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 1usk_1_D DATA FIRST_RESID 1 DATA SEQUENCE DDIKVAVVGA MSGPIAQWGD MEFNGARQAI KDINAKGGIK GDKLVGVEYD DATA SEQUENCE DAcDPKQAVA VANKIVNDGI KYVIGHLcSS STQPASDIYE DEGILMISPG DATA SEQUENCE ATNPELTQRG YQHIMRTAGL DSSQGPTAAK YILETVKPQR IAIIHDKQQY DATA SEQUENCE GEGLARSVQD GLKAANANVV FFDGITAGEK DFSALIARLK KENIDFVYYG DATA SEQUENCE GYYPEMGQML RQARSVGLKT QFMGPEGVGN ASLSNIAGDA AEGMLVTMPK DATA SEQUENCE RYDQDPANQG IVDALKADKK DPSGPYVWIT YAAVQSLATA LERTGSDEPL DATA SEQUENCE ALVKDLKANG ANTVIGPLNW DEKGDLKGFD FGVFQWHADG SSTKAK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.019 0.000 2.045 1 D CA 0.000 54.009 54.000 0.016 0.000 0.868 1 D CB 0.000 40.811 40.800 0.019 0.000 0.688 2 D N 0.677 121.088 120.400 0.019 0.000 2.351 2 D HA 0.368 5.008 4.640 0.001 0.000 0.251 2 D C -0.058 176.264 176.300 0.037 0.000 1.137 2 D CA 0.182 54.196 54.000 0.023 0.000 0.879 2 D CB 0.829 41.640 40.800 0.018 0.000 1.181 2 D HN 0.187 nan 8.370 nan 0.000 0.448 3 I N 2.889 123.489 120.570 0.050 0.000 2.307 3 I HA 0.128 4.299 4.170 0.001 0.000 0.289 3 I C 0.714 176.890 176.117 0.097 0.000 1.021 3 I CA -0.589 60.767 61.300 0.093 0.000 1.224 3 I CB 0.744 38.806 38.000 0.104 0.000 1.376 3 I HN -0.065 nan 8.210 nan 0.000 0.470 4 K N 5.130 125.583 120.400 0.089 0.000 2.270 4 K HA 0.525 4.845 4.320 0.001 0.000 0.276 4 K C -0.879 175.792 176.600 0.119 0.000 1.023 4 K CA -0.342 55.989 56.287 0.073 0.000 0.955 4 K CB 1.445 33.966 32.500 0.035 0.000 0.975 4 K HN 0.299 nan 8.250 nan 0.000 0.471 5 V N 2.168 122.144 119.914 0.103 0.000 2.509 5 V HA 0.239 4.360 4.120 0.001 0.000 0.289 5 V C -0.518 175.631 176.094 0.092 0.000 1.026 5 V CA -1.143 61.223 62.300 0.110 0.000 0.872 5 V CB 1.531 33.406 31.823 0.086 0.000 1.017 5 V HN 0.909 nan 8.190 nan 0.000 0.436 6 A N 4.727 127.596 122.820 0.082 0.000 2.454 6 A HA 0.648 4.969 4.320 0.001 0.000 0.260 6 A C -0.201 177.431 177.584 0.081 0.000 1.106 6 A CA -0.083 52.043 52.037 0.148 0.000 0.780 6 A CB 0.458 19.485 19.000 0.044 0.000 1.044 6 A HN 0.785 nan 8.150 nan 0.000 0.498 7 V N 4.300 124.310 119.914 0.160 0.000 2.384 7 V HA 0.430 4.551 4.120 0.001 0.000 0.287 7 V C -0.264 175.906 176.094 0.128 0.000 1.020 7 V CA -0.393 61.938 62.300 0.052 0.000 0.850 7 V CB 1.284 33.127 31.823 0.034 0.000 0.987 7 V HN 0.629 nan 8.190 nan 0.000 0.436 8 V N 3.889 123.750 119.914 -0.087 0.000 2.540 8 V HA 1.025 5.146 4.120 0.001 0.000 0.302 8 V C 0.472 176.508 176.094 -0.097 0.000 1.035 8 V CA 0.037 62.307 62.300 -0.050 0.000 0.873 8 V CB 1.331 32.887 31.823 -0.446 0.000 0.992 8 V HN 1.075 nan 8.190 nan 0.000 0.428 9 G N 2.335 111.233 108.800 0.162 0.000 2.488 9 G HA2 0.637 4.597 3.960 0.001 0.000 0.301 9 G HA3 0.637 4.597 3.960 0.001 0.000 0.301 9 G C -1.051 174.038 174.900 0.316 0.000 1.339 9 G CA -0.195 44.998 45.100 0.154 0.000 0.803 9 G HN 1.043 nan 8.290 nan 0.000 0.482 10 A N -0.079 122.880 122.820 0.232 0.000 2.444 10 A HA 0.559 4.880 4.320 0.001 0.000 0.287 10 A C 0.908 178.625 177.584 0.222 0.000 1.195 10 A CA 0.166 52.316 52.037 0.187 0.000 0.858 10 A CB -0.015 19.053 19.000 0.113 0.000 1.117 10 A HN 0.593 nan 8.150 nan 0.000 0.521 11 M N 1.934 121.620 119.600 0.143 0.000 2.414 11 M HA 0.061 4.541 4.480 0.001 0.000 0.251 11 M C 0.632 176.944 176.300 0.020 0.000 1.116 11 M CA 0.549 55.867 55.300 0.030 0.000 1.056 11 M CB 0.247 32.785 32.600 -0.103 0.000 1.388 11 M HN 0.846 nan 8.290 nan 0.000 0.487 12 S N -1.632 114.093 115.700 0.040 0.000 2.732 12 S HA 0.939 5.410 4.470 0.001 0.000 0.293 12 S C 0.065 174.684 174.600 0.033 0.000 1.159 12 S CA -0.312 57.904 58.200 0.028 0.000 0.847 12 S CB 1.468 64.679 63.200 0.018 0.000 1.169 12 S HN 0.476 nan 8.310 nan 0.000 0.501 13 G N 0.954 109.767 108.800 0.022 0.000 2.728 13 G HA2 -0.039 3.922 3.960 0.001 0.000 0.294 13 G HA3 -0.039 3.922 3.960 0.001 0.000 0.294 13 G C -1.927 172.976 174.900 0.006 0.000 1.342 13 G CA -0.223 44.885 45.100 0.013 0.000 0.866 13 G HN 0.740 nan 8.290 nan 0.000 0.534 14 P HA 0.029 nan 4.420 nan 0.000 0.220 14 P C 1.356 178.602 177.300 -0.089 0.000 1.148 14 P CA 1.934 65.006 63.100 -0.046 0.000 0.803 14 P CB -0.109 31.555 31.700 -0.061 0.000 0.782 15 I N -5.184 115.340 120.570 -0.078 0.000 3.531 15 I HA 0.543 4.713 4.170 0.001 0.000 0.341 15 I C 1.400 177.593 176.117 0.127 0.000 1.550 15 I CA -0.621 60.670 61.300 -0.015 0.000 1.087 15 I CB 0.075 37.985 38.000 -0.150 0.000 1.408 15 I HN -0.308 nan 8.210 nan 0.000 0.484 16 A N 1.127 124.010 122.820 0.105 0.000 2.125 16 A HA -0.210 4.110 4.320 0.001 0.000 0.219 16 A C 2.312 179.968 177.584 0.119 0.000 1.156 16 A CA 1.819 53.923 52.037 0.111 0.000 0.671 16 A CB -0.291 18.752 19.000 0.073 0.000 0.794 16 A HN 0.686 nan 8.150 nan 0.000 0.459 17 Q N -1.131 118.721 119.800 0.087 0.000 2.119 17 Q HA -0.185 4.155 4.340 0.001 0.000 0.201 17 Q C 1.717 177.709 176.000 -0.013 0.000 0.972 17 Q CA 1.814 57.592 55.803 -0.042 0.000 0.847 17 Q CB -0.342 28.245 28.738 -0.252 0.000 0.903 17 Q HN 0.792 nan 8.270 nan 0.000 0.433 18 W N -0.107 121.274 121.300 0.135 0.000 2.335 18 W HA -0.063 4.597 4.660 0.000 0.000 0.311 18 W C 2.277 178.838 176.519 0.071 0.000 1.213 18 W CA 0.747 58.154 57.345 0.102 0.000 1.274 18 W CB -0.581 28.902 29.460 0.040 0.000 1.148 18 W HN 0.363 nan 8.180 nan 0.000 0.498 19 G N 0.335 109.320 108.800 0.308 0.000 2.469 19 G HA2 -0.301 3.659 3.960 0.001 0.000 0.220 19 G HA3 -0.301 3.659 3.960 0.001 0.000 0.220 19 G C 1.052 176.157 174.900 0.342 0.000 1.136 19 G CA 1.588 46.858 45.100 0.283 0.000 0.759 19 G HN 0.150 nan 8.290 nan 0.000 0.562 20 D N 0.485 121.033 120.400 0.247 0.000 2.123 20 D HA -0.099 4.541 4.640 0.001 0.000 0.196 20 D C 2.596 179.007 176.300 0.185 0.000 0.992 20 D CA 0.840 54.959 54.000 0.199 0.000 0.833 20 D CB -0.331 40.526 40.800 0.095 0.000 0.954 20 D HN 0.329 nan 8.370 nan 0.000 0.455 21 M N 0.450 120.158 119.600 0.180 0.000 2.080 21 M HA -0.169 4.312 4.480 0.001 0.000 0.260 21 M C 2.261 178.641 176.300 0.133 0.000 1.068 21 M CA 1.322 56.722 55.300 0.167 0.000 1.109 21 M CB -0.250 32.524 32.600 0.291 0.000 1.342 21 M HN 0.024 nan 8.290 nan 0.000 0.405 22 E N 0.302 120.574 120.200 0.120 0.000 2.058 22 E HA -0.202 4.148 4.350 0.001 0.000 0.194 22 E C 1.752 178.275 176.600 -0.128 0.000 0.997 22 E CA 1.588 57.960 56.400 -0.047 0.000 0.801 22 E CB -0.039 29.528 29.700 -0.222 0.000 0.746 22 E HN 0.422 nan 8.360 nan 0.000 0.450 23 F N 1.064 121.042 119.950 0.045 0.000 2.259 23 F HA -0.058 4.469 4.527 0.000 0.000 0.298 23 F C 2.215 178.020 175.800 0.008 0.000 1.088 23 F CA 0.708 58.720 58.000 0.021 0.000 1.358 23 F CB -0.211 38.798 39.000 0.016 0.000 1.040 23 F HN 0.056 nan 8.300 nan 0.000 0.505 24 N N 0.189 118.987 118.700 0.163 0.000 2.188 24 N HA -0.082 4.658 4.740 0.001 0.000 0.184 24 N C 2.247 177.773 175.510 0.028 0.000 1.018 24 N CA 1.225 54.320 53.050 0.074 0.000 0.858 24 N CB -0.957 37.552 38.487 0.038 0.000 0.989 24 N HN 0.331 nan 8.380 nan 0.000 0.426 25 G N 0.534 109.341 108.800 0.010 0.000 2.414 25 G HA2 -0.147 3.813 3.960 0.001 0.000 0.215 25 G HA3 -0.147 3.813 3.960 0.001 0.000 0.215 25 G C 1.614 176.534 174.900 0.034 0.000 1.188 25 G CA 1.121 46.230 45.100 0.016 0.000 0.783 25 G HN 0.417 nan 8.290 nan 0.000 0.537 26 A N 0.492 123.301 122.820 -0.018 0.000 1.933 26 A HA 0.024 4.345 4.320 0.001 0.000 0.218 26 A C 2.422 179.975 177.584 -0.052 0.000 1.175 26 A CA 1.637 53.634 52.037 -0.067 0.000 0.628 26 A CB -0.362 18.598 19.000 -0.068 0.000 0.814 26 A HN 0.353 nan 8.150 nan 0.000 0.444 27 R N -1.303 119.206 120.500 0.014 0.000 2.081 27 R HA -0.156 4.185 4.340 0.001 0.000 0.235 27 R C 2.473 178.773 176.300 -0.001 0.000 1.131 27 R CA 1.699 57.812 56.100 0.022 0.000 0.960 27 R CB -0.222 30.109 30.300 0.053 0.000 0.856 27 R HN 0.586 nan 8.270 nan 0.000 0.436 28 Q N 0.180 119.995 119.800 0.024 0.000 2.230 28 Q HA -0.013 4.327 4.340 0.001 0.000 0.202 28 Q C 1.747 177.754 176.000 0.011 0.000 0.963 28 Q CA 1.599 57.450 55.803 0.080 0.000 0.866 28 Q CB 0.001 28.844 28.738 0.174 0.000 0.931 28 Q HN 0.347 nan 8.270 nan 0.000 0.452 29 A N 0.031 122.668 122.820 -0.306 0.000 1.873 29 A HA -0.101 4.220 4.320 0.001 0.000 0.215 29 A C 2.035 179.422 177.584 -0.328 0.000 1.186 29 A CA 1.304 52.864 52.037 -0.795 0.000 0.616 29 A CB -0.622 17.751 19.000 -1.046 0.000 0.823 29 A HN 0.440 nan 8.150 nan 0.000 0.442 30 I N -0.618 119.837 120.570 -0.190 0.000 2.361 30 I HA -0.232 3.938 4.170 0.001 0.000 0.251 30 I C 2.501 178.585 176.117 -0.056 0.000 1.133 30 I CA 1.661 62.901 61.300 -0.100 0.000 1.413 30 I CB -0.135 37.830 38.000 -0.058 0.000 1.073 30 I HN 0.364 nan 8.210 nan 0.000 0.424 31 K N 0.784 121.162 120.400 -0.037 0.000 2.031 31 K HA -0.173 4.148 4.320 0.001 0.000 0.205 31 K C 1.656 178.262 176.600 0.009 0.000 1.049 31 K CA 1.479 57.764 56.287 -0.004 0.000 0.939 31 K CB 0.055 32.564 32.500 0.015 0.000 0.717 31 K HN 0.147 nan 8.250 nan 0.000 0.438 32 D N 0.691 121.104 120.400 0.021 0.000 2.218 32 D HA -0.116 4.525 4.640 0.001 0.000 0.204 32 D C 1.834 178.153 176.300 0.031 0.000 0.976 32 D CA 0.925 54.960 54.000 0.057 0.000 0.853 32 D CB 0.063 40.951 40.800 0.147 0.000 0.939 32 D HN 0.301 nan 8.370 nan 0.000 0.481 33 I N 0.869 121.433 120.570 -0.009 0.000 2.333 33 I HA -0.197 3.973 4.170 0.001 0.000 0.246 33 I C 1.807 177.920 176.117 -0.006 0.000 1.106 33 I CA 0.550 61.842 61.300 -0.014 0.000 1.411 33 I CB -0.060 37.911 38.000 -0.047 0.000 1.082 33 I HN -0.115 nan 8.210 nan 0.000 0.420 34 N N 1.339 120.034 118.700 -0.008 0.000 2.166 34 N HA -0.127 4.614 4.740 0.001 0.000 0.186 34 N C 1.796 177.309 175.510 0.006 0.000 1.019 34 N CA 1.527 54.576 53.050 -0.002 0.000 0.856 34 N CB -0.395 38.090 38.487 -0.003 0.000 0.993 34 N HN 0.328 nan 8.380 nan 0.000 0.426 35 A N 0.571 123.398 122.820 0.011 0.000 2.066 35 A HA -0.020 4.301 4.320 0.001 0.000 0.218 35 A C 1.991 179.586 177.584 0.018 0.000 1.157 35 A CA 1.026 53.073 52.037 0.016 0.000 0.670 35 A CB -0.133 18.881 19.000 0.023 0.000 0.804 35 A HN 0.169 nan 8.150 nan 0.000 0.453 36 K N -1.948 118.463 120.400 0.019 0.000 2.400 36 K HA 0.209 4.529 4.320 0.001 0.000 0.194 36 K C 1.218 177.826 176.600 0.013 0.000 1.033 36 K CA 0.602 56.900 56.287 0.019 0.000 1.021 36 K CB 0.239 32.754 32.500 0.025 0.000 0.808 36 K HN 0.545 nan 8.250 nan 0.000 0.505 37 G N -0.387 108.418 108.800 0.009 0.000 3.675 37 G HA2 0.006 3.966 3.960 0.001 0.000 0.206 37 G HA3 0.006 3.966 3.960 0.001 0.000 0.206 37 G C 0.446 175.347 174.900 0.001 0.000 1.086 37 G CA -0.135 44.968 45.100 0.005 0.000 0.894 37 G HN 0.548 nan 8.290 nan 0.000 0.412 38 G N 0.140 108.939 108.800 -0.002 0.000 2.445 38 G HA2 0.122 4.082 3.960 0.001 0.000 0.212 38 G HA3 0.122 4.082 3.960 0.001 0.000 0.212 38 G C -0.294 174.599 174.900 -0.013 0.000 1.217 38 G CA -0.096 44.999 45.100 -0.009 0.000 1.002 38 G HN 1.013 nan 8.290 nan 0.000 0.574 39 I N 2.045 122.605 120.570 -0.016 0.000 2.191 39 I HA 0.291 4.461 4.170 0.001 0.000 0.289 39 I C 0.804 176.914 176.117 -0.012 0.000 1.141 39 I CA 0.025 61.312 61.300 -0.021 0.000 1.430 39 I CB -0.865 37.116 38.000 -0.032 0.000 1.497 39 I HN 0.661 nan 8.210 nan 0.000 0.636 40 K N 2.828 123.223 120.400 -0.008 0.000 3.239 40 K HA -0.201 4.120 4.320 0.001 0.000 0.270 40 K C 1.045 177.644 176.600 -0.001 0.000 1.049 40 K CA 0.410 56.694 56.287 -0.004 0.000 0.769 40 K CB -1.721 30.776 32.500 -0.005 0.000 1.305 40 K HN 0.892 nan 8.250 nan 0.000 0.469 41 G N -0.348 108.452 108.800 -0.000 0.000 2.253 41 G HA2 -0.292 3.668 3.960 0.001 0.000 0.251 41 G HA3 -0.292 3.668 3.960 0.001 0.000 0.251 41 G C -0.200 174.701 174.900 0.002 0.000 0.998 41 G CA 0.441 45.542 45.100 0.002 0.000 0.621 41 G HN 0.481 nan 8.290 nan 0.000 0.524 42 D N 0.825 121.226 120.400 0.001 0.000 2.304 42 D HA 0.504 5.145 4.640 0.001 0.000 0.250 42 D C 0.443 176.745 176.300 0.002 0.000 1.107 42 D CA 0.040 54.042 54.000 0.004 0.000 0.885 42 D CB 1.250 42.054 40.800 0.007 0.000 1.192 42 D HN 0.503 nan 8.370 nan 0.000 0.436 43 K N 2.680 123.083 120.400 0.005 0.000 2.172 43 K HA 0.328 4.649 4.320 0.001 0.000 0.276 43 K C -0.718 175.886 176.600 0.006 0.000 1.013 43 K CA -0.596 55.693 56.287 0.003 0.000 0.913 43 K CB 0.629 33.131 32.500 0.004 0.000 1.055 43 K HN 0.404 nan 8.250 nan 0.000 0.461 44 L N 4.370 125.592 121.223 -0.001 0.000 2.331 44 L HA 0.242 4.582 4.340 0.001 0.000 0.278 44 L C -0.742 176.132 176.870 0.007 0.000 1.106 44 L CA -0.735 54.106 54.840 0.001 0.000 0.824 44 L CB 1.449 43.497 42.059 -0.018 0.000 1.142 44 L HN 0.433 nan 8.230 nan 0.000 0.443 45 V N 3.064 122.990 119.914 0.020 0.000 2.407 45 V HA 0.417 4.537 4.120 0.001 0.000 0.291 45 V C 0.575 176.687 176.094 0.030 0.000 1.018 45 V CA -0.649 61.663 62.300 0.020 0.000 0.842 45 V CB 1.528 33.363 31.823 0.020 0.000 0.996 45 V HN 0.852 nan 8.190 nan 0.000 0.426 46 G N 3.628 112.444 108.800 0.027 0.000 2.370 46 G HA2 0.500 4.460 3.960 0.001 0.000 0.272 46 G HA3 0.500 4.460 3.960 0.001 0.000 0.272 46 G C -0.664 174.263 174.900 0.046 0.000 1.208 46 G CA -0.202 44.925 45.100 0.045 0.000 0.856 46 G HN 0.564 nan 8.290 nan 0.000 0.500 47 V N 3.524 123.482 119.914 0.074 0.000 2.349 47 V HA 0.253 4.374 4.120 0.001 0.000 0.284 47 V C -0.008 176.112 176.094 0.043 0.000 1.014 47 V CA -0.725 61.595 62.300 0.032 0.000 0.826 47 V CB 1.011 32.881 31.823 0.079 0.000 1.009 47 V HN 0.816 nan 8.190 nan 0.000 0.431 48 E N 3.706 123.863 120.200 -0.071 0.000 2.277 48 E HA 0.598 4.949 4.350 0.001 0.000 0.274 48 E C -1.579 174.885 176.600 -0.227 0.000 1.022 48 E CA -0.465 55.964 56.400 0.048 0.000 0.853 48 E CB 1.695 31.401 29.700 0.009 0.000 1.086 48 E HN 0.607 nan 8.360 nan 0.000 0.397 49 Y N 0.332 120.719 120.300 0.145 0.000 2.492 49 Y HA 0.198 4.748 4.550 0.001 0.000 0.346 49 Y C -0.605 175.373 175.900 0.131 0.000 0.997 49 Y CA -1.075 57.081 58.100 0.093 0.000 1.025 49 Y CB 1.920 40.425 38.460 0.074 0.000 1.263 49 Y HN 0.410 nan 8.280 nan 0.000 0.454 50 D N 1.978 122.506 120.400 0.213 0.000 2.427 50 D HA 0.131 4.771 4.640 0.001 0.000 0.226 50 D C 0.072 176.481 176.300 0.181 0.000 1.076 50 D CA -0.439 53.658 54.000 0.161 0.000 0.849 50 D CB 0.798 41.632 40.800 0.057 0.000 1.052 50 D HN 0.675 nan 8.370 nan 0.000 0.515 51 D N 3.126 123.650 120.400 0.206 0.000 2.367 51 D HA 0.066 4.706 4.640 0.001 0.000 0.207 51 D C 1.082 177.460 176.300 0.130 0.000 1.034 51 D CA 0.447 54.559 54.000 0.188 0.000 0.861 51 D CB -0.191 40.785 40.800 0.293 0.000 0.943 51 D HN 0.374 nan 8.370 nan 0.000 0.515 52 A N -0.518 122.374 122.820 0.119 0.000 2.816 52 A HA -0.283 4.038 4.320 0.001 0.000 0.270 52 A C 1.461 179.078 177.584 0.054 0.000 1.413 52 A CA 0.601 52.684 52.037 0.078 0.000 0.866 52 A CB -2.783 16.251 19.000 0.057 0.000 1.032 52 A HN 0.757 nan 8.150 nan 0.000 0.642 53 c N -1.326 117.312 118.600 0.064 0.000 4.185 53 c HA -0.155 4.415 4.570 0.001 0.000 0.297 53 c C 0.405 174.510 174.090 0.025 0.000 1.463 53 c CA 1.473 57.819 56.329 0.028 0.000 2.032 53 c CB -2.418 40.069 42.510 -0.039 0.000 1.282 53 c HN 1.140 nan 8.230 nan 0.000 0.770 54 D N -0.652 119.770 120.400 0.036 0.000 2.344 54 D HA 0.430 5.070 4.640 0.001 0.000 0.239 54 D C -0.805 175.503 176.300 0.014 0.000 1.064 54 D CA -1.851 52.166 54.000 0.028 0.000 0.829 54 D CB 1.447 42.265 40.800 0.031 0.000 1.129 54 D HN 0.001 nan 8.370 nan 0.000 0.506 55 P HA -0.184 nan 4.420 nan 0.000 0.215 55 P C 1.107 178.390 177.300 -0.028 0.000 1.157 55 P CA 1.248 64.333 63.100 -0.024 0.000 0.874 55 P CB 0.234 31.927 31.700 -0.013 0.000 0.790 56 K N -0.207 120.188 120.400 -0.009 0.000 2.057 56 K HA -0.204 4.117 4.320 0.001 0.000 0.207 56 K C 2.314 178.913 176.600 -0.001 0.000 1.049 56 K CA 1.395 57.677 56.287 -0.008 0.000 0.931 56 K CB -0.261 32.239 32.500 0.001 0.000 0.714 56 K HN 0.048 nan 8.250 nan 0.000 0.440 57 Q N -0.548 119.261 119.800 0.015 0.000 2.230 57 Q HA -0.053 4.288 4.340 0.001 0.000 0.202 57 Q C 1.658 177.690 176.000 0.052 0.000 0.963 57 Q CA 1.001 56.826 55.803 0.037 0.000 0.866 57 Q CB 0.060 28.828 28.738 0.051 0.000 0.931 57 Q HN 0.404 nan 8.270 nan 0.000 0.452 58 A N -0.528 122.308 122.820 0.026 0.000 1.970 58 A HA -0.060 4.260 4.320 0.001 0.000 0.216 58 A C 2.084 179.642 177.584 -0.044 0.000 1.170 58 A CA 0.890 52.938 52.037 0.018 0.000 0.645 58 A CB -0.326 18.595 19.000 -0.133 0.000 0.816 58 A HN 0.267 nan 8.150 nan 0.000 0.447 59 V N -0.101 119.766 119.914 -0.077 0.000 2.358 59 V HA -0.219 3.902 4.120 0.001 0.000 0.246 59 V C 3.045 179.104 176.094 -0.058 0.000 1.047 59 V CA 1.845 64.085 62.300 -0.100 0.000 1.035 59 V CB -1.047 30.726 31.823 -0.083 0.000 0.658 59 V HN 0.585 nan 8.190 nan 0.000 0.452 60 A N -0.499 122.311 122.820 -0.016 0.000 1.972 60 A HA -0.148 4.172 4.320 0.001 0.000 0.219 60 A C 2.323 179.921 177.584 0.023 0.000 1.169 60 A CA 1.979 54.020 52.037 0.005 0.000 0.635 60 A CB -0.509 18.505 19.000 0.023 0.000 0.810 60 A HN 0.362 nan 8.150 nan 0.000 0.446 61 V N -0.675 119.268 119.914 0.048 0.000 2.591 61 V HA -0.099 4.022 4.120 0.001 0.000 0.249 61 V C 2.912 178.995 176.094 -0.019 0.000 1.053 61 V CA 1.488 63.818 62.300 0.050 0.000 1.068 61 V CB -0.727 31.179 31.823 0.138 0.000 0.689 61 V HN 0.591 nan 8.190 nan 0.000 0.462 62 A N 0.395 123.217 122.820 0.003 0.000 1.968 62 A HA -0.201 4.120 4.320 0.001 0.000 0.217 62 A C 1.989 179.536 177.584 -0.061 0.000 1.169 62 A CA 1.994 53.988 52.037 -0.072 0.000 0.638 62 A CB -0.675 18.058 19.000 -0.446 0.000 0.812 62 A HN 0.663 nan 8.150 nan 0.000 0.446 63 N N -0.667 117.994 118.700 -0.065 0.000 2.216 63 N HA -0.124 4.616 4.740 0.001 0.000 0.183 63 N C 1.807 177.310 175.510 -0.011 0.000 1.017 63 N CA 1.321 54.347 53.050 -0.040 0.000 0.861 63 N CB -0.118 38.347 38.487 -0.036 0.000 0.986 63 N HN 0.565 nan 8.380 nan 0.000 0.428 64 K N 1.271 121.668 120.400 -0.005 0.000 2.097 64 K HA -0.037 4.284 4.320 0.001 0.000 0.205 64 K C 1.728 178.330 176.600 0.003 0.000 1.050 64 K CA 0.967 57.268 56.287 0.025 0.000 0.938 64 K CB -0.009 32.544 32.500 0.087 0.000 0.718 64 K HN 0.111 nan 8.250 nan 0.000 0.442 65 I N 0.495 121.011 120.570 -0.089 0.000 2.286 65 I HA -0.249 3.922 4.170 0.001 0.000 0.248 65 I C 2.012 178.120 176.117 -0.014 0.000 1.115 65 I CA 0.717 61.953 61.300 -0.107 0.000 1.392 65 I CB -0.036 37.855 38.000 -0.180 0.000 1.065 65 I HN 0.000 nan 8.210 nan 0.000 0.418 66 V N 0.762 120.687 119.914 0.020 0.000 2.343 66 V HA -0.283 3.838 4.120 0.001 0.000 0.247 66 V C 2.047 178.140 176.094 -0.001 0.000 1.051 66 V CA 1.940 64.248 62.300 0.014 0.000 1.036 66 V CB -0.776 31.055 31.823 0.015 0.000 0.654 66 V HN 0.492 nan 8.190 nan 0.000 0.451 67 N N 0.047 118.751 118.700 0.006 0.000 2.396 67 N HA -0.124 4.617 4.740 0.001 0.000 0.180 67 N C 0.986 176.506 175.510 0.016 0.000 1.028 67 N CA 1.077 54.133 53.050 0.009 0.000 0.893 67 N CB -0.026 38.471 38.487 0.016 0.000 0.967 67 N HN 0.504 nan 8.380 nan 0.000 0.440 68 D N -0.178 120.238 120.400 0.027 0.000 2.340 68 D HA 0.064 4.705 4.640 0.001 0.000 0.220 68 D C 1.261 177.566 176.300 0.008 0.000 1.039 68 D CA 0.271 54.293 54.000 0.038 0.000 0.866 68 D CB 0.053 40.908 40.800 0.092 0.000 0.913 68 D HN 0.290 nan 8.370 nan 0.000 0.523 69 G N 1.259 110.049 108.800 -0.016 0.000 2.155 69 G HA2 -0.310 3.651 3.960 0.001 0.000 0.257 69 G HA3 -0.310 3.651 3.960 0.001 0.000 0.257 69 G C 0.363 175.212 174.900 -0.085 0.000 0.983 69 G CA -0.118 44.956 45.100 -0.044 0.000 0.676 69 G HN 0.373 nan 8.290 nan 0.000 0.528 70 I N -0.241 120.279 120.570 -0.084 0.000 2.529 70 I HA 0.262 4.433 4.170 0.001 0.000 0.284 70 I C 1.380 177.345 176.117 -0.253 0.000 1.082 70 I CA 0.048 61.259 61.300 -0.148 0.000 1.406 70 I CB 1.281 39.238 38.000 -0.073 0.000 1.405 70 I HN 0.048 nan 8.210 nan 0.000 0.548 71 K N 4.533 124.633 120.400 -0.500 0.000 2.367 71 K HA 0.164 4.484 4.320 0.001 0.000 0.195 71 K C -0.995 175.248 176.600 -0.594 0.000 1.060 71 K CA 0.313 56.218 56.287 -0.636 0.000 1.022 71 K CB 0.500 32.457 32.500 -0.904 0.000 0.894 71 K HN 0.381 nan 8.250 nan 0.000 0.540 72 Y N -0.015 120.226 120.300 -0.099 0.000 2.391 72 Y HA 0.487 5.037 4.550 0.000 0.000 0.341 72 Y C -0.486 175.314 175.900 -0.166 0.000 0.965 72 Y CA -1.656 56.368 58.100 -0.127 0.000 1.067 72 Y CB 1.587 39.992 38.460 -0.091 0.000 1.199 72 Y HN -0.410 nan 8.280 nan 0.000 0.450 73 V N 5.044 124.905 119.914 -0.088 0.000 2.447 73 V HA 0.301 4.422 4.120 0.001 0.000 0.292 73 V C -0.544 175.472 176.094 -0.131 0.000 1.021 73 V CA -0.724 61.461 62.300 -0.192 0.000 0.850 73 V CB 1.610 33.142 31.823 -0.485 0.000 1.005 73 V HN 0.588 nan 8.190 nan 0.000 0.426 74 I N 5.067 125.584 120.570 -0.089 0.000 2.293 74 I HA 0.652 4.822 4.170 0.001 0.000 0.299 74 I C 0.909 176.957 176.117 -0.115 0.000 1.153 74 I CA 0.754 62.005 61.300 -0.082 0.000 1.302 74 I CB -0.244 37.713 38.000 -0.072 0.000 1.460 74 I HN 0.839 nan 8.210 nan 0.000 0.552 75 G N 5.499 114.248 108.800 -0.085 0.000 2.321 75 G HA2 0.220 4.180 3.960 0.001 0.000 0.296 75 G HA3 0.220 4.180 3.960 0.001 0.000 0.296 75 G C -0.693 174.279 174.900 0.121 0.000 1.287 75 G CA -0.736 44.320 45.100 -0.072 0.000 0.846 75 G HN 0.469 nan 8.290 nan 0.000 0.508 76 H N -1.257 117.842 119.070 0.048 0.000 2.423 76 H HA 0.400 4.956 4.556 0.001 0.000 0.309 76 H C 1.312 176.610 175.328 -0.049 0.000 1.584 76 H CA -0.156 55.902 56.048 0.017 0.000 1.504 76 H CB 1.436 31.227 29.762 0.047 0.000 1.740 76 H HN 0.265 nan 8.280 nan 0.000 0.744 77 L N 0.123 121.386 121.223 0.066 0.000 2.116 77 L HA 0.094 4.435 4.340 0.001 0.000 0.200 77 L C 0.622 177.411 176.870 -0.134 0.000 1.084 77 L CA 1.170 55.957 54.840 -0.088 0.000 0.766 77 L CB 0.137 42.145 42.059 -0.086 0.000 0.930 77 L HN 0.457 nan 8.230 nan 0.000 0.453 78 c N -0.864 117.690 118.600 -0.078 0.000 2.362 78 c HA 0.356 4.926 4.570 0.001 0.000 0.363 78 c C 2.205 176.283 174.090 -0.021 0.000 1.220 78 c CA -0.303 55.970 56.329 -0.093 0.000 2.379 78 c CB 1.155 43.622 42.510 -0.072 0.000 2.351 78 c HN 0.504 nan 8.230 nan 0.000 0.582 79 S N 1.150 116.859 115.700 0.015 0.000 2.371 79 S HA -0.122 4.349 4.470 0.001 0.000 0.224 79 S C 2.015 176.636 174.600 0.035 0.000 1.029 79 S CA 1.659 59.887 58.200 0.045 0.000 0.978 79 S CB -0.297 62.965 63.200 0.103 0.000 0.833 79 S HN 0.951 nan 8.310 nan 0.000 0.466 80 S N 1.630 117.363 115.700 0.055 0.000 2.515 80 S HA -0.016 4.455 4.470 0.001 0.000 0.231 80 S C 1.801 176.394 174.600 -0.011 0.000 0.987 80 S CA 0.941 59.161 58.200 0.034 0.000 0.936 80 S CB -0.313 62.927 63.200 0.068 0.000 0.766 80 S HN 0.564 nan 8.310 nan 0.000 0.528 81 S N 0.925 116.607 115.700 -0.030 0.000 2.441 81 S HA 0.016 4.487 4.470 0.001 0.000 0.224 81 S C 1.771 176.222 174.600 -0.249 0.000 1.043 81 S CA 0.707 58.845 58.200 -0.103 0.000 0.948 81 S CB -1.098 62.078 63.200 -0.039 0.000 0.810 81 S HN 0.422 nan 8.310 nan 0.000 0.504 82 T N 2.063 116.533 114.554 -0.140 0.000 2.821 82 T HA -0.021 4.330 4.350 0.001 0.000 0.267 82 T C 1.904 176.558 174.700 -0.077 0.000 1.046 82 T CA 1.399 63.434 62.100 -0.109 0.000 1.139 82 T CB -0.326 68.567 68.868 0.042 0.000 0.871 82 T HN 0.474 nan 8.240 nan 0.000 0.454 83 Q N 0.388 120.157 119.800 -0.051 0.000 2.016 83 Q HA -0.058 4.282 4.340 0.001 0.000 0.200 83 Q C -0.606 175.368 176.000 -0.042 0.000 0.978 83 Q CA 1.286 57.074 55.803 -0.026 0.000 0.833 83 Q CB -0.599 28.125 28.738 -0.023 0.000 0.895 83 Q HN 0.384 nan 8.270 nan 0.000 0.427 84 P HA -0.097 nan 4.420 nan 0.000 0.220 84 P C 0.625 177.823 177.300 -0.170 0.000 1.148 84 P CA 1.661 64.704 63.100 -0.095 0.000 0.803 84 P CB -0.072 31.572 31.700 -0.093 0.000 0.782 85 A N 0.962 123.621 122.820 -0.268 0.000 1.969 85 A HA -0.128 4.192 4.320 0.001 0.000 0.218 85 A C 2.445 179.760 177.584 -0.449 0.000 1.169 85 A CA 2.048 53.818 52.037 -0.445 0.000 0.635 85 A CB -1.446 17.164 19.000 -0.649 0.000 0.810 85 A HN 0.379 nan 8.150 nan 0.000 0.445 86 S N 0.287 115.932 115.700 -0.092 0.000 2.423 86 S HA -0.160 4.311 4.470 0.001 0.000 0.231 86 S C 1.291 175.950 174.600 0.098 0.000 1.014 86 S CA 1.267 59.552 58.200 0.141 0.000 0.965 86 S CB -0.455 62.906 63.200 0.268 0.000 0.785 86 S HN 0.503 nan 8.310 nan 0.000 0.495 87 D N 1.959 122.395 120.400 0.059 0.000 2.149 87 D HA -0.007 4.633 4.640 0.001 0.000 0.198 87 D C 1.845 178.062 176.300 -0.138 0.000 0.990 87 D CA 1.141 55.153 54.000 0.020 0.000 0.839 87 D CB -0.358 40.460 40.800 0.029 0.000 0.948 87 D HN 0.478 nan 8.370 nan 0.000 0.460 88 I N -0.031 120.410 120.570 -0.215 0.000 2.286 88 I HA -0.250 3.921 4.170 0.001 0.000 0.245 88 I C 1.923 177.929 176.117 -0.183 0.000 1.104 88 I CA 0.704 61.860 61.300 -0.240 0.000 1.397 88 I CB -0.150 37.657 38.000 -0.321 0.000 1.072 88 I HN -0.045 nan 8.210 nan 0.000 0.417 89 Y N 0.611 120.858 120.300 -0.088 0.000 2.352 89 Y HA -0.192 4.359 4.550 0.001 0.000 0.292 89 Y C 2.486 178.250 175.900 -0.226 0.000 1.136 89 Y CA 0.855 58.893 58.100 -0.103 0.000 1.227 89 Y CB -0.660 37.784 38.460 -0.027 0.000 0.991 89 Y HN 0.174 nan 8.280 nan 0.000 0.545 90 E N 0.324 120.408 120.200 -0.194 0.000 2.076 90 E HA -0.122 4.228 4.350 0.001 0.000 0.190 90 E C 1.632 177.966 176.600 -0.444 0.000 0.979 90 E CA 1.280 57.388 56.400 -0.487 0.000 0.807 90 E CB -0.167 29.033 29.700 -0.834 0.000 0.761 90 E HN 0.257 nan 8.360 nan 0.000 0.454 91 D N 0.435 120.662 120.400 -0.289 0.000 2.144 91 D HA -0.135 4.506 4.640 0.001 0.000 0.199 91 D C 1.168 177.367 176.300 -0.167 0.000 0.984 91 D CA 0.971 54.850 54.000 -0.203 0.000 0.834 91 D CB 0.032 40.747 40.800 -0.142 0.000 0.955 91 D HN 0.246 nan 8.370 nan 0.000 0.465 92 E N -0.382 119.734 120.200 -0.140 0.000 2.474 92 E HA 0.190 4.541 4.350 0.001 0.000 0.195 92 E C 0.889 177.440 176.600 -0.081 0.000 1.039 92 E CA 0.132 56.482 56.400 -0.082 0.000 0.881 92 E CB 0.547 30.229 29.700 -0.031 0.000 0.970 92 E HN 0.225 nan 8.360 nan 0.000 0.486 93 G N 2.161 110.852 108.800 -0.181 0.000 2.298 93 G HA2 -0.281 3.680 3.960 0.001 0.000 0.287 93 G HA3 -0.281 3.680 3.960 0.001 0.000 0.287 93 G C -0.003 174.950 174.900 0.088 0.000 1.075 93 G CA 0.164 45.209 45.100 -0.093 0.000 0.960 93 G HN 0.235 nan 8.290 nan 0.000 0.502 94 I N 0.054 120.659 120.570 0.058 0.000 2.406 94 I HA 0.432 4.603 4.170 0.001 0.000 0.290 94 I C 0.727 176.889 176.117 0.076 0.000 0.999 94 I CA -1.068 60.253 61.300 0.035 0.000 1.124 94 I CB 1.776 39.755 38.000 -0.036 0.000 1.289 94 I HN 0.293 nan 8.210 nan 0.000 0.441 95 L N 7.341 128.609 121.223 0.076 0.000 2.453 95 L HA 0.348 4.689 4.340 0.001 0.000 0.272 95 L C -0.551 176.282 176.870 -0.063 0.000 1.182 95 L CA 0.371 55.247 54.840 0.059 0.000 0.858 95 L CB 0.395 42.511 42.059 0.095 0.000 1.120 95 L HN 0.690 nan 8.230 nan 0.000 0.474 96 M N 7.135 126.713 119.600 -0.036 0.000 2.149 96 M HA 0.424 4.904 4.480 0.001 0.000 0.273 96 M C -1.741 174.555 176.300 -0.007 0.000 0.972 96 M CA -0.380 54.878 55.300 -0.070 0.000 0.984 96 M CB 1.401 33.992 32.600 -0.015 0.000 1.699 96 M HN 0.553 nan 8.290 nan 0.000 0.462 97 I N 3.004 123.557 120.570 -0.029 0.000 2.359 97 I HA 0.226 4.396 4.170 0.001 0.000 0.284 97 I C 0.170 176.301 176.117 0.023 0.000 1.018 97 I CA -0.444 60.852 61.300 -0.007 0.000 1.173 97 I CB 1.777 39.753 38.000 -0.040 0.000 1.326 97 I HN 0.580 nan 8.210 nan 0.000 0.462 98 S N 8.213 123.947 115.700 0.057 0.000 2.474 98 S HA 0.341 4.811 4.470 0.001 0.000 0.276 98 S C -1.357 173.273 174.600 0.051 0.000 1.227 98 S CA -1.280 56.951 58.200 0.052 0.000 1.050 98 S CB 0.827 64.070 63.200 0.071 0.000 0.939 98 S HN 0.453 nan 8.310 nan 0.000 0.490 99 P HA 0.236 nan 4.420 nan 0.000 0.255 99 P C 0.840 178.168 177.300 0.047 0.000 1.248 99 P CA 0.321 63.463 63.100 0.071 0.000 0.807 99 P CB 0.159 31.891 31.700 0.054 0.000 1.150 100 G N -0.423 108.312 108.800 -0.109 0.000 2.659 100 G HA2 0.339 4.300 3.960 0.001 0.000 0.197 100 G HA3 0.339 4.300 3.960 0.001 0.000 0.197 100 G C 0.421 175.194 174.900 -0.213 0.000 1.099 100 G CA 0.338 45.214 45.100 -0.374 0.000 0.759 100 G HN 0.358 nan 8.290 nan 0.000 0.715 101 A N 1.287 124.055 122.820 -0.087 0.000 2.492 101 A HA 0.493 4.813 4.320 0.001 0.000 0.254 101 A C 1.334 178.936 177.584 0.030 0.000 1.091 101 A CA 1.030 53.052 52.037 -0.025 0.000 0.768 101 A CB 0.157 19.166 19.000 0.015 0.000 1.028 101 A HN 0.570 nan 8.150 nan 0.000 0.498 102 T N -0.318 114.283 114.554 0.080 0.000 3.003 102 T HA 0.107 4.457 4.350 0.001 0.000 0.261 102 T C 0.536 175.298 174.700 0.104 0.000 1.003 102 T CA -0.134 62.037 62.100 0.118 0.000 0.917 102 T CB -0.300 68.693 68.868 0.209 0.000 1.084 102 T HN 0.629 nan 8.240 nan 0.000 0.522 103 N N 2.763 121.526 118.700 0.104 0.000 2.475 103 N HA 0.110 4.850 4.740 0.001 0.000 0.267 103 N C -1.856 173.672 175.510 0.031 0.000 1.169 103 N CA -1.302 51.785 53.050 0.063 0.000 0.947 103 N CB 1.737 40.265 38.487 0.068 0.000 1.061 103 N HN -0.026 nan 8.380 nan 0.000 0.466 104 P HA -0.136 nan 4.420 nan 0.000 0.216 104 P C 0.902 178.196 177.300 -0.010 0.000 1.150 104 P CA 1.071 64.175 63.100 0.006 0.000 0.837 104 P CB 0.224 31.922 31.700 -0.003 0.000 0.786 105 E N -0.569 119.617 120.200 -0.023 0.000 2.219 105 E HA -0.220 4.131 4.350 0.001 0.000 0.198 105 E C 1.804 178.358 176.600 -0.078 0.000 0.998 105 E CA 0.504 56.874 56.400 -0.049 0.000 0.818 105 E CB -0.552 29.119 29.700 -0.048 0.000 0.741 105 E HN 0.016 nan 8.360 nan 0.000 0.477 106 L N 0.773 121.967 121.223 -0.048 0.000 2.051 106 L HA -0.209 4.132 4.340 0.001 0.000 0.214 106 L C 2.166 178.982 176.870 -0.089 0.000 1.076 106 L CA 2.640 57.448 54.840 -0.053 0.000 0.758 106 L CB -0.654 41.411 42.059 0.009 0.000 0.890 106 L HN 0.274 nan 8.230 nan 0.000 0.433 107 T N -4.550 109.976 114.554 -0.046 0.000 3.129 107 T HA 0.173 4.524 4.350 0.001 0.000 0.267 107 T C 0.965 175.642 174.700 -0.038 0.000 1.018 107 T CA -0.184 61.902 62.100 -0.023 0.000 0.903 107 T CB -0.113 68.780 68.868 0.041 0.000 1.067 107 T HN 0.469 nan 8.240 nan 0.000 0.549 108 Q N 0.989 120.744 119.800 -0.074 0.000 2.286 108 Q HA 0.366 4.706 4.340 0.001 0.000 0.281 108 Q C 0.562 176.507 176.000 -0.091 0.000 0.897 108 Q CA -0.202 55.566 55.803 -0.057 0.000 1.023 108 Q CB 0.307 29.019 28.738 -0.042 0.000 1.151 108 Q HN 0.434 nan 8.270 nan 0.000 0.445 109 R N -1.143 119.271 120.500 -0.144 0.000 2.544 109 R HA 0.177 4.517 4.340 0.001 0.000 0.426 109 R C 0.548 176.818 176.300 -0.050 0.000 0.943 109 R CA 0.216 56.207 56.100 -0.182 0.000 1.162 109 R CB 1.227 31.264 30.300 -0.438 0.000 1.588 109 R HN 0.327 nan 8.270 nan 0.000 0.563 110 G N 1.000 109.823 108.800 0.038 0.000 2.153 110 G HA2 -0.309 3.652 3.960 0.001 0.000 0.252 110 G HA3 -0.309 3.652 3.960 0.001 0.000 0.252 110 G C -0.319 174.758 174.900 0.296 0.000 0.994 110 G CA -0.009 45.176 45.100 0.143 0.000 0.698 110 G HN 0.195 nan 8.290 nan 0.000 0.521 111 Y N 0.708 121.043 120.300 0.057 0.000 2.402 111 Y HA 0.346 4.896 4.550 0.001 0.000 0.333 111 Y C 1.688 177.653 175.900 0.108 0.000 1.076 111 Y CA -0.513 57.638 58.100 0.085 0.000 1.299 111 Y CB 0.899 39.405 38.460 0.076 0.000 1.197 111 Y HN 0.337 nan 8.280 nan 0.000 0.517 112 Q N 1.428 121.400 119.800 0.286 0.000 2.424 112 Q HA -0.053 4.287 4.340 0.001 0.000 0.204 112 Q C 0.369 176.414 176.000 0.075 0.000 0.933 112 Q CA 0.661 56.562 55.803 0.162 0.000 0.929 112 Q CB 0.243 29.042 28.738 0.101 0.000 1.037 112 Q HN 0.795 nan 8.270 nan 0.000 0.511 113 H N -0.975 118.119 119.070 0.039 0.000 2.586 113 H HA 0.174 4.730 4.556 0.001 0.000 0.273 113 H C -0.283 175.067 175.328 0.037 0.000 0.997 113 H CA 0.025 56.083 56.048 0.017 0.000 1.177 113 H CB 0.740 30.502 29.762 0.001 0.000 1.471 113 H HN -0.002 nan 8.280 nan 0.000 0.538 114 I N 1.598 122.283 120.570 0.192 0.000 2.404 114 I HA 0.330 4.501 4.170 0.001 0.000 0.293 114 I C 0.066 176.230 176.117 0.079 0.000 0.992 114 I CA -0.370 61.028 61.300 0.162 0.000 1.149 114 I CB 0.887 39.041 38.000 0.256 0.000 1.315 114 I HN 0.124 nan 8.210 nan 0.000 0.446 115 M N 6.168 125.789 119.600 0.034 0.000 2.907 115 M HA 0.695 5.175 4.480 0.001 0.000 0.282 115 M C -0.716 175.633 176.300 0.081 0.000 1.259 115 M CA -0.930 54.377 55.300 0.012 0.000 0.753 115 M CB 3.197 35.678 32.600 -0.198 0.000 1.744 115 M HN 0.522 nan 8.290 nan 0.000 0.434 116 R N -1.272 119.332 120.500 0.174 0.000 2.690 116 R HA 0.574 4.914 4.340 0.001 0.000 0.269 116 R C -0.754 175.744 176.300 0.330 0.000 1.037 116 R CA -0.522 55.694 56.100 0.193 0.000 0.877 116 R CB 1.119 31.495 30.300 0.128 0.000 1.255 116 R HN 0.775 nan 8.270 nan 0.000 0.467 117 T N -2.492 112.201 114.554 0.233 0.000 3.010 117 T HA 0.380 4.730 4.350 0.001 0.000 0.257 117 T C 0.883 175.622 174.700 0.064 0.000 1.020 117 T CA 0.225 62.459 62.100 0.223 0.000 0.938 117 T CB 0.455 69.468 68.868 0.242 0.000 1.049 117 T HN 0.693 nan 8.240 nan 0.000 0.522 118 A N 1.208 124.027 122.820 -0.001 0.000 2.346 118 A HA 0.735 5.056 4.320 0.001 0.000 0.252 118 A C 1.049 178.289 177.584 -0.572 0.000 1.089 118 A CA -0.138 51.790 52.037 -0.182 0.000 0.797 118 A CB -0.310 18.712 19.000 0.036 0.000 1.047 118 A HN 0.484 nan 8.150 nan 0.000 0.494 119 G N -1.059 107.125 108.800 -1.027 0.000 2.553 119 G HA2 0.498 4.459 3.960 0.001 0.000 0.278 119 G HA3 0.498 4.459 3.960 0.001 0.000 0.278 119 G C -0.330 174.552 174.900 -0.029 0.000 1.349 119 G CA -0.685 43.966 45.100 -0.748 0.000 1.037 119 G HN 0.682 nan 8.290 nan 0.000 0.508 120 L N -0.664 120.664 121.223 0.175 0.000 2.342 120 L HA 0.333 4.674 4.340 0.001 0.000 0.271 120 L C 0.224 177.155 176.870 0.102 0.000 1.008 120 L CA -0.828 54.088 54.840 0.127 0.000 0.818 120 L CB 2.278 44.399 42.059 0.103 0.000 1.296 120 L HN 0.430 nan 8.230 nan 0.000 0.427 121 D N -0.366 120.045 120.400 0.019 0.000 2.347 121 D HA -0.080 4.561 4.640 0.001 0.000 0.213 121 D C 1.871 178.131 176.300 -0.067 0.000 0.985 121 D CA 0.852 54.805 54.000 -0.077 0.000 0.879 121 D CB 0.350 41.095 40.800 -0.091 0.000 0.919 121 D HN 0.598 nan 8.370 nan 0.000 0.526 122 S N -0.899 114.791 115.700 -0.015 0.000 2.507 122 S HA -0.053 4.417 4.470 0.001 0.000 0.235 122 S C 1.899 176.506 174.600 0.013 0.000 0.988 122 S CA 0.838 59.033 58.200 -0.008 0.000 0.944 122 S CB 0.263 63.469 63.200 0.010 0.000 0.762 122 S HN 0.027 nan 8.310 nan 0.000 0.526 123 S N 0.602 116.328 115.700 0.044 0.000 2.591 123 S HA 0.130 4.601 4.470 0.001 0.000 0.235 123 S C 1.931 176.553 174.600 0.037 0.000 1.074 123 S CA 0.379 58.639 58.200 0.101 0.000 0.925 123 S CB -0.396 62.952 63.200 0.248 0.000 0.818 123 S HN 0.621 nan 8.310 nan 0.000 0.535 124 Q N 0.655 120.365 119.800 -0.151 0.000 2.135 124 Q HA -0.058 4.283 4.340 0.001 0.000 0.204 124 Q C 1.894 177.759 176.000 -0.224 0.000 0.981 124 Q CA 1.977 57.502 55.803 -0.463 0.000 0.856 124 Q CB -0.755 27.375 28.738 -1.013 0.000 0.902 124 Q HN 0.597 nan 8.270 nan 0.000 0.425 125 G N 0.798 109.490 108.800 -0.180 0.000 2.434 125 G HA2 -0.172 3.788 3.960 0.001 0.000 0.214 125 G HA3 -0.172 3.788 3.960 0.001 0.000 0.214 125 G C -0.953 173.865 174.900 -0.137 0.000 1.202 125 G CA 0.680 45.674 45.100 -0.176 0.000 0.788 125 G HN 0.405 nan 8.290 nan 0.000 0.539 126 P HA -0.061 nan 4.420 nan 0.000 0.217 126 P C 1.943 179.232 177.300 -0.019 0.000 1.148 126 P CA 1.583 64.652 63.100 -0.052 0.000 0.828 126 P CB -0.177 31.509 31.700 -0.024 0.000 0.783 127 T N -1.014 113.542 114.554 0.003 0.000 2.777 127 T HA -0.094 4.256 4.350 0.001 0.000 0.266 127 T C 1.852 176.592 174.700 0.067 0.000 1.040 127 T CA 1.548 63.680 62.100 0.054 0.000 1.141 127 T CB -0.756 68.171 68.868 0.099 0.000 0.868 127 T HN 0.057 nan 8.240 nan 0.000 0.444 128 A N 1.368 124.206 122.820 0.030 0.000 1.873 128 A HA 0.222 4.542 4.320 0.001 0.000 0.215 128 A C 2.623 180.236 177.584 0.049 0.000 1.186 128 A CA 1.707 53.789 52.037 0.074 0.000 0.616 128 A CB -1.066 17.961 19.000 0.044 0.000 0.823 128 A HN 0.487 nan 8.150 nan 0.000 0.442 129 A N -0.124 122.662 122.820 -0.056 0.000 1.933 129 A HA -0.163 4.158 4.320 0.001 0.000 0.218 129 A C 2.109 179.665 177.584 -0.046 0.000 1.175 129 A CA 2.060 54.047 52.037 -0.083 0.000 0.628 129 A CB -0.420 18.512 19.000 -0.113 0.000 0.814 129 A HN 0.582 nan 8.150 nan 0.000 0.444 130 K N -1.904 118.494 120.400 -0.003 0.000 2.097 130 K HA -0.168 4.152 4.320 0.001 0.000 0.205 130 K C 1.881 178.493 176.600 0.020 0.000 1.050 130 K CA 1.517 57.805 56.287 0.002 0.000 0.938 130 K CB -0.388 32.125 32.500 0.023 0.000 0.718 130 K HN 0.476 nan 8.250 nan 0.000 0.442 131 Y N 1.037 121.316 120.300 -0.035 0.000 2.293 131 Y HA -0.108 4.443 4.550 0.001 0.000 0.291 131 Y C 1.633 177.496 175.900 -0.061 0.000 1.137 131 Y CA 1.420 59.506 58.100 -0.024 0.000 1.202 131 Y CB 0.081 38.553 38.460 0.021 0.000 0.990 131 Y HN 0.027 nan 8.280 nan 0.000 0.537 132 I N -0.716 119.843 120.570 -0.018 0.000 2.233 132 I HA -0.306 3.864 4.170 0.001 0.000 0.243 132 I C 2.092 178.045 176.117 -0.273 0.000 1.093 132 I CA 1.193 62.355 61.300 -0.230 0.000 1.380 132 I CB -0.310 37.484 38.000 -0.343 0.000 1.067 132 I HN 0.192 nan 8.210 nan 0.000 0.413 133 L N -0.025 121.082 121.223 -0.194 0.000 2.109 133 L HA -0.152 4.188 4.340 0.001 0.000 0.207 133 L C 2.326 179.098 176.870 -0.163 0.000 1.086 133 L CA 1.411 56.151 54.840 -0.166 0.000 0.760 133 L CB -0.358 41.630 42.059 -0.119 0.000 0.910 133 L HN 0.233 nan 8.230 nan 0.000 0.437 134 E N -1.339 118.754 120.200 -0.178 0.000 2.166 134 E HA -0.040 4.310 4.350 0.001 0.000 0.192 134 E C 1.823 178.286 176.600 -0.228 0.000 0.967 134 E CA 1.196 57.495 56.400 -0.169 0.000 0.840 134 E CB 0.298 29.918 29.700 -0.132 0.000 0.795 134 E HN 0.364 nan 8.360 nan 0.000 0.470 135 T N 0.147 114.473 114.554 -0.380 0.000 3.071 135 T HA 0.027 4.378 4.350 0.001 0.000 0.239 135 T C 2.084 176.574 174.700 -0.350 0.000 0.997 135 T CA 0.215 62.041 62.100 -0.456 0.000 1.134 135 T CB 0.163 68.481 68.868 -0.916 0.000 0.928 135 T HN -0.094 nan 8.240 nan 0.000 0.453 136 V N 1.170 120.865 119.914 -0.366 0.000 2.379 136 V HA 0.032 4.152 4.120 0.001 0.000 0.245 136 V C 0.674 176.678 176.094 -0.149 0.000 1.044 136 V CA 0.876 63.066 62.300 -0.182 0.000 1.036 136 V CB -0.787 30.948 31.823 -0.146 0.000 0.664 136 V HN 0.565 nan 8.190 nan 0.000 0.453 137 K N -0.012 120.272 120.400 -0.193 0.000 3.419 137 K HA -0.153 4.167 4.320 0.001 0.000 0.272 137 K C -2.253 174.278 176.600 -0.115 0.000 0.973 137 K CA 0.244 56.443 56.287 -0.146 0.000 0.749 137 K CB -1.491 30.945 32.500 -0.106 0.000 1.403 137 K HN 0.502 nan 8.250 nan 0.000 0.456 138 P HA 0.034 nan 4.420 nan 0.000 0.276 138 P C 0.240 177.505 177.300 -0.058 0.000 1.244 138 P CA -0.252 62.797 63.100 -0.085 0.000 0.801 138 P CB 0.889 32.510 31.700 -0.132 0.000 1.006 139 Q N 0.635 120.426 119.800 -0.016 0.000 2.200 139 Q HA 0.100 4.441 4.340 0.001 0.000 0.197 139 Q C 0.449 176.451 176.000 0.003 0.000 0.953 139 Q CA 1.060 56.858 55.803 -0.009 0.000 0.851 139 Q CB 0.424 29.164 28.738 0.004 0.000 0.938 139 Q HN 0.516 nan 8.270 nan 0.000 0.488 140 R N 0.378 120.891 120.500 0.021 0.000 2.502 140 R HA 0.576 4.916 4.340 0.001 0.000 0.300 140 R C -0.807 175.518 176.300 0.042 0.000 0.984 140 R CA -0.230 55.890 56.100 0.033 0.000 0.882 140 R CB 1.729 32.056 30.300 0.046 0.000 1.180 140 R HN 0.003 nan 8.270 nan 0.000 0.444 141 I N 1.664 122.249 120.570 0.025 0.000 2.603 141 I HA 0.661 4.832 4.170 0.001 0.000 0.300 141 I C -0.238 175.816 176.117 -0.104 0.000 1.017 141 I CA -0.842 60.482 61.300 0.041 0.000 1.098 141 I CB 2.177 40.213 38.000 0.059 0.000 1.279 141 I HN 0.609 nan 8.210 nan 0.000 0.437 142 A N 6.554 129.259 122.820 -0.192 0.000 2.435 142 A HA 0.897 5.217 4.320 0.001 0.000 0.304 142 A C -0.973 176.470 177.584 -0.236 0.000 1.064 142 A CA -0.504 51.214 52.037 -0.531 0.000 0.727 142 A CB 1.355 19.760 19.000 -0.992 0.000 1.284 142 A HN 0.634 nan 8.150 nan 0.000 0.415 143 I N 3.151 123.589 120.570 -0.220 0.000 2.468 143 I HA 0.345 4.515 4.170 0.001 0.000 0.285 143 I C -0.993 175.016 176.117 -0.180 0.000 1.039 143 I CA -0.410 60.870 61.300 -0.035 0.000 1.074 143 I CB 1.403 39.491 38.000 0.147 0.000 1.228 143 I HN 0.406 nan 8.210 nan 0.000 0.436 144 I N 5.285 125.831 120.570 -0.040 0.000 2.750 144 I HA 0.568 4.739 4.170 0.001 0.000 0.308 144 I C -0.242 175.894 176.117 0.030 0.000 1.016 144 I CA -0.505 60.789 61.300 -0.011 0.000 1.098 144 I CB 1.653 39.755 38.000 0.170 0.000 1.279 144 I HN 0.711 nan 8.210 nan 0.000 0.454 145 H N -0.096 118.917 119.070 -0.095 0.000 2.948 145 H HA 0.455 5.011 4.556 0.001 0.000 0.315 145 H C -1.034 174.288 175.328 -0.009 0.000 1.360 145 H CA -0.796 55.120 56.048 -0.220 0.000 1.125 145 H CB 0.929 30.553 29.762 -0.230 0.000 1.844 145 H HN 0.438 nan 8.280 nan 0.000 0.529 146 D N -0.154 120.256 120.400 0.017 0.000 2.424 146 D HA 0.101 4.741 4.640 0.001 0.000 0.220 146 D C -0.120 176.259 176.300 0.132 0.000 1.150 146 D CA -0.407 53.651 54.000 0.097 0.000 0.831 146 D CB -0.070 40.827 40.800 0.162 0.000 0.981 146 D HN 0.735 nan 8.370 nan 0.000 0.500 147 K N -1.021 119.545 120.400 0.277 0.000 3.407 147 K HA -0.224 4.096 4.320 0.001 0.000 0.312 147 K C -0.025 176.674 176.600 0.165 0.000 1.302 147 K CA 0.892 57.337 56.287 0.263 0.000 0.931 147 K CB -1.542 31.048 32.500 0.149 0.000 1.257 147 K HN 0.406 nan 8.250 nan 0.000 0.454 148 Q N -0.034 119.850 119.800 0.141 0.000 2.240 148 Q HA 0.264 4.604 4.340 0.001 0.000 0.260 148 Q C 0.907 176.957 176.000 0.082 0.000 1.018 148 Q CA -0.594 55.278 55.803 0.115 0.000 0.898 148 Q CB 1.172 30.004 28.738 0.156 0.000 1.301 148 Q HN 0.173 nan 8.270 nan 0.000 0.469 149 Q N 0.144 119.996 119.800 0.088 0.000 2.079 149 Q HA -0.225 4.116 4.340 0.001 0.000 0.200 149 Q C 1.599 177.630 176.000 0.053 0.000 0.974 149 Q CA 1.613 57.451 55.803 0.058 0.000 0.840 149 Q CB 0.012 28.787 28.738 0.062 0.000 0.898 149 Q HN 0.702 nan 8.270 nan 0.000 0.430 150 Y N -0.257 120.017 120.300 -0.044 0.000 2.114 150 Y HA -0.106 4.444 4.550 0.001 0.000 0.284 150 Y C 1.958 177.761 175.900 -0.162 0.000 1.143 150 Y CA 2.121 60.162 58.100 -0.099 0.000 1.135 150 Y CB -0.773 37.618 38.460 -0.115 0.000 0.980 150 Y HN 0.115 nan 8.280 nan 0.000 0.499 151 G N -0.512 108.107 108.800 -0.302 0.000 2.394 151 G HA2 -0.226 3.734 3.960 0.001 0.000 0.214 151 G HA3 -0.226 3.734 3.960 0.001 0.000 0.214 151 G C 1.573 176.312 174.900 -0.267 0.000 1.176 151 G CA 0.692 45.531 45.100 -0.436 0.000 0.786 151 G HN 0.497 nan 8.290 nan 0.000 0.533 152 E N 0.253 120.364 120.200 -0.148 0.000 2.110 152 E HA -0.062 4.289 4.350 0.001 0.000 0.193 152 E C 2.621 179.120 176.600 -0.168 0.000 0.988 152 E CA 0.886 57.154 56.400 -0.219 0.000 0.804 152 E CB -0.372 29.222 29.700 -0.177 0.000 0.745 152 E HN 0.348 nan 8.360 nan 0.000 0.458 153 G N 0.941 109.653 108.800 -0.147 0.000 2.418 153 G HA2 -0.232 3.728 3.960 0.001 0.000 0.217 153 G HA3 -0.232 3.728 3.960 0.001 0.000 0.217 153 G C 1.541 176.349 174.900 -0.154 0.000 1.158 153 G CA 0.461 45.483 45.100 -0.130 0.000 0.771 153 G HN 0.182 nan 8.290 nan 0.000 0.545 154 L N 0.616 121.703 121.223 -0.226 0.000 2.093 154 L HA 0.035 4.375 4.340 0.001 0.000 0.208 154 L C 3.367 180.174 176.870 -0.105 0.000 1.085 154 L CA 0.949 55.666 54.840 -0.204 0.000 0.755 154 L CB -0.243 41.639 42.059 -0.296 0.000 0.904 154 L HN 0.295 nan 8.230 nan 0.000 0.435 155 A N -0.106 122.699 122.820 -0.026 0.000 1.902 155 A HA -0.198 4.122 4.320 0.001 0.000 0.217 155 A C 2.377 180.045 177.584 0.140 0.000 1.181 155 A CA 1.434 53.534 52.037 0.105 0.000 0.623 155 A CB -0.434 18.618 19.000 0.088 0.000 0.818 155 A HN 0.307 nan 8.150 nan 0.000 0.443 156 R N -0.735 119.803 120.500 0.064 0.000 2.115 156 R HA -0.067 4.273 4.340 0.001 0.000 0.230 156 R C 2.584 178.832 176.300 -0.087 0.000 1.111 156 R CA 1.268 57.348 56.100 -0.033 0.000 0.976 156 R CB -0.327 29.912 30.300 -0.102 0.000 0.870 156 R HN 0.584 nan 8.270 nan 0.000 0.445 157 S N 0.305 115.942 115.700 -0.104 0.000 2.368 157 S HA -0.075 4.396 4.470 0.001 0.000 0.224 157 S C 1.981 176.492 174.600 -0.149 0.000 1.029 157 S CA 1.044 59.169 58.200 -0.124 0.000 0.988 157 S CB 0.013 63.132 63.200 -0.134 0.000 0.838 157 S HN 0.089 nan 8.310 nan 0.000 0.462 158 V N 1.785 121.573 119.914 -0.209 0.000 2.453 158 V HA -0.101 4.020 4.120 0.001 0.000 0.247 158 V C 2.661 178.665 176.094 -0.150 0.000 1.048 158 V CA 1.967 64.100 62.300 -0.278 0.000 1.049 158 V CB -0.822 30.621 31.823 -0.634 0.000 0.672 158 V HN 0.593 nan 8.190 nan 0.000 0.457 159 Q N -0.000 119.759 119.800 -0.067 0.000 2.084 159 Q HA -0.267 4.074 4.340 0.001 0.000 0.202 159 Q C 1.907 177.864 176.000 -0.072 0.000 0.978 159 Q CA 2.199 57.988 55.803 -0.024 0.000 0.844 159 Q CB -0.084 28.660 28.738 0.010 0.000 0.898 159 Q HN 0.617 nan 8.270 nan 0.000 0.426 160 D N -0.514 119.830 120.400 -0.094 0.000 2.097 160 D HA -0.112 4.529 4.640 0.001 0.000 0.195 160 D C 1.733 177.986 176.300 -0.079 0.000 0.989 160 D CA 1.462 55.408 54.000 -0.090 0.000 0.827 160 D CB -0.679 40.065 40.800 -0.092 0.000 0.966 160 D HN 0.483 nan 8.370 nan 0.000 0.456 161 G N 0.671 109.420 108.800 -0.086 0.000 2.418 161 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 161 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 161 G C 1.769 176.624 174.900 -0.076 0.000 1.158 161 G CA 0.351 45.404 45.100 -0.079 0.000 0.771 161 G HN 0.245 nan 8.290 nan 0.000 0.545 162 L N -0.199 120.974 121.223 -0.083 0.000 2.056 162 L HA -0.021 4.319 4.340 0.001 0.000 0.207 162 L C 2.929 179.762 176.870 -0.062 0.000 1.078 162 L CA 1.152 55.945 54.840 -0.078 0.000 0.749 162 L CB -0.271 41.741 42.059 -0.078 0.000 0.901 162 L HN 0.165 nan 8.230 nan 0.000 0.433 163 K N -0.052 120.315 120.400 -0.056 0.000 2.211 163 K HA -0.085 4.235 4.320 0.001 0.000 0.203 163 K C 2.173 178.746 176.600 -0.046 0.000 1.050 163 K CA 1.035 57.294 56.287 -0.048 0.000 0.945 163 K CB -0.109 32.360 32.500 -0.052 0.000 0.732 163 K HN 0.269 nan 8.250 nan 0.000 0.451 164 A N 1.292 124.082 122.820 -0.050 0.000 1.933 164 A HA -0.070 4.251 4.320 0.001 0.000 0.218 164 A C 2.087 179.646 177.584 -0.042 0.000 1.175 164 A CA 1.757 53.767 52.037 -0.044 0.000 0.628 164 A CB -0.300 18.672 19.000 -0.045 0.000 0.814 164 A HN 0.292 nan 8.150 nan 0.000 0.444 165 A N -0.832 121.960 122.820 -0.047 0.000 2.337 165 A HA 0.266 4.586 4.320 0.001 0.000 0.227 165 A C 0.568 178.126 177.584 -0.044 0.000 1.259 165 A CA 0.171 52.180 52.037 -0.046 0.000 0.870 165 A CB -0.506 18.461 19.000 -0.055 0.000 0.927 165 A HN 0.509 nan 8.150 nan 0.000 0.497 166 N N -0.834 117.843 118.700 -0.040 0.000 2.727 166 N HA -0.187 4.554 4.740 0.001 0.000 0.249 166 N C 0.354 175.844 175.510 -0.035 0.000 1.048 166 N CA 0.789 53.819 53.050 -0.033 0.000 0.714 166 N CB -1.424 37.047 38.487 -0.027 0.000 0.959 166 N HN 0.752 nan 8.380 nan 0.000 0.544 167 A N 0.658 123.452 122.820 -0.043 0.000 2.313 167 A HA 0.221 4.541 4.320 0.001 0.000 0.261 167 A C 0.842 178.408 177.584 -0.030 0.000 1.090 167 A CA -0.273 51.735 52.037 -0.048 0.000 0.807 167 A CB 0.370 19.327 19.000 -0.072 0.000 1.055 167 A HN 0.448 nan 8.150 nan 0.000 0.492 168 N N 1.060 119.745 118.700 -0.025 0.000 3.034 168 N HA 0.295 5.035 4.740 0.001 0.000 0.265 168 N C -1.005 174.509 175.510 0.007 0.000 1.166 168 N CA -0.393 52.655 53.050 -0.003 0.000 1.081 168 N CB 0.098 38.587 38.487 0.002 0.000 1.378 168 N HN 0.323 nan 8.380 nan 0.000 0.520 169 V N 3.881 123.802 119.914 0.012 0.000 2.370 169 V HA -0.008 4.112 4.120 0.001 0.000 0.257 169 V C 1.567 177.693 176.094 0.053 0.000 1.064 169 V CA -0.178 62.135 62.300 0.022 0.000 0.975 169 V CB 0.805 32.650 31.823 0.036 0.000 1.067 169 V HN 0.414 nan 8.190 nan 0.000 0.485 170 V N 5.421 125.368 119.914 0.055 0.000 2.307 170 V HA -0.054 4.067 4.120 0.001 0.000 0.245 170 V C 0.584 176.854 176.094 0.294 0.000 1.045 170 V CA 1.877 64.273 62.300 0.160 0.000 1.024 170 V CB -0.676 31.279 31.823 0.220 0.000 0.651 170 V HN 0.864 nan 8.190 nan 0.000 0.449 171 F N -2.967 117.050 119.950 0.112 0.000 2.686 171 F HA 0.698 5.225 4.527 0.001 0.000 0.311 171 F C -1.369 174.563 175.800 0.219 0.000 1.128 171 F CA -2.160 55.927 58.000 0.146 0.000 0.946 171 F CB 1.602 40.666 39.000 0.107 0.000 1.336 171 F HN -0.133 nan 8.300 nan 0.000 0.457 172 F N 1.674 121.782 119.950 0.263 0.000 2.529 172 F HA 0.698 5.225 4.527 0.001 0.000 0.320 172 F C -1.453 174.533 175.800 0.309 0.000 1.118 172 F CA -0.229 57.889 58.000 0.197 0.000 0.915 172 F CB 1.521 40.604 39.000 0.139 0.000 1.161 172 F HN 0.765 nan 8.300 nan 0.000 0.445 173 D N 2.658 122.999 120.400 -0.098 0.000 2.654 173 D HA 0.518 5.159 4.640 0.001 0.000 0.231 173 D C -0.952 175.162 176.300 -0.311 0.000 1.239 173 D CA -0.272 53.740 54.000 0.020 0.000 0.790 173 D CB 2.230 43.151 40.800 0.201 0.000 1.480 173 D HN 0.824 nan 8.370 nan 0.000 0.442 174 G N 0.376 108.989 108.800 -0.312 0.000 2.410 174 G HA2 0.674 4.635 3.960 0.001 0.000 0.330 174 G HA3 0.674 4.635 3.960 0.001 0.000 0.330 174 G C -0.537 174.233 174.900 -0.215 0.000 1.142 174 G CA -0.569 44.157 45.100 -0.623 0.000 0.902 174 G HN 0.565 nan 8.290 nan 0.000 0.491 175 I N -2.372 118.109 120.570 -0.147 0.000 2.934 175 I HA 0.636 4.806 4.170 0.001 0.000 0.306 175 I C -0.100 176.023 176.117 0.009 0.000 1.110 175 I CA -0.945 60.348 61.300 -0.013 0.000 1.019 175 I CB 1.995 40.064 38.000 0.116 0.000 1.227 175 I HN 0.294 nan 8.210 nan 0.000 0.434 176 T N 3.302 117.847 114.554 -0.014 0.000 2.832 176 T HA 0.596 4.946 4.350 0.001 0.000 0.296 176 T C 0.315 175.037 174.700 0.037 0.000 0.968 176 T CA -0.162 61.940 62.100 0.004 0.000 1.107 176 T CB 0.825 69.675 68.868 -0.030 0.000 0.916 176 T HN 0.876 nan 8.240 nan 0.000 0.517 177 A N 2.396 125.264 122.820 0.080 0.000 2.492 177 A HA 0.542 4.862 4.320 0.001 0.000 0.254 177 A C 1.501 179.121 177.584 0.060 0.000 1.091 177 A CA 0.238 52.343 52.037 0.112 0.000 0.768 177 A CB -0.735 18.348 19.000 0.138 0.000 1.028 177 A HN 1.511 nan 8.150 nan 0.000 0.498 178 G N 1.424 110.259 108.800 0.058 0.000 2.179 178 G HA2 -0.165 3.795 3.960 0.001 0.000 0.220 178 G HA3 -0.165 3.795 3.960 0.001 0.000 0.220 178 G C 0.059 174.943 174.900 -0.026 0.000 0.990 178 G CA 0.282 45.394 45.100 0.020 0.000 0.646 178 G HN 1.078 nan 8.290 nan 0.000 0.517 179 E N 0.915 121.069 120.200 -0.076 0.000 2.324 179 E HA 0.544 4.894 4.350 0.001 0.000 0.271 179 E C 1.336 177.790 176.600 -0.244 0.000 1.028 179 E CA -0.191 56.056 56.400 -0.254 0.000 0.890 179 E CB 0.529 29.923 29.700 -0.509 0.000 1.004 179 E HN 0.134 nan 8.360 nan 0.000 0.431 180 K N 2.843 123.128 120.400 -0.191 0.000 2.354 180 K HA 0.089 4.409 4.320 0.001 0.000 0.194 180 K C -0.384 176.166 176.600 -0.083 0.000 1.038 180 K CA 0.052 56.302 56.287 -0.062 0.000 1.052 180 K CB 0.482 32.967 32.500 -0.025 0.000 0.861 180 K HN 0.421 nan 8.250 nan 0.000 0.535 181 D N -0.037 120.208 120.400 -0.258 0.000 2.461 181 D HA 0.190 4.831 4.640 0.001 0.000 0.240 181 D C -0.588 175.513 176.300 -0.333 0.000 1.094 181 D CA -0.558 53.335 54.000 -0.179 0.000 0.868 181 D CB 0.171 40.894 40.800 -0.128 0.000 1.062 181 D HN -0.165 nan 8.370 nan 0.000 0.530 182 F N 1.416 121.342 119.950 -0.040 0.000 2.647 182 F HA 0.078 4.606 4.527 0.001 0.000 0.300 182 F C 2.314 178.102 175.800 -0.020 0.000 1.106 182 F CA -0.222 57.755 58.000 -0.038 0.000 1.313 182 F CB 0.220 39.181 39.000 -0.064 0.000 1.007 182 F HN 0.310 nan 8.300 nan 0.000 0.536 183 S N -0.044 115.712 115.700 0.093 0.000 2.419 183 S HA -0.214 4.256 4.470 0.001 0.000 0.233 183 S C 2.270 176.901 174.600 0.052 0.000 1.016 183 S CA 0.998 59.237 58.200 0.065 0.000 0.974 183 S CB -0.468 62.750 63.200 0.030 0.000 0.786 183 S HN 0.301 nan 8.310 nan 0.000 0.492 184 A N 1.496 124.336 122.820 0.033 0.000 1.929 184 A HA 0.220 4.540 4.320 0.001 0.000 0.216 184 A C 2.168 179.777 177.584 0.043 0.000 1.176 184 A CA 1.210 53.258 52.037 0.019 0.000 0.628 184 A CB -0.702 18.292 19.000 -0.010 0.000 0.816 184 A HN 0.486 nan 8.150 nan 0.000 0.444 185 L N -0.093 121.189 121.223 0.097 0.000 2.056 185 L HA -0.066 4.275 4.340 0.001 0.000 0.207 185 L C 2.041 178.999 176.870 0.146 0.000 1.078 185 L CA 1.528 56.455 54.840 0.144 0.000 0.749 185 L CB -0.366 41.838 42.059 0.242 0.000 0.901 185 L HN 0.305 nan 8.230 nan 0.000 0.433 186 I N 0.129 120.783 120.570 0.139 0.000 2.286 186 I HA -0.235 3.935 4.170 0.001 0.000 0.248 186 I C 2.648 178.819 176.117 0.090 0.000 1.115 186 I CA 1.408 62.781 61.300 0.121 0.000 1.392 186 I CB -1.880 36.182 38.000 0.104 0.000 1.065 186 I HN 0.355 nan 8.210 nan 0.000 0.418 187 A N 0.545 123.403 122.820 0.064 0.000 1.933 187 A HA -0.217 4.104 4.320 0.001 0.000 0.218 187 A C 2.548 180.150 177.584 0.030 0.000 1.175 187 A CA 1.494 53.555 52.037 0.039 0.000 0.628 187 A CB -0.621 18.391 19.000 0.022 0.000 0.814 187 A HN 0.328 nan 8.150 nan 0.000 0.444 188 R N -0.478 120.034 120.500 0.020 0.000 2.092 188 R HA 0.015 4.355 4.340 0.001 0.000 0.231 188 R C 1.829 178.167 176.300 0.064 0.000 1.119 188 R CA 1.136 57.221 56.100 -0.024 0.000 0.970 188 R CB -0.319 29.897 30.300 -0.140 0.000 0.864 188 R HN 0.535 nan 8.270 nan 0.000 0.440 189 L N 0.366 121.675 121.223 0.144 0.000 2.201 189 L HA -0.120 4.220 4.340 0.001 0.000 0.212 189 L C 2.556 179.492 176.870 0.110 0.000 1.105 189 L CA 1.192 56.139 54.840 0.179 0.000 0.775 189 L CB -0.263 41.889 42.059 0.156 0.000 0.913 189 L HN 0.156 nan 8.230 nan 0.000 0.440 190 K N 0.402 120.850 120.400 0.081 0.000 2.044 190 K HA -0.144 4.176 4.320 0.001 0.000 0.204 190 K C 2.171 178.801 176.600 0.051 0.000 1.049 190 K CA 1.157 57.480 56.287 0.060 0.000 0.945 190 K CB 0.158 32.688 32.500 0.050 0.000 0.724 190 K HN 0.072 nan 8.250 nan 0.000 0.440 191 K N 0.736 121.161 120.400 0.041 0.000 2.057 191 K HA -0.109 4.212 4.320 0.001 0.000 0.207 191 K C 1.500 178.124 176.600 0.040 0.000 1.049 191 K CA 1.449 57.753 56.287 0.029 0.000 0.931 191 K CB 0.152 32.657 32.500 0.008 0.000 0.714 191 K HN 0.168 nan 8.250 nan 0.000 0.440 192 E N 0.458 120.696 120.200 0.063 0.000 2.476 192 E HA -0.020 4.331 4.350 0.001 0.000 0.191 192 E C -0.285 176.378 176.600 0.105 0.000 1.064 192 E CA -0.102 56.354 56.400 0.094 0.000 0.866 192 E CB 0.097 29.886 29.700 0.149 0.000 0.952 192 E HN 0.245 nan 8.360 nan 0.000 0.492 193 N N 1.414 120.163 118.700 0.082 0.000 2.740 193 N HA -0.156 4.584 4.740 0.001 0.000 0.248 193 N C -0.681 174.868 175.510 0.065 0.000 1.062 193 N CA 0.396 53.484 53.050 0.064 0.000 0.704 193 N CB -0.770 37.747 38.487 0.051 0.000 0.968 193 N HN 0.151 nan 8.380 nan 0.000 0.547 194 I N 1.772 122.387 120.570 0.075 0.000 2.452 194 I HA 0.028 4.199 4.170 0.001 0.000 0.287 194 I C 1.683 177.798 176.117 -0.003 0.000 1.079 194 I CA 0.206 61.533 61.300 0.045 0.000 1.387 194 I CB 0.807 38.835 38.000 0.047 0.000 1.404 194 I HN 0.216 nan 8.210 nan 0.000 0.522 195 D N 5.290 125.698 120.400 0.013 0.000 2.369 195 D HA -0.000 4.640 4.640 0.001 0.000 0.211 195 D C -0.073 176.247 176.300 0.034 0.000 1.077 195 D CA 0.090 54.096 54.000 0.009 0.000 0.842 195 D CB 0.497 41.321 40.800 0.040 0.000 0.947 195 D HN 0.299 nan 8.370 nan 0.000 0.509 196 F N 0.916 120.771 119.950 -0.159 0.000 2.588 196 F HA 0.421 4.948 4.527 0.001 0.000 0.314 196 F C -1.846 173.815 175.800 -0.233 0.000 1.134 196 F CA -0.825 57.064 58.000 -0.185 0.000 0.961 196 F CB 2.097 41.047 39.000 -0.084 0.000 1.239 196 F HN -0.295 nan 8.300 nan 0.000 0.448 197 V N 6.265 125.611 119.914 -0.948 0.000 2.531 197 V HA 0.302 4.422 4.120 0.001 0.000 0.301 197 V C -1.432 174.314 176.094 -0.581 0.000 1.034 197 V CA -0.888 61.056 62.300 -0.593 0.000 0.865 197 V CB 1.763 33.233 31.823 -0.589 0.000 0.995 197 V HN 0.674 nan 8.190 nan 0.000 0.424 198 Y N 5.234 125.429 120.300 -0.175 0.000 2.328 198 Y HA 0.581 5.131 4.550 0.001 0.000 0.337 198 Y C -1.021 174.915 175.900 0.059 0.000 1.008 198 Y CA -0.657 57.444 58.100 0.002 0.000 1.129 198 Y CB 1.187 39.751 38.460 0.173 0.000 1.185 198 Y HN 0.662 nan 8.280 nan 0.000 0.476 199 Y N 5.504 125.483 120.300 -0.535 0.000 2.334 199 Y HA 0.577 5.127 4.550 0.001 0.000 0.336 199 Y C -0.043 175.565 175.900 -0.486 0.000 0.960 199 Y CA -1.388 56.504 58.100 -0.346 0.000 1.164 199 Y CB 1.185 39.503 38.460 -0.237 0.000 1.155 199 Y HN 0.798 nan 8.280 nan 0.000 0.478 200 G N 3.436 111.819 108.800 -0.695 0.000 2.356 200 G HA2 0.529 4.489 3.960 0.001 0.000 0.300 200 G HA3 0.529 4.489 3.960 0.001 0.000 0.300 200 G C -0.041 174.282 174.900 -0.961 0.000 1.107 200 G CA 0.321 45.054 45.100 -0.611 0.000 0.960 200 G HN 1.208 nan 8.290 nan 0.000 0.418 201 G N 1.284 109.606 108.800 -0.797 0.000 2.344 201 G HA2 0.362 4.323 3.960 0.001 0.000 0.282 201 G HA3 0.362 4.323 3.960 0.001 0.000 0.282 201 G C -1.626 173.139 174.900 -0.225 0.000 1.281 201 G CA -0.861 43.873 45.100 -0.610 0.000 0.877 201 G HN 0.429 nan 8.290 nan 0.000 0.494 202 Y N -0.567 119.884 120.300 0.253 0.000 2.596 202 Y HA 0.487 5.037 4.550 0.001 0.000 0.326 202 Y C 1.670 177.689 175.900 0.199 0.000 1.167 202 Y CA -0.183 58.068 58.100 0.252 0.000 1.246 202 Y CB 0.711 39.239 38.460 0.112 0.000 1.347 202 Y HN 0.724 nan 8.280 nan 0.000 0.515 203 Y N -1.164 119.375 120.300 0.399 0.000 2.274 203 Y HA 0.022 4.573 4.550 0.001 0.000 0.290 203 Y C -1.408 174.537 175.900 0.076 0.000 1.145 203 Y CA 0.583 58.775 58.100 0.153 0.000 1.203 203 Y CB -2.263 36.224 38.460 0.045 0.000 0.984 203 Y HN 0.349 nan 8.280 nan 0.000 0.533 204 P HA -0.116 nan 4.420 nan 0.000 0.215 204 P C 1.077 178.378 177.300 0.002 0.000 1.157 204 P CA 2.125 65.188 63.100 -0.063 0.000 0.868 204 P CB 0.129 31.740 31.700 -0.149 0.000 0.788 205 E N -1.391 118.823 120.200 0.022 0.000 2.076 205 E HA -0.105 4.245 4.350 0.001 0.000 0.190 205 E C 1.959 178.301 176.600 -0.430 0.000 0.979 205 E CA 0.872 57.245 56.400 -0.045 0.000 0.807 205 E CB -0.902 28.864 29.700 0.110 0.000 0.761 205 E HN 0.086 nan 8.360 nan 0.000 0.454 206 M N 0.194 119.583 119.600 -0.352 0.000 2.080 206 M HA -0.069 4.412 4.480 0.001 0.000 0.260 206 M C 2.014 178.067 176.300 -0.412 0.000 1.068 206 M CA 2.177 57.202 55.300 -0.459 0.000 1.109 206 M CB -0.729 31.779 32.600 -0.153 0.000 1.342 206 M HN 0.153 nan 8.290 nan 0.000 0.405 207 G N -0.730 107.936 108.800 -0.222 0.000 2.422 207 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 207 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 207 G C 1.433 176.210 174.900 -0.205 0.000 1.146 207 G CA 0.674 45.672 45.100 -0.171 0.000 0.769 207 G HN 0.525 nan 8.290 nan 0.000 0.547 208 Q N -0.457 119.221 119.800 -0.203 0.000 2.123 208 Q HA 0.057 4.397 4.340 0.001 0.000 0.199 208 Q C 2.423 178.228 176.000 -0.325 0.000 0.966 208 Q CA 0.849 56.568 55.803 -0.140 0.000 0.845 208 Q CB -0.316 28.475 28.738 0.088 0.000 0.907 208 Q HN 0.582 nan 8.270 nan 0.000 0.439 209 M N 0.110 119.278 119.600 -0.720 0.000 2.175 209 M HA -0.122 4.358 4.480 0.001 0.000 0.264 209 M C 1.863 177.778 176.300 -0.641 0.000 1.063 209 M CA 1.073 55.850 55.300 -0.872 0.000 1.119 209 M CB 0.095 31.986 32.600 -1.182 0.000 1.377 209 M HN 0.135 nan 8.290 nan 0.000 0.415 210 L N -0.591 120.242 121.223 -0.650 0.000 2.027 210 L HA -0.183 4.158 4.340 0.001 0.000 0.206 210 L C 2.709 179.390 176.870 -0.315 0.000 1.074 210 L CA 1.246 55.716 54.840 -0.617 0.000 0.745 210 L CB -0.674 41.085 42.059 -0.501 0.000 0.898 210 L HN 0.322 nan 8.230 nan 0.000 0.433 211 R N 0.083 120.452 120.500 -0.219 0.000 2.073 211 R HA -0.206 4.135 4.340 0.001 0.000 0.234 211 R C 2.283 178.535 176.300 -0.079 0.000 1.134 211 R CA 1.785 57.819 56.100 -0.112 0.000 0.952 211 R CB -0.149 30.108 30.300 -0.073 0.000 0.850 211 R HN 0.435 nan 8.270 nan 0.000 0.433 212 Q N -0.652 119.098 119.800 -0.083 0.000 2.224 212 Q HA -0.080 4.260 4.340 0.001 0.000 0.203 212 Q C 1.989 177.979 176.000 -0.016 0.000 0.970 212 Q CA 1.273 57.061 55.803 -0.025 0.000 0.865 212 Q CB 0.036 28.787 28.738 0.022 0.000 0.922 212 Q HN 0.419 nan 8.270 nan 0.000 0.445 213 A N 1.080 123.867 122.820 -0.054 0.000 1.897 213 A HA -0.127 4.194 4.320 0.001 0.000 0.215 213 A C 1.945 179.552 177.584 0.037 0.000 1.181 213 A CA 0.897 52.945 52.037 0.018 0.000 0.620 213 A CB -0.107 18.919 19.000 0.044 0.000 0.821 213 A HN 0.092 nan 8.150 nan 0.000 0.443 214 R N 0.805 121.308 120.500 0.005 0.000 2.189 214 R HA -0.061 4.280 4.340 0.001 0.000 0.218 214 R C 2.389 178.702 176.300 0.021 0.000 1.074 214 R CA 1.437 57.550 56.100 0.023 0.000 0.991 214 R CB -1.319 28.986 30.300 0.010 0.000 0.883 214 R HN 0.736 nan 8.270 nan 0.000 0.457 215 S N 0.498 116.205 115.700 0.012 0.000 2.383 215 S HA -0.096 4.375 4.470 0.001 0.000 0.227 215 S C 1.913 176.527 174.600 0.023 0.000 1.026 215 S CA 1.187 59.397 58.200 0.015 0.000 0.981 215 S CB -0.506 62.701 63.200 0.011 0.000 0.818 215 S HN 0.204 nan 8.310 nan 0.000 0.472 216 V N -2.204 117.728 119.914 0.029 0.000 3.647 216 V HA 0.674 4.794 4.120 0.001 0.000 0.279 216 V C 1.362 177.479 176.094 0.037 0.000 1.314 216 V CA 0.212 62.532 62.300 0.033 0.000 1.125 216 V CB -0.828 31.017 31.823 0.037 0.000 0.907 216 V HN 0.884 nan 8.190 nan 0.000 0.434 217 G N 0.501 109.325 108.800 0.041 0.000 2.131 217 G HA2 -0.206 3.755 3.960 0.001 0.000 0.223 217 G HA3 -0.206 3.755 3.960 0.001 0.000 0.223 217 G C -0.100 174.832 174.900 0.054 0.000 0.990 217 G CA 0.151 45.278 45.100 0.044 0.000 0.671 217 G HN 0.547 nan 8.290 nan 0.000 0.521 218 L N -0.503 120.761 121.223 0.069 0.000 2.490 218 L HA 0.264 4.604 4.340 0.001 0.000 0.274 218 L C 1.446 178.370 176.870 0.089 0.000 1.201 218 L CA 0.416 55.306 54.840 0.083 0.000 0.869 218 L CB 0.802 42.934 42.059 0.122 0.000 1.123 218 L HN 0.103 nan 8.230 nan 0.000 0.484 219 K N 0.705 121.147 120.400 0.069 0.000 2.399 219 K HA 0.121 4.441 4.320 0.001 0.000 0.204 219 K C -0.001 176.628 176.600 0.049 0.000 1.023 219 K CA -0.068 56.259 56.287 0.067 0.000 1.127 219 K CB 0.459 32.990 32.500 0.052 0.000 0.856 219 K HN 0.512 nan 8.250 nan 0.000 0.514 220 T N 1.791 116.355 114.554 0.016 0.000 2.902 220 T HA -0.037 4.313 4.350 0.001 0.000 0.301 220 T C 0.059 174.634 174.700 -0.208 0.000 1.012 220 T CA 0.108 62.114 62.100 -0.157 0.000 1.151 220 T CB 0.621 69.276 68.868 -0.356 0.000 0.946 220 T HN 0.079 nan 8.240 nan 0.000 0.542 221 Q N 2.599 122.276 119.800 -0.205 0.000 2.296 221 Q HA 0.392 4.732 4.340 0.001 0.000 0.262 221 Q C -1.434 174.237 176.000 -0.548 0.000 0.981 221 Q CA 0.118 55.839 55.803 -0.137 0.000 0.905 221 Q CB 0.126 28.923 28.738 0.098 0.000 1.186 221 Q HN 0.523 nan 8.270 nan 0.000 0.399 222 F N 3.211 123.004 119.950 -0.262 0.000 2.470 222 F HA 0.621 5.148 4.527 0.001 0.000 0.329 222 F C 0.151 175.764 175.800 -0.312 0.000 1.072 222 F CA -0.778 56.997 58.000 -0.375 0.000 0.989 222 F CB 1.740 40.593 39.000 -0.245 0.000 1.193 222 F HN 0.531 nan 8.300 nan 0.000 0.481 223 M N 1.201 120.701 119.600 -0.168 0.000 2.470 223 M HA 0.766 5.246 4.480 0.001 0.000 0.285 223 M C -1.171 174.975 176.300 -0.256 0.000 1.213 223 M CA -0.207 55.069 55.300 -0.039 0.000 0.901 223 M CB 2.543 35.302 32.600 0.265 0.000 1.718 223 M HN 0.719 nan 8.290 nan 0.000 0.469 224 G N 2.326 110.984 108.800 -0.236 0.000 2.649 224 G HA2 0.763 4.724 3.960 0.001 0.000 0.290 224 G HA3 0.763 4.724 3.960 0.001 0.000 0.290 224 G C -3.515 171.297 174.900 -0.147 0.000 1.426 224 G CA -0.962 43.872 45.100 -0.443 0.000 0.794 224 G HN 0.429 nan 8.290 nan 0.000 0.483 225 P HA 0.184 nan 4.420 nan 0.000 0.293 225 P C 0.566 177.971 177.300 0.175 0.000 1.304 225 P CA -0.244 62.898 63.100 0.070 0.000 0.767 225 P CB 1.260 32.950 31.700 -0.017 0.000 1.247 226 E N 0.170 120.525 120.200 0.259 0.000 2.209 226 E HA -0.140 4.211 4.350 0.001 0.000 0.196 226 E C 1.760 178.572 176.600 0.354 0.000 0.993 226 E CA 2.038 58.632 56.400 0.323 0.000 0.819 226 E CB -1.516 28.429 29.700 0.407 0.000 0.745 226 E HN 0.608 nan 8.360 nan 0.000 0.477 227 G N 1.529 110.550 108.800 0.369 0.000 2.509 227 G HA2 -0.147 3.813 3.960 0.001 0.000 0.218 227 G HA3 -0.147 3.813 3.960 0.001 0.000 0.218 227 G C 1.635 177.038 174.900 0.838 0.000 1.124 227 G CA 1.130 46.536 45.100 0.509 0.000 0.776 227 G HN 0.354 nan 8.290 nan 0.000 0.547 228 V N -2.067 118.133 119.914 0.478 0.000 3.354 228 V HA 0.398 4.518 4.120 0.001 0.000 0.258 228 V C 1.626 177.736 176.094 0.028 0.000 1.159 228 V CA 0.626 63.105 62.300 0.298 0.000 1.125 228 V CB -0.268 31.610 31.823 0.091 0.000 0.774 228 V HN 0.163 nan 8.190 nan 0.000 0.464 229 G N 2.808 111.633 108.800 0.042 0.000 2.916 229 G HA2 0.268 4.229 3.960 0.001 0.000 0.280 229 G HA3 0.268 4.229 3.960 0.001 0.000 0.280 229 G C -0.168 174.745 174.900 0.022 0.000 0.758 229 G CA -0.144 44.752 45.100 -0.339 0.000 1.993 229 G HN 0.510 nan 8.290 nan 0.000 0.564 230 N N 0.605 119.184 118.700 -0.202 0.000 2.357 230 N HA 0.404 5.145 4.740 0.001 0.000 0.284 230 N C 1.159 176.583 175.510 -0.142 0.000 1.236 230 N CA -0.205 52.637 53.050 -0.346 0.000 0.774 230 N CB 2.039 39.926 38.487 -1.000 0.000 1.534 230 N HN 0.062 nan 8.380 nan 0.000 0.478 231 A N 1.130 123.847 122.820 -0.171 0.000 1.972 231 A HA -0.083 4.237 4.320 0.001 0.000 0.219 231 A C 1.886 179.400 177.584 -0.117 0.000 1.169 231 A CA 1.707 53.711 52.037 -0.055 0.000 0.635 231 A CB -0.463 18.487 19.000 -0.083 0.000 0.810 231 A HN 0.653 nan 8.150 nan 0.000 0.446 232 S N -0.637 114.862 115.700 -0.335 0.000 2.442 232 S HA -0.111 4.360 4.470 0.001 0.000 0.236 232 S C 1.757 176.296 174.600 -0.101 0.000 1.007 232 S CA 1.210 59.255 58.200 -0.258 0.000 0.965 232 S CB -0.354 62.574 63.200 -0.455 0.000 0.773 232 S HN 0.539 nan 8.310 nan 0.000 0.504 233 L N 2.355 123.511 121.223 -0.112 0.000 2.017 233 L HA -0.109 4.232 4.340 0.001 0.000 0.208 233 L C 2.351 179.235 176.870 0.023 0.000 1.073 233 L CA 2.167 56.982 54.840 -0.041 0.000 0.745 233 L CB -0.811 41.132 42.059 -0.194 0.000 0.894 233 L HN 0.381 nan 8.230 nan 0.000 0.432 234 S N -1.629 114.148 115.700 0.129 0.000 2.453 234 S HA -0.101 4.370 4.470 0.001 0.000 0.231 234 S C 1.648 176.292 174.600 0.075 0.000 1.005 234 S CA 1.075 59.367 58.200 0.153 0.000 0.949 234 S CB -1.052 62.298 63.200 0.250 0.000 0.774 234 S HN 0.643 nan 8.310 nan 0.000 0.510 235 N N 1.499 120.228 118.700 0.047 0.000 2.171 235 N HA 0.138 4.878 4.740 0.001 0.000 0.184 235 N C 1.622 177.145 175.510 0.022 0.000 1.021 235 N CA 1.453 54.518 53.050 0.026 0.000 0.854 235 N CB -0.306 38.188 38.487 0.011 0.000 0.994 235 N HN 0.371 nan 8.380 nan 0.000 0.426 236 I N 0.629 121.213 120.570 0.023 0.000 2.353 236 I HA -0.127 4.043 4.170 0.001 0.000 0.248 236 I C 2.252 178.365 176.117 -0.007 0.000 1.119 236 I CA 0.692 62.002 61.300 0.017 0.000 1.417 236 I CB -0.117 37.905 38.000 0.037 0.000 1.078 236 I HN 0.158 nan 8.210 nan 0.000 0.421 237 A N 0.105 122.915 122.820 -0.017 0.000 1.984 237 A HA 0.380 4.700 4.320 0.001 0.000 0.214 237 A C 1.674 179.247 177.584 -0.017 0.000 1.173 237 A CA 0.926 52.935 52.037 -0.046 0.000 0.673 237 A CB -0.637 18.319 19.000 -0.073 0.000 0.830 237 A HN 0.484 nan 8.150 nan 0.000 0.453 238 G N -0.058 108.750 108.800 0.013 0.000 2.527 238 G HA2 -0.360 3.600 3.960 0.001 0.000 0.268 238 G HA3 -0.360 3.600 3.960 0.001 0.000 0.268 238 G C 0.335 175.258 174.900 0.038 0.000 1.175 238 G CA 0.525 45.640 45.100 0.024 0.000 0.962 238 G HN 0.257 nan 8.290 nan 0.000 0.560 239 D N 1.110 121.530 120.400 0.032 0.000 2.263 239 D HA 0.230 4.870 4.640 0.001 0.000 0.208 239 D C 2.562 178.889 176.300 0.045 0.000 0.971 239 D CA 1.829 55.855 54.000 0.044 0.000 0.867 239 D CB -0.524 40.297 40.800 0.035 0.000 0.929 239 D HN 0.875 nan 8.370 nan 0.000 0.492 240 A N 0.444 123.274 122.820 0.017 0.000 2.168 240 A HA 0.131 4.452 4.320 0.001 0.000 0.215 240 A C 2.166 179.746 177.584 -0.007 0.000 1.152 240 A CA 1.269 53.301 52.037 -0.009 0.000 0.716 240 A CB -0.331 18.629 19.000 -0.067 0.000 0.794 240 A HN 0.207 nan 8.150 nan 0.000 0.465 241 A N -0.301 122.542 122.820 0.038 0.000 2.119 241 A HA 0.104 4.425 4.320 0.001 0.000 0.217 241 A C 1.028 178.713 177.584 0.168 0.000 1.153 241 A CA 0.739 52.833 52.037 0.094 0.000 0.692 241 A CB -0.240 18.875 19.000 0.191 0.000 0.799 241 A HN 0.440 nan 8.150 nan 0.000 0.458 242 E N -0.131 120.157 120.200 0.147 0.000 2.493 242 E HA 0.342 4.692 4.350 0.001 0.000 0.255 242 E C 1.142 177.829 176.600 0.145 0.000 0.999 242 E CA 1.009 57.508 56.400 0.164 0.000 0.934 242 E CB -0.296 29.492 29.700 0.147 0.000 0.940 242 E HN 0.776 nan 8.360 nan 0.000 0.473 243 G N 4.046 112.931 108.800 0.141 0.000 2.195 243 G HA2 -0.318 3.642 3.960 0.001 0.000 0.246 243 G HA3 -0.318 3.642 3.960 0.001 0.000 0.246 243 G C 0.422 175.413 174.900 0.151 0.000 0.984 243 G CA 0.157 45.340 45.100 0.139 0.000 0.633 243 G HN 0.588 nan 8.290 nan 0.000 0.525 244 M N 1.510 121.202 119.600 0.154 0.000 2.252 244 M HA 0.480 4.961 4.480 0.001 0.000 0.348 244 M C 0.275 176.671 176.300 0.160 0.000 1.334 244 M CA 0.269 55.649 55.300 0.135 0.000 1.071 244 M CB 0.208 32.838 32.600 0.050 0.000 1.763 244 M HN 0.213 nan 8.290 nan 0.000 0.452 245 L N 5.143 126.455 121.223 0.147 0.000 2.357 245 L HA 0.714 5.055 4.340 0.001 0.000 0.273 245 L C -0.483 176.467 176.870 0.133 0.000 1.080 245 L CA -0.647 54.288 54.840 0.159 0.000 0.803 245 L CB 1.718 43.897 42.059 0.199 0.000 1.174 245 L HN 0.557 nan 8.230 nan 0.000 0.443 246 V N 0.961 120.980 119.914 0.174 0.000 2.891 246 V HA 0.432 4.552 4.120 0.001 0.000 0.304 246 V C -0.494 175.768 176.094 0.279 0.000 1.171 246 V CA -0.387 62.022 62.300 0.182 0.000 0.943 246 V CB 2.726 34.618 31.823 0.116 0.000 1.037 246 V HN 0.859 nan 8.190 nan 0.000 0.427 247 T N 5.739 120.449 114.554 0.260 0.000 2.806 247 T HA 0.753 5.103 4.350 0.001 0.000 0.290 247 T C -0.397 174.589 174.700 0.476 0.000 0.966 247 T CA -0.626 61.678 62.100 0.340 0.000 1.060 247 T CB 1.040 70.031 68.868 0.205 0.000 0.927 247 T HN 0.581 nan 8.240 nan 0.000 0.485 248 M N 2.370 122.345 119.600 0.625 0.000 2.593 248 M HA 0.475 4.955 4.480 0.001 0.000 0.290 248 M C -2.816 173.714 176.300 0.384 0.000 1.244 248 M CA -2.511 53.080 55.300 0.485 0.000 0.857 248 M CB 1.847 34.509 32.600 0.103 0.000 1.738 248 M HN 0.325 nan 8.290 nan 0.000 0.461 249 P HA 0.111 nan 4.420 nan 0.000 0.271 249 P C -0.603 176.529 177.300 -0.280 0.000 1.244 249 P CA -0.328 62.631 63.100 -0.235 0.000 0.793 249 P CB 0.497 32.122 31.700 -0.126 0.000 0.984 250 K N 1.219 121.302 120.400 -0.529 0.000 2.440 250 K HA -0.031 4.290 4.320 0.001 0.000 0.270 250 K C 0.196 176.289 176.600 -0.845 0.000 0.980 250 K CA 0.140 56.083 56.287 -0.572 0.000 0.953 250 K CB 0.229 32.342 32.500 -0.644 0.000 0.925 250 K HN 0.283 nan 8.250 nan 0.000 0.497 251 R N 3.764 123.962 120.500 -0.504 0.000 2.419 251 R HA 0.034 4.375 4.340 0.001 0.000 0.305 251 R C -0.013 175.986 176.300 -0.502 0.000 1.242 251 R CA 0.001 55.842 56.100 -0.432 0.000 1.105 251 R CB 0.080 30.248 30.300 -0.220 0.000 1.116 251 R HN 0.653 nan 8.270 nan 0.000 0.523 252 Y N 0.556 120.601 120.300 -0.425 0.000 2.439 252 Y HA -0.173 4.378 4.550 0.001 0.000 0.292 252 Y C 2.042 177.341 175.900 -1.002 0.000 1.130 252 Y CA 0.736 58.422 58.100 -0.689 0.000 1.254 252 Y CB -0.034 37.946 38.460 -0.801 0.000 1.000 252 Y HN 0.545 nan 8.280 nan 0.000 0.554 253 D N 0.074 120.016 120.400 -0.762 0.000 2.348 253 D HA -0.155 4.485 4.640 0.001 0.000 0.216 253 D C 1.174 177.320 176.300 -0.257 0.000 0.970 253 D CA 0.793 54.491 54.000 -0.504 0.000 0.889 253 D CB -0.227 40.591 40.800 0.029 0.000 0.912 253 D HN 0.429 nan 8.370 nan 0.000 0.524 254 Q N -0.135 119.521 119.800 -0.240 0.000 2.408 254 Q HA 0.013 4.354 4.340 0.001 0.000 0.205 254 Q C -0.007 175.901 176.000 -0.154 0.000 0.919 254 Q CA -0.164 55.547 55.803 -0.153 0.000 0.932 254 Q CB 0.373 29.038 28.738 -0.121 0.000 1.058 254 Q HN 0.136 nan 8.270 nan 0.000 0.517 255 D N 1.402 121.677 120.400 -0.208 0.000 2.412 255 D HA -0.020 4.620 4.640 0.001 0.000 0.257 255 D C -1.731 174.490 176.300 -0.133 0.000 1.217 255 D CA -1.627 52.274 54.000 -0.166 0.000 0.897 255 D CB 1.203 41.890 40.800 -0.188 0.000 1.132 255 D HN -0.075 nan 8.370 nan 0.000 0.493 256 P HA -0.180 nan 4.420 nan 0.000 0.217 256 P C 0.885 178.152 177.300 -0.055 0.000 1.148 256 P CA 1.650 64.713 63.100 -0.061 0.000 0.834 256 P CB 0.150 31.822 31.700 -0.046 0.000 0.783 257 A N -0.480 122.303 122.820 -0.062 0.000 1.969 257 A HA -0.159 4.162 4.320 0.001 0.000 0.218 257 A C 1.872 179.427 177.584 -0.049 0.000 1.169 257 A CA 1.470 53.479 52.037 -0.046 0.000 0.635 257 A CB -1.085 17.889 19.000 -0.043 0.000 0.810 257 A HN 0.155 nan 8.150 nan 0.000 0.445 258 N N -0.561 118.079 118.700 -0.098 0.000 2.383 258 N HA -0.008 4.733 4.740 0.001 0.000 0.192 258 N C 1.336 176.841 175.510 -0.009 0.000 1.141 258 N CA 0.462 53.455 53.050 -0.095 0.000 0.851 258 N CB 0.200 38.474 38.487 -0.356 0.000 0.976 258 N HN 0.563 nan 8.380 nan 0.000 0.465 259 Q N 0.483 120.276 119.800 -0.012 0.000 2.291 259 Q HA 0.028 4.369 4.340 0.001 0.000 0.205 259 Q C 1.874 177.906 176.000 0.052 0.000 0.970 259 Q CA 1.253 57.068 55.803 0.020 0.000 0.876 259 Q CB -0.397 28.342 28.738 0.001 0.000 0.935 259 Q HN 0.390 nan 8.270 nan 0.000 0.455 260 G N -0.161 108.669 108.800 0.050 0.000 2.403 260 G HA2 -0.173 3.787 3.960 0.001 0.000 0.216 260 G HA3 -0.173 3.787 3.960 0.001 0.000 0.216 260 G C 1.297 176.243 174.900 0.077 0.000 1.154 260 G CA 0.674 45.808 45.100 0.056 0.000 0.784 260 G HN 0.393 nan 8.290 nan 0.000 0.538 261 I N 0.387 121.018 120.570 0.102 0.000 2.439 261 I HA -0.078 4.092 4.170 0.001 0.000 0.251 261 I C 2.649 178.851 176.117 0.141 0.000 1.139 261 I CA 0.144 61.504 61.300 0.100 0.000 1.438 261 I CB -0.025 38.006 38.000 0.050 0.000 1.085 261 I HN -0.009 nan 8.210 nan 0.000 0.427 262 V N 0.810 120.870 119.914 0.243 0.000 2.343 262 V HA -0.292 3.828 4.120 0.001 0.000 0.247 262 V C 2.026 178.188 176.094 0.112 0.000 1.051 262 V CA 1.957 64.393 62.300 0.226 0.000 1.036 262 V CB -0.597 31.347 31.823 0.201 0.000 0.654 262 V HN 0.412 nan 8.190 nan 0.000 0.451 263 D N 0.207 120.657 120.400 0.083 0.000 2.144 263 D HA -0.079 4.561 4.640 0.001 0.000 0.200 263 D C 2.219 178.547 176.300 0.046 0.000 0.978 263 D CA 1.518 55.551 54.000 0.055 0.000 0.833 263 D CB -0.190 40.637 40.800 0.045 0.000 0.961 263 D HN 0.450 nan 8.370 nan 0.000 0.470 264 A N 0.738 123.588 122.820 0.050 0.000 1.898 264 A HA -0.097 4.224 4.320 0.001 0.000 0.216 264 A C 2.388 179.989 177.584 0.029 0.000 1.181 264 A CA 0.819 52.881 52.037 0.041 0.000 0.620 264 A CB -0.744 18.287 19.000 0.051 0.000 0.819 264 A HN 0.172 nan 8.150 nan 0.000 0.442 265 L N -0.727 120.508 121.223 0.020 0.000 2.056 265 L HA -0.167 4.173 4.340 0.001 0.000 0.207 265 L C 2.546 179.426 176.870 0.016 0.000 1.078 265 L CA 1.544 56.385 54.840 0.003 0.000 0.749 265 L CB -0.360 41.680 42.059 -0.033 0.000 0.901 265 L HN 0.319 nan 8.230 nan 0.000 0.433 266 K N -0.170 120.248 120.400 0.029 0.000 2.209 266 K HA -0.131 4.189 4.320 0.001 0.000 0.204 266 K C 2.103 178.716 176.600 0.020 0.000 1.048 266 K CA 1.183 57.486 56.287 0.027 0.000 0.940 266 K CB -0.119 32.402 32.500 0.035 0.000 0.729 266 K HN 0.309 nan 8.250 nan 0.000 0.451 267 A N 1.281 124.114 122.820 0.021 0.000 1.970 267 A HA -0.102 4.218 4.320 0.001 0.000 0.216 267 A C 1.157 178.749 177.584 0.014 0.000 1.170 267 A CA 1.244 53.292 52.037 0.017 0.000 0.645 267 A CB 0.037 19.049 19.000 0.020 0.000 0.816 267 A HN 0.139 nan 8.150 nan 0.000 0.447 268 D N 0.250 120.658 120.400 0.013 0.000 2.319 268 D HA 0.077 4.718 4.640 0.001 0.000 0.230 268 D C -0.355 175.949 176.300 0.008 0.000 1.094 268 D CA 0.169 54.175 54.000 0.010 0.000 0.856 268 D CB -0.029 40.778 40.800 0.011 0.000 0.915 268 D HN 0.310 nan 8.370 nan 0.000 0.517 269 K N 0.551 120.956 120.400 0.009 0.000 3.393 269 K HA -0.210 4.111 4.320 0.001 0.000 0.272 269 K C -0.313 176.290 176.600 0.006 0.000 1.004 269 K CA 0.668 56.959 56.287 0.007 0.000 0.764 269 K CB -1.410 31.093 32.500 0.005 0.000 1.373 269 K HN 0.252 nan 8.250 nan 0.000 0.458 270 K N 0.665 121.070 120.400 0.008 0.000 2.371 270 K HA 0.197 4.517 4.320 0.001 0.000 0.251 270 K C -0.763 175.843 176.600 0.010 0.000 0.934 270 K CA -0.967 55.323 56.287 0.005 0.000 0.798 270 K CB 1.593 34.094 32.500 0.001 0.000 1.204 270 K HN 0.037 nan 8.250 nan 0.000 0.427 271 D N 3.451 123.858 120.400 0.012 0.000 2.346 271 D HA 0.049 4.689 4.640 0.001 0.000 0.260 271 D C -1.539 174.784 176.300 0.039 0.000 1.252 271 D CA -1.655 52.360 54.000 0.026 0.000 0.895 271 D CB 0.983 41.794 40.800 0.018 0.000 1.097 271 D HN 0.211 nan 8.370 nan 0.000 0.489 272 P HA 0.015 nan 4.420 nan 0.000 0.257 272 P C 0.727 178.220 177.300 0.321 0.000 1.281 272 P CA 0.122 63.304 63.100 0.136 0.000 0.826 272 P CB 0.236 32.058 31.700 0.204 0.000 1.237 273 S N -1.271 114.562 115.700 0.222 0.000 2.478 273 S HA 0.134 4.604 4.470 0.001 0.000 0.222 273 S C 1.327 176.089 174.600 0.270 0.000 1.008 273 S CA 0.071 58.408 58.200 0.229 0.000 0.928 273 S CB -1.081 62.180 63.200 0.102 0.000 0.781 273 S HN 0.168 nan 8.310 nan 0.000 0.518 274 G N 2.893 111.845 108.800 0.253 0.000 2.442 274 G HA2 0.419 4.380 3.960 0.001 0.000 0.249 274 G HA3 0.419 4.380 3.960 0.001 0.000 0.249 274 G C -1.235 173.897 174.900 0.386 0.000 1.263 274 G CA -1.173 44.101 45.100 0.290 0.000 0.846 274 G HN 0.226 nan 8.290 nan 0.000 0.555 275 P HA -0.132 nan 4.420 nan 0.000 0.218 275 P C 0.622 178.032 177.300 0.185 0.000 1.149 275 P CA 1.138 64.400 63.100 0.270 0.000 0.817 275 P CB 0.163 31.846 31.700 -0.027 0.000 0.785 276 Y N -0.838 119.678 120.300 0.360 0.000 2.529 276 Y HA 0.008 4.558 4.550 0.001 0.000 0.290 276 Y C 2.406 178.383 175.900 0.128 0.000 1.177 276 Y CA 0.018 58.258 58.100 0.233 0.000 1.305 276 Y CB -0.996 37.584 38.460 0.199 0.000 1.047 276 Y HN -0.247 nan 8.280 nan 0.000 0.522 277 V N -1.681 118.318 119.914 0.142 0.000 2.358 277 V HA -0.277 3.843 4.120 0.001 0.000 0.246 277 V C 1.601 177.548 176.094 -0.245 0.000 1.047 277 V CA 1.848 64.050 62.300 -0.164 0.000 1.035 277 V CB -0.550 30.992 31.823 -0.469 0.000 0.658 277 V HN 0.505 nan 8.190 nan 0.000 0.452 278 W N -0.622 120.749 121.300 0.119 0.000 2.494 278 W HA 0.176 4.836 4.660 0.001 0.000 0.286 278 W C 2.209 178.719 176.519 -0.016 0.000 1.218 278 W CA 0.114 57.461 57.345 0.004 0.000 1.313 278 W CB -0.422 28.984 29.460 -0.089 0.000 1.105 278 W HN 0.105 nan 8.180 nan 0.000 0.561 279 I N 0.151 120.859 120.570 0.230 0.000 2.394 279 I HA -0.241 3.930 4.170 0.001 0.000 0.251 279 I C 2.117 178.362 176.117 0.213 0.000 1.136 279 I CA 1.330 62.750 61.300 0.201 0.000 1.425 279 I CB -0.740 37.433 38.000 0.288 0.000 1.079 279 I HN -0.079 nan 8.210 nan 0.000 0.425 280 T N -0.428 114.250 114.554 0.206 0.000 2.857 280 T HA -0.190 4.161 4.350 0.001 0.000 0.266 280 T C 1.775 176.541 174.700 0.110 0.000 1.048 280 T CA 1.034 63.206 62.100 0.120 0.000 1.139 280 T CB -0.349 68.552 68.868 0.056 0.000 0.874 280 T HN 0.293 nan 8.240 nan 0.000 0.455 281 Y N 2.036 122.344 120.300 0.013 0.000 2.207 281 Y HA -0.064 4.486 4.550 0.001 0.000 0.287 281 Y C 2.491 178.419 175.900 0.046 0.000 1.156 281 Y CA 0.967 59.074 58.100 0.011 0.000 1.182 281 Y CB -0.482 37.981 38.460 0.005 0.000 0.979 281 Y HN 0.196 nan 8.280 nan 0.000 0.521 282 A N -0.348 122.643 122.820 0.284 0.000 2.014 282 A HA 0.033 4.354 4.320 0.001 0.000 0.218 282 A C 2.311 179.993 177.584 0.163 0.000 1.163 282 A CA 1.269 53.434 52.037 0.213 0.000 0.652 282 A CB -1.144 17.950 19.000 0.157 0.000 0.808 282 A HN 0.515 nan 8.150 nan 0.000 0.449 283 A N -0.561 122.336 122.820 0.128 0.000 1.968 283 A HA 0.101 4.422 4.320 0.001 0.000 0.217 283 A C 2.122 179.717 177.584 0.017 0.000 1.169 283 A CA 1.548 53.640 52.037 0.092 0.000 0.638 283 A CB -0.573 18.468 19.000 0.069 0.000 0.812 283 A HN 0.321 nan 8.150 nan 0.000 0.446 284 V N -0.282 119.614 119.914 -0.030 0.000 2.379 284 V HA -0.252 3.868 4.120 0.001 0.000 0.245 284 V C 2.537 178.583 176.094 -0.079 0.000 1.044 284 V CA 1.959 64.206 62.300 -0.089 0.000 1.036 284 V CB -0.851 30.871 31.823 -0.168 0.000 0.664 284 V HN 0.600 nan 8.190 nan 0.000 0.453 285 Q N -0.055 119.716 119.800 -0.049 0.000 2.181 285 Q HA -0.176 4.164 4.340 0.001 0.000 0.205 285 Q C 2.447 178.470 176.000 0.038 0.000 0.980 285 Q CA 1.919 57.725 55.803 0.005 0.000 0.862 285 Q CB -0.147 28.648 28.738 0.096 0.000 0.905 285 Q HN 0.633 nan 8.270 nan 0.000 0.429 286 S N 0.636 116.377 115.700 0.068 0.000 2.395 286 S HA -0.091 4.379 4.470 0.001 0.000 0.225 286 S C 1.739 176.306 174.600 -0.056 0.000 1.027 286 S CA 0.517 58.764 58.200 0.078 0.000 0.965 286 S CB -0.136 63.172 63.200 0.179 0.000 0.812 286 S HN 0.246 nan 8.310 nan 0.000 0.482 287 L N 2.322 123.489 121.223 -0.093 0.000 2.046 287 L HA 0.060 4.400 4.340 0.001 0.000 0.208 287 L C 2.277 179.045 176.870 -0.169 0.000 1.077 287 L CA 1.908 56.647 54.840 -0.168 0.000 0.747 287 L CB -1.046 40.910 42.059 -0.172 0.000 0.896 287 L HN 0.248 nan 8.230 nan 0.000 0.432 288 A N -2.048 120.703 122.820 -0.115 0.000 2.014 288 A HA -0.107 4.213 4.320 0.001 0.000 0.218 288 A C 2.214 179.757 177.584 -0.067 0.000 1.163 288 A CA 1.797 53.776 52.037 -0.096 0.000 0.652 288 A CB -0.940 18.017 19.000 -0.072 0.000 0.808 288 A HN 0.503 nan 8.150 nan 0.000 0.449 289 T N 0.010 114.538 114.554 -0.043 0.000 2.812 289 T HA 0.053 4.403 4.350 0.001 0.000 0.264 289 T C 2.240 176.917 174.700 -0.038 0.000 1.042 289 T CA 1.355 63.446 62.100 -0.016 0.000 1.140 289 T CB -0.309 68.578 68.868 0.031 0.000 0.870 289 T HN 0.555 nan 8.240 nan 0.000 0.445 290 A N 0.975 123.750 122.820 -0.074 0.000 1.969 290 A HA 0.078 4.398 4.320 0.001 0.000 0.218 290 A C 2.205 179.727 177.584 -0.103 0.000 1.169 290 A CA 1.066 53.045 52.037 -0.096 0.000 0.635 290 A CB -0.698 18.214 19.000 -0.146 0.000 0.810 290 A HN 0.472 nan 8.150 nan 0.000 0.445 291 L N -1.010 120.136 121.223 -0.128 0.000 2.156 291 L HA -0.118 4.222 4.340 0.001 0.000 0.208 291 L C 2.521 179.348 176.870 -0.071 0.000 1.095 291 L CA 1.103 55.869 54.840 -0.123 0.000 0.770 291 L CB -0.376 41.586 42.059 -0.162 0.000 0.914 291 L HN 0.449 nan 8.230 nan 0.000 0.439 292 E N 0.340 120.507 120.200 -0.055 0.000 2.015 292 E HA -0.214 4.137 4.350 0.001 0.000 0.191 292 E C 2.262 178.848 176.600 -0.023 0.000 0.991 292 E CA 1.272 57.653 56.400 -0.032 0.000 0.802 292 E CB 0.001 29.688 29.700 -0.021 0.000 0.759 292 E HN 0.449 nan 8.360 nan 0.000 0.447 293 R N 0.593 121.081 120.500 -0.021 0.000 2.200 293 R HA -0.005 4.335 4.340 0.001 0.000 0.208 293 R C 2.096 178.387 176.300 -0.016 0.000 1.033 293 R CA 1.639 57.732 56.100 -0.013 0.000 1.000 293 R CB -0.351 29.947 30.300 -0.005 0.000 0.906 293 R HN 0.141 nan 8.270 nan 0.000 0.462 294 T N -3.344 111.195 114.554 -0.026 0.000 3.010 294 T HA 0.207 4.558 4.350 0.001 0.000 0.252 294 T C 1.661 176.347 174.700 -0.022 0.000 1.047 294 T CA 0.674 62.759 62.100 -0.025 0.000 1.140 294 T CB -0.012 68.834 68.868 -0.036 0.000 0.885 294 T HN 0.431 nan 8.240 nan 0.000 0.464 295 G N 0.963 109.747 108.800 -0.027 0.000 2.168 295 G HA2 -0.268 3.693 3.960 0.001 0.000 0.263 295 G HA3 -0.268 3.693 3.960 0.001 0.000 0.263 295 G C 0.226 175.117 174.900 -0.016 0.000 0.977 295 G CA 0.511 45.599 45.100 -0.020 0.000 0.659 295 G HN 0.923 nan 8.290 nan 0.000 0.533 296 S N 0.497 116.184 115.700 -0.022 0.000 2.601 296 S HA 0.482 4.952 4.470 0.001 0.000 0.271 296 S C 1.054 175.655 174.600 0.002 0.000 1.305 296 S CA 0.315 58.510 58.200 -0.009 0.000 1.022 296 S CB 0.788 63.979 63.200 -0.015 0.000 0.940 296 S HN 0.471 nan 8.310 nan 0.000 0.525 297 D N 2.230 122.655 120.400 0.042 0.000 2.462 297 D HA 0.093 4.733 4.640 0.001 0.000 0.221 297 D C -0.529 175.867 176.300 0.160 0.000 1.173 297 D CA -0.161 53.910 54.000 0.118 0.000 0.831 297 D CB 0.223 41.091 40.800 0.112 0.000 1.001 297 D HN 0.488 nan 8.370 nan 0.000 0.499 298 E N 1.606 121.860 120.200 0.091 0.000 2.200 298 E HA 0.171 4.521 4.350 0.001 0.000 0.283 298 E C -1.778 174.877 176.600 0.091 0.000 1.015 298 E CA -1.843 54.603 56.400 0.077 0.000 0.819 298 E CB 2.082 31.798 29.700 0.027 0.000 1.081 298 E HN -0.055 nan 8.360 nan 0.000 0.397 299 P HA -0.220 nan 4.420 nan 0.000 0.215 299 P C 1.373 178.640 177.300 -0.055 0.000 1.163 299 P CA 0.836 64.004 63.100 0.113 0.000 0.894 299 P CB 0.200 31.977 31.700 0.128 0.000 0.791 300 L N -0.896 120.244 121.223 -0.137 0.000 2.201 300 L HA 0.015 4.356 4.340 0.001 0.000 0.212 300 L C 2.122 178.897 176.870 -0.158 0.000 1.105 300 L CA 1.703 56.377 54.840 -0.277 0.000 0.775 300 L CB -1.509 40.387 42.059 -0.271 0.000 0.913 300 L HN -0.130 nan 8.230 nan 0.000 0.440 301 A N -0.913 121.853 122.820 -0.090 0.000 1.968 301 A HA -0.067 4.254 4.320 0.001 0.000 0.217 301 A C 2.183 179.717 177.584 -0.084 0.000 1.169 301 A CA 1.503 53.499 52.037 -0.069 0.000 0.638 301 A CB -0.598 18.378 19.000 -0.040 0.000 0.812 301 A HN 0.474 nan 8.150 nan 0.000 0.446 302 L N -0.811 120.353 121.223 -0.099 0.000 2.131 302 L HA -0.092 4.249 4.340 0.001 0.000 0.206 302 L C 2.442 179.212 176.870 -0.166 0.000 1.087 302 L CA 0.674 55.435 54.840 -0.132 0.000 0.767 302 L CB -0.401 41.561 42.059 -0.160 0.000 0.917 302 L HN 0.208 nan 8.230 nan 0.000 0.441 303 V N -0.068 119.741 119.914 -0.175 0.000 2.343 303 V HA -0.290 3.830 4.120 0.001 0.000 0.247 303 V C 2.558 178.551 176.094 -0.168 0.000 1.051 303 V CA 1.680 63.856 62.300 -0.207 0.000 1.036 303 V CB -0.535 31.171 31.823 -0.195 0.000 0.654 303 V HN 0.410 nan 8.190 nan 0.000 0.451 304 K N 0.069 120.395 120.400 -0.123 0.000 2.148 304 K HA -0.250 4.071 4.320 0.001 0.000 0.204 304 K C 1.873 178.439 176.600 -0.056 0.000 1.050 304 K CA 1.965 58.207 56.287 -0.076 0.000 0.942 304 K CB -0.179 32.285 32.500 -0.061 0.000 0.724 304 K HN 0.619 nan 8.250 nan 0.000 0.446 305 D N 0.086 120.443 120.400 -0.072 0.000 2.194 305 D HA -0.088 4.553 4.640 0.001 0.000 0.204 305 D C 1.943 178.221 176.300 -0.037 0.000 0.964 305 D CA 0.587 54.559 54.000 -0.047 0.000 0.846 305 D CB 0.165 40.932 40.800 -0.054 0.000 0.962 305 D HN 0.151 nan 8.370 nan 0.000 0.490 306 L N -0.026 121.134 121.223 -0.105 0.000 2.109 306 L HA -0.020 4.320 4.340 0.001 0.000 0.207 306 L C 2.427 179.345 176.870 0.081 0.000 1.086 306 L CA 0.891 55.662 54.840 -0.114 0.000 0.760 306 L CB -0.236 41.504 42.059 -0.533 0.000 0.910 306 L HN -0.027 nan 8.230 nan 0.000 0.437 307 K N -0.042 120.369 120.400 0.019 0.000 2.147 307 K HA -0.102 4.218 4.320 0.001 0.000 0.205 307 K C 2.077 178.761 176.600 0.140 0.000 1.049 307 K CA 1.284 57.654 56.287 0.139 0.000 0.936 307 K CB -0.121 32.416 32.500 0.061 0.000 0.722 307 K HN 0.290 nan 8.250 nan 0.000 0.446 308 A N 0.844 123.716 122.820 0.086 0.000 1.984 308 A HA 0.015 4.336 4.320 0.001 0.000 0.214 308 A C 1.512 179.144 177.584 0.080 0.000 1.173 308 A CA 0.906 52.985 52.037 0.070 0.000 0.673 308 A CB 0.130 19.152 19.000 0.038 0.000 0.830 308 A HN 0.144 nan 8.150 nan 0.000 0.453 309 N N -1.660 117.097 118.700 0.095 0.000 2.297 309 N HA 0.300 5.040 4.740 0.001 0.000 0.208 309 N C 0.929 176.517 175.510 0.130 0.000 1.176 309 N CA 1.073 54.176 53.050 0.089 0.000 0.882 309 N CB 1.055 39.577 38.487 0.058 0.000 1.134 309 N HN 0.593 nan 8.380 nan 0.000 0.489 310 G N 0.883 109.820 108.800 0.228 0.000 2.632 310 G HA2 0.247 4.207 3.960 0.001 0.000 0.224 310 G HA3 0.247 4.207 3.960 0.001 0.000 0.224 310 G C -1.067 174.024 174.900 0.317 0.000 1.341 310 G CA -0.232 45.069 45.100 0.335 0.000 0.880 310 G HN 0.735 nan 8.290 nan 0.000 0.566 311 A N -0.688 122.281 122.820 0.249 0.000 2.547 311 A HA 0.643 4.964 4.320 0.001 0.000 0.298 311 A C -0.585 177.062 177.584 0.105 0.000 1.062 311 A CA -0.159 51.996 52.037 0.196 0.000 0.748 311 A CB 0.809 19.994 19.000 0.309 0.000 1.288 311 A HN 1.043 nan 8.150 nan 0.000 0.396 312 N N 2.105 120.850 118.700 0.076 0.000 2.430 312 N HA 0.481 5.221 4.740 0.001 0.000 0.265 312 N C 0.148 175.700 175.510 0.071 0.000 1.100 312 N CA 0.879 53.959 53.050 0.050 0.000 0.961 312 N CB 1.437 39.947 38.487 0.039 0.000 1.075 312 N HN 0.906 nan 8.380 nan 0.000 0.478 313 T N -3.089 111.498 114.554 0.056 0.000 2.804 313 T HA 0.235 4.586 4.350 0.001 0.000 0.290 313 T C 1.299 176.027 174.700 0.047 0.000 1.099 313 T CA -0.788 61.365 62.100 0.089 0.000 1.011 313 T CB 0.692 69.625 68.868 0.108 0.000 1.291 313 T HN 0.093 nan 8.240 nan 0.000 0.523 314 V N -0.197 119.761 119.914 0.072 0.000 3.141 314 V HA 0.151 4.271 4.120 0.001 0.000 0.265 314 V C 1.737 177.739 176.094 -0.152 0.000 1.126 314 V CA 1.408 63.701 62.300 -0.012 0.000 1.141 314 V CB -1.491 30.352 31.823 0.033 0.000 0.743 314 V HN 0.816 nan 8.190 nan 0.000 0.492 315 I N -1.284 119.154 120.570 -0.219 0.000 3.904 315 I HA 0.782 4.952 4.170 0.001 0.000 0.333 315 I C 0.749 176.786 176.117 -0.133 0.000 1.361 315 I CA 0.251 61.298 61.300 -0.422 0.000 1.116 315 I CB -0.290 37.277 38.000 -0.721 0.000 1.028 315 I HN 0.421 nan 8.210 nan 0.000 0.398 316 G N 2.202 110.956 108.800 -0.077 0.000 2.525 316 G HA2 -0.094 3.867 3.960 0.001 0.000 0.685 316 G HA3 -0.094 3.867 3.960 0.001 0.000 0.685 316 G C -3.213 171.652 174.900 -0.058 0.000 1.290 316 G CA -0.738 44.329 45.100 -0.054 0.000 0.915 316 G HN 0.127 nan 8.290 nan 0.000 0.548 317 P HA 0.431 nan 4.420 nan 0.000 0.271 317 P C -0.239 176.979 177.300 -0.137 0.000 1.220 317 P CA 0.078 63.138 63.100 -0.066 0.000 0.768 317 P CB 0.668 32.341 31.700 -0.046 0.000 0.848 318 L N 4.321 125.417 121.223 -0.212 0.000 2.305 318 L HA 0.421 4.761 4.340 0.001 0.000 0.284 318 L C 0.265 176.789 176.870 -0.577 0.000 1.013 318 L CA -0.498 54.035 54.840 -0.512 0.000 0.819 318 L CB 1.240 42.825 42.059 -0.789 0.000 1.227 318 L HN 0.254 nan 8.230 nan 0.000 0.417 319 N N 3.328 121.743 118.700 -0.475 0.000 2.407 319 N HA 0.368 5.109 4.740 0.001 0.000 0.277 319 N C -1.207 174.162 175.510 -0.235 0.000 0.995 319 N CA -0.412 52.507 53.050 -0.220 0.000 0.903 319 N CB 2.060 40.503 38.487 -0.074 0.000 1.218 319 N HN 0.424 nan 8.380 nan 0.000 0.487 320 W N 1.392 122.715 121.300 0.037 0.000 2.438 320 W HA 0.154 4.815 4.660 0.001 0.000 0.324 320 W C 0.599 177.138 176.519 0.033 0.000 1.119 320 W CA -0.484 56.884 57.345 0.039 0.000 1.221 320 W CB 1.214 30.694 29.460 0.033 0.000 1.253 320 W HN 0.496 nan 8.180 nan 0.000 0.555 321 D N 0.246 120.792 120.400 0.243 0.000 2.447 321 D HA 0.033 4.673 4.640 0.001 0.000 0.265 321 D C 0.551 176.943 176.300 0.152 0.000 1.250 321 D CA -0.132 53.962 54.000 0.157 0.000 1.046 321 D CB 0.566 41.432 40.800 0.109 0.000 1.095 321 D HN 0.215 nan 8.370 nan 0.000 0.555 322 E N -1.254 119.007 120.200 0.103 0.000 2.347 322 E HA -0.052 4.299 4.350 0.001 0.000 0.196 322 E C 1.540 178.188 176.600 0.081 0.000 1.008 322 E CA 0.842 57.290 56.400 0.081 0.000 0.852 322 E CB 0.034 29.770 29.700 0.061 0.000 0.783 322 E HN 0.346 nan 8.360 nan 0.000 0.505 323 K N -1.326 119.129 120.400 0.090 0.000 2.228 323 K HA 0.089 4.409 4.320 0.001 0.000 0.202 323 K C 1.134 177.795 176.600 0.102 0.000 1.051 323 K CA 0.920 57.258 56.287 0.085 0.000 0.960 323 K CB 0.506 33.049 32.500 0.072 0.000 0.743 323 K HN 0.260 nan 8.250 nan 0.000 0.458 324 G N 1.900 110.783 108.800 0.138 0.000 2.184 324 G HA2 -0.143 3.817 3.960 0.001 0.000 0.206 324 G HA3 -0.143 3.817 3.960 0.001 0.000 0.206 324 G C -0.425 174.656 174.900 0.302 0.000 0.995 324 G CA -0.296 44.898 45.100 0.157 0.000 0.651 324 G HN 0.199 nan 8.290 nan 0.000 0.511 325 D N 0.467 121.025 120.400 0.263 0.000 2.283 325 D HA 0.538 5.178 4.640 0.001 0.000 0.248 325 D C 1.118 177.550 176.300 0.220 0.000 1.072 325 D CA -0.286 53.855 54.000 0.234 0.000 0.929 325 D CB 1.355 42.233 40.800 0.131 0.000 1.182 325 D HN 0.216 nan 8.370 nan 0.000 0.433 326 L N 0.976 122.249 121.223 0.083 0.000 2.453 326 L HA 0.186 4.526 4.340 0.001 0.000 0.261 326 L C 0.790 177.653 176.870 -0.012 0.000 1.179 326 L CA -0.142 54.628 54.840 -0.115 0.000 0.813 326 L CB 0.444 42.436 42.059 -0.112 0.000 1.110 326 L HN 0.054 nan 8.230 nan 0.000 0.466 327 K N 0.824 121.191 120.400 -0.055 0.000 2.213 327 K HA 0.425 4.745 4.320 0.001 0.000 0.270 327 K C 0.439 177.047 176.600 0.012 0.000 1.002 327 K CA -0.043 56.244 56.287 -0.000 0.000 0.868 327 K CB 1.478 33.969 32.500 -0.014 0.000 1.093 327 K HN 0.819 nan 8.250 nan 0.000 0.454 328 G N 2.749 111.581 108.800 0.055 0.000 2.225 328 G HA2 -0.279 3.681 3.960 0.001 0.000 0.264 328 G HA3 -0.279 3.681 3.960 0.001 0.000 0.264 328 G C -0.560 174.375 174.900 0.059 0.000 1.060 328 G CA -0.393 44.734 45.100 0.045 0.000 0.833 328 G HN 0.549 nan 8.290 nan 0.000 0.498 329 F N 2.203 122.142 119.950 -0.019 0.000 2.404 329 F HA 0.473 5.001 4.527 0.001 0.000 0.359 329 F C 0.109 175.884 175.800 -0.041 0.000 1.134 329 F CA -1.182 56.790 58.000 -0.046 0.000 1.160 329 F CB 0.598 39.578 39.000 -0.033 0.000 1.186 329 F HN 0.125 nan 8.300 nan 0.000 0.526 330 D N 5.679 125.967 120.400 -0.187 0.000 2.193 330 D HA 0.257 4.897 4.640 0.001 0.000 0.249 330 D C -0.803 175.386 176.300 -0.186 0.000 1.034 330 D CA 0.066 54.042 54.000 -0.040 0.000 0.902 330 D CB 1.433 42.198 40.800 -0.059 0.000 1.182 330 D HN 0.217 nan 8.370 nan 0.000 0.436 331 F N 0.133 120.153 119.950 0.116 0.000 2.480 331 F HA 0.522 5.050 4.527 0.001 0.000 0.329 331 F C 1.138 176.984 175.800 0.078 0.000 1.091 331 F CA -0.591 57.494 58.000 0.142 0.000 0.972 331 F CB 1.966 41.084 39.000 0.196 0.000 1.150 331 F HN 0.204 nan 8.300 nan 0.000 0.467 332 G N 1.057 110.008 108.800 0.251 0.000 2.509 332 G HA2 0.619 4.580 3.960 0.001 0.000 0.328 332 G HA3 0.619 4.580 3.960 0.001 0.000 0.328 332 G C -1.458 173.430 174.900 -0.020 0.000 1.194 332 G CA -0.763 44.347 45.100 0.016 0.000 0.967 332 G HN 0.455 nan 8.290 nan 0.000 0.488 333 V N 0.015 119.737 119.914 -0.319 0.000 2.532 333 V HA 0.640 4.760 4.120 0.001 0.000 0.295 333 V C -0.905 174.855 176.094 -0.556 0.000 1.041 333 V CA -0.393 61.708 62.300 -0.333 0.000 0.926 333 V CB 0.971 32.401 31.823 -0.654 0.000 0.992 333 V HN 0.508 nan 8.190 nan 0.000 0.457 334 F N 1.627 121.561 119.950 -0.027 0.000 2.578 334 F HA 0.495 5.023 4.527 0.001 0.000 0.311 334 F C 0.025 175.867 175.800 0.070 0.000 1.094 334 F CA -0.579 57.448 58.000 0.045 0.000 0.923 334 F CB 2.037 41.123 39.000 0.143 0.000 1.230 334 F HN 0.391 nan 8.300 nan 0.000 0.450 335 Q N 3.359 123.275 119.800 0.194 0.000 2.257 335 Q HA 0.166 4.506 4.340 0.001 0.000 0.255 335 Q C -1.034 174.930 176.000 -0.060 0.000 0.920 335 Q CA -0.484 55.374 55.803 0.091 0.000 0.927 335 Q CB 1.408 30.165 28.738 0.031 0.000 1.229 335 Q HN 0.763 nan 8.270 nan 0.000 0.433 336 W N 3.796 124.958 121.300 -0.230 0.000 2.253 336 W HA 0.274 4.934 4.660 0.001 0.000 0.348 336 W C -0.423 175.808 176.519 -0.480 0.000 1.229 336 W CA -0.149 57.033 57.345 -0.271 0.000 1.335 336 W CB 1.224 30.636 29.460 -0.080 0.000 1.165 336 W HN 0.726 nan 8.180 nan 0.000 0.631 337 H N 0.345 119.372 119.070 -0.072 0.000 2.907 337 H HA 0.300 4.856 4.556 0.001 0.000 0.361 337 H C 0.599 175.951 175.328 0.039 0.000 1.194 337 H CA -0.082 55.956 56.048 -0.017 0.000 1.152 337 H CB 1.521 31.219 29.762 -0.106 0.000 1.867 337 H HN 0.453 nan 8.280 nan 0.000 0.561 338 A N 0.487 123.420 122.820 0.190 0.000 2.014 338 A HA -0.141 4.179 4.320 0.001 0.000 0.218 338 A C 1.232 178.868 177.584 0.087 0.000 1.163 338 A CA 1.629 53.744 52.037 0.131 0.000 0.652 338 A CB -0.450 18.606 19.000 0.093 0.000 0.808 338 A HN 0.689 nan 8.150 nan 0.000 0.449 339 D N -2.129 118.301 120.400 0.050 0.000 2.328 339 D HA 0.280 4.921 4.640 0.001 0.000 0.226 339 D C 1.144 177.433 176.300 -0.019 0.000 1.066 339 D CA 0.795 54.800 54.000 0.008 0.000 0.861 339 D CB -0.546 40.241 40.800 -0.022 0.000 0.912 339 D HN 0.665 nan 8.370 nan 0.000 0.521 340 G N 0.068 108.850 108.800 -0.029 0.000 2.176 340 G HA2 -0.304 3.657 3.960 0.001 0.000 0.253 340 G HA3 -0.304 3.657 3.960 0.001 0.000 0.253 340 G C 0.506 175.153 174.900 -0.422 0.000 0.979 340 G CA 0.499 45.545 45.100 -0.089 0.000 0.641 340 G HN 0.822 nan 8.290 nan 0.000 0.530 341 S N -0.256 115.231 115.700 -0.354 0.000 2.655 341 S HA 0.816 5.287 4.470 0.001 0.000 0.265 341 S C 0.213 174.471 174.600 -0.570 0.000 1.240 341 S CA 0.746 58.731 58.200 -0.358 0.000 0.986 341 S CB 1.948 65.071 63.200 -0.129 0.000 0.985 341 S HN 2.017 nan 8.310 nan 0.000 0.562 342 S N -0.646 114.834 115.700 -0.366 0.000 2.550 342 S HA 0.748 5.218 4.470 0.001 0.000 0.270 342 S C -0.994 173.634 174.600 0.048 0.000 1.145 342 S CA -0.811 57.215 58.200 -0.292 0.000 0.852 342 S CB 1.230 64.132 63.200 -0.498 0.000 1.119 342 S HN 1.203 nan 8.310 nan 0.000 0.465 343 T N -0.431 114.223 114.554 0.166 0.000 2.893 343 T HA 0.712 5.062 4.350 0.001 0.000 0.293 343 T C -1.066 173.752 174.700 0.197 0.000 1.027 343 T CA -1.246 60.982 62.100 0.214 0.000 0.988 343 T CB 1.107 70.108 68.868 0.223 0.000 1.043 343 T HN 0.756 nan 8.240 nan 0.000 0.461 344 K N 1.334 121.792 120.400 0.097 0.000 2.412 344 K HA 0.580 4.900 4.320 0.001 0.000 0.281 344 K C 1.103 177.635 176.600 -0.112 0.000 1.027 344 K CA -0.249 55.911 56.287 -0.212 0.000 0.989 344 K CB -0.083 32.238 32.500 -0.298 0.000 0.935 344 K HN 0.665 nan 8.250 nan 0.000 0.475 345 A N 1.373 124.104 122.820 -0.147 0.000 2.178 345 A HA 0.177 4.498 4.320 0.001 0.000 0.218 345 A C 0.842 178.453 177.584 0.044 0.000 1.157 345 A CA 1.801 53.839 52.037 0.002 0.000 0.689 345 A CB -0.782 18.240 19.000 0.036 0.000 0.787 345 A HN 0.948 nan 8.150 nan 0.000 0.465 346 K N 0.000 120.394 120.400 -0.010 0.000 2.780 346 K HA 0.000 4.320 4.320 0.001 0.000 0.191 346 K CA 0.000 nan 56.287 nan 0.000 0.838 346 K CB 0.000 nan 32.500 nan 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543