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 1dfj_1_I DATA FIRST_RESID 1 DATA SEQUENCE MNLDIHCEQL SDARWTELLP LLQQYEVVRL DDCGLTEEHC KDIGSALRAN DATA SEQUENCE PSLTELCLRT NELGDAGVHL VLQGLQSPTC KIQKLSLQNC SLTEAGCGVL DATA SEQUENCE PSTLRSLPTL RELHLSDNPL GDAGLRLLCE GLLDPQCHLE KLQLEYCRLT DATA SEQUENCE AASCEPLASV LRATRALKEL TVSNNDIGEA GARVLGQGLA DSACQLETLR DATA SEQUENCE LENCGLTPAN CKDLCGIVAS QASLRELDLG SNGLGDAGIA ELCPGLLSPA DATA SEQUENCE SRLKTLWLWE CDITASGCRD LCRVLQAKET LKELSLAGNK LGDEGARLLC DATA SEQUENCE ESLLQPGCQL ESLWVKSCSL TAACCQHVSL MLTQNKHLLE LQLSSNKLGD DATA SEQUENCE SGIQELCQAL SQPGTTLRVL CLGDCEVTNS GCSSLASLLL ANRSLRELDL DATA SEQUENCE SNNCVGDPGV LQLLGSLEQP GCALEQLVLY DTYWTEEVED RLQALEGSKP DATA SEQUENCE GLRVIS 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 0.000 176.484 176.300 0.307 0.000 1.140 1 M CA 0.000 55.453 55.300 0.255 0.000 0.988 1 M CB 0.000 32.676 32.600 0.126 0.000 1.302 2 N N 1.354 120.144 118.700 0.150 0.000 2.491 2 N HA 0.561 5.300 4.740 -0.002 0.000 0.274 2 N C -1.755 173.563 175.510 -0.319 0.000 1.023 2 N CA -0.582 52.429 53.050 -0.065 0.000 0.902 2 N CB 2.277 40.747 38.487 -0.029 0.000 1.267 2 N HN 0.181 nan 8.380 nan 0.000 0.503 3 L N 1.718 122.510 121.223 -0.718 0.000 2.418 3 L HA 0.334 4.673 4.340 -0.002 0.000 0.265 3 L C 0.079 176.775 176.870 -0.290 0.000 1.143 3 L CA 0.779 55.169 54.840 -0.751 0.000 0.809 3 L CB 0.626 42.121 42.059 -0.940 0.000 1.124 3 L HN 0.607 nan 8.230 nan 0.000 0.456 4 D N 3.455 123.758 120.400 -0.162 0.000 3.629 4 D HA 0.135 4.774 4.640 -0.002 0.000 0.306 4 D C -0.743 175.567 176.300 0.016 0.000 1.431 4 D CA -0.205 53.766 54.000 -0.048 0.000 0.748 4 D CB 0.098 40.886 40.800 -0.021 0.000 1.315 4 D HN 0.330 nan 8.370 nan 0.000 0.667 5 I N 2.264 122.842 120.570 0.013 0.000 2.556 5 I HA 0.114 4.283 4.170 -0.002 0.000 0.284 5 I C 0.336 176.498 176.117 0.075 0.000 1.114 5 I CA 0.370 61.686 61.300 0.027 0.000 1.418 5 I CB 0.496 38.523 38.000 0.046 0.000 1.394 5 I HN 0.164 nan 8.210 nan 0.000 0.552 6 H N 5.094 124.151 119.070 -0.022 0.000 3.181 6 H HA 0.376 4.931 4.556 -0.001 0.000 0.331 6 H C -0.081 175.231 175.328 -0.026 0.000 0.988 6 H CA -1.383 54.648 56.048 -0.029 0.000 1.449 6 H CB 0.582 30.326 29.762 -0.031 0.000 1.749 6 H HN 0.660 nan 8.280 nan 0.000 0.501 7 C N 2.655 121.969 119.300 0.024 0.000 4.912 7 C HA -0.165 4.294 4.460 -0.002 0.000 0.241 7 C C 0.238 175.181 174.990 -0.079 0.000 1.248 7 C CA 0.932 59.932 59.018 -0.030 0.000 1.473 7 C CB -2.265 25.454 27.740 -0.035 0.000 1.735 7 C HN 0.918 nan 8.230 nan 0.000 0.666 8 E N 0.544 120.695 120.200 -0.082 0.000 2.167 8 E HA 0.270 4.619 4.350 -0.002 0.000 0.284 8 E C 0.187 176.756 176.600 -0.050 0.000 1.016 8 E CA -0.142 56.221 56.400 -0.063 0.000 0.817 8 E CB 0.674 30.343 29.700 -0.051 0.000 1.080 8 E HN 0.375 nan 8.360 nan 0.000 0.397 9 Q N 4.516 124.289 119.800 -0.045 0.000 2.381 9 Q HA 0.100 4.439 4.340 -0.002 0.000 0.243 9 Q C -0.502 175.479 176.000 -0.031 0.000 1.154 9 Q CA -0.230 55.542 55.803 -0.052 0.000 0.899 9 Q CB 0.235 28.949 28.738 -0.040 0.000 1.396 9 Q HN 0.538 nan 8.270 nan 0.000 0.485 10 L N 3.521 124.719 121.223 -0.042 0.000 2.584 10 L HA -0.034 4.305 4.340 -0.002 0.000 0.272 10 L C 0.849 177.756 176.870 0.063 0.000 1.195 10 L CA 0.104 54.958 54.840 0.023 0.000 0.920 10 L CB 0.157 42.246 42.059 0.049 0.000 1.173 10 L HN 0.636 nan 8.230 nan 0.000 0.489 11 S N 0.723 116.476 115.700 0.087 0.000 2.576 11 S HA 0.051 4.520 4.470 -0.002 0.000 0.276 11 S C 0.579 175.270 174.600 0.152 0.000 1.339 11 S CA -0.781 57.475 58.200 0.093 0.000 1.039 11 S CB 1.170 64.414 63.200 0.074 0.000 0.902 11 S HN 0.611 nan 8.310 nan 0.000 0.516 12 D N 1.930 122.409 120.400 0.132 0.000 2.265 12 D HA -0.004 4.635 4.640 -0.002 0.000 0.208 12 D C 1.968 178.374 176.300 0.176 0.000 0.977 12 D CA 1.543 55.640 54.000 0.163 0.000 0.871 12 D CB -0.264 40.593 40.800 0.095 0.000 0.925 12 D HN 0.696 nan 8.370 nan 0.000 0.485 13 A N 0.465 123.362 122.820 0.128 0.000 1.898 13 A HA -0.038 4.281 4.320 -0.002 0.000 0.214 13 A C 2.115 179.769 177.584 0.118 0.000 1.183 13 A CA 1.024 53.122 52.037 0.102 0.000 0.622 13 A CB -0.279 18.762 19.000 0.068 0.000 0.824 13 A HN 0.040 nan 8.150 nan 0.000 0.444 14 R N -0.802 119.783 120.500 0.141 0.000 2.115 14 R HA -0.136 4.203 4.340 -0.002 0.000 0.230 14 R C 1.964 178.392 176.300 0.214 0.000 1.111 14 R CA 1.613 57.801 56.100 0.146 0.000 0.976 14 R CB -0.693 29.690 30.300 0.138 0.000 0.870 14 R HN 0.772 nan 8.270 nan 0.000 0.445 15 W N 0.694 122.038 121.300 0.072 0.000 2.388 15 W HA -0.154 4.505 4.660 -0.001 0.000 0.294 15 W C 0.786 177.351 176.519 0.077 0.000 1.212 15 W CA 1.876 59.280 57.345 0.099 0.000 1.271 15 W CB -0.041 29.517 29.460 0.163 0.000 1.126 15 W HN 0.192 nan 8.180 nan 0.000 0.535 16 T N 0.302 114.911 114.554 0.092 0.000 2.904 16 T HA -0.162 4.188 4.350 -0.002 0.000 0.267 16 T C 1.293 175.954 174.700 -0.066 0.000 1.059 16 T CA 1.530 63.613 62.100 -0.028 0.000 1.137 16 T CB -0.379 68.513 68.868 0.039 0.000 0.879 16 T HN 0.239 nan 8.240 nan 0.000 0.467 17 E N 1.111 121.301 120.200 -0.018 0.000 2.072 17 E HA -0.008 4.341 4.350 -0.002 0.000 0.191 17 E C 2.175 178.739 176.600 -0.060 0.000 0.985 17 E CA 0.747 57.135 56.400 -0.022 0.000 0.801 17 E CB -0.335 29.375 29.700 0.016 0.000 0.750 17 E HN 0.377 nan 8.360 nan 0.000 0.452 18 L N 0.868 122.041 121.223 -0.082 0.000 1.989 18 L HA -0.238 4.101 4.340 -0.002 0.000 0.211 18 L C 2.456 179.193 176.870 -0.221 0.000 1.071 18 L CA 0.928 55.700 54.840 -0.113 0.000 0.749 18 L CB -0.599 41.351 42.059 -0.183 0.000 0.890 18 L HN 0.245 nan 8.230 nan 0.000 0.431 19 L N -0.007 120.971 121.223 -0.409 0.000 2.064 19 L HA -0.286 4.053 4.340 -0.002 0.000 0.234 19 L C -0.118 176.625 176.870 -0.213 0.000 1.103 19 L CA 2.362 56.969 54.840 -0.388 0.000 0.824 19 L CB -2.585 39.268 42.059 -0.342 0.000 0.919 19 L HN 0.312 nan 8.230 nan 0.000 0.447 20 P HA -0.156 nan 4.420 nan 0.000 0.225 20 P C 1.812 179.011 177.300 -0.168 0.000 1.148 20 P CA 1.468 64.489 63.100 -0.133 0.000 0.779 20 P CB 0.052 31.685 31.700 -0.111 0.000 0.780 21 L N -1.103 119.993 121.223 -0.211 0.000 2.270 21 L HA -0.008 4.331 4.340 -0.002 0.000 0.210 21 L C 2.678 179.361 176.870 -0.312 0.000 1.104 21 L CA 0.543 55.128 54.840 -0.424 0.000 0.804 21 L CB -0.729 41.011 42.059 -0.532 0.000 0.937 21 L HN -0.130 nan 8.230 nan 0.000 0.450 22 L N -0.507 120.695 121.223 -0.035 0.000 2.187 22 L HA -0.230 4.109 4.340 -0.002 0.000 0.213 22 L C 2.262 179.149 176.870 0.028 0.000 1.100 22 L CA 1.206 56.103 54.840 0.095 0.000 0.765 22 L CB -0.477 41.574 42.059 -0.013 0.000 0.904 22 L HN 0.405 nan 8.230 nan 0.000 0.437 23 Q N -0.644 119.125 119.800 -0.051 0.000 2.451 23 Q HA -0.078 4.261 4.340 -0.002 0.000 0.206 23 Q C 1.583 177.544 176.000 -0.064 0.000 0.947 23 Q CA 0.542 56.319 55.803 -0.045 0.000 0.937 23 Q CB 0.332 29.037 28.738 -0.054 0.000 1.025 23 Q HN 0.662 nan 8.270 nan 0.000 0.511 24 Q N -0.994 118.729 119.800 -0.129 0.000 2.431 24 Q HA 0.073 4.412 4.340 -0.002 0.000 0.244 24 Q C -0.317 175.629 176.000 -0.090 0.000 0.880 24 Q CA -0.095 55.616 55.803 -0.153 0.000 0.954 24 Q CB 0.435 29.027 28.738 -0.243 0.000 1.105 24 Q HN 0.229 nan 8.270 nan 0.000 0.558 25 Y N 2.587 122.874 120.300 -0.022 0.000 2.712 25 Y HA -0.086 4.463 4.550 -0.002 0.000 0.333 25 Y C 1.461 177.357 175.900 -0.007 0.000 1.225 25 Y CA 0.526 58.618 58.100 -0.013 0.000 1.499 25 Y CB 0.325 38.776 38.460 -0.014 0.000 1.288 25 Y HN 0.095 nan 8.280 nan 0.000 0.575 26 E N 1.168 121.477 120.200 0.181 0.000 2.122 26 E HA 0.032 4.381 4.350 -0.002 0.000 0.190 26 E C -0.466 176.176 176.600 0.071 0.000 0.977 26 E CA 0.728 57.184 56.400 0.094 0.000 0.820 26 E CB 0.374 30.114 29.700 0.068 0.000 0.770 26 E HN 0.269 nan 8.360 nan 0.000 0.462 27 V N 1.151 121.102 119.914 0.062 0.000 2.709 27 V HA 0.313 4.432 4.120 -0.002 0.000 0.308 27 V C -0.609 175.450 176.094 -0.059 0.000 1.062 27 V CA -0.723 61.580 62.300 0.005 0.000 0.901 27 V CB 2.271 34.087 31.823 -0.011 0.000 1.003 27 V HN -0.184 nan 8.190 nan 0.000 0.425 28 V N 4.997 124.878 119.914 -0.056 0.000 2.686 28 V HA 0.600 4.719 4.120 -0.002 0.000 0.306 28 V C -0.389 175.671 176.094 -0.057 0.000 1.065 28 V CA -0.762 61.481 62.300 -0.095 0.000 0.894 28 V CB 2.281 34.086 31.823 -0.030 0.000 1.004 28 V HN 0.855 nan 8.190 nan 0.000 0.424 29 R N 4.444 124.905 120.500 -0.065 0.000 2.644 29 R HA 0.413 4.752 4.340 -0.002 0.000 0.271 29 R C -0.841 175.455 176.300 -0.008 0.000 1.687 29 R CA -0.419 55.659 56.100 -0.038 0.000 1.655 29 R CB 1.078 31.348 30.300 -0.050 0.000 1.285 29 R HN 0.610 nan 8.270 nan 0.000 0.643 30 L N 1.790 123.023 121.223 0.017 0.000 2.672 30 L HA 0.095 4.434 4.340 -0.002 0.000 0.238 30 L C 0.368 177.239 176.870 0.002 0.000 1.392 30 L CA -0.171 54.691 54.840 0.037 0.000 1.238 30 L CB -0.519 41.599 42.059 0.098 0.000 1.548 30 L HN 0.258 nan 8.230 nan 0.000 0.423 31 D N 1.512 121.917 120.400 0.008 0.000 2.371 31 D HA -0.023 4.616 4.640 -0.002 0.000 0.256 31 D C 0.646 176.954 176.300 0.012 0.000 1.193 31 D CA 0.101 54.099 54.000 -0.003 0.000 0.881 31 D CB 0.671 41.458 40.800 -0.021 0.000 1.143 31 D HN 0.321 nan 8.370 nan 0.000 0.473 32 D N 2.198 122.585 120.400 -0.021 0.000 2.723 32 D HA -0.205 4.434 4.640 -0.002 0.000 0.236 32 D C -0.776 175.494 176.300 -0.049 0.000 1.138 32 D CA 0.403 54.386 54.000 -0.028 0.000 0.676 32 D CB -1.320 39.482 40.800 0.003 0.000 1.069 32 D HN 0.317 nan 8.370 nan 0.000 0.430 33 C N -1.502 117.741 119.300 -0.094 0.000 2.548 33 C HA 0.807 5.266 4.460 -0.002 0.000 0.412 33 C C 2.348 177.216 174.990 -0.203 0.000 1.588 33 C CA -0.226 58.710 59.018 -0.136 0.000 1.861 33 C CB 0.876 28.521 27.740 -0.158 0.000 1.983 33 C HN 0.519 nan 8.230 nan 0.000 0.497 34 G N 0.016 108.662 108.800 -0.256 0.000 2.990 34 G HA2 0.182 4.141 3.960 -0.002 0.000 0.206 34 G HA3 0.182 4.141 3.960 -0.002 0.000 0.206 34 G C 0.342 174.962 174.900 -0.466 0.000 1.169 34 G CA 0.149 45.090 45.100 -0.264 0.000 0.819 34 G HN 0.499 nan 8.290 nan 0.000 0.517 35 L N 1.923 122.772 121.223 -0.625 0.000 2.573 35 L HA 0.255 4.594 4.340 -0.002 0.000 0.290 35 L C 1.137 177.844 176.870 -0.272 0.000 1.247 35 L CA 1.112 55.515 54.840 -0.728 0.000 0.876 35 L CB 0.618 42.386 42.059 -0.486 0.000 1.123 35 L HN 0.345 nan 8.230 nan 0.000 0.505 36 T N -1.663 112.875 114.554 -0.026 0.000 2.626 36 T HA 0.219 4.568 4.350 -0.002 0.000 0.299 36 T C 0.657 175.403 174.700 0.077 0.000 1.181 36 T CA -0.297 61.836 62.100 0.055 0.000 1.053 36 T CB 0.638 69.556 68.868 0.084 0.000 1.566 36 T HN 0.532 nan 8.240 nan 0.000 0.486 37 E N 0.453 120.678 120.200 0.041 0.000 2.118 37 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 37 E C 1.480 178.093 176.600 0.023 0.000 0.992 37 E CA 1.705 58.125 56.400 0.033 0.000 0.804 37 E CB -0.113 29.598 29.700 0.017 0.000 0.741 37 E HN 0.604 nan 8.360 nan 0.000 0.458 38 E N -0.048 120.135 120.200 -0.028 0.000 2.038 38 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 38 E C 1.893 178.412 176.600 -0.135 0.000 1.000 38 E CA 1.844 58.170 56.400 -0.123 0.000 0.803 38 E CB -0.450 29.091 29.700 -0.264 0.000 0.750 38 E HN 0.507 nan 8.360 nan 0.000 0.448 39 H N -0.976 118.012 119.070 -0.137 0.000 2.387 39 H HA -0.046 4.509 4.556 -0.002 0.000 0.299 39 H C 2.033 177.441 175.328 0.133 0.000 1.090 39 H CA 1.344 57.280 56.048 -0.187 0.000 1.332 39 H CB -0.498 28.778 29.762 -0.811 0.000 1.386 39 H HN 0.190 nan 8.280 nan 0.000 0.516 40 C N 1.352 120.756 119.300 0.173 0.000 2.410 40 C HA -0.126 4.333 4.460 -0.002 0.000 0.281 40 C C 2.345 177.434 174.990 0.165 0.000 1.318 40 C CA 0.790 59.906 59.018 0.164 0.000 1.776 40 C CB -0.496 27.305 27.740 0.102 0.000 1.942 40 C HN 0.601 nan 8.230 nan 0.000 0.508 41 K N 1.065 121.551 120.400 0.143 0.000 2.026 41 K HA -0.142 4.177 4.320 -0.002 0.000 0.208 41 K C 1.426 178.112 176.600 0.144 0.000 1.048 41 K CA 1.524 57.883 56.287 0.120 0.000 0.929 41 K CB -0.363 32.188 32.500 0.085 0.000 0.713 41 K HN 0.514 nan 8.250 nan 0.000 0.439 42 D N 1.148 121.678 120.400 0.217 0.000 2.149 42 D HA -0.068 4.571 4.640 -0.002 0.000 0.201 42 D C 2.078 178.492 176.300 0.189 0.000 0.972 42 D CA 0.912 55.036 54.000 0.207 0.000 0.835 42 D CB -0.225 40.765 40.800 0.317 0.000 0.966 42 D HN 0.192 nan 8.370 nan 0.000 0.476 43 I N 1.375 122.127 120.570 0.303 0.000 2.179 43 I HA -0.176 3.993 4.170 -0.002 0.000 0.242 43 I C 2.670 178.870 176.117 0.138 0.000 1.088 43 I CA 1.433 62.880 61.300 0.245 0.000 1.357 43 I CB -0.721 37.464 38.000 0.309 0.000 1.051 43 I HN -0.003 nan 8.210 nan 0.000 0.409 44 G N 1.095 109.971 108.800 0.127 0.000 2.514 44 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.217 44 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.217 44 G C 1.815 176.753 174.900 0.063 0.000 1.198 44 G CA 1.522 46.672 45.100 0.084 0.000 0.780 44 G HN 0.515 nan 8.290 nan 0.000 0.565 45 S N 1.594 117.332 115.700 0.063 0.000 2.359 45 S HA -0.040 4.429 4.470 -0.002 0.000 0.223 45 S C 2.621 177.239 174.600 0.028 0.000 1.039 45 S CA 1.951 60.176 58.200 0.041 0.000 1.042 45 S CB -0.847 62.377 63.200 0.039 0.000 0.915 45 S HN 0.791 nan 8.310 nan 0.000 0.439 46 A N 1.482 124.319 122.820 0.028 0.000 2.070 46 A HA 0.192 4.512 4.320 -0.002 0.000 0.220 46 A C 2.287 179.884 177.584 0.022 0.000 1.159 46 A CA 1.150 53.192 52.037 0.009 0.000 0.656 46 A CB -0.767 18.226 19.000 -0.012 0.000 0.800 46 A HN 0.562 nan 8.150 nan 0.000 0.453 47 L N -0.473 120.773 121.223 0.038 0.000 2.109 47 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 47 L C 2.754 179.640 176.870 0.026 0.000 1.086 47 L CA 1.478 56.341 54.840 0.038 0.000 0.760 47 L CB -0.430 41.658 42.059 0.047 0.000 0.910 47 L HN 0.542 nan 8.230 nan 0.000 0.437 48 R N 0.399 120.912 120.500 0.022 0.000 2.235 48 R HA 0.027 4.366 4.340 -0.002 0.000 0.213 48 R C 1.579 177.885 176.300 0.010 0.000 1.059 48 R CA 1.013 57.122 56.100 0.015 0.000 0.997 48 R CB -0.307 30.002 30.300 0.015 0.000 0.884 48 R HN 0.207 nan 8.270 nan 0.000 0.462 49 A N 1.173 123.997 122.820 0.007 0.000 2.430 49 A HA 0.100 4.419 4.320 -0.002 0.000 0.243 49 A C 0.064 177.647 177.584 -0.002 0.000 1.254 49 A CA -0.468 51.569 52.037 0.000 0.000 0.914 49 A CB 0.120 19.117 19.000 -0.005 0.000 0.998 49 A HN 0.195 nan 8.150 nan 0.000 0.515 50 N N 1.428 120.131 118.700 0.005 0.000 2.462 50 N HA 0.235 4.974 4.740 -0.002 0.000 0.242 50 N C -2.003 173.513 175.510 0.010 0.000 1.010 50 N CA -1.828 51.226 53.050 0.006 0.000 0.939 50 N CB 1.659 40.158 38.487 0.019 0.000 1.127 50 N HN 0.083 nan 8.380 nan 0.000 0.509 51 P HA 0.037 nan 4.420 nan 0.000 0.245 51 P C 0.488 177.794 177.300 0.011 0.000 1.206 51 P CA 0.458 63.562 63.100 0.007 0.000 0.781 51 P CB 0.466 32.167 31.700 0.002 0.000 0.994 52 S N -1.393 114.315 115.700 0.015 0.000 2.524 52 S HA 0.107 4.576 4.470 -0.002 0.000 0.222 52 S C 0.732 175.350 174.600 0.030 0.000 1.040 52 S CA -0.372 57.840 58.200 0.020 0.000 0.915 52 S CB -0.988 62.222 63.200 0.017 0.000 0.831 52 S HN 0.001 nan 8.310 nan 0.000 0.492 53 L N 4.027 125.272 121.223 0.037 0.000 2.593 53 L HA 0.223 4.562 4.340 -0.002 0.000 0.287 53 L C 1.029 177.920 176.870 0.034 0.000 1.243 53 L CA 1.653 56.520 54.840 0.045 0.000 0.890 53 L CB 0.659 42.748 42.059 0.049 0.000 1.134 53 L HN 0.499 nan 8.230 nan 0.000 0.502 54 T N 0.436 115.009 114.554 0.032 0.000 3.087 54 T HA 0.305 4.654 4.350 -0.002 0.000 0.283 54 T C 0.160 174.873 174.700 0.022 0.000 0.956 54 T CA 0.108 62.223 62.100 0.026 0.000 0.894 54 T CB -0.214 68.668 68.868 0.023 0.000 1.160 54 T HN 0.672 nan 8.240 nan 0.000 0.532 55 E N 0.448 120.660 120.200 0.020 0.000 2.343 55 E HA 0.523 4.872 4.350 -0.002 0.000 0.286 55 E C -2.284 174.320 176.600 0.008 0.000 0.915 55 E CA -0.919 55.487 56.400 0.010 0.000 0.784 55 E CB 1.969 31.667 29.700 -0.003 0.000 1.251 55 E HN 0.170 nan 8.360 nan 0.000 0.407 56 L N 5.106 126.335 121.223 0.009 0.000 2.362 56 L HA 0.677 5.016 4.340 -0.002 0.000 0.275 56 L C -1.728 175.140 176.870 -0.004 0.000 0.998 56 L CA -0.678 54.170 54.840 0.013 0.000 0.820 56 L CB 1.717 43.794 42.059 0.029 0.000 1.270 56 L HN 0.726 nan 8.230 nan 0.000 0.415 57 C N 6.855 126.148 119.300 -0.011 0.000 2.547 57 C HA 0.485 4.944 4.460 -0.002 0.000 0.327 57 C C -0.126 174.855 174.990 -0.015 0.000 1.076 57 C CA -0.711 58.288 59.018 -0.032 0.000 1.390 57 C CB -0.398 27.303 27.740 -0.066 0.000 1.918 57 C HN 0.835 nan 8.230 nan 0.000 0.438 58 L N 5.462 126.682 121.223 -0.004 0.000 3.064 58 L HA 0.364 4.703 4.340 -0.002 0.000 0.233 58 L C 1.175 178.035 176.870 -0.017 0.000 1.333 58 L CA -0.085 54.755 54.840 -0.000 0.000 1.140 58 L CB -0.619 41.451 42.059 0.018 0.000 1.519 58 L HN 0.680 nan 8.230 nan 0.000 0.493 59 R N 0.332 120.815 120.500 -0.029 0.000 2.734 59 R HA 0.030 4.369 4.340 -0.002 0.000 0.266 59 R C 0.200 176.479 176.300 -0.036 0.000 1.044 59 R CA 0.245 56.324 56.100 -0.035 0.000 1.128 59 R CB 0.450 30.720 30.300 -0.051 0.000 1.010 59 R HN 0.333 nan 8.270 nan 0.000 0.461 60 T N 2.361 116.895 114.554 -0.034 0.000 3.361 60 T HA -0.243 4.106 4.350 -0.002 0.000 0.417 60 T C -1.153 173.520 174.700 -0.045 0.000 0.769 60 T CA 1.411 63.489 62.100 -0.037 0.000 2.085 60 T CB -1.457 67.389 68.868 -0.036 0.000 1.689 60 T HN 0.768 nan 8.240 nan 0.000 0.639 61 N N 0.226 118.899 118.700 -0.046 0.000 2.287 61 N HA 0.258 4.997 4.740 -0.002 0.000 0.289 61 N C -0.245 175.238 175.510 -0.045 0.000 1.066 61 N CA -0.823 52.189 53.050 -0.063 0.000 0.841 61 N CB 1.649 40.088 38.487 -0.081 0.000 1.599 61 N HN 0.260 nan 8.380 nan 0.000 0.476 62 E N 3.137 123.309 120.200 -0.047 0.000 2.773 62 E HA 0.041 4.390 4.350 -0.002 0.000 0.302 62 E C 0.755 177.344 176.600 -0.019 0.000 1.574 62 E CA 0.018 56.401 56.400 -0.028 0.000 1.775 62 E CB -0.212 29.472 29.700 -0.027 0.000 1.413 62 E HN 0.588 nan 8.360 nan 0.000 0.471 63 L N 0.301 121.515 121.223 -0.016 0.000 2.043 63 L HA -0.164 4.175 4.340 -0.002 0.000 0.212 63 L C 1.451 178.329 176.870 0.013 0.000 1.075 63 L CA 1.161 56.002 54.840 0.001 0.000 0.752 63 L CB -1.154 40.911 42.059 0.010 0.000 0.891 63 L HN 0.518 nan 8.230 nan 0.000 0.432 64 G N -0.408 108.400 108.800 0.012 0.000 2.796 64 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.571 64 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.571 64 G C -0.008 174.909 174.900 0.029 0.000 1.370 64 G CA -0.068 45.041 45.100 0.016 0.000 0.856 64 G HN 0.145 nan 8.290 nan 0.000 0.538 65 D N -0.076 120.340 120.400 0.027 0.000 2.144 65 D HA 0.035 4.674 4.640 -0.002 0.000 0.200 65 D C 2.747 179.080 176.300 0.056 0.000 0.978 65 D CA 2.110 56.134 54.000 0.039 0.000 0.833 65 D CB -0.410 40.404 40.800 0.025 0.000 0.961 65 D HN 0.795 nan 8.370 nan 0.000 0.470 66 A N 0.772 123.611 122.820 0.031 0.000 1.840 66 A HA 0.035 4.354 4.320 -0.002 0.000 0.214 66 A C 2.391 180.020 177.584 0.076 0.000 1.198 66 A CA 1.907 53.959 52.037 0.025 0.000 0.608 66 A CB -1.107 17.890 19.000 -0.004 0.000 0.839 66 A HN 0.280 nan 8.150 nan 0.000 0.443 67 G N -0.676 108.160 108.800 0.059 0.000 2.450 67 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.220 67 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.220 67 G C 1.430 176.380 174.900 0.083 0.000 1.130 67 G CA 1.318 46.459 45.100 0.068 0.000 0.760 67 G HN 0.321 nan 8.290 nan 0.000 0.557 68 V N -0.008 119.956 119.914 0.082 0.000 2.488 68 V HA -0.104 4.015 4.120 -0.002 0.000 0.246 68 V C 2.305 178.454 176.094 0.092 0.000 1.046 68 V CA 1.998 64.342 62.300 0.074 0.000 1.053 68 V CB -0.571 31.286 31.823 0.057 0.000 0.679 68 V HN 0.608 nan 8.190 nan 0.000 0.458 69 H N 0.404 119.487 119.070 0.022 0.000 2.319 69 H HA -0.191 4.364 4.556 -0.002 0.000 0.297 69 H C 2.041 177.384 175.328 0.026 0.000 1.097 69 H CA 2.313 58.373 56.048 0.021 0.000 1.285 69 H CB -0.115 29.658 29.762 0.017 0.000 1.368 69 H HN 0.350 nan 8.280 nan 0.000 0.495 70 L N -0.806 120.540 121.223 0.205 0.000 2.005 70 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 70 L C 2.636 179.546 176.870 0.067 0.000 1.072 70 L CA 0.966 55.889 54.840 0.139 0.000 0.744 70 L CB -0.671 41.470 42.059 0.137 0.000 0.895 70 L HN 0.171 nan 8.230 nan 0.000 0.433 71 V N 0.506 120.463 119.914 0.071 0.000 2.324 71 V HA -0.313 3.806 4.120 -0.002 0.000 0.250 71 V C 2.527 178.638 176.094 0.028 0.000 1.060 71 V CA 1.860 64.197 62.300 0.062 0.000 1.042 71 V CB -0.405 31.459 31.823 0.067 0.000 0.650 71 V HN 0.328 nan 8.190 nan 0.000 0.450 72 L N -0.729 120.492 121.223 -0.004 0.000 1.994 72 L HA -0.246 4.093 4.340 -0.002 0.000 0.208 72 L C 2.658 179.498 176.870 -0.051 0.000 1.071 72 L CA 1.753 56.569 54.840 -0.039 0.000 0.745 72 L CB -0.645 41.359 42.059 -0.090 0.000 0.892 72 L HN 0.350 nan 8.230 nan 0.000 0.431 73 Q N -0.404 119.350 119.800 -0.076 0.000 2.368 73 Q HA -0.154 4.185 4.340 -0.002 0.000 0.210 73 Q C 2.159 178.153 176.000 -0.011 0.000 0.982 73 Q CA 1.120 56.889 55.803 -0.057 0.000 0.884 73 Q CB -0.310 28.396 28.738 -0.053 0.000 0.933 73 Q HN 0.656 nan 8.270 nan 0.000 0.460 74 G N 1.057 109.861 108.800 0.007 0.000 2.394 74 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.215 74 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.215 74 G C 1.386 176.294 174.900 0.014 0.000 1.165 74 G CA 0.192 45.305 45.100 0.022 0.000 0.784 74 G HN 0.209 nan 8.290 nan 0.000 0.535 75 L N 0.169 121.398 121.223 0.009 0.000 2.362 75 L HA 0.040 4.380 4.340 -0.002 0.000 0.219 75 L C 1.437 178.307 176.870 0.000 0.000 1.134 75 L CA 0.394 55.238 54.840 0.008 0.000 0.807 75 L CB -0.282 41.781 42.059 0.007 0.000 0.927 75 L HN 0.248 nan 8.230 nan 0.000 0.447 76 Q N 1.581 121.377 119.800 -0.008 0.000 3.026 76 Q HA 0.145 4.485 4.340 -0.002 0.000 0.258 76 Q C -0.232 175.766 176.000 -0.003 0.000 1.388 76 Q CA -0.143 55.654 55.803 -0.011 0.000 1.000 76 Q CB 0.129 28.852 28.738 -0.025 0.000 1.634 76 Q HN 0.398 nan 8.270 nan 0.000 0.571 77 S N -1.206 114.495 115.700 0.002 0.000 2.537 77 S HA 0.410 4.879 4.470 -0.002 0.000 0.271 77 S C -2.609 171.995 174.600 0.006 0.000 1.148 77 S CA -1.342 56.861 58.200 0.004 0.000 0.868 77 S CB 1.817 65.021 63.200 0.007 0.000 1.115 77 S HN -0.006 nan 8.310 nan 0.000 0.461 78 P HA -0.068 nan 4.420 nan 0.000 0.217 78 P C 1.670 178.976 177.300 0.009 0.000 1.150 78 P CA 1.963 65.067 63.100 0.007 0.000 0.832 78 P CB -0.409 31.294 31.700 0.007 0.000 0.787 79 T N -2.536 112.022 114.554 0.008 0.000 2.699 79 T HA -0.214 4.135 4.350 -0.002 0.000 0.268 79 T C 1.211 175.918 174.700 0.011 0.000 1.036 79 T CA 0.721 62.826 62.100 0.008 0.000 1.147 79 T CB -1.766 67.106 68.868 0.007 0.000 0.862 79 T HN 0.140 nan 8.240 nan 0.000 0.446 80 C N 4.722 124.029 119.300 0.012 0.000 2.667 80 C HA 0.257 4.716 4.460 -0.002 0.000 0.385 80 C C 1.445 176.445 174.990 0.016 0.000 1.299 80 C CA -0.964 58.063 59.018 0.015 0.000 1.554 80 C CB -1.408 26.341 27.740 0.014 0.000 2.275 80 C HN 0.661 nan 8.230 nan 0.000 0.588 81 K N 6.059 126.471 120.400 0.018 0.000 2.699 81 K HA 0.263 4.582 4.320 -0.002 0.000 0.210 81 K C 0.437 177.051 176.600 0.023 0.000 1.076 81 K CA -0.476 55.823 56.287 0.020 0.000 1.109 81 K CB 0.173 32.684 32.500 0.019 0.000 0.862 81 K HN 0.759 nan 8.250 nan 0.000 0.470 82 I N 1.349 121.933 120.570 0.024 0.000 3.094 82 I HA -0.219 3.950 4.170 -0.002 0.000 0.291 82 I C 0.400 176.533 176.117 0.028 0.000 1.250 82 I CA 0.888 62.203 61.300 0.026 0.000 1.401 82 I CB 0.780 38.795 38.000 0.026 0.000 1.343 82 I HN 0.522 nan 8.210 nan 0.000 0.599 83 Q N 4.396 124.213 119.800 0.029 0.000 2.171 83 Q HA 0.267 4.606 4.340 -0.002 0.000 0.250 83 Q C -0.772 175.251 176.000 0.038 0.000 0.791 83 Q CA -0.013 55.810 55.803 0.033 0.000 0.950 83 Q CB 0.955 29.710 28.738 0.029 0.000 1.151 83 Q HN 0.538 nan 8.270 nan 0.000 0.480 84 K N 0.986 121.407 120.400 0.036 0.000 2.482 84 K HA 0.553 4.872 4.320 -0.002 0.000 0.251 84 K C -1.746 174.876 176.600 0.038 0.000 0.936 84 K CA -0.719 55.596 56.287 0.046 0.000 0.791 84 K CB 2.743 35.262 32.500 0.031 0.000 1.213 84 K HN -0.145 nan 8.250 nan 0.000 0.428 85 L N 1.039 122.298 121.223 0.059 0.000 2.464 85 L HA 0.507 4.846 4.340 -0.002 0.000 0.266 85 L C -1.355 175.554 176.870 0.066 0.000 0.965 85 L CA -0.093 54.774 54.840 0.045 0.000 0.833 85 L CB 2.253 44.337 42.059 0.042 0.000 1.296 85 L HN 0.645 nan 8.230 nan 0.000 0.405 86 S N 4.705 120.413 115.700 0.015 0.000 2.526 86 S HA 0.827 5.296 4.470 -0.002 0.000 0.293 86 S C -0.779 173.828 174.600 0.011 0.000 1.092 86 S CA -0.430 57.772 58.200 0.004 0.000 0.980 86 S CB 1.057 64.172 63.200 -0.141 0.000 1.048 86 S HN 0.662 nan 8.310 nan 0.000 0.483 87 L N 3.442 124.685 121.223 0.034 0.000 2.928 87 L HA 0.355 4.694 4.340 -0.002 0.000 0.318 87 L C -0.007 176.880 176.870 0.028 0.000 1.305 87 L CA -0.264 54.590 54.840 0.024 0.000 0.756 87 L CB 0.852 42.929 42.059 0.030 0.000 1.155 87 L HN 0.609 nan 8.230 nan 0.000 0.561 88 Q N 1.113 120.928 119.800 0.024 0.000 2.330 88 Q HA 0.031 4.370 4.340 -0.002 0.000 0.279 88 Q C 0.908 176.911 176.000 0.004 0.000 1.024 88 Q CA 0.513 56.331 55.803 0.026 0.000 0.900 88 Q CB 0.358 29.103 28.738 0.012 0.000 1.221 88 Q HN 0.293 nan 8.270 nan 0.000 0.396 89 N N 1.931 120.634 118.700 0.004 0.000 2.710 89 N HA -0.221 4.518 4.740 -0.002 0.000 0.249 89 N C -0.962 174.541 175.510 -0.011 0.000 1.059 89 N CA 0.618 53.661 53.050 -0.011 0.000 0.720 89 N CB -1.275 37.194 38.487 -0.030 0.000 0.983 89 N HN 0.594 nan 8.380 nan 0.000 0.544 90 C N 0.001 119.301 119.300 -0.000 0.000 2.614 90 C HA 0.266 4.725 4.460 -0.002 0.000 0.299 90 C C 1.340 176.331 174.990 0.002 0.000 1.293 90 C CA 0.242 59.259 59.018 -0.001 0.000 1.713 90 C CB -1.578 26.166 27.740 0.006 0.000 1.890 90 C HN 0.583 nan 8.230 nan 0.000 0.602 91 S N 0.441 116.142 115.700 0.002 0.000 3.641 91 S HA -0.223 4.246 4.470 -0.002 0.000 0.346 91 S C -0.220 174.388 174.600 0.013 0.000 1.074 91 S CA 0.271 58.474 58.200 0.005 0.000 1.026 91 S CB -1.251 61.948 63.200 -0.001 0.000 0.908 91 S HN 0.661 nan 8.310 nan 0.000 0.479 92 L N 2.507 123.741 121.223 0.018 0.000 2.278 92 L HA 0.526 4.865 4.340 -0.002 0.000 0.287 92 L C 0.545 177.430 176.870 0.024 0.000 1.072 92 L CA 0.631 55.485 54.840 0.025 0.000 0.819 92 L CB 0.806 42.882 42.059 0.028 0.000 1.176 92 L HN 0.169 nan 8.230 nan 0.000 0.435 93 T N 3.476 118.044 114.554 0.024 0.000 2.897 93 T HA 0.194 4.543 4.350 -0.002 0.000 0.278 93 T C 0.982 175.696 174.700 0.023 0.000 0.981 93 T CA -0.184 61.929 62.100 0.022 0.000 0.973 93 T CB 1.025 69.903 68.868 0.018 0.000 1.092 93 T HN 0.675 nan 8.240 nan 0.000 0.543 94 E N 0.219 120.431 120.200 0.020 0.000 2.510 94 E HA -0.079 4.270 4.350 -0.002 0.000 0.202 94 E C 1.401 178.013 176.600 0.021 0.000 1.072 94 E CA 0.767 57.179 56.400 0.019 0.000 0.883 94 E CB -0.320 29.389 29.700 0.015 0.000 0.818 94 E HN 0.585 nan 8.360 nan 0.000 0.548 95 A N 1.374 124.208 122.820 0.023 0.000 1.862 95 A HA 0.228 4.548 4.320 -0.002 0.000 0.211 95 A C 2.460 180.068 177.584 0.040 0.000 1.220 95 A CA 0.871 52.923 52.037 0.025 0.000 0.616 95 A CB -0.974 18.037 19.000 0.019 0.000 0.878 95 A HN 0.375 nan 8.150 nan 0.000 0.453 96 G N -0.976 107.852 108.800 0.046 0.000 2.498 96 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.219 96 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.219 96 G C 1.218 176.157 174.900 0.065 0.000 1.119 96 G CA 1.190 46.333 45.100 0.073 0.000 0.766 96 G HN 0.499 nan 8.290 nan 0.000 0.552 97 C N 1.168 120.494 119.300 0.043 0.000 2.460 97 C HA 0.130 4.589 4.460 -0.002 0.000 0.291 97 C C 2.939 177.947 174.990 0.030 0.000 1.493 97 C CA -0.035 59.001 59.018 0.030 0.000 1.748 97 C CB -1.248 26.505 27.740 0.022 0.000 1.656 97 C HN 0.509 nan 8.230 nan 0.000 0.576 98 G N 1.065 109.892 108.800 0.046 0.000 2.450 98 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.220 98 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.220 98 G C 1.461 176.381 174.900 0.034 0.000 1.130 98 G CA 1.574 46.702 45.100 0.046 0.000 0.760 98 G HN 0.544 nan 8.290 nan 0.000 0.557 99 V N -0.769 119.157 119.914 0.021 0.000 3.541 99 V HA 0.240 4.359 4.120 -0.002 0.000 0.267 99 V C 2.515 178.589 176.094 -0.033 0.000 1.213 99 V CA 0.171 62.452 62.300 -0.032 0.000 1.149 99 V CB -0.401 31.340 31.823 -0.137 0.000 0.822 99 V HN 0.296 nan 8.190 nan 0.000 0.462 100 L N 0.196 121.410 121.223 -0.015 0.000 2.043 100 L HA -0.112 4.227 4.340 -0.002 0.000 0.212 100 L C 0.205 177.064 176.870 -0.019 0.000 1.075 100 L CA 2.011 56.842 54.840 -0.015 0.000 0.752 100 L CB -2.149 39.907 42.059 -0.005 0.000 0.891 100 L HN 0.370 nan 8.230 nan 0.000 0.432 101 P HA -0.093 nan 4.420 nan 0.000 0.214 101 P C 1.865 179.152 177.300 -0.023 0.000 1.162 101 P CA 1.391 64.480 63.100 -0.018 0.000 0.879 101 P CB 0.086 31.779 31.700 -0.012 0.000 0.786 102 S N -0.937 114.750 115.700 -0.022 0.000 2.370 102 S HA -0.145 4.324 4.470 -0.002 0.000 0.226 102 S C 1.910 176.492 174.600 -0.029 0.000 1.033 102 S CA 1.972 60.157 58.200 -0.024 0.000 1.011 102 S CB -1.519 61.664 63.200 -0.027 0.000 0.852 102 S HN 0.284 nan 8.310 nan 0.000 0.457 103 T N 2.851 117.384 114.554 -0.035 0.000 2.737 103 T HA 0.083 4.432 4.350 -0.002 0.000 0.265 103 T C 1.703 176.386 174.700 -0.028 0.000 1.038 103 T CA 0.877 62.956 62.100 -0.034 0.000 1.144 103 T CB -0.381 68.464 68.868 -0.038 0.000 0.866 103 T HN 0.259 nan 8.240 nan 0.000 0.434 104 L N 0.855 122.060 121.223 -0.031 0.000 2.362 104 L HA 0.024 4.364 4.340 -0.002 0.000 0.219 104 L C 2.771 179.610 176.870 -0.052 0.000 1.134 104 L CA 0.822 55.638 54.840 -0.039 0.000 0.807 104 L CB -0.531 41.502 42.059 -0.043 0.000 0.927 104 L HN 0.246 nan 8.230 nan 0.000 0.447 105 R N 0.862 121.336 120.500 -0.044 0.000 2.070 105 R HA -0.164 4.175 4.340 -0.002 0.000 0.233 105 R C 2.472 178.753 176.300 -0.033 0.000 1.137 105 R CA 2.025 58.099 56.100 -0.043 0.000 0.945 105 R CB -0.198 30.084 30.300 -0.030 0.000 0.845 105 R HN 0.363 nan 8.270 nan 0.000 0.430 106 S N 0.536 116.223 115.700 -0.022 0.000 2.453 106 S HA 0.017 4.486 4.470 -0.002 0.000 0.231 106 S C 1.170 175.767 174.600 -0.004 0.000 1.005 106 S CA 0.384 58.577 58.200 -0.011 0.000 0.949 106 S CB -0.053 63.141 63.200 -0.010 0.000 0.774 106 S HN 0.314 nan 8.310 nan 0.000 0.510 107 L N 2.755 123.972 121.223 -0.009 0.000 2.657 107 L HA 0.346 4.685 4.340 -0.002 0.000 0.239 107 L C -1.952 174.923 176.870 0.009 0.000 1.215 107 L CA -1.519 53.322 54.840 0.003 0.000 1.161 107 L CB 0.253 42.313 42.059 0.002 0.000 1.436 107 L HN 0.093 nan 8.230 nan 0.000 0.414 108 P HA -0.011 nan 4.420 nan 0.000 0.252 108 P C 0.859 178.234 177.300 0.125 0.000 1.265 108 P CA 0.537 63.689 63.100 0.086 0.000 0.775 108 P CB 0.138 31.921 31.700 0.137 0.000 1.128 109 T N -1.933 112.662 114.554 0.068 0.000 3.039 109 T HA 0.074 4.423 4.350 -0.002 0.000 0.250 109 T C 0.858 175.589 174.700 0.051 0.000 1.052 109 T CA -0.322 61.812 62.100 0.057 0.000 1.125 109 T CB -0.554 68.337 68.868 0.038 0.000 0.908 109 T HN -0.015 nan 8.240 nan 0.000 0.473 110 L N 2.515 123.763 121.223 0.042 0.000 2.578 110 L HA 0.130 4.469 4.340 -0.002 0.000 0.279 110 L C 1.148 178.045 176.870 0.045 0.000 1.227 110 L CA 0.553 55.415 54.840 0.036 0.000 0.900 110 L CB 0.361 42.434 42.059 0.023 0.000 1.144 110 L HN 0.039 nan 8.230 nan 0.000 0.496 111 R N 2.123 122.649 120.500 0.044 0.000 2.507 111 R HA 0.236 4.575 4.340 -0.002 0.000 0.230 111 R C -0.309 176.014 176.300 0.037 0.000 0.897 111 R CA -0.131 55.995 56.100 0.043 0.000 1.006 111 R CB 0.728 31.052 30.300 0.040 0.000 1.341 111 R HN 0.658 nan 8.270 nan 0.000 0.604 112 E N 1.107 121.338 120.200 0.052 0.000 2.272 112 E HA 0.421 4.770 4.350 -0.002 0.000 0.269 112 E C -1.926 174.736 176.600 0.103 0.000 0.877 112 E CA -0.732 55.712 56.400 0.073 0.000 0.755 112 E CB 1.774 31.552 29.700 0.129 0.000 1.192 112 E HN -0.118 nan 8.360 nan 0.000 0.422 113 L N 4.102 125.359 121.223 0.057 0.000 2.470 113 L HA 0.462 4.801 4.340 -0.002 0.000 0.268 113 L C -2.089 174.785 176.870 0.006 0.000 0.964 113 L CA -0.331 54.561 54.840 0.086 0.000 0.839 113 L CB 1.713 43.785 42.059 0.023 0.000 1.276 113 L HN 0.653 nan 8.230 nan 0.000 0.403 114 H N 5.776 124.847 119.070 0.002 0.000 2.646 114 H HA 0.579 5.134 4.556 -0.002 0.000 0.328 114 H C -0.049 175.284 175.328 0.007 0.000 0.998 114 H CA -0.363 55.688 56.048 0.004 0.000 1.225 114 H CB 1.681 31.443 29.762 0.000 0.000 1.457 114 H HN 0.594 nan 8.280 nan 0.000 0.505 115 L N 1.276 122.552 121.223 0.088 0.000 3.016 115 L HA 0.230 4.569 4.340 -0.002 0.000 0.267 115 L C 0.292 177.199 176.870 0.063 0.000 1.182 115 L CA 0.003 54.881 54.840 0.063 0.000 0.997 115 L CB 0.528 42.608 42.059 0.036 0.000 1.354 115 L HN 0.403 nan 8.230 nan 0.000 0.569 116 S N 0.126 115.873 115.700 0.079 0.000 2.560 116 S HA -0.057 4.412 4.470 -0.002 0.000 0.276 116 S C 0.484 175.132 174.600 0.079 0.000 1.350 116 S CA 0.213 58.465 58.200 0.088 0.000 1.024 116 S CB 0.248 63.513 63.200 0.108 0.000 0.864 116 S HN 0.456 nan 8.310 nan 0.000 0.536 117 D N 0.466 120.930 120.400 0.106 0.000 2.837 117 D HA -0.140 4.499 4.640 -0.002 0.000 0.230 117 D C -0.812 175.516 176.300 0.045 0.000 1.152 117 D CA 0.751 54.791 54.000 0.068 0.000 0.736 117 D CB -0.915 39.880 40.800 -0.008 0.000 1.084 117 D HN 0.334 nan 8.370 nan 0.000 0.429 118 N N -0.007 118.728 118.700 0.057 0.000 2.296 118 N HA 0.256 4.995 4.740 -0.002 0.000 0.294 118 N C -2.553 172.985 175.510 0.046 0.000 1.033 118 N CA -1.420 51.654 53.050 0.041 0.000 0.839 118 N CB 1.922 40.431 38.487 0.036 0.000 1.395 118 N HN -0.139 nan 8.380 nan 0.000 0.479 119 P HA 0.096 nan 4.420 nan 0.000 0.232 119 P C 0.931 178.248 177.300 0.030 0.000 1.738 119 P CA 0.014 63.136 63.100 0.037 0.000 0.948 119 P CB -0.155 31.563 31.700 0.031 0.000 1.943 120 L N -0.426 120.815 121.223 0.030 0.000 2.131 120 L HA -0.041 4.298 4.340 -0.002 0.000 0.210 120 L C 1.515 178.396 176.870 0.019 0.000 1.092 120 L CA 1.196 56.050 54.840 0.023 0.000 0.759 120 L CB -1.431 40.642 42.059 0.022 0.000 0.903 120 L HN 0.324 nan 8.230 nan 0.000 0.435 121 G N 0.314 109.126 108.800 0.020 0.000 2.877 121 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.279 121 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.279 121 G C 0.123 175.029 174.900 0.010 0.000 1.431 121 G CA -0.025 45.084 45.100 0.015 0.000 0.883 121 G HN 0.291 nan 8.290 nan 0.000 0.547 122 D N 0.205 120.608 120.400 0.006 0.000 2.219 122 D HA -0.031 4.608 4.640 -0.002 0.000 0.205 122 D C 2.679 178.981 176.300 0.004 0.000 0.970 122 D CA 1.554 55.556 54.000 0.003 0.000 0.851 122 D CB -0.251 40.549 40.800 0.000 0.000 0.943 122 D HN 0.784 nan 8.370 nan 0.000 0.488 123 A N 1.251 124.074 122.820 0.006 0.000 1.972 123 A HA -0.040 4.279 4.320 -0.002 0.000 0.219 123 A C 2.384 179.973 177.584 0.008 0.000 1.169 123 A CA 1.907 53.948 52.037 0.007 0.000 0.635 123 A CB -0.863 18.142 19.000 0.008 0.000 0.810 123 A HN 0.312 nan 8.150 nan 0.000 0.446 124 G N -0.476 108.330 108.800 0.010 0.000 2.396 124 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.214 124 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.214 124 G C 1.448 176.353 174.900 0.008 0.000 1.166 124 G CA 0.944 46.051 45.100 0.012 0.000 0.793 124 G HN 0.478 nan 8.290 nan 0.000 0.533 125 L N 0.797 122.023 121.223 0.006 0.000 2.083 125 L HA 0.073 4.412 4.340 -0.002 0.000 0.209 125 L C 2.675 179.544 176.870 -0.001 0.000 1.083 125 L CA 1.879 56.719 54.840 0.001 0.000 0.752 125 L CB -0.482 41.577 42.059 -0.001 0.000 0.899 125 L HN 0.165 nan 8.230 nan 0.000 0.433 126 R N 0.108 120.608 120.500 -0.000 0.000 2.097 126 R HA -0.163 4.176 4.340 -0.002 0.000 0.236 126 R C 2.145 178.444 176.300 -0.002 0.000 1.135 126 R CA 2.358 58.457 56.100 -0.001 0.000 0.934 126 R CB -1.163 29.137 30.300 0.000 0.000 0.846 126 R HN 0.515 nan 8.270 nan 0.000 0.431 127 L N 0.330 121.553 121.223 0.001 0.000 2.131 127 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 127 L C 2.361 179.229 176.870 -0.003 0.000 1.092 127 L CA 0.782 55.623 54.840 0.001 0.000 0.759 127 L CB -0.674 41.389 42.059 0.006 0.000 0.903 127 L HN 0.211 nan 8.230 nan 0.000 0.435 128 L N -0.175 121.046 121.223 -0.003 0.000 2.083 128 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 128 L C 2.406 179.269 176.870 -0.012 0.000 1.083 128 L CA 1.739 56.575 54.840 -0.006 0.000 0.752 128 L CB -0.472 41.584 42.059 -0.004 0.000 0.899 128 L HN 0.256 nan 8.230 nan 0.000 0.433 129 C N -0.450 118.843 119.300 -0.011 0.000 2.448 129 C HA -0.039 4.420 4.460 -0.002 0.000 0.280 129 C C 2.442 177.422 174.990 -0.016 0.000 1.398 129 C CA 0.385 59.395 59.018 -0.014 0.000 1.774 129 C CB -1.094 26.639 27.740 -0.012 0.000 1.888 129 C HN 0.566 nan 8.230 nan 0.000 0.519 130 E N 0.675 120.867 120.200 -0.014 0.000 2.268 130 E HA -0.058 4.291 4.350 -0.002 0.000 0.195 130 E C 2.279 178.866 176.600 -0.022 0.000 0.995 130 E CA 1.107 57.498 56.400 -0.015 0.000 0.836 130 E CB -0.127 29.567 29.700 -0.010 0.000 0.763 130 E HN 0.765 nan 8.360 nan 0.000 0.491 131 G N 0.666 109.451 108.800 -0.025 0.000 2.437 131 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.212 131 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.212 131 G C 1.474 176.346 174.900 -0.047 0.000 1.174 131 G CA -0.124 44.955 45.100 -0.035 0.000 0.811 131 G HN 0.077 nan 8.290 nan 0.000 0.537 132 L N 0.250 121.450 121.223 -0.039 0.000 2.263 132 L HA -0.065 4.274 4.340 -0.002 0.000 0.216 132 L C 2.689 179.532 176.870 -0.045 0.000 1.111 132 L CA 0.482 55.297 54.840 -0.042 0.000 0.773 132 L CB -0.367 41.675 42.059 -0.028 0.000 0.906 132 L HN 0.210 nan 8.230 nan 0.000 0.439 133 L N -1.472 119.728 121.223 -0.039 0.000 2.102 133 L HA -0.013 4.326 4.340 -0.002 0.000 0.202 133 L C 1.122 177.966 176.870 -0.044 0.000 1.076 133 L CA 0.112 54.933 54.840 -0.033 0.000 0.761 133 L CB -0.370 41.676 42.059 -0.022 0.000 0.921 133 L HN 0.161 nan 8.230 nan 0.000 0.444 134 D N 1.614 121.981 120.400 -0.054 0.000 2.703 134 D HA -0.079 4.560 4.640 -0.002 0.000 0.225 134 D C -1.599 174.644 176.300 -0.094 0.000 1.119 134 D CA -0.526 53.437 54.000 -0.062 0.000 0.845 134 D CB 1.146 41.905 40.800 -0.068 0.000 1.182 134 D HN 0.071 nan 8.370 nan 0.000 0.493 135 P HA -0.048 nan 4.420 nan 0.000 0.252 135 P C 0.268 177.537 177.300 -0.052 0.000 1.265 135 P CA 0.644 63.737 63.100 -0.012 0.000 0.775 135 P CB 0.336 32.059 31.700 0.040 0.000 1.128 136 Q N -1.257 118.428 119.800 -0.190 0.000 2.194 136 Q HA 0.140 4.479 4.340 -0.002 0.000 0.214 136 Q C 0.249 175.969 176.000 -0.466 0.000 0.838 136 Q CA -0.013 55.661 55.803 -0.216 0.000 0.972 136 Q CB 0.599 29.295 28.738 -0.070 0.000 1.131 136 Q HN 0.209 nan 8.270 nan 0.000 0.498 137 C N 0.527 119.434 119.300 -0.656 0.000 2.369 137 C HA 0.505 4.964 4.460 -0.002 0.000 0.322 137 C C -0.226 174.386 174.990 -0.631 0.000 1.258 137 C CA -0.292 58.434 59.018 -0.486 0.000 1.487 137 C CB -0.036 27.572 27.740 -0.220 0.000 2.165 137 C HN 0.518 nan 8.230 nan 0.000 0.483 138 H N 4.326 123.395 119.070 -0.002 0.000 2.790 138 H HA 0.329 4.884 4.556 -0.002 0.000 0.232 138 H C -0.133 175.192 175.328 -0.004 0.000 1.313 138 H CA -0.702 55.344 56.048 -0.003 0.000 1.011 138 H CB 0.021 29.782 29.762 -0.002 0.000 2.105 138 H HN 0.516 nan 8.280 nan 0.000 0.580 139 L N 1.592 122.845 121.223 0.050 0.000 2.529 139 L HA -0.082 4.257 4.340 -0.002 0.000 0.287 139 L C 1.075 177.962 176.870 0.027 0.000 1.241 139 L CA 1.149 56.006 54.840 0.029 0.000 0.857 139 L CB 0.640 42.699 42.059 -0.001 0.000 1.113 139 L HN 0.497 nan 8.230 nan 0.000 0.504 140 E N 1.850 122.060 120.200 0.017 0.000 2.391 140 E HA 0.136 4.485 4.350 -0.002 0.000 0.206 140 E C -0.316 176.275 176.600 -0.014 0.000 0.851 140 E CA 0.146 56.550 56.400 0.007 0.000 1.059 140 E CB 0.592 30.299 29.700 0.012 0.000 1.065 140 E HN 0.463 nan 8.360 nan 0.000 0.512 141 K N 1.375 121.759 120.400 -0.027 0.000 2.507 141 K HA 0.417 4.736 4.320 -0.002 0.000 0.252 141 K C -1.530 175.000 176.600 -0.115 0.000 0.943 141 K CA -0.597 55.651 56.287 -0.065 0.000 0.808 141 K CB 2.501 34.969 32.500 -0.052 0.000 1.142 141 K HN -0.127 nan 8.250 nan 0.000 0.426 142 L N 2.370 123.518 121.223 -0.125 0.000 2.356 142 L HA 0.350 4.689 4.340 -0.002 0.000 0.277 142 L C -1.350 175.417 176.870 -0.172 0.000 0.996 142 L CA -0.023 54.733 54.840 -0.139 0.000 0.822 142 L CB 1.700 43.712 42.059 -0.077 0.000 1.256 142 L HN 0.552 nan 8.230 nan 0.000 0.413 143 Q N 6.336 125.997 119.800 -0.231 0.000 2.327 143 Q HA 0.483 4.822 4.340 -0.002 0.000 0.270 143 Q C -0.974 174.982 176.000 -0.074 0.000 1.022 143 Q CA -0.371 55.326 55.803 -0.177 0.000 0.773 143 Q CB 2.291 30.855 28.738 -0.290 0.000 1.251 143 Q HN 0.706 nan 8.270 nan 0.000 0.457 144 L N 2.121 123.324 121.223 -0.032 0.000 3.083 144 L HA 0.305 4.644 4.340 -0.002 0.000 0.286 144 L C 0.087 176.971 176.870 0.023 0.000 1.307 144 L CA -0.101 54.740 54.840 0.001 0.000 0.897 144 L CB 0.780 42.834 42.059 -0.008 0.000 1.306 144 L HN 0.564 nan 8.230 nan 0.000 0.569 145 E N -0.108 120.123 120.200 0.050 0.000 2.373 145 E HA 0.047 4.396 4.350 -0.002 0.000 0.263 145 E C -0.403 176.301 176.600 0.174 0.000 1.073 145 E CA -0.433 56.017 56.400 0.084 0.000 0.894 145 E CB 0.433 30.208 29.700 0.125 0.000 1.008 145 E HN 0.197 nan 8.360 nan 0.000 0.420 146 Y N 1.117 121.429 120.300 0.020 0.000 3.001 146 Y HA -0.294 4.255 4.550 -0.001 0.000 0.207 146 Y C 0.465 176.374 175.900 0.014 0.000 1.231 146 Y CA 0.227 58.339 58.100 0.019 0.000 1.024 146 Y CB -1.533 36.940 38.460 0.022 0.000 1.267 146 Y HN 0.476 nan 8.280 nan 0.000 0.501 147 C N -0.091 119.274 119.300 0.107 0.000 2.974 147 C HA 0.219 4.678 4.460 -0.002 0.000 0.282 147 C C 1.357 176.377 174.990 0.051 0.000 1.292 147 C CA 0.092 59.154 59.018 0.073 0.000 1.710 147 C CB -0.545 27.223 27.740 0.047 0.000 2.036 147 C HN 0.726 nan 8.230 nan 0.000 0.629 148 R N -0.147 120.381 120.500 0.048 0.000 3.531 148 R HA -0.159 4.180 4.340 -0.002 0.000 0.280 148 R C -0.684 175.624 176.300 0.014 0.000 1.130 148 R CA 0.465 56.584 56.100 0.031 0.000 0.757 148 R CB -1.956 28.367 30.300 0.039 0.000 1.218 148 R HN 0.524 nan 8.270 nan 0.000 0.454 149 L N 1.361 122.586 121.223 0.004 0.000 2.260 149 L HA 0.225 4.564 4.340 -0.002 0.000 0.289 149 L C 1.564 178.427 176.870 -0.012 0.000 1.057 149 L CA -0.224 54.614 54.840 -0.003 0.000 0.811 149 L CB 1.272 43.326 42.059 -0.007 0.000 1.184 149 L HN 0.186 nan 8.230 nan 0.000 0.429 150 T N -0.407 114.142 114.554 -0.009 0.000 2.891 150 T HA 0.367 4.716 4.350 -0.002 0.000 0.294 150 T C 1.263 175.954 174.700 -0.014 0.000 1.065 150 T CA -0.007 62.086 62.100 -0.013 0.000 0.936 150 T CB 1.204 70.067 68.868 -0.009 0.000 1.415 150 T HN 0.528 nan 8.240 nan 0.000 0.572 151 A N -0.224 122.587 122.820 -0.015 0.000 2.121 151 A HA 0.315 4.634 4.320 -0.002 0.000 0.218 151 A C 2.524 180.100 177.584 -0.012 0.000 1.154 151 A CA 1.384 53.412 52.037 -0.016 0.000 0.679 151 A CB -1.552 17.438 19.000 -0.016 0.000 0.795 151 A HN 1.136 nan 8.150 nan 0.000 0.458 152 A N -0.361 122.453 122.820 -0.010 0.000 1.940 152 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 152 A C 2.314 179.894 177.584 -0.008 0.000 1.176 152 A CA 1.923 53.955 52.037 -0.008 0.000 0.631 152 A CB -0.758 18.239 19.000 -0.005 0.000 0.814 152 A HN 0.424 nan 8.150 nan 0.000 0.446 153 S N -1.113 114.582 115.700 -0.008 0.000 2.507 153 S HA -0.141 4.328 4.470 -0.002 0.000 0.235 153 S C 1.714 176.307 174.600 -0.011 0.000 0.988 153 S CA 1.034 59.228 58.200 -0.009 0.000 0.944 153 S CB -0.688 62.507 63.200 -0.008 0.000 0.762 153 S HN 0.743 nan 8.310 nan 0.000 0.526 154 C N 1.022 120.314 119.300 -0.012 0.000 2.446 154 C HA 0.003 4.462 4.460 -0.002 0.000 0.277 154 C C 2.695 177.677 174.990 -0.012 0.000 1.275 154 C CA 0.539 59.548 59.018 -0.014 0.000 1.727 154 C CB -1.033 26.698 27.740 -0.015 0.000 2.010 154 C HN 0.594 nan 8.230 nan 0.000 0.486 155 E N 1.816 122.010 120.200 -0.010 0.000 2.051 155 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 155 E C -0.393 176.202 176.600 -0.009 0.000 0.991 155 E CA 1.832 58.226 56.400 -0.009 0.000 0.799 155 E CB -1.041 28.654 29.700 -0.008 0.000 0.748 155 E HN 0.432 nan 8.360 nan 0.000 0.449 156 P HA -0.116 nan 4.420 nan 0.000 0.223 156 P C 1.317 178.611 177.300 -0.010 0.000 1.151 156 P CA 1.017 64.112 63.100 -0.008 0.000 0.787 156 P CB 0.129 31.825 31.700 -0.007 0.000 0.788 157 L N -0.644 120.573 121.223 -0.011 0.000 2.168 157 L HA 0.067 4.406 4.340 -0.002 0.000 0.203 157 L C 2.726 179.589 176.870 -0.012 0.000 1.078 157 L CA 1.058 55.890 54.840 -0.013 0.000 0.780 157 L CB -0.911 41.139 42.059 -0.015 0.000 0.939 157 L HN -0.113 nan 8.230 nan 0.000 0.451 158 A N -0.536 122.277 122.820 -0.012 0.000 1.948 158 A HA -0.234 4.085 4.320 -0.002 0.000 0.220 158 A C 2.441 180.019 177.584 -0.009 0.000 1.177 158 A CA 2.301 54.332 52.037 -0.011 0.000 0.636 158 A CB -0.621 18.372 19.000 -0.010 0.000 0.815 158 A HN 0.412 nan 8.150 nan 0.000 0.449 159 S N -0.561 115.134 115.700 -0.009 0.000 2.355 159 S HA -0.122 4.347 4.470 -0.002 0.000 0.222 159 S C 1.884 176.480 174.600 -0.008 0.000 1.031 159 S CA 1.387 59.583 58.200 -0.008 0.000 0.993 159 S CB -0.509 62.686 63.200 -0.007 0.000 0.859 159 S HN 0.365 nan 8.310 nan 0.000 0.453 160 V N 1.961 121.869 119.914 -0.010 0.000 2.392 160 V HA -0.170 3.949 4.120 -0.002 0.000 0.249 160 V C 2.140 178.229 176.094 -0.008 0.000 1.059 160 V CA 1.465 63.759 62.300 -0.010 0.000 1.051 160 V CB -0.722 31.093 31.823 -0.013 0.000 0.658 160 V HN 0.350 nan 8.190 nan 0.000 0.455 161 L N -0.596 120.622 121.223 -0.008 0.000 2.005 161 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 161 L C 2.692 179.559 176.870 -0.004 0.000 1.072 161 L CA 1.638 56.474 54.840 -0.007 0.000 0.744 161 L CB -0.504 41.549 42.059 -0.009 0.000 0.895 161 L HN 0.149 nan 8.230 nan 0.000 0.433 162 R N -0.441 120.056 120.500 -0.004 0.000 2.249 162 R HA -0.112 4.227 4.340 -0.002 0.000 0.230 162 R C 1.933 178.234 176.300 0.000 0.000 1.121 162 R CA 1.019 57.117 56.100 -0.002 0.000 0.997 162 R CB -0.309 29.989 30.300 -0.003 0.000 0.867 162 R HN 0.378 nan 8.270 nan 0.000 0.465 163 A N -0.139 122.681 122.820 0.001 0.000 2.140 163 A HA 0.055 4.374 4.320 -0.002 0.000 0.209 163 A C 1.102 178.693 177.584 0.011 0.000 1.181 163 A CA 0.207 52.247 52.037 0.005 0.000 0.824 163 A CB 0.420 19.422 19.000 0.002 0.000 0.879 163 A HN 0.151 nan 8.150 nan 0.000 0.480 164 T N -0.165 114.395 114.554 0.010 0.000 2.902 164 T HA 0.483 4.832 4.350 -0.002 0.000 0.280 164 T C 0.788 175.498 174.700 0.017 0.000 0.992 164 T CA -0.135 61.977 62.100 0.019 0.000 1.015 164 T CB 0.484 69.360 68.868 0.014 0.000 1.044 164 T HN 0.494 nan 8.240 nan 0.000 0.520 165 R N 0.803 121.318 120.500 0.024 0.000 2.468 165 R HA 0.424 4.763 4.340 -0.002 0.000 0.352 165 R C 1.112 177.422 176.300 0.017 0.000 0.858 165 R CA 0.052 56.161 56.100 0.016 0.000 1.108 165 R CB -0.390 29.918 30.300 0.013 0.000 1.741 165 R HN 0.439 nan 8.270 nan 0.000 0.504 166 A N 1.647 124.484 122.820 0.029 0.000 1.887 166 A HA 0.217 4.536 4.320 -0.002 0.000 0.210 166 A C 0.840 178.434 177.584 0.018 0.000 1.221 166 A CA 0.095 52.151 52.037 0.032 0.000 0.635 166 A CB -0.068 18.974 19.000 0.070 0.000 0.881 166 A HN 0.137 nan 8.150 nan 0.000 0.456 167 L N 0.889 122.120 121.223 0.013 0.000 2.747 167 L HA -0.105 4.234 4.340 -0.002 0.000 0.286 167 L C 1.021 177.887 176.870 -0.006 0.000 1.216 167 L CA 1.066 55.905 54.840 -0.000 0.000 0.930 167 L CB 0.280 42.334 42.059 -0.007 0.000 1.216 167 L HN 0.375 nan 8.230 nan 0.000 0.486 168 K N 2.397 122.791 120.400 -0.010 0.000 2.399 168 K HA 0.235 4.554 4.320 -0.002 0.000 0.196 168 K C 0.030 176.617 176.600 -0.022 0.000 1.103 168 K CA 0.026 56.305 56.287 -0.013 0.000 0.986 168 K CB 0.691 33.186 32.500 -0.009 0.000 0.952 168 K HN 0.518 nan 8.250 nan 0.000 0.541 169 E N 1.378 121.560 120.200 -0.030 0.000 2.263 169 E HA 0.272 4.621 4.350 -0.002 0.000 0.268 169 E C -2.004 174.565 176.600 -0.052 0.000 0.884 169 E CA -0.653 55.722 56.400 -0.042 0.000 0.766 169 E CB 1.901 31.572 29.700 -0.048 0.000 1.196 169 E HN -0.104 nan 8.360 nan 0.000 0.416 170 L N 2.822 124.015 121.223 -0.049 0.000 2.410 170 L HA 0.561 4.900 4.340 -0.002 0.000 0.270 170 L C -1.418 175.422 176.870 -0.051 0.000 0.983 170 L CA -0.064 54.745 54.840 -0.051 0.000 0.822 170 L CB 2.307 44.343 42.059 -0.038 0.000 1.285 170 L HN 0.386 nan 8.230 nan 0.000 0.409 171 T N 4.702 119.222 114.554 -0.056 0.000 2.985 171 T HA 0.353 4.702 4.350 -0.002 0.000 0.315 171 T C 0.278 174.958 174.700 -0.034 0.000 1.001 171 T CA 0.014 62.088 62.100 -0.044 0.000 1.016 171 T CB 1.183 70.021 68.868 -0.050 0.000 0.993 171 T HN 0.594 nan 8.240 nan 0.000 0.454 172 V N 0.421 120.318 119.914 -0.029 0.000 3.427 172 V HA 0.353 4.472 4.120 -0.002 0.000 0.305 172 V C 0.729 176.803 176.094 -0.033 0.000 1.412 172 V CA -0.405 61.878 62.300 -0.028 0.000 1.086 172 V CB -0.217 31.588 31.823 -0.030 0.000 0.964 172 V HN 0.656 nan 8.190 nan 0.000 0.439 173 S N 2.899 118.583 115.700 -0.027 0.000 2.558 173 S HA 0.021 4.490 4.470 -0.002 0.000 0.297 173 S C 0.726 175.262 174.600 -0.107 0.000 1.283 173 S CA 1.090 59.266 58.200 -0.040 0.000 1.044 173 S CB -0.361 62.844 63.200 0.009 0.000 0.789 173 S HN 0.864 nan 8.310 nan 0.000 0.500 174 N N 1.470 120.060 118.700 -0.183 0.000 2.780 174 N HA -0.160 4.579 4.740 -0.002 0.000 0.247 174 N C -1.393 173.931 175.510 -0.311 0.000 1.076 174 N CA 0.428 53.244 53.050 -0.389 0.000 0.688 174 N CB -1.225 36.736 38.487 -0.878 0.000 0.957 174 N HN 0.596 nan 8.380 nan 0.000 0.551 175 N N 0.816 119.416 118.700 -0.166 0.000 2.371 175 N HA 0.083 4.822 4.740 -0.002 0.000 0.291 175 N C -1.255 174.206 175.510 -0.080 0.000 1.053 175 N CA -0.444 52.545 53.050 -0.101 0.000 0.870 175 N CB 1.488 39.938 38.487 -0.061 0.000 1.503 175 N HN 0.009 nan 8.380 nan 0.000 0.485 176 D N 2.500 122.862 120.400 -0.063 0.000 2.498 176 D HA 0.105 4.744 4.640 -0.002 0.000 0.229 176 D C 1.434 177.711 176.300 -0.038 0.000 1.188 176 D CA -0.186 53.784 54.000 -0.050 0.000 1.028 176 D CB 0.143 40.921 40.800 -0.037 0.000 1.087 176 D HN 0.598 nan 8.370 nan 0.000 0.510 177 I N -0.202 120.344 120.570 -0.041 0.000 3.265 177 I HA 0.325 4.494 4.170 -0.002 0.000 0.282 177 I C 1.192 177.290 176.117 -0.030 0.000 1.207 177 I CA 0.045 61.326 61.300 -0.033 0.000 1.449 177 I CB -0.045 37.935 38.000 -0.033 0.000 1.121 177 I HN 0.298 nan 8.210 nan 0.000 0.442 178 G N 2.019 110.798 108.800 -0.035 0.000 2.750 178 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.228 178 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.228 178 G C 0.407 175.288 174.900 -0.031 0.000 1.367 178 G CA 0.428 45.508 45.100 -0.033 0.000 0.871 178 G HN 0.523 nan 8.290 nan 0.000 0.560 179 E N -0.347 119.836 120.200 -0.029 0.000 2.107 179 E HA 0.043 4.392 4.350 -0.002 0.000 0.191 179 E C 2.846 179.432 176.600 -0.023 0.000 0.982 179 E CA 1.696 58.080 56.400 -0.027 0.000 0.809 179 E CB -0.307 29.378 29.700 -0.025 0.000 0.756 179 E HN 0.931 nan 8.360 nan 0.000 0.459 180 A N 0.840 123.648 122.820 -0.020 0.000 1.873 180 A HA -0.064 4.255 4.320 -0.002 0.000 0.215 180 A C 2.427 180.000 177.584 -0.018 0.000 1.186 180 A CA 1.680 53.707 52.037 -0.018 0.000 0.616 180 A CB -1.213 17.778 19.000 -0.015 0.000 0.823 180 A HN 0.435 nan 8.150 nan 0.000 0.442 181 G N -0.499 108.289 108.800 -0.019 0.000 2.421 181 G HA2 0.008 3.967 3.960 -0.002 0.000 0.216 181 G HA3 0.008 3.967 3.960 -0.002 0.000 0.216 181 G C 1.712 176.600 174.900 -0.021 0.000 1.171 181 G CA 1.422 46.511 45.100 -0.019 0.000 0.775 181 G HN 0.841 nan 8.290 nan 0.000 0.543 182 A N 0.327 123.133 122.820 -0.024 0.000 2.070 182 A HA 0.043 4.362 4.320 -0.002 0.000 0.220 182 A C 2.275 179.846 177.584 -0.022 0.000 1.159 182 A CA 1.748 53.770 52.037 -0.025 0.000 0.656 182 A CB -0.355 18.627 19.000 -0.030 0.000 0.800 182 A HN 0.404 nan 8.150 nan 0.000 0.453 183 R N -0.396 120.092 120.500 -0.020 0.000 2.062 183 R HA -0.045 4.294 4.340 -0.002 0.000 0.226 183 R C 1.795 178.086 176.300 -0.015 0.000 1.125 183 R CA 1.549 57.639 56.100 -0.017 0.000 0.966 183 R CB -0.366 29.924 30.300 -0.016 0.000 0.861 183 R HN 0.247 nan 8.270 nan 0.000 0.433 184 V N 1.601 121.506 119.914 -0.015 0.000 2.469 184 V HA -0.241 3.878 4.120 -0.002 0.000 0.251 184 V C 2.211 178.296 176.094 -0.014 0.000 1.064 184 V CA 1.459 63.752 62.300 -0.013 0.000 1.066 184 V CB -0.494 31.321 31.823 -0.013 0.000 0.667 184 V HN 0.336 nan 8.190 nan 0.000 0.461 185 L N 1.136 122.350 121.223 -0.016 0.000 2.095 185 L HA 0.169 4.508 4.340 -0.002 0.000 0.204 185 L C 2.381 179.241 176.870 -0.016 0.000 1.080 185 L CA 2.189 57.019 54.840 -0.016 0.000 0.759 185 L CB -1.279 40.768 42.059 -0.019 0.000 0.914 185 L HN 0.247 nan 8.230 nan 0.000 0.439 186 G N -1.404 107.387 108.800 -0.017 0.000 2.432 186 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.219 186 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.219 186 G C 1.459 176.351 174.900 -0.013 0.000 1.135 186 G CA 0.653 45.744 45.100 -0.016 0.000 0.767 186 G HN 0.484 nan 8.290 nan 0.000 0.550 187 Q N -0.123 119.669 119.800 -0.013 0.000 2.020 187 Q HA -0.043 4.296 4.340 -0.002 0.000 0.202 187 Q C 2.919 178.914 176.000 -0.010 0.000 0.982 187 Q CA 1.187 56.983 55.803 -0.011 0.000 0.838 187 Q CB -0.472 28.260 28.738 -0.010 0.000 0.899 187 Q HN 0.447 nan 8.270 nan 0.000 0.423 188 G N 0.998 109.792 108.800 -0.010 0.000 2.440 188 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.218 188 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.218 188 G C 1.405 176.300 174.900 -0.009 0.000 1.154 188 G CA 0.527 45.621 45.100 -0.009 0.000 0.767 188 G HN 0.211 nan 8.290 nan 0.000 0.552 189 L N 0.523 121.740 121.223 -0.011 0.000 2.079 189 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 189 L C 3.376 180.241 176.870 -0.009 0.000 1.081 189 L CA 1.142 55.976 54.840 -0.010 0.000 0.752 189 L CB -0.250 41.802 42.059 -0.012 0.000 0.896 189 L HN 0.334 nan 8.230 nan 0.000 0.433 190 A N -0.458 122.357 122.820 -0.009 0.000 1.877 190 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 190 A C 1.411 178.992 177.584 -0.006 0.000 1.186 190 A CA 1.826 53.859 52.037 -0.007 0.000 0.620 190 A CB -0.443 18.552 19.000 -0.008 0.000 0.822 190 A HN 0.464 nan 8.150 nan 0.000 0.443 191 D N 0.138 120.534 120.400 -0.006 0.000 2.519 191 D HA 0.176 4.815 4.640 -0.002 0.000 0.238 191 D C -0.090 176.208 176.300 -0.004 0.000 1.192 191 D CA 0.297 54.294 54.000 -0.005 0.000 0.835 191 D CB 0.044 40.842 40.800 -0.004 0.000 0.975 191 D HN 0.187 nan 8.370 nan 0.000 0.490 192 S N -0.270 115.428 115.700 -0.004 0.000 2.501 192 S HA 0.514 4.983 4.470 -0.002 0.000 0.301 192 S C 0.909 175.508 174.600 -0.002 0.000 1.096 192 S CA -0.593 57.605 58.200 -0.003 0.000 1.063 192 S CB 1.750 64.947 63.200 -0.004 0.000 1.042 192 S HN 0.146 nan 8.310 nan 0.000 0.494 193 A N 2.433 125.253 122.820 0.000 0.000 2.167 193 A HA 0.160 4.479 4.320 -0.002 0.000 0.214 193 A C 1.155 178.739 177.584 0.000 0.000 1.151 193 A CA 0.441 52.478 52.037 0.001 0.000 0.735 193 A CB -1.290 17.711 19.000 0.003 0.000 0.802 193 A HN 1.002 nan 8.150 nan 0.000 0.467 194 C N -1.309 117.992 119.300 0.000 0.000 2.595 194 C HA 0.578 5.037 4.460 -0.002 0.000 0.384 194 C C 0.107 175.096 174.990 -0.003 0.000 1.289 194 C CA -0.938 58.080 59.018 -0.000 0.000 2.372 194 C CB -0.043 27.697 27.740 0.000 0.000 2.593 194 C HN 0.552 nan 8.230 nan 0.000 0.639 195 Q N 1.212 121.010 119.800 -0.004 0.000 2.413 195 Q HA 0.516 4.856 4.340 -0.002 0.000 0.258 195 Q C -1.022 174.974 176.000 -0.007 0.000 1.037 195 Q CA -0.374 55.426 55.803 -0.005 0.000 0.764 195 Q CB 1.455 30.191 28.738 -0.004 0.000 1.217 195 Q HN 0.599 nan 8.270 nan 0.000 0.490 196 L N 1.417 122.635 121.223 -0.009 0.000 2.439 196 L HA 0.137 4.476 4.340 -0.002 0.000 0.261 196 L C 1.248 178.110 176.870 -0.012 0.000 1.153 196 L CA 0.712 55.545 54.840 -0.012 0.000 0.808 196 L CB 0.562 42.612 42.059 -0.015 0.000 1.126 196 L HN 0.641 nan 8.230 nan 0.000 0.460 197 E N -0.820 119.370 120.200 -0.016 0.000 2.414 197 E HA 0.171 4.520 4.350 -0.002 0.000 0.208 197 E C -0.422 176.164 176.600 -0.023 0.000 0.820 197 E CA 0.260 56.650 56.400 -0.017 0.000 1.143 197 E CB 0.960 30.651 29.700 -0.016 0.000 1.150 197 E HN 0.596 nan 8.360 nan 0.000 0.540 198 T N 1.399 115.936 114.554 -0.029 0.000 2.881 198 T HA 0.518 4.867 4.350 -0.002 0.000 0.290 198 T C -1.455 173.223 174.700 -0.037 0.000 1.000 198 T CA -0.500 61.577 62.100 -0.040 0.000 0.978 198 T CB 1.950 70.785 68.868 -0.054 0.000 0.997 198 T HN -0.062 nan 8.240 nan 0.000 0.443 199 L N 3.677 124.880 121.223 -0.034 0.000 2.406 199 L HA 0.666 5.005 4.340 -0.002 0.000 0.272 199 L C -0.996 175.858 176.870 -0.027 0.000 0.980 199 L CA -0.381 54.442 54.840 -0.029 0.000 0.831 199 L CB 1.203 43.250 42.059 -0.020 0.000 1.253 199 L HN 0.523 nan 8.230 nan 0.000 0.406 200 R N 5.830 126.313 120.500 -0.028 0.000 2.534 200 R HA 0.693 5.032 4.340 -0.002 0.000 0.301 200 R C -1.296 174.996 176.300 -0.014 0.000 0.961 200 R CA -0.740 55.350 56.100 -0.017 0.000 0.871 200 R CB 1.924 32.209 30.300 -0.024 0.000 1.170 200 R HN 0.629 nan 8.270 nan 0.000 0.446 201 L N 2.076 123.295 121.223 -0.007 0.000 2.527 201 L HA 0.265 4.604 4.340 -0.002 0.000 0.261 201 L C -0.112 176.737 176.870 -0.035 0.000 1.534 201 L CA -0.180 54.645 54.840 -0.025 0.000 0.757 201 L CB 1.215 43.253 42.059 -0.035 0.000 0.999 201 L HN 0.579 nan 8.230 nan 0.000 0.517 202 E N 0.962 121.157 120.200 -0.008 0.000 2.373 202 E HA 0.030 4.379 4.350 -0.002 0.000 0.263 202 E C 0.409 176.967 176.600 -0.070 0.000 1.073 202 E CA -0.453 55.938 56.400 -0.015 0.000 0.894 202 E CB 0.698 30.483 29.700 0.142 0.000 1.008 202 E HN 0.381 nan 8.360 nan 0.000 0.420 203 N N 2.284 120.916 118.700 -0.114 0.000 2.718 203 N HA -0.237 4.502 4.740 -0.002 0.000 0.268 203 N C -0.484 174.959 175.510 -0.111 0.000 0.965 203 N CA 0.484 53.467 53.050 -0.112 0.000 0.817 203 N CB -1.192 37.246 38.487 -0.081 0.000 0.914 203 N HN 0.396 nan 8.380 nan 0.000 0.558 204 C N -0.612 118.628 119.300 -0.100 0.000 3.038 204 C HA 0.509 4.968 4.460 -0.002 0.000 0.279 204 C C 1.634 176.581 174.990 -0.072 0.000 1.276 204 C CA 0.276 59.243 59.018 -0.084 0.000 1.697 204 C CB -0.968 26.729 27.740 -0.072 0.000 2.032 204 C HN 0.896 nan 8.230 nan 0.000 0.636 205 G N 1.727 110.481 108.800 -0.077 0.000 2.212 205 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.255 205 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.255 205 G C -0.053 174.811 174.900 -0.059 0.000 1.062 205 G CA -0.016 45.045 45.100 -0.064 0.000 0.815 205 G HN 0.515 nan 8.290 nan 0.000 0.497 206 L N -0.075 121.107 121.223 -0.067 0.000 2.475 206 L HA 0.736 5.075 4.340 -0.002 0.000 0.253 206 L C 1.218 178.054 176.870 -0.056 0.000 1.198 206 L CA 0.152 54.957 54.840 -0.058 0.000 0.814 206 L CB 0.662 42.685 42.059 -0.061 0.000 1.134 206 L HN 0.479 nan 8.230 nan 0.000 0.478 207 T N -3.963 110.563 114.554 -0.047 0.000 2.865 207 T HA 0.365 4.715 4.350 -0.002 0.000 0.294 207 T C -2.338 172.339 174.700 -0.039 0.000 1.119 207 T CA -1.755 60.319 62.100 -0.042 0.000 1.007 207 T CB 1.850 70.698 68.868 -0.034 0.000 1.225 207 T HN 0.208 nan 8.240 nan 0.000 0.515 208 P HA -0.140 nan 4.420 nan 0.000 0.217 208 P C 1.658 178.942 177.300 -0.028 0.000 1.148 208 P CA 1.859 64.940 63.100 -0.032 0.000 0.834 208 P CB -0.314 31.369 31.700 -0.028 0.000 0.783 209 A N -0.549 122.256 122.820 -0.026 0.000 1.940 209 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 209 A C 1.971 179.541 177.584 -0.023 0.000 1.176 209 A CA 2.256 54.280 52.037 -0.023 0.000 0.631 209 A CB -1.699 17.288 19.000 -0.021 0.000 0.814 209 A HN 0.260 nan 8.150 nan 0.000 0.446 210 N N -1.021 117.662 118.700 -0.027 0.000 2.409 210 N HA -0.068 4.671 4.740 -0.002 0.000 0.179 210 N C 1.419 176.914 175.510 -0.026 0.000 1.032 210 N CA 1.103 54.136 53.050 -0.027 0.000 0.898 210 N CB -0.395 38.073 38.487 -0.032 0.000 0.971 210 N HN 0.517 nan 8.380 nan 0.000 0.441 211 C N 1.035 120.318 119.300 -0.028 0.000 2.429 211 C HA -0.072 4.387 4.460 -0.002 0.000 0.277 211 C C 2.520 177.498 174.990 -0.021 0.000 1.262 211 C CA 0.445 59.448 59.018 -0.026 0.000 1.733 211 C CB -0.789 26.934 27.740 -0.027 0.000 2.010 211 C HN 0.480 nan 8.230 nan 0.000 0.483 212 K N 0.875 121.263 120.400 -0.019 0.000 2.089 212 K HA -0.236 4.083 4.320 -0.002 0.000 0.210 212 K C 1.503 178.094 176.600 -0.015 0.000 1.048 212 K CA 1.967 58.245 56.287 -0.016 0.000 0.926 212 K CB -0.321 32.169 32.500 -0.015 0.000 0.714 212 K HN 0.510 nan 8.250 nan 0.000 0.448 213 D N 0.609 120.999 120.400 -0.016 0.000 2.123 213 D HA -0.107 4.532 4.640 -0.002 0.000 0.200 213 D C 2.113 178.404 176.300 -0.015 0.000 0.976 213 D CA 0.806 54.797 54.000 -0.015 0.000 0.831 213 D CB -0.041 40.749 40.800 -0.016 0.000 0.974 213 D HN 0.237 nan 8.370 nan 0.000 0.469 214 L N 0.623 121.836 121.223 -0.016 0.000 2.042 214 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 214 L C 2.805 179.667 176.870 -0.012 0.000 1.076 214 L CA 0.596 55.427 54.840 -0.015 0.000 0.749 214 L CB -0.445 41.604 42.059 -0.018 0.000 0.893 214 L HN 0.162 nan 8.230 nan 0.000 0.432 215 C N 0.418 119.710 119.300 -0.013 0.000 2.397 215 C HA -0.256 4.203 4.460 -0.002 0.000 0.279 215 C C 2.769 177.754 174.990 -0.009 0.000 1.206 215 C CA 1.248 60.260 59.018 -0.011 0.000 1.818 215 C CB -1.333 26.400 27.740 -0.011 0.000 2.087 215 C HN 0.712 nan 8.230 nan 0.000 0.488 216 G N -0.325 108.470 108.800 -0.009 0.000 2.404 216 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.213 216 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.213 216 G C 1.310 176.206 174.900 -0.007 0.000 1.189 216 G CA 0.991 46.087 45.100 -0.008 0.000 0.796 216 G HN 0.455 nan 8.290 nan 0.000 0.532 217 I N 1.038 121.603 120.570 -0.008 0.000 2.118 217 I HA -0.196 3.973 4.170 -0.002 0.000 0.241 217 I C 2.916 179.029 176.117 -0.006 0.000 1.070 217 I CA 0.868 62.163 61.300 -0.008 0.000 1.327 217 I CB -0.840 37.154 38.000 -0.009 0.000 1.034 217 I HN 0.040 nan 8.210 nan 0.000 0.405 218 V N 0.935 120.845 119.914 -0.006 0.000 2.255 218 V HA -0.337 3.782 4.120 -0.002 0.000 0.247 218 V C 2.667 178.759 176.094 -0.003 0.000 1.051 218 V CA 2.098 64.396 62.300 -0.004 0.000 1.018 218 V CB -1.532 30.289 31.823 -0.004 0.000 0.641 218 V HN 0.551 nan 8.190 nan 0.000 0.445 219 A N 0.335 123.152 122.820 -0.004 0.000 2.070 219 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 219 A C 2.383 179.965 177.584 -0.004 0.000 1.159 219 A CA 2.282 54.316 52.037 -0.004 0.000 0.656 219 A CB -0.434 18.564 19.000 -0.005 0.000 0.800 219 A HN 0.735 nan 8.150 nan 0.000 0.453 220 S N -2.363 113.334 115.700 -0.004 0.000 2.539 220 S HA 0.130 4.599 4.470 -0.002 0.000 0.226 220 S C 0.699 175.297 174.600 -0.004 0.000 1.054 220 S CA -0.317 57.881 58.200 -0.004 0.000 0.910 220 S CB -0.066 63.131 63.200 -0.004 0.000 0.818 220 S HN 0.369 nan 8.310 nan 0.000 0.490 221 Q N 1.707 121.505 119.800 -0.004 0.000 2.381 221 Q HA 0.451 4.790 4.340 -0.002 0.000 0.243 221 Q C 0.839 176.838 176.000 -0.003 0.000 1.154 221 Q CA 0.258 56.058 55.803 -0.004 0.000 0.899 221 Q CB 1.053 29.788 28.738 -0.005 0.000 1.396 221 Q HN 0.591 nan 8.270 nan 0.000 0.485 222 A N 2.331 125.149 122.820 -0.003 0.000 2.119 222 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 222 A C 1.704 179.287 177.584 -0.002 0.000 1.153 222 A CA 1.181 53.216 52.037 -0.002 0.000 0.692 222 A CB 0.188 19.187 19.000 -0.002 0.000 0.799 222 A HN 0.611 nan 8.150 nan 0.000 0.458 223 S N -1.046 114.652 115.700 -0.003 0.000 2.575 223 S HA 0.269 4.738 4.470 -0.002 0.000 0.215 223 S C 0.266 174.863 174.600 -0.005 0.000 0.966 223 S CA -0.350 57.848 58.200 -0.004 0.000 0.911 223 S CB -0.422 62.775 63.200 -0.005 0.000 0.780 223 S HN 0.275 nan 8.310 nan 0.000 0.514 224 L N 3.145 124.366 121.223 -0.004 0.000 2.385 224 L HA 0.421 4.760 4.340 -0.002 0.000 0.281 224 L C 1.045 177.913 176.870 -0.003 0.000 1.106 224 L CA -0.051 54.786 54.840 -0.005 0.000 0.856 224 L CB 0.359 42.416 42.059 -0.004 0.000 1.186 224 L HN -0.030 nan 8.230 nan 0.000 0.453 225 R N 2.656 123.153 120.500 -0.007 0.000 2.167 225 R HA 0.246 4.585 4.340 -0.002 0.000 0.201 225 R C -0.079 176.218 176.300 -0.004 0.000 1.024 225 R CA 0.293 56.391 56.100 -0.004 0.000 1.053 225 R CB 0.199 30.494 30.300 -0.009 0.000 0.987 225 R HN 0.706 nan 8.270 nan 0.000 0.493 226 E N 0.802 120.991 120.200 -0.018 0.000 2.234 226 E HA 0.319 4.668 4.350 -0.002 0.000 0.266 226 E C -1.574 175.019 176.600 -0.012 0.000 0.877 226 E CA -0.687 55.698 56.400 -0.024 0.000 0.758 226 E CB 1.436 31.085 29.700 -0.084 0.000 1.170 226 E HN -0.142 nan 8.360 nan 0.000 0.415 227 L N 4.932 126.169 121.223 0.023 0.000 2.388 227 L HA 0.401 4.740 4.340 -0.002 0.000 0.267 227 L C -1.523 175.396 176.870 0.082 0.000 0.995 227 L CA -0.414 54.446 54.840 0.033 0.000 0.864 227 L CB 1.464 43.544 42.059 0.035 0.000 1.216 227 L HN 0.493 nan 8.230 nan 0.000 0.430 228 D N 5.079 125.516 120.400 0.061 0.000 2.412 228 D HA 0.258 4.897 4.640 -0.002 0.000 0.224 228 D C 0.213 176.574 176.300 0.101 0.000 1.093 228 D CA -0.086 54.000 54.000 0.145 0.000 0.850 228 D CB 1.090 41.914 40.800 0.040 0.000 1.046 228 D HN 0.667 nan 8.370 nan 0.000 0.507 229 L N 2.887 124.159 121.223 0.082 0.000 2.857 229 L HA 0.314 4.653 4.340 -0.002 0.000 0.249 229 L C 1.513 178.270 176.870 -0.188 0.000 1.172 229 L CA -0.483 54.334 54.840 -0.039 0.000 0.980 229 L CB 0.707 42.737 42.059 -0.048 0.000 1.299 229 L HN 0.339 nan 8.230 nan 0.000 0.535 230 G N -0.842 107.789 108.800 -0.282 0.000 2.647 230 G HA2 0.086 4.045 3.960 -0.002 0.000 0.234 230 G HA3 0.086 4.045 3.960 -0.002 0.000 0.234 230 G C 0.725 175.039 174.900 -0.977 0.000 1.252 230 G CA 0.430 44.903 45.100 -1.045 0.000 0.846 230 G HN 0.201 nan 8.290 nan 0.000 0.589 231 S N -0.544 114.405 115.700 -1.251 0.000 3.749 231 S HA -0.178 4.291 4.470 -0.002 0.000 0.348 231 S C 0.020 174.415 174.600 -0.342 0.000 1.045 231 S CA 0.810 58.593 58.200 -0.694 0.000 1.051 231 S CB -1.470 61.403 63.200 -0.546 0.000 0.898 231 S HN 0.825 nan 8.310 nan 0.000 0.472 232 N N 0.873 119.393 118.700 -0.300 0.000 2.461 232 N HA 0.402 5.141 4.740 -0.002 0.000 0.284 232 N C 0.087 175.509 175.510 -0.146 0.000 1.049 232 N CA 0.148 53.088 53.050 -0.184 0.000 0.889 232 N CB 1.564 39.953 38.487 -0.163 0.000 1.365 232 N HN 0.327 nan 8.380 nan 0.000 0.499 233 G N 2.320 111.056 108.800 -0.106 0.000 2.764 233 G HA2 0.098 4.057 3.960 -0.002 0.000 0.278 233 G HA3 0.098 4.057 3.960 -0.002 0.000 0.278 233 G C 1.151 176.009 174.900 -0.070 0.000 0.686 233 G CA 0.068 45.119 45.100 -0.081 0.000 2.105 233 G HN 0.591 nan 8.290 nan 0.000 0.562 234 L N 1.447 122.624 121.223 -0.077 0.000 2.162 234 L HA 0.253 4.592 4.340 -0.002 0.000 0.205 234 L C 1.837 178.677 176.870 -0.050 0.000 1.086 234 L CA 0.426 55.229 54.840 -0.062 0.000 0.778 234 L CB -1.095 40.924 42.059 -0.066 0.000 0.928 234 L HN 0.581 nan 8.230 nan 0.000 0.446 235 G N 1.105 109.874 108.800 -0.052 0.000 2.804 235 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.230 235 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.230 235 G C -0.075 174.804 174.900 -0.035 0.000 1.386 235 G CA 0.259 45.334 45.100 -0.040 0.000 0.875 235 G HN 0.360 nan 8.290 nan 0.000 0.557 236 D N 0.242 120.625 120.400 -0.028 0.000 2.123 236 D HA 0.085 4.724 4.640 -0.002 0.000 0.196 236 D C 2.800 179.086 176.300 -0.023 0.000 0.992 236 D CA 2.824 56.809 54.000 -0.024 0.000 0.833 236 D CB -0.224 40.564 40.800 -0.020 0.000 0.954 236 D HN 0.907 nan 8.370 nan 0.000 0.455 237 A N 0.849 123.656 122.820 -0.023 0.000 1.883 237 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 237 A C 2.421 179.991 177.584 -0.023 0.000 1.186 237 A CA 2.095 54.120 52.037 -0.021 0.000 0.624 237 A CB -1.449 17.539 19.000 -0.020 0.000 0.822 237 A HN 0.320 nan 8.150 nan 0.000 0.444 238 G N 0.003 108.787 108.800 -0.028 0.000 2.446 238 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 238 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 238 G C 1.417 176.300 174.900 -0.028 0.000 1.168 238 G CA 1.167 46.249 45.100 -0.030 0.000 0.771 238 G HN 0.350 nan 8.290 nan 0.000 0.551 239 I N 2.022 122.575 120.570 -0.029 0.000 2.127 239 I HA -0.204 3.965 4.170 -0.002 0.000 0.241 239 I C 3.325 179.430 176.117 -0.021 0.000 1.075 239 I CA 1.344 62.629 61.300 -0.026 0.000 1.334 239 I CB -1.439 36.545 38.000 -0.027 0.000 1.040 239 I HN 0.277 nan 8.210 nan 0.000 0.405 240 A N 0.221 123.030 122.820 -0.019 0.000 1.892 240 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 240 A C 2.235 179.810 177.584 -0.015 0.000 1.188 240 A CA 2.042 54.069 52.037 -0.016 0.000 0.631 240 A CB -0.736 18.255 19.000 -0.015 0.000 0.822 240 A HN 0.409 nan 8.150 nan 0.000 0.447 241 E N -1.124 119.066 120.200 -0.017 0.000 2.268 241 E HA -0.066 4.283 4.350 -0.002 0.000 0.195 241 E C 1.721 178.312 176.600 -0.015 0.000 0.995 241 E CA 0.617 57.007 56.400 -0.016 0.000 0.836 241 E CB -0.126 29.564 29.700 -0.017 0.000 0.763 241 E HN 0.543 nan 8.360 nan 0.000 0.491 242 L N -0.657 120.556 121.223 -0.016 0.000 2.209 242 L HA -0.055 4.284 4.340 -0.002 0.000 0.207 242 L C 1.681 178.544 176.870 -0.012 0.000 1.094 242 L CA 0.948 55.779 54.840 -0.015 0.000 0.790 242 L CB -0.111 41.938 42.059 -0.018 0.000 0.932 242 L HN 0.199 nan 8.230 nan 0.000 0.447 243 C N 0.213 119.506 119.300 -0.011 0.000 2.413 243 C HA -0.102 4.357 4.460 -0.002 0.000 0.276 243 C C 0.212 175.198 174.990 -0.007 0.000 1.248 243 C CA 0.725 59.738 59.018 -0.009 0.000 1.742 243 C CB -1.988 25.747 27.740 -0.009 0.000 2.017 243 C HN 0.393 nan 8.230 nan 0.000 0.481 244 P HA -0.121 nan 4.420 nan 0.000 0.218 244 P C 1.562 178.859 177.300 -0.006 0.000 1.152 244 P CA 2.525 65.621 63.100 -0.007 0.000 0.857 244 P CB -0.331 31.365 31.700 -0.007 0.000 0.787 245 G N -1.246 107.550 108.800 -0.006 0.000 2.430 245 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.216 245 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.216 245 G C 1.404 176.301 174.900 -0.004 0.000 1.146 245 G CA 0.189 45.286 45.100 -0.006 0.000 0.793 245 G HN 0.230 nan 8.290 nan 0.000 0.537 246 L N -0.063 121.158 121.223 -0.004 0.000 2.156 246 L HA 0.130 4.469 4.340 -0.002 0.000 0.208 246 L C 2.593 179.462 176.870 -0.002 0.000 1.095 246 L CA 0.341 55.179 54.840 -0.002 0.000 0.770 246 L CB -0.195 41.863 42.059 -0.001 0.000 0.914 246 L HN 0.162 nan 8.230 nan 0.000 0.439 247 L N -0.845 120.376 121.223 -0.003 0.000 2.395 247 L HA -0.029 4.310 4.340 -0.002 0.000 0.218 247 L C 1.493 178.361 176.870 -0.003 0.000 1.130 247 L CA -0.167 54.671 54.840 -0.004 0.000 0.826 247 L CB -0.224 41.832 42.059 -0.004 0.000 0.941 247 L HN 0.142 nan 8.230 nan 0.000 0.451 248 S N 1.474 117.173 115.700 -0.003 0.000 2.784 248 S HA -0.019 4.450 4.470 -0.002 0.000 0.322 248 S C -0.885 173.714 174.600 -0.002 0.000 1.234 248 S CA -1.052 57.146 58.200 -0.003 0.000 1.064 248 S CB 0.495 63.694 63.200 -0.003 0.000 0.787 248 S HN 0.108 nan 8.310 nan 0.000 0.506 249 P HA -0.080 nan 4.420 nan 0.000 0.223 249 P C 0.682 177.981 177.300 -0.001 0.000 1.144 249 P CA 1.301 64.400 63.100 -0.002 0.000 0.783 249 P CB -0.069 31.630 31.700 -0.002 0.000 0.771 250 A N -0.733 122.086 122.820 -0.002 0.000 2.308 250 A HA 0.161 4.480 4.320 -0.002 0.000 0.217 250 A C 1.266 178.849 177.584 -0.001 0.000 1.216 250 A CA 0.065 52.101 52.037 -0.001 0.000 0.864 250 A CB -0.421 18.578 19.000 -0.002 0.000 0.902 250 A HN 0.219 nan 8.150 nan 0.000 0.499 251 S N -0.066 115.634 115.700 -0.001 0.000 2.452 251 S HA 0.506 4.975 4.470 -0.002 0.000 0.284 251 S C 0.176 174.777 174.600 0.002 0.000 1.171 251 S CA -0.495 57.706 58.200 0.001 0.000 1.064 251 S CB 0.264 63.464 63.200 0.001 0.000 0.967 251 S HN 0.321 nan 8.310 nan 0.000 0.484 252 R N 3.369 123.871 120.500 0.003 0.000 2.816 252 R HA 0.355 4.694 4.340 -0.002 0.000 0.382 252 R C -0.849 175.456 176.300 0.009 0.000 1.140 252 R CA -0.472 55.631 56.100 0.005 0.000 1.050 252 R CB 0.027 30.329 30.300 0.004 0.000 1.396 252 R HN 0.565 nan 8.270 nan 0.000 0.583 253 L N 1.269 122.498 121.223 0.011 0.000 2.584 253 L HA -0.002 4.338 4.340 -0.002 0.000 0.272 253 L C 1.382 178.267 176.870 0.025 0.000 1.195 253 L CA 0.816 55.667 54.840 0.017 0.000 0.920 253 L CB 0.566 42.637 42.059 0.020 0.000 1.173 253 L HN 0.273 nan 8.230 nan 0.000 0.489 254 K N 2.256 122.672 120.400 0.028 0.000 2.168 254 K HA 0.103 4.422 4.320 -0.002 0.000 0.201 254 K C -0.114 176.524 176.600 0.064 0.000 1.049 254 K CA 0.763 57.073 56.287 0.038 0.000 0.974 254 K CB 0.341 32.857 32.500 0.028 0.000 0.792 254 K HN 0.653 nan 8.250 nan 0.000 0.463 255 T N 1.749 116.345 114.554 0.070 0.000 2.815 255 T HA 0.394 4.743 4.350 -0.002 0.000 0.289 255 T C -1.524 173.284 174.700 0.179 0.000 1.000 255 T CA -0.655 61.529 62.100 0.139 0.000 0.958 255 T CB 1.592 70.494 68.868 0.057 0.000 0.944 255 T HN 0.076 nan 8.240 nan 0.000 0.442 256 L N 3.833 125.196 121.223 0.233 0.000 2.316 256 L HA 0.521 4.860 4.340 -0.002 0.000 0.280 256 L C -1.246 175.793 176.870 0.281 0.000 1.006 256 L CA -0.558 54.402 54.840 0.200 0.000 0.836 256 L CB 0.739 42.849 42.059 0.085 0.000 1.221 256 L HN 0.703 nan 8.230 nan 0.000 0.418 257 W N 7.609 128.897 121.300 -0.021 0.000 2.314 257 W HA 0.403 5.062 4.660 -0.002 0.000 0.310 257 W C -0.597 175.940 176.519 0.031 0.000 1.075 257 W CA -0.658 56.708 57.345 0.035 0.000 1.253 257 W CB 1.656 31.171 29.460 0.092 0.000 1.238 257 W HN 0.446 nan 8.180 nan 0.000 0.440 258 L N 6.898 128.102 121.223 -0.031 0.000 3.186 258 L HA 0.173 4.512 4.340 -0.002 0.000 0.317 258 L C 0.180 176.976 176.870 -0.123 0.000 1.296 258 L CA -0.501 54.281 54.840 -0.097 0.000 0.870 258 L CB -0.252 41.764 42.059 -0.073 0.000 1.302 258 L HN 0.310 nan 8.230 nan 0.000 0.590 259 W N 0.059 121.277 121.300 -0.136 0.000 2.184 259 W HA 0.340 4.999 4.660 -0.001 0.000 0.338 259 W C 0.235 176.735 176.519 -0.032 0.000 1.257 259 W CA -0.658 56.629 57.345 -0.097 0.000 1.243 259 W CB 0.244 29.638 29.460 -0.109 0.000 1.122 259 W HN 0.291 nan 8.180 nan 0.000 0.585 260 E N 0.580 120.817 120.200 0.063 0.000 2.183 260 E HA -0.222 4.127 4.350 -0.002 0.000 0.196 260 E C 0.098 176.572 176.600 -0.211 0.000 1.364 260 E CA 0.314 56.687 56.400 -0.045 0.000 0.700 260 E CB -1.326 28.422 29.700 0.081 0.000 1.106 260 E HN 0.497 nan 8.360 nan 0.000 0.347 261 C N 0.554 119.759 119.300 -0.160 0.000 2.994 261 C HA 0.083 4.542 4.460 -0.002 0.000 0.284 261 C C 0.600 175.535 174.990 -0.091 0.000 1.404 261 C CA -0.093 58.831 59.018 -0.157 0.000 1.775 261 C CB -0.229 27.413 27.740 -0.163 0.000 2.458 261 C HN 0.676 nan 8.230 nan 0.000 0.593 262 D N 0.966 121.329 120.400 -0.062 0.000 2.981 262 D HA -0.146 4.493 4.640 -0.002 0.000 0.223 262 D C -0.060 176.221 176.300 -0.033 0.000 1.151 262 D CA 0.836 54.812 54.000 -0.040 0.000 0.827 262 D CB -0.965 39.810 40.800 -0.042 0.000 1.101 262 D HN 0.488 nan 8.370 nan 0.000 0.426 263 I N 0.672 121.223 120.570 -0.032 0.000 2.472 263 I HA 0.235 4.404 4.170 -0.002 0.000 0.290 263 I C 1.503 177.610 176.117 -0.017 0.000 1.016 263 I CA 0.013 61.297 61.300 -0.026 0.000 1.348 263 I CB 1.555 39.538 38.000 -0.030 0.000 1.417 263 I HN -0.022 nan 8.210 nan 0.000 0.521 264 T N 1.186 115.731 114.554 -0.016 0.000 2.676 264 T HA 0.554 4.903 4.350 -0.002 0.000 0.269 264 T C 1.040 175.732 174.700 -0.014 0.000 0.952 264 T CA -0.098 61.995 62.100 -0.012 0.000 1.040 264 T CB 1.047 69.908 68.868 -0.011 0.000 1.352 264 T HN 0.503 nan 8.240 nan 0.000 0.554 265 A N 1.130 123.941 122.820 -0.014 0.000 1.884 265 A HA -0.128 4.191 4.320 -0.002 0.000 0.219 265 A C 2.491 180.065 177.584 -0.018 0.000 1.197 265 A CA 3.120 55.147 52.037 -0.018 0.000 0.637 265 A CB -1.942 17.047 19.000 -0.019 0.000 0.827 265 A HN 0.940 nan 8.150 nan 0.000 0.450 266 S N -0.366 115.325 115.700 -0.016 0.000 2.380 266 S HA -0.228 4.242 4.470 -0.002 0.000 0.229 266 S C 2.067 176.657 174.600 -0.016 0.000 1.050 266 S CA 1.627 59.818 58.200 -0.015 0.000 1.100 266 S CB -1.259 61.933 63.200 -0.014 0.000 0.984 266 S HN 0.910 nan 8.310 nan 0.000 0.434 267 G N 0.226 109.015 108.800 -0.017 0.000 2.448 267 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.219 267 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.219 267 G C 1.488 176.377 174.900 -0.018 0.000 1.127 267 G CA 1.126 46.215 45.100 -0.019 0.000 0.766 267 G HN 0.611 nan 8.290 nan 0.000 0.552 268 C N -0.444 118.845 119.300 -0.017 0.000 2.446 268 C HA 0.096 4.555 4.460 -0.002 0.000 0.277 268 C C 2.748 177.729 174.990 -0.015 0.000 1.275 268 C CA 0.579 59.587 59.018 -0.016 0.000 1.727 268 C CB -0.908 26.821 27.740 -0.017 0.000 2.010 268 C HN 0.522 nan 8.230 nan 0.000 0.486 269 R N 1.139 121.630 120.500 -0.016 0.000 2.119 269 R HA -0.176 4.163 4.340 -0.002 0.000 0.246 269 R C 1.679 177.972 176.300 -0.012 0.000 1.146 269 R CA 2.035 58.127 56.100 -0.014 0.000 0.962 269 R CB -0.324 29.967 30.300 -0.014 0.000 0.863 269 R HN 0.569 nan 8.270 nan 0.000 0.442 270 D N 0.066 120.458 120.400 -0.012 0.000 2.144 270 D HA -0.138 4.501 4.640 -0.002 0.000 0.200 270 D C 1.921 178.215 176.300 -0.011 0.000 0.978 270 D CA 0.934 54.927 54.000 -0.012 0.000 0.833 270 D CB -0.013 40.779 40.800 -0.013 0.000 0.961 270 D HN 0.299 nan 8.370 nan 0.000 0.470 271 L N 0.462 121.678 121.223 -0.012 0.000 2.156 271 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 271 L C 2.467 179.332 176.870 -0.008 0.000 1.095 271 L CA 0.533 55.367 54.840 -0.010 0.000 0.770 271 L CB -0.054 41.997 42.059 -0.013 0.000 0.914 271 L HN 0.105 nan 8.230 nan 0.000 0.439 272 C N -0.492 118.803 119.300 -0.008 0.000 2.422 272 C HA -0.111 4.348 4.460 -0.002 0.000 0.279 272 C C 2.715 177.702 174.990 -0.005 0.000 1.305 272 C CA 0.370 59.385 59.018 -0.005 0.000 1.757 272 C CB -1.117 26.619 27.740 -0.006 0.000 1.962 272 C HN 0.433 nan 8.230 nan 0.000 0.499 273 R N 0.446 120.943 120.500 -0.006 0.000 2.189 273 R HA -0.063 4.276 4.340 -0.002 0.000 0.223 273 R C 1.960 178.257 176.300 -0.005 0.000 1.092 273 R CA 0.953 57.050 56.100 -0.005 0.000 0.989 273 R CB -0.289 30.008 30.300 -0.005 0.000 0.876 273 R HN 0.450 nan 8.270 nan 0.000 0.457 274 V N 1.233 121.144 119.914 -0.006 0.000 2.302 274 V HA -0.175 3.944 4.120 -0.002 0.000 0.243 274 V C 2.267 178.357 176.094 -0.006 0.000 1.036 274 V CA 1.406 63.702 62.300 -0.005 0.000 1.020 274 V CB -0.384 31.437 31.823 -0.004 0.000 0.657 274 V HN 0.220 nan 8.190 nan 0.000 0.453 275 L N -0.262 120.958 121.223 -0.005 0.000 2.043 275 L HA -0.307 4.032 4.340 -0.002 0.000 0.212 275 L C 2.666 179.529 176.870 -0.013 0.000 1.075 275 L CA 1.886 56.722 54.840 -0.007 0.000 0.752 275 L CB -0.779 41.279 42.059 -0.001 0.000 0.891 275 L HN 0.387 nan 8.230 nan 0.000 0.432 276 Q N -0.515 119.280 119.800 -0.009 0.000 2.170 276 Q HA -0.159 4.180 4.340 -0.002 0.000 0.203 276 Q C 2.367 178.359 176.000 -0.013 0.000 0.976 276 Q CA 1.513 57.310 55.803 -0.010 0.000 0.858 276 Q CB -0.154 28.581 28.738 -0.004 0.000 0.907 276 Q HN 0.606 nan 8.270 nan 0.000 0.433 277 A N 0.472 123.285 122.820 -0.011 0.000 1.943 277 A HA -0.002 4.317 4.320 -0.002 0.000 0.213 277 A C 0.597 178.173 177.584 -0.013 0.000 1.181 277 A CA 0.517 52.548 52.037 -0.010 0.000 0.653 277 A CB 0.371 19.367 19.000 -0.007 0.000 0.833 277 A HN -0.058 nan 8.150 nan 0.000 0.451 278 K N 1.209 121.600 120.400 -0.014 0.000 2.281 278 K HA 0.330 4.649 4.320 -0.002 0.000 0.272 278 K C -0.615 175.971 176.600 -0.023 0.000 1.048 278 K CA -0.058 56.221 56.287 -0.014 0.000 0.898 278 K CB 1.285 33.781 32.500 -0.007 0.000 1.128 278 K HN 0.423 nan 8.250 nan 0.000 0.460 279 E N 0.430 120.614 120.200 -0.028 0.000 2.489 279 E HA -0.046 4.303 4.350 -0.002 0.000 0.193 279 E C 0.491 177.076 176.600 -0.026 0.000 1.057 279 E CA 0.580 56.954 56.400 -0.043 0.000 0.866 279 E CB 0.298 29.972 29.700 -0.043 0.000 0.916 279 E HN 0.530 nan 8.360 nan 0.000 0.500 280 T N -0.426 114.121 114.554 -0.012 0.000 3.037 280 T HA 0.091 4.440 4.350 -0.002 0.000 0.251 280 T C 0.582 175.287 174.700 0.009 0.000 1.079 280 T CA -0.323 61.777 62.100 0.000 0.000 1.067 280 T CB 0.188 69.057 68.868 0.003 0.000 0.948 280 T HN -0.035 nan 8.240 nan 0.000 0.496 281 L N 2.379 123.606 121.223 0.007 0.000 2.315 281 L HA 0.353 4.692 4.340 -0.002 0.000 0.283 281 L C 0.803 177.690 176.870 0.028 0.000 1.089 281 L CA 0.016 54.868 54.840 0.020 0.000 0.833 281 L CB 0.551 42.620 42.059 0.017 0.000 1.170 281 L HN -0.193 nan 8.230 nan 0.000 0.442 282 K N 3.165 123.593 120.400 0.047 0.000 2.214 282 K HA 0.265 4.584 4.320 -0.002 0.000 0.210 282 K C -0.004 176.650 176.600 0.090 0.000 1.036 282 K CA 0.617 56.943 56.287 0.064 0.000 0.958 282 K CB 0.090 32.630 32.500 0.067 0.000 0.973 282 K HN 0.611 nan 8.250 nan 0.000 0.466 283 E N 0.739 121.009 120.200 0.116 0.000 2.227 283 E HA 0.483 4.832 4.350 -0.002 0.000 0.268 283 E C -1.029 175.629 176.600 0.098 0.000 0.990 283 E CA -0.713 55.778 56.400 0.151 0.000 0.856 283 E CB 1.510 31.366 29.700 0.260 0.000 1.159 283 E HN -0.063 nan 8.360 nan 0.000 0.401 284 L N 1.047 122.236 121.223 -0.057 0.000 2.849 284 L HA 0.251 4.591 4.340 -0.002 0.000 0.256 284 L C -1.434 175.162 176.870 -0.456 0.000 0.951 284 L CA -0.081 54.646 54.840 -0.189 0.000 1.003 284 L CB 1.734 43.758 42.059 -0.059 0.000 1.408 284 L HN 0.452 nan 8.230 nan 0.000 0.463 285 S N 4.549 119.710 115.700 -0.898 0.000 2.554 285 S HA 0.739 5.208 4.470 -0.002 0.000 0.278 285 S C 0.226 174.629 174.600 -0.328 0.000 1.242 285 S CA -0.443 57.254 58.200 -0.838 0.000 1.051 285 S CB 0.812 63.019 63.200 -1.654 0.000 0.986 285 S HN 0.759 nan 8.310 nan 0.000 0.502 286 L N 3.056 124.209 121.223 -0.116 0.000 3.429 286 L HA 0.380 4.719 4.340 -0.002 0.000 0.311 286 L C 0.761 177.668 176.870 0.062 0.000 1.274 286 L CA -0.428 54.402 54.840 -0.016 0.000 1.037 286 L CB 0.090 42.140 42.059 -0.014 0.000 1.433 286 L HN 0.750 nan 8.230 nan 0.000 0.614 287 A N -0.117 122.767 122.820 0.106 0.000 2.555 287 A HA 0.402 4.721 4.320 -0.002 0.000 0.233 287 A C 1.492 179.188 177.584 0.188 0.000 1.060 287 A CA 1.228 53.350 52.037 0.143 0.000 0.759 287 A CB -0.021 19.066 19.000 0.144 0.000 0.995 287 A HN 0.677 nan 8.150 nan 0.000 0.506 288 G N 1.643 110.526 108.800 0.137 0.000 2.383 288 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.229 288 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.229 288 G C 0.427 175.377 174.900 0.084 0.000 1.089 288 G CA 0.226 45.407 45.100 0.135 0.000 0.640 288 G HN 0.901 nan 8.290 nan 0.000 0.510 289 N N 1.734 120.475 118.700 0.069 0.000 2.458 289 N HA 0.189 4.928 4.740 -0.002 0.000 0.258 289 N C 0.221 175.746 175.510 0.025 0.000 1.219 289 N CA 0.490 53.559 53.050 0.031 0.000 0.902 289 N CB 0.454 38.951 38.487 0.016 0.000 1.076 289 N HN 0.478 nan 8.380 nan 0.000 0.455 290 K N 3.568 123.977 120.400 0.015 0.000 2.187 290 K HA 0.146 4.465 4.320 -0.002 0.000 0.242 290 K C 1.031 177.634 176.600 0.005 0.000 1.179 290 K CA -0.076 56.218 56.287 0.012 0.000 1.097 290 K CB 0.112 32.618 32.500 0.010 0.000 1.634 290 K HN 0.376 nan 8.250 nan 0.000 0.335 291 L N 0.844 122.070 121.223 0.005 0.000 2.240 291 L HA -0.013 4.326 4.340 -0.002 0.000 0.211 291 L C 1.206 178.072 176.870 -0.005 0.000 1.106 291 L CA 0.573 55.412 54.840 -0.002 0.000 0.793 291 L CB -0.687 41.372 42.059 -0.001 0.000 0.927 291 L HN 0.775 nan 8.230 nan 0.000 0.446 292 G N 0.358 109.158 108.800 0.000 0.000 2.894 292 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.247 292 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.247 292 G C 0.097 174.993 174.900 -0.007 0.000 1.442 292 G CA -0.006 45.093 45.100 -0.001 0.000 0.897 292 G HN 0.198 nan 8.290 nan 0.000 0.550 293 D N -0.055 120.342 120.400 -0.006 0.000 2.182 293 D HA -0.073 4.566 4.640 -0.002 0.000 0.201 293 D C 2.145 178.416 176.300 -0.047 0.000 0.986 293 D CA 1.717 55.710 54.000 -0.012 0.000 0.847 293 D CB -0.006 40.797 40.800 0.005 0.000 0.942 293 D HN 0.585 nan 8.370 nan 0.000 0.467 294 E N 0.476 120.649 120.200 -0.046 0.000 2.152 294 E HA -0.042 4.307 4.350 -0.002 0.000 0.192 294 E C 2.114 178.673 176.600 -0.067 0.000 0.983 294 E CA 1.213 57.572 56.400 -0.069 0.000 0.818 294 E CB -0.556 29.118 29.700 -0.044 0.000 0.758 294 E HN 0.217 nan 8.360 nan 0.000 0.467 295 G N 0.401 109.175 108.800 -0.042 0.000 2.418 295 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.217 295 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.217 295 G C 1.663 176.538 174.900 -0.041 0.000 1.158 295 G CA 1.035 46.115 45.100 -0.034 0.000 0.771 295 G HN 0.433 nan 8.290 nan 0.000 0.545 296 A N 1.099 123.893 122.820 -0.043 0.000 1.841 296 A HA -0.087 4.232 4.320 -0.002 0.000 0.216 296 A C 2.331 179.861 177.584 -0.089 0.000 1.199 296 A CA 2.107 54.119 52.037 -0.041 0.000 0.621 296 A CB -0.735 18.252 19.000 -0.023 0.000 0.835 296 A HN 0.341 nan 8.150 nan 0.000 0.445 297 R N -0.288 120.093 120.500 -0.198 0.000 2.159 297 R HA -0.239 4.100 4.340 -0.002 0.000 0.249 297 R C 2.069 178.255 176.300 -0.189 0.000 1.136 297 R CA 2.255 58.117 56.100 -0.396 0.000 0.951 297 R CB -0.745 29.256 30.300 -0.498 0.000 0.876 297 R HN 0.495 nan 8.270 nan 0.000 0.440 298 L N 0.696 121.848 121.223 -0.118 0.000 1.971 298 L HA -0.251 4.088 4.340 -0.002 0.000 0.215 298 L C 2.717 179.568 176.870 -0.032 0.000 1.072 298 L CA 1.691 56.494 54.840 -0.062 0.000 0.758 298 L CB -0.439 41.592 42.059 -0.047 0.000 0.889 298 L HN 0.282 nan 8.230 nan 0.000 0.433 299 L N -1.431 119.778 121.223 -0.024 0.000 2.042 299 L HA -0.315 4.024 4.340 -0.002 0.000 0.210 299 L C 2.714 179.589 176.870 0.009 0.000 1.076 299 L CA 1.308 56.146 54.840 -0.004 0.000 0.749 299 L CB -0.488 41.572 42.059 0.002 0.000 0.893 299 L HN 0.468 nan 8.230 nan 0.000 0.432 300 C N -0.430 118.877 119.300 0.011 0.000 2.398 300 C HA -0.218 4.241 4.460 -0.002 0.000 0.276 300 C C 2.688 177.702 174.990 0.040 0.000 1.222 300 C CA 1.037 60.078 59.018 0.038 0.000 1.746 300 C CB -0.741 27.038 27.740 0.065 0.000 2.039 300 C HN 0.508 nan 8.230 nan 0.000 0.470 301 E N 1.339 121.556 120.200 0.028 0.000 2.187 301 E HA -0.171 4.178 4.350 -0.002 0.000 0.199 301 E C 2.182 178.798 176.600 0.026 0.000 1.004 301 E CA 1.918 58.336 56.400 0.030 0.000 0.813 301 E CB -0.052 29.657 29.700 0.016 0.000 0.736 301 E HN 0.821 nan 8.360 nan 0.000 0.468 302 S N -1.052 114.661 115.700 0.020 0.000 2.503 302 S HA 0.082 4.551 4.470 -0.002 0.000 0.217 302 S C 1.717 176.332 174.600 0.025 0.000 0.999 302 S CA -0.003 58.208 58.200 0.018 0.000 0.914 302 S CB 0.024 63.229 63.200 0.009 0.000 0.782 302 S HN 0.193 nan 8.310 nan 0.000 0.520 303 L N 0.559 121.804 121.223 0.036 0.000 2.552 303 L HA 0.253 4.592 4.340 -0.002 0.000 0.227 303 L C 1.739 178.649 176.870 0.068 0.000 1.146 303 L CA 0.438 55.309 54.840 0.052 0.000 0.858 303 L CB -0.339 41.754 42.059 0.057 0.000 0.969 303 L HN 0.313 nan 8.230 nan 0.000 0.451 304 L N -1.472 119.785 121.223 0.056 0.000 2.408 304 L HA 0.054 4.393 4.340 -0.002 0.000 0.215 304 L C 0.836 177.738 176.870 0.054 0.000 1.081 304 L CA -0.008 54.867 54.840 0.058 0.000 0.840 304 L CB 0.027 42.116 42.059 0.049 0.000 1.002 304 L HN 0.166 nan 8.230 nan 0.000 0.468 305 Q N 1.310 121.133 119.800 0.039 0.000 2.301 305 Q HA 0.036 4.375 4.340 -0.002 0.000 0.262 305 Q C -1.616 174.403 176.000 0.032 0.000 1.168 305 Q CA -1.354 54.466 55.803 0.029 0.000 0.908 305 Q CB 0.454 29.201 28.738 0.014 0.000 1.348 305 Q HN 0.074 nan 8.270 nan 0.000 0.441 306 P HA -0.176 nan 4.420 nan 0.000 0.221 306 P C 1.101 178.399 177.300 -0.004 0.000 1.141 306 P CA 1.355 64.511 63.100 0.092 0.000 0.794 306 P CB 0.274 32.035 31.700 0.103 0.000 0.764 307 G N -1.488 107.296 108.800 -0.026 0.000 2.598 307 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.215 307 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.215 307 G C 0.198 175.029 174.900 -0.115 0.000 1.131 307 G CA -0.060 45.002 45.100 -0.063 0.000 0.785 307 G HN 0.405 nan 8.290 nan 0.000 0.539 308 C N 1.555 120.787 119.300 -0.112 0.000 2.349 308 C HA 0.502 4.961 4.460 -0.002 0.000 0.348 308 C C 0.722 175.569 174.990 -0.237 0.000 1.223 308 C CA -0.691 58.261 59.018 -0.111 0.000 1.746 308 C CB -0.475 27.243 27.740 -0.037 0.000 2.360 308 C HN 0.501 nan 8.230 nan 0.000 0.533 309 Q N 4.510 124.169 119.800 -0.234 0.000 2.302 309 Q HA 0.199 4.538 4.340 -0.002 0.000 0.332 309 Q C -0.451 175.516 176.000 -0.055 0.000 0.913 309 Q CA -0.352 55.278 55.803 -0.288 0.000 1.098 309 Q CB 0.801 29.357 28.738 -0.303 0.000 1.236 309 Q HN 0.768 nan 8.270 nan 0.000 0.436 310 L N 0.676 121.897 121.223 -0.004 0.000 2.367 310 L HA 0.063 4.402 4.340 -0.002 0.000 0.275 310 L C 0.850 177.774 176.870 0.089 0.000 1.129 310 L CA 0.632 55.498 54.840 0.045 0.000 0.839 310 L CB 0.754 42.838 42.059 0.042 0.000 1.133 310 L HN 0.163 nan 8.230 nan 0.000 0.453 311 E N 1.259 121.518 120.200 0.099 0.000 2.110 311 E HA 0.133 4.482 4.350 -0.002 0.000 0.193 311 E C -0.198 176.482 176.600 0.132 0.000 0.950 311 E CA 0.277 56.747 56.400 0.117 0.000 0.840 311 E CB 0.263 30.030 29.700 0.112 0.000 0.809 311 E HN 0.620 nan 8.360 nan 0.000 0.465 312 S N 1.511 117.307 115.700 0.160 0.000 2.438 312 S HA 0.408 4.877 4.470 -0.002 0.000 0.316 312 S C -0.883 173.863 174.600 0.244 0.000 1.084 312 S CA -0.589 57.751 58.200 0.233 0.000 1.107 312 S CB 1.254 64.654 63.200 0.332 0.000 0.981 312 S HN 0.087 nan 8.310 nan 0.000 0.466 313 L N 4.170 125.543 121.223 0.251 0.000 2.325 313 L HA 0.699 5.038 4.340 -0.002 0.000 0.281 313 L C -2.011 175.058 176.870 0.331 0.000 1.004 313 L CA -0.395 54.575 54.840 0.217 0.000 0.823 313 L CB 0.508 42.636 42.059 0.115 0.000 1.236 313 L HN 0.632 nan 8.230 nan 0.000 0.415 314 W N 5.710 126.947 121.300 -0.104 0.000 2.361 314 W HA 0.552 5.211 4.660 -0.002 0.000 0.314 314 W C 0.089 176.551 176.519 -0.095 0.000 1.041 314 W CA -1.183 56.096 57.345 -0.110 0.000 1.241 314 W CB 1.486 30.836 29.460 -0.184 0.000 1.279 314 W HN 0.425 nan 8.180 nan 0.000 0.436 315 V N 1.121 121.107 119.914 0.120 0.000 2.759 315 V HA 0.294 4.413 4.120 -0.002 0.000 0.342 315 V C 0.269 176.393 176.094 0.050 0.000 1.228 315 V CA -1.147 61.195 62.300 0.071 0.000 1.302 315 V CB -0.092 31.758 31.823 0.044 0.000 1.496 315 V HN 0.425 nan 8.190 nan 0.000 0.628 316 K N 1.202 121.639 120.400 0.061 0.000 2.451 316 K HA 0.200 4.519 4.320 -0.002 0.000 0.280 316 K C 0.782 177.409 176.600 0.045 0.000 1.020 316 K CA 1.042 57.347 56.287 0.030 0.000 1.008 316 K CB 0.303 32.823 32.500 0.033 0.000 0.917 316 K HN 0.787 nan 8.250 nan 0.000 0.478 317 S N 2.926 118.644 115.700 0.030 0.000 3.628 317 S HA -0.162 4.307 4.470 -0.002 0.000 0.373 317 S C -0.222 174.404 174.600 0.043 0.000 0.968 317 S CA 0.541 58.763 58.200 0.037 0.000 1.215 317 S CB -1.491 61.737 63.200 0.046 0.000 0.912 317 S HN 0.704 nan 8.310 nan 0.000 0.495 318 C N 2.325 121.646 119.300 0.034 0.000 2.557 318 C HA 0.527 4.986 4.460 -0.002 0.000 0.281 318 C C 1.268 176.271 174.990 0.021 0.000 1.490 318 C CA 0.092 59.129 59.018 0.031 0.000 1.771 318 C CB -1.453 26.305 27.740 0.029 0.000 2.887 318 C HN 0.937 nan 8.230 nan 0.000 0.527 319 S N 1.164 116.876 115.700 0.021 0.000 3.559 319 S HA -0.174 4.295 4.470 -0.002 0.000 0.369 319 S C 0.011 174.619 174.600 0.013 0.000 0.987 319 S CA 0.575 58.785 58.200 0.016 0.000 1.187 319 S CB -1.414 61.794 63.200 0.013 0.000 0.914 319 S HN 0.701 nan 8.310 nan 0.000 0.480 320 L N 0.573 121.805 121.223 0.015 0.000 2.358 320 L HA 0.789 5.128 4.340 -0.002 0.000 0.268 320 L C 0.904 177.784 176.870 0.016 0.000 1.032 320 L CA -0.530 54.319 54.840 0.015 0.000 0.805 320 L CB 1.549 43.618 42.059 0.016 0.000 1.253 320 L HN 0.429 nan 8.230 nan 0.000 0.452 321 T N -3.225 111.341 114.554 0.019 0.000 2.696 321 T HA 0.504 4.853 4.350 -0.002 0.000 0.291 321 T C 0.743 175.457 174.700 0.024 0.000 1.095 321 T CA -0.114 61.997 62.100 0.019 0.000 1.026 321 T CB 1.249 70.128 68.868 0.018 0.000 1.390 321 T HN 0.505 nan 8.240 nan 0.000 0.513 322 A N 0.472 123.305 122.820 0.022 0.000 1.958 322 A HA 0.117 4.436 4.320 -0.002 0.000 0.221 322 A C 2.528 180.132 177.584 0.034 0.000 1.178 322 A CA 2.496 54.547 52.037 0.024 0.000 0.642 322 A CB -1.679 17.332 19.000 0.018 0.000 0.816 322 A HN 1.529 nan 8.150 nan 0.000 0.453 323 A N -0.661 122.182 122.820 0.038 0.000 2.194 323 A HA -0.169 4.150 4.320 -0.002 0.000 0.220 323 A C 2.184 179.826 177.584 0.098 0.000 1.162 323 A CA 1.825 53.896 52.037 0.057 0.000 0.674 323 A CB -1.376 17.654 19.000 0.049 0.000 0.789 323 A HN 1.286 nan 8.150 nan 0.000 0.470 324 C N -4.012 115.339 119.300 0.084 0.000 2.674 324 C HA 0.153 4.612 4.460 -0.002 0.000 0.276 324 C C 2.389 177.453 174.990 0.124 0.000 1.300 324 C CA 0.128 59.215 59.018 0.115 0.000 1.732 324 C CB -1.597 26.177 27.740 0.057 0.000 2.076 324 C HN 0.598 nan 8.230 nan 0.000 0.548 325 C N 1.063 120.407 119.300 0.073 0.000 2.411 325 C HA -0.164 4.295 4.460 -0.002 0.000 0.279 325 C C 2.983 177.993 174.990 0.033 0.000 1.288 325 C CA 1.914 60.961 59.018 0.047 0.000 1.764 325 C CB -1.665 26.091 27.740 0.027 0.000 1.974 325 C HN 0.780 nan 8.230 nan 0.000 0.498 326 Q N -0.253 119.557 119.800 0.016 0.000 2.124 326 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 326 Q C 1.718 177.646 176.000 -0.121 0.000 0.977 326 Q CA 1.842 57.605 55.803 -0.066 0.000 0.850 326 Q CB -0.079 28.587 28.738 -0.119 0.000 0.901 326 Q HN 0.796 nan 8.270 nan 0.000 0.429 327 H N -1.298 117.776 119.070 0.007 0.000 2.355 327 H HA -0.009 4.546 4.556 -0.002 0.000 0.303 327 H C 2.096 177.430 175.328 0.010 0.000 1.061 327 H CA 1.286 57.340 56.048 0.009 0.000 1.368 327 H CB 0.140 29.907 29.762 0.009 0.000 1.412 327 H HN 0.014 nan 8.280 nan 0.000 0.523 328 V N 0.757 120.757 119.914 0.143 0.000 2.282 328 V HA -0.322 3.797 4.120 -0.002 0.000 0.249 328 V C 2.545 178.670 176.094 0.051 0.000 1.057 328 V CA 2.191 64.540 62.300 0.081 0.000 1.032 328 V CB -0.793 31.065 31.823 0.058 0.000 0.645 328 V HN 0.632 nan 8.190 nan 0.000 0.447 329 S N -0.061 115.659 115.700 0.033 0.000 2.368 329 S HA -0.127 4.342 4.470 -0.002 0.000 0.224 329 S C 1.997 176.602 174.600 0.009 0.000 1.029 329 S CA 1.493 59.701 58.200 0.014 0.000 0.988 329 S CB -0.658 62.542 63.200 0.000 0.000 0.838 329 S HN 0.485 nan 8.310 nan 0.000 0.462 330 L N 0.935 122.159 121.223 0.002 0.000 2.042 330 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 330 L C 3.048 179.931 176.870 0.020 0.000 1.076 330 L CA 1.942 56.781 54.840 -0.001 0.000 0.749 330 L CB -0.607 41.440 42.059 -0.020 0.000 0.893 330 L HN 0.424 nan 8.230 nan 0.000 0.432 331 M N -0.012 119.612 119.600 0.040 0.000 2.065 331 M HA -0.242 4.237 4.480 -0.002 0.000 0.259 331 M C 2.372 178.693 176.300 0.035 0.000 1.069 331 M CA 2.025 57.353 55.300 0.046 0.000 1.110 331 M CB -0.465 32.171 32.600 0.060 0.000 1.328 331 M HN 0.232 nan 8.290 nan 0.000 0.405 332 L N 0.436 121.677 121.223 0.030 0.000 2.089 332 L HA -0.254 4.085 4.340 -0.002 0.000 0.213 332 L C 2.616 179.494 176.870 0.013 0.000 1.079 332 L CA 2.161 57.014 54.840 0.022 0.000 0.758 332 L CB -1.090 40.980 42.059 0.018 0.000 0.891 332 L HN 0.558 nan 8.230 nan 0.000 0.433 333 T N -4.473 110.086 114.554 0.010 0.000 2.896 333 T HA -0.159 4.190 4.350 -0.002 0.000 0.263 333 T C 1.806 176.508 174.700 0.002 0.000 1.050 333 T CA 0.628 62.730 62.100 0.003 0.000 1.140 333 T CB -0.015 68.853 68.868 0.000 0.000 0.877 333 T HN 0.245 nan 8.240 nan 0.000 0.457 334 Q N 0.951 120.756 119.800 0.009 0.000 2.376 334 Q HA 0.167 4.506 4.340 -0.002 0.000 0.206 334 Q C 0.679 176.686 176.000 0.011 0.000 0.921 334 Q CA -0.014 55.795 55.803 0.010 0.000 0.911 334 Q CB 0.011 28.760 28.738 0.017 0.000 1.032 334 Q HN 0.581 nan 8.270 nan 0.000 0.510 335 N N 1.755 120.467 118.700 0.021 0.000 2.420 335 N HA -0.029 4.710 4.740 -0.002 0.000 0.262 335 N C 0.008 175.505 175.510 -0.021 0.000 1.144 335 N CA 0.246 53.316 53.050 0.034 0.000 0.952 335 N CB 0.684 39.210 38.487 0.065 0.000 1.081 335 N HN -0.166 nan 8.380 nan 0.000 0.480 336 K N 3.099 123.428 120.400 -0.118 0.000 2.446 336 K HA 0.060 4.379 4.320 -0.002 0.000 0.203 336 K C -0.063 176.245 176.600 -0.486 0.000 1.027 336 K CA 0.103 56.208 56.287 -0.304 0.000 1.166 336 K CB 0.077 32.352 32.500 -0.374 0.000 0.869 336 K HN 0.666 nan 8.250 nan 0.000 0.504 337 H N -1.250 117.836 119.070 0.026 0.000 3.400 337 H HA 0.151 4.706 4.556 -0.002 0.000 0.251 337 H C -0.243 175.108 175.328 0.037 0.000 1.040 337 H CA -0.530 55.536 56.048 0.030 0.000 1.175 337 H CB 0.588 30.368 29.762 0.030 0.000 1.487 337 H HN -0.083 nan 8.280 nan 0.000 0.505 338 L N 2.135 123.439 121.223 0.134 0.000 2.313 338 L HA 0.186 4.525 4.340 -0.002 0.000 0.282 338 L C 0.105 177.019 176.870 0.073 0.000 1.092 338 L CA 0.289 55.190 54.840 0.102 0.000 0.831 338 L CB 0.446 42.557 42.059 0.087 0.000 1.159 338 L HN 0.272 nan 8.230 nan 0.000 0.442 339 L N 3.031 124.302 121.223 0.079 0.000 2.642 339 L HA 0.403 4.742 4.340 -0.002 0.000 0.233 339 L C 0.530 177.435 176.870 0.058 0.000 1.077 339 L CA -0.019 54.858 54.840 0.063 0.000 0.879 339 L CB 0.170 42.269 42.059 0.067 0.000 1.151 339 L HN 0.619 nan 8.230 nan 0.000 0.495 340 E N 1.067 121.313 120.200 0.077 0.000 2.266 340 E HA 0.516 4.865 4.350 -0.002 0.000 0.268 340 E C -1.757 174.869 176.600 0.042 0.000 0.879 340 E CA -0.681 55.753 56.400 0.057 0.000 0.762 340 E CB 2.743 32.505 29.700 0.102 0.000 1.199 340 E HN -0.108 nan 8.360 nan 0.000 0.422 341 L N 3.652 124.862 121.223 -0.022 0.000 2.504 341 L HA 0.253 4.592 4.340 -0.002 0.000 0.265 341 L C -1.323 175.480 176.870 -0.111 0.000 0.975 341 L CA -0.112 54.708 54.840 -0.033 0.000 0.864 341 L CB 1.720 43.775 42.059 -0.006 0.000 1.212 341 L HN 0.543 nan 8.230 nan 0.000 0.416 342 Q N 4.763 124.457 119.800 -0.176 0.000 2.377 342 Q HA 0.385 4.724 4.340 -0.002 0.000 0.249 342 Q C -0.092 175.846 176.000 -0.104 0.000 1.005 342 Q CA -0.112 55.544 55.803 -0.246 0.000 0.912 342 Q CB 1.194 29.625 28.738 -0.513 0.000 1.223 342 Q HN 0.748 nan 8.270 nan 0.000 0.459 343 L N 1.721 122.897 121.223 -0.078 0.000 2.959 343 L HA 0.184 4.523 4.340 -0.002 0.000 0.259 343 L C 0.101 176.952 176.870 -0.032 0.000 1.185 343 L CA -0.029 54.791 54.840 -0.034 0.000 0.998 343 L CB 0.991 43.038 42.059 -0.020 0.000 1.337 343 L HN 0.416 nan 8.230 nan 0.000 0.555 344 S N -0.381 115.287 115.700 -0.054 0.000 2.566 344 S HA 0.038 4.507 4.470 -0.002 0.000 0.280 344 S C 1.064 175.652 174.600 -0.019 0.000 1.343 344 S CA -0.052 58.123 58.200 -0.041 0.000 1.036 344 S CB 0.807 63.967 63.200 -0.067 0.000 0.866 344 S HN 0.360 nan 8.310 nan 0.000 0.526 345 S N 1.303 116.998 115.700 -0.010 0.000 3.682 345 S HA -0.144 4.325 4.470 -0.002 0.000 0.354 345 S C -0.406 174.198 174.600 0.007 0.000 1.034 345 S CA 0.355 58.556 58.200 0.001 0.000 1.084 345 S CB -1.480 61.722 63.200 0.003 0.000 0.903 345 S HN 0.714 nan 8.310 nan 0.000 0.470 346 N N 1.089 119.792 118.700 0.006 0.000 2.296 346 N HA 0.218 4.957 4.740 -0.002 0.000 0.294 346 N C -0.439 175.077 175.510 0.010 0.000 1.033 346 N CA -0.663 52.393 53.050 0.010 0.000 0.839 346 N CB 1.243 39.735 38.487 0.009 0.000 1.395 346 N HN 0.181 nan 8.380 nan 0.000 0.479 347 K N 3.033 123.440 120.400 0.012 0.000 2.081 347 K HA 0.173 4.492 4.320 -0.002 0.000 0.230 347 K C 1.015 177.622 176.600 0.012 0.000 1.199 347 K CA 0.089 56.383 56.287 0.012 0.000 1.130 347 K CB 0.031 32.539 32.500 0.012 0.000 1.386 347 K HN 0.427 nan 8.250 nan 0.000 0.280 348 L N 0.471 121.701 121.223 0.012 0.000 2.249 348 L HA 0.043 4.382 4.340 -0.002 0.000 0.207 348 L C 1.177 178.055 176.870 0.012 0.000 1.090 348 L CA 0.428 55.275 54.840 0.013 0.000 0.802 348 L CB -0.535 41.531 42.059 0.011 0.000 0.947 348 L HN 0.759 nan 8.230 nan 0.000 0.453 349 G N 0.461 109.268 108.800 0.011 0.000 2.877 349 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.279 349 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.279 349 G C 0.027 174.933 174.900 0.010 0.000 1.431 349 G CA -0.052 45.055 45.100 0.011 0.000 0.883 349 G HN 0.155 nan 8.290 nan 0.000 0.547 350 D N 0.108 120.514 120.400 0.010 0.000 2.104 350 D HA -0.161 4.478 4.640 -0.002 0.000 0.194 350 D C 2.869 179.174 176.300 0.007 0.000 0.994 350 D CA 2.393 56.398 54.000 0.009 0.000 0.830 350 D CB -0.511 40.294 40.800 0.008 0.000 0.959 350 D HN 0.717 nan 8.370 nan 0.000 0.452 351 S N -0.004 115.700 115.700 0.007 0.000 2.383 351 S HA -0.131 4.338 4.470 -0.002 0.000 0.229 351 S C 2.247 176.851 174.600 0.006 0.000 1.030 351 S CA 1.439 59.643 58.200 0.006 0.000 1.002 351 S CB -1.019 62.185 63.200 0.007 0.000 0.829 351 S HN 0.295 nan 8.310 nan 0.000 0.467 352 G N 2.138 110.944 108.800 0.009 0.000 2.402 352 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.216 352 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.216 352 G C 1.338 176.243 174.900 0.008 0.000 1.162 352 G CA 0.823 45.929 45.100 0.010 0.000 0.777 352 G HN 0.436 nan 8.290 nan 0.000 0.539 353 I N 1.092 121.666 120.570 0.007 0.000 2.163 353 I HA -0.226 3.943 4.170 -0.002 0.000 0.243 353 I C 2.665 178.784 176.117 0.003 0.000 1.085 353 I CA 1.264 62.566 61.300 0.005 0.000 1.347 353 I CB -1.276 36.727 38.000 0.005 0.000 1.044 353 I HN 0.335 nan 8.210 nan 0.000 0.408 354 Q N 0.907 120.709 119.800 0.002 0.000 2.061 354 Q HA -0.236 4.103 4.340 -0.002 0.000 0.204 354 Q C 2.077 178.076 176.000 -0.002 0.000 0.984 354 Q CA 1.889 57.692 55.803 -0.000 0.000 0.846 354 Q CB 0.026 28.764 28.738 -0.001 0.000 0.902 354 Q HN 0.560 nan 8.270 nan 0.000 0.421 355 E N 0.304 120.503 120.200 -0.001 0.000 2.118 355 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 355 E C 2.220 178.818 176.600 -0.002 0.000 0.992 355 E CA 1.122 57.520 56.400 -0.004 0.000 0.804 355 E CB -0.147 29.550 29.700 -0.004 0.000 0.741 355 E HN 0.418 nan 8.360 nan 0.000 0.458 356 L N 0.523 121.747 121.223 0.001 0.000 1.976 356 L HA -0.243 4.096 4.340 -0.002 0.000 0.209 356 L C 2.797 179.667 176.870 -0.001 0.000 1.071 356 L CA 1.143 55.985 54.840 0.002 0.000 0.746 356 L CB -0.740 41.322 42.059 0.004 0.000 0.890 356 L HN 0.298 nan 8.230 nan 0.000 0.432 357 C N -0.294 119.005 119.300 -0.002 0.000 2.391 357 C HA -0.224 4.235 4.460 -0.002 0.000 0.276 357 C C 2.858 177.845 174.990 -0.005 0.000 1.217 357 C CA 0.915 59.931 59.018 -0.003 0.000 1.766 357 C CB -1.154 26.584 27.740 -0.004 0.000 2.046 357 C HN 0.560 nan 8.230 nan 0.000 0.475 358 Q N 0.807 120.604 119.800 -0.005 0.000 2.049 358 Q HA -0.069 4.270 4.340 -0.002 0.000 0.198 358 Q C 2.602 178.599 176.000 -0.006 0.000 0.971 358 Q CA 1.605 57.404 55.803 -0.006 0.000 0.833 358 Q CB -0.417 28.316 28.738 -0.007 0.000 0.896 358 Q HN 0.739 nan 8.270 nan 0.000 0.434 359 A N 1.355 124.172 122.820 -0.005 0.000 1.865 359 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 359 A C 2.131 179.713 177.584 -0.003 0.000 1.191 359 A CA 1.282 53.316 52.037 -0.004 0.000 0.623 359 A CB -0.865 18.134 19.000 -0.002 0.000 0.826 359 A HN 0.285 nan 8.150 nan 0.000 0.444 360 L N 0.608 121.830 121.223 -0.002 0.000 2.131 360 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 360 L C 2.816 179.683 176.870 -0.004 0.000 1.092 360 L CA 1.494 56.332 54.840 -0.002 0.000 0.759 360 L CB -0.328 41.730 42.059 -0.002 0.000 0.903 360 L HN 0.614 nan 8.230 nan 0.000 0.435 361 S N -1.789 113.908 115.700 -0.005 0.000 2.555 361 S HA -0.049 4.420 4.470 -0.002 0.000 0.230 361 S C 1.033 175.629 174.600 -0.007 0.000 0.978 361 S CA 0.049 58.245 58.200 -0.006 0.000 0.934 361 S CB -0.244 62.952 63.200 -0.007 0.000 0.766 361 S HN 0.300 nan 8.310 nan 0.000 0.533 362 Q N 2.503 122.299 119.800 -0.006 0.000 2.535 362 Q HA 0.294 4.633 4.340 -0.002 0.000 0.228 362 Q C -2.363 173.633 176.000 -0.007 0.000 1.062 362 Q CA -1.588 54.211 55.803 -0.007 0.000 0.967 362 Q CB -0.347 28.387 28.738 -0.006 0.000 1.273 362 Q HN 0.285 nan 8.270 nan 0.000 0.554 363 P HA 0.051 nan 4.420 nan 0.000 0.275 363 P C 0.287 177.582 177.300 -0.009 0.000 1.227 363 P CA 0.543 63.638 63.100 -0.008 0.000 0.781 363 P CB 0.676 32.372 31.700 -0.007 0.000 0.906 364 G N 1.852 110.646 108.800 -0.010 0.000 2.179 364 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.260 364 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.260 364 G C 0.414 175.305 174.900 -0.015 0.000 0.977 364 G CA 0.494 45.586 45.100 -0.013 0.000 0.641 364 G HN 0.887 nan 8.290 nan 0.000 0.533 365 T N -1.200 113.347 114.554 -0.011 0.000 2.856 365 T HA 0.410 4.759 4.350 -0.002 0.000 0.329 365 T C 1.508 176.202 174.700 -0.011 0.000 1.094 365 T CA 1.489 63.583 62.100 -0.010 0.000 1.112 365 T CB 1.211 70.076 68.868 -0.006 0.000 1.009 365 T HN 1.165 nan 8.240 nan 0.000 0.550 366 T N -1.636 112.912 114.554 -0.009 0.000 2.980 366 T HA 0.218 4.567 4.350 -0.002 0.000 0.252 366 T C 0.631 175.333 174.700 0.003 0.000 0.962 366 T CA -0.573 61.522 62.100 -0.009 0.000 0.932 366 T CB -0.193 68.662 68.868 -0.021 0.000 1.188 366 T HN 0.469 nan 8.240 nan 0.000 0.500 367 L N 3.291 124.518 121.223 0.008 0.000 2.667 367 L HA 0.177 4.516 4.340 -0.002 0.000 0.278 367 L C 1.304 178.180 176.870 0.010 0.000 1.217 367 L CA 0.339 55.188 54.840 0.014 0.000 0.935 367 L CB 0.362 42.428 42.059 0.012 0.000 1.193 367 L HN 0.133 nan 8.230 nan 0.000 0.493 368 R N 3.230 123.740 120.500 0.016 0.000 2.206 368 R HA 0.237 4.576 4.340 -0.002 0.000 0.198 368 R C -0.556 175.749 176.300 0.008 0.000 0.986 368 R CA 0.168 56.276 56.100 0.013 0.000 1.029 368 R CB 0.396 30.707 30.300 0.020 0.000 0.966 368 R HN 0.466 nan 8.270 nan 0.000 0.487 369 V N 1.985 121.904 119.914 0.007 0.000 2.656 369 V HA 0.390 4.509 4.120 -0.002 0.000 0.307 369 V C -1.141 174.940 176.094 -0.021 0.000 1.051 369 V CA -1.045 61.250 62.300 -0.008 0.000 0.893 369 V CB 2.154 33.972 31.823 -0.009 0.000 0.999 369 V HN -0.004 nan 8.190 nan 0.000 0.426 370 L N 5.305 126.510 121.223 -0.031 0.000 2.491 370 L HA 0.683 5.022 4.340 -0.002 0.000 0.267 370 L C -0.871 175.970 176.870 -0.049 0.000 0.971 370 L CA 0.093 54.911 54.840 -0.036 0.000 0.857 370 L CB 1.323 43.370 42.059 -0.019 0.000 1.226 370 L HN 0.773 nan 8.230 nan 0.000 0.408 371 C N 5.912 125.165 119.300 -0.079 0.000 2.239 371 C HA 0.452 4.911 4.460 -0.002 0.000 0.323 371 C C 1.027 175.979 174.990 -0.063 0.000 1.205 371 C CA -0.650 58.318 59.018 -0.084 0.000 1.584 371 C CB -0.199 27.453 27.740 -0.148 0.000 2.201 371 C HN 0.765 nan 8.230 nan 0.000 0.475 372 L N 2.996 124.198 121.223 -0.035 0.000 2.978 372 L HA 0.260 4.599 4.340 -0.002 0.000 0.239 372 L C 1.461 178.323 176.870 -0.013 0.000 1.293 372 L CA 0.033 54.861 54.840 -0.021 0.000 1.085 372 L CB -0.499 41.555 42.059 -0.008 0.000 1.432 372 L HN 0.934 nan 8.230 nan 0.000 0.512 373 G N -0.382 108.403 108.800 -0.024 0.000 2.414 373 G HA2 0.007 3.966 3.960 -0.002 0.000 0.236 373 G HA3 0.007 3.966 3.960 -0.002 0.000 0.236 373 G C 0.265 175.160 174.900 -0.007 0.000 1.293 373 G CA -0.053 45.041 45.100 -0.011 0.000 0.869 373 G HN 0.576 nan 8.290 nan 0.000 0.556 374 D N -0.201 120.202 120.400 0.005 0.000 2.810 374 D HA -0.201 4.438 4.640 -0.002 0.000 0.224 374 D C 0.747 177.050 176.300 0.005 0.000 1.222 374 D CA 0.923 54.926 54.000 0.006 0.000 0.698 374 D CB -1.108 39.693 40.800 0.002 0.000 0.961 374 D HN 0.350 nan 8.370 nan 0.000 0.403 375 C N 2.219 121.523 119.300 0.007 0.000 2.976 375 C HA 0.253 4.712 4.460 -0.002 0.000 0.274 375 C C 0.632 175.629 174.990 0.011 0.000 1.487 375 C CA -0.391 58.631 59.018 0.007 0.000 1.789 375 C CB -0.649 27.093 27.740 0.004 0.000 2.771 375 C HN 0.644 nan 8.230 nan 0.000 0.551 376 E N 0.090 120.298 120.200 0.013 0.000 2.553 376 E HA -0.150 4.199 4.350 -0.002 0.000 0.264 376 E C -0.316 176.293 176.600 0.016 0.000 1.068 376 E CA 0.322 56.731 56.400 0.015 0.000 0.774 376 E CB -1.242 28.466 29.700 0.013 0.000 1.349 376 E HN 0.512 nan 8.360 nan 0.000 0.404 377 V N 1.129 121.054 119.914 0.018 0.000 2.509 377 V HA 0.335 4.454 4.120 -0.002 0.000 0.284 377 V C 1.133 177.241 176.094 0.023 0.000 1.047 377 V CA 0.485 62.796 62.300 0.018 0.000 0.952 377 V CB 1.642 33.476 31.823 0.018 0.000 0.988 377 V HN 0.388 nan 8.190 nan 0.000 0.469 378 T N 0.621 115.188 114.554 0.021 0.000 2.870 378 T HA 0.313 4.662 4.350 -0.002 0.000 0.277 378 T C 1.003 175.717 174.700 0.023 0.000 1.000 378 T CA -0.747 61.367 62.100 0.024 0.000 0.982 378 T CB 0.914 69.794 68.868 0.020 0.000 1.249 378 T HN 0.404 nan 8.240 nan 0.000 0.589 379 N N 0.772 119.486 118.700 0.023 0.000 2.137 379 N HA -0.097 4.642 4.740 -0.002 0.000 0.190 379 N C 1.952 177.468 175.510 0.011 0.000 1.017 379 N CA 1.442 54.503 53.050 0.019 0.000 0.859 379 N CB -0.700 37.798 38.487 0.017 0.000 1.002 379 N HN 0.605 nan 8.380 nan 0.000 0.428 380 S N -0.350 115.356 115.700 0.010 0.000 2.515 380 S HA 0.017 4.486 4.470 -0.002 0.000 0.231 380 S C 1.868 176.471 174.600 0.005 0.000 0.987 380 S CA 0.796 59.000 58.200 0.006 0.000 0.936 380 S CB -0.114 63.089 63.200 0.006 0.000 0.766 380 S HN 0.522 nan 8.310 nan 0.000 0.528 381 G N -0.027 108.777 108.800 0.008 0.000 2.662 381 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.212 381 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.212 381 G C 1.223 176.126 174.900 0.005 0.000 1.141 381 G CA 0.319 45.423 45.100 0.007 0.000 0.797 381 G HN 0.571 nan 8.290 nan 0.000 0.531 382 C N 0.569 119.873 119.300 0.006 0.000 2.456 382 C HA 0.079 4.538 4.460 -0.002 0.000 0.279 382 C C 3.173 178.160 174.990 -0.005 0.000 1.427 382 C CA 0.945 59.964 59.018 0.002 0.000 1.778 382 C CB -0.654 27.088 27.740 0.003 0.000 1.842 382 C HN 0.477 nan 8.230 nan 0.000 0.531 383 S N 0.780 116.478 115.700 -0.004 0.000 2.428 383 S HA -0.098 4.371 4.470 -0.002 0.000 0.230 383 S C 1.896 176.492 174.600 -0.007 0.000 1.014 383 S CA 1.822 60.018 58.200 -0.007 0.000 0.957 383 S CB -0.122 63.075 63.200 -0.006 0.000 0.784 383 S HN 0.655 nan 8.310 nan 0.000 0.499 384 S N 1.075 116.772 115.700 -0.004 0.000 2.421 384 S HA 0.270 4.739 4.470 -0.002 0.000 0.224 384 S C 1.687 176.283 174.600 -0.006 0.000 1.035 384 S CA 0.395 58.592 58.200 -0.005 0.000 0.953 384 S CB -0.278 62.921 63.200 -0.002 0.000 0.810 384 S HN 0.434 nan 8.310 nan 0.000 0.497 385 L N 1.442 122.661 121.223 -0.005 0.000 2.093 385 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 385 L C 2.779 179.642 176.870 -0.011 0.000 1.085 385 L CA 1.102 55.938 54.840 -0.006 0.000 0.755 385 L CB -0.691 41.366 42.059 -0.004 0.000 0.904 385 L HN 0.318 nan 8.230 nan 0.000 0.435 386 A N -0.153 122.660 122.820 -0.012 0.000 1.851 386 A HA -0.220 4.099 4.320 -0.002 0.000 0.216 386 A C 2.500 180.075 177.584 -0.015 0.000 1.195 386 A CA 2.260 54.287 52.037 -0.017 0.000 0.622 386 A CB -0.799 18.190 19.000 -0.018 0.000 0.831 386 A HN 0.393 nan 8.150 nan 0.000 0.444 387 S N -0.256 115.437 115.700 -0.013 0.000 2.383 387 S HA -0.176 4.293 4.470 -0.002 0.000 0.229 387 S C 1.867 176.460 174.600 -0.011 0.000 1.030 387 S CA 1.478 59.671 58.200 -0.012 0.000 1.002 387 S CB -0.598 62.596 63.200 -0.010 0.000 0.829 387 S HN 0.558 nan 8.310 nan 0.000 0.467 388 L N 1.925 123.142 121.223 -0.010 0.000 1.989 388 L HA -0.052 4.287 4.340 -0.002 0.000 0.211 388 L C 2.010 178.874 176.870 -0.011 0.000 1.071 388 L CA 1.707 56.541 54.840 -0.009 0.000 0.749 388 L CB -0.709 41.345 42.059 -0.008 0.000 0.890 388 L HN 0.238 nan 8.230 nan 0.000 0.431 389 L N -1.063 120.152 121.223 -0.013 0.000 2.187 389 L HA -0.244 4.095 4.340 -0.002 0.000 0.213 389 L C 2.395 179.256 176.870 -0.015 0.000 1.100 389 L CA 1.226 56.057 54.840 -0.015 0.000 0.765 389 L CB -0.460 41.588 42.059 -0.019 0.000 0.904 389 L HN 0.379 nan 8.230 nan 0.000 0.437 390 L N -1.200 120.014 121.223 -0.015 0.000 2.034 390 L HA -0.094 4.245 4.340 -0.002 0.000 0.203 390 L C 2.748 179.611 176.870 -0.012 0.000 1.074 390 L CA 1.168 56.000 54.840 -0.014 0.000 0.748 390 L CB -0.717 41.334 42.059 -0.014 0.000 0.905 390 L HN 0.168 nan 8.230 nan 0.000 0.439 391 A N -0.707 122.107 122.820 -0.011 0.000 2.014 391 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 391 A C 1.245 178.824 177.584 -0.009 0.000 1.163 391 A CA 0.463 52.494 52.037 -0.009 0.000 0.652 391 A CB -0.549 18.445 19.000 -0.009 0.000 0.808 391 A HN 0.447 nan 8.150 nan 0.000 0.449 392 N N -0.324 118.371 118.700 -0.009 0.000 2.514 392 N HA 0.188 4.927 4.740 -0.002 0.000 0.277 392 N C 0.356 175.862 175.510 -0.008 0.000 1.126 392 N CA -0.147 52.898 53.050 -0.008 0.000 0.978 392 N CB 0.832 39.315 38.487 -0.007 0.000 1.106 392 N HN 0.239 nan 8.380 nan 0.000 0.461 393 R N 0.755 121.251 120.500 -0.007 0.000 2.225 393 R HA 0.052 4.391 4.340 -0.002 0.000 0.194 393 R C 2.165 178.462 176.300 -0.005 0.000 0.957 393 R CA 0.544 56.640 56.100 -0.007 0.000 1.042 393 R CB 0.001 30.297 30.300 -0.007 0.000 1.004 393 R HN 0.656 nan 8.270 nan 0.000 0.509 394 S N 1.073 116.770 115.700 -0.005 0.000 2.402 394 S HA -0.002 4.467 4.470 -0.002 0.000 0.229 394 S C 0.974 175.574 174.600 -0.001 0.000 1.021 394 S CA 0.435 58.633 58.200 -0.003 0.000 0.974 394 S CB -0.304 62.894 63.200 -0.003 0.000 0.800 394 S HN 0.117 nan 8.310 nan 0.000 0.484 395 L N 2.443 123.665 121.223 -0.002 0.000 2.534 395 L HA 0.174 4.513 4.340 -0.002 0.000 0.271 395 L C 1.441 178.310 176.870 -0.002 0.000 1.178 395 L CA -0.262 54.577 54.840 -0.002 0.000 0.907 395 L CB 0.358 42.414 42.059 -0.005 0.000 1.164 395 L HN 0.276 nan 8.230 nan 0.000 0.482 396 R N 1.880 122.381 120.500 0.001 0.000 2.254 396 R HA 0.218 4.557 4.340 -0.002 0.000 0.193 396 R C 0.199 176.499 176.300 -0.001 0.000 0.929 396 R CA 0.294 56.395 56.100 0.001 0.000 1.038 396 R CB 0.454 30.758 30.300 0.007 0.000 1.009 396 R HN 0.614 nan 8.270 nan 0.000 0.512 397 E N 0.404 120.602 120.200 -0.002 0.000 2.331 397 E HA 0.353 4.702 4.350 -0.002 0.000 0.275 397 E C -1.763 174.831 176.600 -0.010 0.000 0.895 397 E CA -0.757 55.640 56.400 -0.005 0.000 0.753 397 E CB 1.674 31.372 29.700 -0.002 0.000 1.216 397 E HN -0.123 nan 8.360 nan 0.000 0.434 398 L N 4.179 125.396 121.223 -0.010 0.000 2.457 398 L HA 0.417 4.756 4.340 -0.002 0.000 0.266 398 L C -1.503 175.363 176.870 -0.007 0.000 0.979 398 L CA -0.463 54.370 54.840 -0.011 0.000 0.857 398 L CB 1.452 43.506 42.059 -0.009 0.000 1.213 398 L HN 0.468 nan 8.230 nan 0.000 0.418 399 D N 4.284 124.677 120.400 -0.012 0.000 2.210 399 D HA 0.418 5.057 4.640 -0.002 0.000 0.249 399 D C -0.083 176.221 176.300 0.007 0.000 1.078 399 D CA 0.107 54.108 54.000 0.001 0.000 0.875 399 D CB 1.444 42.237 40.800 -0.011 0.000 1.175 399 D HN 0.693 nan 8.370 nan 0.000 0.440 400 L N 2.050 123.290 121.223 0.028 0.000 3.573 400 L HA 0.131 4.470 4.340 -0.002 0.000 0.335 400 L C 0.090 176.993 176.870 0.055 0.000 1.321 400 L CA -0.197 54.663 54.840 0.034 0.000 1.009 400 L CB 0.503 42.583 42.059 0.035 0.000 1.417 400 L HN 0.215 nan 8.230 nan 0.000 0.619 401 S N 0.261 116.003 115.700 0.070 0.000 2.576 401 S HA 0.113 4.582 4.470 -0.002 0.000 0.272 401 S C 0.763 175.400 174.600 0.063 0.000 1.352 401 S CA -0.236 58.021 58.200 0.095 0.000 1.021 401 S CB 0.356 63.651 63.200 0.158 0.000 0.887 401 S HN 0.444 nan 8.310 nan 0.000 0.542 402 N N 1.585 120.320 118.700 0.058 0.000 2.738 402 N HA -0.153 4.586 4.740 -0.002 0.000 0.249 402 N C -0.935 174.593 175.510 0.031 0.000 1.047 402 N CA 0.523 53.594 53.050 0.035 0.000 0.707 402 N CB -1.101 37.398 38.487 0.020 0.000 0.937 402 N HN 0.557 nan 8.380 nan 0.000 0.545 403 N N -0.858 117.866 118.700 0.040 0.000 2.890 403 N HA 0.330 5.069 4.740 -0.002 0.000 0.317 403 N C 0.032 175.567 175.510 0.041 0.000 1.355 403 N CA -0.325 52.747 53.050 0.036 0.000 0.803 403 N CB 0.783 39.293 38.487 0.038 0.000 1.465 403 N HN 0.087 nan 8.380 nan 0.000 0.591 404 C N 1.355 120.678 119.300 0.039 0.000 2.294 404 C HA 0.362 4.821 4.460 -0.002 0.000 0.348 404 C C 0.322 175.342 174.990 0.051 0.000 1.355 404 C CA -0.339 58.705 59.018 0.042 0.000 1.774 404 C CB -1.735 26.025 27.740 0.033 0.000 2.259 404 C HN 0.189 nan 8.230 nan 0.000 0.570 405 V N 1.234 121.186 119.914 0.063 0.000 2.732 405 V HA 0.684 4.803 4.120 -0.002 0.000 0.297 405 V C 0.954 177.107 176.094 0.098 0.000 1.060 405 V CA 0.578 62.924 62.300 0.076 0.000 1.038 405 V CB 1.407 33.282 31.823 0.087 0.000 1.003 405 V HN 0.641 nan 8.190 nan 0.000 0.481 406 G N 1.798 110.650 108.800 0.088 0.000 3.183 406 G HA2 0.344 4.303 3.960 -0.002 0.000 0.247 406 G HA3 0.344 4.303 3.960 -0.002 0.000 0.247 406 G C -0.016 174.930 174.900 0.077 0.000 1.211 406 G CA -0.086 45.066 45.100 0.087 0.000 0.835 406 G HN 0.503 nan 8.290 nan 0.000 0.604 407 D N 0.755 121.174 120.400 0.031 0.000 2.087 407 D HA -0.043 4.596 4.640 -0.002 0.000 0.192 407 D C -0.139 176.151 176.300 -0.016 0.000 0.993 407 D CA 1.677 55.678 54.000 0.002 0.000 0.828 407 D CB -0.905 39.878 40.800 -0.028 0.000 0.968 407 D HN 0.159 nan 8.370 nan 0.000 0.448 408 P HA -0.102 nan 4.420 nan 0.000 0.219 408 P C 1.575 178.867 177.300 -0.014 0.000 1.146 408 P CA 1.600 64.690 63.100 -0.016 0.000 0.808 408 P CB -0.166 31.530 31.700 -0.007 0.000 0.779 409 G N 0.466 109.266 108.800 0.002 0.000 2.434 409 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.214 409 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.214 409 G C 1.714 176.605 174.900 -0.015 0.000 1.202 409 G CA 0.875 45.978 45.100 0.006 0.000 0.788 409 G HN 0.130 nan 8.290 nan 0.000 0.539 410 V N 1.423 121.324 119.914 -0.022 0.000 2.252 410 V HA -0.208 3.911 4.120 -0.002 0.000 0.249 410 V C 2.967 178.992 176.094 -0.115 0.000 1.056 410 V CA 1.806 64.052 62.300 -0.091 0.000 1.022 410 V CB -0.727 30.979 31.823 -0.195 0.000 0.641 410 V HN 0.357 nan 8.190 nan 0.000 0.445 411 L N -0.331 120.828 121.223 -0.107 0.000 2.089 411 L HA -0.331 4.008 4.340 -0.002 0.000 0.213 411 L C 2.684 179.510 176.870 -0.073 0.000 1.079 411 L CA 1.961 56.743 54.840 -0.097 0.000 0.758 411 L CB -0.727 41.287 42.059 -0.076 0.000 0.891 411 L HN 0.453 nan 8.230 nan 0.000 0.433 412 Q N -0.574 119.194 119.800 -0.053 0.000 2.297 412 Q HA -0.090 4.249 4.340 -0.002 0.000 0.204 412 Q C 2.326 178.300 176.000 -0.045 0.000 0.962 412 Q CA 0.825 56.604 55.803 -0.041 0.000 0.879 412 Q CB 0.045 28.767 28.738 -0.027 0.000 0.947 412 Q HN 0.562 nan 8.270 nan 0.000 0.462 413 L N 0.178 121.368 121.223 -0.054 0.000 2.068 413 L HA -0.131 4.208 4.340 -0.002 0.000 0.204 413 L C 2.231 179.060 176.870 -0.068 0.000 1.076 413 L CA 0.786 55.593 54.840 -0.054 0.000 0.753 413 L CB -0.356 41.669 42.059 -0.056 0.000 0.910 413 L HN 0.257 nan 8.230 nan 0.000 0.439 414 L N -0.366 120.801 121.223 -0.093 0.000 2.012 414 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 414 L C 2.712 179.539 176.870 -0.072 0.000 1.073 414 L CA 1.553 56.334 54.840 -0.099 0.000 0.748 414 L CB -1.629 40.353 42.059 -0.130 0.000 0.891 414 L HN 0.360 nan 8.230 nan 0.000 0.431 415 G N -0.132 108.631 108.800 -0.063 0.000 2.556 415 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.220 415 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.220 415 G C 1.720 176.595 174.900 -0.042 0.000 1.156 415 G CA 1.350 46.421 45.100 -0.048 0.000 0.766 415 G HN 0.417 nan 8.290 nan 0.000 0.583 416 S N 0.312 115.988 115.700 -0.040 0.000 2.406 416 S HA 0.071 4.540 4.470 -0.002 0.000 0.228 416 S C 2.307 176.886 174.600 -0.036 0.000 1.020 416 S CA 0.817 58.996 58.200 -0.034 0.000 0.965 416 S CB -0.142 63.040 63.200 -0.030 0.000 0.798 416 S HN 0.344 nan 8.310 nan 0.000 0.488 417 L N 1.180 122.376 121.223 -0.044 0.000 2.072 417 L HA 0.009 4.348 4.340 -0.002 0.000 0.205 417 L C 2.396 179.241 176.870 -0.043 0.000 1.079 417 L CA 1.112 55.926 54.840 -0.045 0.000 0.752 417 L CB -0.553 41.473 42.059 -0.056 0.000 0.906 417 L HN 0.248 nan 8.230 nan 0.000 0.436 418 E N -0.301 119.871 120.200 -0.048 0.000 2.333 418 E HA -0.129 4.220 4.350 -0.002 0.000 0.198 418 E C 0.803 177.383 176.600 -0.034 0.000 1.007 418 E CA 0.268 56.642 56.400 -0.043 0.000 0.845 418 E CB 0.184 29.855 29.700 -0.048 0.000 0.766 418 E HN 0.377 nan 8.360 nan 0.000 0.507 419 Q N -0.368 119.414 119.800 -0.031 0.000 2.631 419 Q HA 0.010 4.349 4.340 -0.002 0.000 0.210 419 Q C -1.483 174.503 176.000 -0.022 0.000 1.094 419 Q CA -0.622 55.166 55.803 -0.025 0.000 1.055 419 Q CB -0.284 28.439 28.738 -0.023 0.000 1.261 419 Q HN 0.030 nan 8.270 nan 0.000 0.615 420 P HA 0.051 nan 4.420 nan 0.000 0.218 420 P C 0.792 178.083 177.300 -0.015 0.000 1.151 420 P CA 1.007 64.097 63.100 -0.016 0.000 0.850 420 P CB 0.124 31.815 31.700 -0.014 0.000 0.801 421 G N -0.764 108.028 108.800 -0.014 0.000 2.848 421 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.208 421 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.208 421 G C 0.303 175.195 174.900 -0.013 0.000 1.152 421 G CA -0.172 44.920 45.100 -0.013 0.000 0.789 421 G HN 0.367 nan 8.290 nan 0.000 0.531 422 C N 1.702 120.993 119.300 -0.016 0.000 2.592 422 C HA 0.450 4.909 4.460 -0.002 0.000 0.408 422 C C 1.962 176.943 174.990 -0.014 0.000 1.436 422 C CA 0.078 59.086 59.018 -0.017 0.000 1.595 422 C CB -0.142 27.586 27.740 -0.021 0.000 2.487 422 C HN 0.466 nan 8.230 nan 0.000 0.610 423 A N 5.418 128.231 122.820 -0.012 0.000 2.147 423 A HA 0.235 4.554 4.320 -0.002 0.000 0.211 423 A C 0.852 178.431 177.584 -0.009 0.000 1.160 423 A CA -0.075 51.956 52.037 -0.010 0.000 0.781 423 A CB -0.253 18.742 19.000 -0.007 0.000 0.842 423 A HN 0.851 nan 8.150 nan 0.000 0.475 424 L N 0.177 121.393 121.223 -0.012 0.000 2.517 424 L HA -0.030 4.309 4.340 -0.002 0.000 0.294 424 L C 1.065 177.928 176.870 -0.011 0.000 1.264 424 L CA 1.181 56.014 54.840 -0.012 0.000 0.839 424 L CB 0.449 42.499 42.059 -0.016 0.000 1.098 424 L HN 0.474 nan 8.230 nan 0.000 0.525 425 E N 0.507 120.701 120.200 -0.009 0.000 2.406 425 E HA 0.142 4.491 4.350 -0.002 0.000 0.204 425 E C -0.438 176.155 176.600 -0.010 0.000 0.820 425 E CA 0.033 56.428 56.400 -0.008 0.000 1.136 425 E CB 0.548 30.247 29.700 -0.002 0.000 1.129 425 E HN 0.639 nan 8.360 nan 0.000 0.530 426 Q N 0.939 120.733 119.800 -0.010 0.000 2.347 426 Q HA 0.528 4.867 4.340 -0.002 0.000 0.271 426 Q C -1.528 174.463 176.000 -0.015 0.000 1.064 426 Q CA -0.702 55.093 55.803 -0.013 0.000 0.800 426 Q CB 3.000 31.734 28.738 -0.007 0.000 1.304 426 Q HN -0.032 nan 8.270 nan 0.000 0.438 427 L N 2.370 123.581 121.223 -0.020 0.000 2.342 427 L HA 0.452 4.791 4.340 -0.002 0.000 0.276 427 L C -1.493 175.368 176.870 -0.016 0.000 0.997 427 L CA -0.632 54.199 54.840 -0.016 0.000 0.838 427 L CB 1.783 43.829 42.059 -0.022 0.000 1.224 427 L HN 0.457 nan 8.230 nan 0.000 0.416 428 V N 6.889 126.798 119.914 -0.008 0.000 2.364 428 V HA 0.363 4.482 4.120 -0.002 0.000 0.272 428 V C 0.298 176.401 176.094 0.016 0.000 1.036 428 V CA -0.236 62.052 62.300 -0.020 0.000 0.880 428 V CB 1.011 32.844 31.823 0.017 0.000 0.991 428 V HN 0.649 nan 8.190 nan 0.000 0.460 429 L N 5.503 126.726 121.223 0.000 0.000 2.783 429 L HA 0.414 4.753 4.340 -0.002 0.000 0.265 429 L C -0.580 176.310 176.870 0.034 0.000 1.398 429 L CA -0.331 54.560 54.840 0.085 0.000 0.802 429 L CB 0.212 42.417 42.059 0.242 0.000 1.126 429 L HN 0.499 nan 8.230 nan 0.000 0.529 430 Y N 0.557 120.871 120.300 0.023 0.000 2.457 430 Y HA -0.023 4.526 4.550 -0.002 0.000 0.341 430 Y C 1.347 177.220 175.900 -0.046 0.000 1.240 430 Y CA 0.456 58.544 58.100 -0.019 0.000 1.437 430 Y CB 0.401 38.852 38.460 -0.016 0.000 1.328 430 Y HN 0.357 nan 8.280 nan 0.000 0.588 431 D N 0.564 121.035 120.400 0.117 0.000 2.911 431 D HA -0.197 4.442 4.640 -0.002 0.000 0.227 431 D C -0.615 175.669 176.300 -0.028 0.000 1.164 431 D CA 1.200 55.210 54.000 0.017 0.000 0.782 431 D CB -1.062 39.756 40.800 0.030 0.000 1.094 431 D HN 0.456 nan 8.370 nan 0.000 0.425 432 T N 0.360 114.850 114.554 -0.107 0.000 2.823 432 T HA 0.360 4.709 4.350 -0.002 0.000 0.279 432 T C -0.475 174.063 174.700 -0.271 0.000 0.998 432 T CA -0.494 61.546 62.100 -0.101 0.000 0.994 432 T CB 1.782 70.661 68.868 0.019 0.000 0.960 432 T HN 0.035 nan 8.240 nan 0.000 0.448 433 Y N 3.771 123.931 120.300 -0.233 0.000 2.330 433 Y HA 0.638 5.188 4.550 -0.001 0.000 0.336 433 Y C -1.335 174.542 175.900 -0.038 0.000 1.036 433 Y CA -1.779 56.169 58.100 -0.254 0.000 1.125 433 Y CB 0.759 39.148 38.460 -0.117 0.000 1.194 433 Y HN 0.806 nan 8.280 nan 0.000 0.469 434 W N 3.457 124.497 121.300 -0.433 0.000 3.137 434 W HA 0.652 5.312 4.660 -0.001 0.000 0.324 434 W C -1.485 174.741 176.519 -0.489 0.000 1.253 434 W CA -1.135 55.923 57.345 -0.479 0.000 1.183 434 W CB -0.153 29.193 29.460 -0.191 0.000 1.424 434 W HN 0.695 nan 8.180 nan 0.000 0.566 435 T N -1.266 113.255 114.554 -0.055 0.000 2.912 435 T HA 0.263 4.612 4.350 -0.002 0.000 0.280 435 T C 0.910 175.675 174.700 0.109 0.000 0.989 435 T CA -0.238 61.860 62.100 -0.004 0.000 0.995 435 T CB 1.509 70.342 68.868 -0.057 0.000 1.077 435 T HN 0.546 nan 8.240 nan 0.000 0.531 436 E N 0.984 121.237 120.200 0.088 0.000 2.113 436 E HA -0.255 4.094 4.350 -0.002 0.000 0.210 436 E C 1.913 178.532 176.600 0.031 0.000 1.040 436 E CA 2.037 58.481 56.400 0.073 0.000 0.847 436 E CB -0.523 29.209 29.700 0.053 0.000 0.755 436 E HN 0.804 nan 8.360 nan 0.000 0.459 437 E N 0.182 120.386 120.200 0.007 0.000 2.065 437 E HA -0.175 4.174 4.350 -0.002 0.000 0.201 437 E C 2.270 178.837 176.600 -0.055 0.000 1.016 437 E CA 1.577 57.964 56.400 -0.022 0.000 0.818 437 E CB -0.375 29.310 29.700 -0.025 0.000 0.749 437 E HN 0.110 nan 8.360 nan 0.000 0.453 438 V N 0.637 120.505 119.914 -0.077 0.000 2.307 438 V HA -0.220 3.899 4.120 -0.002 0.000 0.245 438 V C 2.311 178.249 176.094 -0.260 0.000 1.045 438 V CA 1.887 64.074 62.300 -0.187 0.000 1.024 438 V CB -0.598 31.083 31.823 -0.237 0.000 0.651 438 V HN 0.237 nan 8.190 nan 0.000 0.449 439 E N 0.915 121.033 120.200 -0.137 0.000 2.160 439 E HA -0.250 4.099 4.350 -0.002 0.000 0.195 439 E C 1.652 178.224 176.600 -0.047 0.000 0.991 439 E CA 1.812 58.187 56.400 -0.042 0.000 0.810 439 E CB -0.337 29.505 29.700 0.237 0.000 0.742 439 E HN 0.628 nan 8.360 nan 0.000 0.466 440 D N -0.141 120.234 120.400 -0.042 0.000 2.091 440 D HA -0.079 4.560 4.640 -0.002 0.000 0.199 440 D C 2.008 178.267 176.300 -0.068 0.000 0.980 440 D CA 0.992 54.970 54.000 -0.036 0.000 0.831 440 D CB -0.307 40.478 40.800 -0.024 0.000 0.987 440 D HN 0.132 nan 8.370 nan 0.000 0.460 441 R N 0.126 120.567 120.500 -0.098 0.000 2.159 441 R HA -0.083 4.256 4.340 -0.002 0.000 0.237 441 R C 2.127 178.344 176.300 -0.137 0.000 1.131 441 R CA 0.384 56.417 56.100 -0.111 0.000 0.982 441 R CB -0.307 29.916 30.300 -0.128 0.000 0.868 441 R HN 0.128 nan 8.270 nan 0.000 0.453 442 L N 0.037 121.151 121.223 -0.182 0.000 2.034 442 L HA -0.107 4.232 4.340 -0.002 0.000 0.203 442 L C 1.844 178.650 176.870 -0.107 0.000 1.074 442 L CA 1.700 56.419 54.840 -0.201 0.000 0.748 442 L CB -0.309 41.566 42.059 -0.307 0.000 0.905 442 L HN 0.054 nan 8.230 nan 0.000 0.439 443 Q N -0.255 119.506 119.800 -0.066 0.000 2.368 443 Q HA -0.103 4.236 4.340 -0.002 0.000 0.210 443 Q C 2.002 177.980 176.000 -0.036 0.000 0.982 443 Q CA 1.250 57.035 55.803 -0.030 0.000 0.884 443 Q CB -0.361 28.374 28.738 -0.005 0.000 0.933 443 Q HN 0.676 nan 8.270 nan 0.000 0.460 444 A N -0.087 122.703 122.820 -0.051 0.000 1.887 444 A HA -0.057 4.262 4.320 -0.002 0.000 0.212 444 A C 1.951 179.505 177.584 -0.049 0.000 1.198 444 A CA 0.676 52.686 52.037 -0.045 0.000 0.628 444 A CB -0.412 18.559 19.000 -0.049 0.000 0.847 444 A HN 0.338 nan 8.150 nan 0.000 0.449 445 L N 0.436 121.619 121.223 -0.066 0.000 2.141 445 L HA -0.017 4.322 4.340 -0.002 0.000 0.209 445 L C 1.685 178.524 176.870 -0.053 0.000 1.094 445 L CA 1.995 56.796 54.840 -0.064 0.000 0.763 445 L CB -0.759 41.249 42.059 -0.085 0.000 0.908 445 L HN 0.477 nan 8.230 nan 0.000 0.437 446 E N -0.788 119.379 120.200 -0.054 0.000 2.515 446 E HA -0.073 4.276 4.350 -0.002 0.000 0.201 446 E C 1.754 178.337 176.600 -0.027 0.000 1.071 446 E CA 0.541 56.918 56.400 -0.039 0.000 0.880 446 E CB -0.086 29.594 29.700 -0.034 0.000 0.828 446 E HN 0.723 nan 8.360 nan 0.000 0.540 447 G N 0.170 108.953 108.800 -0.028 0.000 2.556 447 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.209 447 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.209 447 G C 1.631 176.519 174.900 -0.020 0.000 1.159 447 G CA 0.187 45.275 45.100 -0.021 0.000 0.828 447 G HN 0.164 nan 8.290 nan 0.000 0.553 448 S N 0.760 116.445 115.700 -0.025 0.000 2.348 448 S HA 0.003 4.472 4.470 -0.002 0.000 0.221 448 S C 0.848 175.435 174.600 -0.021 0.000 1.033 448 S CA 0.942 59.129 58.200 -0.023 0.000 1.010 448 S CB -0.063 63.120 63.200 -0.027 0.000 0.891 448 S HN 0.314 nan 8.310 nan 0.000 0.442 449 K N 1.909 122.295 120.400 -0.024 0.000 2.527 449 K HA 0.276 4.595 4.320 -0.002 0.000 0.240 449 K C -2.378 174.210 176.600 -0.020 0.000 0.989 449 K CA -1.788 54.487 56.287 -0.021 0.000 0.985 449 K CB 1.825 34.311 32.500 -0.024 0.000 1.221 449 K HN 0.089 nan 8.250 nan 0.000 0.458 450 P HA -0.034 nan 4.420 nan 0.000 0.235 450 P C 0.742 178.036 177.300 -0.010 0.000 1.177 450 P CA 0.538 63.631 63.100 -0.012 0.000 0.785 450 P CB 0.421 32.116 31.700 -0.009 0.000 0.885 451 G N 0.351 109.145 108.800 -0.010 0.000 3.327 451 G HA2 0.283 4.242 3.960 -0.002 0.000 0.240 451 G HA3 0.283 4.242 3.960 -0.002 0.000 0.240 451 G C -0.032 174.862 174.900 -0.010 0.000 1.222 451 G CA 0.023 45.119 45.100 -0.007 0.000 0.871 451 G HN 0.276 nan 8.290 nan 0.000 0.525 452 L N -0.797 120.417 121.223 -0.014 0.000 2.406 452 L HA 0.690 5.029 4.340 -0.002 0.000 0.272 452 L C -0.605 176.253 176.870 -0.020 0.000 0.980 452 L CA -1.135 53.694 54.840 -0.018 0.000 0.831 452 L CB 1.692 43.736 42.059 -0.025 0.000 1.253 452 L HN -0.096 nan 8.230 nan 0.000 0.406 453 R N 3.438 123.927 120.500 -0.018 0.000 2.460 453 R HA 0.783 5.122 4.340 -0.002 0.000 0.303 453 R C -1.402 174.882 176.300 -0.028 0.000 0.968 453 R CA -0.855 55.233 56.100 -0.020 0.000 0.889 453 R CB 2.233 32.525 30.300 -0.014 0.000 1.123 453 R HN 0.551 nan 8.270 nan 0.000 0.455 454 V N 5.964 125.861 119.914 -0.029 0.000 2.325 454 V HA 0.347 4.466 4.120 -0.002 0.000 0.280 454 V C -0.127 175.955 176.094 -0.019 0.000 1.016 454 V CA -0.525 61.759 62.300 -0.027 0.000 0.818 454 V CB 1.238 33.034 31.823 -0.044 0.000 1.019 454 V HN 0.612 nan 8.190 nan 0.000 0.434 455 I N 4.663 125.187 120.570 -0.077 0.000 2.499 455 I HA 0.745 4.914 4.170 -0.002 0.000 0.296 455 I C 0.463 176.379 176.117 -0.335 0.000 0.992 455 I CA 0.209 61.388 61.300 -0.201 0.000 1.297 455 I CB 1.796 39.625 38.000 -0.285 0.000 1.410 455 I HN 0.750 nan 8.210 nan 0.000 0.507 456 S N 0.000 115.455 115.700 -0.409 0.000 2.498 456 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 456 S CA 0.000 57.979 58.200 -0.368 0.000 1.107 456 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 456 S HN 0.000 nan 8.310 nan 0.000 0.517