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 1nc1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIGAME EEVTLLRDKI ENRQTISLGG CEIYTGQLNG TEVALLKSGI DATA SEQUENCE GKVAAALGAT LLLEHCKPDV IINTGSAGGL APTLKVGDIV VSDEARYHDA DATA SEQUENCE DVTAFGYEYG QLPGCPAGFK ADDKLIAAAE ACIAELNLNA VRGLIVSGDA DATA SEQUENCE FINGSVGLAK IRHNFPQAIA VEMEATAIAH VCHNFNVPFV VVRAISDVAD DATA SEQUENCE QQSHLSFDEF LAVAAKQSSL MVESLVQKLA HG 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 K N 2.498 122.892 120.400 -0.011 0.000 2.358 2 K HA 0.737 5.057 4.320 -0.000 0.000 0.260 2 K C -1.924 174.675 176.600 -0.001 0.000 0.956 2 K CA -0.582 55.703 56.287 -0.005 0.000 0.834 2 K CB 1.541 34.039 32.500 -0.002 0.000 1.102 2 K HN 0.807 nan 8.250 nan 0.000 0.431 3 I N 3.249 123.821 120.570 0.003 0.000 2.321 3 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 3 I C 0.651 176.778 176.117 0.016 0.000 0.998 3 I CA -0.695 60.610 61.300 0.009 0.000 1.227 3 I CB 1.798 39.802 38.000 0.007 0.000 1.368 3 I HN 0.685 nan 8.210 nan 0.000 0.466 4 G N 7.202 116.012 108.800 0.017 0.000 2.372 4 G HA2 0.694 4.653 3.960 -0.000 0.000 0.283 4 G HA3 0.694 4.653 3.960 -0.000 0.000 0.283 4 G C -0.620 174.297 174.900 0.028 0.000 1.177 4 G CA -0.335 44.775 45.100 0.017 0.000 0.842 4 G HN 0.521 nan 8.290 nan 0.000 0.503 5 I N 1.705 122.293 120.570 0.030 0.000 2.499 5 I HA 0.388 4.558 4.170 -0.000 0.000 0.288 5 I C -0.637 175.502 176.117 0.036 0.000 1.048 5 I CA -0.583 60.741 61.300 0.040 0.000 1.062 5 I CB 2.320 40.349 38.000 0.047 0.000 1.238 5 I HN 0.221 nan 8.210 nan 0.000 0.426 6 I N 4.770 125.361 120.570 0.035 0.000 2.436 6 I HA 0.660 4.830 4.170 -0.000 0.000 0.289 6 I C 0.165 176.304 176.117 0.038 0.000 1.010 6 I CA -0.402 60.913 61.300 0.026 0.000 1.098 6 I CB 2.075 40.077 38.000 0.005 0.000 1.266 6 I HN 0.656 nan 8.210 nan 0.000 0.434 7 G N 2.842 111.669 108.800 0.046 0.000 2.524 7 G HA2 0.620 4.580 3.960 -0.000 0.000 0.310 7 G HA3 0.620 4.580 3.960 -0.000 0.000 0.310 7 G C 0.169 175.100 174.900 0.053 0.000 1.279 7 G CA -0.200 44.932 45.100 0.054 0.000 0.974 7 G HN 0.698 nan 8.290 nan 0.000 0.484 8 A N 1.456 124.312 122.820 0.060 0.000 1.878 8 A HA 0.430 4.750 4.320 -0.000 0.000 0.213 8 A C 1.242 178.865 177.584 0.064 0.000 1.192 8 A CA 0.730 52.802 52.037 0.059 0.000 0.619 8 A CB -0.179 18.864 19.000 0.072 0.000 0.837 8 A HN 0.579 nan 8.150 nan 0.000 0.446 9 M N -0.980 118.665 119.600 0.076 0.000 2.528 9 M HA 0.277 4.756 4.480 -0.000 0.000 0.318 9 M C 0.811 177.146 176.300 0.058 0.000 1.195 9 M CA -0.629 54.714 55.300 0.072 0.000 1.000 9 M CB 1.136 33.792 32.600 0.093 0.000 1.615 9 M HN 0.165 nan 8.290 nan 0.000 0.469 10 E N 1.070 121.299 120.200 0.049 0.000 2.049 10 E HA -0.223 4.126 4.350 -0.000 0.000 0.198 10 E C 1.543 178.154 176.600 0.018 0.000 1.007 10 E CA 2.003 58.425 56.400 0.037 0.000 0.809 10 E CB -0.025 29.690 29.700 0.025 0.000 0.749 10 E HN 0.622 nan 8.360 nan 0.000 0.450 11 E N 0.747 120.952 120.200 0.009 0.000 2.130 11 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 11 E C 1.862 178.461 176.600 -0.002 0.000 0.998 11 E CA 1.247 57.640 56.400 -0.011 0.000 0.806 11 E CB -0.227 29.452 29.700 -0.035 0.000 0.738 11 E HN 0.398 nan 8.360 nan 0.000 0.459 12 E N -0.495 119.716 120.200 0.019 0.000 2.427 12 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 12 E C 1.578 178.197 176.600 0.031 0.000 1.028 12 E CA 0.932 57.349 56.400 0.028 0.000 0.864 12 E CB 0.359 30.088 29.700 0.049 0.000 0.813 12 E HN 0.318 nan 8.360 nan 0.000 0.514 13 V N -3.808 116.125 119.914 0.032 0.000 3.604 13 V HA 0.117 4.237 4.120 -0.000 0.000 0.277 13 V C 1.962 178.044 176.094 -0.019 0.000 1.399 13 V CA 0.602 62.923 62.300 0.035 0.000 1.034 13 V CB 0.447 32.329 31.823 0.098 0.000 0.824 13 V HN 0.055 nan 8.190 nan 0.000 0.439 14 T N 1.257 115.791 114.554 -0.033 0.000 2.720 14 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 14 T C 1.778 176.434 174.700 -0.075 0.000 1.037 14 T CA 2.556 64.612 62.100 -0.073 0.000 1.144 14 T CB -0.478 68.359 68.868 -0.052 0.000 0.864 14 T HN 0.556 nan 8.240 nan 0.000 0.444 15 L N 0.286 121.482 121.223 -0.045 0.000 2.046 15 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 15 L C 2.695 179.540 176.870 -0.041 0.000 1.077 15 L CA 1.152 55.969 54.840 -0.039 0.000 0.747 15 L CB -0.596 41.449 42.059 -0.022 0.000 0.896 15 L HN 0.284 nan 8.230 nan 0.000 0.432 16 L N -0.428 120.776 121.223 -0.032 0.000 2.056 16 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 16 L C 2.874 179.710 176.870 -0.056 0.000 1.078 16 L CA 1.106 55.932 54.840 -0.023 0.000 0.749 16 L CB -0.512 41.550 42.059 0.004 0.000 0.901 16 L HN 0.266 nan 8.230 nan 0.000 0.433 17 R N 0.421 120.851 120.500 -0.117 0.000 2.091 17 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 17 R C 1.746 177.931 176.300 -0.192 0.000 1.136 17 R CA 1.953 57.900 56.100 -0.254 0.000 0.959 17 R CB -0.181 29.811 30.300 -0.512 0.000 0.856 17 R HN 0.320 nan 8.270 nan 0.000 0.437 18 D N 0.254 120.571 120.400 -0.139 0.000 2.263 18 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 18 D C 1.242 177.505 176.300 -0.062 0.000 0.971 18 D CA 1.159 55.102 54.000 -0.096 0.000 0.867 18 D CB 0.088 40.844 40.800 -0.072 0.000 0.929 18 D HN 0.370 nan 8.370 nan 0.000 0.492 19 K N -0.076 120.294 120.400 -0.050 0.000 2.379 19 K HA 0.163 4.483 4.320 -0.000 0.000 0.194 19 K C 0.715 177.305 176.600 -0.016 0.000 1.031 19 K CA -0.108 56.163 56.287 -0.026 0.000 1.037 19 K CB 0.892 33.383 32.500 -0.015 0.000 0.824 19 K HN 0.109 nan 8.250 nan 0.000 0.516 20 I N 2.888 123.445 120.570 -0.022 0.000 2.587 20 I HA -0.057 4.113 4.170 -0.000 0.000 0.284 20 I C 0.255 176.373 176.117 0.002 0.000 1.134 20 I CA 0.456 61.756 61.300 0.000 0.000 1.410 20 I CB 0.340 38.349 38.000 0.015 0.000 1.392 20 I HN 0.060 nan 8.210 nan 0.000 0.545 21 E N 5.859 126.066 120.200 0.011 0.000 2.227 21 E HA 0.290 4.639 4.350 -0.000 0.000 0.268 21 E C -0.113 176.499 176.600 0.019 0.000 0.990 21 E CA -0.735 55.672 56.400 0.011 0.000 0.856 21 E CB 0.775 30.481 29.700 0.010 0.000 1.159 21 E HN 0.492 nan 8.360 nan 0.000 0.401 22 N N 1.529 120.240 118.700 0.018 0.000 2.754 22 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 22 N C -0.634 174.895 175.510 0.031 0.000 1.093 22 N CA 0.750 53.813 53.050 0.022 0.000 0.699 22 N CB -1.121 37.379 38.487 0.022 0.000 1.016 22 N HN 0.486 nan 8.380 nan 0.000 0.552 23 R N 0.978 121.497 120.500 0.032 0.000 2.442 23 R HA 0.172 4.512 4.340 -0.000 0.000 0.291 23 R C -0.154 176.183 176.300 0.061 0.000 1.069 23 R CA 0.413 56.543 56.100 0.051 0.000 1.022 23 R CB 0.553 30.877 30.300 0.039 0.000 0.976 23 R HN 0.197 nan 8.270 nan 0.000 0.443 24 Q N 1.610 121.459 119.800 0.082 0.000 2.394 24 Q HA 0.325 4.665 4.340 -0.000 0.000 0.273 24 Q C -1.200 174.861 176.000 0.101 0.000 1.089 24 Q CA -0.826 55.021 55.803 0.073 0.000 0.812 24 Q CB 2.959 31.727 28.738 0.051 0.000 1.353 24 Q HN 0.542 nan 8.270 nan 0.000 0.438 25 T N 2.245 116.850 114.554 0.085 0.000 2.823 25 T HA 0.547 4.896 4.350 -0.000 0.000 0.279 25 T C -0.598 174.078 174.700 -0.040 0.000 0.998 25 T CA -0.532 61.603 62.100 0.059 0.000 0.994 25 T CB 0.668 69.625 68.868 0.148 0.000 0.960 25 T HN 0.290 nan 8.240 nan 0.000 0.448 26 I N 2.623 123.107 120.570 -0.143 0.000 2.418 26 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 26 I C 0.119 176.122 176.117 -0.190 0.000 1.008 26 I CA -0.658 60.546 61.300 -0.161 0.000 1.104 26 I CB 1.521 39.379 38.000 -0.237 0.000 1.264 26 I HN 0.513 nan 8.210 nan 0.000 0.438 27 S N 7.046 122.670 115.700 -0.128 0.000 2.429 27 S HA 0.762 5.232 4.470 -0.000 0.000 0.302 27 S C -0.591 173.945 174.600 -0.108 0.000 1.115 27 S CA -0.432 57.701 58.200 -0.112 0.000 1.095 27 S CB 1.226 64.388 63.200 -0.064 0.000 0.987 27 S HN 0.470 nan 8.310 nan 0.000 0.474 28 L N 2.084 123.236 121.223 -0.118 0.000 2.592 28 L HA 0.654 4.994 4.340 -0.000 0.000 0.258 28 L C 0.380 177.197 176.870 -0.089 0.000 0.926 28 L CA 0.527 55.305 54.840 -0.104 0.000 0.885 28 L CB 0.997 42.971 42.059 -0.141 0.000 1.380 28 L HN 0.741 nan 8.230 nan 0.000 0.415 29 G N 2.736 111.498 108.800 -0.064 0.000 2.321 29 G HA2 0.078 4.037 3.960 -0.000 0.000 0.287 29 G HA3 0.078 4.037 3.960 -0.000 0.000 0.287 29 G C 1.192 176.061 174.900 -0.051 0.000 1.018 29 G CA 1.139 46.208 45.100 -0.052 0.000 0.855 29 G HN 2.430 nan 8.290 nan 0.000 0.507 30 G N -3.021 105.749 108.800 -0.050 0.000 2.148 30 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.254 30 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.254 30 G C 0.550 175.419 174.900 -0.052 0.000 0.981 30 G CA 0.736 45.811 45.100 -0.043 0.000 0.670 30 G HN 1.520 nan 8.290 nan 0.000 0.528 31 C N 0.029 119.283 119.300 -0.077 0.000 2.630 31 C HA 0.867 5.327 4.460 -0.000 0.000 0.346 31 C C 0.027 174.928 174.990 -0.148 0.000 1.245 31 C CA -1.033 57.926 59.018 -0.099 0.000 1.804 31 C CB 1.950 29.623 27.740 -0.111 0.000 2.279 31 C HN 0.457 nan 8.230 nan 0.000 0.498 32 E N 1.029 121.106 120.200 -0.205 0.000 2.234 32 E HA 0.572 4.922 4.350 -0.000 0.000 0.266 32 E C -1.392 174.858 176.600 -0.583 0.000 0.877 32 E CA -0.142 56.028 56.400 -0.383 0.000 0.758 32 E CB 2.161 31.646 29.700 -0.358 0.000 1.170 32 E HN 0.511 nan 8.360 nan 0.000 0.415 33 I N 2.897 123.086 120.570 -0.635 0.000 2.436 33 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 33 I C -1.071 174.689 176.117 -0.596 0.000 1.010 33 I CA -0.845 60.142 61.300 -0.522 0.000 1.098 33 I CB 1.082 38.896 38.000 -0.310 0.000 1.266 33 I HN 0.380 nan 8.210 nan 0.000 0.434 34 Y N 3.800 124.085 120.300 -0.025 0.000 2.328 34 Y HA 0.467 5.017 4.550 -0.000 0.000 0.337 34 Y C 0.667 176.564 175.900 -0.004 0.000 0.966 34 Y CA -0.920 57.172 58.100 -0.013 0.000 1.136 34 Y CB 1.743 40.198 38.460 -0.009 0.000 1.170 34 Y HN 0.482 nan 8.280 nan 0.000 0.470 35 T N -0.095 114.528 114.554 0.114 0.000 2.925 35 T HA 0.950 5.300 4.350 -0.000 0.000 0.285 35 T C 0.331 175.077 174.700 0.077 0.000 1.021 35 T CA -0.164 61.983 62.100 0.079 0.000 1.042 35 T CB 1.955 70.859 68.868 0.059 0.000 1.037 35 T HN 1.080 nan 8.240 nan 0.000 0.481 36 G N 1.080 109.915 108.800 0.058 0.000 2.334 36 G HA2 0.394 4.354 3.960 -0.000 0.000 0.249 36 G HA3 0.394 4.354 3.960 -0.000 0.000 0.249 36 G C -2.138 172.785 174.900 0.039 0.000 1.327 36 G CA -0.917 44.211 45.100 0.046 0.000 0.979 36 G HN 0.853 nan 8.290 nan 0.000 0.471 37 Q N -0.840 118.980 119.800 0.034 0.000 2.365 37 Q HA 0.740 5.080 4.340 -0.000 0.000 0.269 37 Q C -0.918 175.101 176.000 0.030 0.000 1.061 37 Q CA -0.568 55.254 55.803 0.032 0.000 0.816 37 Q CB 2.646 31.403 28.738 0.031 0.000 1.325 37 Q HN 0.696 nan 8.270 nan 0.000 0.446 38 L N 3.101 124.344 121.223 0.033 0.000 2.295 38 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 38 L C -0.820 176.074 176.870 0.040 0.000 1.018 38 L CA 0.135 54.993 54.840 0.030 0.000 0.841 38 L CB 0.398 42.475 42.059 0.030 0.000 1.218 38 L HN 0.646 nan 8.230 nan 0.000 0.424 39 N N 4.471 123.192 118.700 0.036 0.000 2.725 39 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 39 N C 1.006 176.559 175.510 0.072 0.000 1.031 39 N CA 1.159 54.235 53.050 0.043 0.000 0.720 39 N CB -1.130 37.385 38.487 0.046 0.000 0.930 39 N HN 1.202 nan 8.380 nan 0.000 0.543 40 G N -2.199 106.638 108.800 0.061 0.000 2.253 40 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.251 40 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.251 40 G C 0.235 175.184 174.900 0.082 0.000 0.998 40 G CA 0.754 45.902 45.100 0.079 0.000 0.621 40 G HN 0.516 nan 8.290 nan 0.000 0.524 41 T N 1.260 115.856 114.554 0.070 0.000 2.806 41 T HA 0.510 4.860 4.350 -0.000 0.000 0.290 41 T C 0.036 174.749 174.700 0.023 0.000 0.966 41 T CA -0.156 61.963 62.100 0.031 0.000 1.060 41 T CB 1.904 70.778 68.868 0.010 0.000 0.927 41 T HN 0.361 nan 8.240 nan 0.000 0.485 42 E N 3.056 123.264 120.200 0.013 0.000 2.351 42 E HA 0.291 4.641 4.350 -0.000 0.000 0.266 42 E C -0.227 176.383 176.600 0.016 0.000 1.031 42 E CA -0.234 56.176 56.400 0.016 0.000 0.911 42 E CB 0.004 29.710 29.700 0.010 0.000 0.986 42 E HN 0.492 nan 8.360 nan 0.000 0.446 43 V N 1.029 120.959 119.914 0.027 0.000 3.141 43 V HA 0.986 5.106 4.120 -0.000 0.000 0.312 43 V C -0.734 175.383 176.094 0.039 0.000 1.157 43 V CA -0.752 61.566 62.300 0.030 0.000 1.041 43 V CB 1.915 33.760 31.823 0.036 0.000 1.071 43 V HN 0.685 nan 8.190 nan 0.000 0.441 44 A N 2.394 125.237 122.820 0.038 0.000 2.499 44 A HA 0.766 5.085 4.320 -0.000 0.000 0.280 44 A C -1.273 176.335 177.584 0.040 0.000 1.135 44 A CA -0.370 51.689 52.037 0.037 0.000 0.744 44 A CB 1.126 20.139 19.000 0.021 0.000 1.213 44 A HN 1.531 nan 8.150 nan 0.000 0.434 45 L N 3.394 124.663 121.223 0.077 0.000 2.272 45 L HA 0.794 5.133 4.340 -0.000 0.000 0.289 45 L C -0.940 175.965 176.870 0.058 0.000 1.032 45 L CA -0.608 54.298 54.840 0.110 0.000 0.810 45 L CB 1.273 43.458 42.059 0.210 0.000 1.205 45 L HN 0.663 nan 8.230 nan 0.000 0.422 46 L N 5.046 126.279 121.223 0.016 0.000 2.322 46 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 46 L C -0.605 176.267 176.870 0.004 0.000 1.014 46 L CA -0.309 54.498 54.840 -0.054 0.000 0.815 46 L CB 1.180 43.199 42.059 -0.067 0.000 1.247 46 L HN 0.720 nan 8.230 nan 0.000 0.421 47 K N 2.682 123.075 120.400 -0.011 0.000 2.292 47 K HA 0.277 4.597 4.320 -0.000 0.000 0.270 47 K C 0.645 177.240 176.600 -0.009 0.000 1.062 47 K CA 0.297 56.610 56.287 0.044 0.000 0.916 47 K CB 0.983 33.549 32.500 0.110 0.000 1.166 47 K HN 0.870 nan 8.250 nan 0.000 0.458 48 S N 2.690 118.389 115.700 -0.001 0.000 2.458 48 S HA 0.205 4.675 4.470 -0.000 0.000 0.223 48 S C 0.886 175.481 174.600 -0.007 0.000 1.019 48 S CA 0.274 58.465 58.200 -0.016 0.000 0.937 48 S CB -0.273 62.918 63.200 -0.015 0.000 0.788 48 S HN 0.947 nan 8.310 nan 0.000 0.511 49 G N 0.636 109.443 108.800 0.012 0.000 2.663 49 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.686 49 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.686 49 G C -0.790 174.124 174.900 0.022 0.000 1.288 49 G CA -0.562 44.547 45.100 0.015 0.000 0.836 49 G HN 0.479 nan 8.290 nan 0.000 0.584 50 I N 1.654 122.240 120.570 0.027 0.000 2.472 50 I HA 0.590 4.759 4.170 -0.000 0.000 0.290 50 I C 1.097 177.228 176.117 0.024 0.000 1.016 50 I CA 0.934 62.255 61.300 0.036 0.000 1.348 50 I CB 1.200 39.225 38.000 0.041 0.000 1.417 50 I HN 2.081 nan 8.210 nan 0.000 0.521 51 G N 4.686 113.504 108.800 0.030 0.000 2.619 51 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 51 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 51 G C 0.065 174.969 174.900 0.006 0.000 1.256 51 G CA -0.617 44.494 45.100 0.019 0.000 0.826 51 G HN 0.656 nan 8.290 nan 0.000 0.619 52 K N -0.157 120.244 120.400 0.001 0.000 2.057 52 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 52 K C 2.565 179.146 176.600 -0.033 0.000 1.049 52 K CA 1.733 58.018 56.287 -0.003 0.000 0.931 52 K CB -0.200 32.295 32.500 -0.008 0.000 0.714 52 K HN 0.312 nan 8.250 nan 0.000 0.440 53 V N 1.539 121.427 119.914 -0.043 0.000 2.379 53 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 53 V C 2.412 178.480 176.094 -0.043 0.000 1.044 53 V CA 1.908 64.177 62.300 -0.052 0.000 1.036 53 V CB -0.584 31.209 31.823 -0.050 0.000 0.664 53 V HN 0.358 nan 8.190 nan 0.000 0.453 54 A N 0.122 122.924 122.820 -0.030 0.000 1.877 54 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 54 A C 2.426 179.991 177.584 -0.032 0.000 1.186 54 A CA 2.195 54.216 52.037 -0.027 0.000 0.620 54 A CB -0.829 18.162 19.000 -0.014 0.000 0.822 54 A HN 0.561 nan 8.150 nan 0.000 0.443 55 A N -0.248 122.555 122.820 -0.029 0.000 1.902 55 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 55 A C 2.511 180.062 177.584 -0.056 0.000 1.181 55 A CA 2.121 54.136 52.037 -0.037 0.000 0.623 55 A CB -1.016 17.965 19.000 -0.030 0.000 0.818 55 A HN 1.059 nan 8.150 nan 0.000 0.443 56 A N -0.266 122.516 122.820 -0.063 0.000 1.877 56 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 56 A C 2.226 179.774 177.584 -0.061 0.000 1.186 56 A CA 1.489 53.478 52.037 -0.080 0.000 0.620 56 A CB -0.675 18.260 19.000 -0.108 0.000 0.822 56 A HN 0.623 nan 8.150 nan 0.000 0.443 57 L N -0.523 120.667 121.223 -0.054 0.000 1.989 57 L HA -0.137 4.202 4.340 -0.000 0.000 0.211 57 L C 2.505 179.341 176.870 -0.056 0.000 1.071 57 L CA 1.893 56.704 54.840 -0.047 0.000 0.749 57 L CB -0.724 41.309 42.059 -0.044 0.000 0.890 57 L HN 0.412 nan 8.230 nan 0.000 0.431 58 G N -1.069 107.695 108.800 -0.061 0.000 2.418 58 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 58 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 58 G C 1.621 176.472 174.900 -0.082 0.000 1.158 58 G CA 0.743 45.799 45.100 -0.073 0.000 0.771 58 G HN 0.599 nan 8.290 nan 0.000 0.545 59 A N 0.266 123.040 122.820 -0.078 0.000 1.902 59 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 59 A C 2.530 180.035 177.584 -0.132 0.000 1.181 59 A CA 2.445 54.426 52.037 -0.093 0.000 0.623 59 A CB -0.951 17.999 19.000 -0.083 0.000 0.818 59 A HN 0.295 nan 8.150 nan 0.000 0.443 60 T N 0.593 115.089 114.554 -0.097 0.000 2.708 60 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 60 T C 1.829 176.437 174.700 -0.153 0.000 1.037 60 T CA 1.479 63.513 62.100 -0.111 0.000 1.146 60 T CB -0.412 68.465 68.868 0.015 0.000 0.865 60 T HN 0.370 nan 8.240 nan 0.000 0.435 61 L N 0.274 121.437 121.223 -0.099 0.000 2.012 61 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 61 L C 2.512 179.330 176.870 -0.087 0.000 1.073 61 L CA 0.986 55.775 54.840 -0.085 0.000 0.748 61 L CB -0.650 41.350 42.059 -0.098 0.000 0.891 61 L HN 0.226 nan 8.230 nan 0.000 0.431 62 L N -0.153 121.004 121.223 -0.111 0.000 2.012 62 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 62 L C 2.351 179.152 176.870 -0.114 0.000 1.073 62 L CA 1.779 56.564 54.840 -0.091 0.000 0.748 62 L CB -0.444 41.560 42.059 -0.090 0.000 0.891 62 L HN 0.098 nan 8.230 nan 0.000 0.431 63 L N -1.096 119.986 121.223 -0.235 0.000 1.988 63 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 63 L C 2.672 179.353 176.870 -0.314 0.000 1.071 63 L CA 1.292 55.920 54.840 -0.353 0.000 0.744 63 L CB -0.861 40.768 42.059 -0.716 0.000 0.893 63 L HN 0.268 nan 8.230 nan 0.000 0.433 64 E N -0.621 119.375 120.200 -0.340 0.000 2.085 64 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 64 E C 2.041 178.611 176.600 -0.050 0.000 0.994 64 E CA 1.364 57.668 56.400 -0.159 0.000 0.801 64 E CB -0.244 29.410 29.700 -0.076 0.000 0.743 64 E HN 0.504 nan 8.360 nan 0.000 0.453 65 H N -0.599 118.403 119.070 -0.114 0.000 2.287 65 H HA 0.010 4.566 4.556 -0.000 0.000 0.309 65 H C 1.969 177.256 175.328 -0.069 0.000 1.059 65 H CA 1.547 57.549 56.048 -0.077 0.000 1.357 65 H CB -0.168 29.549 29.762 -0.075 0.000 1.409 65 H HN 0.150 nan 8.280 nan 0.000 0.515 66 C N 1.275 120.645 119.300 0.117 0.000 2.563 66 C HA 0.151 4.611 4.460 -0.000 0.000 0.268 66 C C 0.940 175.914 174.990 -0.026 0.000 1.365 66 C CA -0.072 58.977 59.018 0.052 0.000 1.754 66 C CB -0.594 27.214 27.740 0.113 0.000 1.932 66 C HN 0.572 nan 8.230 nan 0.000 0.536 67 K N 0.026 120.394 120.400 -0.052 0.000 3.451 67 K HA -0.164 4.156 4.320 -0.000 0.000 0.273 67 K C -2.342 174.237 176.600 -0.035 0.000 0.944 67 K CA 0.074 56.326 56.287 -0.059 0.000 0.734 67 K CB -1.253 31.216 32.500 -0.052 0.000 1.437 67 K HN 0.490 nan 8.250 nan 0.000 0.454 68 P HA -0.012 nan 4.420 nan 0.000 0.272 68 P C 0.029 177.325 177.300 -0.006 0.000 1.240 68 P CA -0.061 63.032 63.100 -0.013 0.000 0.791 68 P CB 0.644 32.338 31.700 -0.009 0.000 0.978 69 D N -0.763 119.638 120.400 0.001 0.000 2.213 69 D HA 0.022 4.662 4.640 -0.000 0.000 0.205 69 D C 0.810 177.122 176.300 0.020 0.000 0.961 69 D CA 1.239 55.243 54.000 0.007 0.000 0.853 69 D CB 0.318 41.119 40.800 0.001 0.000 0.967 69 D HN 0.297 nan 8.370 nan 0.000 0.496 70 V N -1.975 117.952 119.914 0.023 0.000 3.159 70 V HA 0.522 4.642 4.120 -0.000 0.000 0.308 70 V C -1.088 175.036 176.094 0.051 0.000 1.190 70 V CA -1.083 61.242 62.300 0.041 0.000 1.037 70 V CB 3.004 34.843 31.823 0.026 0.000 1.060 70 V HN -0.233 nan 8.190 nan 0.000 0.437 71 I N 2.681 123.305 120.570 0.090 0.000 2.465 71 I HA 0.580 4.750 4.170 -0.000 0.000 0.291 71 I C -0.585 175.604 176.117 0.120 0.000 1.014 71 I CA -0.766 60.591 61.300 0.094 0.000 1.093 71 I CB 1.749 39.811 38.000 0.103 0.000 1.267 71 I HN 0.647 nan 8.210 nan 0.000 0.431 72 I N 5.681 126.302 120.570 0.086 0.000 2.389 72 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 72 I C 0.221 176.388 176.117 0.082 0.000 0.999 72 I CA -0.434 60.919 61.300 0.088 0.000 1.129 72 I CB 1.628 39.662 38.000 0.056 0.000 1.288 72 I HN 0.522 nan 8.210 nan 0.000 0.444 73 N N 4.623 123.385 118.700 0.102 0.000 2.426 73 N HA 0.253 4.993 4.740 -0.000 0.000 0.257 73 N C -0.683 174.868 175.510 0.069 0.000 1.002 73 N CA -0.024 53.071 53.050 0.074 0.000 0.942 73 N CB 1.205 39.734 38.487 0.070 0.000 1.112 73 N HN 0.563 nan 8.380 nan 0.000 0.499 74 T N 1.880 116.468 114.554 0.057 0.000 2.937 74 T HA 0.816 5.166 4.350 -0.000 0.000 0.283 74 T C 0.166 174.901 174.700 0.058 0.000 1.012 74 T CA 0.476 62.609 62.100 0.054 0.000 0.997 74 T CB 1.244 70.140 68.868 0.047 0.000 1.136 74 T HN 0.833 nan 8.240 nan 0.000 0.551 75 G N 1.215 110.049 108.800 0.057 0.000 2.293 75 G HA2 0.267 4.227 3.960 -0.000 0.000 0.282 75 G HA3 0.267 4.227 3.960 -0.000 0.000 0.282 75 G C -0.427 174.518 174.900 0.076 0.000 1.299 75 G CA -0.008 45.133 45.100 0.068 0.000 1.018 75 G HN 1.403 nan 8.290 nan 0.000 0.478 76 S N -0.647 115.118 115.700 0.108 0.000 2.730 76 S HA 1.023 5.493 4.470 -0.000 0.000 0.284 76 S C 0.176 174.871 174.600 0.158 0.000 1.153 76 S CA 0.681 58.959 58.200 0.131 0.000 0.995 76 S CB 1.818 65.118 63.200 0.167 0.000 1.058 76 S HN 2.601 nan 8.310 nan 0.000 0.552 77 A N -0.258 122.656 122.820 0.157 0.000 2.608 77 A HA 0.740 5.060 4.320 -0.000 0.000 0.292 77 A C -0.249 177.401 177.584 0.110 0.000 1.066 77 A CA -0.507 51.605 52.037 0.126 0.000 0.676 77 A CB 0.589 19.636 19.000 0.078 0.000 1.277 77 A HN 1.496 nan 8.150 nan 0.000 0.413 78 G N 0.215 109.046 108.800 0.051 0.000 2.320 78 G HA2 0.552 4.512 3.960 -0.000 0.000 0.300 78 G HA3 0.552 4.512 3.960 -0.000 0.000 0.300 78 G C 0.363 175.263 174.900 0.000 0.000 1.126 78 G CA 0.317 45.419 45.100 0.003 0.000 0.896 78 G HN 1.345 nan 8.290 nan 0.000 0.436 79 G N 1.020 109.824 108.800 0.008 0.000 2.380 79 G HA2 0.423 4.382 3.960 -0.000 0.000 0.262 79 G HA3 0.423 4.382 3.960 -0.000 0.000 0.262 79 G C 0.666 175.562 174.900 -0.007 0.000 1.243 79 G CA -0.511 44.590 45.100 0.002 0.000 0.865 79 G HN 0.568 nan 8.290 nan 0.000 0.513 80 L N 1.728 122.948 121.223 -0.004 0.000 2.685 80 L HA 0.291 4.631 4.340 -0.000 0.000 0.235 80 L C 1.820 178.691 176.870 0.003 0.000 1.070 80 L CA -0.019 54.819 54.840 -0.003 0.000 0.888 80 L CB 0.041 42.099 42.059 -0.001 0.000 1.203 80 L HN 0.565 nan 8.230 nan 0.000 0.499 81 A N 1.613 124.436 122.820 0.005 0.000 2.440 81 A HA 0.248 4.568 4.320 -0.000 0.000 0.251 81 A C -1.220 176.364 177.584 0.001 0.000 1.089 81 A CA -0.973 51.068 52.037 0.006 0.000 0.779 81 A CB -0.180 18.825 19.000 0.007 0.000 1.022 81 A HN 0.023 nan 8.150 nan 0.000 0.492 82 P HA -0.233 nan 4.420 nan 0.000 0.216 82 P C 1.274 178.571 177.300 -0.004 0.000 1.154 82 P CA 2.344 65.444 63.100 -0.001 0.000 0.865 82 P CB -0.306 31.395 31.700 0.001 0.000 0.789 83 T N -3.320 111.232 114.554 -0.004 0.000 3.160 83 T HA 0.097 4.446 4.350 -0.000 0.000 0.257 83 T C 0.956 175.649 174.700 -0.012 0.000 1.147 83 T CA -0.094 62.002 62.100 -0.007 0.000 1.064 83 T CB -0.885 67.980 68.868 -0.005 0.000 0.949 83 T HN -0.037 nan 8.240 nan 0.000 0.526 84 L N 2.313 123.529 121.223 -0.012 0.000 2.380 84 L HA 0.440 4.779 4.340 -0.000 0.000 0.273 84 L C 0.363 177.215 176.870 -0.030 0.000 1.138 84 L CA -0.484 54.346 54.840 -0.018 0.000 0.832 84 L CB 0.658 42.711 42.059 -0.011 0.000 1.124 84 L HN 0.372 nan 8.230 nan 0.000 0.454 85 K N 1.619 121.992 120.400 -0.046 0.000 2.444 85 K HA 0.554 4.873 4.320 -0.000 0.000 0.252 85 K C -0.943 175.593 176.600 -0.107 0.000 0.993 85 K CA -0.972 55.270 56.287 -0.076 0.000 0.847 85 K CB 1.815 34.270 32.500 -0.076 0.000 1.340 85 K HN 0.161 nan 8.250 nan 0.000 0.446 86 V N 1.696 121.498 119.914 -0.186 0.000 2.752 86 V HA 0.079 4.199 4.120 -0.000 0.000 0.306 86 V C 1.466 177.447 176.094 -0.187 0.000 1.099 86 V CA 2.226 64.374 62.300 -0.253 0.000 1.240 86 V CB 0.117 31.565 31.823 -0.625 0.000 0.887 86 V HN 1.148 nan 8.190 nan 0.000 0.499 87 G N 3.648 112.383 108.800 -0.108 0.000 2.241 87 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 87 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 87 G C 0.023 174.902 174.900 -0.035 0.000 0.998 87 G CA 0.110 45.175 45.100 -0.060 0.000 0.621 87 G HN 0.676 nan 8.290 nan 0.000 0.519 88 D N 0.855 121.232 120.400 -0.039 0.000 2.360 88 D HA 0.469 5.109 4.640 -0.000 0.000 0.242 88 D C 1.001 177.298 176.300 -0.006 0.000 1.184 88 D CA -0.027 53.960 54.000 -0.021 0.000 0.930 88 D CB 0.635 41.421 40.800 -0.024 0.000 1.161 88 D HN 0.150 nan 8.370 nan 0.000 0.447 89 I N 1.101 121.671 120.570 -0.000 0.000 2.428 89 I HA 0.206 4.376 4.170 -0.000 0.000 0.296 89 I C 0.165 176.290 176.117 0.012 0.000 0.985 89 I CA -0.829 60.476 61.300 0.009 0.000 1.260 89 I CB 1.112 39.117 38.000 0.009 0.000 1.389 89 I HN 0.063 nan 8.210 nan 0.000 0.484 90 V N 4.529 124.454 119.914 0.020 0.000 2.540 90 V HA 0.695 4.815 4.120 -0.000 0.000 0.302 90 V C -0.462 175.649 176.094 0.028 0.000 1.035 90 V CA -0.684 61.630 62.300 0.023 0.000 0.873 90 V CB 1.701 33.540 31.823 0.027 0.000 0.992 90 V HN 0.362 nan 8.190 nan 0.000 0.428 91 V N 4.360 124.288 119.914 0.023 0.000 2.409 91 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 91 V C 0.640 176.751 176.094 0.027 0.000 1.020 91 V CA -0.060 62.253 62.300 0.023 0.000 0.848 91 V CB 1.844 33.673 31.823 0.009 0.000 0.990 91 V HN 1.191 nan 8.190 nan 0.000 0.430 92 S N 2.012 117.739 115.700 0.045 0.000 2.531 92 S HA 0.177 4.646 4.470 -0.000 0.000 0.279 92 S C 0.473 175.082 174.600 0.015 0.000 1.305 92 S CA -0.106 58.131 58.200 0.061 0.000 1.058 92 S CB 0.945 64.234 63.200 0.148 0.000 0.899 92 S HN 0.884 nan 8.310 nan 0.000 0.493 93 D N 0.685 121.097 120.400 0.020 0.000 2.407 93 D HA 0.192 4.832 4.640 -0.000 0.000 0.208 93 D C 0.289 176.603 176.300 0.023 0.000 1.083 93 D CA 0.062 54.056 54.000 -0.009 0.000 0.844 93 D CB 0.081 40.879 40.800 -0.003 0.000 0.967 93 D HN 0.802 nan 8.370 nan 0.000 0.506 94 E N -0.790 119.460 120.200 0.082 0.000 2.388 94 E HA 0.566 4.915 4.350 -0.000 0.000 0.281 94 E C -2.053 174.642 176.600 0.158 0.000 1.046 94 E CA -0.946 55.540 56.400 0.144 0.000 0.825 94 E CB 1.676 31.425 29.700 0.083 0.000 1.243 94 E HN 0.041 nan 8.360 nan 0.000 0.438 95 A N 3.244 126.184 122.820 0.199 0.000 2.393 95 A HA 0.855 5.175 4.320 -0.000 0.000 0.306 95 A C -1.039 176.557 177.584 0.020 0.000 1.050 95 A CA -0.588 51.496 52.037 0.080 0.000 0.724 95 A CB 1.413 20.436 19.000 0.039 0.000 1.248 95 A HN 0.558 nan 8.150 nan 0.000 0.424 96 R N 0.547 120.968 120.500 -0.131 0.000 2.725 96 R HA 0.404 4.744 4.340 -0.000 0.000 0.277 96 R C -1.676 174.460 176.300 -0.274 0.000 0.987 96 R CA -0.615 55.367 56.100 -0.198 0.000 0.901 96 R CB 1.892 32.070 30.300 -0.203 0.000 1.207 96 R HN 0.743 nan 8.270 nan 0.000 0.463 97 Y N 1.989 122.269 120.300 -0.033 0.000 2.402 97 Y HA -0.005 4.544 4.550 -0.000 0.000 0.333 97 Y C 1.589 177.452 175.900 -0.062 0.000 1.076 97 Y CA 0.039 58.087 58.100 -0.086 0.000 1.299 97 Y CB 0.575 39.010 38.460 -0.042 0.000 1.197 97 Y HN 0.759 nan 8.280 nan 0.000 0.517 98 H N -0.954 118.197 119.070 0.135 0.000 2.548 98 H HA 0.015 4.571 4.556 -0.000 0.000 0.265 98 H C 0.393 176.015 175.328 0.490 0.000 0.969 98 H CA 0.736 56.989 56.048 0.343 0.000 1.155 98 H CB 0.092 29.973 29.762 0.198 0.000 1.394 98 H HN 0.605 nan 8.280 nan 0.000 0.570 99 D N 0.269 120.701 120.400 0.053 0.000 2.462 99 D HA 0.269 4.909 4.640 -0.000 0.000 0.221 99 D C 0.181 176.469 176.300 -0.020 0.000 1.173 99 D CA -0.269 53.790 54.000 0.098 0.000 0.831 99 D CB -0.234 40.536 40.800 -0.050 0.000 1.001 99 D HN 0.433 nan 8.370 nan 0.000 0.499 100 A N 0.252 123.011 122.820 -0.100 0.000 2.292 100 A HA 0.541 4.860 4.320 -0.000 0.000 0.319 100 A C -0.913 176.448 177.584 -0.370 0.000 1.206 100 A CA -0.610 51.311 52.037 -0.194 0.000 0.835 100 A CB 1.030 19.940 19.000 -0.149 0.000 1.164 100 A HN 0.063 nan 8.150 nan 0.000 0.505 101 D N 2.497 122.765 120.400 -0.220 0.000 2.336 101 D HA 0.368 5.008 4.640 -0.000 0.000 0.248 101 D C -0.797 175.496 176.300 -0.012 0.000 1.326 101 D CA -0.144 53.754 54.000 -0.171 0.000 0.973 101 D CB 1.374 42.169 40.800 -0.008 0.000 1.255 101 D HN 0.120 nan 8.370 nan 0.000 0.558 102 V N 3.325 123.260 119.914 0.034 0.000 2.915 102 V HA 0.051 4.171 4.120 -0.000 0.000 0.364 102 V C 2.007 178.278 176.094 0.296 0.000 1.354 102 V CA 0.428 62.831 62.300 0.171 0.000 1.213 102 V CB 0.239 32.109 31.823 0.078 0.000 1.268 102 V HN 0.673 nan 8.190 nan 0.000 0.557 103 T N -1.620 113.045 114.554 0.185 0.000 2.977 103 T HA -0.114 4.236 4.350 -0.000 0.000 0.271 103 T C 1.982 176.731 174.700 0.082 0.000 1.105 103 T CA 1.345 63.544 62.100 0.165 0.000 1.116 103 T CB -0.074 68.889 68.868 0.159 0.000 0.878 103 T HN 0.493 nan 8.240 nan 0.000 0.509 104 A N 0.985 123.813 122.820 0.014 0.000 2.024 104 A HA 0.105 4.425 4.320 -0.000 0.000 0.220 104 A C 1.492 178.832 177.584 -0.406 0.000 1.164 104 A CA 0.946 52.846 52.037 -0.228 0.000 0.643 104 A CB -0.888 17.900 19.000 -0.353 0.000 0.806 104 A HN 0.600 nan 8.150 nan 0.000 0.451 105 F N -1.133 118.892 119.950 0.125 0.000 2.647 105 F HA 0.420 4.947 4.527 -0.000 0.000 0.300 105 F C 1.625 177.394 175.800 -0.052 0.000 1.106 105 F CA 0.319 58.380 58.000 0.101 0.000 1.313 105 F CB 0.264 39.412 39.000 0.246 0.000 1.007 105 F HN 0.312 nan 8.300 nan 0.000 0.536 106 G N -0.704 108.129 108.800 0.054 0.000 2.141 106 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.242 106 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.242 106 G C -0.035 174.760 174.900 -0.175 0.000 0.982 106 G CA -0.441 44.611 45.100 -0.080 0.000 0.662 106 G HN 0.318 nan 8.290 nan 0.000 0.527 107 Y N 0.471 120.822 120.300 0.085 0.000 2.316 107 Y HA 0.534 5.084 4.550 -0.000 0.000 0.324 107 Y C 1.077 177.009 175.900 0.053 0.000 1.267 107 Y CA -0.440 57.694 58.100 0.057 0.000 1.311 107 Y CB 0.621 39.112 38.460 0.052 0.000 1.267 107 Y HN 0.230 nan 8.280 nan 0.000 0.516 108 E N 0.923 121.235 120.200 0.186 0.000 2.398 108 E HA -0.058 4.292 4.350 -0.000 0.000 0.263 108 E C -1.114 175.589 176.600 0.172 0.000 1.046 108 E CA -0.334 56.155 56.400 0.148 0.000 0.908 108 E CB 0.414 30.184 29.700 0.117 0.000 0.963 108 E HN 0.589 nan 8.360 nan 0.000 0.431 109 Y N 2.470 122.828 120.300 0.096 0.000 2.712 109 Y HA 0.099 4.648 4.550 -0.000 0.000 0.333 109 Y C 1.252 177.291 175.900 0.232 0.000 1.225 109 Y CA 1.861 60.031 58.100 0.117 0.000 1.499 109 Y CB 0.536 39.007 38.460 0.018 0.000 1.288 109 Y HN 0.744 nan 8.280 nan 0.000 0.575 110 G N 3.453 111.996 108.800 -0.429 0.000 2.253 110 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.251 110 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.251 110 G C 0.226 175.204 174.900 0.131 0.000 0.998 110 G CA 0.317 45.453 45.100 0.060 0.000 0.621 110 G HN 0.824 nan 8.290 nan 0.000 0.524 111 Q N 0.791 120.638 119.800 0.077 0.000 2.261 111 Q HA 0.600 4.940 4.340 -0.000 0.000 0.252 111 Q C -0.307 175.693 176.000 -0.001 0.000 0.915 111 Q CA -0.739 55.103 55.803 0.066 0.000 0.915 111 Q CB 0.497 29.288 28.738 0.088 0.000 1.204 111 Q HN 0.164 nan 8.270 nan 0.000 0.421 112 L N 5.552 126.767 121.223 -0.014 0.000 2.322 112 L HA 0.523 4.863 4.340 -0.000 0.000 0.279 112 L C -2.167 174.547 176.870 -0.260 0.000 1.036 112 L CA -2.183 52.581 54.840 -0.127 0.000 0.807 112 L CB 0.929 42.989 42.059 0.003 0.000 1.226 112 L HN 0.684 nan 8.230 nan 0.000 0.433 113 P HA 0.212 nan 4.420 nan 0.000 0.265 113 P C 0.643 177.849 177.300 -0.157 0.000 1.193 113 P CA 0.596 63.369 63.100 -0.545 0.000 0.765 113 P CB 0.651 31.955 31.700 -0.660 0.000 0.823 114 G N 0.905 109.686 108.800 -0.031 0.000 2.175 114 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 114 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 114 G C 0.070 174.971 174.900 0.002 0.000 0.982 114 G CA -0.110 44.998 45.100 0.014 0.000 0.641 114 G HN 0.670 nan 8.290 nan 0.000 0.527 115 C N 1.543 120.801 119.300 -0.070 0.000 2.779 115 C HA 0.819 5.279 4.460 -0.000 0.000 0.314 115 C C -1.813 172.999 174.990 -0.297 0.000 1.231 115 C CA -1.357 57.536 59.018 -0.207 0.000 1.652 115 C CB 2.092 29.684 27.740 -0.245 0.000 2.198 115 C HN 0.361 nan 8.230 nan 0.000 0.483 116 P HA 0.193 nan 4.420 nan 0.000 0.274 116 P C 0.156 177.157 177.300 -0.497 0.000 1.237 116 P CA 0.159 62.989 63.100 -0.450 0.000 0.793 116 P CB 0.653 32.032 31.700 -0.535 0.000 0.977 117 A N 1.755 124.417 122.820 -0.263 0.000 2.019 117 A HA 0.152 4.472 4.320 -0.000 0.000 0.219 117 A C 1.199 178.639 177.584 -0.241 0.000 1.164 117 A CA 1.680 53.621 52.037 -0.159 0.000 0.644 117 A CB -1.006 17.979 19.000 -0.025 0.000 0.805 117 A HN 0.723 nan 8.150 nan 0.000 0.449 118 G N -2.187 106.383 108.800 -0.382 0.000 2.696 118 G HA2 0.532 4.492 3.960 -0.000 0.000 0.295 118 G HA3 0.532 4.492 3.960 -0.000 0.000 0.295 118 G C -1.139 173.450 174.900 -0.518 0.000 1.398 118 G CA -0.742 44.151 45.100 -0.344 0.000 0.920 118 G HN 0.045 nan 8.290 nan 0.000 0.492 119 F N 1.720 121.636 119.950 -0.057 0.000 2.404 119 F HA 0.430 4.956 4.527 -0.000 0.000 0.354 119 F C 0.670 176.606 175.800 0.226 0.000 1.122 119 F CA -0.979 57.046 58.000 0.042 0.000 1.080 119 F CB 1.908 40.889 39.000 -0.031 0.000 1.131 119 F HN -0.131 nan 8.300 nan 0.000 0.471 120 K N 2.743 123.333 120.400 0.317 0.000 2.276 120 K HA 0.556 4.875 4.320 -0.000 0.000 0.283 120 K C 0.061 176.677 176.600 0.027 0.000 1.044 120 K CA -0.285 56.107 56.287 0.175 0.000 0.944 120 K CB 1.362 33.909 32.500 0.078 0.000 1.012 120 K HN 0.693 nan 8.250 nan 0.000 0.472 121 A N 2.288 124.952 122.820 -0.260 0.000 2.332 121 A HA 0.072 4.392 4.320 -0.000 0.000 0.258 121 A C -0.119 177.205 177.584 -0.434 0.000 1.087 121 A CA -0.411 51.097 52.037 -0.881 0.000 0.802 121 A CB 0.139 18.747 19.000 -0.654 0.000 1.042 121 A HN 0.731 nan 8.150 nan 0.000 0.489 122 D N 0.194 120.330 120.400 -0.440 0.000 2.417 122 D HA 0.143 4.783 4.640 -0.000 0.000 0.250 122 D C 0.401 176.618 176.300 -0.139 0.000 1.166 122 D CA 0.065 53.942 54.000 -0.205 0.000 0.881 122 D CB 0.597 41.302 40.800 -0.158 0.000 1.164 122 D HN 0.421 nan 8.370 nan 0.000 0.467 123 D N 3.159 123.507 120.400 -0.086 0.000 2.123 123 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 123 D C 1.532 177.802 176.300 -0.050 0.000 0.992 123 D CA 1.185 55.149 54.000 -0.059 0.000 0.833 123 D CB 0.182 40.960 40.800 -0.037 0.000 0.954 123 D HN 0.503 nan 8.370 nan 0.000 0.455 124 K N 0.160 120.533 120.400 -0.045 0.000 2.057 124 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 124 K C 2.369 178.946 176.600 -0.039 0.000 1.050 124 K CA 0.459 56.726 56.287 -0.034 0.000 0.935 124 K CB -0.130 32.355 32.500 -0.026 0.000 0.715 124 K HN 0.151 nan 8.250 nan 0.000 0.439 125 L N 0.704 121.894 121.223 -0.055 0.000 2.042 125 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 125 L C 2.249 179.088 176.870 -0.051 0.000 1.076 125 L CA 0.919 55.727 54.840 -0.054 0.000 0.749 125 L CB -0.567 41.445 42.059 -0.079 0.000 0.893 125 L HN 0.133 nan 8.230 nan 0.000 0.432 126 I N 0.474 121.004 120.570 -0.066 0.000 2.226 126 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 126 I C 2.798 178.897 176.117 -0.030 0.000 1.100 126 I CA 1.447 62.717 61.300 -0.050 0.000 1.374 126 I CB -1.274 36.691 38.000 -0.059 0.000 1.057 126 I HN 0.111 nan 8.210 nan 0.000 0.413 127 A N 0.391 123.194 122.820 -0.028 0.000 1.902 127 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 127 A C 2.534 180.110 177.584 -0.012 0.000 1.181 127 A CA 1.945 53.972 52.037 -0.018 0.000 0.623 127 A CB -1.035 17.956 19.000 -0.016 0.000 0.818 127 A HN 0.397 nan 8.150 nan 0.000 0.443 128 A N -0.133 122.679 122.820 -0.014 0.000 1.898 128 A HA 0.189 4.508 4.320 -0.000 0.000 0.216 128 A C 2.519 180.100 177.584 -0.004 0.000 1.181 128 A CA 2.028 54.060 52.037 -0.008 0.000 0.620 128 A CB -1.057 17.938 19.000 -0.009 0.000 0.819 128 A HN 1.045 nan 8.150 nan 0.000 0.442 129 A N -0.141 122.675 122.820 -0.007 0.000 1.883 129 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 129 A C 1.933 179.517 177.584 -0.001 0.000 1.186 129 A CA 1.816 53.852 52.037 -0.002 0.000 0.624 129 A CB -0.621 18.377 19.000 -0.004 0.000 0.822 129 A HN 0.629 nan 8.150 nan 0.000 0.444 130 E N -0.536 119.662 120.200 -0.004 0.000 2.150 130 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 130 E C 2.258 178.858 176.600 -0.000 0.000 0.985 130 E CA 0.769 57.168 56.400 -0.002 0.000 0.814 130 E CB -0.243 29.454 29.700 -0.005 0.000 0.752 130 E HN 0.637 nan 8.360 nan 0.000 0.466 131 A N 0.527 123.347 122.820 -0.000 0.000 1.898 131 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 131 A C 2.371 179.958 177.584 0.004 0.000 1.181 131 A CA 1.086 53.124 52.037 0.002 0.000 0.620 131 A CB -0.728 18.274 19.000 0.003 0.000 0.819 131 A HN 0.358 nan 8.150 nan 0.000 0.442 132 C N -0.514 118.789 119.300 0.005 0.000 2.446 132 C HA -0.056 4.403 4.460 -0.000 0.000 0.277 132 C C 2.511 177.505 174.990 0.006 0.000 1.275 132 C CA 0.606 59.628 59.018 0.008 0.000 1.727 132 C CB -1.092 26.653 27.740 0.010 0.000 2.010 132 C HN 0.572 nan 8.230 nan 0.000 0.486 133 I N 1.650 122.223 120.570 0.005 0.000 2.208 133 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 133 I C 2.751 178.869 176.117 0.002 0.000 1.097 133 I CA 2.091 63.393 61.300 0.004 0.000 1.363 133 I CB -1.552 36.450 38.000 0.003 0.000 1.051 133 I HN 0.285 nan 8.210 nan 0.000 0.413 134 A N 0.318 123.140 122.820 0.002 0.000 1.898 134 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 134 A C 2.183 179.769 177.584 0.002 0.000 1.181 134 A CA 1.437 53.475 52.037 0.002 0.000 0.620 134 A CB -0.599 18.402 19.000 0.001 0.000 0.819 134 A HN 0.487 nan 8.150 nan 0.000 0.442 135 E N -0.532 119.670 120.200 0.004 0.000 2.268 135 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 135 E C 1.234 177.836 176.600 0.004 0.000 0.995 135 E CA 0.704 57.106 56.400 0.004 0.000 0.836 135 E CB -0.121 29.582 29.700 0.006 0.000 0.763 135 E HN 0.604 nan 8.360 nan 0.000 0.491 136 L N 0.215 121.440 121.223 0.004 0.000 2.640 136 L HA 0.145 4.484 4.340 -0.000 0.000 0.230 136 L C 0.257 177.128 176.870 0.002 0.000 1.123 136 L CA -0.318 54.524 54.840 0.003 0.000 0.900 136 L CB -0.016 42.045 42.059 0.004 0.000 1.146 136 L HN 0.088 nan 8.230 nan 0.000 0.484 137 N N 1.126 119.826 118.700 0.001 0.000 2.738 137 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 137 N C -0.832 174.677 175.510 -0.001 0.000 1.047 137 N CA 0.506 53.556 53.050 -0.000 0.000 0.707 137 N CB -1.191 37.296 38.487 -0.001 0.000 0.937 137 N HN 0.265 nan 8.380 nan 0.000 0.545 138 L N -0.135 121.087 121.223 -0.001 0.000 2.344 138 L HA 0.439 4.779 4.340 -0.000 0.000 0.272 138 L C 0.832 177.699 176.870 -0.004 0.000 1.035 138 L CA -1.094 53.744 54.840 -0.003 0.000 0.807 138 L CB 1.182 43.240 42.059 -0.001 0.000 1.237 138 L HN 0.225 nan 8.230 nan 0.000 0.442 139 N N 1.405 120.101 118.700 -0.007 0.000 2.422 139 N HA 0.571 5.310 4.740 -0.000 0.000 0.264 139 N C -1.088 174.419 175.510 -0.005 0.000 1.063 139 N CA -0.052 52.994 53.050 -0.007 0.000 0.959 139 N CB 1.132 39.612 38.487 -0.012 0.000 1.087 139 N HN 0.718 nan 8.380 nan 0.000 0.483 140 A N 2.394 125.213 122.820 -0.002 0.000 2.515 140 A HA 0.748 5.068 4.320 -0.000 0.000 0.296 140 A C -1.382 176.203 177.584 0.002 0.000 1.094 140 A CA -0.608 51.429 52.037 0.001 0.000 0.718 140 A CB 1.463 20.464 19.000 0.003 0.000 1.307 140 A HN 0.402 nan 8.150 nan 0.000 0.408 141 V N 1.555 121.471 119.914 0.005 0.000 2.588 141 V HA 0.563 4.682 4.120 -0.000 0.000 0.304 141 V C -0.017 176.083 176.094 0.009 0.000 1.042 141 V CA -0.718 61.586 62.300 0.006 0.000 0.877 141 V CB 1.773 33.600 31.823 0.007 0.000 0.996 141 V HN 0.937 nan 8.190 nan 0.000 0.425 142 R N 2.272 122.777 120.500 0.008 0.000 2.407 142 R HA 0.799 5.138 4.340 -0.000 0.000 0.303 142 R C 0.071 176.379 176.300 0.013 0.000 0.981 142 R CA 0.531 56.636 56.100 0.009 0.000 0.905 142 R CB 1.697 31.999 30.300 0.003 0.000 1.099 142 R HN 1.057 nan 8.270 nan 0.000 0.459 143 G N 2.382 111.193 108.800 0.018 0.000 2.344 143 G HA2 0.073 4.033 3.960 -0.000 0.000 0.282 143 G HA3 0.073 4.033 3.960 -0.000 0.000 0.282 143 G C -1.990 172.929 174.900 0.032 0.000 1.281 143 G CA -0.852 44.263 45.100 0.024 0.000 0.877 143 G HN 0.540 nan 8.290 nan 0.000 0.494 144 L N 1.216 122.460 121.223 0.035 0.000 2.361 144 L HA 0.645 4.985 4.340 -0.000 0.000 0.278 144 L C -0.238 176.640 176.870 0.014 0.000 1.113 144 L CA -0.462 54.397 54.840 0.031 0.000 0.849 144 L CB 0.275 42.358 42.059 0.041 0.000 1.155 144 L HN 0.388 nan 8.230 nan 0.000 0.452 145 I N 6.696 127.272 120.570 0.010 0.000 2.378 145 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 145 I C -0.241 175.847 176.117 -0.049 0.000 0.992 145 I CA -0.570 60.730 61.300 0.000 0.000 1.154 145 I CB 1.714 39.734 38.000 0.033 0.000 1.315 145 I HN 0.465 nan 8.210 nan 0.000 0.448 146 V N 3.173 123.051 119.914 -0.060 0.000 2.547 146 V HA 0.785 4.905 4.120 -0.000 0.000 0.299 146 V C 0.061 176.204 176.094 0.081 0.000 1.040 146 V CA -0.346 61.902 62.300 -0.087 0.000 0.913 146 V CB 1.669 33.372 31.823 -0.199 0.000 0.992 146 V HN 0.732 nan 8.190 nan 0.000 0.449 147 S N 2.131 117.854 115.700 0.039 0.000 2.536 147 S HA 0.984 5.454 4.470 -0.000 0.000 0.298 147 S C 0.125 174.635 174.600 -0.150 0.000 1.083 147 S CA -0.100 58.132 58.200 0.052 0.000 0.995 147 S CB 1.737 64.949 63.200 0.019 0.000 1.058 147 S HN 1.559 nan 8.310 nan 0.000 0.488 148 G N 0.079 108.784 108.800 -0.158 0.000 2.660 148 G HA2 0.493 4.453 3.960 -0.000 0.000 0.290 148 G HA3 0.493 4.453 3.960 -0.000 0.000 0.290 148 G C -1.596 173.286 174.900 -0.030 0.000 1.432 148 G CA -0.632 44.261 45.100 -0.346 0.000 0.807 148 G HN 0.500 nan 8.290 nan 0.000 0.485 149 D N 0.622 121.008 120.400 -0.024 0.000 2.870 149 D HA 0.507 5.147 4.640 -0.000 0.000 0.241 149 D C 0.461 176.804 176.300 0.071 0.000 1.234 149 D CA 0.555 54.570 54.000 0.024 0.000 0.844 149 D CB 0.489 41.287 40.800 -0.004 0.000 1.051 149 D HN 0.670 nan 8.370 nan 0.000 0.469 150 A N 0.247 123.141 122.820 0.123 0.000 2.486 150 A HA 0.498 4.818 4.320 -0.000 0.000 0.300 150 A C -1.166 176.517 177.584 0.166 0.000 1.048 150 A CA -0.801 51.325 52.037 0.149 0.000 0.696 150 A CB 1.058 20.152 19.000 0.158 0.000 1.278 150 A HN 0.136 nan 8.150 nan 0.000 0.405 151 F N 2.527 122.485 119.950 0.013 0.000 2.438 151 F HA 0.583 5.110 4.527 -0.000 0.000 0.356 151 F C -0.466 175.333 175.800 -0.002 0.000 1.099 151 F CA -0.404 57.577 58.000 -0.031 0.000 1.185 151 F CB 0.452 39.389 39.000 -0.105 0.000 1.115 151 F HN 0.382 nan 8.300 nan 0.000 0.526 152 I N 6.771 126.975 120.570 -0.610 0.000 2.342 152 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 152 I C -0.466 175.380 176.117 -0.451 0.000 1.010 152 I CA -0.242 60.822 61.300 -0.394 0.000 1.308 152 I CB 0.879 38.700 38.000 -0.298 0.000 1.400 152 I HN 0.569 nan 8.210 nan 0.000 0.488 153 N N 5.505 124.119 118.700 -0.143 0.000 2.716 153 N HA 0.369 5.109 4.740 -0.000 0.000 0.245 153 N C 0.003 175.521 175.510 0.013 0.000 1.495 153 N CA 0.068 53.103 53.050 -0.026 0.000 0.759 153 N CB 0.673 39.261 38.487 0.168 0.000 1.261 153 N HN 0.862 nan 8.380 nan 0.000 0.515 154 G N 1.168 109.957 108.800 -0.019 0.000 2.601 154 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.261 154 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.261 154 G C 0.075 174.975 174.900 -0.000 0.000 1.289 154 G CA 0.915 46.012 45.100 -0.005 0.000 0.920 154 G HN 1.601 nan 8.290 nan 0.000 0.571 155 S N -3.477 112.227 115.700 0.006 0.000 3.426 155 S HA -0.253 4.217 4.470 -0.000 0.000 0.630 155 S C 1.852 176.452 174.600 0.000 0.000 2.670 155 S CA 2.294 60.498 58.200 0.007 0.000 3.374 155 S CB -1.329 61.880 63.200 0.014 0.000 0.296 155 S HN 2.198 nan 8.310 nan 0.000 1.445 156 V N 2.335 122.251 119.914 0.003 0.000 2.287 156 V HA -0.091 4.029 4.120 -0.000 0.000 0.248 156 V C 2.822 178.916 176.094 -0.000 0.000 1.053 156 V CA 2.899 65.198 62.300 -0.001 0.000 1.027 156 V CB -1.829 29.996 31.823 0.004 0.000 0.646 156 V HN 1.087 nan 8.190 nan 0.000 0.447 157 G N -0.024 108.779 108.800 0.005 0.000 2.476 157 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 157 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 157 G C 1.591 176.468 174.900 -0.039 0.000 1.164 157 G CA 1.420 46.519 45.100 -0.001 0.000 0.768 157 G HN 0.453 nan 8.290 nan 0.000 0.560 158 L N 1.223 122.420 121.223 -0.043 0.000 2.109 158 L HA 0.279 4.619 4.340 -0.000 0.000 0.207 158 L C 3.069 179.925 176.870 -0.024 0.000 1.086 158 L CA 1.950 56.758 54.840 -0.053 0.000 0.760 158 L CB -0.783 41.250 42.059 -0.044 0.000 0.910 158 L HN 0.240 nan 8.230 nan 0.000 0.437 159 A N -0.218 122.595 122.820 -0.012 0.000 1.883 159 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 159 A C 2.453 180.042 177.584 0.009 0.000 1.186 159 A CA 2.207 54.243 52.037 -0.001 0.000 0.624 159 A CB -0.693 18.301 19.000 -0.010 0.000 0.822 159 A HN 0.510 nan 8.150 nan 0.000 0.444 160 K N -0.415 119.984 120.400 -0.003 0.000 2.097 160 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 160 K C 1.738 178.374 176.600 0.061 0.000 1.049 160 K CA 1.519 57.806 56.287 0.000 0.000 0.933 160 K CB -0.320 32.186 32.500 0.009 0.000 0.717 160 K HN 0.508 nan 8.250 nan 0.000 0.442 161 I N 0.655 121.257 120.570 0.053 0.000 2.252 161 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 161 I C 2.307 178.506 176.117 0.137 0.000 1.102 161 I CA 0.718 62.089 61.300 0.119 0.000 1.385 161 I CB -0.146 37.820 38.000 -0.057 0.000 1.064 161 I HN 0.123 nan 8.210 nan 0.000 0.414 162 R N 0.008 120.549 120.500 0.068 0.000 2.091 162 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 162 R C 2.221 178.542 176.300 0.036 0.000 1.136 162 R CA 1.413 57.545 56.100 0.053 0.000 0.959 162 R CB -1.293 29.026 30.300 0.031 0.000 0.856 162 R HN 0.554 nan 8.270 nan 0.000 0.437 163 H N 1.052 120.084 119.070 -0.065 0.000 2.299 163 H HA -0.008 4.548 4.556 -0.000 0.000 0.302 163 H C 1.191 176.393 175.328 -0.210 0.000 1.078 163 H CA 1.420 57.395 56.048 -0.120 0.000 1.323 163 H CB 0.174 29.854 29.762 -0.137 0.000 1.381 163 H HN 0.101 nan 8.280 nan 0.000 0.498 164 N N -0.001 118.561 118.700 -0.230 0.000 2.354 164 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 164 N C -0.168 174.804 175.510 -0.897 0.000 1.021 164 N CA 0.674 53.322 53.050 -0.670 0.000 0.887 164 N CB 0.213 38.180 38.487 -0.868 0.000 0.974 164 N HN 0.246 nan 8.380 nan 0.000 0.437 165 F N 0.355 120.294 119.950 -0.020 0.000 2.593 165 F HA 0.330 4.856 4.527 -0.000 0.000 0.336 165 F C -1.750 174.044 175.800 -0.010 0.000 1.491 165 F CA -1.550 56.456 58.000 0.010 0.000 1.114 165 F CB 1.636 40.678 39.000 0.069 0.000 1.468 165 F HN -0.147 nan 8.300 nan 0.000 0.579 166 P HA -0.224 nan 4.420 nan 0.000 0.223 166 P C 1.027 178.361 177.300 0.056 0.000 1.144 166 P CA 1.365 64.486 63.100 0.035 0.000 0.783 166 P CB 0.315 32.002 31.700 -0.023 0.000 0.771 167 Q N -0.485 119.366 119.800 0.084 0.000 2.319 167 Q HA 0.219 4.559 4.340 -0.000 0.000 0.202 167 Q C 0.634 176.683 176.000 0.081 0.000 0.896 167 Q CA -0.135 55.711 55.803 0.071 0.000 0.942 167 Q CB -0.746 28.032 28.738 0.066 0.000 1.083 167 Q HN 0.040 nan 8.270 nan 0.000 0.510 168 A N 2.039 124.925 122.820 0.111 0.000 2.511 168 A HA 0.334 4.654 4.320 -0.000 0.000 0.242 168 A C 1.153 178.761 177.584 0.041 0.000 1.069 168 A CA -0.155 51.924 52.037 0.071 0.000 0.763 168 A CB -0.141 18.901 19.000 0.070 0.000 1.001 168 A HN 0.561 nan 8.150 nan 0.000 0.498 169 I N -0.752 119.834 120.570 0.027 0.000 3.645 169 I HA 0.557 4.727 4.170 -0.000 0.000 0.300 169 I C 0.673 176.798 176.117 0.014 0.000 1.260 169 I CA 0.680 61.992 61.300 0.020 0.000 1.365 169 I CB 0.065 38.077 38.000 0.020 0.000 1.077 169 I HN 0.607 nan 8.210 nan 0.000 0.439 170 A N 0.473 123.300 122.820 0.011 0.000 2.601 170 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 170 A C -1.472 176.114 177.584 0.004 0.000 1.075 170 A CA -0.408 51.634 52.037 0.008 0.000 0.671 170 A CB 1.845 20.857 19.000 0.020 0.000 1.277 170 A HN 0.106 nan 8.150 nan 0.000 0.417 171 V N 0.902 120.815 119.914 -0.003 0.000 2.709 171 V HA 0.896 5.016 4.120 -0.000 0.000 0.308 171 V C -0.886 175.224 176.094 0.026 0.000 1.062 171 V CA 0.105 62.409 62.300 0.007 0.000 0.901 171 V CB 1.782 33.569 31.823 -0.060 0.000 1.003 171 V HN 1.564 nan 8.190 nan 0.000 0.425 172 E N 5.378 125.621 120.200 0.072 0.000 2.269 172 E HA 0.508 4.858 4.350 -0.000 0.000 0.243 172 E C -0.589 176.073 176.600 0.103 0.000 1.114 172 E CA -0.573 55.877 56.400 0.083 0.000 0.896 172 E CB 1.040 30.792 29.700 0.087 0.000 1.811 172 E HN 0.429 nan 8.360 nan 0.000 0.472 173 M N -0.539 119.117 119.600 0.093 0.000 2.347 173 M HA 0.372 4.852 4.480 -0.000 0.000 0.324 173 M C -0.151 176.182 176.300 0.055 0.000 1.028 173 M CA 0.271 55.620 55.300 0.081 0.000 0.988 173 M CB 0.655 33.309 32.600 0.091 0.000 1.528 173 M HN 0.490 nan 8.290 nan 0.000 0.550 174 E N 0.007 120.231 120.200 0.040 0.000 2.489 174 E HA 0.307 4.657 4.350 -0.000 0.000 0.208 174 E C 1.813 178.392 176.600 -0.035 0.000 0.814 174 E CA 0.597 57.004 56.400 0.011 0.000 1.348 174 E CB -0.000 29.708 29.700 0.014 0.000 1.334 174 E HN 0.273 nan 8.360 nan 0.000 0.672 175 A N 0.823 123.621 122.820 -0.036 0.000 1.884 175 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 175 A C 2.233 179.682 177.584 -0.225 0.000 1.197 175 A CA 2.606 54.589 52.037 -0.090 0.000 0.637 175 A CB -1.305 17.679 19.000 -0.026 0.000 0.827 175 A HN 0.269 nan 8.150 nan 0.000 0.450 176 T N -0.001 114.411 114.554 -0.237 0.000 2.867 176 T HA 0.074 4.424 4.350 -0.000 0.000 0.268 176 T C 2.142 176.549 174.700 -0.489 0.000 1.057 176 T CA 1.399 63.221 62.100 -0.464 0.000 1.136 176 T CB -0.398 68.067 68.868 -0.671 0.000 0.874 176 T HN 0.639 nan 8.240 nan 0.000 0.466 177 A N 1.625 124.346 122.820 -0.165 0.000 1.898 177 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 177 A C 2.213 179.673 177.584 -0.207 0.000 1.181 177 A CA 0.954 52.956 52.037 -0.058 0.000 0.620 177 A CB -0.551 18.458 19.000 0.015 0.000 0.819 177 A HN 0.367 nan 8.150 nan 0.000 0.442 178 I N 0.068 120.497 120.570 -0.235 0.000 2.179 178 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 178 I C 2.964 178.815 176.117 -0.442 0.000 1.088 178 I CA 1.454 62.600 61.300 -0.256 0.000 1.357 178 I CB -1.620 36.263 38.000 -0.195 0.000 1.051 178 I HN 0.363 nan 8.210 nan 0.000 0.409 179 A N -0.098 122.270 122.820 -0.755 0.000 1.908 179 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 179 A C 2.327 179.410 177.584 -0.834 0.000 1.181 179 A CA 2.044 53.368 52.037 -1.188 0.000 0.627 179 A CB -1.252 16.950 19.000 -1.331 0.000 0.818 179 A HN 0.601 nan 8.150 nan 0.000 0.445 180 H N -0.941 117.442 119.070 -1.144 0.000 2.321 180 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 180 H C 1.966 177.131 175.328 -0.271 0.000 1.087 180 H CA 1.480 56.901 56.048 -1.045 0.000 1.319 180 H CB 0.087 29.412 29.762 -0.728 0.000 1.379 180 H HN 0.212 nan 8.280 nan 0.000 0.501 181 V N 0.083 119.962 119.914 -0.058 0.000 2.295 181 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 181 V C 2.826 179.053 176.094 0.223 0.000 1.049 181 V CA 1.660 64.014 62.300 0.090 0.000 1.024 181 V CB -0.604 31.235 31.823 0.026 0.000 0.648 181 V HN 0.689 nan 8.190 nan 0.000 0.447 182 C N -0.438 118.913 119.300 0.085 0.000 2.413 182 C HA -0.203 4.257 4.460 -0.000 0.000 0.277 182 C C 2.745 177.873 174.990 0.231 0.000 1.265 182 C CA 1.516 60.631 59.018 0.160 0.000 1.752 182 C CB -1.285 26.526 27.740 0.118 0.000 1.998 182 C HN 0.794 nan 8.230 nan 0.000 0.489 183 H N 1.490 120.644 119.070 0.140 0.000 2.319 183 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 183 H C 1.859 177.288 175.328 0.168 0.000 1.092 183 H CA 2.171 58.347 56.048 0.214 0.000 1.302 183 H CB -0.294 29.663 29.762 0.326 0.000 1.373 183 H HN 0.355 nan 8.280 nan 0.000 0.497 184 N N -0.588 118.205 118.700 0.155 0.000 2.381 184 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 184 N C 0.538 175.901 175.510 -0.245 0.000 1.025 184 N CA 0.940 53.964 53.050 -0.042 0.000 0.888 184 N CB -0.105 38.365 38.487 -0.027 0.000 0.965 184 N HN 0.385 nan 8.380 nan 0.000 0.438 185 F N 0.053 120.003 119.950 0.000 0.000 2.695 185 F HA 0.279 4.806 4.527 -0.000 0.000 0.303 185 F C 0.164 175.956 175.800 -0.014 0.000 1.091 185 F CA -0.317 57.680 58.000 -0.005 0.000 1.300 185 F CB -0.327 38.677 39.000 0.006 0.000 1.071 185 F HN -0.064 nan 8.300 nan 0.000 0.578 186 N N 0.418 119.170 118.700 0.087 0.000 2.758 186 N HA -0.143 4.596 4.740 -0.000 0.000 0.248 186 N C -1.143 174.430 175.510 0.105 0.000 1.076 186 N CA -0.204 52.876 53.050 0.050 0.000 0.696 186 N CB -1.305 37.196 38.487 0.023 0.000 0.979 186 N HN -0.046 nan 8.380 nan 0.000 0.550 187 V N 1.167 121.173 119.914 0.153 0.000 2.417 187 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 187 V C -1.666 174.537 176.094 0.182 0.000 1.024 187 V CA -1.340 61.044 62.300 0.141 0.000 0.861 187 V CB 1.689 33.586 31.823 0.123 0.000 0.985 187 V HN 0.007 nan 8.190 nan 0.000 0.436 188 P HA 0.308 nan 4.420 nan 0.000 0.271 188 P C -1.030 176.372 177.300 0.170 0.000 1.218 188 P CA 0.111 63.278 63.100 0.112 0.000 0.780 188 P CB 0.669 32.387 31.700 0.030 0.000 0.901 189 F N 0.791 120.766 119.950 0.041 0.000 2.685 189 F HA 0.802 5.329 4.527 -0.000 0.000 0.315 189 F C -1.902 173.915 175.800 0.028 0.000 1.126 189 F CA -1.355 56.663 58.000 0.029 0.000 0.950 189 F CB 1.347 40.364 39.000 0.028 0.000 1.360 189 F HN 0.285 nan 8.300 nan 0.000 0.469 190 V N 1.659 121.622 119.914 0.082 0.000 3.077 190 V HA 0.679 4.799 4.120 -0.000 0.000 0.299 190 V C -1.895 174.326 176.094 0.212 0.000 1.276 190 V CA -0.700 61.585 62.300 -0.026 0.000 0.993 190 V CB 2.407 34.184 31.823 -0.076 0.000 1.076 190 V HN 0.899 nan 8.190 nan 0.000 0.434 191 V N 5.924 125.955 119.914 0.195 0.000 2.398 191 V HA 0.588 4.708 4.120 -0.000 0.000 0.286 191 V C -0.453 175.695 176.094 0.089 0.000 1.026 191 V CA -0.448 61.950 62.300 0.163 0.000 0.868 191 V CB 1.682 33.609 31.823 0.174 0.000 0.982 191 V HN 0.634 nan 8.190 nan 0.000 0.443 192 V N 6.431 126.388 119.914 0.072 0.000 2.340 192 V HA 0.518 4.638 4.120 -0.000 0.000 0.277 192 V C 0.042 176.166 176.094 0.049 0.000 1.017 192 V CA -0.575 61.755 62.300 0.049 0.000 0.820 192 V CB 1.112 32.958 31.823 0.038 0.000 1.028 192 V HN 0.847 nan 8.190 nan 0.000 0.436 193 R N 2.162 122.691 120.500 0.048 0.000 2.902 193 R HA 0.940 5.280 4.340 -0.000 0.000 0.258 193 R C -0.499 175.824 176.300 0.040 0.000 1.071 193 R CA -0.604 55.525 56.100 0.050 0.000 1.024 193 R CB 2.317 32.654 30.300 0.061 0.000 1.184 193 R HN 0.701 nan 8.270 nan 0.000 0.492 194 A N 1.280 124.125 122.820 0.041 0.000 2.365 194 A HA 0.540 4.860 4.320 -0.000 0.000 0.318 194 A C -0.553 177.054 177.584 0.038 0.000 1.091 194 A CA -0.787 51.267 52.037 0.029 0.000 0.763 194 A CB 0.733 19.744 19.000 0.020 0.000 1.248 194 A HN 0.627 nan 8.150 nan 0.000 0.442 195 I N 2.259 122.842 120.570 0.022 0.000 2.517 195 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 195 I C 1.427 177.564 176.117 0.033 0.000 1.106 195 I CA 0.447 61.764 61.300 0.028 0.000 1.402 195 I CB 1.208 39.206 38.000 -0.002 0.000 1.399 195 I HN 0.760 nan 8.210 nan 0.000 0.535 196 S N 3.488 119.248 115.700 0.099 0.000 2.502 196 S HA 0.170 4.640 4.470 -0.000 0.000 0.215 196 S C 0.155 174.883 174.600 0.213 0.000 1.009 196 S CA -0.218 58.069 58.200 0.144 0.000 0.908 196 S CB -0.119 63.172 63.200 0.151 0.000 0.801 196 S HN 0.792 nan 8.310 nan 0.000 0.505 197 D N -0.156 120.346 120.400 0.170 0.000 2.769 197 D HA 0.103 4.743 4.640 -0.000 0.000 0.309 197 D C -0.429 175.918 176.300 0.078 0.000 1.315 197 D CA -0.383 53.716 54.000 0.165 0.000 0.780 197 D CB 1.463 42.431 40.800 0.280 0.000 1.312 197 D HN 0.272 nan 8.370 nan 0.000 0.437 198 V N -3.273 116.675 119.914 0.057 0.000 2.982 198 V HA 0.608 4.728 4.120 -0.000 0.000 0.368 198 V C 1.222 177.311 176.094 -0.009 0.000 1.350 198 V CA 0.538 62.848 62.300 0.016 0.000 1.251 198 V CB -0.554 31.275 31.823 0.011 0.000 1.284 198 V HN 1.252 nan 8.190 nan 0.000 0.533 199 A N 0.772 123.568 122.820 -0.041 0.000 2.790 199 A HA -0.255 4.065 4.320 -0.000 0.000 0.277 199 A C 0.550 178.090 177.584 -0.073 0.000 1.435 199 A CA 1.730 53.694 52.037 -0.122 0.000 0.877 199 A CB -2.351 16.567 19.000 -0.136 0.000 1.007 199 A HN 1.143 nan 8.150 nan 0.000 0.613 200 D N -1.903 118.492 120.400 -0.008 0.000 2.567 200 D HA 0.379 5.019 4.640 -0.000 0.000 0.275 200 D C 1.016 177.346 176.300 0.049 0.000 1.195 200 D CA 0.051 54.060 54.000 0.015 0.000 1.087 200 D CB -0.218 40.599 40.800 0.028 0.000 1.165 200 D HN 0.274 nan 8.370 nan 0.000 0.609 201 Q N -1.355 118.478 119.800 0.054 0.000 2.508 201 Q HA -0.136 4.204 4.340 -0.000 0.000 0.214 201 Q C 1.131 177.196 176.000 0.107 0.000 0.979 201 Q CA 0.847 56.693 55.803 0.072 0.000 0.911 201 Q CB -0.007 28.762 28.738 0.051 0.000 0.969 201 Q HN 0.512 nan 8.270 nan 0.000 0.504 202 Q N -0.277 119.594 119.800 0.119 0.000 2.194 202 Q HA 0.029 4.369 4.340 -0.000 0.000 0.214 202 Q C 1.494 177.625 176.000 0.219 0.000 0.838 202 Q CA 0.047 55.943 55.803 0.155 0.000 0.972 202 Q CB 0.580 29.393 28.738 0.126 0.000 1.131 202 Q HN 0.319 nan 8.270 nan 0.000 0.498 203 S N -1.355 114.487 115.700 0.236 0.000 2.447 203 S HA -0.225 4.245 4.470 -0.000 0.000 0.233 203 S C 1.545 176.445 174.600 0.499 0.000 1.006 203 S CA 1.331 59.724 58.200 0.321 0.000 0.957 203 S CB -0.331 62.974 63.200 0.175 0.000 0.773 203 S HN 0.631 nan 8.310 nan 0.000 0.507 204 H N 1.493 120.781 119.070 0.363 0.000 2.270 204 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 204 H C 2.065 177.511 175.328 0.197 0.000 1.077 204 H CA 1.836 58.010 56.048 0.210 0.000 1.294 204 H CB -0.560 29.260 29.762 0.097 0.000 1.371 204 H HN 0.340 nan 8.280 nan 0.000 0.491 205 L N -0.058 121.362 121.223 0.328 0.000 2.046 205 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 205 L C 2.590 179.550 176.870 0.151 0.000 1.077 205 L CA 2.174 57.146 54.840 0.219 0.000 0.747 205 L CB -1.355 40.831 42.059 0.211 0.000 0.896 205 L HN 0.408 nan 8.230 nan 0.000 0.432 206 S N -1.189 114.661 115.700 0.250 0.000 2.356 206 S HA -0.265 4.205 4.470 -0.000 0.000 0.223 206 S C 2.064 176.872 174.600 0.346 0.000 1.032 206 S CA 1.553 59.966 58.200 0.355 0.000 1.005 206 S CB -0.756 62.667 63.200 0.372 0.000 0.867 206 S HN 0.564 nan 8.310 nan 0.000 0.449 207 F N 2.364 122.420 119.950 0.177 0.000 2.095 207 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 207 F C 2.020 177.810 175.800 -0.017 0.000 1.104 207 F CA 2.230 60.305 58.000 0.126 0.000 1.232 207 F CB -0.585 38.504 39.000 0.149 0.000 0.987 207 F HN 0.213 nan 8.300 nan 0.000 0.475 208 D N 0.349 120.787 120.400 0.063 0.000 2.123 208 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 208 D C 2.135 178.316 176.300 -0.199 0.000 0.992 208 D CA 1.841 55.781 54.000 -0.100 0.000 0.833 208 D CB -0.381 40.349 40.800 -0.117 0.000 0.954 208 D HN 0.526 nan 8.370 nan 0.000 0.455 209 E N -1.265 118.788 120.200 -0.245 0.000 2.216 209 E HA -0.032 4.317 4.350 -0.000 0.000 0.192 209 E C 0.980 177.182 176.600 -0.665 0.000 0.988 209 E CA 0.404 56.504 56.400 -0.500 0.000 0.834 209 E CB 0.123 29.398 29.700 -0.709 0.000 0.772 209 E HN 0.277 nan 8.360 nan 0.000 0.479 210 F N -0.476 119.415 119.950 -0.099 0.000 2.682 210 F HA 0.141 4.668 4.527 -0.000 0.000 0.308 210 F C 1.370 177.061 175.800 -0.182 0.000 1.093 210 F CA -0.348 57.590 58.000 -0.103 0.000 1.244 210 F CB 0.222 39.196 39.000 -0.044 0.000 1.052 210 F HN -0.028 nan 8.300 nan 0.000 0.573 211 L N 1.430 122.515 121.223 -0.230 0.000 2.012 211 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 211 L C 2.416 179.181 176.870 -0.175 0.000 1.073 211 L CA 2.270 56.880 54.840 -0.384 0.000 0.748 211 L CB -0.974 40.638 42.059 -0.746 0.000 0.891 211 L HN 0.096 nan 8.230 nan 0.000 0.431 212 A N -1.164 121.576 122.820 -0.134 0.000 1.908 212 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 212 A C 2.290 179.860 177.584 -0.022 0.000 1.181 212 A CA 2.119 54.112 52.037 -0.072 0.000 0.627 212 A CB -1.179 17.781 19.000 -0.067 0.000 0.818 212 A HN 0.341 nan 8.150 nan 0.000 0.445 213 V N -0.281 119.647 119.914 0.023 0.000 2.295 213 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 213 V C 3.063 179.176 176.094 0.031 0.000 1.049 213 V CA 1.995 64.330 62.300 0.059 0.000 1.024 213 V CB -1.178 30.738 31.823 0.155 0.000 0.648 213 V HN 0.628 nan 8.190 nan 0.000 0.447 214 A N -0.127 122.708 122.820 0.025 0.000 1.902 214 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 214 A C 2.414 180.002 177.584 0.006 0.000 1.181 214 A CA 2.012 54.056 52.037 0.013 0.000 0.623 214 A CB -0.766 18.244 19.000 0.016 0.000 0.818 214 A HN 0.572 nan 8.150 nan 0.000 0.443 215 A N -0.417 122.397 122.820 -0.011 0.000 1.933 215 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 215 A C 2.098 179.683 177.584 0.001 0.000 1.175 215 A CA 2.164 54.198 52.037 -0.005 0.000 0.628 215 A CB -0.395 18.593 19.000 -0.021 0.000 0.814 215 A HN 0.501 nan 8.150 nan 0.000 0.444 216 K N -0.879 119.521 120.400 -0.001 0.000 2.001 216 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 216 K C 2.409 179.013 176.600 0.006 0.000 1.048 216 K CA 1.454 57.742 56.287 0.001 0.000 0.932 216 K CB -0.146 32.355 32.500 0.002 0.000 0.715 216 K HN 0.374 nan 8.250 nan 0.000 0.437 217 Q N 0.207 120.012 119.800 0.008 0.000 2.030 217 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 217 Q C 2.267 178.274 176.000 0.012 0.000 0.986 217 Q CA 2.149 57.957 55.803 0.009 0.000 0.843 217 Q CB -0.633 28.109 28.738 0.007 0.000 0.904 217 Q HN 0.478 nan 8.270 nan 0.000 0.420 218 S N 0.073 115.782 115.700 0.016 0.000 2.368 218 S HA -0.106 4.363 4.470 -0.000 0.000 0.225 218 S C 2.242 176.854 174.600 0.021 0.000 1.030 218 S CA 1.460 59.673 58.200 0.022 0.000 0.999 218 S CB -0.383 62.835 63.200 0.030 0.000 0.844 218 S HN 0.177 nan 8.310 nan 0.000 0.459 219 S N 2.320 118.030 115.700 0.017 0.000 2.368 219 S HA 0.075 4.545 4.470 -0.000 0.000 0.225 219 S C 1.838 176.445 174.600 0.013 0.000 1.030 219 S CA 1.469 59.678 58.200 0.014 0.000 0.999 219 S CB -0.624 62.580 63.200 0.007 0.000 0.844 219 S HN 0.474 nan 8.310 nan 0.000 0.459 220 L N 0.533 121.762 121.223 0.010 0.000 2.056 220 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 220 L C 2.665 179.542 176.870 0.013 0.000 1.078 220 L CA 0.847 55.693 54.840 0.010 0.000 0.749 220 L CB -0.506 41.557 42.059 0.007 0.000 0.901 220 L HN 0.311 nan 8.230 nan 0.000 0.433 221 M N -0.299 119.309 119.600 0.014 0.000 2.108 221 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 221 M C 2.372 178.683 176.300 0.018 0.000 1.066 221 M CA 1.639 56.948 55.300 0.015 0.000 1.107 221 M CB -0.765 31.844 32.600 0.016 0.000 1.356 221 M HN 0.082 nan 8.290 nan 0.000 0.406 222 V N -0.278 119.649 119.914 0.021 0.000 2.343 222 V HA -0.251 3.868 4.120 -0.000 0.000 0.247 222 V C 2.292 178.399 176.094 0.023 0.000 1.051 222 V CA 1.626 63.941 62.300 0.024 0.000 1.036 222 V CB -0.690 31.150 31.823 0.028 0.000 0.654 222 V HN 0.484 nan 8.190 nan 0.000 0.451 223 E N 0.097 120.309 120.200 0.021 0.000 2.058 223 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 223 E C 2.434 179.050 176.600 0.025 0.000 0.997 223 E CA 1.709 58.122 56.400 0.022 0.000 0.801 223 E CB -0.107 29.603 29.700 0.017 0.000 0.746 223 E HN 0.576 nan 8.360 nan 0.000 0.450 224 S N 0.823 116.536 115.700 0.022 0.000 2.383 224 S HA -0.145 4.324 4.470 -0.000 0.000 0.227 224 S C 1.831 176.446 174.600 0.025 0.000 1.026 224 S CA 0.571 58.785 58.200 0.024 0.000 0.981 224 S CB -0.179 63.032 63.200 0.018 0.000 0.818 224 S HN 0.163 nan 8.310 nan 0.000 0.472 225 L N 1.983 123.218 121.223 0.020 0.000 2.027 225 L HA 0.001 4.341 4.340 -0.000 0.000 0.206 225 L C 2.205 179.084 176.870 0.015 0.000 1.074 225 L CA 1.522 56.371 54.840 0.016 0.000 0.745 225 L CB -0.879 41.188 42.059 0.014 0.000 0.898 225 L HN 0.113 nan 8.230 nan 0.000 0.433 226 V N -0.283 119.642 119.914 0.018 0.000 2.287 226 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 226 V C 2.656 178.760 176.094 0.016 0.000 1.053 226 V CA 2.021 64.329 62.300 0.013 0.000 1.027 226 V CB -0.662 31.174 31.823 0.021 0.000 0.646 226 V HN 0.615 nan 8.190 nan 0.000 0.447 227 Q N 0.573 120.402 119.800 0.047 0.000 2.084 227 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 227 Q C 2.189 178.242 176.000 0.088 0.000 0.978 227 Q CA 2.232 58.098 55.803 0.105 0.000 0.844 227 Q CB -0.412 28.391 28.738 0.108 0.000 0.898 227 Q HN 0.615 nan 8.270 nan 0.000 0.426 228 K N -0.530 119.899 120.400 0.048 0.000 2.057 228 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 228 K C 1.961 178.563 176.600 0.004 0.000 1.049 228 K CA 1.297 57.605 56.287 0.035 0.000 0.931 228 K CB -0.166 32.347 32.500 0.022 0.000 0.714 228 K HN 0.303 nan 8.250 nan 0.000 0.440 229 L N 0.156 121.369 121.223 -0.017 0.000 2.141 229 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 229 L C 2.502 179.318 176.870 -0.090 0.000 1.094 229 L CA 1.148 55.964 54.840 -0.040 0.000 0.763 229 L CB -0.382 41.658 42.059 -0.032 0.000 0.908 229 L HN 0.286 nan 8.230 nan 0.000 0.437 230 A N -1.464 121.261 122.820 -0.159 0.000 1.975 230 A HA -0.095 4.224 4.320 -0.000 0.000 0.215 230 A C 1.707 178.942 177.584 -0.581 0.000 1.170 230 A CA 0.935 52.745 52.037 -0.379 0.000 0.656 230 A CB -0.253 18.451 19.000 -0.493 0.000 0.821 230 A HN 0.463 nan 8.150 nan 0.000 0.449 231 H N -1.483 117.589 119.070 0.003 0.000 3.233 231 H HA 0.353 4.909 4.556 -0.000 0.000 0.263 231 H C 1.135 176.464 175.328 0.002 0.000 1.168 231 H CA 0.326 56.375 56.048 0.002 0.000 1.159 231 H CB 0.130 29.893 29.762 0.002 0.000 1.593 231 H HN 0.629 nan 8.280 nan 0.000 0.580 232 G N 0.000 108.839 108.800 0.066 0.000 5.446 232 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 232 G CA 0.000 45.127 45.100 0.045 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925