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 2a0c_1_X DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX TEGVPSTAIR 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 0.000 176.258 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.170 55.300 -0.216 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.111 0.000 1.302 2 E N 1.728 121.879 120.200 -0.081 0.000 2.396 2 E HA -0.139 4.255 4.350 0.074 0.000 0.200 2 E C 0.291 176.813 176.600 -0.130 0.000 1.023 2 E CA 1.836 58.189 56.400 -0.079 0.000 0.857 2 E CB -0.394 29.264 29.700 -0.070 0.000 0.775 2 E HN 0.688 nan 8.360 nan 0.000 0.525 3 N N -0.332 118.235 118.700 -0.222 0.000 2.512 3 N HA 0.000 4.785 4.740 0.074 0.000 0.183 3 N C -0.692 174.432 175.510 -0.643 0.000 1.073 3 N CA 0.614 53.387 53.050 -0.461 0.000 0.911 3 N CB 0.093 38.196 38.487 -0.640 0.000 0.964 3 N HN 0.187 nan 8.380 nan 0.000 0.447 4 F N 0.542 120.431 119.950 -0.102 0.000 2.508 4 F HA 0.294 4.866 4.527 0.075 0.000 0.325 4 F C 0.079 175.828 175.800 -0.084 0.000 1.090 4 F CA -1.224 56.723 58.000 -0.089 0.000 0.945 4 F CB 1.477 40.417 39.000 -0.100 0.000 1.156 4 F HN -0.170 nan 8.300 nan 0.000 0.463 5 Q N 1.728 121.599 119.800 0.118 0.000 2.307 5 Q HA 0.503 4.887 4.340 0.074 0.000 0.262 5 Q C -1.268 174.758 176.000 0.044 0.000 0.961 5 Q CA -1.158 54.673 55.803 0.046 0.000 0.882 5 Q CB 1.865 30.611 28.738 0.014 0.000 1.264 5 Q HN 0.471 nan 8.270 nan 0.000 0.446 6 K N 1.576 121.972 120.400 -0.005 0.000 2.401 6 K HA 0.077 4.441 4.320 0.074 0.000 0.278 6 K C 0.085 176.704 176.600 0.033 0.000 1.018 6 K CA -0.111 56.170 56.287 -0.010 0.000 0.981 6 K CB 1.032 33.455 32.500 -0.128 0.000 0.933 6 K HN 0.519 nan 8.250 nan 0.000 0.477 7 V N 1.838 121.786 119.914 0.058 0.000 2.690 7 V HA -0.014 4.150 4.120 0.074 0.000 0.240 7 V C 0.094 176.231 176.094 0.072 0.000 1.078 7 V CA 0.851 63.171 62.300 0.034 0.000 1.102 7 V CB -0.154 31.652 31.823 -0.028 0.000 0.800 7 V HN 0.982 nan 8.190 nan 0.000 0.479 8 E N -0.777 119.498 120.200 0.124 0.000 2.388 8 E HA 0.269 4.663 4.350 0.074 0.000 0.281 8 E C -1.127 175.529 176.600 0.093 0.000 1.046 8 E CA -0.845 55.627 56.400 0.119 0.000 0.825 8 E CB 1.364 31.094 29.700 0.049 0.000 1.243 8 E HN -0.006 nan 8.360 nan 0.000 0.438 9 K N 2.629 123.005 120.400 -0.040 0.000 2.363 9 K HA 0.167 4.531 4.320 0.074 0.000 0.289 9 K C 0.537 177.013 176.600 -0.207 0.000 1.063 9 K CA 0.005 56.056 56.287 -0.393 0.000 0.967 9 K CB 0.371 32.659 32.500 -0.353 0.000 0.987 9 K HN 0.567 nan 8.250 nan 0.000 0.473 10 I N 2.467 122.916 120.570 -0.202 0.000 2.353 10 I HA -0.100 4.114 4.170 0.074 0.000 0.248 10 I C 1.178 177.242 176.117 -0.088 0.000 1.119 10 I CA 1.160 62.419 61.300 -0.068 0.000 1.417 10 I CB 0.203 38.207 38.000 0.006 0.000 1.078 10 I HN 0.904 nan 8.210 nan 0.000 0.421 11 G N 0.119 108.828 108.800 -0.150 0.000 2.333 11 G HA2 0.176 4.180 3.960 0.074 0.000 0.288 11 G HA3 0.176 4.180 3.960 0.074 0.000 0.288 11 G C -1.510 173.335 174.900 -0.092 0.000 1.286 11 G CA -0.745 44.297 45.100 -0.097 0.000 0.865 11 G HN 0.147 nan 8.290 nan 0.000 0.506 12 E N 0.039 120.227 120.200 -0.021 0.000 2.621 12 E HA 0.494 4.888 4.350 0.074 0.000 0.263 12 E C 0.535 177.165 176.600 0.049 0.000 1.033 12 E CA -0.471 55.958 56.400 0.047 0.000 0.778 12 E CB 1.517 31.339 29.700 0.203 0.000 1.426 12 E HN 0.816 nan 8.360 nan 0.000 0.394 13 G N 0.994 109.817 108.800 0.039 0.000 2.529 13 G HA2 -0.010 3.994 3.960 0.074 0.000 0.277 13 G HA3 -0.010 3.994 3.960 0.074 0.000 0.277 13 G C 0.951 175.884 174.900 0.055 0.000 1.383 13 G CA -0.052 45.088 45.100 0.066 0.000 1.050 13 G HN 0.360 nan 8.290 nan 0.000 0.526 14 T N -0.975 113.583 114.554 0.008 0.000 2.821 14 T HA -0.107 4.287 4.350 0.074 0.000 0.267 14 T C 1.902 176.464 174.700 -0.231 0.000 1.046 14 T CA 1.809 63.776 62.100 -0.222 0.000 1.139 14 T CB -0.306 68.239 68.868 -0.539 0.000 0.871 14 T HN 0.509 nan 8.240 nan 0.000 0.454 15 Y N 1.149 121.428 120.300 -0.034 0.000 2.503 15 Y HA 0.509 5.101 4.550 0.071 0.000 0.277 15 Y C 1.676 177.505 175.900 -0.120 0.000 1.102 15 Y CA -0.196 57.852 58.100 -0.088 0.000 1.261 15 Y CB 0.374 38.801 38.460 -0.054 0.000 1.096 15 Y HN 0.405 nan 8.280 nan 0.000 0.546 16 G N -0.317 108.525 108.800 0.070 0.000 2.435 16 G HA2 0.410 4.415 3.960 0.074 0.000 0.296 16 G HA3 0.410 4.415 3.960 0.074 0.000 0.296 16 G C -1.742 173.052 174.900 -0.177 0.000 1.240 16 G CA -0.334 44.689 45.100 -0.128 0.000 0.872 16 G HN 0.053 nan 8.290 nan 0.000 0.480 17 V N -1.426 118.330 119.914 -0.265 0.000 2.612 17 V HA 0.847 5.012 4.120 0.074 0.000 0.301 17 V C -0.101 175.948 176.094 -0.074 0.000 1.046 17 V CA -1.002 61.167 62.300 -0.219 0.000 0.946 17 V CB 1.334 32.991 31.823 -0.276 0.000 1.003 17 V HN 0.741 nan 8.190 nan 0.000 0.459 18 V N 4.402 124.235 119.914 -0.134 0.000 2.417 18 V HA 0.523 4.687 4.120 0.074 0.000 0.291 18 V C -0.909 175.063 176.094 -0.203 0.000 1.024 18 V CA -0.375 61.890 62.300 -0.058 0.000 0.861 18 V CB 1.106 32.904 31.823 -0.041 0.000 0.985 18 V HN 0.856 nan 8.190 nan 0.000 0.436 19 Y N 2.461 122.770 120.300 0.016 0.000 2.429 19 Y HA 0.454 5.048 4.550 0.074 0.000 0.342 19 Y C 0.351 176.253 175.900 0.004 0.000 1.004 19 Y CA -0.767 57.338 58.100 0.009 0.000 1.075 19 Y CB 1.880 40.339 38.460 -0.002 0.000 1.214 19 Y HN 0.499 nan 8.280 nan 0.000 0.455 20 K N 2.365 122.831 120.400 0.110 0.000 2.322 20 K HA 0.707 5.071 4.320 0.074 0.000 0.283 20 K C -1.018 175.571 176.600 -0.019 0.000 1.042 20 K CA -0.053 56.197 56.287 -0.061 0.000 0.958 20 K CB 0.332 32.681 32.500 -0.251 0.000 0.984 20 K HN 0.804 nan 8.250 nan 0.000 0.473 21 A N 4.537 127.321 122.820 -0.060 0.000 2.587 21 A HA 0.555 4.919 4.320 0.074 0.000 0.293 21 A C -1.320 176.287 177.584 0.038 0.000 1.087 21 A CA -0.969 51.075 52.037 0.011 0.000 0.692 21 A CB 1.365 20.377 19.000 0.020 0.000 1.291 21 A HN 0.805 nan 8.150 nan 0.000 0.407 22 R N 1.527 122.085 120.500 0.096 0.000 2.445 22 R HA 0.326 4.710 4.340 0.074 0.000 0.308 22 R C -0.676 175.724 176.300 0.166 0.000 0.961 22 R CA -0.925 55.233 56.100 0.096 0.000 0.862 22 R CB 1.480 31.796 30.300 0.027 0.000 1.144 22 R HN 0.754 nan 8.270 nan 0.000 0.447 23 N N 2.386 121.173 118.700 0.144 0.000 2.497 23 N HA -0.020 4.764 4.740 0.074 0.000 0.268 23 N C 0.321 175.752 175.510 -0.132 0.000 1.171 23 N CA 0.448 53.443 53.050 -0.093 0.000 0.948 23 N CB 1.014 39.456 38.487 -0.074 0.000 1.069 23 N HN 0.510 nan 8.380 nan 0.000 0.460 24 K N 2.954 123.221 120.400 -0.223 0.000 2.167 24 K HA 0.025 4.389 4.320 0.074 0.000 0.203 24 K C 1.541 178.067 176.600 -0.124 0.000 1.052 24 K CA 0.875 57.075 56.287 -0.145 0.000 0.956 24 K CB 0.133 32.540 32.500 -0.155 0.000 0.735 24 K HN 0.505 nan 8.250 nan 0.000 0.451 25 L N 0.257 121.386 121.223 -0.156 0.000 1.982 25 L HA -0.126 4.258 4.340 0.074 0.000 0.206 25 L C 2.734 179.558 176.870 -0.076 0.000 1.078 25 L CA 1.759 56.532 54.840 -0.111 0.000 0.749 25 L CB -1.260 40.725 42.059 -0.123 0.000 0.894 25 L HN 0.208 nan 8.230 nan 0.000 0.436 26 T N -3.031 111.479 114.554 -0.073 0.000 3.043 26 T HA 0.185 4.579 4.350 0.074 0.000 0.263 26 T C 1.577 176.265 174.700 -0.020 0.000 1.094 26 T CA 0.606 62.684 62.100 -0.037 0.000 1.127 26 T CB 0.187 69.041 68.868 -0.023 0.000 0.905 26 T HN 0.593 nan 8.240 nan 0.000 0.490 27 G N 0.938 109.724 108.800 -0.024 0.000 2.179 27 G HA2 -0.258 3.747 3.960 0.074 0.000 0.260 27 G HA3 -0.258 3.747 3.960 0.074 0.000 0.260 27 G C -0.100 174.812 174.900 0.018 0.000 0.977 27 G CA 0.275 45.372 45.100 -0.006 0.000 0.641 27 G HN 0.833 nan 8.290 nan 0.000 0.533 28 E N 0.302 120.523 120.200 0.035 0.000 2.398 28 E HA 0.465 4.860 4.350 0.074 0.000 0.263 28 E C 0.536 177.179 176.600 0.071 0.000 1.046 28 E CA -0.218 56.218 56.400 0.061 0.000 0.908 28 E CB 0.982 30.729 29.700 0.078 0.000 0.963 28 E HN 0.361 nan 8.360 nan 0.000 0.431 29 V N 5.475 125.419 119.914 0.050 0.000 2.432 29 V HA 0.417 4.581 4.120 0.074 0.000 0.275 29 V C 0.078 176.194 176.094 0.037 0.000 1.043 29 V CA -0.304 61.988 62.300 -0.013 0.000 0.925 29 V CB 0.830 32.588 31.823 -0.109 0.000 0.985 29 V HN 0.586 nan 8.190 nan 0.000 0.466 30 V N 2.133 122.062 119.914 0.025 0.000 3.158 30 V HA 1.037 5.202 4.120 0.074 0.000 0.311 30 V C -0.194 175.960 176.094 0.101 0.000 1.181 30 V CA -1.050 61.314 62.300 0.108 0.000 1.054 30 V CB 2.029 33.904 31.823 0.087 0.000 1.085 30 V HN 0.997 nan 8.190 nan 0.000 0.446 31 A N 1.904 124.855 122.820 0.220 0.000 2.304 31 A HA 0.848 5.212 4.320 0.074 0.000 0.323 31 A C -0.759 176.929 177.584 0.173 0.000 1.195 31 A CA -0.626 51.550 52.037 0.231 0.000 0.826 31 A CB 0.772 19.945 19.000 0.288 0.000 1.184 31 A HN 0.950 nan 8.150 nan 0.000 0.496 32 L N 2.528 123.819 121.223 0.114 0.000 2.305 32 L HA 0.431 4.816 4.340 0.074 0.000 0.284 32 L C 0.123 177.097 176.870 0.172 0.000 1.013 32 L CA -0.444 54.439 54.840 0.071 0.000 0.819 32 L CB 1.715 43.745 42.059 -0.049 0.000 1.227 32 L HN 0.781 nan 8.230 nan 0.000 0.417 33 K N 4.531 125.051 120.400 0.201 0.000 2.240 33 K HA 0.365 4.729 4.320 0.074 0.000 0.271 33 K C -0.854 175.783 176.600 0.061 0.000 1.018 33 K CA -0.632 55.746 56.287 0.150 0.000 0.874 33 K CB 0.886 33.513 32.500 0.211 0.000 1.098 33 K HN 0.419 nan 8.250 nan 0.000 0.458 34 K N 5.035 125.431 120.400 -0.007 0.000 2.263 34 K HA 0.346 4.710 4.320 0.074 0.000 0.272 34 K C -0.671 175.807 176.600 -0.204 0.000 1.033 34 K CA -0.437 55.727 56.287 -0.205 0.000 0.884 34 K CB 1.104 33.507 32.500 -0.162 0.000 1.107 34 K HN 0.434 nan 8.250 nan 0.000 0.460 35 I N 3.478 123.905 120.570 -0.239 0.000 2.441 35 I HA 0.352 4.566 4.170 0.074 0.000 0.295 35 I C -0.027 175.968 176.117 -0.204 0.000 0.994 35 I CA -0.928 60.264 61.300 -0.179 0.000 1.144 35 I CB 1.433 39.361 38.000 -0.119 0.000 1.314 35 I HN 0.456 nan 8.210 nan 0.000 0.445 42 E N 1.164 121.386 120.200 0.038 0.000 2.676 42 E HA 0.414 4.808 4.350 0.074 0.000 0.225 42 E C 1.396 178.032 176.600 0.061 0.000 0.944 42 E CA 0.121 56.547 56.400 0.044 0.000 1.156 42 E CB 0.799 30.525 29.700 0.043 0.000 1.117 42 E HN 1.164 nan 8.360 nan 0.000 0.523 43 G N 1.041 109.892 108.800 0.085 0.000 2.192 43 G HA2 -0.267 3.737 3.960 0.074 0.000 0.193 43 G HA3 -0.267 3.737 3.960 0.074 0.000 0.193 43 G C 0.230 175.239 174.900 0.183 0.000 0.999 43 G CA -0.328 44.845 45.100 0.122 0.000 0.659 43 G HN 0.304 nan 8.290 nan 0.000 0.503 44 V N -0.182 119.811 119.914 0.132 0.000 3.708 44 V HA -0.133 4.031 4.120 0.074 0.000 0.505 44 V C -1.239 174.909 176.094 0.090 0.000 0.682 44 V CA 0.146 62.500 62.300 0.089 0.000 2.034 44 V CB -1.092 30.695 31.823 -0.060 0.000 2.447 44 V HN 0.563 nan 8.190 nan 0.000 0.509 45 P HA 0.077 nan 4.420 nan 0.000 0.261 45 P C 1.113 178.440 177.300 0.045 0.000 1.173 45 P CA 1.000 64.153 63.100 0.088 0.000 0.760 45 P CB 0.653 32.422 31.700 0.116 0.000 0.783 46 S N 1.466 117.193 115.700 0.045 0.000 2.399 46 S HA -0.168 4.346 4.470 0.074 0.000 0.231 46 S C 1.648 176.246 174.600 -0.003 0.000 1.022 46 S CA 1.858 60.078 58.200 0.032 0.000 0.983 46 S CB -1.333 61.893 63.200 0.043 0.000 0.803 46 S HN 0.426 nan 8.310 nan 0.000 0.480 47 T N 2.766 117.315 114.554 -0.009 0.000 2.684 47 T HA -0.022 4.372 4.350 0.074 0.000 0.267 47 T C 2.218 176.862 174.700 -0.092 0.000 1.036 47 T CA 1.666 63.745 62.100 -0.036 0.000 1.148 47 T CB -0.969 67.885 68.868 -0.022 0.000 0.863 47 T HN 0.677 nan 8.240 nan 0.000 0.436 48 A N 0.709 123.448 122.820 -0.135 0.000 1.933 48 A HA -0.050 4.314 4.320 0.074 0.000 0.218 48 A C 2.223 179.672 177.584 -0.224 0.000 1.175 48 A CA 1.276 53.131 52.037 -0.303 0.000 0.628 48 A CB -0.737 17.990 19.000 -0.456 0.000 0.814 48 A HN 0.409 nan 8.150 nan 0.000 0.444 49 I N -0.729 119.762 120.570 -0.132 0.000 2.179 49 I HA -0.190 4.024 4.170 0.074 0.000 0.242 49 I C 2.527 178.601 176.117 -0.073 0.000 1.088 49 I CA 1.511 62.752 61.300 -0.099 0.000 1.357 49 I CB -0.360 37.604 38.000 -0.060 0.000 1.051 49 I HN 0.209 nan 8.210 nan 0.000 0.409 50 R N 0.102 120.568 120.500 -0.057 0.000 2.083 50 R HA -0.207 4.177 4.340 0.074 0.000 0.237 50 R C 2.198 178.461 176.300 -0.061 0.000 1.137 50 R CA 1.457 57.530 56.100 -0.044 0.000 0.951 50 R CB -0.218 30.063 30.300 -0.032 0.000 0.851 50 R HN 0.223 nan 8.270 nan 0.000 0.434 51 E N -0.153 119.993 120.200 -0.090 0.000 2.072 51 E HA -0.072 4.322 4.350 0.074 0.000 0.190 51 E C 1.794 178.336 176.600 -0.096 0.000 0.982 51 E CA 1.003 57.347 56.400 -0.094 0.000 0.803 51 E CB -0.036 29.587 29.700 -0.129 0.000 0.755 51 E HN 0.315 nan 8.360 nan 0.000 0.453 52 I N 0.042 120.535 120.570 -0.127 0.000 2.315 52 I HA -0.224 3.990 4.170 0.074 0.000 0.248 52 I C 2.053 178.124 176.117 -0.076 0.000 1.117 52 I CA 0.737 61.970 61.300 -0.111 0.000 1.404 52 I CB -0.115 37.802 38.000 -0.140 0.000 1.071 52 I HN -0.018 nan 8.210 nan 0.000 0.419 53 S N 0.875 116.536 115.700 -0.065 0.000 2.383 53 S HA -0.143 4.371 4.470 0.074 0.000 0.229 53 S C 1.925 176.501 174.600 -0.041 0.000 1.030 53 S CA 1.303 59.475 58.200 -0.047 0.000 1.002 53 S CB -0.359 62.822 63.200 -0.033 0.000 0.829 53 S HN 0.334 nan 8.310 nan 0.000 0.467 54 L N 0.927 122.126 121.223 -0.041 0.000 2.362 54 L HA 0.026 4.410 4.340 0.074 0.000 0.219 54 L C 1.809 178.659 176.870 -0.034 0.000 1.134 54 L CA 0.628 55.446 54.840 -0.037 0.000 0.807 54 L CB -0.407 41.632 42.059 -0.034 0.000 0.927 54 L HN 0.290 nan 8.230 nan 0.000 0.447 55 L N -0.998 120.210 121.223 -0.026 0.000 2.270 55 L HA -0.095 4.289 4.340 0.074 0.000 0.210 55 L C 2.333 179.200 176.870 -0.005 0.000 1.104 55 L CA 0.640 55.479 54.840 -0.001 0.000 0.804 55 L CB -0.433 41.639 42.059 0.022 0.000 0.937 55 L HN 0.166 nan 8.230 nan 0.000 0.450 56 K N 0.341 120.723 120.400 -0.031 0.000 2.281 56 K HA -0.197 4.167 4.320 0.074 0.000 0.203 56 K C 1.474 178.063 176.600 -0.019 0.000 1.046 56 K CA 1.145 57.410 56.287 -0.036 0.000 0.938 56 K CB 0.054 32.527 32.500 -0.045 0.000 0.737 56 K HN 0.185 nan 8.250 nan 0.000 0.458 57 E N 0.156 120.344 120.200 -0.020 0.000 2.472 57 E HA 0.092 4.486 4.350 0.074 0.000 0.196 57 E C 0.042 176.639 176.600 -0.005 0.000 1.033 57 E CA 0.097 56.484 56.400 -0.021 0.000 0.886 57 E CB 0.395 30.071 29.700 -0.040 0.000 0.944 57 E HN 0.059 nan 8.360 nan 0.000 0.492 58 L N 2.302 123.534 121.223 0.015 0.000 2.389 58 L HA 0.293 4.677 4.340 0.074 0.000 0.265 58 L C -0.952 176.007 176.870 0.148 0.000 1.167 58 L CA 0.140 55.036 54.840 0.094 0.000 1.045 58 L CB -0.378 41.706 42.059 0.040 0.000 1.351 58 L HN 0.014 nan 8.230 nan 0.000 0.419 59 N N 2.040 120.809 118.700 0.114 0.000 2.408 59 N HA 0.466 5.250 4.740 0.074 0.000 0.280 59 N C -1.106 174.256 175.510 -0.247 0.000 1.002 59 N CA -0.565 52.468 53.050 -0.028 0.000 0.907 59 N CB 1.417 39.886 38.487 -0.030 0.000 1.161 59 N HN 0.442 nan 8.380 nan 0.000 0.488 60 H N 1.252 120.090 119.070 -0.388 0.000 3.046 60 H HA 0.271 4.874 4.556 0.078 0.000 0.363 60 H C -2.266 172.895 175.328 -0.278 0.000 1.203 60 H CA -1.615 54.105 56.048 -0.547 0.000 1.169 60 H CB 1.901 31.102 29.762 -0.935 0.000 1.851 60 H HN 0.294 nan 8.280 nan 0.000 0.546 61 P HA -0.053 nan 4.420 nan 0.000 0.221 61 P C -0.243 177.014 177.300 -0.073 0.000 1.145 61 P CA 1.220 64.160 63.100 -0.268 0.000 0.795 61 P CB 0.183 31.684 31.700 -0.330 0.000 0.775 62 N N -1.029 117.756 118.700 0.143 0.000 2.273 62 N HA 0.220 5.004 4.740 0.074 0.000 0.231 62 N C -0.116 175.449 175.510 0.091 0.000 1.134 62 N CA -0.047 53.085 53.050 0.137 0.000 0.856 62 N CB 0.211 38.786 38.487 0.146 0.000 1.068 62 N HN 0.138 nan 8.380 nan 0.000 0.510 63 I N 0.673 121.289 120.570 0.077 0.000 2.498 63 I HA 0.252 4.466 4.170 0.074 0.000 0.290 63 I C -0.269 175.891 176.117 0.073 0.000 1.032 63 I CA -1.213 60.125 61.300 0.062 0.000 1.073 63 I CB 2.351 40.358 38.000 0.011 0.000 1.251 63 I HN -0.239 nan 8.210 nan 0.000 0.426 64 V N 6.082 126.054 119.914 0.097 0.000 2.493 64 V HA -0.051 4.113 4.120 0.074 0.000 0.292 64 V C 0.729 176.944 176.094 0.201 0.000 1.016 64 V CA -0.038 62.326 62.300 0.107 0.000 1.097 64 V CB 0.288 32.139 31.823 0.046 0.000 0.947 64 V HN 0.666 nan 8.190 nan 0.000 0.479 65 K N 4.698 125.191 120.400 0.156 0.000 2.436 65 K HA 0.083 4.447 4.320 0.074 0.000 0.282 65 K C -0.344 176.369 176.600 0.187 0.000 1.044 65 K CA -0.597 55.770 56.287 0.134 0.000 1.028 65 K CB 0.297 32.841 32.500 0.073 0.000 0.919 65 K HN 0.517 nan 8.250 nan 0.000 0.474 66 L N 6.909 128.182 121.223 0.084 0.000 2.342 66 L HA 0.045 4.429 4.340 0.074 0.000 0.285 66 L C 0.396 177.174 176.870 -0.153 0.000 1.095 66 L CA 0.080 54.790 54.840 -0.217 0.000 0.843 66 L CB 0.459 42.368 42.059 -0.250 0.000 1.201 66 L HN 0.774 nan 8.230 nan 0.000 0.445 67 L N 3.513 124.645 121.223 -0.151 0.000 2.023 67 L HA 0.165 4.549 4.340 0.074 0.000 0.205 67 L C 0.687 177.514 176.870 -0.072 0.000 1.073 67 L CA 1.121 55.922 54.840 -0.065 0.000 0.745 67 L CB -0.720 41.333 42.059 -0.011 0.000 0.900 67 L HN 0.654 nan 8.230 nan 0.000 0.435 68 D N -2.510 117.820 120.400 -0.116 0.000 2.622 68 D HA 0.418 5.102 4.640 0.074 0.000 0.255 68 D C -1.412 174.826 176.300 -0.103 0.000 1.246 68 D CA -0.280 53.678 54.000 -0.069 0.000 0.795 68 D CB 3.264 44.069 40.800 0.009 0.000 1.369 68 D HN -0.361 nan 8.370 nan 0.000 0.425 69 V N 1.864 121.750 119.914 -0.047 0.000 2.483 69 V HA 0.460 4.624 4.120 0.074 0.000 0.297 69 V C -0.264 175.861 176.094 0.053 0.000 1.027 69 V CA -0.569 61.716 62.300 -0.024 0.000 0.855 69 V CB 1.667 33.464 31.823 -0.042 0.000 0.995 69 V HN 0.356 nan 8.190 nan 0.000 0.424 70 I N 4.295 124.934 120.570 0.116 0.000 2.382 70 I HA 0.418 4.632 4.170 0.074 0.000 0.286 70 I C -0.197 176.090 176.117 0.284 0.000 1.002 70 I CA -0.402 61.006 61.300 0.180 0.000 1.135 70 I CB 1.211 39.309 38.000 0.163 0.000 1.288 70 I HN 0.665 nan 8.210 nan 0.000 0.448 71 H N 6.307 125.446 119.070 0.115 0.000 2.641 71 H HA 0.489 5.090 4.556 0.075 0.000 0.295 71 H C -1.111 174.284 175.328 0.112 0.000 1.070 71 H CA -0.436 55.677 56.048 0.107 0.000 1.257 71 H CB 0.754 30.556 29.762 0.067 0.000 1.393 71 H HN 0.655 nan 8.280 nan 0.000 0.464 72 T N 3.321 118.042 114.554 0.278 0.000 2.991 72 T HA 0.103 4.497 4.350 0.074 0.000 0.303 72 T C -0.261 174.519 174.700 0.133 0.000 1.015 72 T CA -1.091 61.097 62.100 0.145 0.000 1.007 72 T CB 1.615 70.599 68.868 0.192 0.000 1.034 72 T HN 0.749 nan 8.240 nan 0.000 0.446 73 E N 1.793 122.017 120.200 0.039 0.000 2.360 73 E HA -0.240 4.154 4.350 0.074 0.000 0.238 73 E C -0.431 176.201 176.600 0.052 0.000 1.186 73 E CA 0.237 56.658 56.400 0.036 0.000 0.719 73 E CB -1.465 28.271 29.700 0.061 0.000 1.236 73 E HN 0.858 nan 8.360 nan 0.000 0.386 74 N N -0.354 118.352 118.700 0.009 0.000 2.716 74 N HA -0.212 4.573 4.740 0.074 0.000 0.250 74 N C -0.349 175.319 175.510 0.262 0.000 1.033 74 N CA 1.861 55.001 53.050 0.150 0.000 0.727 74 N CB -0.585 37.969 38.487 0.112 0.000 0.950 74 N HN 0.513 nan 8.380 nan 0.000 0.541 75 K N 0.061 120.623 120.400 0.270 0.000 2.340 75 K HA 0.608 4.972 4.320 0.074 0.000 0.244 75 K C -1.009 175.655 176.600 0.107 0.000 0.973 75 K CA -0.728 55.623 56.287 0.107 0.000 0.828 75 K CB 1.604 34.117 32.500 0.021 0.000 1.226 75 K HN 0.048 nan 8.250 nan 0.000 0.437 76 L N 3.832 124.978 121.223 -0.128 0.000 2.376 76 L HA 0.421 4.806 4.340 0.074 0.000 0.275 76 L C -1.650 175.064 176.870 -0.260 0.000 0.987 76 L CA -0.747 54.038 54.840 -0.092 0.000 0.828 76 L CB 1.097 43.116 42.059 -0.066 0.000 1.249 76 L HN 0.695 nan 8.230 nan 0.000 0.409 77 Y N 4.637 124.944 120.300 0.012 0.000 2.335 77 Y HA 0.459 5.053 4.550 0.074 0.000 0.338 77 Y C -0.043 175.818 175.900 -0.065 0.000 0.977 77 Y CA -0.700 57.385 58.100 -0.025 0.000 1.114 77 Y CB 1.774 40.208 38.460 -0.044 0.000 1.182 77 Y HN 0.309 nan 8.280 nan 0.000 0.463 78 L N 4.867 126.121 121.223 0.052 0.000 2.296 78 L HA 0.565 4.949 4.340 0.074 0.000 0.286 78 L C -0.830 175.938 176.870 -0.170 0.000 1.023 78 L CA -1.126 53.640 54.840 -0.123 0.000 0.812 78 L CB 1.379 43.375 42.059 -0.105 0.000 1.223 78 L HN 0.354 nan 8.230 nan 0.000 0.421 79 V N 3.746 123.474 119.914 -0.311 0.000 2.328 79 V HA 0.401 4.565 4.120 0.074 0.000 0.278 79 V C -0.242 175.675 176.094 -0.294 0.000 1.021 79 V CA -0.320 61.846 62.300 -0.223 0.000 0.838 79 V CB 0.850 32.578 31.823 -0.159 0.000 0.999 79 V HN 0.394 nan 8.190 nan 0.000 0.447 80 F N 1.877 121.826 119.950 -0.001 0.000 2.483 80 F HA 0.455 5.026 4.527 0.073 0.000 0.329 80 F C 0.792 176.625 175.800 0.054 0.000 1.064 80 F CA -0.870 57.145 58.000 0.026 0.000 0.986 80 F CB 1.168 40.183 39.000 0.025 0.000 1.218 80 F HN 0.584 nan 8.300 nan 0.000 0.484 81 E N 1.679 122.043 120.200 0.272 0.000 2.437 81 E HA -0.017 4.377 4.350 0.074 0.000 0.263 81 E C -1.471 175.263 176.600 0.223 0.000 1.030 81 E CA -0.241 56.282 56.400 0.204 0.000 0.934 81 E CB 0.629 30.414 29.700 0.140 0.000 0.943 81 E HN 0.491 nan 8.360 nan 0.000 0.444 82 F N 4.084 124.061 119.950 0.045 0.000 2.408 82 F HA 0.402 4.974 4.527 0.075 0.000 0.344 82 F C -1.295 174.482 175.800 -0.039 0.000 1.112 82 F CA -0.761 57.227 58.000 -0.020 0.000 1.096 82 F CB 0.709 39.671 39.000 -0.062 0.000 1.129 82 F HN 0.401 nan 8.300 nan 0.000 0.486 83 L N 5.740 126.493 121.223 -0.784 0.000 2.334 83 L HA 0.339 4.723 4.340 0.074 0.000 0.273 83 L C 0.344 176.618 176.870 -0.994 0.000 1.013 83 L CA -0.384 54.085 54.840 -0.618 0.000 0.816 83 L CB 1.726 43.598 42.059 -0.311 0.000 1.278 83 L HN 0.643 nan 8.230 nan 0.000 0.431 84 H N -0.504 118.277 119.070 -0.481 0.000 2.551 84 H HA 0.228 4.828 4.556 0.073 0.000 0.266 84 H C -0.124 175.099 175.328 -0.175 0.000 0.964 84 H CA 0.398 56.273 56.048 -0.287 0.000 1.180 84 H CB 0.473 30.213 29.762 -0.036 0.000 1.408 84 H HN 0.478 nan 8.280 nan 0.000 0.563 85 Q N 0.521 120.263 119.800 -0.097 0.000 2.435 85 Q HA 0.235 4.619 4.340 0.074 0.000 0.282 85 Q C -1.717 174.219 176.000 -0.107 0.000 1.020 85 Q CA -1.052 54.716 55.803 -0.059 0.000 0.820 85 Q CB 2.018 30.758 28.738 0.002 0.000 1.436 85 Q HN 0.283 nan 8.270 nan 0.000 0.395 86 D N 0.928 121.289 120.400 -0.063 0.000 2.340 86 D HA 0.193 4.878 4.640 0.074 0.000 0.243 86 D C 0.361 176.656 176.300 -0.007 0.000 0.988 86 D CA -0.737 53.218 54.000 -0.075 0.000 0.959 86 D CB 0.991 41.744 40.800 -0.078 0.000 1.226 86 D HN 0.477 nan 8.370 nan 0.000 0.509 87 L N 0.682 121.888 121.223 -0.029 0.000 2.141 87 L HA -0.028 4.356 4.340 0.074 0.000 0.209 87 L C 2.067 179.008 176.870 0.118 0.000 1.094 87 L CA 1.697 56.576 54.840 0.064 0.000 0.763 87 L CB -0.624 41.432 42.059 -0.005 0.000 0.908 87 L HN 0.636 nan 8.230 nan 0.000 0.437 88 K N -0.244 120.186 120.400 0.049 0.000 2.032 88 K HA -0.229 4.135 4.320 0.074 0.000 0.209 88 K C 2.069 178.715 176.600 0.077 0.000 1.048 88 K CA 1.810 58.131 56.287 0.057 0.000 0.927 88 K CB -0.044 32.467 32.500 0.018 0.000 0.712 88 K HN 0.358 nan 8.250 nan 0.000 0.441 89 K N -0.408 120.038 120.400 0.078 0.000 2.148 89 K HA -0.142 4.222 4.320 0.074 0.000 0.204 89 K C 2.039 178.720 176.600 0.135 0.000 1.050 89 K CA 1.215 57.553 56.287 0.084 0.000 0.942 89 K CB -0.230 32.312 32.500 0.070 0.000 0.724 89 K HN 0.137 nan 8.250 nan 0.000 0.446 90 F N 1.711 121.673 119.950 0.021 0.000 2.186 90 F HA -0.066 4.505 4.527 0.072 0.000 0.299 90 F C 2.058 177.890 175.800 0.053 0.000 1.090 90 F CA 1.226 59.251 58.000 0.042 0.000 1.307 90 F CB -0.074 38.967 39.000 0.067 0.000 1.019 90 F HN -0.104 nan 8.300 nan 0.000 0.489 91 M N -0.082 119.543 119.600 0.041 0.000 2.117 91 M HA -0.219 4.305 4.480 0.074 0.000 0.262 91 M C 1.709 177.969 176.300 -0.067 0.000 1.065 91 M CA 1.810 57.088 55.300 -0.037 0.000 1.114 91 M CB -0.521 32.118 32.600 0.066 0.000 1.361 91 M HN 0.011 nan 8.290 nan 0.000 0.408 92 D N 0.432 120.821 120.400 -0.019 0.000 2.144 92 D HA -0.067 4.618 4.640 0.074 0.000 0.200 92 D C 1.906 178.175 176.300 -0.052 0.000 0.978 92 D CA 1.508 55.498 54.000 -0.016 0.000 0.833 92 D CB -0.189 40.619 40.800 0.013 0.000 0.961 92 D HN 0.336 nan 8.370 nan 0.000 0.470 93 A N 0.103 122.876 122.820 -0.079 0.000 2.119 93 A HA -0.027 4.337 4.320 0.074 0.000 0.217 93 A C 2.076 179.556 177.584 -0.174 0.000 1.153 93 A CA 0.964 52.939 52.037 -0.103 0.000 0.692 93 A CB 0.013 18.969 19.000 -0.074 0.000 0.799 93 A HN 0.093 nan 8.150 nan 0.000 0.458 94 S N -0.722 114.823 115.700 -0.259 0.000 2.557 94 S HA 0.383 4.897 4.470 0.074 0.000 0.223 94 S C 1.849 176.362 174.600 -0.145 0.000 0.969 94 S CA 0.319 58.363 58.200 -0.261 0.000 0.927 94 S CB 0.223 63.169 63.200 -0.424 0.000 0.806 94 S HN 0.721 nan 8.310 nan 0.000 0.489 95 A N 2.090 124.848 122.820 -0.104 0.000 1.940 95 A HA -0.145 4.219 4.320 0.074 0.000 0.221 95 A C 1.857 179.409 177.584 -0.053 0.000 1.190 95 A CA 1.507 53.506 52.037 -0.063 0.000 0.647 95 A CB -0.627 18.348 19.000 -0.042 0.000 0.821 95 A HN 0.527 nan 8.150 nan 0.000 0.457 96 L N -1.171 120.020 121.223 -0.053 0.000 2.249 96 L HA -0.030 4.355 4.340 0.074 0.000 0.207 96 L C 2.753 179.599 176.870 -0.040 0.000 1.090 96 L CA 1.535 56.351 54.840 -0.041 0.000 0.802 96 L CB -0.768 41.270 42.059 -0.033 0.000 0.947 96 L HN 0.646 nan 8.230 nan 0.000 0.453 97 T N -2.896 111.628 114.554 -0.050 0.000 3.031 97 T HA 0.326 4.720 4.350 0.074 0.000 0.254 97 T C 1.104 175.778 174.700 -0.043 0.000 1.060 97 T CA 0.449 62.524 62.100 -0.042 0.000 1.135 97 T CB 0.214 69.056 68.868 -0.043 0.000 0.896 97 T HN 0.403 nan 8.240 nan 0.000 0.472 98 G N 1.335 110.098 108.800 -0.060 0.000 2.733 98 G HA2 -0.083 3.921 3.960 0.074 0.000 0.686 98 G HA3 -0.083 3.921 3.960 0.074 0.000 0.686 98 G C -0.565 174.301 174.900 -0.056 0.000 1.373 98 G CA -0.572 44.497 45.100 -0.052 0.000 0.838 98 G HN 0.686 nan 8.290 nan 0.000 0.588 99 I N 2.339 122.888 120.570 -0.034 0.000 2.496 99 I HA 0.194 4.408 4.170 0.074 0.000 0.285 99 I C -1.483 174.658 176.117 0.040 0.000 1.080 99 I CA -1.515 59.793 61.300 0.014 0.000 1.404 99 I CB 0.861 38.927 38.000 0.109 0.000 1.403 99 I HN 0.245 nan 8.210 nan 0.000 0.539 100 P HA -0.044 nan 4.420 nan 0.000 0.266 100 P C 0.565 177.888 177.300 0.039 0.000 1.195 100 P CA -0.289 62.828 63.100 0.029 0.000 0.768 100 P CB 0.667 32.377 31.700 0.018 0.000 0.838 101 L N 6.807 128.059 121.223 0.049 0.000 2.043 101 L HA -0.112 4.273 4.340 0.074 0.000 0.212 101 L C -0.956 175.935 176.870 0.034 0.000 1.075 101 L CA 2.512 57.401 54.840 0.082 0.000 0.752 101 L CB -1.986 40.128 42.059 0.093 0.000 0.891 101 L HN 0.381 nan 8.230 nan 0.000 0.432 102 P HA -0.175 nan 4.420 nan 0.000 0.216 102 P C 1.901 179.151 177.300 -0.084 0.000 1.150 102 P CA 1.190 64.253 63.100 -0.061 0.000 0.837 102 P CB -0.091 31.573 31.700 -0.059 0.000 0.786 103 L N -0.999 120.164 121.223 -0.099 0.000 2.109 103 L HA -0.031 4.353 4.340 0.074 0.000 0.207 103 L C 2.188 178.911 176.870 -0.244 0.000 1.086 103 L CA 1.447 56.139 54.840 -0.247 0.000 0.760 103 L CB -1.134 40.784 42.059 -0.234 0.000 0.910 103 L HN -0.146 nan 8.230 nan 0.000 0.437 104 I N -0.384 120.180 120.570 -0.010 0.000 2.163 104 I HA -0.360 3.855 4.170 0.074 0.000 0.243 104 I C 2.556 178.785 176.117 0.186 0.000 1.085 104 I CA 1.695 63.090 61.300 0.159 0.000 1.347 104 I CB -0.400 37.763 38.000 0.272 0.000 1.044 104 I HN 0.288 nan 8.210 nan 0.000 0.408 105 K N 0.468 120.953 120.400 0.141 0.000 2.063 105 K HA -0.231 4.133 4.320 0.074 0.000 0.208 105 K C 2.378 179.088 176.600 0.183 0.000 1.048 105 K CA 1.916 58.288 56.287 0.142 0.000 0.928 105 K CB -0.139 32.269 32.500 -0.154 0.000 0.713 105 K HN 0.162 nan 8.250 nan 0.000 0.442 106 S N -0.546 115.182 115.700 0.048 0.000 2.356 106 S HA -0.156 4.358 4.470 0.074 0.000 0.223 106 S C 1.932 176.663 174.600 0.218 0.000 1.032 106 S CA 1.002 59.238 58.200 0.059 0.000 1.005 106 S CB -0.383 62.784 63.200 -0.054 0.000 0.867 106 S HN 0.387 nan 8.310 nan 0.000 0.449 107 Y N 1.205 121.560 120.300 0.092 0.000 2.181 107 Y HA 0.009 4.602 4.550 0.072 0.000 0.288 107 Y C 2.299 178.239 175.900 0.066 0.000 1.146 107 Y CA 0.587 58.727 58.100 0.067 0.000 1.164 107 Y CB -1.235 37.267 38.460 0.071 0.000 0.982 107 Y HN 0.314 nan 8.280 nan 0.000 0.515 108 L N -0.880 120.502 121.223 0.264 0.000 2.017 108 L HA -0.200 4.184 4.340 0.074 0.000 0.208 108 L C 2.252 179.170 176.870 0.080 0.000 1.073 108 L CA 1.529 56.457 54.840 0.147 0.000 0.745 108 L CB -1.189 40.909 42.059 0.064 0.000 0.894 108 L HN 0.120 nan 8.230 nan 0.000 0.432 109 F N 0.244 120.116 119.950 -0.130 0.000 2.095 109 F HA -0.278 4.296 4.527 0.078 0.000 0.298 109 F C 2.520 178.184 175.800 -0.227 0.000 1.104 109 F CA 2.070 59.787 58.000 -0.472 0.000 1.232 109 F CB -0.283 38.393 39.000 -0.541 0.000 0.987 109 F HN 0.233 nan 8.300 nan 0.000 0.475 110 Q N -0.594 119.236 119.800 0.049 0.000 2.084 110 Q HA -0.195 4.189 4.340 0.074 0.000 0.202 110 Q C 2.093 178.051 176.000 -0.069 0.000 0.978 110 Q CA 1.298 57.107 55.803 0.009 0.000 0.844 110 Q CB -0.276 28.526 28.738 0.106 0.000 0.898 110 Q HN 0.327 nan 8.270 nan 0.000 0.426 111 L N 0.203 121.394 121.223 -0.053 0.000 2.109 111 L HA -0.108 4.276 4.340 0.074 0.000 0.207 111 L C 2.123 178.925 176.870 -0.113 0.000 1.086 111 L CA 1.408 56.211 54.840 -0.062 0.000 0.760 111 L CB -0.995 41.045 42.059 -0.031 0.000 0.910 111 L HN 0.254 nan 8.230 nan 0.000 0.437 112 L N -0.986 120.139 121.223 -0.163 0.000 2.081 112 L HA -0.285 4.099 4.340 0.074 0.000 0.212 112 L C 2.627 179.332 176.870 -0.274 0.000 1.080 112 L CA 1.219 55.934 54.840 -0.208 0.000 0.754 112 L CB -0.465 41.439 42.059 -0.257 0.000 0.893 112 L HN 0.376 nan 8.230 nan 0.000 0.433 113 Q N -0.452 119.139 119.800 -0.349 0.000 2.050 113 Q HA -0.163 4.221 4.340 0.074 0.000 0.202 113 Q C 2.371 178.191 176.000 -0.300 0.000 0.980 113 Q CA 1.482 57.122 55.803 -0.271 0.000 0.840 113 Q CB -0.501 28.138 28.738 -0.165 0.000 0.898 113 Q HN 0.630 nan 8.270 nan 0.000 0.424 114 G N 0.944 109.570 108.800 -0.290 0.000 2.476 114 G HA2 -0.259 3.745 3.960 0.074 0.000 0.218 114 G HA3 -0.259 3.745 3.960 0.074 0.000 0.218 114 G C 1.304 176.000 174.900 -0.341 0.000 1.164 114 G CA 0.852 45.705 45.100 -0.411 0.000 0.768 114 G HN 0.124 nan 8.290 nan 0.000 0.560 115 L N 1.278 122.353 121.223 -0.247 0.000 2.056 115 L HA 0.156 4.540 4.340 0.074 0.000 0.207 115 L C 3.300 179.907 176.870 -0.438 0.000 1.078 115 L CA 1.631 56.254 54.840 -0.361 0.000 0.749 115 L CB -0.892 41.000 42.059 -0.278 0.000 0.901 115 L HN 0.274 nan 8.230 nan 0.000 0.433 116 A N -0.915 121.768 122.820 -0.230 0.000 1.940 116 A HA -0.290 4.074 4.320 0.074 0.000 0.219 116 A C 2.298 179.832 177.584 -0.083 0.000 1.176 116 A CA 1.910 53.884 52.037 -0.105 0.000 0.631 116 A CB -0.996 17.958 19.000 -0.077 0.000 0.814 116 A HN 0.406 nan 8.150 nan 0.000 0.446 117 F N 0.977 120.762 119.950 -0.275 0.000 2.075 117 F HA -0.265 4.306 4.527 0.074 0.000 0.297 117 F C 2.741 178.477 175.800 -0.107 0.000 1.113 117 F CA 1.920 59.794 58.000 -0.210 0.000 1.218 117 F CB -0.820 37.943 39.000 -0.395 0.000 0.984 117 F HN 0.488 nan 8.300 nan 0.000 0.472 118 C N 0.777 119.920 119.300 -0.263 0.000 2.413 118 C HA -0.219 4.285 4.460 0.074 0.000 0.276 118 C C 2.695 177.656 174.990 -0.048 0.000 1.236 118 C CA 1.857 60.700 59.018 -0.293 0.000 1.735 118 C CB -1.943 25.448 27.740 -0.582 0.000 2.031 118 C HN 0.627 nan 8.230 nan 0.000 0.474 119 H N 1.693 120.735 119.070 -0.048 0.000 2.387 119 H HA -0.106 4.506 4.556 0.092 0.000 0.299 119 H C 2.699 177.967 175.328 -0.099 0.000 1.090 119 H CA 1.622 57.662 56.048 -0.013 0.000 1.332 119 H CB -0.050 29.730 29.762 0.029 0.000 1.386 119 H HN 0.773 nan 8.280 nan 0.000 0.516 120 S N 0.532 116.182 115.700 -0.083 0.000 2.442 120 S HA -0.165 4.349 4.470 0.074 0.000 0.236 120 S C 1.349 175.682 174.600 -0.444 0.000 1.007 120 S CA 0.974 59.022 58.200 -0.253 0.000 0.965 120 S CB -0.203 62.798 63.200 -0.332 0.000 0.773 120 S HN 0.546 nan 8.310 nan 0.000 0.504 121 H N 1.338 120.274 119.070 -0.224 0.000 2.538 121 H HA 0.339 4.939 4.556 0.074 0.000 0.286 121 H C 0.203 175.480 175.328 -0.085 0.000 1.035 121 H CA 0.253 56.184 56.048 -0.195 0.000 1.169 121 H CB -0.052 29.516 29.762 -0.324 0.000 1.417 121 H HN 0.384 nan 8.280 nan 0.000 0.567 122 R N -0.514 120.003 120.500 0.028 0.000 3.627 122 R HA -0.132 4.252 4.340 0.074 0.000 0.281 122 R C -0.627 175.739 176.300 0.109 0.000 1.140 122 R CA 0.320 56.455 56.100 0.059 0.000 0.761 122 R CB -2.343 27.973 30.300 0.027 0.000 1.181 122 R HN -0.021 nan 8.270 nan 0.000 0.472 123 V N 1.795 121.809 119.914 0.165 0.000 2.398 123 V HA 0.404 4.569 4.120 0.074 0.000 0.286 123 V C 0.678 177.037 176.094 0.442 0.000 1.026 123 V CA -0.665 61.775 62.300 0.234 0.000 0.868 123 V CB 1.549 33.480 31.823 0.180 0.000 0.982 123 V HN 0.160 nan 8.190 nan 0.000 0.443 124 L N 3.288 124.746 121.223 0.391 0.000 2.344 124 L HA 0.505 4.889 4.340 0.074 0.000 0.272 124 L C 1.128 178.163 176.870 0.276 0.000 1.035 124 L CA -0.676 54.423 54.840 0.432 0.000 0.807 124 L CB 1.277 43.507 42.059 0.284 0.000 1.237 124 L HN 0.707 nan 8.230 nan 0.000 0.442 125 H N 1.525 120.530 119.070 -0.110 0.000 2.329 125 H HA 0.008 4.606 4.556 0.070 0.000 0.306 125 H C 1.739 176.952 175.328 -0.192 0.000 1.062 125 H CA 1.547 57.187 56.048 -0.680 0.000 1.364 125 H CB 0.444 29.553 29.762 -1.089 0.000 1.409 125 H HN 0.656 nan 8.280 nan 0.000 0.519 126 R N -0.395 120.204 120.500 0.164 0.000 3.606 126 R HA -0.197 4.187 4.340 0.074 0.000 0.439 126 R C -0.866 175.532 176.300 0.162 0.000 0.585 126 R CA 1.694 57.895 56.100 0.169 0.000 1.521 126 R CB -1.867 28.541 30.300 0.181 0.000 2.112 126 R HN 0.544 nan 8.270 nan 0.000 0.375 127 D N 0.614 121.198 120.400 0.307 0.000 2.992 127 D HA 0.317 5.001 4.640 0.074 0.000 0.372 127 D C -0.313 176.060 176.300 0.122 0.000 1.374 127 D CA -0.247 53.880 54.000 0.211 0.000 0.769 127 D CB 0.163 41.061 40.800 0.163 0.000 1.215 127 D HN 0.211 nan 8.370 nan 0.000 0.473 128 L N 1.850 123.034 121.223 -0.065 0.000 2.455 128 L HA 0.264 4.648 4.340 0.074 0.000 0.272 128 L C 0.464 177.171 176.870 -0.272 0.000 1.174 128 L CA 0.520 55.149 54.840 -0.352 0.000 0.869 128 L CB 0.449 42.321 42.059 -0.311 0.000 1.130 128 L HN 0.202 nan 8.230 nan 0.000 0.474 129 K N 2.147 122.321 120.400 -0.377 0.000 2.597 129 K HA 0.390 4.754 4.320 0.074 0.000 0.282 129 K C -2.787 173.561 176.600 -0.421 0.000 0.975 129 K CA -1.569 54.361 56.287 -0.595 0.000 0.867 129 K CB 1.351 33.616 32.500 -0.391 0.000 1.465 129 K HN -0.061 nan 8.250 nan 0.000 0.417 130 P HA -0.246 nan 4.420 nan 0.000 0.217 130 P C 0.819 178.039 177.300 -0.134 0.000 1.148 130 P CA 1.375 64.359 63.100 -0.192 0.000 0.828 130 P CB 0.128 31.778 31.700 -0.084 0.000 0.783 131 Q N -0.188 119.533 119.800 -0.131 0.000 2.369 131 Q HA -0.096 4.288 4.340 0.074 0.000 0.206 131 Q C 0.625 176.563 176.000 -0.104 0.000 0.963 131 Q CA 1.293 57.039 55.803 -0.095 0.000 0.894 131 Q CB -1.156 27.534 28.738 -0.080 0.000 0.965 131 Q HN 0.440 nan 8.270 nan 0.000 0.475 132 N N -0.042 118.584 118.700 -0.123 0.000 2.279 132 N HA 0.183 4.967 4.740 0.074 0.000 0.226 132 N C -0.892 174.542 175.510 -0.126 0.000 1.126 132 N CA -0.179 52.807 53.050 -0.107 0.000 0.846 132 N CB 0.341 38.801 38.487 -0.046 0.000 1.050 132 N HN -0.044 nan 8.380 nan 0.000 0.502 133 L N 1.241 122.377 121.223 -0.146 0.000 2.294 133 L HA 0.512 4.896 4.340 0.074 0.000 0.283 133 L C -0.639 176.128 176.870 -0.173 0.000 1.015 133 L CA -0.728 54.017 54.840 -0.158 0.000 0.831 133 L CB 1.156 43.114 42.059 -0.169 0.000 1.217 133 L HN 0.188 nan 8.230 nan 0.000 0.420 134 L N 5.169 126.284 121.223 -0.180 0.000 2.334 134 L HA 0.705 5.089 4.340 0.074 0.000 0.276 134 L C -0.159 176.574 176.870 -0.228 0.000 1.014 134 L CA -0.793 53.930 54.840 -0.194 0.000 0.815 134 L CB 2.089 44.036 42.059 -0.188 0.000 1.268 134 L HN 0.513 nan 8.230 nan 0.000 0.428 135 I N -0.360 120.071 120.570 -0.233 0.000 2.785 135 I HA 0.652 4.866 4.170 0.074 0.000 0.302 135 I C -1.090 174.934 176.117 -0.155 0.000 1.069 135 I CA -0.697 60.450 61.300 -0.256 0.000 1.045 135 I CB 2.250 40.024 38.000 -0.377 0.000 1.236 135 I HN 0.626 nan 8.210 nan 0.000 0.429 136 N N 0.806 119.440 118.700 -0.109 0.000 2.653 136 N HA 0.373 5.157 4.740 0.074 0.000 0.294 136 N C 0.525 176.012 175.510 -0.039 0.000 1.305 136 N CA -0.166 52.855 53.050 -0.048 0.000 0.827 136 N CB 0.728 39.203 38.487 -0.019 0.000 1.415 136 N HN 0.731 nan 8.380 nan 0.000 0.546 137 T N -3.509 111.029 114.554 -0.026 0.000 3.072 137 T HA 0.012 4.406 4.350 0.074 0.000 0.266 137 T C 0.523 175.221 174.700 -0.004 0.000 1.127 137 T CA 1.019 63.110 62.100 -0.015 0.000 1.107 137 T CB -0.405 68.447 68.868 -0.027 0.000 0.910 137 T HN 0.636 nan 8.240 nan 0.000 0.513 138 E N 0.716 120.914 120.200 -0.003 0.000 2.437 138 E HA 0.409 4.803 4.350 0.074 0.000 0.189 138 E C 1.440 178.049 176.600 0.015 0.000 1.054 138 E CA 0.182 56.583 56.400 0.002 0.000 0.874 138 E CB -0.075 29.624 29.700 -0.001 0.000 1.011 138 E HN 0.592 nan 8.360 nan 0.000 0.474 139 G N 0.608 109.428 108.800 0.033 0.000 2.157 139 G HA2 -0.319 3.685 3.960 0.074 0.000 0.248 139 G HA3 -0.319 3.685 3.960 0.074 0.000 0.248 139 G C 0.410 175.403 174.900 0.155 0.000 0.979 139 G CA -0.001 45.151 45.100 0.086 0.000 0.650 139 G HN 0.483 nan 8.290 nan 0.000 0.529 140 A N -0.439 122.423 122.820 0.070 0.000 2.351 140 A HA 0.799 5.163 4.320 0.074 0.000 0.257 140 A C 0.160 177.711 177.584 -0.056 0.000 1.087 140 A CA 0.367 52.425 52.037 0.035 0.000 0.798 140 A CB 0.818 19.813 19.000 -0.009 0.000 1.033 140 A HN 1.392 nan 8.150 nan 0.000 0.488 141 I N 0.214 120.715 120.570 -0.115 0.000 2.730 141 I HA 0.564 4.778 4.170 0.074 0.000 0.298 141 I C -0.909 175.124 176.117 -0.139 0.000 1.089 141 I CA -0.669 60.463 61.300 -0.280 0.000 1.041 141 I CB 1.877 39.529 38.000 -0.580 0.000 1.235 141 I HN 0.708 nan 8.210 nan 0.000 0.423 142 K N 7.028 127.348 120.400 -0.133 0.000 2.464 142 K HA 0.496 4.860 4.320 0.074 0.000 0.253 142 K C -1.569 175.010 176.600 -0.034 0.000 0.933 142 K CA -0.817 55.438 56.287 -0.053 0.000 0.801 142 K CB 2.498 34.975 32.500 -0.038 0.000 1.271 142 K HN 0.468 nan 8.250 nan 0.000 0.430 143 L N 2.228 123.483 121.223 0.053 0.000 2.360 143 L HA 0.364 4.748 4.340 0.074 0.000 0.276 143 L C 0.101 177.087 176.870 0.194 0.000 1.121 143 L CA -0.151 54.783 54.840 0.155 0.000 0.845 143 L CB 0.844 43.149 42.059 0.411 0.000 1.143 143 L HN 0.712 nan 8.230 nan 0.000 0.452 144 A N 1.869 124.769 122.820 0.132 0.000 2.374 144 A HA 0.637 5.001 4.320 0.074 0.000 0.317 144 A C -0.149 177.501 177.584 0.110 0.000 1.094 144 A CA -0.420 51.637 52.037 0.033 0.000 0.765 144 A CB 1.113 20.034 19.000 -0.132 0.000 1.268 144 A HN 0.798 nan 8.150 nan 0.000 0.438 145 D N -1.167 119.196 120.400 -0.062 0.000 3.068 145 D HA -0.149 4.536 4.640 0.074 0.000 0.218 145 D C -0.518 175.623 176.300 -0.265 0.000 1.145 145 D CA 1.117 55.052 54.000 -0.109 0.000 0.896 145 D CB -1.867 38.899 40.800 -0.056 0.000 1.105 145 D HN 0.430 nan 8.370 nan 0.000 0.423 146 F N 0.928 120.795 119.950 -0.138 0.000 2.578 146 F HA 0.379 4.946 4.527 0.066 0.000 0.381 146 F C 1.913 177.635 175.800 -0.129 0.000 1.069 146 F CA 1.786 59.678 58.000 -0.179 0.000 1.231 146 F CB 0.569 39.611 39.000 0.070 0.000 1.086 146 F HN 0.212 nan 8.300 nan 0.000 0.564 147 G N 3.965 112.747 108.800 -0.029 0.000 2.184 147 G HA2 -0.330 3.674 3.960 0.074 0.000 0.264 147 G HA3 -0.330 3.674 3.960 0.074 0.000 0.264 147 G C 0.931 175.814 174.900 -0.027 0.000 0.975 147 G CA 0.413 45.553 45.100 0.066 0.000 0.642 147 G HN 0.565 nan 8.290 nan 0.000 0.536 148 L N 0.746 121.915 121.223 -0.090 0.000 2.217 148 L HA 0.357 4.741 4.340 0.074 0.000 0.211 148 L C 3.136 180.039 176.870 0.056 0.000 1.107 148 L CA 2.483 57.243 54.840 -0.133 0.000 0.783 148 L CB -1.181 40.664 42.059 -0.357 0.000 0.919 148 L HN 0.520 nan 8.230 nan 0.000 0.442 149 A N -0.764 122.144 122.820 0.146 0.000 1.902 149 A HA -0.215 4.150 4.320 0.074 0.000 0.217 149 A C 2.514 180.203 177.584 0.176 0.000 1.181 149 A CA 1.426 53.623 52.037 0.267 0.000 0.623 149 A CB -0.493 18.609 19.000 0.169 0.000 0.818 149 A HN 0.319 nan 8.150 nan 0.000 0.443 150 R N -0.140 120.408 120.500 0.080 0.000 2.115 150 R HA -0.076 4.308 4.340 0.074 0.000 0.230 150 R C 2.228 178.503 176.300 -0.041 0.000 1.111 150 R CA 1.308 57.429 56.100 0.036 0.000 0.976 150 R CB -0.509 29.805 30.300 0.023 0.000 0.870 150 R HN 0.444 nan 8.270 nan 0.000 0.445 151 A N 1.161 123.891 122.820 -0.149 0.000 1.859 151 A HA -0.155 4.210 4.320 0.074 0.000 0.218 151 A C 0.701 177.997 177.584 -0.480 0.000 1.209 151 A CA 1.488 53.248 52.037 -0.461 0.000 0.639 151 A CB -0.456 18.050 19.000 -0.823 0.000 0.835 151 A HN 0.358 nan 8.150 nan 0.000 0.450 152 F N -1.629 118.383 119.950 0.104 0.000 2.553 152 F HA 0.584 5.155 4.527 0.073 0.000 0.335 152 F C 0.738 176.600 175.800 0.104 0.000 1.148 152 F CA -0.878 57.178 58.000 0.094 0.000 0.963 152 F CB 0.802 39.859 39.000 0.094 0.000 1.217 152 F HN 0.200 nan 8.300 nan 0.000 0.441 153 G N 2.835 111.773 108.800 0.231 0.000 2.178 153 G HA2 0.130 4.134 3.960 0.074 0.000 0.276 153 G HA3 0.130 4.134 3.960 0.074 0.000 0.276 153 G C 0.116 175.083 174.900 0.112 0.000 1.038 153 G CA -0.231 44.961 45.100 0.152 0.000 1.177 153 G HN 0.768 nan 8.290 nan 0.000 0.396 154 V N 5.974 125.938 119.914 0.084 0.000 2.726 154 V HA 0.112 4.277 4.120 0.074 0.000 0.304 154 V C -0.669 175.400 176.094 -0.042 0.000 1.115 154 V CA -0.845 61.427 62.300 -0.046 0.000 1.264 154 V CB 0.575 32.345 31.823 -0.089 0.000 0.867 154 V HN 0.806 nan 8.190 nan 0.000 0.498 155 P HA 0.285 nan 4.420 nan 0.000 0.310 155 P C 0.295 177.556 177.300 -0.065 0.000 1.309 155 P CA -0.363 62.705 63.100 -0.054 0.000 0.769 155 P CB 1.483 33.153 31.700 -0.050 0.000 1.327 156 V N -1.164 118.725 119.914 -0.042 0.000 3.649 156 V HA 0.151 4.315 4.120 0.074 0.000 0.275 156 V C 0.376 176.444 176.094 -0.042 0.000 1.281 156 V CA 0.598 62.873 62.300 -0.042 0.000 1.143 156 V CB -0.988 30.819 31.823 -0.027 0.000 0.892 156 V HN 0.396 nan 8.190 nan 0.000 0.441 157 R N -0.296 120.178 120.500 -0.044 0.000 2.854 157 R HA 0.598 4.982 4.340 0.074 0.000 0.271 157 R C 0.447 176.674 176.300 -0.121 0.000 0.994 157 R CA 0.150 56.226 56.100 -0.041 0.000 0.945 157 R CB 1.791 32.135 30.300 0.073 0.000 1.194 157 R HN 0.307 nan 8.270 nan 0.000 0.476 158 T N -1.573 112.892 114.554 -0.149 0.000 3.057 158 T HA 0.105 4.500 4.350 0.074 0.000 0.312 158 T C 1.155 175.697 174.700 -0.263 0.000 1.227 158 T CA 0.273 62.283 62.100 -0.150 0.000 0.929 158 T CB -0.189 68.643 68.868 -0.059 0.000 1.986 158 T HN 0.620 nan 8.240 nan 0.000 0.579 159 Y N 0.228 120.365 120.300 -0.271 0.000 2.365 159 Y HA 0.183 4.777 4.550 0.073 0.000 0.293 159 Y C 2.110 177.816 175.900 -0.323 0.000 1.119 159 Y CA 1.076 59.000 58.100 -0.293 0.000 1.203 159 Y CB -1.130 37.239 38.460 -0.151 0.000 1.026 159 Y HN 0.640 nan 8.280 nan 0.000 0.549 160 T N -2.898 111.058 114.554 -0.997 0.000 3.145 160 T HA 0.183 4.577 4.350 0.074 0.000 0.255 160 T C -0.147 174.443 174.700 -0.183 0.000 1.039 160 T CA 0.194 61.948 62.100 -0.576 0.000 0.928 160 T CB -0.893 67.590 68.868 -0.641 0.000 1.029 160 T HN 0.647 nan 8.240 nan 0.000 0.554 161 H N 0.566 119.512 119.070 -0.206 0.000 2.886 161 H HA -0.106 4.494 4.556 0.073 0.000 0.294 161 H C -0.387 174.873 175.328 -0.113 0.000 1.246 161 H CA 0.726 56.699 56.048 -0.126 0.000 1.142 161 H CB -2.159 27.542 29.762 -0.102 0.000 1.358 161 H HN 0.671 nan 8.280 nan 0.000 0.406 162 E N 0.565 120.723 120.200 -0.071 0.000 2.390 162 E HA 0.332 4.726 4.350 0.074 0.000 0.261 162 E C 0.547 177.114 176.600 -0.056 0.000 1.076 162 E CA -0.456 55.908 56.400 -0.061 0.000 0.905 162 E CB 1.318 30.974 29.700 -0.074 0.000 0.984 162 E HN 0.048 nan 8.360 nan 0.000 0.427 163 V N 2.526 122.405 119.914 -0.058 0.000 2.488 163 V HA 0.051 4.215 4.120 0.074 0.000 0.277 163 V C 0.151 176.190 176.094 -0.092 0.000 1.046 163 V CA -0.593 61.669 62.300 -0.064 0.000 0.986 163 V CB 1.003 32.791 31.823 -0.058 0.000 0.989 163 V HN 0.368 nan 8.190 nan 0.000 0.475 164 V N 4.498 124.361 119.914 -0.085 0.000 2.488 164 V HA 0.251 4.415 4.120 0.074 0.000 0.277 164 V C 0.855 176.883 176.094 -0.110 0.000 1.046 164 V CA -0.084 62.160 62.300 -0.094 0.000 0.986 164 V CB 1.352 33.127 31.823 -0.079 0.000 0.989 164 V HN 1.065 nan 8.190 nan 0.000 0.475 165 T N 4.143 118.601 114.554 -0.160 0.000 2.910 165 T HA 0.325 4.719 4.350 0.074 0.000 0.293 165 T C 0.400 175.055 174.700 -0.076 0.000 1.015 165 T CA -0.423 61.522 62.100 -0.259 0.000 1.094 165 T CB 0.945 69.425 68.868 -0.646 0.000 0.968 165 T HN 0.300 nan 8.240 nan 0.000 0.521 166 L N 2.646 123.865 121.223 -0.008 0.000 2.616 166 L HA 0.384 4.768 4.340 0.074 0.000 0.229 166 L C 1.429 178.422 176.870 0.206 0.000 1.110 166 L CA 0.054 54.955 54.840 0.102 0.000 0.884 166 L CB -0.806 41.313 42.059 0.100 0.000 1.115 166 L HN 0.743 nan 8.230 nan 0.000 0.481 167 W N -0.732 120.494 121.300 -0.123 0.000 2.392 167 W HA -0.158 4.543 4.660 0.068 0.000 0.279 167 W C 1.579 177.824 176.519 -0.456 0.000 1.225 167 W CA 0.664 57.796 57.345 -0.355 0.000 1.233 167 W CB -1.021 28.049 29.460 -0.650 0.000 1.122 167 W HN 0.246 nan 8.180 nan 0.000 0.561 168 Y N -0.782 119.749 120.300 0.385 0.000 2.467 168 Y HA 0.276 4.866 4.550 0.067 0.000 0.250 168 Y C 1.172 177.289 175.900 0.361 0.000 1.155 168 Y CA -0.743 57.571 58.100 0.357 0.000 1.249 168 Y CB -0.385 38.213 38.460 0.229 0.000 1.146 168 Y HN -0.427 nan 8.280 nan 0.000 0.524 169 R N 1.812 122.488 120.500 0.294 0.000 2.401 169 R HA 0.375 4.759 4.340 0.074 0.000 0.299 169 R C 0.372 176.592 176.300 -0.133 0.000 1.064 169 R CA -0.039 56.117 56.100 0.094 0.000 1.000 169 R CB 0.657 30.959 30.300 0.003 0.000 0.973 169 R HN 0.217 nan 8.270 nan 0.000 0.438 170 A N 5.851 128.469 122.820 -0.337 0.000 2.425 170 A HA 0.185 4.549 4.320 0.074 0.000 0.242 170 A C -1.228 175.964 177.584 -0.654 0.000 1.077 170 A CA -1.119 50.372 52.037 -0.910 0.000 0.781 170 A CB 0.084 18.822 19.000 -0.436 0.000 1.020 170 A HN 0.476 nan 8.150 nan 0.000 0.494 171 P HA -0.175 nan 4.420 nan 0.000 0.218 171 P C 1.074 178.441 177.300 0.113 0.000 1.149 171 P CA 1.474 64.452 63.100 -0.204 0.000 0.817 171 P CB 0.053 31.773 31.700 0.035 0.000 0.785 172 E N 0.550 120.848 120.200 0.163 0.000 2.150 172 E HA -0.124 4.270 4.350 0.074 0.000 0.193 172 E C 2.073 178.739 176.600 0.110 0.000 0.985 172 E CA 0.947 57.527 56.400 0.299 0.000 0.814 172 E CB -1.140 28.782 29.700 0.370 0.000 0.752 172 E HN 0.293 nan 8.360 nan 0.000 0.466 173 I N 0.457 120.993 120.570 -0.057 0.000 2.233 173 I HA -0.209 4.005 4.170 0.074 0.000 0.243 173 I C 2.249 178.335 176.117 -0.051 0.000 1.093 173 I CA 0.529 61.751 61.300 -0.129 0.000 1.380 173 I CB -0.195 37.613 38.000 -0.321 0.000 1.067 173 I HN 0.068 nan 8.210 nan 0.000 0.413 174 L N 0.324 121.509 121.223 -0.063 0.000 2.191 174 L HA -0.122 4.262 4.340 0.074 0.000 0.212 174 L C 2.144 179.023 176.870 0.016 0.000 1.103 174 L CA 1.723 56.535 54.840 -0.046 0.000 0.769 174 L CB -0.898 41.105 42.059 -0.094 0.000 0.908 174 L HN 0.260 nan 8.230 nan 0.000 0.438 175 L N -1.123 120.142 121.223 0.071 0.000 2.591 175 L HA 0.192 4.576 4.340 0.074 0.000 0.228 175 L C 1.278 178.199 176.870 0.085 0.000 1.133 175 L CA 0.560 55.469 54.840 0.115 0.000 0.880 175 L CB -0.313 41.827 42.059 0.135 0.000 1.033 175 L HN 0.486 nan 8.230 nan 0.000 0.450 176 G N -0.652 108.187 108.800 0.065 0.000 2.134 176 G HA2 -0.277 3.727 3.960 0.074 0.000 0.209 176 G HA3 -0.277 3.727 3.960 0.074 0.000 0.209 176 G C 0.248 175.187 174.900 0.064 0.000 0.993 176 G CA -0.092 45.040 45.100 0.053 0.000 0.669 176 G HN 0.309 nan 8.290 nan 0.000 0.519 177 C N 1.293 120.658 119.300 0.108 0.000 2.648 177 C HA 0.521 5.026 4.460 0.074 0.000 0.419 177 C C 2.030 177.101 174.990 0.135 0.000 1.352 177 C CA 0.582 59.684 59.018 0.139 0.000 1.816 177 C CB 0.036 27.912 27.740 0.227 0.000 2.598 177 C HN 0.535 nan 8.230 nan 0.000 0.598 178 K N 3.529 123.901 120.400 -0.048 0.000 2.166 178 K HA 0.005 4.369 4.320 0.074 0.000 0.201 178 K C -0.187 176.123 176.600 -0.484 0.000 1.052 178 K CA 1.296 57.393 56.287 -0.316 0.000 0.969 178 K CB 0.128 32.241 32.500 -0.645 0.000 0.761 178 K HN 0.751 nan 8.250 nan 0.000 0.459 179 Y N 1.655 121.938 120.300 -0.027 0.000 2.783 179 Y HA 0.155 4.744 4.550 0.065 0.000 0.382 179 Y C -0.124 175.724 175.900 -0.086 0.000 1.076 179 Y CA -1.776 56.249 58.100 -0.125 0.000 1.530 179 Y CB -0.830 37.602 38.460 -0.047 0.000 1.546 179 Y HN 0.035 nan 8.280 nan 0.000 0.537 180 Y N -1.149 119.233 120.300 0.136 0.000 2.296 180 Y HA 0.575 5.158 4.550 0.055 0.000 0.343 180 Y C 0.727 176.688 175.900 0.102 0.000 1.292 180 Y CA -0.966 57.205 58.100 0.117 0.000 1.490 180 Y CB 0.436 38.948 38.460 0.087 0.000 1.359 180 Y HN 0.177 nan 8.280 nan 0.000 0.599 181 S N -1.136 114.745 115.700 0.301 0.000 2.801 181 S HA 0.280 4.795 4.470 0.074 0.000 0.312 181 S C 0.963 175.639 174.600 0.127 0.000 1.112 181 S CA -0.230 58.058 58.200 0.148 0.000 0.943 181 S CB 0.758 64.015 63.200 0.094 0.000 1.269 181 S HN 0.942 nan 8.310 nan 0.000 0.558 182 T N -1.581 112.944 114.554 -0.049 0.000 2.897 182 T HA -0.049 4.345 4.350 0.074 0.000 0.271 182 T C 1.919 176.539 174.700 -0.135 0.000 1.084 182 T CA 1.221 63.129 62.100 -0.319 0.000 1.123 182 T CB -1.104 67.261 68.868 -0.838 0.000 0.865 182 T HN 0.971 nan 8.240 nan 0.000 0.496 183 A N 1.849 124.675 122.820 0.009 0.000 2.076 183 A HA 0.045 4.409 4.320 0.074 0.000 0.220 183 A C 2.683 180.371 177.584 0.173 0.000 1.160 183 A CA 1.641 53.741 52.037 0.104 0.000 0.653 183 A CB -1.105 17.956 19.000 0.102 0.000 0.801 183 A HN 0.830 nan 8.150 nan 0.000 0.455 184 V N -2.077 117.936 119.914 0.165 0.000 2.490 184 V HA -0.202 3.963 4.120 0.074 0.000 0.250 184 V C 1.640 177.874 176.094 0.233 0.000 1.061 184 V CA 2.347 64.739 62.300 0.153 0.000 1.064 184 V CB -0.776 31.067 31.823 0.034 0.000 0.670 184 V HN 0.406 nan 8.190 nan 0.000 0.461 185 D N 0.578 121.130 120.400 0.253 0.000 2.183 185 D HA -0.022 4.663 4.640 0.074 0.000 0.203 185 D C 2.232 178.690 176.300 0.264 0.000 0.969 185 D CA 1.300 55.465 54.000 0.274 0.000 0.842 185 D CB -0.046 40.989 40.800 0.392 0.000 0.957 185 D HN 0.426 nan 8.370 nan 0.000 0.484 186 I N 0.401 121.139 120.570 0.281 0.000 2.252 186 I HA -0.206 4.008 4.170 0.074 0.000 0.245 186 I C 2.417 178.670 176.117 0.227 0.000 1.102 186 I CA 0.678 62.115 61.300 0.228 0.000 1.385 186 I CB -0.994 37.130 38.000 0.206 0.000 1.064 186 I HN 0.253 nan 8.210 nan 0.000 0.414 187 W N 2.450 123.812 121.300 0.103 0.000 2.317 187 W HA -0.274 4.393 4.660 0.013 0.000 0.318 187 W C 2.623 179.233 176.519 0.152 0.000 1.227 187 W CA 2.201 59.610 57.345 0.107 0.000 1.269 187 W CB -0.469 29.041 29.460 0.084 0.000 1.155 187 W HN 0.116 nan 8.180 nan 0.000 0.484 188 S N 1.209 117.171 115.700 0.437 0.000 2.365 188 S HA -0.255 4.259 4.470 0.074 0.000 0.225 188 S C 1.709 176.424 174.600 0.192 0.000 1.039 188 S CA 1.699 60.110 58.200 0.353 0.000 1.033 188 S CB -0.962 62.396 63.200 0.264 0.000 0.887 188 S HN 0.252 nan 8.310 nan 0.000 0.447 189 L N 2.035 123.335 121.223 0.129 0.000 2.093 189 L HA 0.074 4.458 4.340 0.074 0.000 0.208 189 L C 2.299 179.239 176.870 0.116 0.000 1.085 189 L CA 1.768 56.664 54.840 0.092 0.000 0.755 189 L CB -1.356 40.749 42.059 0.076 0.000 0.904 189 L HN 0.314 nan 8.230 nan 0.000 0.435 190 G N -1.267 107.570 108.800 0.061 0.000 2.440 190 G HA2 -0.294 3.711 3.960 0.074 0.000 0.218 190 G HA3 -0.294 3.711 3.960 0.074 0.000 0.218 190 G C 1.620 176.505 174.900 -0.025 0.000 1.154 190 G CA 1.074 46.190 45.100 0.027 0.000 0.767 190 G HN 0.526 nan 8.290 nan 0.000 0.552 191 C N 0.279 119.543 119.300 -0.061 0.000 2.425 191 C HA 0.045 4.549 4.460 0.074 0.000 0.277 191 C C 2.832 177.913 174.990 0.151 0.000 1.280 191 C CA 0.470 59.491 59.018 0.006 0.000 1.744 191 C CB -0.954 26.908 27.740 0.204 0.000 1.989 191 C HN 0.475 nan 8.230 nan 0.000 0.491 192 I N -0.075 120.625 120.570 0.216 0.000 2.286 192 I HA -0.158 4.056 4.170 0.074 0.000 0.245 192 I C 2.447 178.690 176.117 0.211 0.000 1.104 192 I CA 1.264 62.678 61.300 0.191 0.000 1.397 192 I CB -0.550 37.492 38.000 0.069 0.000 1.072 192 I HN 0.239 nan 8.210 nan 0.000 0.417 193 F N 2.402 122.368 119.950 0.027 0.000 2.095 193 F HA -0.261 4.305 4.527 0.065 0.000 0.298 193 F C 2.466 178.252 175.800 -0.024 0.000 1.104 193 F CA 1.444 59.458 58.000 0.023 0.000 1.232 193 F CB -0.892 38.103 39.000 -0.008 0.000 0.987 193 F HN 0.033 nan 8.300 nan 0.000 0.475 194 A N -0.188 122.539 122.820 -0.155 0.000 1.933 194 A HA -0.240 4.124 4.320 0.074 0.000 0.218 194 A C 2.298 179.770 177.584 -0.187 0.000 1.175 194 A CA 1.745 53.580 52.037 -0.338 0.000 0.628 194 A CB -1.021 17.740 19.000 -0.398 0.000 0.814 194 A HN 0.584 nan 8.150 nan 0.000 0.444 195 E N -0.737 119.425 120.200 -0.064 0.000 2.106 195 E HA -0.141 4.253 4.350 0.074 0.000 0.192 195 E C 2.034 178.656 176.600 0.036 0.000 0.984 195 E CA 1.007 57.403 56.400 -0.006 0.000 0.806 195 E CB -0.178 29.581 29.700 0.099 0.000 0.750 195 E HN 0.655 nan 8.360 nan 0.000 0.458 196 M N -0.009 119.650 119.600 0.098 0.000 2.117 196 M HA -0.164 4.360 4.480 0.074 0.000 0.262 196 M C 2.278 178.625 176.300 0.080 0.000 1.065 196 M CA 1.079 56.461 55.300 0.136 0.000 1.114 196 M CB -0.011 32.737 32.600 0.247 0.000 1.361 196 M HN 0.098 nan 8.290 nan 0.000 0.408 197 V N 0.004 119.937 119.914 0.031 0.000 2.323 197 V HA -0.200 3.964 4.120 0.074 0.000 0.244 197 V C 2.469 178.526 176.094 -0.062 0.000 1.041 197 V CA 2.282 64.568 62.300 -0.024 0.000 1.025 197 V CB -0.935 30.803 31.823 -0.142 0.000 0.656 197 V HN 0.630 nan 8.190 nan 0.000 0.451 198 T N -3.101 111.394 114.554 -0.098 0.000 3.044 198 T HA 0.075 4.470 4.350 0.074 0.000 0.250 198 T C 1.051 175.703 174.700 -0.080 0.000 1.081 198 T CA 0.166 62.200 62.100 -0.111 0.000 1.040 198 T CB -0.054 68.714 68.868 -0.167 0.000 0.962 198 T HN 0.497 nan 8.240 nan 0.000 0.506 199 R N -0.005 120.464 120.500 -0.052 0.000 3.875 199 R HA -0.129 4.255 4.340 0.074 0.000 0.321 199 R C -0.004 176.272 176.300 -0.040 0.000 1.196 199 R CA 0.630 56.710 56.100 -0.033 0.000 0.868 199 R CB -1.963 28.316 30.300 -0.036 0.000 1.333 199 R HN 0.459 nan 8.270 nan 0.000 0.522 200 R N 0.057 120.516 120.500 -0.068 0.000 2.651 200 R HA 0.602 4.986 4.340 0.074 0.000 0.278 200 R C -0.748 175.476 176.300 -0.127 0.000 1.010 200 R CA -0.086 55.956 56.100 -0.097 0.000 0.896 200 R CB 1.838 32.053 30.300 -0.142 0.000 1.211 200 R HN 0.169 nan 8.270 nan 0.000 0.456 201 A N 3.603 126.335 122.820 -0.147 0.000 2.498 201 A HA 0.072 4.437 4.320 0.074 0.000 0.239 201 A C 1.151 178.507 177.584 -0.379 0.000 1.068 201 A CA -0.120 51.786 52.037 -0.218 0.000 0.766 201 A CB 0.311 19.082 19.000 -0.382 0.000 1.003 201 A HN 0.884 nan 8.150 nan 0.000 0.497 202 L N 0.696 121.653 121.223 -0.443 0.000 2.023 202 L HA 0.042 4.426 4.340 0.074 0.000 0.205 202 L C -0.043 176.333 176.870 -0.823 0.000 1.073 202 L CA 1.352 55.748 54.840 -0.741 0.000 0.745 202 L CB -0.104 41.342 42.059 -1.023 0.000 0.900 202 L HN 0.740 nan 8.230 nan 0.000 0.435 203 F N 0.317 120.062 119.950 -0.342 0.000 2.531 203 F HA 0.317 4.885 4.527 0.068 0.000 0.333 203 F C -2.115 173.325 175.800 -0.599 0.000 1.292 203 F CA -2.945 54.849 58.000 -0.344 0.000 1.184 203 F CB 0.216 39.119 39.000 -0.162 0.000 1.426 203 F HN -0.052 nan 8.300 nan 0.000 0.559 204 P HA 0.158 nan 4.420 nan 0.000 0.231 204 P C 0.573 177.468 177.300 -0.675 0.000 1.811 204 P CA 0.230 62.388 63.100 -1.569 0.000 1.051 204 P CB 0.411 31.219 31.700 -1.486 0.000 1.951 205 G N 2.244 110.879 108.800 -0.276 0.000 2.432 205 G HA2 0.193 4.197 3.960 0.074 0.000 0.257 205 G HA3 0.193 4.197 3.960 0.074 0.000 0.257 205 G C 0.513 175.526 174.900 0.189 0.000 1.238 205 G CA -0.417 44.677 45.100 -0.010 0.000 0.838 205 G HN 0.308 nan 8.290 nan 0.000 0.547 206 D N -1.073 119.384 120.400 0.096 0.000 2.398 206 D HA 0.102 4.786 4.640 0.074 0.000 0.210 206 D C 0.941 177.268 176.300 0.044 0.000 1.094 206 D CA 0.322 54.394 54.000 0.119 0.000 0.839 206 D CB 0.296 41.155 40.800 0.098 0.000 0.963 206 D HN 0.432 nan 8.370 nan 0.000 0.506 207 S N -1.410 114.289 115.700 -0.001 0.000 2.705 207 S HA 0.366 4.880 4.470 0.074 0.000 0.280 207 S C 0.553 175.105 174.600 -0.079 0.000 1.174 207 S CA -0.796 57.380 58.200 -0.039 0.000 0.823 207 S CB 1.769 64.934 63.200 -0.059 0.000 1.162 207 S HN -0.135 nan 8.310 nan 0.000 0.487 208 E N -0.341 119.801 120.200 -0.097 0.000 2.106 208 E HA -0.056 4.338 4.350 0.074 0.000 0.192 208 E C 1.484 177.942 176.600 -0.237 0.000 0.984 208 E CA 1.046 57.368 56.400 -0.131 0.000 0.806 208 E CB -0.221 29.419 29.700 -0.100 0.000 0.750 208 E HN 0.539 nan 8.360 nan 0.000 0.458 209 I N 1.305 121.701 120.570 -0.290 0.000 2.500 209 I HA -0.175 4.039 4.170 0.074 0.000 0.252 209 I C 1.772 177.510 176.117 -0.631 0.000 1.142 209 I CA 1.239 62.208 61.300 -0.553 0.000 1.451 209 I CB 0.038 37.714 38.000 -0.539 0.000 1.093 209 I HN -0.042 nan 8.210 nan 0.000 0.430 210 D N -0.698 119.502 120.400 -0.333 0.000 2.183 210 D HA -0.244 4.440 4.640 0.074 0.000 0.203 210 D C 2.124 178.300 176.300 -0.206 0.000 0.969 210 D CA 0.956 54.830 54.000 -0.209 0.000 0.842 210 D CB 0.051 40.793 40.800 -0.098 0.000 0.957 210 D HN 0.288 nan 8.370 nan 0.000 0.484 211 Q N -0.367 119.309 119.800 -0.206 0.000 2.046 211 Q HA -0.060 4.324 4.340 0.074 0.000 0.200 211 Q C 1.903 177.706 176.000 -0.327 0.000 0.975 211 Q CA 0.991 56.682 55.803 -0.187 0.000 0.836 211 Q CB -0.544 28.130 28.738 -0.107 0.000 0.896 211 Q HN 0.296 nan 8.270 nan 0.000 0.428 212 L N -0.413 120.544 121.223 -0.443 0.000 2.046 212 L HA -0.104 4.280 4.340 0.074 0.000 0.208 212 L C 1.937 178.282 176.870 -0.875 0.000 1.077 212 L CA 1.668 56.076 54.840 -0.720 0.000 0.747 212 L CB -0.863 40.719 42.059 -0.794 0.000 0.896 212 L HN 0.285 nan 8.230 nan 0.000 0.432 213 F N -0.318 119.186 119.950 -0.744 0.000 2.259 213 F HA -0.058 4.511 4.527 0.070 0.000 0.298 213 F C 2.604 178.010 175.800 -0.657 0.000 1.088 213 F CA 0.693 58.297 58.000 -0.660 0.000 1.358 213 F CB -0.898 37.917 39.000 -0.309 0.000 1.040 213 F HN 0.126 nan 8.300 nan 0.000 0.505 214 R N 0.163 120.491 120.500 -0.287 0.000 2.075 214 R HA -0.122 4.262 4.340 0.074 0.000 0.232 214 R C 2.272 178.411 176.300 -0.268 0.000 1.126 214 R CA 1.383 57.341 56.100 -0.237 0.000 0.963 214 R CB -0.496 29.737 30.300 -0.111 0.000 0.858 214 R HN 0.235 nan 8.270 nan 0.000 0.435 215 I N 0.159 120.421 120.570 -0.514 0.000 2.163 215 I HA -0.304 3.910 4.170 0.074 0.000 0.243 215 I C 1.878 178.014 176.117 0.032 0.000 1.085 215 I CA 1.261 62.193 61.300 -0.614 0.000 1.347 215 I CB -0.313 37.395 38.000 -0.487 0.000 1.044 215 I HN 0.061 nan 8.210 nan 0.000 0.408 216 F N 1.202 121.084 119.950 -0.114 0.000 2.171 216 F HA -0.139 4.427 4.527 0.066 0.000 0.300 216 F C 2.667 178.365 175.800 -0.170 0.000 1.090 216 F CA 1.214 59.216 58.000 0.003 0.000 1.293 216 F CB -1.236 37.791 39.000 0.046 0.000 1.013 216 F HN 0.020 nan 8.300 nan 0.000 0.486 217 R N -0.802 119.448 120.500 -0.417 0.000 2.152 217 R HA -0.099 4.285 4.340 0.074 0.000 0.232 217 R C 2.041 178.256 176.300 -0.142 0.000 1.117 217 R CA 1.736 57.452 56.100 -0.641 0.000 0.981 217 R CB -0.499 29.330 30.300 -0.785 0.000 0.870 217 R HN 0.204 nan 8.270 nan 0.000 0.451 218 T N 0.170 114.728 114.554 0.006 0.000 2.953 218 T HA 0.049 4.443 4.350 0.074 0.000 0.247 218 T C 1.110 175.904 174.700 0.156 0.000 1.029 218 T CA 0.540 62.696 62.100 0.092 0.000 1.144 218 T CB 0.164 69.177 68.868 0.242 0.000 0.870 218 T HN -0.030 nan 8.240 nan 0.000 0.446 219 L N 0.680 122.041 121.223 0.230 0.000 2.607 219 L HA 0.439 4.823 4.340 0.074 0.000 0.228 219 L C 1.197 178.289 176.870 0.369 0.000 1.123 219 L CA 0.364 55.367 54.840 0.271 0.000 0.890 219 L CB -0.963 41.192 42.059 0.161 0.000 1.103 219 L HN 0.447 nan 8.230 nan 0.000 0.468 220 G N -0.504 108.499 108.800 0.338 0.000 2.721 220 G HA2 -0.207 3.797 3.960 0.074 0.000 0.686 220 G HA3 -0.207 3.797 3.960 0.074 0.000 0.686 220 G C -0.086 174.965 174.900 0.252 0.000 1.236 220 G CA -0.501 44.785 45.100 0.309 0.000 0.786 220 G HN 0.002 nan 8.290 nan 0.000 0.616 221 T N 4.833 119.449 114.554 0.102 0.000 2.853 221 T HA 0.461 4.855 4.350 0.074 0.000 0.298 221 T C -1.332 173.166 174.700 -0.337 0.000 0.978 221 T CA 0.238 62.137 62.100 -0.335 0.000 1.152 221 T CB 1.059 69.827 68.868 -0.167 0.000 0.914 221 T HN 0.637 nan 8.240 nan 0.000 0.539 222 P HA 0.366 nan 4.420 nan 0.000 0.274 222 P C -0.944 176.247 177.300 -0.181 0.000 1.231 222 P CA -0.400 62.417 63.100 -0.470 0.000 0.790 222 P CB 0.816 32.066 31.700 -0.750 0.000 0.951 223 D N -0.707 119.644 120.400 -0.081 0.000 2.752 223 D HA 0.150 4.834 4.640 0.074 0.000 0.313 223 D C 0.656 176.926 176.300 -0.050 0.000 1.225 223 D CA -0.567 53.392 54.000 -0.068 0.000 0.976 223 D CB 0.094 40.882 40.800 -0.021 0.000 1.443 223 D HN 0.102 nan 8.370 nan 0.000 0.515 224 E N -0.434 119.722 120.200 -0.074 0.000 2.338 224 E HA -0.027 4.367 4.350 0.074 0.000 0.197 224 E C 1.935 178.545 176.600 0.015 0.000 1.007 224 E CA 0.492 56.862 56.400 -0.050 0.000 0.849 224 E CB -0.017 29.639 29.700 -0.073 0.000 0.774 224 E HN 0.343 nan 8.360 nan 0.000 0.506 225 V N 1.149 121.078 119.914 0.025 0.000 2.307 225 V HA -0.200 3.965 4.120 0.074 0.000 0.245 225 V C 2.580 178.718 176.094 0.074 0.000 1.045 225 V CA 1.838 64.163 62.300 0.042 0.000 1.024 225 V CB -0.601 31.245 31.823 0.038 0.000 0.651 225 V HN 0.236 nan 8.190 nan 0.000 0.449 226 V N -4.904 115.075 119.914 0.109 0.000 3.052 226 V HA 0.084 4.249 4.120 0.074 0.000 0.254 226 V C 0.768 176.999 176.094 0.229 0.000 1.100 226 V CA 0.411 62.804 62.300 0.155 0.000 1.112 226 V CB 0.047 31.994 31.823 0.208 0.000 0.738 226 V HN 0.587 nan 8.190 nan 0.000 0.469 227 W N 2.836 124.135 121.300 -0.003 0.000 2.258 227 W HA 0.584 5.347 4.660 0.172 0.000 0.287 227 W C -3.258 173.236 176.519 -0.041 0.000 1.024 227 W CA -3.300 54.043 57.345 -0.003 0.000 1.377 227 W CB 0.832 30.279 29.460 -0.021 0.000 1.351 227 W HN 0.090 nan 8.180 nan 0.000 0.334 228 P HA 0.189 nan 4.420 nan 0.000 0.262 228 P C 0.975 178.298 177.300 0.037 0.000 1.182 228 P CA 2.261 65.418 63.100 0.096 0.000 0.761 228 P CB 0.712 32.469 31.700 0.096 0.000 0.795 229 G N 1.800 110.541 108.800 -0.098 0.000 2.199 229 G HA2 -0.328 3.677 3.960 0.074 0.000 0.254 229 G HA3 -0.328 3.677 3.960 0.074 0.000 0.254 229 G C 0.980 175.653 174.900 -0.379 0.000 0.982 229 G CA 0.166 45.169 45.100 -0.163 0.000 0.632 229 G HN 0.511 nan 8.290 nan 0.000 0.529 230 V N 1.794 121.329 119.914 -0.631 0.000 2.392 230 V HA -0.115 4.049 4.120 0.074 0.000 0.249 230 V C 3.007 178.577 176.094 -0.874 0.000 1.059 230 V CA 3.840 65.543 62.300 -0.995 0.000 1.051 230 V CB -0.491 30.644 31.823 -1.146 0.000 0.658 230 V HN 1.080 nan 8.190 nan 0.000 0.455 231 T N -3.706 110.331 114.554 -0.861 0.000 3.085 231 T HA -0.025 4.369 4.350 0.074 0.000 0.263 231 T C 1.612 176.032 174.700 -0.466 0.000 1.127 231 T CA 1.235 62.664 62.100 -1.119 0.000 1.103 231 T CB -0.144 68.281 68.868 -0.738 0.000 0.921 231 T HN 0.423 nan 8.240 nan 0.000 0.510 232 S N 0.944 116.453 115.700 -0.318 0.000 2.575 232 S HA 0.380 4.894 4.470 0.074 0.000 0.215 232 S C 0.681 175.220 174.600 -0.102 0.000 0.966 232 S CA -0.255 57.853 58.200 -0.154 0.000 0.911 232 S CB -0.376 62.751 63.200 -0.121 0.000 0.780 232 S HN 0.530 nan 8.310 nan 0.000 0.514 233 M N 1.866 121.387 119.600 -0.133 0.000 2.238 233 M HA 0.144 4.668 4.480 0.074 0.000 0.347 233 M C -1.622 174.693 176.300 0.025 0.000 1.173 233 M CA -1.715 53.552 55.300 -0.055 0.000 1.147 233 M CB -0.039 32.500 32.600 -0.102 0.000 1.547 233 M HN -0.140 nan 8.290 nan 0.000 0.455 234 P HA -0.183 nan 4.420 nan 0.000 0.216 234 P C 0.163 177.488 177.300 0.041 0.000 1.154 234 P CA 1.478 64.597 63.100 0.031 0.000 0.865 234 P CB 0.175 31.890 31.700 0.025 0.000 0.789 235 D N -3.675 116.767 120.400 0.070 0.000 2.402 235 D HA 0.042 4.726 4.640 0.074 0.000 0.216 235 D C 0.135 176.507 176.300 0.119 0.000 1.128 235 D CA -0.325 53.722 54.000 0.078 0.000 0.833 235 D CB -0.448 40.403 40.800 0.085 0.000 0.971 235 D HN 0.212 nan 8.370 nan 0.000 0.503 236 Y N 2.607 122.909 120.300 0.004 0.000 2.511 236 Y HA 0.085 4.679 4.550 0.074 0.000 0.332 236 Y C 0.035 175.743 175.900 -0.320 0.000 1.177 236 Y CA 0.044 58.110 58.100 -0.056 0.000 1.422 236 Y CB 0.469 38.881 38.460 -0.079 0.000 1.271 236 Y HN -0.352 nan 8.280 nan 0.000 0.550 237 K N 7.777 127.208 120.400 -1.615 0.000 2.463 237 K HA 0.254 4.618 4.320 0.074 0.000 0.255 237 K C -2.373 173.422 176.600 -1.343 0.000 0.942 237 K CA -1.889 53.661 56.287 -1.229 0.000 0.814 237 K CB 1.649 33.534 32.500 -1.025 0.000 1.122 237 K HN 0.391 nan 8.250 nan 0.000 0.425 238 P HA -0.226 nan 4.420 nan 0.000 0.217 238 P C 1.047 178.197 177.300 -0.251 0.000 1.148 238 P CA 1.461 64.417 63.100 -0.240 0.000 0.834 238 P CB 0.221 31.872 31.700 -0.082 0.000 0.783 239 S N -2.816 112.705 115.700 -0.299 0.000 2.607 239 S HA -0.002 4.512 4.470 0.074 0.000 0.224 239 S C 0.539 175.109 174.600 -0.050 0.000 0.969 239 S CA -0.245 57.861 58.200 -0.157 0.000 0.927 239 S CB -1.180 61.950 63.200 -0.116 0.000 0.772 239 S HN -0.145 nan 8.310 nan 0.000 0.533 240 F N 3.582 123.476 119.950 -0.093 0.000 2.607 240 F HA 0.325 4.895 4.527 0.072 0.000 0.374 240 F C -1.928 173.783 175.800 -0.148 0.000 1.104 240 F CA -2.514 55.488 58.000 0.003 0.000 1.296 240 F CB -0.685 38.373 39.000 0.097 0.000 1.085 240 F HN 0.071 nan 8.300 nan 0.000 0.584 241 P HA 0.049 nan 4.420 nan 0.000 0.268 241 P C -0.934 176.095 177.300 -0.452 0.000 1.208 241 P CA -0.206 62.572 63.100 -0.536 0.000 0.777 241 P CB 0.504 31.480 31.700 -1.206 0.000 0.875 242 K N 1.950 122.085 120.400 -0.442 0.000 2.354 242 K HA 0.268 4.632 4.320 0.074 0.000 0.257 242 K C -1.038 175.447 176.600 -0.191 0.000 1.062 242 K CA -0.032 56.134 56.287 -0.202 0.000 0.971 242 K CB 0.220 32.642 32.500 -0.130 0.000 1.305 242 K HN 0.432 nan 8.250 nan 0.000 0.449 243 W N 2.249 123.536 121.300 -0.022 0.000 2.469 243 W HA 0.529 5.233 4.660 0.073 0.000 0.320 243 W C 0.321 176.858 176.519 0.031 0.000 1.086 243 W CA -1.293 56.057 57.345 0.010 0.000 1.211 243 W CB 1.481 30.963 29.460 0.037 0.000 1.298 243 W HN 0.453 nan 8.180 nan 0.000 0.525 244 A N 3.369 126.341 122.820 0.252 0.000 2.351 244 A HA 0.388 4.752 4.320 0.074 0.000 0.257 244 A C 0.297 178.000 177.584 0.199 0.000 1.087 244 A CA -0.539 51.606 52.037 0.179 0.000 0.798 244 A CB 0.351 19.426 19.000 0.126 0.000 1.033 244 A HN 0.707 nan 8.150 nan 0.000 0.488 245 R N 0.966 121.573 120.500 0.178 0.000 2.522 245 R HA 0.080 4.465 4.340 0.074 0.000 0.284 245 R C -0.327 176.060 176.300 0.146 0.000 1.032 245 R CA -0.062 56.148 56.100 0.183 0.000 1.049 245 R CB 0.293 30.704 30.300 0.186 0.000 0.956 245 R HN 0.731 nan 8.270 nan 0.000 0.422 246 Q N 1.998 121.877 119.800 0.132 0.000 2.306 246 Q HA 0.038 4.423 4.340 0.074 0.000 0.241 246 Q C -0.637 175.426 176.000 0.105 0.000 0.948 246 Q CA -0.148 55.708 55.803 0.089 0.000 0.886 246 Q CB 0.948 29.709 28.738 0.038 0.000 1.227 246 Q HN 0.598 nan 8.270 nan 0.000 0.457 247 D N 0.472 120.919 120.400 0.077 0.000 2.443 247 D HA -0.097 4.587 4.640 0.074 0.000 0.239 247 D C 0.145 176.499 176.300 0.090 0.000 1.136 247 D CA 0.270 54.325 54.000 0.092 0.000 0.879 247 D CB 0.376 41.209 40.800 0.055 0.000 1.195 247 D HN 0.464 nan 8.370 nan 0.000 0.443 248 F N 1.604 121.535 119.950 -0.032 0.000 2.569 248 F HA -0.065 4.505 4.527 0.073 0.000 0.295 248 F C 2.442 178.189 175.800 -0.089 0.000 1.115 248 F CA 0.782 58.744 58.000 -0.064 0.000 1.450 248 F CB 0.175 39.135 39.000 -0.066 0.000 1.107 248 F HN 0.426 nan 8.300 nan 0.000 0.563 249 S N -0.514 115.229 115.700 0.071 0.000 2.474 249 S HA -0.221 4.293 4.470 0.074 0.000 0.235 249 S C 1.939 176.484 174.600 -0.091 0.000 0.997 249 S CA 1.007 59.199 58.200 -0.013 0.000 0.949 249 S CB -0.550 62.657 63.200 0.012 0.000 0.766 249 S HN 0.487 nan 8.310 nan 0.000 0.517 250 K N 1.038 121.374 120.400 -0.108 0.000 2.288 250 K HA 0.085 4.449 4.320 0.074 0.000 0.201 250 K C 1.531 177.998 176.600 -0.221 0.000 1.048 250 K CA 0.848 57.055 56.287 -0.134 0.000 0.956 250 K CB -0.044 32.396 32.500 -0.099 0.000 0.746 250 K HN 0.314 nan 8.250 nan 0.000 0.461 251 V N 0.515 120.215 119.914 -0.356 0.000 2.599 251 V HA -0.071 4.093 4.120 0.074 0.000 0.245 251 V C 1.161 176.994 176.094 -0.435 0.000 1.046 251 V CA 1.177 63.193 62.300 -0.474 0.000 1.065 251 V CB 1.040 32.394 31.823 -0.783 0.000 0.703 251 V HN 0.341 nan 8.190 nan 0.000 0.464 252 V N -1.895 117.781 119.914 -0.396 0.000 2.711 252 V HA 0.461 4.625 4.120 0.074 0.000 0.335 252 V C -2.664 173.295 176.094 -0.224 0.000 1.235 252 V CA -1.794 60.306 62.300 -0.333 0.000 1.250 252 V CB 0.189 31.761 31.823 -0.418 0.000 1.469 252 V HN 0.268 nan 8.190 nan 0.000 0.646 253 P HA 0.364 nan 4.420 nan 0.000 0.271 253 P C -2.417 174.822 177.300 -0.102 0.000 1.218 253 P CA -1.036 61.995 63.100 -0.115 0.000 0.780 253 P CB 0.867 32.509 31.700 -0.096 0.000 0.901 254 P HA 0.210 nan 4.420 nan 0.000 0.270 254 P C -0.060 177.220 177.300 -0.034 0.000 1.754 254 P CA -0.676 62.396 63.100 -0.047 0.000 1.202 254 P CB 0.049 31.732 31.700 -0.028 0.000 1.592 255 L N 2.376 123.562 121.223 -0.062 0.000 2.578 255 L HA 0.004 4.389 4.340 0.074 0.000 0.279 255 L C 0.499 177.360 176.870 -0.015 0.000 1.227 255 L CA 0.318 55.130 54.840 -0.047 0.000 0.900 255 L CB -0.419 41.544 42.059 -0.160 0.000 1.144 255 L HN 0.110 nan 8.230 nan 0.000 0.496 256 D N 2.035 122.463 120.400 0.046 0.000 2.369 256 D HA -0.021 4.663 4.640 0.074 0.000 0.241 256 D C 0.795 177.119 176.300 0.040 0.000 1.271 256 D CA -0.009 54.027 54.000 0.059 0.000 0.942 256 D CB 0.422 41.288 40.800 0.110 0.000 1.129 256 D HN 0.643 nan 8.370 nan 0.000 0.476 257 E N -0.637 119.592 120.200 0.047 0.000 2.110 257 E HA -0.177 4.217 4.350 0.074 0.000 0.193 257 E C 1.187 177.817 176.600 0.050 0.000 0.988 257 E CA 1.366 57.787 56.400 0.036 0.000 0.804 257 E CB -0.148 29.574 29.700 0.036 0.000 0.745 257 E HN 0.452 nan 8.360 nan 0.000 0.458 258 D N -0.743 119.722 120.400 0.108 0.000 2.097 258 D HA -0.127 4.558 4.640 0.074 0.000 0.195 258 D C 1.891 178.209 176.300 0.030 0.000 0.989 258 D CA 1.501 55.618 54.000 0.195 0.000 0.827 258 D CB -0.690 40.306 40.800 0.327 0.000 0.966 258 D HN 0.373 nan 8.370 nan 0.000 0.456 259 G N 0.721 109.390 108.800 -0.218 0.000 2.442 259 G HA2 -0.277 3.727 3.960 0.074 0.000 0.219 259 G HA3 -0.277 3.727 3.960 0.074 0.000 0.219 259 G C 1.767 176.442 174.900 -0.375 0.000 1.141 259 G CA 0.383 45.006 45.100 -0.794 0.000 0.763 259 G HN 0.214 nan 8.290 nan 0.000 0.554 260 R N 0.066 120.453 120.500 -0.190 0.000 2.090 260 R HA 0.001 4.385 4.340 0.074 0.000 0.228 260 R C 2.934 179.154 176.300 -0.133 0.000 1.110 260 R CA 1.166 57.215 56.100 -0.084 0.000 0.973 260 R CB -0.423 29.891 30.300 0.024 0.000 0.869 260 R HN 0.413 nan 8.270 nan 0.000 0.440 261 S N 1.175 116.809 115.700 -0.109 0.000 2.353 261 S HA -0.167 4.347 4.470 0.074 0.000 0.222 261 S C 1.939 176.423 174.600 -0.194 0.000 1.035 261 S CA 1.345 59.490 58.200 -0.091 0.000 1.025 261 S CB -0.231 63.026 63.200 0.094 0.000 0.902 261 S HN 0.243 nan 8.310 nan 0.000 0.440 262 L N 1.386 122.386 121.223 -0.373 0.000 2.012 262 L HA 0.029 4.413 4.340 0.074 0.000 0.210 262 L C 2.242 178.958 176.870 -0.257 0.000 1.073 262 L CA 1.969 56.471 54.840 -0.563 0.000 0.748 262 L CB -1.015 40.562 42.059 -0.804 0.000 0.891 262 L HN 0.481 nan 8.230 nan 0.000 0.431 263 L N -0.452 120.684 121.223 -0.144 0.000 2.042 263 L HA -0.208 4.177 4.340 0.074 0.000 0.210 263 L C 2.799 179.555 176.870 -0.189 0.000 1.076 263 L CA 2.222 57.017 54.840 -0.074 0.000 0.749 263 L CB -0.974 41.002 42.059 -0.139 0.000 0.893 263 L HN 0.635 nan 8.230 nan 0.000 0.432 264 S N -1.291 114.172 115.700 -0.395 0.000 2.382 264 S HA -0.269 4.245 4.470 0.074 0.000 0.228 264 S C 1.861 176.029 174.600 -0.719 0.000 1.027 264 S CA 1.445 59.206 58.200 -0.730 0.000 0.991 264 S CB -0.625 61.930 63.200 -1.075 0.000 0.823 264 S HN 0.726 nan 8.310 nan 0.000 0.469 265 Q N 0.036 119.503 119.800 -0.555 0.000 2.230 265 Q HA 0.154 4.539 4.340 0.074 0.000 0.202 265 Q C 2.202 178.011 176.000 -0.319 0.000 0.963 265 Q CA 1.188 56.653 55.803 -0.563 0.000 0.866 265 Q CB -0.279 28.361 28.738 -0.163 0.000 0.931 265 Q HN 0.641 nan 8.270 nan 0.000 0.452 266 M N -0.293 119.177 119.600 -0.217 0.000 2.419 266 M HA -0.069 4.455 4.480 0.074 0.000 0.264 266 M C 0.553 176.772 176.300 -0.135 0.000 1.082 266 M CA 0.757 55.998 55.300 -0.098 0.000 1.119 266 M CB 0.368 32.940 32.600 -0.047 0.000 1.398 266 M HN 0.089 nan 8.290 nan 0.000 0.453 267 L N -0.618 120.441 121.223 -0.272 0.000 2.872 267 L HA 0.194 4.578 4.340 0.074 0.000 0.245 267 L C 0.012 176.833 176.870 -0.081 0.000 1.211 267 L CA -0.039 54.590 54.840 -0.352 0.000 1.013 267 L CB -1.094 40.692 42.059 -0.455 0.000 1.326 267 L HN 0.082 nan 8.230 nan 0.000 0.525 268 H N -1.121 117.951 119.070 0.003 0.000 3.034 268 H HA -0.044 4.533 4.556 0.036 0.000 0.324 268 H C 0.815 176.156 175.328 0.022 0.000 1.015 268 H CA 0.513 56.559 56.048 -0.003 0.000 1.429 268 H CB 0.629 30.383 29.762 -0.013 0.000 1.429 268 H HN 0.082 nan 8.280 nan 0.000 0.585 269 Y N 0.718 121.075 120.300 0.095 0.000 2.128 269 Y HA -0.205 4.381 4.550 0.059 0.000 0.284 269 Y C 1.454 176.742 175.900 -1.020 0.000 1.154 269 Y CA 1.601 59.511 58.100 -0.316 0.000 1.149 269 Y CB -0.041 38.353 38.460 -0.111 0.000 0.976 269 Y HN 0.572 nan 8.280 nan 0.000 0.505 270 D N 0.401 120.436 120.400 -0.608 0.000 2.358 270 D HA 0.028 4.712 4.640 0.074 0.000 0.258 270 D C -1.995 174.108 176.300 -0.328 0.000 1.223 270 D CA -1.914 51.643 54.000 -0.738 0.000 0.886 270 D CB 1.273 41.921 40.800 -0.254 0.000 1.120 270 D HN 0.041 nan 8.370 nan 0.000 0.482 271 P HA -0.066 nan 4.420 nan 0.000 0.221 271 P C 0.309 177.622 177.300 0.021 0.000 1.145 271 P CA 0.980 64.058 63.100 -0.037 0.000 0.795 271 P CB 0.265 31.997 31.700 0.054 0.000 0.775 272 N N -1.038 117.671 118.700 0.016 0.000 2.446 272 N HA 0.003 4.787 4.740 0.074 0.000 0.179 272 N C 1.326 176.847 175.510 0.019 0.000 1.054 272 N CA 0.549 53.619 53.050 0.033 0.000 0.905 272 N CB -0.118 38.397 38.487 0.047 0.000 0.973 272 N HN 0.163 nan 8.380 nan 0.000 0.448 273 K N 0.254 120.648 120.400 -0.010 0.000 2.323 273 K HA 0.099 4.464 4.320 0.074 0.000 0.197 273 K C 0.483 177.147 176.600 0.105 0.000 1.043 273 K CA -0.139 56.131 56.287 -0.029 0.000 0.997 273 K CB 0.431 32.810 32.500 -0.201 0.000 0.807 273 K HN 0.066 nan 8.250 nan 0.000 0.497 274 R N 2.320 122.903 120.500 0.139 0.000 2.538 274 R HA 0.044 4.428 4.340 0.074 0.000 0.282 274 R C -0.011 176.382 176.300 0.155 0.000 1.009 274 R CA -0.007 56.211 56.100 0.197 0.000 1.063 274 R CB 0.170 30.563 30.300 0.156 0.000 0.945 274 R HN 0.106 nan 8.270 nan 0.000 0.414 275 I N 3.583 124.241 120.570 0.147 0.000 2.815 275 I HA -0.106 4.109 4.170 0.074 0.000 0.291 275 I C 0.406 176.593 176.117 0.117 0.000 1.209 275 I CA 0.564 61.937 61.300 0.122 0.000 1.431 275 I CB 0.697 38.756 38.000 0.099 0.000 1.351 275 I HN 0.811 nan 8.210 nan 0.000 0.585 276 S N 5.855 121.623 115.700 0.112 0.000 2.603 276 S HA 0.369 4.883 4.470 0.074 0.000 0.268 276 S C 1.069 175.745 174.600 0.126 0.000 1.317 276 S CA -0.179 58.093 58.200 0.119 0.000 1.012 276 S CB 1.688 64.947 63.200 0.098 0.000 0.926 276 S HN 0.808 nan 8.310 nan 0.000 0.539 277 A N 2.070 124.981 122.820 0.151 0.000 1.902 277 A HA -0.073 4.291 4.320 0.074 0.000 0.217 277 A C 2.250 179.857 177.584 0.039 0.000 1.181 277 A CA 1.303 53.393 52.037 0.089 0.000 0.623 277 A CB -0.809 18.226 19.000 0.059 0.000 0.818 277 A HN 0.780 nan 8.150 nan 0.000 0.443 278 K N -0.175 120.254 120.400 0.049 0.000 2.026 278 K HA -0.080 4.284 4.320 0.074 0.000 0.208 278 K C 2.249 178.887 176.600 0.063 0.000 1.048 278 K CA 1.439 57.744 56.287 0.030 0.000 0.929 278 K CB -0.631 31.889 32.500 0.034 0.000 0.713 278 K HN 0.415 nan 8.250 nan 0.000 0.439 279 A N 0.876 123.750 122.820 0.090 0.000 1.933 279 A HA -0.092 4.272 4.320 0.074 0.000 0.218 279 A C 2.312 180.001 177.584 0.176 0.000 1.175 279 A CA 2.009 54.119 52.037 0.121 0.000 0.628 279 A CB -0.511 18.560 19.000 0.117 0.000 0.814 279 A HN 0.350 nan 8.150 nan 0.000 0.444 280 A N -0.241 122.681 122.820 0.170 0.000 1.969 280 A HA 0.007 4.371 4.320 0.074 0.000 0.218 280 A C 2.041 179.856 177.584 0.386 0.000 1.169 280 A CA 1.300 53.490 52.037 0.254 0.000 0.635 280 A CB -0.568 18.547 19.000 0.192 0.000 0.810 280 A HN 0.480 nan 8.150 nan 0.000 0.445 281 L N -1.088 120.239 121.223 0.173 0.000 2.265 281 L HA -0.161 4.224 4.340 0.074 0.000 0.215 281 L C 2.538 179.620 176.870 0.353 0.000 1.117 281 L CA 0.907 55.802 54.840 0.091 0.000 0.782 281 L CB -0.284 41.685 42.059 -0.151 0.000 0.914 281 L HN 0.435 nan 8.230 nan 0.000 0.441 282 A N -2.476 120.532 122.820 0.312 0.000 2.345 282 A HA 0.003 4.368 4.320 0.074 0.000 0.225 282 A C 0.810 178.581 177.584 0.311 0.000 1.243 282 A CA -0.245 51.956 52.037 0.274 0.000 0.875 282 A CB -0.516 18.587 19.000 0.170 0.000 0.929 282 A HN 0.291 nan 8.150 nan 0.000 0.502 283 H N 0.815 120.085 119.070 0.334 0.000 2.732 283 H HA 0.111 4.712 4.556 0.075 0.000 0.351 283 H C -1.647 173.794 175.328 0.187 0.000 1.090 283 H CA -1.136 55.048 56.048 0.227 0.000 1.431 283 H CB 1.256 31.136 29.762 0.197 0.000 1.447 283 H HN 0.014 nan 8.280 nan 0.000 0.582 284 P HA -0.207 nan 4.420 nan 0.000 0.218 284 P C 1.433 178.783 177.300 0.083 0.000 1.146 284 P CA 0.933 63.982 63.100 -0.084 0.000 0.820 284 P CB -0.231 31.349 31.700 -0.201 0.000 0.778 285 F N -0.280 119.704 119.950 0.056 0.000 2.192 285 F HA -0.173 4.400 4.527 0.076 0.000 0.301 285 F C 1.443 177.074 175.800 -0.282 0.000 1.079 285 F CA 1.359 59.268 58.000 -0.151 0.000 1.303 285 F CB -0.715 38.072 39.000 -0.355 0.000 1.024 285 F HN -0.187 nan 8.300 nan 0.000 0.494 286 F N -0.207 119.804 119.950 0.102 0.000 2.732 286 F HA 0.156 4.722 4.527 0.066 0.000 0.303 286 F C 2.157 177.870 175.800 -0.144 0.000 1.110 286 F CA -0.024 57.916 58.000 -0.101 0.000 1.355 286 F CB -1.181 37.867 39.000 0.080 0.000 1.081 286 F HN 0.038 nan 8.300 nan 0.000 0.565 287 Q N 0.847 120.666 119.800 0.031 0.000 2.135 287 Q HA -0.206 4.178 4.340 0.074 0.000 0.204 287 Q C 0.862 176.828 176.000 -0.056 0.000 0.981 287 Q CA 1.791 57.594 55.803 -0.001 0.000 0.856 287 Q CB -0.026 28.708 28.738 -0.006 0.000 0.902 287 Q HN 0.449 nan 8.270 nan 0.000 0.425 288 D N -0.839 119.503 120.400 -0.097 0.000 2.559 288 D HA 0.036 4.721 4.640 0.074 0.000 0.234 288 D C -0.033 176.176 176.300 -0.153 0.000 1.226 288 D CA -0.279 53.654 54.000 -0.112 0.000 0.830 288 D CB -0.109 40.633 40.800 -0.097 0.000 1.028 288 D HN -0.034 nan 8.370 nan 0.000 0.492 289 V N 1.319 121.119 119.914 -0.190 0.000 2.740 289 V HA 0.424 4.589 4.120 0.074 0.000 0.303 289 V C 0.382 176.335 176.094 -0.235 0.000 1.054 289 V CA 0.766 62.919 62.300 -0.246 0.000 1.106 289 V CB 0.916 32.489 31.823 -0.416 0.000 0.957 289 V HN 0.617 nan 8.190 nan 0.000 0.486 290 T N 3.184 117.625 114.554 -0.189 0.000 2.716 290 T HA 0.496 4.891 4.350 0.074 0.000 0.286 290 T C -0.637 173.993 174.700 -0.116 0.000 1.052 290 T CA -0.863 61.154 62.100 -0.140 0.000 1.024 290 T CB 1.637 70.443 68.868 -0.103 0.000 1.349 290 T HN 0.661 nan 8.240 nan 0.000 0.525 291 K N 1.874 122.225 120.400 -0.081 0.000 2.624 291 K HA 0.445 4.809 4.320 0.074 0.000 0.200 291 K C -2.676 173.892 176.600 -0.053 0.000 1.036 291 K CA -1.621 54.632 56.287 -0.055 0.000 1.029 291 K CB 0.498 32.981 32.500 -0.028 0.000 1.317 291 K HN 0.421 nan 8.250 nan 0.000 0.555 292 P HA 0.008 nan 4.420 nan 0.000 0.272 292 P C -0.682 176.588 177.300 -0.050 0.000 1.240 292 P CA -0.724 62.339 63.100 -0.061 0.000 0.791 292 P CB 0.764 32.419 31.700 -0.076 0.000 0.978 293 V N -0.623 119.275 119.914 -0.027 0.000 2.481 293 V HA 0.610 4.774 4.120 0.074 0.000 0.286 293 V C -2.307 173.797 176.094 0.017 0.000 1.042 293 V CA -1.910 60.386 62.300 -0.007 0.000 0.928 293 V CB 0.742 32.563 31.823 -0.003 0.000 0.986 293 V HN 0.470 nan 8.190 nan 0.000 0.462 294 P HA 0.281 nan 4.420 nan 0.000 0.282 294 P C -1.102 176.308 177.300 0.183 0.000 1.249 294 P CA -0.156 63.011 63.100 0.112 0.000 0.806 294 P CB 0.679 32.361 31.700 -0.030 0.000 0.984 295 H N 2.603 121.744 119.070 0.117 0.000 2.864 295 H HA 0.322 4.922 4.556 0.073 0.000 0.281 295 H C -0.792 174.633 175.328 0.161 0.000 1.093 295 H CA -0.361 55.748 56.048 0.101 0.000 1.453 295 H CB -0.385 29.426 29.762 0.082 0.000 1.462 295 H HN 0.123 nan 8.280 nan 0.000 0.480 296 L N 5.064 126.421 121.223 0.222 0.000 2.307 296 L HA 0.352 4.736 4.340 0.074 0.000 0.282 296 L C 0.220 177.058 176.870 -0.054 0.000 1.051 296 L CA -0.619 54.276 54.840 0.091 0.000 0.804 296 L CB 1.066 43.165 42.059 0.067 0.000 1.197 296 L HN 0.509 nan 8.230 nan 0.000 0.431 297 R N 3.516 123.983 120.500 -0.055 0.000 2.229 297 R HA 0.667 5.051 4.340 0.074 0.000 0.332 297 R C -1.249 175.064 176.300 0.021 0.000 0.989 297 R CA -0.223 55.840 56.100 -0.061 0.000 0.842 297 R CB 0.017 30.267 30.300 -0.083 0.000 1.119 297 R HN 0.588 nan 8.270 nan 0.000 0.456 298 L N 0.000 121.245 121.223 0.037 0.000 2.949 298 L HA 0.000 4.384 4.340 0.074 0.000 0.249 298 L CA 0.000 54.886 54.840 0.077 0.000 0.813 298 L CB 0.000 42.104 42.059 0.076 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502