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 2a7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTVKKLYFIP AGRCMLDHSS VNSALTPGKL LNLPVWCYLL ETEEGPILVD DATA SEQUENCE TGMPESAVNN EGLFNGTFVE GQILPKMTEE DRIVNILKRV GYEPDDLLYI DATA SEQUENCE ISSHLHFDHA GGNGAFTNTP IIVQRTEYEA ALHREEYMKE CILPHLNYKI DATA SEQUENCE IEGDYEVVPG VQLLYTPGHS PGHQSLFIET EQSGSVLLTI DASYTKENFE DATA SEQUENCE DEVPFAGFDP ELALSSIKRL KEVVKKEKPI IFFGHDIEQE KSCRVFPEYI 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 T N -0.914 113.640 114.554 0.001 0.000 2.942 2 T HA 0.736 5.086 4.350 -0.001 0.000 0.289 2 T C -0.048 174.644 174.700 -0.013 0.000 1.044 2 T CA -0.768 61.330 62.100 -0.004 0.000 1.023 2 T CB 2.320 71.185 68.868 -0.004 0.000 1.123 2 T HN -0.077 nan 8.240 nan 0.000 0.512 3 V N 2.978 122.878 119.914 -0.023 0.000 2.637 3 V HA 0.136 4.255 4.120 -0.001 0.000 0.296 3 V C 1.595 177.660 176.094 -0.048 0.000 1.046 3 V CA -0.101 62.178 62.300 -0.035 0.000 1.066 3 V CB 0.635 32.430 31.823 -0.048 0.000 0.968 3 V HN 0.914 nan 8.190 nan 0.000 0.483 4 K N 3.048 123.410 120.400 -0.063 0.000 2.031 4 K HA 0.043 4.362 4.320 -0.001 0.000 0.205 4 K C 0.119 176.606 176.600 -0.189 0.000 1.049 4 K CA 1.136 57.366 56.287 -0.094 0.000 0.939 4 K CB 0.071 32.519 32.500 -0.088 0.000 0.717 4 K HN 0.549 nan 8.250 nan 0.000 0.438 5 K N 0.622 120.868 120.400 -0.258 0.000 2.501 5 K HA 0.346 4.665 4.320 -0.001 0.000 0.252 5 K C -1.522 174.904 176.600 -0.291 0.000 0.934 5 K CA -0.459 55.545 56.287 -0.472 0.000 0.797 5 K CB 2.521 34.401 32.500 -1.033 0.000 1.270 5 K HN -0.067 nan 8.250 nan 0.000 0.431 6 L N 3.865 124.972 121.223 -0.194 0.000 2.319 6 L HA 0.478 4.817 4.340 -0.001 0.000 0.281 6 L C -1.599 175.280 176.870 0.015 0.000 1.005 6 L CA -0.727 54.071 54.840 -0.071 0.000 0.828 6 L CB 0.545 42.580 42.059 -0.039 0.000 1.227 6 L HN 0.624 nan 8.230 nan 0.000 0.415 7 Y N 4.116 124.539 120.300 0.206 0.000 2.341 7 Y HA 0.395 4.945 4.550 -0.001 0.000 0.337 7 Y C -0.433 175.629 175.900 0.270 0.000 1.014 7 Y CA -0.413 57.881 58.100 0.324 0.000 1.111 7 Y CB 1.521 40.210 38.460 0.383 0.000 1.194 7 Y HN 0.401 nan 8.280 nan 0.000 0.462 8 F N 4.300 124.399 119.950 0.248 0.000 2.391 8 F HA 0.434 4.960 4.527 -0.001 0.000 0.359 8 F C -0.163 175.798 175.800 0.267 0.000 1.122 8 F CA -0.896 57.151 58.000 0.078 0.000 1.120 8 F CB 0.510 39.403 39.000 -0.178 0.000 1.142 8 F HN 0.234 nan 8.300 nan 0.000 0.483 9 I N 6.060 126.815 120.570 0.308 0.000 2.390 9 I HA 0.297 4.466 4.170 -0.001 0.000 0.283 9 I C -2.438 173.773 176.117 0.156 0.000 1.016 9 I CA -2.284 59.143 61.300 0.212 0.000 1.151 9 I CB 1.513 39.517 38.000 0.006 0.000 1.293 9 I HN 0.283 nan 8.210 nan 0.000 0.458 10 P HA 0.006 nan 4.420 nan 0.000 0.264 10 P C -0.195 176.996 177.300 -0.180 0.000 1.193 10 P CA 0.076 63.039 63.100 -0.227 0.000 0.763 10 P CB 0.755 32.333 31.700 -0.204 0.000 0.810 11 A N 3.427 126.104 122.820 -0.239 0.000 2.956 11 A HA 0.627 4.946 4.320 -0.001 0.000 0.294 11 A C 0.719 178.199 177.584 -0.174 0.000 0.993 11 A CA 0.168 52.103 52.037 -0.170 0.000 1.032 11 A CB -0.713 18.198 19.000 -0.148 0.000 1.129 11 A HN 0.756 nan 8.150 nan 0.000 0.505 12 G N 0.250 108.946 108.800 -0.174 0.000 2.660 12 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.215 12 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.215 12 G C -0.482 174.311 174.900 -0.179 0.000 1.345 12 G CA -0.380 44.634 45.100 -0.144 0.000 0.877 12 G HN 0.783 nan 8.290 nan 0.000 0.549 13 R N -1.974 118.451 120.500 -0.124 0.000 2.831 13 R HA 0.737 5.076 4.340 -0.001 0.000 0.266 13 R C -1.249 175.018 176.300 -0.055 0.000 1.051 13 R CA -0.186 55.847 56.100 -0.111 0.000 0.943 13 R CB 1.858 32.103 30.300 -0.090 0.000 1.228 13 R HN 1.179 nan 8.270 nan 0.000 0.467 14 C N 1.979 121.258 119.300 -0.036 0.000 2.811 14 C HA 0.485 4.944 4.460 -0.001 0.000 0.352 14 C C -1.105 173.896 174.990 0.019 0.000 1.098 14 C CA -0.747 58.289 59.018 0.030 0.000 1.295 14 C CB 1.413 29.183 27.740 0.050 0.000 1.758 14 C HN 0.677 nan 8.230 nan 0.000 0.488 15 M N 6.199 125.826 119.600 0.046 0.000 2.185 15 M HA 0.483 4.963 4.480 -0.001 0.000 0.357 15 M C -0.479 175.842 176.300 0.035 0.000 1.260 15 M CA 0.308 55.627 55.300 0.031 0.000 1.124 15 M CB 0.376 32.993 32.600 0.028 0.000 1.600 15 M HN 0.538 nan 8.290 nan 0.000 0.467 16 L N 0.911 122.153 121.223 0.032 0.000 2.371 16 L HA 0.451 4.791 4.340 -0.001 0.000 0.262 16 L C -0.226 176.684 176.870 0.066 0.000 1.006 16 L CA -1.087 53.781 54.840 0.046 0.000 0.818 16 L CB 2.344 44.447 42.059 0.072 0.000 1.354 16 L HN 0.559 nan 8.230 nan 0.000 0.415 17 D N -0.572 119.871 120.400 0.071 0.000 2.443 17 D HA -0.033 4.607 4.640 -0.001 0.000 0.239 17 D C 1.393 177.819 176.300 0.209 0.000 1.136 17 D CA 0.320 54.390 54.000 0.116 0.000 0.879 17 D CB 0.698 41.562 40.800 0.107 0.000 1.195 17 D HN 0.637 nan 8.370 nan 0.000 0.443 18 H N 0.371 119.471 119.070 0.049 0.000 2.518 18 H HA -0.090 4.466 4.556 -0.001 0.000 0.289 18 H C 1.514 176.885 175.328 0.071 0.000 1.051 18 H CA 0.751 56.837 56.048 0.063 0.000 1.280 18 H CB 0.015 29.807 29.762 0.049 0.000 1.380 18 H HN 0.270 nan 8.280 nan 0.000 0.566 19 S N 0.937 116.687 115.700 0.082 0.000 2.507 19 S HA -0.174 4.295 4.470 -0.001 0.000 0.235 19 S C 2.148 176.784 174.600 0.060 0.000 0.988 19 S CA 0.579 58.772 58.200 -0.012 0.000 0.944 19 S CB -0.254 62.945 63.200 -0.001 0.000 0.762 19 S HN 0.648 nan 8.310 nan 0.000 0.526 20 S N 1.859 117.639 115.700 0.133 0.000 2.428 20 S HA -0.043 4.426 4.470 -0.001 0.000 0.230 20 S C 1.814 176.554 174.600 0.234 0.000 1.014 20 S CA 0.723 59.041 58.200 0.196 0.000 0.957 20 S CB -0.803 62.574 63.200 0.294 0.000 0.784 20 S HN 0.911 nan 8.310 nan 0.000 0.499 21 V N -1.768 118.285 119.914 0.232 0.000 3.590 21 V HA 0.429 4.549 4.120 -0.001 0.000 0.265 21 V C 0.291 176.456 176.094 0.118 0.000 1.239 21 V CA 0.394 62.826 62.300 0.220 0.000 1.117 21 V CB -0.741 31.219 31.823 0.229 0.000 0.818 21 V HN 0.460 nan 8.190 nan 0.000 0.451 22 N N 0.044 118.787 118.700 0.071 0.000 2.664 22 N HA 0.252 4.991 4.740 -0.001 0.000 0.268 22 N C 0.372 175.872 175.510 -0.017 0.000 1.222 22 N CA 0.410 53.473 53.050 0.021 0.000 0.805 22 N CB 1.531 40.008 38.487 -0.018 0.000 1.399 22 N HN 0.080 nan 8.380 nan 0.000 0.547 23 S N 0.965 116.666 115.700 0.001 0.000 2.465 23 S HA -0.100 4.369 4.470 -0.001 0.000 0.241 23 S C 1.648 176.224 174.600 -0.040 0.000 1.000 23 S CA 1.189 59.375 58.200 -0.023 0.000 0.964 23 S CB 0.071 63.252 63.200 -0.031 0.000 0.763 23 S HN 0.681 nan 8.310 nan 0.000 0.512 24 A N 0.639 123.432 122.820 -0.045 0.000 2.123 24 A HA 0.306 4.625 4.320 -0.001 0.000 0.214 24 A C 0.808 178.347 177.584 -0.075 0.000 1.152 24 A CA 0.111 52.119 52.037 -0.048 0.000 0.728 24 A CB -0.209 18.769 19.000 -0.037 0.000 0.814 24 A HN 0.403 nan 8.150 nan 0.000 0.464 25 L N 0.958 122.103 121.223 -0.131 0.000 2.439 25 L HA 0.130 4.469 4.340 -0.001 0.000 0.269 25 L C 0.138 176.905 176.870 -0.171 0.000 1.179 25 L CA -0.288 54.411 54.840 -0.235 0.000 0.828 25 L CB 0.721 42.457 42.059 -0.539 0.000 1.106 25 L HN 0.038 nan 8.230 nan 0.000 0.467 26 T N 3.611 118.109 114.554 -0.092 0.000 2.761 26 T HA 0.207 4.556 4.350 -0.001 0.000 0.296 26 T C -2.213 172.571 174.700 0.140 0.000 0.934 26 T CA -0.956 61.156 62.100 0.021 0.000 1.091 26 T CB 0.683 69.580 68.868 0.048 0.000 0.896 26 T HN 0.329 nan 8.240 nan 0.000 0.515 27 P HA 0.295 nan 4.420 nan 0.000 0.265 27 P C 0.911 178.298 177.300 0.145 0.000 1.187 27 P CA 0.488 63.685 63.100 0.162 0.000 0.766 27 P CB 0.447 32.194 31.700 0.078 0.000 0.820 28 G N 0.889 109.753 108.800 0.108 0.000 3.288 28 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.219 28 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.219 28 G C -0.393 174.441 174.900 -0.110 0.000 0.944 28 G CA -0.404 44.701 45.100 0.009 0.000 0.854 28 G HN 0.426 nan 8.290 nan 0.000 0.632 29 K N 1.284 121.510 120.400 -0.291 0.000 2.507 29 K HA 0.535 4.855 4.320 -0.001 0.000 0.252 29 K C -0.592 175.843 176.600 -0.275 0.000 0.943 29 K CA -0.663 55.377 56.287 -0.411 0.000 0.808 29 K CB 2.402 34.441 32.500 -0.767 0.000 1.142 29 K HN 0.023 nan 8.250 nan 0.000 0.426 30 L N 3.397 124.547 121.223 -0.122 0.000 2.395 30 L HA 0.461 4.800 4.340 -0.001 0.000 0.269 30 L C 0.233 177.088 176.870 -0.026 0.000 1.133 30 L CA -0.448 54.367 54.840 -0.042 0.000 0.812 30 L CB 0.393 42.440 42.059 -0.021 0.000 1.125 30 L HN 0.460 nan 8.230 nan 0.000 0.452 31 L N 2.619 123.855 121.223 0.022 0.000 2.333 31 L HA 0.387 4.727 4.340 -0.001 0.000 0.280 31 L C 0.299 177.185 176.870 0.026 0.000 1.004 31 L CA -0.314 54.549 54.840 0.037 0.000 0.820 31 L CB 1.738 43.847 42.059 0.083 0.000 1.247 31 L HN 0.586 nan 8.230 nan 0.000 0.416 32 N N 3.913 122.623 118.700 0.017 0.000 2.555 32 N HA 0.339 5.079 4.740 -0.001 0.000 0.244 32 N C -0.960 174.552 175.510 0.003 0.000 1.114 32 N CA -0.405 52.648 53.050 0.005 0.000 0.963 32 N CB 0.441 38.926 38.487 -0.002 0.000 1.276 32 N HN 0.458 nan 8.380 nan 0.000 0.510 33 L N 4.411 125.630 121.223 -0.006 0.000 2.357 33 L HA 0.521 4.860 4.340 -0.001 0.000 0.273 33 L C -1.885 174.966 176.870 -0.032 0.000 1.080 33 L CA -2.104 52.737 54.840 0.003 0.000 0.803 33 L CB 1.318 43.354 42.059 -0.039 0.000 1.174 33 L HN 0.387 nan 8.230 nan 0.000 0.443 34 P HA 0.098 nan 4.420 nan 0.000 0.275 34 P C -0.846 176.296 177.300 -0.265 0.000 1.227 34 P CA -0.180 62.749 63.100 -0.285 0.000 0.781 34 P CB 1.353 32.779 31.700 -0.456 0.000 0.906 35 V N 4.071 123.743 119.914 -0.402 0.000 2.435 35 V HA 0.337 4.456 4.120 -0.001 0.000 0.290 35 V C -0.307 175.475 176.094 -0.520 0.000 1.030 35 V CA -0.257 61.850 62.300 -0.321 0.000 0.881 35 V CB 0.898 32.575 31.823 -0.244 0.000 0.983 35 V HN 0.575 nan 8.190 nan 0.000 0.445 36 W N 2.972 124.141 121.300 -0.218 0.000 2.689 36 W HA 0.703 5.362 4.660 -0.001 0.000 0.340 36 W C -0.320 175.954 176.519 -0.409 0.000 1.060 36 W CA -0.405 56.727 57.345 -0.355 0.000 1.218 36 W CB 1.771 30.911 29.460 -0.533 0.000 1.410 36 W HN 0.503 nan 8.180 nan 0.000 0.528 37 C N 1.064 120.261 119.300 -0.171 0.000 2.771 37 C HA 0.709 5.169 4.460 -0.001 0.000 0.333 37 C C -1.104 173.616 174.990 -0.450 0.000 1.267 37 C CA -1.107 57.783 59.018 -0.212 0.000 1.721 37 C CB 0.932 28.633 27.740 -0.065 0.000 2.222 37 C HN 0.571 nan 8.230 nan 0.000 0.485 38 Y N 0.617 120.894 120.300 -0.038 0.000 2.477 38 Y HA 0.684 5.233 4.550 -0.001 0.000 0.347 38 Y C -0.334 175.548 175.900 -0.031 0.000 0.981 38 Y CA -1.006 57.028 58.100 -0.109 0.000 1.033 38 Y CB 1.084 39.365 38.460 -0.298 0.000 1.245 38 Y HN 0.337 nan 8.280 nan 0.000 0.455 39 L N 4.566 125.914 121.223 0.210 0.000 2.333 39 L HA 0.553 4.892 4.340 -0.001 0.000 0.280 39 L C -1.752 175.249 176.870 0.219 0.000 1.004 39 L CA -0.870 54.090 54.840 0.199 0.000 0.820 39 L CB 1.408 43.614 42.059 0.245 0.000 1.247 39 L HN 0.608 nan 8.230 nan 0.000 0.416 40 L N 4.851 126.135 121.223 0.102 0.000 2.305 40 L HA 0.404 4.743 4.340 -0.001 0.000 0.284 40 L C 0.241 177.142 176.870 0.051 0.000 1.013 40 L CA -0.067 54.801 54.840 0.048 0.000 0.819 40 L CB 1.528 43.587 42.059 0.000 0.000 1.227 40 L HN 0.502 nan 8.230 nan 0.000 0.417 41 E N 2.113 122.341 120.200 0.047 0.000 2.130 41 E HA 0.438 4.787 4.350 -0.001 0.000 0.284 41 E C -0.186 176.412 176.600 -0.003 0.000 1.018 41 E CA -0.271 56.155 56.400 0.044 0.000 0.817 41 E CB 1.099 30.845 29.700 0.076 0.000 1.078 41 E HN 0.638 nan 8.360 nan 0.000 0.396 42 T N -0.702 113.855 114.554 0.006 0.000 2.930 42 T HA 0.210 4.560 4.350 -0.001 0.000 0.290 42 T C 0.983 175.687 174.700 0.006 0.000 1.052 42 T CA -0.822 61.279 62.100 0.002 0.000 1.017 42 T CB 1.765 70.640 68.868 0.013 0.000 1.137 42 T HN 0.441 nan 8.240 nan 0.000 0.511 43 E N 0.034 120.237 120.200 0.005 0.000 2.160 43 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 43 E C 1.353 177.958 176.600 0.007 0.000 0.991 43 E CA 1.554 57.958 56.400 0.006 0.000 0.810 43 E CB 0.037 29.740 29.700 0.006 0.000 0.742 43 E HN 0.748 nan 8.360 nan 0.000 0.466 44 E N -0.930 119.275 120.200 0.009 0.000 2.442 44 E HA 0.207 4.556 4.350 -0.001 0.000 0.195 44 E C 0.330 176.918 176.600 -0.020 0.000 1.030 44 E CA 0.551 56.952 56.400 0.001 0.000 0.869 44 E CB 1.179 30.892 29.700 0.021 0.000 0.857 44 E HN 0.309 nan 8.360 nan 0.000 0.505 45 G N 0.293 109.083 108.800 -0.016 0.000 2.351 45 G HA2 0.013 3.972 3.960 -0.001 0.000 0.353 45 G HA3 0.013 3.972 3.960 -0.001 0.000 0.353 45 G C -3.067 171.801 174.900 -0.053 0.000 1.358 45 G CA -1.027 44.050 45.100 -0.038 0.000 0.995 45 G HN -0.138 nan 8.290 nan 0.000 0.611 46 P HA 0.611 nan 4.420 nan 0.000 0.284 46 P C -0.514 176.691 177.300 -0.159 0.000 1.253 46 P CA -0.215 62.777 63.100 -0.181 0.000 0.800 46 P CB 1.311 32.700 31.700 -0.517 0.000 0.961 47 I N 3.025 123.545 120.570 -0.083 0.000 2.498 47 I HA 0.319 4.488 4.170 -0.001 0.000 0.290 47 I C -0.232 175.856 176.117 -0.048 0.000 1.032 47 I CA -1.120 60.160 61.300 -0.032 0.000 1.073 47 I CB 2.181 40.212 38.000 0.051 0.000 1.251 47 I HN 0.176 nan 8.210 nan 0.000 0.426 48 L N 8.007 129.179 121.223 -0.084 0.000 2.296 48 L HA 0.552 4.891 4.340 -0.001 0.000 0.286 48 L C -0.828 176.011 176.870 -0.051 0.000 1.023 48 L CA -0.355 54.435 54.840 -0.084 0.000 0.812 48 L CB 1.644 43.592 42.059 -0.186 0.000 1.223 48 L HN 0.303 nan 8.230 nan 0.000 0.421 49 V N 5.240 125.173 119.914 0.031 0.000 2.333 49 V HA 0.499 4.618 4.120 -0.001 0.000 0.274 49 V C -0.734 175.440 176.094 0.133 0.000 1.028 49 V CA -0.573 61.778 62.300 0.085 0.000 0.851 49 V CB 0.510 32.410 31.823 0.128 0.000 1.000 49 V HN 0.932 nan 8.190 nan 0.000 0.456 50 D N 3.042 123.496 120.400 0.090 0.000 10.873 50 D HA -0.156 4.483 4.640 -0.001 0.000 0.355 50 D C 0.568 176.889 176.300 0.037 0.000 3.125 50 D CA 1.328 55.391 54.000 0.105 0.000 2.637 50 D CB -0.169 40.760 40.800 0.214 0.000 1.188 50 D HN 0.912 nan 8.370 nan 0.000 0.939 51 T N -1.431 113.153 114.554 0.050 0.000 3.337 51 T HA 0.554 4.903 4.350 -0.001 0.000 0.299 51 T C 0.906 175.638 174.700 0.054 0.000 0.998 51 T CA 0.899 63.047 62.100 0.081 0.000 0.948 51 T CB 0.324 69.298 68.868 0.177 0.000 1.170 51 T HN 1.596 nan 8.240 nan 0.000 0.508 52 G N 2.262 111.043 108.800 -0.031 0.000 2.645 52 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.239 52 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.239 52 G C -0.374 174.461 174.900 -0.108 0.000 1.331 52 G CA -0.145 44.897 45.100 -0.098 0.000 0.890 52 G HN 0.639 nan 8.290 nan 0.000 0.572 53 M N 2.315 121.842 119.600 -0.122 0.000 2.471 53 M HA 0.440 4.920 4.480 -0.001 0.000 0.309 53 M C -1.765 174.550 176.300 0.026 0.000 1.186 53 M CA -1.630 53.604 55.300 -0.110 0.000 1.008 53 M CB 1.687 34.206 32.600 -0.134 0.000 1.551 53 M HN 0.502 nan 8.290 nan 0.000 0.477 54 P HA -0.010 nan 4.420 nan 0.000 0.274 54 P C -0.025 177.312 177.300 0.061 0.000 1.237 54 P CA -0.072 63.091 63.100 0.104 0.000 0.793 54 P CB 0.436 32.226 31.700 0.151 0.000 0.977 55 E N 1.866 122.087 120.200 0.036 0.000 2.147 55 E HA -0.235 4.114 4.350 -0.001 0.000 0.199 55 E C 1.365 177.968 176.600 0.004 0.000 1.005 55 E CA 2.399 58.806 56.400 0.012 0.000 0.810 55 E CB -0.361 29.341 29.700 0.004 0.000 0.736 55 E HN 0.491 nan 8.360 nan 0.000 0.460 56 S N -0.055 115.648 115.700 0.004 0.000 2.442 56 S HA 0.032 4.501 4.470 -0.001 0.000 0.236 56 S C 2.024 176.597 174.600 -0.045 0.000 1.007 56 S CA 0.877 59.060 58.200 -0.029 0.000 0.965 56 S CB -0.125 63.045 63.200 -0.050 0.000 0.773 56 S HN 0.403 nan 8.310 nan 0.000 0.504 57 A N 1.080 123.899 122.820 -0.001 0.000 2.169 57 A HA 0.431 4.750 4.320 -0.001 0.000 0.212 57 A C 0.873 178.463 177.584 0.009 0.000 1.153 57 A CA -0.069 51.979 52.037 0.018 0.000 0.756 57 A CB -0.381 18.704 19.000 0.143 0.000 0.813 57 A HN 0.368 nan 8.150 nan 0.000 0.471 58 V N 2.487 122.400 119.914 -0.001 0.000 2.493 58 V HA -0.013 4.106 4.120 -0.001 0.000 0.292 58 V C 0.146 176.231 176.094 -0.014 0.000 1.016 58 V CA 0.108 62.403 62.300 -0.008 0.000 1.097 58 V CB -0.635 31.180 31.823 -0.012 0.000 0.947 58 V HN 0.724 nan 8.190 nan 0.000 0.479 59 N N 4.033 122.726 118.700 -0.012 0.000 2.716 59 N HA -0.239 4.500 4.740 -0.001 0.000 0.250 59 N C 0.208 175.707 175.510 -0.019 0.000 1.033 59 N CA 1.296 54.338 53.050 -0.014 0.000 0.727 59 N CB -1.075 37.403 38.487 -0.015 0.000 0.950 59 N HN 0.972 nan 8.380 nan 0.000 0.541 60 N N -0.225 118.462 118.700 -0.021 0.000 2.697 60 N HA 0.098 4.837 4.740 -0.001 0.000 0.253 60 N C 0.166 175.653 175.510 -0.038 0.000 1.604 60 N CA -0.217 52.810 53.050 -0.038 0.000 0.772 60 N CB 0.525 38.977 38.487 -0.058 0.000 1.267 60 N HN -0.057 nan 8.380 nan 0.000 0.510 61 E N 0.058 120.249 120.200 -0.016 0.000 2.209 61 E HA -0.084 4.265 4.350 -0.001 0.000 0.196 61 E C 1.659 178.255 176.600 -0.007 0.000 0.993 61 E CA 1.197 57.599 56.400 0.003 0.000 0.819 61 E CB 0.012 29.717 29.700 0.008 0.000 0.745 61 E HN 0.557 nan 8.360 nan 0.000 0.477 62 G N 0.066 108.847 108.800 -0.033 0.000 3.383 62 G HA2 0.006 3.965 3.960 -0.001 0.000 0.251 62 G HA3 0.006 3.965 3.960 -0.001 0.000 0.251 62 G C 1.071 175.910 174.900 -0.101 0.000 1.203 62 G CA -0.279 44.797 45.100 -0.040 0.000 0.852 62 G HN 0.141 nan 8.290 nan 0.000 0.531 63 L N -0.464 120.640 121.223 -0.198 0.000 2.081 63 L HA 0.024 4.364 4.340 -0.001 0.000 0.212 63 L C 1.671 178.228 176.870 -0.522 0.000 1.080 63 L CA 1.756 56.340 54.840 -0.428 0.000 0.754 63 L CB -0.419 41.230 42.059 -0.683 0.000 0.893 63 L HN 0.287 nan 8.230 nan 0.000 0.433 64 F N -0.821 119.051 119.950 -0.130 0.000 2.660 64 F HA 0.209 4.735 4.527 -0.001 0.000 0.302 64 F C 0.821 176.554 175.800 -0.110 0.000 1.103 64 F CA -0.901 57.006 58.000 -0.155 0.000 1.340 64 F CB -0.483 38.369 39.000 -0.247 0.000 1.048 64 F HN 0.021 nan 8.300 nan 0.000 0.551 65 N N 0.762 119.478 118.700 0.028 0.000 2.454 65 N HA 0.207 4.947 4.740 -0.001 0.000 0.254 65 N C 1.285 176.809 175.510 0.023 0.000 1.228 65 N CA 1.234 54.294 53.050 0.017 0.000 0.900 65 N CB 0.820 39.304 38.487 -0.005 0.000 1.089 65 N HN 0.404 nan 8.380 nan 0.000 0.449 66 G N -0.170 108.648 108.800 0.029 0.000 2.179 66 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.260 66 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.260 66 G C 0.386 175.328 174.900 0.070 0.000 0.977 66 G CA 0.919 46.042 45.100 0.039 0.000 0.641 66 G HN 0.904 nan 8.290 nan 0.000 0.533 67 T N -1.839 112.767 114.554 0.087 0.000 2.937 67 T HA 0.615 4.965 4.350 -0.001 0.000 0.283 67 T C 1.322 176.096 174.700 0.124 0.000 1.012 67 T CA 0.077 62.266 62.100 0.149 0.000 0.997 67 T CB 1.109 70.090 68.868 0.187 0.000 1.136 67 T HN 1.161 nan 8.240 nan 0.000 0.551 68 F N -0.003 119.948 119.950 0.001 0.000 2.641 68 F HA 0.333 4.859 4.527 -0.001 0.000 0.298 68 F C 1.057 176.829 175.800 -0.047 0.000 1.146 68 F CA -0.201 57.788 58.000 -0.020 0.000 1.464 68 F CB -0.691 38.295 39.000 -0.024 0.000 1.101 68 F HN 0.294 nan 8.300 nan 0.000 0.585 69 V N 0.730 120.247 119.914 -0.662 0.000 3.070 69 V HA 0.162 4.282 4.120 -0.001 0.000 0.345 69 V C 0.409 176.308 176.094 -0.325 0.000 1.403 69 V CA -0.473 61.417 62.300 -0.683 0.000 1.155 69 V CB -0.617 30.507 31.823 -1.164 0.000 1.140 69 V HN 0.374 nan 8.190 nan 0.000 0.505 70 E N 0.420 120.529 120.200 -0.152 0.000 2.529 70 E HA 0.235 4.585 4.350 -0.001 0.000 0.259 70 E C 1.415 177.981 176.600 -0.057 0.000 0.966 70 E CA 1.129 57.498 56.400 -0.050 0.000 0.937 70 E CB 0.314 30.006 29.700 -0.013 0.000 0.923 70 E HN 0.596 nan 8.360 nan 0.000 0.468 71 G N 3.759 112.542 108.800 -0.028 0.000 2.220 71 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.269 71 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.269 71 G C 0.778 175.653 174.900 -0.041 0.000 0.977 71 G CA 0.821 45.906 45.100 -0.024 0.000 0.634 71 G HN 0.657 nan 8.290 nan 0.000 0.539 72 Q N -0.733 119.015 119.800 -0.088 0.000 2.391 72 Q HA 0.457 4.796 4.340 -0.001 0.000 0.211 72 Q C 0.760 176.691 176.000 -0.114 0.000 0.908 72 Q CA 0.591 56.333 55.803 -0.102 0.000 0.920 72 Q CB 0.930 29.574 28.738 -0.157 0.000 1.056 72 Q HN 0.632 nan 8.270 nan 0.000 0.523 73 I N 1.329 121.812 120.570 -0.144 0.000 2.500 73 I HA 0.289 4.458 4.170 -0.001 0.000 0.286 73 I C -1.526 174.639 176.117 0.080 0.000 1.063 73 I CA -0.796 60.436 61.300 -0.113 0.000 1.062 73 I CB 1.832 39.554 38.000 -0.462 0.000 1.223 73 I HN -0.073 nan 8.210 nan 0.000 0.435 74 L N 8.518 129.811 121.223 0.116 0.000 2.388 74 L HA 0.474 4.813 4.340 -0.001 0.000 0.267 74 L C -2.396 174.574 176.870 0.168 0.000 0.995 74 L CA -1.397 53.525 54.840 0.137 0.000 0.864 74 L CB 1.509 43.609 42.059 0.067 0.000 1.216 74 L HN 0.284 nan 8.230 nan 0.000 0.430 75 P HA 0.098 nan 4.420 nan 0.000 0.271 75 P C -0.913 176.450 177.300 0.106 0.000 1.216 75 P CA -0.345 62.904 63.100 0.247 0.000 0.771 75 P CB 0.819 32.730 31.700 0.351 0.000 0.864 76 K N 3.910 124.346 120.400 0.060 0.000 2.423 76 K HA 0.419 4.738 4.320 -0.001 0.000 0.234 76 K C -0.205 176.391 176.600 -0.007 0.000 1.051 76 K CA -0.184 56.112 56.287 0.016 0.000 1.021 76 K CB 0.881 33.380 32.500 -0.002 0.000 1.474 76 K HN 0.596 nan 8.250 nan 0.000 0.474 77 M N 1.862 121.462 119.600 -0.000 0.000 2.263 77 M HA 0.240 4.719 4.480 -0.001 0.000 0.295 77 M C -0.532 175.758 176.300 -0.016 0.000 1.028 77 M CA -0.339 54.952 55.300 -0.015 0.000 0.921 77 M CB 2.014 34.613 32.600 -0.001 0.000 1.601 77 M HN 0.476 nan 8.290 nan 0.000 0.440 78 T N -0.357 114.181 114.554 -0.026 0.000 2.937 78 T HA 0.372 4.721 4.350 -0.001 0.000 0.283 78 T C 0.704 175.389 174.700 -0.025 0.000 1.012 78 T CA -0.502 61.584 62.100 -0.023 0.000 0.997 78 T CB 1.504 70.358 68.868 -0.025 0.000 1.136 78 T HN 0.748 nan 8.240 nan 0.000 0.551 79 E N 0.359 120.545 120.200 -0.023 0.000 2.130 79 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 79 E C 1.852 178.434 176.600 -0.029 0.000 0.998 79 E CA 1.818 58.204 56.400 -0.024 0.000 0.806 79 E CB -0.397 29.289 29.700 -0.022 0.000 0.738 79 E HN 0.803 nan 8.360 nan 0.000 0.459 80 E N -0.342 119.839 120.200 -0.031 0.000 2.265 80 E HA -0.152 4.198 4.350 -0.001 0.000 0.196 80 E C 0.831 177.403 176.600 -0.046 0.000 0.996 80 E CA 1.010 57.388 56.400 -0.037 0.000 0.832 80 E CB 0.034 29.713 29.700 -0.035 0.000 0.756 80 E HN 0.359 nan 8.360 nan 0.000 0.491 81 D N 0.242 120.614 120.400 -0.046 0.000 2.339 81 D HA 0.016 4.656 4.640 -0.001 0.000 0.217 81 D C 0.155 176.427 176.300 -0.046 0.000 1.050 81 D CA 0.149 54.116 54.000 -0.055 0.000 0.856 81 D CB 0.156 40.918 40.800 -0.062 0.000 0.922 81 D HN 0.040 nan 8.370 nan 0.000 0.518 82 R N 0.852 121.331 120.500 -0.035 0.000 2.570 82 R HA 0.031 4.371 4.340 -0.001 0.000 0.277 82 R C 1.379 177.665 176.300 -0.022 0.000 1.039 82 R CA -0.320 55.764 56.100 -0.027 0.000 1.065 82 R CB 0.895 31.177 30.300 -0.030 0.000 0.964 82 R HN -0.041 nan 8.270 nan 0.000 0.428 83 I N 4.078 124.649 120.570 0.002 0.000 2.361 83 I HA -0.238 3.931 4.170 -0.001 0.000 0.251 83 I C 1.642 177.775 176.117 0.027 0.000 1.133 83 I CA 1.449 62.774 61.300 0.042 0.000 1.413 83 I CB 0.176 38.266 38.000 0.151 0.000 1.073 83 I HN 0.496 nan 8.210 nan 0.000 0.424 84 V N 0.666 120.559 119.914 -0.035 0.000 2.515 84 V HA -0.261 3.858 4.120 -0.001 0.000 0.250 84 V C 2.089 178.161 176.094 -0.036 0.000 1.058 84 V CA 2.234 64.500 62.300 -0.058 0.000 1.064 84 V CB -1.066 30.690 31.823 -0.112 0.000 0.675 84 V HN 0.506 nan 8.190 nan 0.000 0.461 85 N N 0.045 118.721 118.700 -0.040 0.000 2.142 85 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 85 N C 1.841 177.318 175.510 -0.055 0.000 1.023 85 N CA 1.157 54.181 53.050 -0.044 0.000 0.852 85 N CB -0.082 38.379 38.487 -0.042 0.000 0.998 85 N HN 0.301 nan 8.380 nan 0.000 0.424 86 I N 1.552 122.087 120.570 -0.058 0.000 2.118 86 I HA -0.282 3.887 4.170 -0.001 0.000 0.241 86 I C 2.204 178.259 176.117 -0.103 0.000 1.070 86 I CA 1.452 62.695 61.300 -0.095 0.000 1.327 86 I CB -1.002 36.949 38.000 -0.083 0.000 1.034 86 I HN 0.237 nan 8.210 nan 0.000 0.405 87 L N 0.216 121.423 121.223 -0.025 0.000 2.046 87 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 87 L C 2.620 179.493 176.870 0.005 0.000 1.077 87 L CA 1.268 56.129 54.840 0.035 0.000 0.747 87 L CB -0.563 41.575 42.059 0.131 0.000 0.896 87 L HN 0.180 nan 8.230 nan 0.000 0.432 88 K N 0.551 120.940 120.400 -0.018 0.000 2.057 88 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 88 K C 2.161 178.723 176.600 -0.065 0.000 1.049 88 K CA 1.475 57.742 56.287 -0.033 0.000 0.931 88 K CB -0.085 32.396 32.500 -0.032 0.000 0.714 88 K HN 0.117 nan 8.250 nan 0.000 0.440 89 R N -0.489 119.962 120.500 -0.083 0.000 2.096 89 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 89 R C 2.275 178.501 176.300 -0.124 0.000 1.127 89 R CA 1.314 57.359 56.100 -0.091 0.000 0.968 89 R CB -0.637 29.605 30.300 -0.097 0.000 0.861 89 R HN 0.112 nan 8.270 nan 0.000 0.440 90 V N -0.004 119.778 119.914 -0.219 0.000 2.515 90 V HA -0.014 4.105 4.120 -0.001 0.000 0.250 90 V C 1.089 177.058 176.094 -0.207 0.000 1.058 90 V CA 2.144 64.279 62.300 -0.275 0.000 1.064 90 V CB 0.103 31.670 31.823 -0.427 0.000 0.675 90 V HN 0.683 nan 8.190 nan 0.000 0.461 91 G N -1.857 106.806 108.800 -0.229 0.000 2.157 91 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.118 91 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.118 91 G C -0.386 174.219 174.900 -0.492 0.000 1.032 91 G CA -0.068 44.835 45.100 -0.328 0.000 0.697 91 G HN 0.513 nan 8.290 nan 0.000 0.495 92 Y N 0.003 120.292 120.300 -0.018 0.000 2.545 92 Y HA 0.660 5.209 4.550 -0.001 0.000 0.348 92 Y C 0.422 176.325 175.900 0.005 0.000 1.002 92 Y CA -1.040 57.062 58.100 0.003 0.000 1.039 92 Y CB 1.659 40.130 38.460 0.017 0.000 1.271 92 Y HN 0.135 nan 8.280 nan 0.000 0.467 93 E N 2.703 123.024 120.200 0.202 0.000 2.222 93 E HA 0.252 4.601 4.350 -0.001 0.000 0.267 93 E C -2.025 174.653 176.600 0.130 0.000 0.963 93 E CA -2.089 54.375 56.400 0.107 0.000 0.837 93 E CB 1.507 31.239 29.700 0.054 0.000 1.183 93 E HN 0.332 nan 8.360 nan 0.000 0.403 94 P HA -0.213 nan 4.420 nan 0.000 0.216 94 P C 0.287 177.701 177.300 0.191 0.000 1.154 94 P CA 1.325 64.518 63.100 0.155 0.000 0.865 94 P CB 0.201 31.763 31.700 -0.230 0.000 0.789 95 D N -1.395 119.056 120.400 0.085 0.000 2.348 95 D HA -0.094 4.545 4.640 -0.001 0.000 0.216 95 D C 1.222 177.548 176.300 0.044 0.000 0.970 95 D CA 0.739 54.775 54.000 0.060 0.000 0.889 95 D CB -0.590 40.226 40.800 0.027 0.000 0.912 95 D HN 0.196 nan 8.370 nan 0.000 0.524 96 D N 0.045 120.484 120.400 0.065 0.000 2.269 96 D HA -0.018 4.622 4.640 -0.001 0.000 0.208 96 D C 0.841 177.109 176.300 -0.054 0.000 0.963 96 D CA 0.249 54.278 54.000 0.048 0.000 0.864 96 D CB 0.299 41.199 40.800 0.167 0.000 0.936 96 D HN 0.254 nan 8.370 nan 0.000 0.505 97 L N 1.235 122.419 121.223 -0.065 0.000 2.380 97 L HA 0.063 4.402 4.340 -0.001 0.000 0.273 97 L C 1.577 178.352 176.870 -0.159 0.000 1.138 97 L CA -0.528 54.221 54.840 -0.151 0.000 0.832 97 L CB 1.192 43.173 42.059 -0.130 0.000 1.124 97 L HN -0.076 nan 8.230 nan 0.000 0.454 98 L N 3.887 124.985 121.223 -0.208 0.000 2.044 98 L HA 0.027 4.366 4.340 -0.001 0.000 0.205 98 L C -0.366 176.190 176.870 -0.524 0.000 1.075 98 L CA 1.736 56.367 54.840 -0.347 0.000 0.747 98 L CB 0.025 41.903 42.059 -0.301 0.000 0.903 98 L HN 0.393 nan 8.230 nan 0.000 0.435 99 Y N -1.272 118.978 120.300 -0.084 0.000 2.562 99 Y HA 0.507 5.057 4.550 -0.001 0.000 0.345 99 Y C -0.393 175.415 175.900 -0.153 0.000 1.045 99 Y CA -1.722 56.326 58.100 -0.088 0.000 1.028 99 Y CB 1.307 39.739 38.460 -0.046 0.000 1.297 99 Y HN -0.316 nan 8.280 nan 0.000 0.463 100 I N 3.907 124.484 120.570 0.012 0.000 2.392 100 I HA 0.396 4.566 4.170 -0.001 0.000 0.295 100 I C -0.284 175.814 176.117 -0.032 0.000 0.985 100 I CA -0.896 60.329 61.300 -0.125 0.000 1.221 100 I CB 1.191 39.023 38.000 -0.279 0.000 1.366 100 I HN 0.498 nan 8.210 nan 0.000 0.467 101 I N 4.330 124.878 120.570 -0.037 0.000 2.362 101 I HA 0.218 4.387 4.170 -0.001 0.000 0.289 101 I C 0.123 176.246 176.117 0.010 0.000 0.994 101 I CA -0.239 61.048 61.300 -0.021 0.000 1.158 101 I CB 1.496 39.482 38.000 -0.024 0.000 1.315 101 I HN 0.458 nan 8.210 nan 0.000 0.451 102 S N 3.586 119.304 115.700 0.030 0.000 2.404 102 S HA 0.082 4.552 4.470 -0.001 0.000 0.309 102 S C 1.234 175.871 174.600 0.062 0.000 1.076 102 S CA -0.610 57.635 58.200 0.075 0.000 1.095 102 S CB 1.233 64.499 63.200 0.110 0.000 0.972 102 S HN 0.841 nan 8.310 nan 0.000 0.484 103 S N 2.491 118.242 115.700 0.084 0.000 2.370 103 S HA -0.135 4.334 4.470 -0.001 0.000 0.226 103 S C 0.733 175.353 174.600 0.033 0.000 1.033 103 S CA 1.106 59.302 58.200 -0.007 0.000 1.011 103 S CB -0.525 62.705 63.200 0.050 0.000 0.852 103 S HN 0.922 nan 8.310 nan 0.000 0.457 104 H N -1.481 117.547 119.070 -0.070 0.000 2.902 104 H HA 0.422 4.977 4.556 -0.001 0.000 0.297 104 H C -0.743 174.660 175.328 0.125 0.000 1.406 104 H CA -1.157 54.885 56.048 -0.009 0.000 1.134 104 H CB 0.263 29.999 29.762 -0.043 0.000 1.833 104 H HN 0.140 nan 8.280 nan 0.000 0.527 105 L N 0.670 121.997 121.223 0.173 0.000 2.818 105 L HA 0.239 4.579 4.340 -0.001 0.000 0.243 105 L C 0.477 177.604 176.870 0.428 0.000 1.185 105 L CA -0.233 54.774 54.840 0.279 0.000 0.988 105 L CB -0.575 41.633 42.059 0.248 0.000 1.292 105 L HN 0.430 nan 8.230 nan 0.000 0.519 106 H N -0.317 118.811 119.070 0.098 0.000 2.929 106 H HA -0.103 4.452 4.556 -0.001 0.000 0.358 106 H C 1.222 176.692 175.328 0.237 0.000 1.111 106 H CA 0.056 56.176 56.048 0.121 0.000 1.409 106 H CB 0.842 30.701 29.762 0.161 0.000 1.373 106 H HN 0.250 nan 8.280 nan 0.000 0.610 107 F N 1.401 121.505 119.950 0.256 0.000 2.269 107 F HA -0.174 4.352 4.527 -0.001 0.000 0.301 107 F C 1.651 177.560 175.800 0.182 0.000 1.082 107 F CA 0.856 58.989 58.000 0.221 0.000 1.360 107 F CB -0.006 39.149 39.000 0.257 0.000 1.041 107 F HN 0.514 nan 8.300 nan 0.000 0.512 108 D N -1.300 118.707 120.400 -0.655 0.000 2.349 108 D HA -0.121 4.518 4.640 -0.001 0.000 0.224 108 D C 1.158 177.143 176.300 -0.524 0.000 1.029 108 D CA 0.691 54.249 54.000 -0.737 0.000 0.879 108 D CB -0.867 39.556 40.800 -0.629 0.000 0.906 108 D HN 0.551 nan 8.370 nan 0.000 0.528 109 H N -0.514 118.506 119.070 -0.084 0.000 3.091 109 H HA 0.430 4.986 4.556 -0.001 0.000 0.249 109 H C 0.818 176.157 175.328 0.018 0.000 0.985 109 H CA 0.584 56.617 56.048 -0.024 0.000 1.177 109 H CB 1.184 30.874 29.762 -0.120 0.000 1.456 109 H HN 0.251 nan 8.280 nan 0.000 0.467 110 A N 0.581 123.493 122.820 0.154 0.000 2.603 110 A HA 0.347 4.666 4.320 -0.001 0.000 0.277 110 A C 2.080 179.767 177.584 0.172 0.000 1.158 110 A CA 0.518 52.658 52.037 0.172 0.000 0.962 110 A CB -0.114 19.010 19.000 0.207 0.000 1.189 110 A HN 0.289 nan 8.150 nan 0.000 0.552 111 G N 0.278 109.155 108.800 0.130 0.000 2.448 111 G HA2 0.056 4.015 3.960 -0.001 0.000 0.219 111 G HA3 0.056 4.015 3.960 -0.001 0.000 0.219 111 G C 1.222 176.198 174.900 0.126 0.000 1.127 111 G CA 1.253 46.436 45.100 0.138 0.000 0.766 111 G HN 0.734 nan 8.290 nan 0.000 0.552 112 G N 0.004 108.884 108.800 0.133 0.000 3.141 112 G HA2 0.024 3.983 3.960 -0.001 0.000 0.218 112 G HA3 0.024 3.983 3.960 -0.001 0.000 0.218 112 G C 1.335 176.394 174.900 0.266 0.000 1.170 112 G CA 0.088 45.287 45.100 0.165 0.000 0.769 112 G HN 0.262 nan 8.290 nan 0.000 0.546 113 N N 1.472 120.324 118.700 0.253 0.000 2.223 113 N HA -0.088 4.651 4.740 -0.001 0.000 0.185 113 N C 2.379 178.046 175.510 0.262 0.000 1.016 113 N CA 1.229 54.464 53.050 0.308 0.000 0.863 113 N CB -0.406 38.220 38.487 0.232 0.000 0.983 113 N HN 0.277 nan 8.380 nan 0.000 0.429 114 G N 0.087 108.972 108.800 0.143 0.000 2.479 114 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.220 114 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.220 114 G C 1.468 176.353 174.900 -0.025 0.000 1.115 114 G CA 0.935 46.074 45.100 0.064 0.000 0.757 114 G HN 0.434 nan 8.290 nan 0.000 0.560 115 A N -0.114 122.626 122.820 -0.134 0.000 2.119 115 A HA 0.349 4.668 4.320 -0.001 0.000 0.217 115 A C 0.422 177.639 177.584 -0.612 0.000 1.153 115 A CA 0.188 51.959 52.037 -0.442 0.000 0.692 115 A CB -0.187 18.403 19.000 -0.684 0.000 0.799 115 A HN 0.232 nan 8.150 nan 0.000 0.458 116 F N 0.370 120.311 119.950 -0.016 0.000 2.311 116 F HA 0.303 4.829 4.527 -0.001 0.000 0.371 116 F C 1.429 177.201 175.800 -0.048 0.000 1.083 116 F CA 0.072 58.055 58.000 -0.029 0.000 1.113 116 F CB 1.077 40.062 39.000 -0.026 0.000 1.349 116 F HN 0.099 nan 8.300 nan 0.000 0.470 117 T N -3.028 111.557 114.554 0.052 0.000 3.022 117 T HA 0.093 4.443 4.350 -0.001 0.000 0.250 117 T C 1.118 175.826 174.700 0.013 0.000 1.060 117 T CA 0.308 62.417 62.100 0.016 0.000 1.013 117 T CB 0.080 68.947 68.868 -0.003 0.000 0.982 117 T HN 0.317 nan 8.240 nan 0.000 0.508 118 N N 0.952 119.672 118.700 0.033 0.000 2.516 118 N HA 0.100 4.839 4.740 -0.001 0.000 0.197 118 N C 0.111 175.631 175.510 0.018 0.000 1.064 118 N CA 0.424 53.485 53.050 0.018 0.000 0.866 118 N CB 0.193 38.688 38.487 0.014 0.000 1.255 118 N HN 0.309 nan 8.380 nan 0.000 0.447 119 T N 4.262 118.846 114.554 0.050 0.000 2.902 119 T HA 0.159 4.508 4.350 -0.001 0.000 0.301 119 T C -2.508 172.201 174.700 0.015 0.000 1.012 119 T CA -0.679 61.434 62.100 0.021 0.000 1.151 119 T CB 1.108 70.002 68.868 0.042 0.000 0.946 119 T HN 0.040 nan 8.240 nan 0.000 0.542 120 P HA 0.234 nan 4.420 nan 0.000 0.267 120 P C -0.527 176.834 177.300 0.103 0.000 1.205 120 P CA -0.086 63.070 63.100 0.094 0.000 0.765 120 P CB 0.258 32.094 31.700 0.228 0.000 0.828 121 I N 4.526 125.118 120.570 0.037 0.000 2.328 121 I HA 0.292 4.461 4.170 -0.001 0.000 0.287 121 I C 0.356 176.513 176.117 0.066 0.000 1.012 121 I CA -0.593 60.730 61.300 0.038 0.000 1.195 121 I CB 0.648 38.658 38.000 0.016 0.000 1.350 121 I HN 0.138 nan 8.210 nan 0.000 0.464 122 I N 7.323 127.893 120.570 -0.001 0.000 2.337 122 I HA 0.310 4.480 4.170 -0.001 0.000 0.291 122 I C -0.227 175.859 176.117 -0.053 0.000 1.046 122 I CA -0.183 61.059 61.300 -0.096 0.000 1.324 122 I CB 1.211 39.083 38.000 -0.214 0.000 1.409 122 I HN 0.293 nan 8.210 nan 0.000 0.494 123 V N 6.515 126.392 119.914 -0.062 0.000 2.971 123 V HA 0.323 4.442 4.120 -0.001 0.000 0.309 123 V C -0.643 175.406 176.094 -0.074 0.000 1.130 123 V CA -0.629 61.657 62.300 -0.022 0.000 0.964 123 V CB 2.429 34.286 31.823 0.057 0.000 1.029 123 V HN 0.598 nan 8.190 nan 0.000 0.427 124 Q N 3.468 123.252 119.800 -0.027 0.000 2.337 124 Q HA 0.206 4.545 4.340 -0.001 0.000 0.270 124 Q C 1.004 176.986 176.000 -0.030 0.000 1.002 124 Q CA 0.170 55.954 55.803 -0.032 0.000 0.888 124 Q CB 0.931 29.726 28.738 0.095 0.000 1.222 124 Q HN 0.782 nan 8.270 nan 0.000 0.400 125 R N 1.656 122.109 120.500 -0.079 0.000 2.091 125 R HA -0.173 4.166 4.340 -0.001 0.000 0.238 125 R C 1.797 178.110 176.300 0.021 0.000 1.136 125 R CA 2.244 58.317 56.100 -0.045 0.000 0.959 125 R CB -0.105 30.148 30.300 -0.080 0.000 0.856 125 R HN 0.824 nan 8.270 nan 0.000 0.437 126 T N -1.835 112.731 114.554 0.020 0.000 2.915 126 T HA -0.123 4.226 4.350 -0.001 0.000 0.269 126 T C 1.642 176.342 174.700 0.000 0.000 1.071 126 T CA 1.344 63.472 62.100 0.046 0.000 1.132 126 T CB -0.107 68.842 68.868 0.135 0.000 0.878 126 T HN 0.302 nan 8.240 nan 0.000 0.479 127 E N 0.501 120.712 120.200 0.018 0.000 2.051 127 E HA -0.033 4.316 4.350 -0.001 0.000 0.189 127 E C 1.848 178.355 176.600 -0.155 0.000 0.979 127 E CA 0.653 57.024 56.400 -0.048 0.000 0.803 127 E CB -0.669 29.053 29.700 0.036 0.000 0.761 127 E HN 0.619 nan 8.360 nan 0.000 0.451 128 Y N 1.551 121.721 120.300 -0.217 0.000 2.081 128 Y HA -0.245 4.304 4.550 -0.002 0.000 0.280 128 Y C 1.916 177.649 175.900 -0.278 0.000 1.163 128 Y CA 2.516 60.441 58.100 -0.293 0.000 1.135 128 Y CB -0.151 38.124 38.460 -0.308 0.000 0.970 128 Y HN 0.124 nan 8.280 nan 0.000 0.498 129 E N -0.152 119.975 120.200 -0.122 0.000 2.110 129 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 129 E C 2.346 178.815 176.600 -0.218 0.000 0.988 129 E CA 0.881 57.197 56.400 -0.140 0.000 0.804 129 E CB -0.330 29.381 29.700 0.018 0.000 0.745 129 E HN 0.605 nan 8.360 nan 0.000 0.458 130 A N 1.439 124.070 122.820 -0.314 0.000 1.902 130 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 130 A C 2.386 179.475 177.584 -0.826 0.000 1.181 130 A CA 1.593 53.309 52.037 -0.535 0.000 0.623 130 A CB -0.590 18.149 19.000 -0.436 0.000 0.818 130 A HN 0.291 nan 8.150 nan 0.000 0.443 131 A N -0.323 121.912 122.820 -0.975 0.000 2.019 131 A HA 0.020 4.339 4.320 -0.001 0.000 0.219 131 A C 2.044 179.279 177.584 -0.581 0.000 1.164 131 A CA 1.260 52.593 52.037 -1.172 0.000 0.644 131 A CB -0.576 17.842 19.000 -0.969 0.000 0.805 131 A HN 0.485 nan 8.150 nan 0.000 0.449 132 L N -0.712 120.206 121.223 -0.508 0.000 2.191 132 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 132 L C 2.429 179.232 176.870 -0.113 0.000 1.103 132 L CA 1.637 56.296 54.840 -0.302 0.000 0.769 132 L CB -0.492 41.397 42.059 -0.283 0.000 0.908 132 L HN 0.836 nan 8.230 nan 0.000 0.438 133 H N -2.530 116.450 119.070 -0.148 0.000 3.436 133 H HA 0.210 4.766 4.556 -0.001 0.000 0.244 133 H C 0.726 176.049 175.328 -0.008 0.000 1.009 133 H CA -0.598 55.410 56.048 -0.067 0.000 1.129 133 H CB 0.378 30.101 29.762 -0.064 0.000 1.473 133 H HN 0.115 nan 8.280 nan 0.000 0.510 134 R N 2.322 122.583 120.500 -0.399 0.000 2.590 134 R HA 0.008 4.347 4.340 -0.001 0.000 0.274 134 R C 1.249 177.605 176.300 0.093 0.000 1.061 134 R CA 0.660 56.711 56.100 -0.082 0.000 1.081 134 R CB 0.941 31.233 30.300 -0.013 0.000 0.984 134 R HN 0.615 nan 8.270 nan 0.000 0.448 135 E N 1.893 122.096 120.200 0.005 0.000 2.208 135 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 135 E C 0.498 177.111 176.600 0.022 0.000 0.988 135 E CA 1.096 57.460 56.400 -0.060 0.000 0.828 135 E CB 0.066 29.590 29.700 -0.293 0.000 0.763 135 E HN 0.586 nan 8.360 nan 0.000 0.478 136 E N 0.766 120.991 120.200 0.041 0.000 2.130 136 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 136 E C -0.200 176.390 176.600 -0.016 0.000 0.998 136 E CA 0.960 57.393 56.400 0.055 0.000 0.806 136 E CB -0.450 29.128 29.700 -0.203 0.000 0.738 136 E HN 0.384 nan 8.360 nan 0.000 0.459 137 Y N 0.581 120.948 120.300 0.111 0.000 2.442 137 Y HA 0.104 4.653 4.550 -0.001 0.000 0.330 137 Y C 0.660 176.638 175.900 0.130 0.000 1.129 137 Y CA -0.252 57.923 58.100 0.124 0.000 1.365 137 Y CB 0.328 38.818 38.460 0.051 0.000 1.233 137 Y HN -0.094 nan 8.280 nan 0.000 0.529 138 M N 3.516 123.299 119.600 0.305 0.000 2.274 138 M HA 0.176 4.655 4.480 -0.001 0.000 0.344 138 M C 1.090 177.512 176.300 0.202 0.000 1.161 138 M CA -0.807 54.637 55.300 0.239 0.000 1.126 138 M CB 1.178 33.931 32.600 0.255 0.000 1.522 138 M HN 0.598 nan 8.290 nan 0.000 0.461 139 K N 1.673 122.158 120.400 0.142 0.000 2.152 139 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 139 K C 1.388 178.059 176.600 0.118 0.000 1.048 139 K CA 1.654 58.005 56.287 0.107 0.000 0.933 139 K CB -0.271 32.274 32.500 0.076 0.000 0.721 139 K HN 0.621 nan 8.250 nan 0.000 0.447 140 E N -0.431 119.849 120.200 0.134 0.000 2.265 140 E HA -0.122 4.227 4.350 -0.001 0.000 0.196 140 E C 1.440 178.143 176.600 0.171 0.000 0.996 140 E CA 0.847 57.330 56.400 0.138 0.000 0.832 140 E CB -0.169 29.615 29.700 0.139 0.000 0.756 140 E HN 0.206 nan 8.360 nan 0.000 0.491 141 C N -0.173 119.248 119.300 0.203 0.000 2.791 141 C HA 0.331 4.791 4.460 -0.001 0.000 0.270 141 C C 1.014 176.127 174.990 0.206 0.000 1.257 141 C CA -0.462 58.696 59.018 0.234 0.000 1.699 141 C CB -0.391 27.533 27.740 0.308 0.000 1.904 141 C HN 0.297 nan 8.230 nan 0.000 0.603 142 I N 0.257 120.922 120.570 0.158 0.000 3.114 142 I HA 0.363 4.532 4.170 -0.001 0.000 0.326 142 I C -0.150 176.044 176.117 0.129 0.000 1.510 142 I CA -0.297 61.058 61.300 0.091 0.000 0.918 142 I CB -0.261 37.687 38.000 -0.087 0.000 1.561 142 I HN 0.036 nan 8.210 nan 0.000 0.565 143 L N 3.891 125.234 121.223 0.201 0.000 2.525 143 L HA 0.173 4.512 4.340 -0.001 0.000 0.278 143 L C -0.774 176.202 176.870 0.176 0.000 1.218 143 L CA -0.661 54.265 54.840 0.144 0.000 0.878 143 L CB 0.186 42.320 42.059 0.126 0.000 1.127 143 L HN 0.213 nan 8.230 nan 0.000 0.492 144 P HA -0.118 nan 4.420 nan 0.000 0.225 144 P C 0.628 177.829 177.300 -0.165 0.000 1.156 144 P CA 1.447 64.447 63.100 -0.167 0.000 0.787 144 P CB 0.150 31.520 31.700 -0.550 0.000 0.802 145 H N -1.620 117.546 119.070 0.160 0.000 2.592 145 H HA 0.282 4.837 4.556 -0.001 0.000 0.279 145 H C 0.863 176.187 175.328 -0.007 0.000 1.089 145 H CA -0.604 55.495 56.048 0.086 0.000 1.150 145 H CB -0.105 29.692 29.762 0.057 0.000 1.575 145 H HN 0.018 nan 8.280 nan 0.000 0.547 146 L N 0.803 121.991 121.223 -0.058 0.000 2.476 146 L HA 0.011 4.350 4.340 -0.001 0.000 0.264 146 L C 1.033 177.679 176.870 -0.374 0.000 1.224 146 L CA 0.163 54.818 54.840 -0.309 0.000 0.821 146 L CB 0.476 42.170 42.059 -0.607 0.000 1.101 146 L HN 0.414 nan 8.230 nan 0.000 0.488 147 N N 0.458 118.990 118.700 -0.280 0.000 3.124 147 N HA 0.076 4.815 4.740 -0.001 0.000 0.284 147 N C -1.047 174.372 175.510 -0.152 0.000 1.209 147 N CA -0.456 52.510 53.050 -0.141 0.000 1.149 147 N CB 0.075 38.529 38.487 -0.054 0.000 1.434 147 N HN 0.301 nan 8.380 nan 0.000 0.529 148 Y N 1.363 121.659 120.300 -0.006 0.000 2.511 148 Y HA -0.012 4.538 4.550 -0.000 0.000 0.332 148 Y C 0.854 176.698 175.900 -0.094 0.000 1.177 148 Y CA 0.085 58.146 58.100 -0.066 0.000 1.422 148 Y CB 0.585 38.947 38.460 -0.163 0.000 1.271 148 Y HN 0.204 nan 8.280 nan 0.000 0.550 149 K N 5.200 125.640 120.400 0.066 0.000 2.419 149 K HA 0.417 4.736 4.320 -0.001 0.000 0.244 149 K C -1.211 175.310 176.600 -0.132 0.000 1.045 149 K CA -0.211 56.053 56.287 -0.039 0.000 1.004 149 K CB -0.051 32.427 32.500 -0.037 0.000 1.376 149 K HN 0.670 nan 8.250 nan 0.000 0.460 150 I N 6.946 127.417 120.570 -0.165 0.000 2.396 150 I HA 0.180 4.349 4.170 -0.001 0.000 0.289 150 I C 0.455 176.428 176.117 -0.242 0.000 1.056 150 I CA -0.501 60.660 61.300 -0.231 0.000 1.365 150 I CB 0.436 38.250 38.000 -0.310 0.000 1.407 150 I HN 0.540 nan 8.210 nan 0.000 0.509 151 I N 3.014 123.419 120.570 -0.274 0.000 3.023 151 I HA 0.634 4.803 4.170 -0.001 0.000 0.312 151 I C -0.894 175.086 176.117 -0.228 0.000 1.056 151 I CA -0.780 60.333 61.300 -0.312 0.000 1.033 151 I CB 2.082 39.743 38.000 -0.564 0.000 1.233 151 I HN 0.462 nan 8.210 nan 0.000 0.462 152 E N 2.600 122.681 120.200 -0.199 0.000 2.325 152 E HA 0.575 4.924 4.350 -0.001 0.000 0.248 152 E C -0.111 176.339 176.600 -0.249 0.000 0.912 152 E CA -0.496 55.763 56.400 -0.235 0.000 0.782 152 E CB 1.604 31.202 29.700 -0.170 0.000 1.264 152 E HN 1.155 nan 8.360 nan 0.000 0.417 153 G N 3.360 111.907 108.800 -0.422 0.000 2.508 153 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.220 153 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.220 153 G C -0.824 174.055 174.900 -0.036 0.000 1.287 153 G CA -0.795 44.115 45.100 -0.318 0.000 0.916 153 G HN 0.492 nan 8.290 nan 0.000 0.574 154 D N -0.080 120.353 120.400 0.054 0.000 2.382 154 D HA 0.591 5.230 4.640 -0.001 0.000 0.240 154 D C -0.246 176.145 176.300 0.152 0.000 1.146 154 D CA 0.943 55.005 54.000 0.104 0.000 0.897 154 D CB 0.972 41.813 40.800 0.069 0.000 1.197 154 D HN 0.661 nan 8.370 nan 0.000 0.432 155 Y N -0.111 120.173 120.300 -0.026 0.000 2.480 155 Y HA 0.150 4.699 4.550 -0.001 0.000 0.329 155 Y C -1.201 174.671 175.900 -0.046 0.000 1.127 155 Y CA -0.838 57.233 58.100 -0.048 0.000 1.037 155 Y CB 1.430 39.848 38.460 -0.071 0.000 1.320 155 Y HN 0.311 nan 8.280 nan 0.000 0.446 156 E N 4.663 124.529 120.200 -0.556 0.000 2.115 156 E HA 0.427 4.776 4.350 -0.001 0.000 0.282 156 E C -0.651 175.625 176.600 -0.539 0.000 0.987 156 E CA -0.308 55.860 56.400 -0.387 0.000 0.797 156 E CB 1.211 30.747 29.700 -0.274 0.000 1.086 156 E HN 0.677 nan 8.360 nan 0.000 0.397 157 V N 4.420 124.213 119.914 -0.201 0.000 2.273 157 V HA -0.040 4.080 4.120 -0.001 0.000 0.242 157 V C 0.806 176.853 176.094 -0.078 0.000 1.035 157 V CA 1.343 63.570 62.300 -0.122 0.000 1.013 157 V CB 0.102 31.883 31.823 -0.071 0.000 0.652 157 V HN 0.673 nan 8.190 nan 0.000 0.452 158 V N -5.202 114.696 119.914 -0.028 0.000 3.206 158 V HA 0.620 4.739 4.120 -0.001 0.000 0.305 158 V C -3.147 172.939 176.094 -0.013 0.000 1.257 158 V CA -2.786 59.520 62.300 0.011 0.000 1.057 158 V CB 1.452 33.318 31.823 0.072 0.000 1.075 158 V HN 0.073 nan 8.190 nan 0.000 0.443 159 P HA 0.342 nan 4.420 nan 0.000 0.262 159 P C 0.948 178.250 177.300 0.004 0.000 1.182 159 P CA 2.147 65.243 63.100 -0.006 0.000 0.761 159 P CB 0.649 32.347 31.700 -0.002 0.000 0.795 160 G N 1.436 110.244 108.800 0.014 0.000 2.199 160 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.254 160 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.254 160 G C -0.098 174.811 174.900 0.015 0.000 0.982 160 G CA -0.042 45.069 45.100 0.019 0.000 0.632 160 G HN 0.531 nan 8.290 nan 0.000 0.529 161 V N 2.215 122.137 119.914 0.013 0.000 2.357 161 V HA 0.557 4.677 4.120 -0.001 0.000 0.281 161 V C -0.433 175.673 176.094 0.020 0.000 1.015 161 V CA -0.863 61.441 62.300 0.007 0.000 0.827 161 V CB 1.533 33.353 31.823 -0.005 0.000 1.018 161 V HN 0.314 nan 8.190 nan 0.000 0.432 162 Q N 4.438 124.279 119.800 0.069 0.000 2.312 162 Q HA 0.635 4.975 4.340 -0.001 0.000 0.263 162 Q C -0.933 175.121 176.000 0.090 0.000 0.995 162 Q CA -0.507 55.343 55.803 0.078 0.000 0.853 162 Q CB 3.214 32.024 28.738 0.120 0.000 1.300 162 Q HN 0.614 nan 8.270 nan 0.000 0.448 163 L N 3.078 124.356 121.223 0.091 0.000 2.289 163 L HA 0.509 4.848 4.340 -0.001 0.000 0.285 163 L C -0.340 176.598 176.870 0.113 0.000 1.049 163 L CA -0.565 54.333 54.840 0.097 0.000 0.804 163 L CB 0.860 42.986 42.059 0.111 0.000 1.195 163 L HN 0.325 nan 8.230 nan 0.000 0.428 164 L N 3.670 124.962 121.223 0.115 0.000 2.325 164 L HA 0.353 4.692 4.340 -0.001 0.000 0.281 164 L C -0.626 176.352 176.870 0.181 0.000 1.004 164 L CA -0.617 54.304 54.840 0.135 0.000 0.823 164 L CB 1.470 43.600 42.059 0.118 0.000 1.236 164 L HN 0.466 nan 8.230 nan 0.000 0.415 165 Y N 3.333 123.668 120.300 0.059 0.000 2.650 165 Y HA 0.075 4.624 4.550 -0.002 0.000 0.342 165 Y C 0.523 176.486 175.900 0.105 0.000 1.110 165 Y CA -0.075 58.065 58.100 0.066 0.000 1.438 165 Y CB 0.629 39.120 38.460 0.053 0.000 1.181 165 Y HN 0.612 nan 8.280 nan 0.000 0.526 166 T N 5.997 120.458 114.554 -0.155 0.000 3.585 166 T HA 0.328 4.677 4.350 -0.001 0.000 0.252 166 T C -2.981 171.660 174.700 -0.099 0.000 1.382 166 T CA -1.851 60.210 62.100 -0.064 0.000 1.584 166 T CB 0.492 69.462 68.868 0.170 0.000 0.892 166 T HN 0.368 nan 8.240 nan 0.000 0.671 167 P HA 0.542 nan 4.420 nan 0.000 0.272 167 P C 0.893 178.183 177.300 -0.016 0.000 1.230 167 P CA 0.592 63.572 63.100 -0.201 0.000 0.788 167 P CB 1.285 32.788 31.700 -0.327 0.000 0.949 168 G N 0.884 109.752 108.800 0.112 0.000 4.025 168 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.195 168 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.195 168 G C 1.133 176.114 174.900 0.135 0.000 1.546 168 G CA 0.466 45.636 45.100 0.115 0.000 1.007 168 G HN 0.617 nan 8.290 nan 0.000 0.388 169 H N 2.128 121.169 119.070 -0.047 0.000 2.352 169 H HA 0.260 4.816 4.556 -0.001 0.000 0.299 169 H C 1.483 176.902 175.328 0.151 0.000 1.097 169 H CA 2.826 58.845 56.048 -0.049 0.000 1.311 169 H CB -0.011 29.675 29.762 -0.126 0.000 1.377 169 H HN 0.795 nan 8.280 nan 0.000 0.504 170 S N -2.295 113.421 115.700 0.027 0.000 2.627 170 S HA 0.343 4.813 4.470 -0.001 0.000 0.283 170 S C -2.287 172.317 174.600 0.006 0.000 1.127 170 S CA -1.200 57.002 58.200 0.003 0.000 0.863 170 S CB 2.231 65.379 63.200 -0.086 0.000 1.121 170 S HN -0.061 nan 8.310 nan 0.000 0.479 171 P HA 0.123 nan 4.420 nan 0.000 0.219 171 P C 0.830 178.138 177.300 0.013 0.000 1.146 171 P CA 1.480 64.398 63.100 -0.303 0.000 0.808 171 P CB -0.131 31.225 31.700 -0.573 0.000 0.779 172 G N -2.301 106.538 108.800 0.064 0.000 4.379 172 G HA2 0.051 4.011 3.960 -0.001 0.000 0.290 172 G HA3 0.051 4.011 3.960 -0.001 0.000 0.290 172 G C -0.639 174.367 174.900 0.175 0.000 1.065 172 G CA -0.141 45.090 45.100 0.218 0.000 0.833 172 G HN 0.224 nan 8.290 nan 0.000 0.512 173 H N 1.432 120.502 119.070 0.000 0.000 2.897 173 H HA 0.354 4.909 4.556 -0.001 0.000 0.347 173 H C 0.485 175.811 175.328 -0.002 0.000 1.068 173 H CA 0.642 56.671 56.048 -0.032 0.000 1.426 173 H CB 0.699 30.393 29.762 -0.114 0.000 1.410 173 H HN 0.428 nan 8.280 nan 0.000 0.597 174 Q N 2.894 122.390 119.800 -0.507 0.000 2.397 174 Q HA 0.546 4.886 4.340 -0.001 0.000 0.275 174 Q C -1.264 174.569 176.000 -0.277 0.000 1.090 174 Q CA -1.199 54.492 55.803 -0.187 0.000 0.809 174 Q CB 2.253 30.990 28.738 -0.002 0.000 1.362 174 Q HN 0.539 nan 8.270 nan 0.000 0.431 175 S N 1.224 116.918 115.700 -0.010 0.000 2.747 175 S HA 0.709 5.179 4.470 -0.001 0.000 0.300 175 S C -0.739 173.868 174.600 0.013 0.000 1.121 175 S CA -0.676 57.546 58.200 0.036 0.000 0.995 175 S CB 0.789 64.067 63.200 0.129 0.000 1.113 175 S HN 0.493 nan 8.310 nan 0.000 0.547 176 L N 1.364 122.571 121.223 -0.026 0.000 2.365 176 L HA 0.568 4.908 4.340 -0.001 0.000 0.273 176 L C -1.087 175.795 176.870 0.021 0.000 1.000 176 L CA -0.216 54.604 54.840 -0.032 0.000 0.819 176 L CB 1.105 43.076 42.059 -0.148 0.000 1.284 176 L HN 0.595 nan 8.230 nan 0.000 0.418 177 F N 4.656 124.567 119.950 -0.065 0.000 2.427 177 F HA 0.671 5.197 4.527 -0.001 0.000 0.348 177 F C -0.784 174.982 175.800 -0.056 0.000 1.125 177 F CA -0.554 57.414 58.000 -0.054 0.000 0.989 177 F CB 0.743 39.727 39.000 -0.026 0.000 1.165 177 F HN 0.162 nan 8.300 nan 0.000 0.442 178 I N 4.470 124.771 120.570 -0.448 0.000 2.474 178 I HA 0.280 4.449 4.170 -0.001 0.000 0.294 178 I C -0.725 175.197 176.117 -0.326 0.000 1.005 178 I CA -0.787 60.353 61.300 -0.268 0.000 1.113 178 I CB 1.814 39.680 38.000 -0.223 0.000 1.289 178 I HN 0.505 nan 8.210 nan 0.000 0.436 179 E N 4.121 124.240 120.200 -0.134 0.000 2.092 179 E HA 0.373 4.722 4.350 -0.001 0.000 0.271 179 E C -0.429 176.133 176.600 -0.063 0.000 0.919 179 E CA -0.380 55.968 56.400 -0.087 0.000 0.760 179 E CB 0.939 30.645 29.700 0.010 0.000 1.106 179 E HN 0.701 nan 8.360 nan 0.000 0.408 180 T N 0.518 115.033 114.554 -0.066 0.000 2.925 180 T HA 0.279 4.629 4.350 -0.001 0.000 0.285 180 T C 1.000 175.691 174.700 -0.015 0.000 1.021 180 T CA -0.637 61.440 62.100 -0.038 0.000 1.042 180 T CB 1.581 70.430 68.868 -0.031 0.000 1.037 180 T HN 0.583 nan 8.240 nan 0.000 0.481 181 E N 0.379 120.576 120.200 -0.005 0.000 2.110 181 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 181 E C 1.795 178.407 176.600 0.020 0.000 0.988 181 E CA 1.200 57.605 56.400 0.008 0.000 0.804 181 E CB 0.057 29.763 29.700 0.009 0.000 0.745 181 E HN 0.660 nan 8.360 nan 0.000 0.458 182 Q N -0.626 119.196 119.800 0.037 0.000 2.212 182 Q HA 0.123 4.462 4.340 -0.001 0.000 0.199 182 Q C 1.305 177.309 176.000 0.008 0.000 0.950 182 Q CA 1.112 56.935 55.803 0.033 0.000 0.863 182 Q CB 0.655 29.428 28.738 0.059 0.000 0.944 182 Q HN 0.087 nan 8.270 nan 0.000 0.465 183 S N -1.562 114.140 115.700 0.004 0.000 2.604 183 S HA 0.459 4.928 4.470 -0.001 0.000 0.235 183 S C 0.728 175.319 174.600 -0.015 0.000 1.043 183 S CA 0.050 58.248 58.200 -0.004 0.000 0.997 183 S CB 1.042 64.246 63.200 0.006 0.000 0.956 183 S HN 0.524 nan 8.310 nan 0.000 0.535 184 G N 2.331 111.119 108.800 -0.019 0.000 2.527 184 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.268 184 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.268 184 G C -0.162 174.691 174.900 -0.079 0.000 1.175 184 G CA -0.106 44.978 45.100 -0.026 0.000 0.962 184 G HN 0.544 nan 8.290 nan 0.000 0.560 185 S N 0.011 115.660 115.700 -0.085 0.000 2.510 185 S HA 0.492 4.961 4.470 -0.001 0.000 0.279 185 S C 0.112 174.518 174.600 -0.324 0.000 1.284 185 S CA -0.054 57.994 58.200 -0.252 0.000 1.059 185 S CB 1.434 64.618 63.200 -0.026 0.000 0.901 185 S HN 1.100 nan 8.310 nan 0.000 0.491 186 V N 4.630 124.225 119.914 -0.531 0.000 2.531 186 V HA 0.424 4.544 4.120 -0.001 0.000 0.301 186 V C -0.636 175.174 176.094 -0.474 0.000 1.034 186 V CA -0.812 61.293 62.300 -0.324 0.000 0.865 186 V CB 1.670 33.401 31.823 -0.154 0.000 0.995 186 V HN 0.702 nan 8.190 nan 0.000 0.424 187 L N 6.584 127.646 121.223 -0.269 0.000 2.280 187 L HA 0.587 4.927 4.340 -0.001 0.000 0.287 187 L C -0.689 176.070 176.870 -0.185 0.000 1.023 187 L CA 0.078 54.804 54.840 -0.190 0.000 0.819 187 L CB 1.041 43.048 42.059 -0.085 0.000 1.212 187 L HN 0.563 nan 8.230 nan 0.000 0.420 188 L N 5.494 126.593 121.223 -0.207 0.000 2.270 188 L HA 0.288 4.628 4.340 -0.001 0.000 0.286 188 L C 1.448 178.218 176.870 -0.165 0.000 1.059 188 L CA -0.182 54.498 54.840 -0.266 0.000 0.839 188 L CB 1.074 42.809 42.059 -0.540 0.000 1.221 188 L HN 0.812 nan 8.230 nan 0.000 0.431 189 T N 0.170 114.634 114.554 -0.151 0.000 2.962 189 T HA -0.076 4.273 4.350 -0.001 0.000 0.270 189 T C 1.432 176.212 174.700 0.134 0.000 1.088 189 T CA 0.100 62.194 62.100 -0.010 0.000 1.127 189 T CB 0.056 68.924 68.868 -0.001 0.000 0.883 189 T HN 0.375 nan 8.240 nan 0.000 0.493 190 I N 1.439 122.065 120.570 0.093 0.000 4.909 190 I HA -0.325 3.844 4.170 -0.001 0.000 0.038 190 I C 0.627 176.876 176.117 0.220 0.000 0.635 190 I CA 1.757 63.189 61.300 0.220 0.000 0.201 190 I CB -1.793 36.375 38.000 0.279 0.000 0.318 190 I HN 0.290 nan 8.210 nan 0.000 0.151 191 D N 1.383 121.920 120.400 0.229 0.000 2.325 191 D HA 0.394 5.033 4.640 -0.001 0.000 0.234 191 D C 1.516 177.610 176.300 -0.343 0.000 1.122 191 D CA 0.836 54.781 54.000 -0.091 0.000 0.850 191 D CB 0.064 40.689 40.800 -0.292 0.000 0.921 191 D HN 0.570 nan 8.370 nan 0.000 0.513 192 A N -0.460 122.208 122.820 -0.254 0.000 2.168 192 A HA 0.104 4.423 4.320 -0.001 0.000 0.215 192 A C 0.819 178.527 177.584 0.206 0.000 1.152 192 A CA 0.477 52.510 52.037 -0.007 0.000 0.716 192 A CB 0.352 19.425 19.000 0.123 0.000 0.794 192 A HN 0.060 nan 8.150 nan 0.000 0.465 193 S N -2.181 113.537 115.700 0.031 0.000 2.626 193 S HA 0.409 4.878 4.470 -0.001 0.000 0.275 193 S C -0.310 174.198 174.600 -0.152 0.000 1.175 193 S CA -0.639 57.384 58.200 -0.296 0.000 0.982 193 S CB 0.611 63.894 63.200 0.138 0.000 1.093 193 S HN 0.237 nan 8.310 nan 0.000 0.472 194 Y N 2.438 122.318 120.300 -0.700 0.000 2.145 194 Y HA -0.031 4.519 4.550 -0.001 0.000 0.286 194 Y C 2.030 177.894 175.900 -0.060 0.000 1.145 194 Y CA 1.299 59.291 58.100 -0.180 0.000 1.148 194 Y CB -0.407 37.993 38.460 -0.099 0.000 0.981 194 Y HN 0.693 nan 8.280 nan 0.000 0.507 195 T N -3.619 110.885 114.554 -0.082 0.000 2.916 195 T HA 0.294 4.644 4.350 -0.001 0.000 0.292 195 T C 0.995 175.247 174.700 -0.746 0.000 1.064 195 T CA -0.881 61.092 62.100 -0.212 0.000 1.011 195 T CB 2.658 71.462 68.868 -0.106 0.000 1.152 195 T HN 0.011 nan 8.240 nan 0.000 0.510 196 K N 0.273 120.057 120.400 -1.027 0.000 2.074 196 K HA -0.217 4.102 4.320 -0.001 0.000 0.209 196 K C 1.996 178.280 176.600 -0.527 0.000 1.048 196 K CA 1.990 57.497 56.287 -1.300 0.000 0.926 196 K CB -0.183 31.978 32.500 -0.565 0.000 0.713 196 K HN 0.823 nan 8.250 nan 0.000 0.444 197 E N 0.456 120.475 120.200 -0.303 0.000 2.110 197 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 197 E C 1.433 177.963 176.600 -0.117 0.000 0.988 197 E CA 1.581 57.892 56.400 -0.147 0.000 0.804 197 E CB -0.044 29.601 29.700 -0.092 0.000 0.745 197 E HN 0.475 nan 8.360 nan 0.000 0.458 198 N N -0.655 117.946 118.700 -0.166 0.000 2.149 198 N HA -0.155 4.584 4.740 -0.001 0.000 0.188 198 N C 1.574 177.078 175.510 -0.009 0.000 1.019 198 N CA 1.171 54.153 53.050 -0.112 0.000 0.857 198 N CB -0.153 38.089 38.487 -0.408 0.000 0.997 198 N HN 0.153 nan 8.380 nan 0.000 0.426 199 F N 1.676 121.510 119.950 -0.194 0.000 2.104 199 F HA 0.036 4.563 4.527 -0.001 0.000 0.288 199 F C 2.319 178.110 175.800 -0.016 0.000 1.107 199 F CA 1.056 59.032 58.000 -0.040 0.000 1.208 199 F CB 0.033 39.089 39.000 0.093 0.000 1.033 199 F HN -0.079 nan 8.300 nan 0.000 0.478 200 E N -0.228 120.026 120.200 0.089 0.000 2.051 200 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 200 E C 1.159 177.723 176.600 -0.059 0.000 0.991 200 E CA 1.509 57.918 56.400 0.014 0.000 0.799 200 E CB -0.150 29.597 29.700 0.078 0.000 0.748 200 E HN 0.453 nan 8.360 nan 0.000 0.449 201 D N -0.109 120.262 120.400 -0.047 0.000 2.349 201 D HA 0.020 4.659 4.640 -0.001 0.000 0.214 201 D C -0.348 175.927 176.300 -0.041 0.000 1.063 201 D CA 0.154 54.129 54.000 -0.042 0.000 0.847 201 D CB 0.346 41.128 40.800 -0.031 0.000 0.933 201 D HN 0.129 nan 8.370 nan 0.000 0.513 202 E N -0.085 120.087 120.200 -0.048 0.000 2.476 202 E HA -0.163 4.187 4.350 -0.001 0.000 0.251 202 E C -0.441 176.170 176.600 0.018 0.000 1.130 202 E CA -0.086 56.302 56.400 -0.020 0.000 0.736 202 E CB -1.400 28.273 29.700 -0.045 0.000 1.298 202 E HN 0.073 nan 8.360 nan 0.000 0.400 203 V N 1.896 121.825 119.914 0.024 0.000 2.485 203 V HA 0.082 4.202 4.120 -0.001 0.000 0.287 203 V C -1.154 175.016 176.094 0.126 0.000 1.022 203 V CA -0.704 61.621 62.300 0.042 0.000 1.067 203 V CB 0.180 32.013 31.823 0.016 0.000 0.967 203 V HN 0.112 nan 8.190 nan 0.000 0.479 204 P HA 0.225 nan 4.420 nan 0.000 0.269 204 P C -0.837 176.562 177.300 0.165 0.000 1.215 204 P CA 0.246 63.396 63.100 0.085 0.000 0.780 204 P CB 0.540 32.231 31.700 -0.015 0.000 0.898 205 F N -1.544 118.342 119.950 -0.108 0.000 2.745 205 F HA 0.742 5.269 4.527 -0.000 0.000 0.316 205 F C -0.913 174.786 175.800 -0.167 0.000 1.155 205 F CA -1.888 56.008 58.000 -0.172 0.000 0.937 205 F CB 0.452 39.274 39.000 -0.296 0.000 1.361 205 F HN 0.358 nan 8.300 nan 0.000 0.472 206 A N 0.868 123.602 122.820 -0.142 0.000 2.566 206 A HA 0.502 4.821 4.320 -0.001 0.000 0.245 206 A C 0.328 177.811 177.584 -0.170 0.000 1.056 206 A CA 1.017 52.995 52.037 -0.098 0.000 0.757 206 A CB -1.292 17.776 19.000 0.115 0.000 0.979 206 A HN 1.996 nan 8.150 nan 0.000 0.508 207 G N 0.497 109.202 108.800 -0.160 0.000 2.519 207 G HA2 0.418 4.378 3.960 -0.001 0.000 0.292 207 G HA3 0.418 4.378 3.960 -0.001 0.000 0.292 207 G C -0.046 174.815 174.900 -0.064 0.000 1.507 207 G CA -0.019 44.994 45.100 -0.144 0.000 0.806 207 G HN 1.202 nan 8.290 nan 0.000 0.523 208 F N 0.652 120.524 119.950 -0.130 0.000 2.186 208 F HA 0.219 4.745 4.527 -0.001 0.000 0.299 208 F C 0.427 176.191 175.800 -0.059 0.000 1.090 208 F CA 1.662 59.626 58.000 -0.059 0.000 1.307 208 F CB 0.590 39.587 39.000 -0.005 0.000 1.019 208 F HN 0.327 nan 8.300 nan 0.000 0.489 209 D N -0.067 120.044 120.400 -0.482 0.000 2.330 209 D HA 0.258 4.897 4.640 -0.001 0.000 0.249 209 D C -2.225 173.911 176.300 -0.274 0.000 1.306 209 D CA -2.261 51.407 54.000 -0.554 0.000 0.956 209 D CB 1.400 41.771 40.800 -0.717 0.000 1.261 209 D HN -0.099 nan 8.370 nan 0.000 0.544 210 P HA -0.148 nan 4.420 nan 0.000 0.216 210 P C 1.224 178.429 177.300 -0.158 0.000 1.150 210 P CA 0.866 63.831 63.100 -0.225 0.000 0.843 210 P CB 0.515 32.095 31.700 -0.201 0.000 0.787 211 E N -0.641 119.475 120.200 -0.141 0.000 2.051 211 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 211 E C 1.848 178.403 176.600 -0.074 0.000 0.991 211 E CA 1.043 57.385 56.400 -0.096 0.000 0.799 211 E CB -0.497 29.149 29.700 -0.091 0.000 0.748 211 E HN 0.036 nan 8.360 nan 0.000 0.449 212 L N 0.782 121.957 121.223 -0.080 0.000 2.083 212 L HA -0.131 4.209 4.340 -0.001 0.000 0.209 212 L C 2.336 179.187 176.870 -0.032 0.000 1.083 212 L CA 1.869 56.685 54.840 -0.040 0.000 0.752 212 L CB -0.716 41.336 42.059 -0.012 0.000 0.899 212 L HN 0.157 nan 8.230 nan 0.000 0.433 213 A N -1.231 121.555 122.820 -0.057 0.000 1.930 213 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 213 A C 2.195 179.785 177.584 0.010 0.000 1.175 213 A CA 1.654 53.670 52.037 -0.034 0.000 0.627 213 A CB -0.766 18.146 19.000 -0.147 0.000 0.815 213 A HN 0.369 nan 8.150 nan 0.000 0.443 214 L N 0.896 122.107 121.223 -0.021 0.000 2.046 214 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 214 L C 2.765 179.629 176.870 -0.008 0.000 1.077 214 L CA 2.824 57.659 54.840 -0.009 0.000 0.747 214 L CB -0.758 41.283 42.059 -0.030 0.000 0.896 214 L HN 0.503 nan 8.230 nan 0.000 0.432 215 S N -2.241 113.452 115.700 -0.011 0.000 2.399 215 S HA -0.151 4.318 4.470 -0.001 0.000 0.231 215 S C 2.016 176.622 174.600 0.011 0.000 1.022 215 S CA 1.300 59.498 58.200 -0.004 0.000 0.983 215 S CB -0.798 62.400 63.200 -0.003 0.000 0.803 215 S HN 0.473 nan 8.310 nan 0.000 0.480 216 S N 1.824 117.536 115.700 0.019 0.000 2.383 216 S HA 0.154 4.623 4.470 -0.001 0.000 0.227 216 S C 1.738 176.389 174.600 0.086 0.000 1.026 216 S CA 1.168 59.394 58.200 0.044 0.000 0.981 216 S CB -0.498 62.722 63.200 0.034 0.000 0.818 216 S HN 0.525 nan 8.310 nan 0.000 0.472 217 I N 1.438 122.056 120.570 0.081 0.000 2.226 217 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 217 I C 2.337 178.425 176.117 -0.047 0.000 1.100 217 I CA 1.249 62.582 61.300 0.054 0.000 1.374 217 I CB -0.247 37.748 38.000 -0.008 0.000 1.057 217 I HN 0.210 nan 8.210 nan 0.000 0.413 218 K N 0.185 120.558 120.400 -0.045 0.000 2.097 218 K HA -0.202 4.118 4.320 -0.001 0.000 0.206 218 K C 2.280 178.876 176.600 -0.006 0.000 1.049 218 K CA 1.115 57.372 56.287 -0.051 0.000 0.933 218 K CB -0.210 32.268 32.500 -0.037 0.000 0.717 218 K HN 0.230 nan 8.250 nan 0.000 0.442 219 R N 1.289 121.805 120.500 0.026 0.000 2.070 219 R HA -0.105 4.234 4.340 -0.001 0.000 0.233 219 R C 2.241 178.588 176.300 0.079 0.000 1.137 219 R CA 1.250 57.378 56.100 0.047 0.000 0.945 219 R CB -0.295 30.038 30.300 0.055 0.000 0.845 219 R HN 0.144 nan 8.270 nan 0.000 0.430 220 L N 0.749 122.055 121.223 0.138 0.000 2.079 220 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 220 L C 2.501 179.531 176.870 0.267 0.000 1.081 220 L CA 1.572 56.557 54.840 0.242 0.000 0.752 220 L CB -0.364 41.953 42.059 0.429 0.000 0.896 220 L HN 0.222 nan 8.230 nan 0.000 0.433 221 K N -0.453 120.035 120.400 0.146 0.000 2.147 221 K HA -0.159 4.160 4.320 -0.001 0.000 0.205 221 K C 2.056 178.706 176.600 0.082 0.000 1.049 221 K CA 0.937 57.279 56.287 0.090 0.000 0.936 221 K CB 0.009 32.450 32.500 -0.099 0.000 0.722 221 K HN 0.228 nan 8.250 nan 0.000 0.446 222 E N 0.506 120.738 120.200 0.053 0.000 2.072 222 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 222 E C 2.154 178.774 176.600 0.034 0.000 0.985 222 E CA 0.821 57.241 56.400 0.033 0.000 0.801 222 E CB -0.268 29.442 29.700 0.017 0.000 0.750 222 E HN 0.048 nan 8.360 nan 0.000 0.452 223 V N 1.041 120.980 119.914 0.043 0.000 2.343 223 V HA -0.217 3.902 4.120 -0.001 0.000 0.247 223 V C 2.572 178.700 176.094 0.057 0.000 1.051 223 V CA 1.347 63.649 62.300 0.003 0.000 1.036 223 V CB -0.571 31.248 31.823 -0.007 0.000 0.654 223 V HN 0.062 nan 8.190 nan 0.000 0.451 224 V N -0.435 119.561 119.914 0.137 0.000 2.343 224 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 224 V C 2.490 178.650 176.094 0.110 0.000 1.051 224 V CA 1.894 64.291 62.300 0.161 0.000 1.036 224 V CB -0.676 31.292 31.823 0.241 0.000 0.654 224 V HN 0.517 nan 8.190 nan 0.000 0.451 225 K N -0.199 120.251 120.400 0.084 0.000 2.147 225 K HA -0.190 4.129 4.320 -0.001 0.000 0.205 225 K C 2.236 178.860 176.600 0.040 0.000 1.049 225 K CA 1.346 57.666 56.287 0.055 0.000 0.936 225 K CB -0.143 32.380 32.500 0.038 0.000 0.722 225 K HN 0.439 nan 8.250 nan 0.000 0.446 226 K N 0.194 120.613 120.400 0.030 0.000 2.098 226 K HA -0.044 4.275 4.320 -0.001 0.000 0.203 226 K C 1.677 178.295 176.600 0.029 0.000 1.051 226 K CA 0.811 57.105 56.287 0.013 0.000 0.957 226 K CB 0.297 32.785 32.500 -0.020 0.000 0.738 226 K HN 0.061 nan 8.250 nan 0.000 0.447 227 E N 0.419 120.654 120.200 0.059 0.000 2.447 227 E HA 0.035 4.385 4.350 -0.001 0.000 0.204 227 E C -0.459 176.228 176.600 0.144 0.000 0.977 227 E CA 0.131 56.606 56.400 0.125 0.000 0.950 227 E CB 0.587 30.416 29.700 0.216 0.000 0.975 227 E HN 0.129 nan 8.360 nan 0.000 0.496 228 K N 1.727 122.194 120.400 0.112 0.000 3.451 228 K HA -0.151 4.169 4.320 -0.001 0.000 0.273 228 K C -2.359 174.281 176.600 0.067 0.000 0.944 228 K CA 0.304 56.638 56.287 0.079 0.000 0.734 228 K CB -1.377 31.155 32.500 0.053 0.000 1.437 228 K HN 0.240 nan 8.250 nan 0.000 0.454 229 P HA 0.238 nan 4.420 nan 0.000 0.278 229 P C 0.337 177.594 177.300 -0.071 0.000 1.266 229 P CA -0.720 62.382 63.100 0.004 0.000 0.807 229 P CB 0.565 32.270 31.700 0.009 0.000 1.094 230 I N -1.565 118.938 120.570 -0.113 0.000 2.474 230 I HA 0.467 4.636 4.170 -0.001 0.000 0.287 230 I C -0.140 175.777 176.117 -0.334 0.000 1.048 230 I CA -0.667 60.506 61.300 -0.212 0.000 1.383 230 I CB 0.161 38.065 38.000 -0.159 0.000 1.412 230 I HN 0.088 nan 8.210 nan 0.000 0.531 231 I N 5.552 125.762 120.570 -0.599 0.000 2.433 231 I HA 0.455 4.625 4.170 -0.001 0.000 0.292 231 I C -0.983 174.406 176.117 -1.213 0.000 1.001 231 I CA -0.315 60.532 61.300 -0.755 0.000 1.119 231 I CB 1.581 39.119 38.000 -0.770 0.000 1.289 231 I HN 0.443 nan 8.210 nan 0.000 0.438 232 F N 5.083 124.600 119.950 -0.722 0.000 2.507 232 F HA 0.580 5.106 4.527 -0.001 0.000 0.325 232 F C -0.314 175.087 175.800 -0.666 0.000 1.116 232 F CA -0.558 57.096 58.000 -0.576 0.000 0.930 232 F CB 1.413 40.354 39.000 -0.098 0.000 1.146 232 F HN 0.156 nan 8.300 nan 0.000 0.447 233 F N 0.102 120.106 119.950 0.089 0.000 2.457 233 F HA 0.548 5.074 4.527 -0.001 0.000 0.330 233 F C 1.457 177.314 175.800 0.095 0.000 1.069 233 F CA -0.628 57.394 58.000 0.037 0.000 1.009 233 F CB 0.626 39.629 39.000 0.005 0.000 1.276 233 F HN 0.574 nan 8.300 nan 0.000 0.492 234 G N -1.182 107.775 108.800 0.261 0.000 2.394 234 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.215 234 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.215 234 G C 0.382 175.229 174.900 -0.089 0.000 1.165 234 G CA 0.613 45.760 45.100 0.078 0.000 0.784 234 G HN 0.580 nan 8.290 nan 0.000 0.535 235 H N -0.154 119.051 119.070 0.225 0.000 2.695 235 H HA 0.196 4.751 4.556 -0.001 0.000 0.222 235 H C -1.510 173.918 175.328 0.167 0.000 1.412 235 H CA -0.672 55.443 56.048 0.112 0.000 1.347 235 H CB 0.714 30.296 29.762 -0.299 0.000 1.858 235 H HN 0.184 nan 8.280 nan 0.000 0.519 236 D N 1.953 122.570 120.400 0.362 0.000 2.460 236 D HA 0.194 4.834 4.640 -0.001 0.000 0.232 236 D C 1.292 177.749 176.300 0.262 0.000 1.079 236 D CA -0.445 53.723 54.000 0.280 0.000 0.864 236 D CB 0.643 41.623 40.800 0.299 0.000 1.048 236 D HN 0.299 nan 8.370 nan 0.000 0.523 237 I N 2.284 122.967 120.570 0.189 0.000 2.264 237 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 237 I C 2.074 178.274 176.117 0.139 0.000 1.111 237 I CA 0.815 62.205 61.300 0.150 0.000 1.382 237 I CB 0.222 38.285 38.000 0.106 0.000 1.060 237 I HN 0.373 nan 8.210 nan 0.000 0.418 238 E N 0.386 120.661 120.200 0.124 0.000 2.028 238 E HA -0.267 4.083 4.350 -0.001 0.000 0.191 238 E C 2.054 178.729 176.600 0.125 0.000 0.988 238 E CA 1.137 57.598 56.400 0.102 0.000 0.799 238 E CB -0.438 29.306 29.700 0.072 0.000 0.755 238 E HN 0.545 nan 8.360 nan 0.000 0.447 239 Q N 0.823 120.721 119.800 0.163 0.000 2.124 239 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 239 Q C 2.139 178.267 176.000 0.214 0.000 0.977 239 Q CA 1.482 57.397 55.803 0.186 0.000 0.850 239 Q CB -0.024 28.871 28.738 0.262 0.000 0.901 239 Q HN 0.271 nan 8.270 nan 0.000 0.429 240 E N 0.456 120.827 120.200 0.285 0.000 2.171 240 E HA -0.254 4.095 4.350 -0.001 0.000 0.197 240 E C 1.576 178.310 176.600 0.223 0.000 0.997 240 E CA 1.300 57.911 56.400 0.352 0.000 0.810 240 E CB 0.080 30.009 29.700 0.382 0.000 0.738 240 E HN 0.317 nan 8.360 nan 0.000 0.467 241 K N -0.144 120.348 120.400 0.154 0.000 2.211 241 K HA -0.116 4.203 4.320 -0.001 0.000 0.204 241 K C 2.103 178.754 176.600 0.085 0.000 1.047 241 K CA 1.548 57.897 56.287 0.103 0.000 0.935 241 K CB -0.029 32.518 32.500 0.079 0.000 0.728 241 K HN 0.151 nan 8.250 nan 0.000 0.452 242 S N -0.882 114.870 115.700 0.086 0.000 2.559 242 S HA 0.113 4.582 4.470 -0.001 0.000 0.226 242 S C 0.607 175.230 174.600 0.038 0.000 1.000 242 S CA -0.723 57.509 58.200 0.053 0.000 0.948 242 S CB -0.131 63.093 63.200 0.039 0.000 0.870 242 S HN 0.118 nan 8.310 nan 0.000 0.497 243 C N 3.799 123.131 119.300 0.054 0.000 2.634 243 C HA 0.290 4.750 4.460 -0.001 0.000 0.418 243 C C 1.048 175.978 174.990 -0.100 0.000 1.373 243 C CA -0.403 58.574 59.018 -0.069 0.000 1.756 243 C CB -0.999 26.681 27.740 -0.101 0.000 2.589 243 C HN 0.510 nan 8.230 nan 0.000 0.602 244 R N 2.424 122.797 120.500 -0.210 0.000 2.296 244 R HA 0.402 4.741 4.340 -0.001 0.000 0.323 244 R C 0.087 176.315 176.300 -0.121 0.000 1.067 244 R CA -0.102 55.911 56.100 -0.145 0.000 0.946 244 R CB 0.322 30.526 30.300 -0.161 0.000 0.991 244 R HN 0.734 nan 8.270 nan 0.000 0.448 245 V N 0.902 120.853 119.914 0.061 0.000 2.994 245 V HA 0.472 4.591 4.120 -0.001 0.000 0.318 245 V C 0.084 176.355 176.094 0.295 0.000 1.085 245 V CA -1.306 61.142 62.300 0.246 0.000 0.998 245 V CB 1.215 33.243 31.823 0.341 0.000 1.063 245 V HN 0.579 nan 8.190 nan 0.000 0.447 246 F N 4.326 124.439 119.950 0.271 0.000 2.604 246 F HA 0.253 4.780 4.527 -0.001 0.000 0.390 246 F C -0.880 175.007 175.800 0.145 0.000 1.053 246 F CA -0.761 57.383 58.000 0.240 0.000 1.256 246 F CB 0.763 39.835 39.000 0.121 0.000 0.996 246 F HN 0.572 nan 8.300 nan 0.000 0.564 247 P HA -0.000 nan 4.420 nan 0.000 0.255 247 P C -0.288 176.915 177.300 -0.162 0.000 1.248 247 P CA 0.257 62.793 63.100 -0.939 0.000 0.807 247 P CB 0.107 31.400 31.700 -0.678 0.000 1.150 248 E N 1.237 121.432 120.200 -0.008 0.000 2.392 248 E HA 0.274 4.623 4.350 -0.001 0.000 0.259 248 E C -0.446 176.230 176.600 0.126 0.000 1.108 248 E CA -0.218 56.171 56.400 -0.019 0.000 0.916 248 E CB 0.216 29.879 29.700 -0.062 0.000 0.989 248 E HN 0.200 nan 8.360 nan 0.000 0.432 249 Y N 1.199 121.455 120.300 -0.074 0.000 2.644 249 Y HA 0.617 5.167 4.550 -0.001 0.000 0.338 249 Y C -0.617 175.201 175.900 -0.135 0.000 1.119 249 Y CA -1.362 56.631 58.100 -0.177 0.000 1.060 249 Y CB 0.666 38.786 38.460 -0.566 0.000 1.294 249 Y HN 0.462 nan 8.280 nan 0.000 0.472 250 I N 0.000 120.625 120.570 0.091 0.000 2.984 250 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 250 I CA 0.000 61.320 61.300 0.033 0.000 1.566 250 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494