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_B 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 0.000 176.310 176.300 0.017 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 D N 0.751 121.162 120.400 0.019 0.000 2.425 2 D HA 0.243 4.883 4.640 -0.000 0.000 0.247 2 D C 0.156 176.479 176.300 0.038 0.000 1.147 2 D CA 0.342 54.355 54.000 0.022 0.000 0.879 2 D CB 0.643 41.455 40.800 0.020 0.000 1.179 2 D HN 0.219 nan 8.370 nan 0.000 0.456 3 I N 3.246 123.840 120.570 0.040 0.000 2.306 3 I HA 0.084 4.254 4.170 -0.000 0.000 0.288 3 I C 0.793 176.964 176.117 0.090 0.000 1.036 3 I CA -0.569 60.776 61.300 0.075 0.000 1.221 3 I CB 0.560 38.580 38.000 0.033 0.000 1.385 3 I HN -0.097 nan 8.210 nan 0.000 0.472 4 K N 5.572 126.045 120.400 0.120 0.000 2.298 4 K HA 0.508 4.828 4.320 -0.000 0.000 0.280 4 K C -0.801 175.904 176.600 0.175 0.000 1.032 4 K CA -0.406 55.949 56.287 0.113 0.000 0.958 4 K CB 1.850 34.401 32.500 0.086 0.000 0.978 4 K HN 0.290 nan 8.250 nan 0.000 0.472 5 V N 2.129 122.123 119.914 0.133 0.000 2.524 5 V HA 0.236 4.356 4.120 -0.000 0.000 0.297 5 V C -0.277 175.888 176.094 0.117 0.000 1.035 5 V CA -1.136 61.245 62.300 0.135 0.000 0.867 5 V CB 1.569 33.436 31.823 0.073 0.000 1.004 5 V HN 0.910 nan 8.190 nan 0.000 0.426 6 A N 4.606 127.495 122.820 0.115 0.000 2.440 6 A HA 0.663 4.983 4.320 -0.000 0.000 0.251 6 A C -0.252 177.391 177.584 0.098 0.000 1.089 6 A CA -0.113 52.029 52.037 0.175 0.000 0.779 6 A CB 0.530 19.565 19.000 0.057 0.000 1.022 6 A HN 0.869 nan 8.150 nan 0.000 0.492 7 V N 4.002 124.025 119.914 0.180 0.000 2.376 7 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 7 V C -0.412 175.763 176.094 0.136 0.000 1.015 7 V CA -0.474 61.869 62.300 0.072 0.000 0.834 7 V CB 1.184 33.056 31.823 0.082 0.000 1.001 7 V HN 0.636 nan 8.190 nan 0.000 0.428 8 V N 3.756 123.628 119.914 -0.070 0.000 2.459 8 V HA 1.034 5.153 4.120 -0.000 0.000 0.295 8 V C 0.606 176.641 176.094 -0.098 0.000 1.029 8 V CA 0.142 62.419 62.300 -0.039 0.000 0.874 8 V CB 1.230 32.806 31.823 -0.411 0.000 0.985 8 V HN 1.048 nan 8.190 nan 0.000 0.438 9 G N 2.356 111.230 108.800 0.124 0.000 2.490 9 G HA2 0.634 4.594 3.960 -0.000 0.000 0.308 9 G HA3 0.634 4.594 3.960 -0.000 0.000 0.308 9 G C -1.116 173.954 174.900 0.284 0.000 1.286 9 G CA -0.187 44.978 45.100 0.108 0.000 0.825 9 G HN 1.016 nan 8.290 nan 0.000 0.479 10 A N -0.122 122.827 122.820 0.216 0.000 2.350 10 A HA 0.595 4.915 4.320 -0.000 0.000 0.293 10 A C 0.777 178.511 177.584 0.251 0.000 1.231 10 A CA -0.005 52.148 52.037 0.192 0.000 0.883 10 A CB -0.020 19.046 19.000 0.109 0.000 1.133 10 A HN 0.546 nan 8.150 nan 0.000 0.533 11 M N 2.080 121.789 119.600 0.181 0.000 2.371 11 M HA 0.086 4.566 4.480 -0.000 0.000 0.246 11 M C 0.616 176.939 176.300 0.038 0.000 1.103 11 M CA 0.439 55.779 55.300 0.067 0.000 1.010 11 M CB 0.207 32.762 32.600 -0.074 0.000 1.457 11 M HN 0.847 nan 8.290 nan 0.000 0.486 12 S N -1.648 114.085 115.700 0.055 0.000 2.776 12 S HA 0.937 5.407 4.470 -0.000 0.000 0.292 12 S C 0.039 174.661 174.600 0.037 0.000 1.187 12 S CA -0.279 57.942 58.200 0.036 0.000 0.834 12 S CB 1.343 64.557 63.200 0.024 0.000 1.199 12 S HN 0.479 nan 8.310 nan 0.000 0.514 13 G N 0.938 109.753 108.800 0.024 0.000 2.728 13 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.294 13 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.294 13 G C -2.025 172.879 174.900 0.007 0.000 1.342 13 G CA -0.200 44.908 45.100 0.013 0.000 0.866 13 G HN 0.821 nan 8.290 nan 0.000 0.534 14 P HA 0.111 nan 4.420 nan 0.000 0.237 14 P C 1.158 178.409 177.300 -0.081 0.000 1.178 14 P CA 1.632 64.710 63.100 -0.036 0.000 0.766 14 P CB -0.137 31.534 31.700 -0.047 0.000 0.876 15 I N -5.730 114.803 120.570 -0.063 0.000 3.241 15 I HA 0.545 4.715 4.170 -0.000 0.000 0.333 15 I C 1.205 177.392 176.117 0.117 0.000 1.534 15 I CA -0.671 60.624 61.300 -0.008 0.000 0.979 15 I CB 0.234 38.144 38.000 -0.150 0.000 1.497 15 I HN -0.334 nan 8.210 nan 0.000 0.530 16 A N 0.747 123.626 122.820 0.098 0.000 2.121 16 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 16 A C 2.265 179.920 177.584 0.118 0.000 1.154 16 A CA 1.153 53.257 52.037 0.111 0.000 0.679 16 A CB -0.303 18.744 19.000 0.077 0.000 0.795 16 A HN 0.592 nan 8.150 nan 0.000 0.458 17 Q N -0.802 119.048 119.800 0.083 0.000 2.124 17 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 17 Q C 1.777 177.766 176.000 -0.018 0.000 0.977 17 Q CA 1.549 57.328 55.803 -0.041 0.000 0.850 17 Q CB -0.276 28.321 28.738 -0.235 0.000 0.901 17 Q HN 0.891 nan 8.270 nan 0.000 0.429 18 W N -0.184 121.190 121.300 0.124 0.000 2.358 18 W HA -0.112 4.548 4.660 -0.000 0.000 0.303 18 W C 2.266 178.809 176.519 0.041 0.000 1.208 18 W CA 0.796 58.187 57.345 0.077 0.000 1.274 18 W CB -0.548 28.913 29.460 0.003 0.000 1.138 18 W HN 0.274 nan 8.180 nan 0.000 0.515 19 G N 0.181 109.154 108.800 0.289 0.000 2.442 19 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.219 19 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.219 19 G C 1.060 176.144 174.900 0.307 0.000 1.141 19 G CA 1.492 46.739 45.100 0.246 0.000 0.763 19 G HN 0.122 nan 8.290 nan 0.000 0.554 20 D N 0.473 121.018 120.400 0.241 0.000 2.123 20 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 20 D C 2.572 178.979 176.300 0.178 0.000 0.992 20 D CA 0.853 54.972 54.000 0.198 0.000 0.833 20 D CB -0.277 40.581 40.800 0.097 0.000 0.954 20 D HN 0.324 nan 8.370 nan 0.000 0.455 21 M N 0.356 120.061 119.600 0.175 0.000 2.117 21 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 21 M C 2.213 178.591 176.300 0.130 0.000 1.065 21 M CA 1.221 56.620 55.300 0.165 0.000 1.114 21 M CB -0.152 32.618 32.600 0.284 0.000 1.361 21 M HN 0.004 nan 8.290 nan 0.000 0.408 22 E N 0.371 120.638 120.200 0.111 0.000 2.038 22 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 22 E C 1.772 178.309 176.600 -0.106 0.000 1.000 22 E CA 1.631 58.006 56.400 -0.042 0.000 0.803 22 E CB -0.063 29.505 29.700 -0.220 0.000 0.750 22 E HN 0.404 nan 8.360 nan 0.000 0.448 23 F N 1.257 121.235 119.950 0.046 0.000 2.234 23 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 23 F C 2.263 178.068 175.800 0.007 0.000 1.087 23 F CA 0.903 58.916 58.000 0.021 0.000 1.340 23 F CB -0.288 38.723 39.000 0.017 0.000 1.031 23 F HN 0.087 nan 8.300 nan 0.000 0.500 24 N N 0.017 118.818 118.700 0.169 0.000 2.216 24 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 24 N C 2.246 177.775 175.510 0.032 0.000 1.017 24 N CA 1.242 54.340 53.050 0.080 0.000 0.861 24 N CB -0.907 37.607 38.487 0.044 0.000 0.986 24 N HN 0.331 nan 8.380 nan 0.000 0.428 25 G N 0.264 109.072 108.800 0.014 0.000 2.403 25 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.216 25 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.216 25 G C 1.613 176.527 174.900 0.023 0.000 1.154 25 G CA 0.916 46.030 45.100 0.023 0.000 0.784 25 G HN 0.412 nan 8.290 nan 0.000 0.538 26 A N 0.872 123.684 122.820 -0.014 0.000 1.898 26 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 26 A C 2.421 179.973 177.584 -0.054 0.000 1.181 26 A CA 1.497 53.498 52.037 -0.060 0.000 0.620 26 A CB -0.347 18.624 19.000 -0.048 0.000 0.819 26 A HN 0.322 nan 8.150 nan 0.000 0.442 27 R N -1.123 119.386 120.500 0.015 0.000 2.081 27 R HA -0.165 4.174 4.340 -0.000 0.000 0.235 27 R C 2.477 178.768 176.300 -0.015 0.000 1.131 27 R CA 1.688 57.797 56.100 0.016 0.000 0.960 27 R CB -0.247 30.082 30.300 0.048 0.000 0.856 27 R HN 0.587 nan 8.270 nan 0.000 0.436 28 Q N 0.410 120.212 119.800 0.004 0.000 2.167 28 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 28 Q C 1.850 177.821 176.000 -0.048 0.000 0.970 28 Q CA 1.765 57.598 55.803 0.050 0.000 0.855 28 Q CB -0.101 28.730 28.738 0.156 0.000 0.911 28 Q HN 0.346 nan 8.270 nan 0.000 0.438 29 A N 0.014 122.604 122.820 -0.384 0.000 1.898 29 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 29 A C 2.086 179.459 177.584 -0.352 0.000 1.181 29 A CA 1.333 52.855 52.037 -0.859 0.000 0.620 29 A CB -0.631 17.672 19.000 -1.160 0.000 0.819 29 A HN 0.451 nan 8.150 nan 0.000 0.442 30 I N -0.596 119.849 120.570 -0.209 0.000 2.252 30 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 30 I C 2.554 178.630 176.117 -0.068 0.000 1.102 30 I CA 1.704 62.936 61.300 -0.113 0.000 1.385 30 I CB -0.183 37.776 38.000 -0.069 0.000 1.064 30 I HN 0.366 nan 8.210 nan 0.000 0.414 31 K N 0.854 121.226 120.400 -0.047 0.000 2.025 31 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 31 K C 1.645 178.245 176.600 0.001 0.000 1.049 31 K CA 1.809 58.088 56.287 -0.012 0.000 0.933 31 K CB -0.019 32.486 32.500 0.007 0.000 0.714 31 K HN 0.186 nan 8.250 nan 0.000 0.438 32 D N 0.861 121.267 120.400 0.011 0.000 2.117 32 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 32 D C 1.944 178.257 176.300 0.022 0.000 0.987 32 D CA 1.071 55.100 54.000 0.048 0.000 0.829 32 D CB -0.128 40.750 40.800 0.130 0.000 0.961 32 D HN 0.271 nan 8.370 nan 0.000 0.460 33 I N 0.946 121.506 120.570 -0.016 0.000 2.179 33 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 33 I C 1.902 178.011 176.117 -0.013 0.000 1.088 33 I CA 0.834 62.122 61.300 -0.020 0.000 1.357 33 I CB -0.146 37.822 38.000 -0.054 0.000 1.051 33 I HN -0.069 nan 8.210 nan 0.000 0.409 34 N N 1.015 119.705 118.700 -0.017 0.000 2.223 34 N HA -0.119 4.620 4.740 -0.000 0.000 0.185 34 N C 1.780 177.290 175.510 -0.000 0.000 1.016 34 N CA 1.482 54.526 53.050 -0.010 0.000 0.863 34 N CB -0.366 38.114 38.487 -0.011 0.000 0.983 34 N HN 0.354 nan 8.380 nan 0.000 0.429 35 A N 0.976 123.800 122.820 0.006 0.000 2.014 35 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 35 A C 1.869 179.460 177.584 0.013 0.000 1.163 35 A CA 1.014 53.058 52.037 0.012 0.000 0.652 35 A CB -0.087 18.924 19.000 0.019 0.000 0.808 35 A HN 0.143 nan 8.150 nan 0.000 0.449 36 K N -1.396 119.012 120.400 0.014 0.000 2.459 36 K HA 0.160 4.479 4.320 -0.000 0.000 0.193 36 K C 0.999 177.604 176.600 0.008 0.000 1.030 36 K CA 0.727 57.022 56.287 0.014 0.000 1.026 36 K CB 0.250 32.761 32.500 0.019 0.000 0.809 36 K HN 0.649 nan 8.250 nan 0.000 0.504 37 G N 0.445 109.247 108.800 0.004 0.000 2.227 37 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.168 37 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.168 37 G C 0.484 175.381 174.900 -0.004 0.000 1.006 37 G CA 0.014 45.114 45.100 0.001 0.000 0.684 37 G HN 0.585 nan 8.290 nan 0.000 0.489 38 G N -0.034 108.761 108.800 -0.008 0.000 2.553 38 G HA2 0.008 3.968 3.960 -0.000 0.000 0.242 38 G HA3 0.008 3.968 3.960 -0.000 0.000 0.242 38 G C -0.073 174.815 174.900 -0.019 0.000 1.277 38 G CA -0.025 45.065 45.100 -0.016 0.000 0.910 38 G HN 1.126 nan 8.290 nan 0.000 0.576 39 I N 1.200 121.755 120.570 -0.026 0.000 2.276 39 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 39 I C 0.851 176.956 176.117 -0.020 0.000 1.109 39 I CA -0.373 60.910 61.300 -0.030 0.000 1.229 39 I CB -0.161 37.810 38.000 -0.049 0.000 1.452 39 I HN 0.695 nan 8.210 nan 0.000 0.497 40 K N 4.416 124.808 120.400 -0.013 0.000 3.451 40 K HA -0.224 4.096 4.320 -0.000 0.000 0.273 40 K C 1.117 177.713 176.600 -0.006 0.000 0.944 40 K CA 0.662 56.944 56.287 -0.008 0.000 0.734 40 K CB -1.371 31.124 32.500 -0.007 0.000 1.437 40 K HN 1.084 nan 8.250 nan 0.000 0.454 41 G N -0.454 108.343 108.800 -0.005 0.000 2.241 41 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.244 41 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.244 41 G C -0.346 174.552 174.900 -0.003 0.000 0.998 41 G CA 0.228 45.326 45.100 -0.003 0.000 0.621 41 G HN 0.452 nan 8.290 nan 0.000 0.519 42 D N 1.767 122.163 120.400 -0.006 0.000 2.280 42 D HA 0.450 5.089 4.640 -0.000 0.000 0.243 42 D C 0.422 176.716 176.300 -0.010 0.000 1.129 42 D CA -0.097 53.900 54.000 -0.005 0.000 0.848 42 D CB 1.115 41.912 40.800 -0.004 0.000 1.107 42 D HN 0.097 nan 8.370 nan 0.000 0.471 43 K N 2.013 122.410 120.400 -0.006 0.000 2.249 43 K HA 0.323 4.643 4.320 -0.000 0.000 0.280 43 K C 0.412 177.006 176.600 -0.009 0.000 1.033 43 K CA -0.529 55.753 56.287 -0.009 0.000 0.946 43 K CB 1.267 33.764 32.500 -0.005 0.000 1.005 43 K HN 0.349 nan 8.250 nan 0.000 0.469 44 L N 1.932 123.144 121.223 -0.019 0.000 2.397 44 L HA 0.207 4.547 4.340 -0.000 0.000 0.271 44 L C 0.002 176.868 176.870 -0.005 0.000 1.148 44 L CA -0.618 54.211 54.840 -0.019 0.000 0.825 44 L CB 0.652 42.687 42.059 -0.041 0.000 1.117 44 L HN 0.136 nan 8.230 nan 0.000 0.456 45 V N 1.667 121.587 119.914 0.010 0.000 2.443 45 V HA 0.393 4.513 4.120 -0.000 0.000 0.293 45 V C 0.456 176.566 176.094 0.028 0.000 1.021 45 V CA -0.656 61.653 62.300 0.015 0.000 0.848 45 V CB 1.602 33.436 31.823 0.019 0.000 0.998 45 V HN 0.870 nan 8.190 nan 0.000 0.424 46 G N 3.787 112.602 108.800 0.024 0.000 2.351 46 G HA2 0.476 4.436 3.960 -0.000 0.000 0.287 46 G HA3 0.476 4.436 3.960 -0.000 0.000 0.287 46 G C -0.471 174.455 174.900 0.044 0.000 1.159 46 G CA -0.177 44.951 45.100 0.047 0.000 0.929 46 G HN 0.562 nan 8.290 nan 0.000 0.435 47 V N 3.790 123.744 119.914 0.066 0.000 2.333 47 V HA 0.232 4.352 4.120 -0.000 0.000 0.274 47 V C 0.161 176.257 176.094 0.004 0.000 1.028 47 V CA -0.650 61.651 62.300 0.002 0.000 0.851 47 V CB 0.932 32.783 31.823 0.046 0.000 1.000 47 V HN 0.759 nan 8.190 nan 0.000 0.456 48 E N 4.279 124.416 120.200 -0.105 0.000 2.216 48 E HA 0.527 4.877 4.350 -0.000 0.000 0.279 48 E C -1.591 174.889 176.600 -0.201 0.000 0.997 48 E CA -0.471 55.945 56.400 0.026 0.000 0.817 48 E CB 1.577 31.247 29.700 -0.049 0.000 1.096 48 E HN 0.625 nan 8.360 nan 0.000 0.393 49 Y N 0.767 121.162 120.300 0.159 0.000 2.391 49 Y HA 0.182 4.732 4.550 -0.000 0.000 0.341 49 Y C -0.329 175.673 175.900 0.171 0.000 0.965 49 Y CA -1.149 57.021 58.100 0.117 0.000 1.067 49 Y CB 1.675 40.195 38.460 0.101 0.000 1.199 49 Y HN 0.427 nan 8.280 nan 0.000 0.450 50 D N 2.342 122.884 120.400 0.237 0.000 2.359 50 D HA 0.097 4.737 4.640 -0.000 0.000 0.230 50 D C 0.177 176.597 176.300 0.200 0.000 1.118 50 D CA -0.444 53.671 54.000 0.191 0.000 0.844 50 D CB 0.792 41.640 40.800 0.080 0.000 1.059 50 D HN 0.673 nan 8.370 nan 0.000 0.493 51 D N 3.307 123.840 120.400 0.223 0.000 2.369 51 D HA 0.077 4.717 4.640 -0.000 0.000 0.211 51 D C 1.067 177.441 176.300 0.123 0.000 1.077 51 D CA 0.396 54.509 54.000 0.189 0.000 0.842 51 D CB -0.178 40.789 40.800 0.278 0.000 0.947 51 D HN 0.409 nan 8.370 nan 0.000 0.509 52 A N -0.576 122.313 122.820 0.115 0.000 2.861 52 A HA -0.288 4.032 4.320 -0.000 0.000 0.261 52 A C 1.391 179.002 177.584 0.044 0.000 1.351 52 A CA 0.573 52.653 52.037 0.072 0.000 0.904 52 A CB -2.797 16.235 19.000 0.053 0.000 1.076 52 A HN 0.761 nan 8.150 nan 0.000 0.729 53 c N -1.106 117.524 118.600 0.051 0.000 4.028 53 c HA -0.111 4.459 4.570 -0.000 0.000 0.300 53 c C 0.297 174.391 174.090 0.007 0.000 1.399 53 c CA 1.614 57.949 56.329 0.010 0.000 2.051 53 c CB -2.258 40.218 42.510 -0.056 0.000 1.318 53 c HN 1.212 nan 8.230 nan 0.000 0.696 54 D N -0.982 119.428 120.400 0.018 0.000 2.549 54 D HA 0.443 5.083 4.640 -0.000 0.000 0.251 54 D C -0.914 175.383 176.300 -0.004 0.000 1.153 54 D CA -1.799 52.208 54.000 0.013 0.000 0.861 54 D CB 1.559 42.371 40.800 0.020 0.000 1.207 54 D HN -0.022 nan 8.370 nan 0.000 0.543 55 P HA -0.208 nan 4.420 nan 0.000 0.216 55 P C 1.077 178.352 177.300 -0.041 0.000 1.154 55 P CA 1.347 64.425 63.100 -0.036 0.000 0.865 55 P CB 0.271 31.960 31.700 -0.018 0.000 0.789 56 K N -0.257 120.132 120.400 -0.019 0.000 2.025 56 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 56 K C 2.290 178.882 176.600 -0.013 0.000 1.049 56 K CA 1.386 57.663 56.287 -0.017 0.000 0.933 56 K CB -0.331 32.166 32.500 -0.005 0.000 0.714 56 K HN 0.028 nan 8.250 nan 0.000 0.438 57 Q N -0.564 119.238 119.800 0.003 0.000 2.224 57 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 57 Q C 1.902 177.920 176.000 0.031 0.000 0.970 57 Q CA 1.096 56.914 55.803 0.026 0.000 0.865 57 Q CB 0.004 28.770 28.738 0.047 0.000 0.922 57 Q HN 0.462 nan 8.270 nan 0.000 0.445 58 A N -0.257 122.554 122.820 -0.015 0.000 1.930 58 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 58 A C 2.169 179.688 177.584 -0.109 0.000 1.175 58 A CA 1.115 53.100 52.037 -0.085 0.000 0.627 58 A CB -0.453 18.375 19.000 -0.286 0.000 0.815 58 A HN 0.233 nan 8.150 nan 0.000 0.443 59 V N -0.212 119.641 119.914 -0.103 0.000 2.358 59 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 59 V C 3.055 179.110 176.094 -0.066 0.000 1.047 59 V CA 1.814 64.050 62.300 -0.107 0.000 1.035 59 V CB -1.139 30.633 31.823 -0.086 0.000 0.658 59 V HN 0.602 nan 8.190 nan 0.000 0.452 60 A N -0.318 122.488 122.820 -0.024 0.000 1.940 60 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 60 A C 2.362 179.958 177.584 0.019 0.000 1.176 60 A CA 2.114 54.152 52.037 0.002 0.000 0.631 60 A CB -0.641 18.373 19.000 0.023 0.000 0.814 60 A HN 0.348 nan 8.150 nan 0.000 0.446 61 V N -0.495 119.447 119.914 0.046 0.000 2.548 61 V HA -0.158 3.961 4.120 -0.000 0.000 0.249 61 V C 2.952 179.025 176.094 -0.035 0.000 1.055 61 V CA 1.667 63.998 62.300 0.052 0.000 1.065 61 V CB -0.884 31.035 31.823 0.160 0.000 0.681 61 V HN 0.616 nan 8.190 nan 0.000 0.462 62 A N 0.397 123.202 122.820 -0.025 0.000 1.929 62 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 62 A C 1.990 179.506 177.584 -0.114 0.000 1.176 62 A CA 2.006 53.966 52.037 -0.128 0.000 0.628 62 A CB -0.681 18.062 19.000 -0.428 0.000 0.816 62 A HN 0.654 nan 8.150 nan 0.000 0.444 63 N N -0.813 117.831 118.700 -0.094 0.000 2.331 63 N HA -0.087 4.653 4.740 -0.000 0.000 0.180 63 N C 1.748 177.243 175.510 -0.025 0.000 1.019 63 N CA 1.147 54.161 53.050 -0.061 0.000 0.881 63 N CB -0.076 38.380 38.487 -0.052 0.000 0.972 63 N HN 0.529 nan 8.380 nan 0.000 0.435 64 K N 1.008 121.400 120.400 -0.014 0.000 2.103 64 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 64 K C 1.691 178.298 176.600 0.012 0.000 1.052 64 K CA 0.767 57.069 56.287 0.026 0.000 0.945 64 K CB 0.084 32.638 32.500 0.091 0.000 0.722 64 K HN 0.104 nan 8.250 nan 0.000 0.443 65 I N 0.385 120.905 120.570 -0.083 0.000 2.315 65 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 65 I C 2.003 178.117 176.117 -0.005 0.000 1.117 65 I CA 0.733 61.978 61.300 -0.091 0.000 1.404 65 I CB -0.040 37.858 38.000 -0.170 0.000 1.071 65 I HN -0.022 nan 8.210 nan 0.000 0.419 66 V N 1.035 120.956 119.914 0.012 0.000 2.295 66 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 66 V C 2.284 178.375 176.094 -0.005 0.000 1.049 66 V CA 2.228 64.529 62.300 0.002 0.000 1.024 66 V CB -0.879 30.939 31.823 -0.010 0.000 0.648 66 V HN 0.566 nan 8.190 nan 0.000 0.447 67 N N -0.035 118.667 118.700 0.004 0.000 2.309 67 N HA -0.179 4.561 4.740 -0.000 0.000 0.182 67 N C 1.290 176.813 175.510 0.023 0.000 1.018 67 N CA 1.364 54.421 53.050 0.011 0.000 0.876 67 N CB -0.052 38.445 38.487 0.017 0.000 0.972 67 N HN 0.457 nan 8.380 nan 0.000 0.434 68 D N -0.374 120.050 120.400 0.040 0.000 2.347 68 D HA 0.064 4.704 4.640 -0.000 0.000 0.213 68 D C 1.151 177.469 176.300 0.031 0.000 0.985 68 D CA 0.842 54.876 54.000 0.058 0.000 0.879 68 D CB -0.046 40.828 40.800 0.124 0.000 0.919 68 D HN 0.481 nan 8.370 nan 0.000 0.526 69 G N 1.069 109.872 108.800 0.004 0.000 2.143 69 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.249 69 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.249 69 G C 0.373 175.243 174.900 -0.050 0.000 0.981 69 G CA -0.101 44.986 45.100 -0.022 0.000 0.665 69 G HN 0.346 nan 8.290 nan 0.000 0.528 70 I N 0.111 120.656 120.570 -0.042 0.000 2.529 70 I HA 0.237 4.407 4.170 -0.000 0.000 0.284 70 I C 1.467 177.460 176.117 -0.207 0.000 1.082 70 I CA 0.143 61.395 61.300 -0.081 0.000 1.406 70 I CB 1.196 39.193 38.000 -0.004 0.000 1.405 70 I HN 0.033 nan 8.210 nan 0.000 0.548 71 K N 4.746 124.886 120.400 -0.432 0.000 2.354 71 K HA 0.153 4.473 4.320 -0.000 0.000 0.194 71 K C -0.974 175.134 176.600 -0.820 0.000 1.045 71 K CA 0.424 56.273 56.287 -0.731 0.000 1.026 71 K CB 0.407 32.244 32.500 -1.104 0.000 0.866 71 K HN 0.399 nan 8.250 nan 0.000 0.530 72 Y N -0.555 119.690 120.300 -0.091 0.000 2.477 72 Y HA 0.513 5.063 4.550 -0.000 0.000 0.347 72 Y C -0.541 175.257 175.900 -0.170 0.000 0.981 72 Y CA -1.479 56.547 58.100 -0.123 0.000 1.033 72 Y CB 1.745 40.155 38.460 -0.084 0.000 1.245 72 Y HN -0.433 nan 8.280 nan 0.000 0.455 73 V N 4.476 124.336 119.914 -0.091 0.000 2.612 73 V HA 0.340 4.460 4.120 -0.000 0.000 0.301 73 V C -0.869 175.138 176.094 -0.146 0.000 1.059 73 V CA -0.721 61.456 62.300 -0.204 0.000 0.886 73 V CB 2.005 33.513 31.823 -0.524 0.000 1.007 73 V HN 0.573 nan 8.190 nan 0.000 0.426 74 I N 4.745 125.252 120.570 -0.105 0.000 2.276 74 I HA 0.752 4.922 4.170 -0.000 0.000 0.290 74 I C 0.791 176.826 176.117 -0.137 0.000 1.109 74 I CA 0.523 61.767 61.300 -0.094 0.000 1.229 74 I CB 0.153 38.110 38.000 -0.072 0.000 1.452 74 I HN 0.868 nan 8.210 nan 0.000 0.497 75 G N 5.468 114.192 108.800 -0.128 0.000 2.321 75 G HA2 0.244 4.204 3.960 -0.000 0.000 0.296 75 G HA3 0.244 4.204 3.960 -0.000 0.000 0.296 75 G C -0.691 174.231 174.900 0.037 0.000 1.287 75 G CA -0.714 44.301 45.100 -0.141 0.000 0.846 75 G HN 0.453 nan 8.290 nan 0.000 0.508 76 H N -1.239 117.859 119.070 0.046 0.000 2.294 76 H HA 0.375 4.931 4.556 0.000 0.000 0.318 76 H C 1.197 176.498 175.328 -0.046 0.000 1.644 76 H CA -0.129 55.928 56.048 0.015 0.000 1.466 76 H CB 1.426 31.215 29.762 0.046 0.000 1.735 76 H HN 0.252 nan 8.280 nan 0.000 0.676 77 L N -0.096 121.162 121.223 0.059 0.000 2.200 77 L HA 0.127 4.467 4.340 -0.000 0.000 0.200 77 L C 0.608 177.391 176.870 -0.145 0.000 1.072 77 L CA 1.063 55.847 54.840 -0.093 0.000 0.787 77 L CB 0.270 42.268 42.059 -0.101 0.000 0.957 77 L HN 0.430 nan 8.230 nan 0.000 0.459 78 c N -1.539 117.013 118.600 -0.079 0.000 2.328 78 c HA 0.408 4.978 4.570 -0.000 0.000 0.378 78 c C 2.158 176.241 174.090 -0.011 0.000 1.249 78 c CA -0.370 55.904 56.329 -0.092 0.000 2.204 78 c CB 1.346 43.810 42.510 -0.076 0.000 2.218 78 c HN 0.414 nan 8.230 nan 0.000 0.564 79 S N 0.952 116.673 115.700 0.035 0.000 2.377 79 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 79 S C 2.070 176.699 174.600 0.048 0.000 1.030 79 S CA 1.567 59.807 58.200 0.067 0.000 0.970 79 S CB -0.299 62.980 63.200 0.132 0.000 0.830 79 S HN 0.943 nan 8.310 nan 0.000 0.473 80 S N 1.808 117.545 115.700 0.062 0.000 2.453 80 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 80 S C 1.865 176.457 174.600 -0.012 0.000 1.005 80 S CA 1.185 59.407 58.200 0.036 0.000 0.949 80 S CB -0.390 62.849 63.200 0.065 0.000 0.774 80 S HN 0.553 nan 8.310 nan 0.000 0.510 81 S N 0.711 116.392 115.700 -0.032 0.000 2.421 81 S HA 0.018 4.488 4.470 -0.000 0.000 0.224 81 S C 1.825 176.289 174.600 -0.228 0.000 1.035 81 S CA 0.811 58.941 58.200 -0.116 0.000 0.953 81 S CB -1.155 62.001 63.200 -0.073 0.000 0.810 81 S HN 0.455 nan 8.310 nan 0.000 0.497 82 T N 2.167 116.668 114.554 -0.089 0.000 2.777 82 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 82 T C 1.901 176.595 174.700 -0.011 0.000 1.040 82 T CA 1.538 63.627 62.100 -0.018 0.000 1.141 82 T CB -0.364 68.558 68.868 0.091 0.000 0.868 82 T HN 0.547 nan 8.240 nan 0.000 0.444 83 Q N 0.652 120.443 119.800 -0.014 0.000 1.993 83 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 83 Q C -0.658 175.333 176.000 -0.015 0.000 0.984 83 Q CA 1.557 57.359 55.803 -0.001 0.000 0.837 83 Q CB -0.620 28.112 28.738 -0.010 0.000 0.902 83 Q HN 0.364 nan 8.270 nan 0.000 0.423 84 P HA -0.118 nan 4.420 nan 0.000 0.218 84 P C 0.629 177.845 177.300 -0.140 0.000 1.149 84 P CA 1.813 64.867 63.100 -0.077 0.000 0.817 84 P CB -0.110 31.537 31.700 -0.087 0.000 0.785 85 A N 1.000 123.688 122.820 -0.221 0.000 1.930 85 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 85 A C 2.438 179.813 177.584 -0.348 0.000 1.175 85 A CA 2.118 53.940 52.037 -0.359 0.000 0.627 85 A CB -1.488 17.243 19.000 -0.449 0.000 0.815 85 A HN 0.381 nan 8.150 nan 0.000 0.443 86 S N 0.087 115.789 115.700 0.004 0.000 2.447 86 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 86 S C 1.221 175.921 174.600 0.167 0.000 1.006 86 S CA 1.214 59.545 58.200 0.220 0.000 0.957 86 S CB -0.400 62.984 63.200 0.305 0.000 0.773 86 S HN 0.522 nan 8.310 nan 0.000 0.507 87 D N 1.866 122.323 120.400 0.095 0.000 2.117 87 D HA 0.035 4.675 4.640 -0.000 0.000 0.198 87 D C 1.859 178.093 176.300 -0.110 0.000 0.982 87 D CA 1.057 55.093 54.000 0.060 0.000 0.828 87 D CB -0.291 40.544 40.800 0.058 0.000 0.967 87 D HN 0.460 nan 8.370 nan 0.000 0.464 88 I N 0.223 120.673 120.570 -0.200 0.000 2.233 88 I HA -0.272 3.897 4.170 -0.000 0.000 0.243 88 I C 2.131 178.124 176.117 -0.206 0.000 1.093 88 I CA 0.827 61.978 61.300 -0.248 0.000 1.380 88 I CB -0.193 37.600 38.000 -0.346 0.000 1.067 88 I HN -0.054 nan 8.210 nan 0.000 0.413 89 Y N 0.674 120.923 120.300 -0.085 0.000 2.224 89 Y HA -0.250 4.300 4.550 -0.000 0.000 0.289 89 Y C 2.552 178.308 175.900 -0.240 0.000 1.146 89 Y CA 1.295 59.323 58.100 -0.120 0.000 1.182 89 Y CB -0.835 37.597 38.460 -0.046 0.000 0.983 89 Y HN 0.187 nan 8.280 nan 0.000 0.524 90 E N 0.511 120.632 120.200 -0.131 0.000 2.110 90 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 90 E C 1.301 177.655 176.600 -0.409 0.000 0.988 90 E CA 1.676 57.848 56.400 -0.379 0.000 0.804 90 E CB -0.232 29.048 29.700 -0.700 0.000 0.745 90 E HN 0.324 nan 8.360 nan 0.000 0.458 91 D N -0.044 120.188 120.400 -0.280 0.000 2.277 91 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 91 D C 1.001 177.191 176.300 -0.182 0.000 0.962 91 D CA 0.614 54.488 54.000 -0.210 0.000 0.865 91 D CB 0.094 40.802 40.800 -0.152 0.000 0.939 91 D HN 0.254 nan 8.370 nan 0.000 0.510 92 E N -0.369 119.722 120.200 -0.182 0.000 2.481 92 E HA 0.194 4.544 4.350 -0.000 0.000 0.198 92 E C 1.043 177.537 176.600 -0.177 0.000 1.027 92 E CA 0.142 56.460 56.400 -0.137 0.000 0.900 92 E CB 0.787 30.440 29.700 -0.078 0.000 0.993 92 E HN 0.194 nan 8.360 nan 0.000 0.482 93 G N 2.241 110.831 108.800 -0.349 0.000 2.198 93 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 93 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 93 G C 0.205 174.988 174.900 -0.194 0.000 1.042 93 G CA 0.101 44.948 45.100 -0.421 0.000 0.791 93 G HN 0.245 nan 8.290 nan 0.000 0.502 94 I N 0.434 120.893 120.570 -0.184 0.000 2.331 94 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 94 I C 0.953 177.052 176.117 -0.031 0.000 0.998 94 I CA -0.899 60.343 61.300 -0.098 0.000 1.267 94 I CB 1.561 39.518 38.000 -0.073 0.000 1.386 94 I HN 0.179 nan 8.210 nan 0.000 0.476 95 L N 7.725 128.953 121.223 0.008 0.000 2.477 95 L HA 0.254 4.594 4.340 -0.000 0.000 0.272 95 L C -0.309 176.518 176.870 -0.072 0.000 1.157 95 L CA 0.479 55.352 54.840 0.055 0.000 0.889 95 L CB 0.258 42.405 42.059 0.147 0.000 1.158 95 L HN 0.663 nan 8.230 nan 0.000 0.473 96 M N 7.081 126.649 119.600 -0.053 0.000 2.197 96 M HA 0.473 4.953 4.480 -0.000 0.000 0.301 96 M C -1.543 174.747 176.300 -0.017 0.000 0.987 96 M CA -0.487 54.750 55.300 -0.105 0.000 0.921 96 M CB 1.451 34.012 32.600 -0.065 0.000 1.569 96 M HN 0.542 nan 8.290 nan 0.000 0.431 97 I N 3.003 123.554 120.570 -0.031 0.000 2.382 97 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 97 I C -0.156 175.976 176.117 0.025 0.000 1.007 97 I CA -0.468 60.834 61.300 0.003 0.000 1.142 97 I CB 1.993 39.983 38.000 -0.017 0.000 1.289 97 I HN 0.572 nan 8.210 nan 0.000 0.453 98 S N 7.902 123.639 115.700 0.063 0.000 2.452 98 S HA 0.393 4.863 4.470 -0.000 0.000 0.284 98 S C -1.533 173.109 174.600 0.069 0.000 1.171 98 S CA -1.382 56.853 58.200 0.059 0.000 1.064 98 S CB 0.899 64.147 63.200 0.080 0.000 0.967 98 S HN 0.450 nan 8.310 nan 0.000 0.484 99 P HA 0.258 nan 4.420 nan 0.000 0.255 99 P C 0.808 178.179 177.300 0.118 0.000 1.248 99 P CA 0.179 63.342 63.100 0.104 0.000 0.807 99 P CB 0.245 31.996 31.700 0.085 0.000 1.150 100 G N -0.333 108.452 108.800 -0.026 0.000 2.759 100 G HA2 0.350 4.310 3.960 -0.000 0.000 0.197 100 G HA3 0.350 4.310 3.960 -0.000 0.000 0.197 100 G C 0.408 175.217 174.900 -0.152 0.000 1.067 100 G CA 0.325 45.275 45.100 -0.250 0.000 0.742 100 G HN 0.360 nan 8.290 nan 0.000 0.651 101 A N 1.123 123.917 122.820 -0.042 0.000 2.454 101 A HA 0.515 4.835 4.320 -0.000 0.000 0.260 101 A C 1.288 178.907 177.584 0.058 0.000 1.106 101 A CA 0.939 52.980 52.037 0.007 0.000 0.780 101 A CB 0.282 19.306 19.000 0.039 0.000 1.044 101 A HN 0.536 nan 8.150 nan 0.000 0.498 102 T N -0.443 114.177 114.554 0.109 0.000 2.975 102 T HA 0.109 4.459 4.350 -0.000 0.000 0.257 102 T C 0.588 175.354 174.700 0.111 0.000 1.003 102 T CA -0.111 62.071 62.100 0.137 0.000 0.932 102 T CB -0.344 68.662 68.868 0.230 0.000 1.087 102 T HN 0.631 nan 8.240 nan 0.000 0.512 103 N N 2.982 121.751 118.700 0.115 0.000 2.447 103 N HA 0.068 4.808 4.740 -0.000 0.000 0.263 103 N C -1.838 173.692 175.510 0.033 0.000 1.226 103 N CA -1.086 52.001 53.050 0.061 0.000 0.906 103 N CB 1.567 40.093 38.487 0.064 0.000 1.060 103 N HN 0.016 nan 8.380 nan 0.000 0.468 104 P HA -0.102 nan 4.420 nan 0.000 0.220 104 P C 0.803 178.099 177.300 -0.007 0.000 1.148 104 P CA 0.962 64.067 63.100 0.008 0.000 0.803 104 P CB 0.229 31.927 31.700 -0.002 0.000 0.782 105 E N -0.630 119.559 120.200 -0.019 0.000 2.265 105 E HA -0.175 4.174 4.350 -0.000 0.000 0.196 105 E C 1.755 178.312 176.600 -0.073 0.000 0.996 105 E CA 0.304 56.677 56.400 -0.045 0.000 0.832 105 E CB -0.458 29.217 29.700 -0.043 0.000 0.756 105 E HN 0.056 nan 8.360 nan 0.000 0.491 106 L N 0.784 121.981 121.223 -0.044 0.000 2.013 106 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 106 L C 2.130 178.949 176.870 -0.086 0.000 1.073 106 L CA 2.388 57.197 54.840 -0.051 0.000 0.753 106 L CB -0.501 41.567 42.059 0.016 0.000 0.890 106 L HN 0.171 nan 8.230 nan 0.000 0.432 107 T N -4.185 110.347 114.554 -0.037 0.000 3.214 107 T HA 0.183 4.533 4.350 -0.000 0.000 0.264 107 T C 0.956 175.638 174.700 -0.031 0.000 1.012 107 T CA -0.209 61.882 62.100 -0.016 0.000 0.901 107 T CB -0.060 68.836 68.868 0.048 0.000 1.070 107 T HN 0.436 nan 8.240 nan 0.000 0.561 108 Q N 0.728 120.484 119.800 -0.073 0.000 2.186 108 Q HA 0.339 4.679 4.340 -0.000 0.000 0.241 108 Q C 0.677 176.626 176.000 -0.084 0.000 0.849 108 Q CA -0.188 55.582 55.803 -0.055 0.000 1.053 108 Q CB 0.473 29.185 28.738 -0.043 0.000 1.146 108 Q HN 0.441 nan 8.270 nan 0.000 0.475 109 R N -1.151 119.263 120.500 -0.143 0.000 2.616 109 R HA 0.191 4.531 4.340 -0.000 0.000 0.427 109 R C 0.502 176.785 176.300 -0.030 0.000 1.030 109 R CA 0.197 56.195 56.100 -0.170 0.000 1.133 109 R CB 1.201 31.247 30.300 -0.423 0.000 1.444 109 R HN 0.253 nan 8.270 nan 0.000 0.578 110 G N 1.139 109.966 108.800 0.045 0.000 2.198 110 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 110 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 110 G C -0.325 174.755 174.900 0.300 0.000 1.025 110 G CA 0.105 45.290 45.100 0.142 0.000 0.769 110 G HN 0.202 nan 8.290 nan 0.000 0.507 111 Y N 0.066 120.399 120.300 0.056 0.000 2.319 111 Y HA 0.357 4.907 4.550 -0.000 0.000 0.328 111 Y C 1.569 177.515 175.900 0.077 0.000 1.133 111 Y CA -1.004 57.145 58.100 0.082 0.000 1.265 111 Y CB 1.103 39.616 38.460 0.089 0.000 1.218 111 Y HN 0.254 nan 8.280 nan 0.000 0.508 112 Q N 1.541 121.467 119.800 0.210 0.000 2.384 112 Q HA -0.004 4.336 4.340 -0.000 0.000 0.207 112 Q C 0.398 176.334 176.000 -0.106 0.000 0.904 112 Q CA 0.586 56.407 55.803 0.030 0.000 0.933 112 Q CB 0.344 29.045 28.738 -0.061 0.000 1.077 112 Q HN 0.864 nan 8.270 nan 0.000 0.522 113 H N -0.768 118.323 119.070 0.035 0.000 2.586 113 H HA 0.198 4.754 4.556 -0.000 0.000 0.273 113 H C 0.027 175.377 175.328 0.037 0.000 0.997 113 H CA -0.055 56.002 56.048 0.016 0.000 1.177 113 H CB 0.843 30.603 29.762 -0.003 0.000 1.471 113 H HN -0.014 nan 8.280 nan 0.000 0.538 114 I N 1.414 122.094 120.570 0.184 0.000 2.392 114 I HA 0.347 4.517 4.170 -0.000 0.000 0.295 114 I C 0.051 176.218 176.117 0.083 0.000 0.985 114 I CA -0.340 61.057 61.300 0.163 0.000 1.221 114 I CB 0.909 39.062 38.000 0.254 0.000 1.366 114 I HN 0.157 nan 8.210 nan 0.000 0.467 115 M N 5.782 125.415 119.600 0.055 0.000 2.843 115 M HA 0.624 5.103 4.480 -0.000 0.000 0.273 115 M C -0.914 175.455 176.300 0.115 0.000 1.286 115 M CA -0.892 54.432 55.300 0.039 0.000 0.807 115 M CB 3.693 36.199 32.600 -0.156 0.000 1.684 115 M HN 0.551 nan 8.290 nan 0.000 0.458 116 R N -1.260 119.378 120.500 0.230 0.000 2.629 116 R HA 0.537 4.877 4.340 -0.000 0.000 0.266 116 R C -0.605 175.902 176.300 0.345 0.000 1.051 116 R CA -0.528 55.708 56.100 0.225 0.000 0.895 116 R CB 1.207 31.592 30.300 0.141 0.000 1.246 116 R HN 0.792 nan 8.270 nan 0.000 0.459 117 T N -1.647 113.056 114.554 0.249 0.000 3.022 117 T HA 0.316 4.666 4.350 -0.000 0.000 0.250 117 T C 0.981 175.708 174.700 0.044 0.000 1.060 117 T CA 0.287 62.510 62.100 0.205 0.000 1.013 117 T CB 0.308 69.315 68.868 0.232 0.000 0.982 117 T HN 0.686 nan 8.240 nan 0.000 0.508 118 A N 1.225 124.047 122.820 0.003 0.000 2.366 118 A HA 0.689 5.009 4.320 -0.000 0.000 0.249 118 A C 1.092 178.351 177.584 -0.541 0.000 1.084 118 A CA -0.143 51.793 52.037 -0.168 0.000 0.794 118 A CB -0.334 18.702 19.000 0.060 0.000 1.034 118 A HN 0.502 nan 8.150 nan 0.000 0.491 119 G N -0.908 107.240 108.800 -1.087 0.000 2.525 119 G HA2 0.488 4.448 3.960 -0.000 0.000 0.276 119 G HA3 0.488 4.448 3.960 -0.000 0.000 0.276 119 G C -0.386 174.478 174.900 -0.060 0.000 1.388 119 G CA -0.610 43.964 45.100 -0.877 0.000 1.050 119 G HN 0.691 nan 8.290 nan 0.000 0.520 120 L N -0.828 120.505 121.223 0.183 0.000 2.362 120 L HA 0.334 4.674 4.340 -0.000 0.000 0.271 120 L C 0.117 177.054 176.870 0.112 0.000 1.002 120 L CA -0.780 54.142 54.840 0.136 0.000 0.818 120 L CB 2.497 44.620 42.059 0.108 0.000 1.298 120 L HN 0.432 nan 8.230 nan 0.000 0.420 121 D N -0.454 119.958 120.400 0.020 0.000 2.347 121 D HA -0.069 4.571 4.640 -0.000 0.000 0.213 121 D C 1.772 178.030 176.300 -0.070 0.000 0.985 121 D CA 0.793 54.743 54.000 -0.083 0.000 0.879 121 D CB 0.361 41.099 40.800 -0.105 0.000 0.919 121 D HN 0.572 nan 8.370 nan 0.000 0.526 122 S N -0.951 114.739 115.700 -0.016 0.000 2.515 122 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 122 S C 1.905 176.513 174.600 0.013 0.000 0.987 122 S CA 0.510 58.704 58.200 -0.010 0.000 0.936 122 S CB 0.345 63.550 63.200 0.008 0.000 0.766 122 S HN 0.000 nan 8.310 nan 0.000 0.528 123 S N 0.747 116.474 115.700 0.046 0.000 2.566 123 S HA 0.130 4.600 4.470 -0.000 0.000 0.234 123 S C 1.924 176.542 174.600 0.029 0.000 1.075 123 S CA 0.299 58.557 58.200 0.097 0.000 0.926 123 S CB -0.278 63.066 63.200 0.240 0.000 0.811 123 S HN 0.612 nan 8.310 nan 0.000 0.518 124 Q N 0.741 120.447 119.800 -0.158 0.000 2.084 124 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 124 Q C 1.923 177.793 176.000 -0.216 0.000 0.978 124 Q CA 1.951 57.482 55.803 -0.453 0.000 0.844 124 Q CB -0.744 27.423 28.738 -0.952 0.000 0.898 124 Q HN 0.575 nan 8.270 nan 0.000 0.426 125 G N 0.867 109.559 108.800 -0.179 0.000 2.484 125 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 125 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 125 G C -0.952 173.872 174.900 -0.126 0.000 1.219 125 G CA 0.741 45.737 45.100 -0.172 0.000 0.791 125 G HN 0.406 nan 8.290 nan 0.000 0.550 126 P HA -0.067 nan 4.420 nan 0.000 0.217 126 P C 1.930 179.226 177.300 -0.008 0.000 1.148 126 P CA 1.621 64.695 63.100 -0.043 0.000 0.828 126 P CB -0.182 31.506 31.700 -0.019 0.000 0.783 127 T N -0.961 113.602 114.554 0.015 0.000 2.777 127 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 127 T C 1.875 176.625 174.700 0.083 0.000 1.040 127 T CA 1.517 63.656 62.100 0.064 0.000 1.141 127 T CB -0.822 68.109 68.868 0.107 0.000 0.868 127 T HN 0.045 nan 8.240 nan 0.000 0.444 128 A N 1.548 124.402 122.820 0.057 0.000 1.883 128 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 128 A C 2.638 180.269 177.584 0.079 0.000 1.186 128 A CA 1.965 54.069 52.037 0.112 0.000 0.624 128 A CB -1.178 17.880 19.000 0.097 0.000 0.822 128 A HN 0.502 nan 8.150 nan 0.000 0.444 129 A N -0.109 122.695 122.820 -0.027 0.000 1.902 129 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 129 A C 2.140 179.708 177.584 -0.027 0.000 1.181 129 A CA 2.178 54.180 52.037 -0.057 0.000 0.623 129 A CB -0.508 18.439 19.000 -0.089 0.000 0.818 129 A HN 0.603 nan 8.150 nan 0.000 0.443 130 K N -1.945 118.460 120.400 0.009 0.000 2.057 130 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 130 K C 1.923 178.542 176.600 0.033 0.000 1.049 130 K CA 1.842 58.139 56.287 0.015 0.000 0.931 130 K CB -0.409 32.114 32.500 0.038 0.000 0.714 130 K HN 0.489 nan 8.250 nan 0.000 0.440 131 Y N 1.092 121.376 120.300 -0.027 0.000 2.242 131 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 131 Y C 1.716 177.576 175.900 -0.066 0.000 1.137 131 Y CA 1.398 59.485 58.100 -0.021 0.000 1.181 131 Y CB 0.044 38.520 38.460 0.026 0.000 0.989 131 Y HN 0.033 nan 8.280 nan 0.000 0.527 132 I N -0.714 119.827 120.570 -0.049 0.000 2.202 132 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 132 I C 2.131 178.071 176.117 -0.296 0.000 1.091 132 I CA 1.288 62.426 61.300 -0.270 0.000 1.368 132 I CB -0.348 37.456 38.000 -0.327 0.000 1.058 132 I HN 0.189 nan 8.210 nan 0.000 0.410 133 L N -0.127 120.976 121.223 -0.200 0.000 2.072 133 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 133 L C 2.222 178.992 176.870 -0.167 0.000 1.079 133 L CA 1.407 56.147 54.840 -0.168 0.000 0.752 133 L CB -0.312 41.678 42.059 -0.115 0.000 0.906 133 L HN 0.187 nan 8.230 nan 0.000 0.436 134 E N -1.622 118.471 120.200 -0.178 0.000 2.340 134 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 134 E C 1.558 178.023 176.600 -0.224 0.000 0.996 134 E CA 0.799 57.101 56.400 -0.163 0.000 0.869 134 E CB 0.487 30.118 29.700 -0.115 0.000 0.835 134 E HN 0.329 nan 8.360 nan 0.000 0.493 135 T N -1.034 113.299 114.554 -0.370 0.000 3.138 135 T HA 0.042 4.392 4.350 -0.000 0.000 0.245 135 T C 1.826 176.312 174.700 -0.356 0.000 0.982 135 T CA 0.145 61.979 62.100 -0.442 0.000 1.134 135 T CB 0.098 68.438 68.868 -0.880 0.000 1.032 135 T HN -0.107 nan 8.240 nan 0.000 0.442 136 V N 1.545 121.216 119.914 -0.406 0.000 2.379 136 V HA 0.018 4.138 4.120 -0.000 0.000 0.245 136 V C 0.601 176.578 176.094 -0.194 0.000 1.044 136 V CA 0.929 63.083 62.300 -0.243 0.000 1.036 136 V CB -0.859 30.814 31.823 -0.250 0.000 0.664 136 V HN 0.586 nan 8.190 nan 0.000 0.453 137 K N 0.169 120.431 120.400 -0.230 0.000 3.689 137 K HA -0.162 4.158 4.320 -0.000 0.000 0.276 137 K C -2.252 174.267 176.600 -0.135 0.000 0.932 137 K CA 0.228 56.413 56.287 -0.170 0.000 0.758 137 K CB -1.537 30.889 32.500 -0.123 0.000 1.500 137 K HN 0.500 nan 8.250 nan 0.000 0.448 138 P HA 0.073 nan 4.420 nan 0.000 0.279 138 P C 0.336 177.600 177.300 -0.060 0.000 1.252 138 P CA -0.343 62.701 63.100 -0.093 0.000 0.811 138 P CB 0.898 32.529 31.700 -0.114 0.000 1.035 139 Q N 0.482 120.271 119.800 -0.018 0.000 2.165 139 Q HA 0.070 4.410 4.340 -0.000 0.000 0.197 139 Q C 0.397 176.398 176.000 0.001 0.000 0.952 139 Q CA 1.215 57.012 55.803 -0.010 0.000 0.848 139 Q CB 0.362 29.102 28.738 0.003 0.000 0.931 139 Q HN 0.519 nan 8.270 nan 0.000 0.470 140 R N 0.081 120.592 120.500 0.018 0.000 2.510 140 R HA 0.531 4.871 4.340 -0.000 0.000 0.294 140 R C -0.948 175.373 176.300 0.034 0.000 1.056 140 R CA -0.217 55.898 56.100 0.026 0.000 0.918 140 R CB 1.613 31.934 30.300 0.036 0.000 1.187 140 R HN -0.020 nan 8.270 nan 0.000 0.437 141 I N 1.905 122.488 120.570 0.021 0.000 2.441 141 I HA 0.622 4.792 4.170 -0.000 0.000 0.295 141 I C -0.078 175.971 176.117 -0.113 0.000 0.994 141 I CA -0.727 60.600 61.300 0.045 0.000 1.144 141 I CB 2.094 40.149 38.000 0.093 0.000 1.314 141 I HN 0.599 nan 8.210 nan 0.000 0.445 142 A N 6.913 129.593 122.820 -0.234 0.000 2.380 142 A HA 0.905 5.225 4.320 -0.000 0.000 0.315 142 A C -0.866 176.552 177.584 -0.277 0.000 1.101 142 A CA -0.529 51.170 52.037 -0.563 0.000 0.771 142 A CB 1.153 19.513 19.000 -1.066 0.000 1.287 142 A HN 0.648 nan 8.150 nan 0.000 0.436 143 I N 2.614 123.046 120.570 -0.229 0.000 2.466 143 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 143 I C -1.012 175.006 176.117 -0.164 0.000 1.026 143 I CA -0.402 60.874 61.300 -0.040 0.000 1.078 143 I CB 1.638 39.729 38.000 0.153 0.000 1.249 143 I HN 0.403 nan 8.210 nan 0.000 0.429 144 I N 5.326 125.869 120.570 -0.046 0.000 2.785 144 I HA 0.541 4.711 4.170 -0.000 0.000 0.302 144 I C -0.556 175.545 176.117 -0.026 0.000 1.069 144 I CA -0.586 60.705 61.300 -0.015 0.000 1.045 144 I CB 1.836 39.950 38.000 0.189 0.000 1.236 144 I HN 0.723 nan 8.210 nan 0.000 0.429 145 H N 0.348 119.315 119.070 -0.172 0.000 2.990 145 H HA 0.480 5.036 4.556 -0.000 0.000 0.336 145 H C -0.946 174.337 175.328 -0.075 0.000 1.306 145 H CA -0.815 55.055 56.048 -0.298 0.000 1.118 145 H CB 1.061 30.664 29.762 -0.265 0.000 1.856 145 H HN 0.443 nan 8.280 nan 0.000 0.538 146 D N -0.058 120.317 120.400 -0.041 0.000 2.358 146 D HA 0.082 4.722 4.640 -0.000 0.000 0.224 146 D C -0.062 176.303 176.300 0.109 0.000 1.123 146 D CA -0.389 53.650 54.000 0.066 0.000 0.833 146 D CB -0.107 40.783 40.800 0.150 0.000 0.946 146 D HN 0.744 nan 8.370 nan 0.000 0.505 147 K N -1.325 119.231 120.400 0.260 0.000 3.472 147 K HA -0.241 4.078 4.320 -0.000 0.000 0.315 147 K C -0.043 176.663 176.600 0.176 0.000 1.320 147 K CA 0.973 57.427 56.287 0.278 0.000 0.962 147 K CB -1.565 31.020 32.500 0.141 0.000 1.251 147 K HN 0.399 nan 8.250 nan 0.000 0.443 148 Q N 0.066 119.956 119.800 0.150 0.000 2.241 148 Q HA 0.242 4.582 4.340 -0.000 0.000 0.262 148 Q C 0.957 177.013 176.000 0.092 0.000 1.014 148 Q CA -0.555 55.322 55.803 0.123 0.000 0.885 148 Q CB 1.230 30.066 28.738 0.163 0.000 1.311 148 Q HN 0.191 nan 8.270 nan 0.000 0.461 149 Q N 0.390 120.245 119.800 0.092 0.000 2.096 149 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 149 Q C 1.505 177.539 176.000 0.058 0.000 0.982 149 Q CA 1.842 57.683 55.803 0.062 0.000 0.850 149 Q CB -0.016 28.762 28.738 0.066 0.000 0.901 149 Q HN 0.728 nan 8.270 nan 0.000 0.422 150 Y N -0.406 119.876 120.300 -0.030 0.000 2.109 150 Y HA -0.062 4.488 4.550 0.000 0.000 0.285 150 Y C 2.045 177.854 175.900 -0.152 0.000 1.131 150 Y CA 2.145 60.194 58.100 -0.085 0.000 1.121 150 Y CB -0.813 37.593 38.460 -0.090 0.000 0.987 150 Y HN 0.119 nan 8.280 nan 0.000 0.495 151 G N -0.608 108.010 108.800 -0.304 0.000 2.403 151 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 151 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 151 G C 1.560 176.300 174.900 -0.267 0.000 1.154 151 G CA 0.730 45.568 45.100 -0.436 0.000 0.784 151 G HN 0.524 nan 8.290 nan 0.000 0.538 152 E N 0.242 120.350 120.200 -0.153 0.000 2.072 152 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 152 E C 2.645 179.136 176.600 -0.182 0.000 0.985 152 E CA 0.857 57.119 56.400 -0.231 0.000 0.801 152 E CB -0.435 29.147 29.700 -0.198 0.000 0.750 152 E HN 0.305 nan 8.360 nan 0.000 0.452 153 G N 1.184 109.890 108.800 -0.157 0.000 2.440 153 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 153 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 153 G C 1.546 176.345 174.900 -0.168 0.000 1.154 153 G CA 0.704 45.719 45.100 -0.141 0.000 0.767 153 G HN 0.217 nan 8.290 nan 0.000 0.552 154 L N 0.464 121.541 121.223 -0.243 0.000 2.156 154 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 154 L C 3.339 180.122 176.870 -0.145 0.000 1.095 154 L CA 0.815 55.518 54.840 -0.228 0.000 0.770 154 L CB -0.201 41.666 42.059 -0.321 0.000 0.914 154 L HN 0.308 nan 8.230 nan 0.000 0.439 155 A N -0.047 122.734 122.820 -0.065 0.000 1.898 155 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 155 A C 2.354 180.008 177.584 0.116 0.000 1.181 155 A CA 1.257 53.328 52.037 0.057 0.000 0.620 155 A CB -0.392 18.644 19.000 0.061 0.000 0.819 155 A HN 0.293 nan 8.150 nan 0.000 0.442 156 R N -0.646 119.887 120.500 0.055 0.000 2.115 156 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 156 R C 2.553 178.792 176.300 -0.102 0.000 1.111 156 R CA 1.271 57.342 56.100 -0.048 0.000 0.976 156 R CB -0.325 29.908 30.300 -0.112 0.000 0.870 156 R HN 0.571 nan 8.270 nan 0.000 0.445 157 S N 0.305 115.935 115.700 -0.117 0.000 2.355 157 S HA -0.078 4.392 4.470 -0.000 0.000 0.222 157 S C 2.002 176.507 174.600 -0.158 0.000 1.031 157 S CA 1.049 59.169 58.200 -0.134 0.000 0.993 157 S CB -0.013 63.101 63.200 -0.144 0.000 0.859 157 S HN 0.090 nan 8.310 nan 0.000 0.453 158 V N 1.958 121.735 119.914 -0.228 0.000 2.427 158 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 158 V C 2.675 178.672 176.094 -0.162 0.000 1.051 158 V CA 2.074 64.200 62.300 -0.290 0.000 1.048 158 V CB -0.834 30.595 31.823 -0.658 0.000 0.666 158 V HN 0.587 nan 8.190 nan 0.000 0.456 159 Q N -0.140 119.606 119.800 -0.090 0.000 2.050 159 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 159 Q C 1.981 177.930 176.000 -0.085 0.000 0.980 159 Q CA 2.141 57.918 55.803 -0.045 0.000 0.840 159 Q CB -0.112 28.608 28.738 -0.030 0.000 0.898 159 Q HN 0.600 nan 8.270 nan 0.000 0.424 160 D N -0.574 119.763 120.400 -0.105 0.000 2.117 160 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 160 D C 1.712 177.963 176.300 -0.082 0.000 0.987 160 D CA 1.435 55.376 54.000 -0.097 0.000 0.829 160 D CB -0.594 40.147 40.800 -0.099 0.000 0.961 160 D HN 0.486 nan 8.370 nan 0.000 0.460 161 G N 0.482 109.229 108.800 -0.088 0.000 2.422 161 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.218 161 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.218 161 G C 1.776 176.632 174.900 -0.074 0.000 1.146 161 G CA 0.309 45.362 45.100 -0.079 0.000 0.769 161 G HN 0.254 nan 8.290 nan 0.000 0.547 162 L N -0.319 120.857 121.223 -0.078 0.000 2.109 162 L HA 0.047 4.387 4.340 -0.000 0.000 0.207 162 L C 2.885 179.721 176.870 -0.058 0.000 1.086 162 L CA 0.943 55.741 54.840 -0.070 0.000 0.760 162 L CB -0.229 41.791 42.059 -0.064 0.000 0.910 162 L HN 0.135 nan 8.230 nan 0.000 0.437 163 K N 0.075 120.442 120.400 -0.056 0.000 2.211 163 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 163 K C 2.169 178.741 176.600 -0.047 0.000 1.050 163 K CA 1.053 57.310 56.287 -0.050 0.000 0.945 163 K CB -0.110 32.355 32.500 -0.058 0.000 0.732 163 K HN 0.266 nan 8.250 nan 0.000 0.451 164 A N 1.234 124.024 122.820 -0.050 0.000 1.930 164 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 164 A C 2.108 179.668 177.584 -0.041 0.000 1.175 164 A CA 1.710 53.721 52.037 -0.044 0.000 0.627 164 A CB -0.308 18.665 19.000 -0.045 0.000 0.815 164 A HN 0.293 nan 8.150 nan 0.000 0.443 165 A N -0.854 121.938 122.820 -0.045 0.000 2.307 165 A HA 0.236 4.556 4.320 -0.000 0.000 0.218 165 A C 0.643 178.202 177.584 -0.042 0.000 1.228 165 A CA 0.325 52.335 52.037 -0.045 0.000 0.857 165 A CB -0.537 18.431 19.000 -0.053 0.000 0.897 165 A HN 0.550 nan 8.150 nan 0.000 0.495 166 N N -1.179 117.498 118.700 -0.039 0.000 2.725 166 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 166 N C 0.368 175.858 175.510 -0.033 0.000 1.103 166 N CA 0.678 53.708 53.050 -0.032 0.000 0.707 166 N CB -1.552 36.918 38.487 -0.027 0.000 1.043 166 N HN 0.741 nan 8.380 nan 0.000 0.553 167 A N 0.864 123.659 122.820 -0.041 0.000 2.425 167 A HA 0.154 4.474 4.320 -0.000 0.000 0.242 167 A C 0.825 178.393 177.584 -0.027 0.000 1.077 167 A CA -0.120 51.891 52.037 -0.043 0.000 0.781 167 A CB 0.244 19.207 19.000 -0.062 0.000 1.020 167 A HN 0.440 nan 8.150 nan 0.000 0.494 168 N N 1.585 120.272 118.700 -0.021 0.000 2.739 168 N HA 0.267 5.007 4.740 -0.000 0.000 0.266 168 N C -0.932 174.581 175.510 0.005 0.000 1.168 168 N CA -0.400 52.649 53.050 -0.002 0.000 1.055 168 N CB 0.063 38.551 38.487 0.002 0.000 1.393 168 N HN 0.330 nan 8.380 nan 0.000 0.514 169 V N 4.407 124.327 119.914 0.010 0.000 2.370 169 V HA -0.000 4.120 4.120 -0.000 0.000 0.257 169 V C 1.444 177.564 176.094 0.042 0.000 1.064 169 V CA -0.216 62.095 62.300 0.018 0.000 0.975 169 V CB 0.913 32.754 31.823 0.030 0.000 1.067 169 V HN 0.464 nan 8.190 nan 0.000 0.485 170 V N 5.482 125.416 119.914 0.034 0.000 2.453 170 V HA -0.001 4.119 4.120 -0.000 0.000 0.247 170 V C 0.533 176.786 176.094 0.264 0.000 1.048 170 V CA 1.644 64.019 62.300 0.126 0.000 1.049 170 V CB -0.746 31.171 31.823 0.158 0.000 0.672 170 V HN 0.853 nan 8.190 nan 0.000 0.457 171 F N -2.770 117.243 119.950 0.106 0.000 2.693 171 F HA 0.688 5.214 4.527 -0.001 0.000 0.309 171 F C -1.473 174.453 175.800 0.211 0.000 1.129 171 F CA -2.152 55.932 58.000 0.139 0.000 0.948 171 F CB 1.580 40.640 39.000 0.101 0.000 1.315 171 F HN -0.147 nan 8.300 nan 0.000 0.447 172 F N 2.019 122.145 119.950 0.293 0.000 2.547 172 F HA 0.723 5.250 4.527 0.000 0.000 0.316 172 F C -1.581 174.409 175.800 0.318 0.000 1.121 172 F CA -0.210 57.917 58.000 0.211 0.000 0.911 172 F CB 1.429 40.506 39.000 0.130 0.000 1.179 172 F HN 0.747 nan 8.300 nan 0.000 0.443 173 D N 2.763 123.106 120.400 -0.095 0.000 2.706 173 D HA 0.439 5.079 4.640 -0.000 0.000 0.225 173 D C -1.044 175.092 176.300 -0.274 0.000 1.241 173 D CA -0.279 53.734 54.000 0.021 0.000 0.784 173 D CB 2.286 43.199 40.800 0.188 0.000 1.521 173 D HN 0.844 nan 8.370 nan 0.000 0.461 174 G N 0.849 109.437 108.800 -0.352 0.000 2.371 174 G HA2 0.617 4.577 3.960 -0.000 0.000 0.326 174 G HA3 0.617 4.577 3.960 -0.000 0.000 0.326 174 G C -0.020 174.732 174.900 -0.248 0.000 1.127 174 G CA -0.560 44.089 45.100 -0.752 0.000 0.885 174 G HN 0.496 nan 8.290 nan 0.000 0.477 175 I N -1.407 119.075 120.570 -0.146 0.000 2.822 175 I HA 0.681 4.851 4.170 -0.000 0.000 0.312 175 I C 0.149 176.273 176.117 0.011 0.000 1.011 175 I CA -0.846 60.461 61.300 0.011 0.000 1.105 175 I CB 1.844 39.962 38.000 0.196 0.000 1.291 175 I HN 0.255 nan 8.210 nan 0.000 0.474 176 T N 3.269 117.824 114.554 0.002 0.000 2.817 176 T HA 0.591 4.941 4.350 -0.000 0.000 0.293 176 T C 0.229 174.956 174.700 0.044 0.000 0.964 176 T CA -0.291 61.815 62.100 0.010 0.000 1.085 176 T CB 0.866 69.720 68.868 -0.023 0.000 0.921 176 T HN 0.868 nan 8.240 nan 0.000 0.502 177 A N 2.328 125.197 122.820 0.081 0.000 2.520 177 A HA 0.536 4.856 4.320 -0.000 0.000 0.245 177 A C 1.538 179.156 177.584 0.055 0.000 1.072 177 A CA 0.307 52.409 52.037 0.108 0.000 0.761 177 A CB -0.719 18.361 19.000 0.133 0.000 1.004 177 A HN 1.520 nan 8.150 nan 0.000 0.499 178 G N 1.232 110.062 108.800 0.049 0.000 2.195 178 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.224 178 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.224 178 G C 0.148 175.024 174.900 -0.040 0.000 0.990 178 G CA 0.361 45.466 45.100 0.010 0.000 0.639 178 G HN 1.123 nan 8.290 nan 0.000 0.514 179 E N 1.164 121.309 120.200 -0.092 0.000 2.366 179 E HA 0.463 4.813 4.350 -0.000 0.000 0.266 179 E C 1.485 177.896 176.600 -0.316 0.000 1.015 179 E CA 0.041 56.274 56.400 -0.279 0.000 0.906 179 E CB 0.527 29.923 29.700 -0.507 0.000 0.979 179 E HN 0.211 nan 8.360 nan 0.000 0.443 180 K N 2.883 123.130 120.400 -0.254 0.000 2.244 180 K HA 0.031 4.351 4.320 -0.000 0.000 0.200 180 K C -0.149 176.347 176.600 -0.173 0.000 1.052 180 K CA 0.285 56.491 56.287 -0.135 0.000 0.980 180 K CB 0.303 32.762 32.500 -0.068 0.000 0.838 180 K HN 0.475 nan 8.250 nan 0.000 0.481 181 D N 0.071 120.300 120.400 -0.287 0.000 2.412 181 D HA 0.139 4.779 4.640 -0.000 0.000 0.224 181 D C -0.474 175.629 176.300 -0.328 0.000 1.093 181 D CA -0.476 53.407 54.000 -0.194 0.000 0.850 181 D CB 0.208 40.933 40.800 -0.124 0.000 1.046 181 D HN -0.154 nan 8.370 nan 0.000 0.507 182 F N 1.515 121.445 119.950 -0.033 0.000 2.645 182 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 182 F C 2.395 178.188 175.800 -0.012 0.000 1.115 182 F CA -0.164 57.819 58.000 -0.029 0.000 1.355 182 F CB 0.043 39.013 39.000 -0.050 0.000 1.026 182 F HN 0.343 nan 8.300 nan 0.000 0.536 183 S N 0.132 115.891 115.700 0.097 0.000 2.400 183 S HA -0.249 4.221 4.470 -0.000 0.000 0.232 183 S C 2.290 176.926 174.600 0.061 0.000 1.025 183 S CA 1.100 59.343 58.200 0.071 0.000 0.993 183 S CB -0.544 62.676 63.200 0.033 0.000 0.808 183 S HN 0.292 nan 8.310 nan 0.000 0.478 184 A N 1.533 124.378 122.820 0.042 0.000 1.929 184 A HA 0.225 4.545 4.320 -0.000 0.000 0.216 184 A C 2.184 179.798 177.584 0.049 0.000 1.176 184 A CA 1.215 53.268 52.037 0.026 0.000 0.628 184 A CB -0.742 18.257 19.000 -0.002 0.000 0.816 184 A HN 0.528 nan 8.150 nan 0.000 0.444 185 L N -0.065 121.221 121.223 0.106 0.000 2.017 185 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 185 L C 1.996 178.958 176.870 0.153 0.000 1.073 185 L CA 1.710 56.642 54.840 0.153 0.000 0.745 185 L CB -0.396 41.816 42.059 0.254 0.000 0.894 185 L HN 0.300 nan 8.230 nan 0.000 0.432 186 I N 0.288 120.946 120.570 0.146 0.000 2.286 186 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 186 I C 2.655 178.830 176.117 0.097 0.000 1.115 186 I CA 1.395 62.772 61.300 0.128 0.000 1.392 186 I CB -1.959 36.106 38.000 0.110 0.000 1.065 186 I HN 0.394 nan 8.210 nan 0.000 0.418 187 A N 0.489 123.352 122.820 0.072 0.000 1.930 187 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 187 A C 2.543 180.151 177.584 0.040 0.000 1.175 187 A CA 1.366 53.431 52.037 0.047 0.000 0.627 187 A CB -0.574 18.442 19.000 0.027 0.000 0.815 187 A HN 0.342 nan 8.150 nan 0.000 0.443 188 R N -0.375 120.144 120.500 0.032 0.000 2.115 188 R HA 0.042 4.382 4.340 -0.000 0.000 0.226 188 R C 1.770 178.131 176.300 0.103 0.000 1.100 188 R CA 0.951 57.048 56.100 -0.005 0.000 0.980 188 R CB -0.309 29.906 30.300 -0.142 0.000 0.875 188 R HN 0.525 nan 8.270 nan 0.000 0.445 189 L N 0.389 121.712 121.223 0.166 0.000 2.093 189 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 189 L C 2.427 179.368 176.870 0.118 0.000 1.085 189 L CA 1.407 56.358 54.840 0.185 0.000 0.755 189 L CB -0.294 41.853 42.059 0.146 0.000 0.904 189 L HN 0.116 nan 8.230 nan 0.000 0.435 190 K N 0.540 120.994 120.400 0.090 0.000 2.026 190 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 190 K C 2.191 178.827 176.600 0.060 0.000 1.048 190 K CA 1.650 57.978 56.287 0.067 0.000 0.929 190 K CB -0.044 32.489 32.500 0.056 0.000 0.713 190 K HN 0.242 nan 8.250 nan 0.000 0.439 191 K N 0.637 121.069 120.400 0.055 0.000 2.103 191 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 191 K C 1.001 177.634 176.600 0.056 0.000 1.052 191 K CA 1.322 57.634 56.287 0.042 0.000 0.945 191 K CB 0.204 32.716 32.500 0.021 0.000 0.722 191 K HN -0.030 nan 8.250 nan 0.000 0.443 192 E N 1.404 121.657 120.200 0.088 0.000 2.437 192 E HA 0.031 4.381 4.350 -0.000 0.000 0.189 192 E C -0.523 176.140 176.600 0.105 0.000 1.054 192 E CA -0.115 56.355 56.400 0.117 0.000 0.874 192 E CB -0.010 29.816 29.700 0.211 0.000 1.011 192 E HN 0.332 nan 8.360 nan 0.000 0.474 193 N N 1.520 120.268 118.700 0.081 0.000 2.699 193 N HA -0.187 4.553 4.740 -0.000 0.000 0.256 193 N C -0.431 175.114 175.510 0.058 0.000 0.993 193 N CA 0.640 53.727 53.050 0.062 0.000 0.759 193 N CB -0.853 37.663 38.487 0.049 0.000 0.906 193 N HN 0.218 nan 8.380 nan 0.000 0.541 194 I N 1.654 122.260 120.570 0.060 0.000 2.379 194 I HA 0.018 4.188 4.170 -0.000 0.000 0.290 194 I C 1.714 177.827 176.117 -0.007 0.000 1.063 194 I CA 0.033 61.347 61.300 0.024 0.000 1.351 194 I CB 0.794 38.794 38.000 0.001 0.000 1.410 194 I HN 0.238 nan 8.210 nan 0.000 0.505 195 D N 5.339 125.749 120.400 0.016 0.000 2.349 195 D HA -0.024 4.616 4.640 -0.000 0.000 0.214 195 D C -0.006 176.331 176.300 0.062 0.000 1.063 195 D CA 0.157 54.175 54.000 0.029 0.000 0.847 195 D CB 0.517 41.349 40.800 0.053 0.000 0.933 195 D HN 0.303 nan 8.370 nan 0.000 0.513 196 F N 1.085 120.943 119.950 -0.152 0.000 2.588 196 F HA 0.384 4.910 4.527 -0.001 0.000 0.318 196 F C -1.815 173.833 175.800 -0.253 0.000 1.155 196 F CA -0.844 57.047 58.000 -0.182 0.000 0.967 196 F CB 1.996 40.946 39.000 -0.084 0.000 1.236 196 F HN -0.316 nan 8.300 nan 0.000 0.455 197 V N 6.538 125.824 119.914 -1.048 0.000 2.487 197 V HA 0.303 4.423 4.120 -0.000 0.000 0.298 197 V C -1.231 174.409 176.094 -0.756 0.000 1.028 197 V CA -0.885 60.955 62.300 -0.766 0.000 0.860 197 V CB 1.665 33.003 31.823 -0.809 0.000 0.991 197 V HN 0.677 nan 8.190 nan 0.000 0.427 198 Y N 5.133 125.224 120.300 -0.348 0.000 2.320 198 Y HA 0.569 5.119 4.550 -0.000 0.000 0.334 198 Y C -0.999 174.901 175.900 0.001 0.000 1.055 198 Y CA -0.663 57.372 58.100 -0.107 0.000 1.143 198 Y CB 1.209 39.725 38.460 0.094 0.000 1.193 198 Y HN 0.654 nan 8.280 nan 0.000 0.477 199 Y N 5.366 125.324 120.300 -0.570 0.000 2.338 199 Y HA 0.573 5.123 4.550 -0.000 0.000 0.328 199 Y C -0.136 175.505 175.900 -0.432 0.000 0.965 199 Y CA -1.295 56.608 58.100 -0.327 0.000 1.208 199 Y CB 1.169 39.496 38.460 -0.220 0.000 1.132 199 Y HN 0.802 nan 8.280 nan 0.000 0.469 200 G N 3.328 111.730 108.800 -0.663 0.000 2.356 200 G HA2 0.528 4.488 3.960 -0.000 0.000 0.300 200 G HA3 0.528 4.488 3.960 -0.000 0.000 0.300 200 G C -0.035 174.309 174.900 -0.926 0.000 1.107 200 G CA 0.323 45.084 45.100 -0.565 0.000 0.960 200 G HN 1.206 nan 8.290 nan 0.000 0.418 201 G N 1.280 109.660 108.800 -0.699 0.000 2.367 201 G HA2 0.394 4.354 3.960 -0.000 0.000 0.272 201 G HA3 0.394 4.354 3.960 -0.000 0.000 0.272 201 G C -1.646 173.136 174.900 -0.197 0.000 1.271 201 G CA -0.830 43.967 45.100 -0.505 0.000 0.893 201 G HN 0.451 nan 8.290 nan 0.000 0.485 202 Y N -0.755 119.715 120.300 0.283 0.000 2.631 202 Y HA 0.495 5.045 4.550 -0.000 0.000 0.328 202 Y C 1.557 177.559 175.900 0.171 0.000 1.118 202 Y CA -0.273 57.969 58.100 0.237 0.000 1.206 202 Y CB 0.777 39.282 38.460 0.074 0.000 1.337 202 Y HN 0.715 nan 8.280 nan 0.000 0.515 203 Y N -1.434 119.101 120.300 0.391 0.000 2.352 203 Y HA 0.085 4.635 4.550 0.000 0.000 0.292 203 Y C -1.448 174.495 175.900 0.072 0.000 1.136 203 Y CA 0.309 58.496 58.100 0.145 0.000 1.227 203 Y CB -2.189 36.297 38.460 0.043 0.000 0.991 203 Y HN 0.336 nan 8.280 nan 0.000 0.545 204 P HA -0.104 nan 4.420 nan 0.000 0.217 204 P C 1.018 178.337 177.300 0.031 0.000 1.150 204 P CA 1.996 65.080 63.100 -0.026 0.000 0.832 204 P CB 0.168 31.799 31.700 -0.115 0.000 0.787 205 E N -1.505 118.719 120.200 0.039 0.000 2.076 205 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 205 E C 1.927 178.294 176.600 -0.388 0.000 0.979 205 E CA 0.813 57.207 56.400 -0.010 0.000 0.807 205 E CB -0.919 28.852 29.700 0.118 0.000 0.761 205 E HN 0.066 nan 8.360 nan 0.000 0.454 206 M N 0.273 119.662 119.600 -0.353 0.000 2.080 206 M HA -0.051 4.429 4.480 -0.000 0.000 0.260 206 M C 2.016 178.087 176.300 -0.382 0.000 1.068 206 M CA 2.146 57.171 55.300 -0.457 0.000 1.109 206 M CB -0.841 31.654 32.600 -0.176 0.000 1.342 206 M HN 0.165 nan 8.290 nan 0.000 0.405 207 G N -0.709 107.974 108.800 -0.195 0.000 2.418 207 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 207 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 207 G C 1.427 176.221 174.900 -0.178 0.000 1.158 207 G CA 0.716 45.726 45.100 -0.149 0.000 0.771 207 G HN 0.531 nan 8.290 nan 0.000 0.545 208 Q N -0.424 119.283 119.800 -0.155 0.000 2.079 208 Q HA 0.008 4.348 4.340 -0.000 0.000 0.200 208 Q C 2.465 178.306 176.000 -0.266 0.000 0.974 208 Q CA 0.994 56.742 55.803 -0.091 0.000 0.840 208 Q CB -0.387 28.436 28.738 0.143 0.000 0.898 208 Q HN 0.575 nan 8.270 nan 0.000 0.430 209 M N 0.374 119.581 119.600 -0.654 0.000 2.080 209 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 209 M C 2.009 177.925 176.300 -0.639 0.000 1.068 209 M CA 1.352 56.130 55.300 -0.871 0.000 1.109 209 M CB -0.017 31.900 32.600 -1.138 0.000 1.342 209 M HN 0.141 nan 8.290 nan 0.000 0.405 210 L N -0.699 120.134 121.223 -0.651 0.000 2.017 210 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 210 L C 2.729 179.402 176.870 -0.328 0.000 1.073 210 L CA 1.511 55.981 54.840 -0.617 0.000 0.745 210 L CB -0.762 41.012 42.059 -0.474 0.000 0.894 210 L HN 0.351 nan 8.230 nan 0.000 0.432 211 R N 0.083 120.452 120.500 -0.219 0.000 2.073 211 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 211 R C 2.306 178.557 176.300 -0.081 0.000 1.134 211 R CA 1.783 57.816 56.100 -0.112 0.000 0.952 211 R CB -0.139 30.120 30.300 -0.069 0.000 0.850 211 R HN 0.443 nan 8.270 nan 0.000 0.433 212 Q N -0.645 119.108 119.800 -0.079 0.000 2.224 212 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 212 Q C 2.016 178.005 176.000 -0.020 0.000 0.970 212 Q CA 1.220 57.010 55.803 -0.022 0.000 0.865 212 Q CB 0.042 28.798 28.738 0.030 0.000 0.922 212 Q HN 0.417 nan 8.270 nan 0.000 0.445 213 A N 1.223 124.003 122.820 -0.067 0.000 1.898 213 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 213 A C 1.996 179.591 177.584 0.019 0.000 1.181 213 A CA 0.951 52.984 52.037 -0.005 0.000 0.620 213 A CB -0.148 18.841 19.000 -0.019 0.000 0.819 213 A HN 0.105 nan 8.150 nan 0.000 0.442 214 R N 0.548 121.039 120.500 -0.015 0.000 2.189 214 R HA -0.057 4.283 4.340 -0.000 0.000 0.218 214 R C 2.388 178.697 176.300 0.014 0.000 1.074 214 R CA 1.383 57.489 56.100 0.010 0.000 0.991 214 R CB -0.887 29.411 30.300 -0.003 0.000 0.883 214 R HN 0.732 nan 8.270 nan 0.000 0.457 215 S N 0.582 116.286 115.700 0.006 0.000 2.423 215 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 215 S C 1.837 176.449 174.600 0.020 0.000 1.014 215 S CA 1.070 59.277 58.200 0.011 0.000 0.965 215 S CB -0.327 62.877 63.200 0.008 0.000 0.785 215 S HN 0.206 nan 8.310 nan 0.000 0.495 216 V N -2.604 117.326 119.914 0.027 0.000 3.376 216 V HA 0.730 4.850 4.120 -0.000 0.000 0.313 216 V C 1.165 177.281 176.094 0.038 0.000 1.393 216 V CA 0.013 62.332 62.300 0.032 0.000 1.125 216 V CB -0.758 31.087 31.823 0.036 0.000 1.037 216 V HN 0.786 nan 8.190 nan 0.000 0.440 217 G N 0.795 109.619 108.800 0.040 0.000 2.132 217 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.228 217 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.228 217 G C -0.118 174.816 174.900 0.056 0.000 1.000 217 G CA 0.243 45.369 45.100 0.044 0.000 0.693 217 G HN 0.582 nan 8.290 nan 0.000 0.515 218 L N 0.100 121.366 121.223 0.072 0.000 2.455 218 L HA 0.241 4.580 4.340 -0.000 0.000 0.272 218 L C 1.650 178.580 176.870 0.100 0.000 1.174 218 L CA -0.151 54.745 54.840 0.093 0.000 0.869 218 L CB 0.642 42.782 42.059 0.135 0.000 1.130 218 L HN 0.009 nan 8.230 nan 0.000 0.474 219 K N 1.292 121.742 120.400 0.084 0.000 2.404 219 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 219 K C 0.363 177.016 176.600 0.088 0.000 1.023 219 K CA 0.017 56.354 56.287 0.082 0.000 1.094 219 K CB 0.061 32.598 32.500 0.063 0.000 0.841 219 K HN 0.607 nan 8.250 nan 0.000 0.523 220 T N 2.581 117.179 114.554 0.073 0.000 2.946 220 T HA -0.082 4.268 4.350 -0.000 0.000 0.312 220 T C 0.360 175.058 174.700 -0.003 0.000 1.066 220 T CA 0.402 62.481 62.100 -0.035 0.000 1.138 220 T CB 0.538 69.281 68.868 -0.209 0.000 1.014 220 T HN 0.081 nan 8.240 nan 0.000 0.544 221 Q N 2.097 121.859 119.800 -0.064 0.000 2.296 221 Q HA 0.464 4.804 4.340 -0.000 0.000 0.257 221 Q C -1.497 174.309 176.000 -0.323 0.000 0.942 221 Q CA -0.200 55.616 55.803 0.021 0.000 0.939 221 Q CB 0.221 29.085 28.738 0.209 0.000 1.198 221 Q HN 0.502 nan 8.270 nan 0.000 0.429 222 F N 2.999 122.827 119.950 -0.203 0.000 2.440 222 F HA 0.629 5.156 4.527 -0.000 0.000 0.328 222 F C 0.194 175.834 175.800 -0.268 0.000 1.070 222 F CA -0.740 57.059 58.000 -0.336 0.000 1.011 222 F CB 1.652 40.510 39.000 -0.236 0.000 1.226 222 F HN 0.534 nan 8.300 nan 0.000 0.491 223 M N 0.930 120.434 119.600 -0.160 0.000 2.470 223 M HA 0.723 5.202 4.480 -0.000 0.000 0.285 223 M C -1.134 174.979 176.300 -0.311 0.000 1.213 223 M CA -0.219 55.046 55.300 -0.059 0.000 0.901 223 M CB 2.464 35.198 32.600 0.224 0.000 1.718 223 M HN 0.722 nan 8.290 nan 0.000 0.469 224 G N 2.411 111.058 108.800 -0.255 0.000 2.708 224 G HA2 0.810 4.770 3.960 -0.000 0.000 0.289 224 G HA3 0.810 4.770 3.960 -0.000 0.000 0.289 224 G C -3.490 171.327 174.900 -0.138 0.000 1.416 224 G CA -1.001 43.848 45.100 -0.418 0.000 0.829 224 G HN 0.413 nan 8.290 nan 0.000 0.480 225 P HA 0.189 nan 4.420 nan 0.000 0.293 225 P C 0.535 177.942 177.300 0.178 0.000 1.304 225 P CA -0.271 62.878 63.100 0.081 0.000 0.767 225 P CB 1.229 32.937 31.700 0.013 0.000 1.247 226 E N 0.142 120.499 120.200 0.262 0.000 2.204 226 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 226 E C 1.823 178.640 176.600 0.362 0.000 0.990 226 E CA 1.951 58.549 56.400 0.330 0.000 0.821 226 E CB -1.580 28.372 29.700 0.419 0.000 0.750 226 E HN 0.595 nan 8.360 nan 0.000 0.477 227 G N 1.660 110.667 108.800 0.346 0.000 2.479 227 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 227 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 227 G C 1.666 177.052 174.900 0.811 0.000 1.115 227 G CA 1.450 46.817 45.100 0.446 0.000 0.757 227 G HN 0.366 nan 8.290 nan 0.000 0.560 228 V N -2.043 118.160 119.914 0.480 0.000 3.174 228 V HA 0.394 4.514 4.120 -0.000 0.000 0.254 228 V C 1.731 177.860 176.094 0.058 0.000 1.120 228 V CA 0.668 63.161 62.300 0.320 0.000 1.114 228 V CB -0.345 31.542 31.823 0.106 0.000 0.756 228 V HN 0.188 nan 8.190 nan 0.000 0.467 229 G N 2.817 111.650 108.800 0.055 0.000 3.008 229 G HA2 0.232 4.192 3.960 -0.000 0.000 0.272 229 G HA3 0.232 4.192 3.960 -0.000 0.000 0.272 229 G C -0.116 174.800 174.900 0.026 0.000 0.764 229 G CA -0.137 44.763 45.100 -0.333 0.000 2.029 229 G HN 0.513 nan 8.290 nan 0.000 0.587 230 N N 0.505 119.086 118.700 -0.198 0.000 2.321 230 N HA 0.405 5.145 4.740 -0.000 0.000 0.290 230 N C 1.205 176.608 175.510 -0.178 0.000 1.212 230 N CA -0.221 52.612 53.050 -0.361 0.000 0.767 230 N CB 2.041 39.918 38.487 -1.018 0.000 1.494 230 N HN 0.048 nan 8.380 nan 0.000 0.479 231 A N 1.268 123.974 122.820 -0.190 0.000 1.978 231 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 231 A C 1.911 179.415 177.584 -0.134 0.000 1.170 231 A CA 1.783 53.778 52.037 -0.069 0.000 0.636 231 A CB -0.461 18.484 19.000 -0.092 0.000 0.810 231 A HN 0.668 nan 8.150 nan 0.000 0.448 232 S N -0.569 114.912 115.700 -0.366 0.000 2.402 232 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 232 S C 1.787 176.296 174.600 -0.152 0.000 1.021 232 S CA 1.226 59.238 58.200 -0.313 0.000 0.974 232 S CB -0.410 62.442 63.200 -0.580 0.000 0.800 232 S HN 0.538 nan 8.310 nan 0.000 0.484 233 L N 2.538 123.658 121.223 -0.172 0.000 1.990 233 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 233 L C 2.399 179.268 176.870 -0.000 0.000 1.072 233 L CA 2.351 57.142 54.840 -0.082 0.000 0.755 233 L CB -0.902 41.007 42.059 -0.250 0.000 0.889 233 L HN 0.411 nan 8.230 nan 0.000 0.432 234 S N -1.747 114.021 115.700 0.114 0.000 2.453 234 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 234 S C 1.665 176.309 174.600 0.074 0.000 1.005 234 S CA 1.083 59.376 58.200 0.156 0.000 0.949 234 S CB -1.043 62.323 63.200 0.277 0.000 0.774 234 S HN 0.657 nan 8.310 nan 0.000 0.510 235 N N 1.251 119.975 118.700 0.040 0.000 2.216 235 N HA 0.149 4.889 4.740 -0.000 0.000 0.183 235 N C 1.569 177.088 175.510 0.016 0.000 1.017 235 N CA 1.439 54.501 53.050 0.019 0.000 0.861 235 N CB -0.261 38.226 38.487 0.000 0.000 0.986 235 N HN 0.400 nan 8.380 nan 0.000 0.428 236 I N 0.495 121.074 120.570 0.015 0.000 2.333 236 I HA -0.083 4.086 4.170 -0.000 0.000 0.246 236 I C 2.273 178.386 176.117 -0.007 0.000 1.106 236 I CA 0.585 61.894 61.300 0.014 0.000 1.411 236 I CB -0.106 37.916 38.000 0.036 0.000 1.082 236 I HN 0.120 nan 8.210 nan 0.000 0.420 237 A N 0.296 123.105 122.820 -0.018 0.000 1.975 237 A HA 0.316 4.635 4.320 -0.000 0.000 0.215 237 A C 1.735 179.309 177.584 -0.017 0.000 1.170 237 A CA 1.048 53.058 52.037 -0.045 0.000 0.656 237 A CB -0.842 18.116 19.000 -0.070 0.000 0.821 237 A HN 0.502 nan 8.150 nan 0.000 0.449 238 G N -0.174 108.633 108.800 0.013 0.000 2.550 238 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.277 238 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.277 238 G C 0.417 175.340 174.900 0.037 0.000 1.190 238 G CA 0.459 45.573 45.100 0.023 0.000 0.971 238 G HN 0.252 nan 8.290 nan 0.000 0.559 239 D N 0.936 121.354 120.400 0.030 0.000 2.218 239 D HA 0.089 4.729 4.640 -0.000 0.000 0.204 239 D C 2.683 179.008 176.300 0.042 0.000 0.976 239 D CA 1.885 55.909 54.000 0.041 0.000 0.853 239 D CB -0.689 40.130 40.800 0.031 0.000 0.939 239 D HN 0.863 nan 8.370 nan 0.000 0.481 240 A N 0.849 123.676 122.820 0.012 0.000 2.125 240 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 240 A C 2.261 179.841 177.584 -0.006 0.000 1.156 240 A CA 1.537 53.564 52.037 -0.015 0.000 0.671 240 A CB -0.418 18.535 19.000 -0.079 0.000 0.794 240 A HN 0.219 nan 8.150 nan 0.000 0.459 241 A N -0.273 122.570 122.820 0.039 0.000 2.070 241 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 241 A C 1.115 178.809 177.584 0.183 0.000 1.159 241 A CA 1.098 53.200 52.037 0.107 0.000 0.656 241 A CB -0.295 18.829 19.000 0.207 0.000 0.800 241 A HN 0.458 nan 8.150 nan 0.000 0.453 242 E N -0.274 120.022 120.200 0.160 0.000 2.415 242 E HA 0.356 4.706 4.350 -0.000 0.000 0.260 242 E C 1.118 177.824 176.600 0.178 0.000 1.016 242 E CA 0.929 57.444 56.400 0.192 0.000 0.924 242 E CB -0.289 29.504 29.700 0.154 0.000 0.961 242 E HN 0.778 nan 8.360 nan 0.000 0.459 243 G N 3.872 112.793 108.800 0.200 0.000 2.195 243 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.246 243 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.246 243 G C 0.271 175.284 174.900 0.187 0.000 0.984 243 G CA 0.144 45.354 45.100 0.184 0.000 0.633 243 G HN 0.585 nan 8.290 nan 0.000 0.525 244 M N 1.917 121.629 119.600 0.187 0.000 2.303 244 M HA 0.556 5.036 4.480 -0.000 0.000 0.350 244 M C 0.436 176.853 176.300 0.195 0.000 1.518 244 M CA -0.047 55.350 55.300 0.161 0.000 1.070 244 M CB 0.025 32.674 32.600 0.082 0.000 1.910 244 M HN 0.184 nan 8.290 nan 0.000 0.458 245 L N 5.474 126.807 121.223 0.184 0.000 2.375 245 L HA 0.729 5.069 4.340 -0.000 0.000 0.271 245 L C -0.419 176.547 176.870 0.159 0.000 1.107 245 L CA -0.697 54.261 54.840 0.195 0.000 0.806 245 L CB 1.414 43.626 42.059 0.255 0.000 1.146 245 L HN 0.602 nan 8.230 nan 0.000 0.447 246 V N 1.278 121.310 119.914 0.196 0.000 2.969 246 V HA 0.447 4.567 4.120 -0.000 0.000 0.304 246 V C -0.441 175.816 176.094 0.271 0.000 1.192 246 V CA -0.395 62.019 62.300 0.191 0.000 0.962 246 V CB 2.757 34.663 31.823 0.138 0.000 1.045 246 V HN 0.858 nan 8.190 nan 0.000 0.428 247 T N 5.459 120.162 114.554 0.249 0.000 2.771 247 T HA 0.767 5.117 4.350 -0.000 0.000 0.291 247 T C -0.386 174.580 174.700 0.443 0.000 0.954 247 T CA -0.554 61.735 62.100 0.316 0.000 1.045 247 T CB 0.958 69.941 68.868 0.190 0.000 0.917 247 T HN 0.635 nan 8.240 nan 0.000 0.484 248 M N 2.618 122.562 119.600 0.574 0.000 2.569 248 M HA 0.418 4.898 4.480 -0.000 0.000 0.279 248 M C -2.771 173.727 176.300 0.330 0.000 1.253 248 M CA -2.288 53.293 55.300 0.469 0.000 0.867 248 M CB 2.616 35.313 32.600 0.163 0.000 1.727 248 M HN 0.332 nan 8.290 nan 0.000 0.467 249 P HA 0.072 nan 4.420 nan 0.000 0.272 249 P C -0.767 176.329 177.300 -0.341 0.000 1.254 249 P CA -0.338 62.587 63.100 -0.292 0.000 0.795 249 P CB 0.421 31.999 31.700 -0.202 0.000 1.022 250 K N 1.319 121.354 120.400 -0.609 0.000 2.469 250 K HA -0.023 4.296 4.320 -0.000 0.000 0.274 250 K C 0.098 176.192 176.600 -0.843 0.000 0.983 250 K CA 0.043 55.956 56.287 -0.624 0.000 0.974 250 K CB 0.285 32.376 32.500 -0.682 0.000 0.913 250 K HN 0.281 nan 8.250 nan 0.000 0.493 251 R N 4.176 124.388 120.500 -0.479 0.000 2.612 251 R HA 0.007 4.347 4.340 -0.000 0.000 0.273 251 R C 0.396 176.426 176.300 -0.450 0.000 1.376 251 R CA 0.152 56.017 56.100 -0.391 0.000 1.171 251 R CB -0.540 29.641 30.300 -0.199 0.000 1.151 251 R HN 0.572 nan 8.270 nan 0.000 0.560 252 Y N 0.713 120.776 120.300 -0.395 0.000 2.333 252 Y HA -0.204 4.346 4.550 -0.000 0.000 0.290 252 Y C 2.019 177.345 175.900 -0.956 0.000 1.144 252 Y CA 1.234 58.925 58.100 -0.681 0.000 1.228 252 Y CB -0.102 37.844 38.460 -0.856 0.000 0.985 252 Y HN 0.492 nan 8.280 nan 0.000 0.542 253 D N 0.013 120.011 120.400 -0.671 0.000 2.350 253 D HA -0.174 4.466 4.640 -0.000 0.000 0.216 253 D C 1.211 177.380 176.300 -0.218 0.000 0.968 253 D CA 0.837 54.592 54.000 -0.409 0.000 0.894 253 D CB -0.236 40.650 40.800 0.144 0.000 0.909 253 D HN 0.425 nan 8.370 nan 0.000 0.520 254 Q N -0.031 119.643 119.800 -0.211 0.000 2.392 254 Q HA 0.015 4.355 4.340 -0.000 0.000 0.203 254 Q C -0.059 175.855 176.000 -0.144 0.000 0.917 254 Q CA -0.170 55.551 55.803 -0.137 0.000 0.939 254 Q CB 0.389 29.063 28.738 -0.107 0.000 1.063 254 Q HN 0.142 nan 8.270 nan 0.000 0.516 255 D N 1.240 121.518 120.400 -0.202 0.000 2.401 255 D HA -0.015 4.625 4.640 -0.000 0.000 0.254 255 D C -1.577 174.640 176.300 -0.138 0.000 1.192 255 D CA -1.888 52.013 54.000 -0.166 0.000 0.885 255 D CB 1.244 41.928 40.800 -0.194 0.000 1.147 255 D HN -0.016 nan 8.370 nan 0.000 0.478 256 P HA -0.138 nan 4.420 nan 0.000 0.221 256 P C 0.938 178.203 177.300 -0.058 0.000 1.145 256 P CA 0.875 63.937 63.100 -0.063 0.000 0.795 256 P CB 0.105 31.777 31.700 -0.046 0.000 0.775 257 A N 0.372 123.150 122.820 -0.070 0.000 1.972 257 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 257 A C 1.920 179.466 177.584 -0.063 0.000 1.169 257 A CA 1.448 53.450 52.037 -0.058 0.000 0.635 257 A CB -1.105 17.859 19.000 -0.060 0.000 0.810 257 A HN 0.145 nan 8.150 nan 0.000 0.446 258 N N -0.697 117.932 118.700 -0.118 0.000 2.383 258 N HA 0.013 4.753 4.740 -0.000 0.000 0.192 258 N C 1.372 176.878 175.510 -0.006 0.000 1.141 258 N CA 0.512 53.490 53.050 -0.120 0.000 0.851 258 N CB 0.260 38.478 38.487 -0.448 0.000 0.976 258 N HN 0.604 nan 8.380 nan 0.000 0.465 259 Q N 0.602 120.397 119.800 -0.008 0.000 2.167 259 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 259 Q C 1.877 177.911 176.000 0.057 0.000 0.970 259 Q CA 1.539 57.357 55.803 0.025 0.000 0.855 259 Q CB -0.487 28.254 28.738 0.005 0.000 0.911 259 Q HN 0.364 nan 8.270 nan 0.000 0.438 260 G N -0.037 108.794 108.800 0.052 0.000 2.408 260 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 260 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 260 G C 1.315 176.264 174.900 0.082 0.000 1.150 260 G CA 0.875 46.010 45.100 0.059 0.000 0.776 260 G HN 0.405 nan 8.290 nan 0.000 0.542 261 I N 0.323 120.960 120.570 0.111 0.000 2.353 261 I HA -0.079 4.091 4.170 -0.000 0.000 0.248 261 I C 2.682 178.886 176.117 0.145 0.000 1.119 261 I CA 0.224 61.594 61.300 0.117 0.000 1.417 261 I CB -0.076 37.977 38.000 0.089 0.000 1.078 261 I HN -0.006 nan 8.210 nan 0.000 0.421 262 V N 0.737 120.797 119.914 0.244 0.000 2.343 262 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 262 V C 1.952 178.112 176.094 0.109 0.000 1.051 262 V CA 1.972 64.401 62.300 0.215 0.000 1.036 262 V CB -0.607 31.343 31.823 0.211 0.000 0.654 262 V HN 0.400 nan 8.190 nan 0.000 0.451 263 D N 0.093 120.544 120.400 0.085 0.000 2.183 263 D HA -0.025 4.615 4.640 -0.000 0.000 0.203 263 D C 2.167 178.495 176.300 0.048 0.000 0.969 263 D CA 1.394 55.428 54.000 0.057 0.000 0.842 263 D CB -0.167 40.661 40.800 0.047 0.000 0.957 263 D HN 0.443 nan 8.370 nan 0.000 0.484 264 A N 0.306 123.158 122.820 0.053 0.000 1.929 264 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 264 A C 2.286 179.890 177.584 0.033 0.000 1.176 264 A CA 0.621 52.685 52.037 0.044 0.000 0.628 264 A CB -0.568 18.466 19.000 0.056 0.000 0.816 264 A HN 0.172 nan 8.150 nan 0.000 0.444 265 L N -0.753 120.486 121.223 0.027 0.000 2.056 265 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 265 L C 2.490 179.371 176.870 0.019 0.000 1.078 265 L CA 1.468 56.313 54.840 0.009 0.000 0.749 265 L CB -0.309 41.737 42.059 -0.020 0.000 0.901 265 L HN 0.292 nan 8.230 nan 0.000 0.433 266 K N -0.211 120.207 120.400 0.031 0.000 2.211 266 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 266 K C 2.136 178.749 176.600 0.022 0.000 1.050 266 K CA 1.027 57.331 56.287 0.028 0.000 0.945 266 K CB -0.112 32.409 32.500 0.035 0.000 0.732 266 K HN 0.287 nan 8.250 nan 0.000 0.451 267 A N 1.530 124.363 122.820 0.022 0.000 1.929 267 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 267 A C 1.249 178.842 177.584 0.014 0.000 1.176 267 A CA 1.407 53.455 52.037 0.018 0.000 0.628 267 A CB -0.085 18.927 19.000 0.021 0.000 0.816 267 A HN 0.155 nan 8.150 nan 0.000 0.444 268 D N -0.490 119.918 120.400 0.014 0.000 2.324 268 D HA 0.115 4.755 4.640 -0.000 0.000 0.235 268 D C -0.228 176.077 176.300 0.008 0.000 1.095 268 D CA 0.268 54.274 54.000 0.010 0.000 0.871 268 D CB -0.042 40.765 40.800 0.011 0.000 0.906 268 D HN 0.281 nan 8.370 nan 0.000 0.522 269 K N 0.695 121.100 120.400 0.009 0.000 3.257 269 K HA -0.196 4.124 4.320 -0.000 0.000 0.270 269 K C -0.556 176.047 176.600 0.006 0.000 0.984 269 K CA 0.705 56.996 56.287 0.008 0.000 0.739 269 K CB -0.820 31.682 32.500 0.005 0.000 1.351 269 K HN 0.193 nan 8.250 nan 0.000 0.463 270 K N 0.366 120.771 120.400 0.008 0.000 2.375 270 K HA 0.228 4.548 4.320 -0.000 0.000 0.249 270 K C -0.818 175.788 176.600 0.009 0.000 0.942 270 K CA -1.169 55.121 56.287 0.005 0.000 0.806 270 K CB 1.744 34.245 32.500 0.002 0.000 1.227 270 K HN 0.022 nan 8.250 nan 0.000 0.430 271 D N 3.205 123.611 120.400 0.010 0.000 2.339 271 D HA 0.088 4.728 4.640 -0.000 0.000 0.256 271 D C -1.463 174.856 176.300 0.031 0.000 1.214 271 D CA -1.813 52.201 54.000 0.023 0.000 0.877 271 D CB 1.034 41.845 40.800 0.018 0.000 1.111 271 D HN 0.193 nan 8.370 nan 0.000 0.478 272 P HA 0.008 nan 4.420 nan 0.000 0.255 272 P C 0.760 178.227 177.300 0.279 0.000 1.248 272 P CA 0.155 63.322 63.100 0.112 0.000 0.807 272 P CB 0.270 32.084 31.700 0.190 0.000 1.150 273 S N -1.067 114.756 115.700 0.206 0.000 2.470 273 S HA 0.115 4.585 4.470 -0.000 0.000 0.225 273 S C 1.367 176.125 174.600 0.263 0.000 1.006 273 S CA 0.121 58.456 58.200 0.224 0.000 0.934 273 S CB -1.169 62.093 63.200 0.103 0.000 0.778 273 S HN 0.173 nan 8.310 nan 0.000 0.517 274 G N 2.918 111.861 108.800 0.239 0.000 2.406 274 G HA2 0.428 4.388 3.960 -0.000 0.000 0.251 274 G HA3 0.428 4.388 3.960 -0.000 0.000 0.251 274 G C -1.267 173.857 174.900 0.372 0.000 1.271 274 G CA -1.247 44.024 45.100 0.286 0.000 0.859 274 G HN 0.200 nan 8.290 nan 0.000 0.540 275 P HA -0.150 nan 4.420 nan 0.000 0.217 275 P C 0.676 178.109 177.300 0.221 0.000 1.150 275 P CA 1.185 64.468 63.100 0.305 0.000 0.832 275 P CB 0.140 31.846 31.700 0.010 0.000 0.787 276 Y N -0.779 119.732 120.300 0.352 0.000 2.578 276 Y HA -0.021 4.529 4.550 -0.000 0.000 0.297 276 Y C 2.441 178.417 175.900 0.126 0.000 1.176 276 Y CA 0.088 58.326 58.100 0.230 0.000 1.315 276 Y CB -1.086 37.487 38.460 0.189 0.000 1.031 276 Y HN -0.246 nan 8.280 nan 0.000 0.524 277 V N -1.448 118.550 119.914 0.140 0.000 2.295 277 V HA -0.301 3.818 4.120 -0.000 0.000 0.246 277 V C 1.697 177.661 176.094 -0.216 0.000 1.049 277 V CA 1.972 64.176 62.300 -0.159 0.000 1.024 277 V CB -0.621 30.910 31.823 -0.487 0.000 0.648 277 V HN 0.522 nan 8.190 nan 0.000 0.447 278 W N -0.562 120.814 121.300 0.127 0.000 2.453 278 W HA 0.119 4.778 4.660 -0.000 0.000 0.289 278 W C 2.252 178.766 176.519 -0.008 0.000 1.215 278 W CA 0.257 57.610 57.345 0.013 0.000 1.297 278 W CB -0.442 28.969 29.460 -0.081 0.000 1.113 278 W HN 0.125 nan 8.180 nan 0.000 0.551 279 I N 0.040 120.748 120.570 0.231 0.000 2.315 279 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 279 I C 2.141 178.378 176.117 0.200 0.000 1.117 279 I CA 1.333 62.745 61.300 0.187 0.000 1.404 279 I CB -0.748 37.393 38.000 0.235 0.000 1.071 279 I HN -0.077 nan 8.210 nan 0.000 0.419 280 T N -0.326 114.346 114.554 0.197 0.000 2.812 280 T HA -0.197 4.153 4.350 -0.000 0.000 0.264 280 T C 1.796 176.564 174.700 0.113 0.000 1.042 280 T CA 1.085 63.257 62.100 0.119 0.000 1.140 280 T CB -0.400 68.504 68.868 0.059 0.000 0.870 280 T HN 0.270 nan 8.240 nan 0.000 0.445 281 Y N 2.163 122.474 120.300 0.019 0.000 2.165 281 Y HA -0.115 4.435 4.550 -0.000 0.000 0.286 281 Y C 2.538 178.470 175.900 0.054 0.000 1.155 281 Y CA 0.985 59.097 58.100 0.021 0.000 1.164 281 Y CB -0.635 37.835 38.460 0.017 0.000 0.978 281 Y HN 0.197 nan 8.280 nan 0.000 0.513 282 A N -0.202 122.807 122.820 0.315 0.000 1.969 282 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 282 A C 2.386 180.079 177.584 0.180 0.000 1.169 282 A CA 1.479 53.656 52.037 0.233 0.000 0.635 282 A CB -1.288 17.802 19.000 0.150 0.000 0.810 282 A HN 0.539 nan 8.150 nan 0.000 0.445 283 A N -0.493 122.415 122.820 0.147 0.000 1.898 283 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 283 A C 2.197 179.803 177.584 0.035 0.000 1.181 283 A CA 1.734 53.837 52.037 0.111 0.000 0.620 283 A CB -0.820 18.230 19.000 0.082 0.000 0.819 283 A HN 0.355 nan 8.150 nan 0.000 0.442 284 V N -0.142 119.762 119.914 -0.016 0.000 2.358 284 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 284 V C 2.600 178.650 176.094 -0.073 0.000 1.047 284 V CA 2.146 64.396 62.300 -0.084 0.000 1.035 284 V CB -0.886 30.835 31.823 -0.170 0.000 0.658 284 V HN 0.624 nan 8.190 nan 0.000 0.452 285 Q N -0.250 119.531 119.800 -0.032 0.000 2.181 285 Q HA -0.183 4.157 4.340 -0.000 0.000 0.205 285 Q C 2.479 178.506 176.000 0.046 0.000 0.980 285 Q CA 1.938 57.755 55.803 0.025 0.000 0.862 285 Q CB -0.181 28.633 28.738 0.126 0.000 0.905 285 Q HN 0.635 nan 8.270 nan 0.000 0.429 286 S N 0.834 116.579 115.700 0.076 0.000 2.357 286 S HA -0.117 4.353 4.470 -0.000 0.000 0.221 286 S C 1.790 176.362 174.600 -0.047 0.000 1.031 286 S CA 0.775 59.021 58.200 0.078 0.000 0.982 286 S CB -0.247 63.046 63.200 0.155 0.000 0.853 286 S HN 0.267 nan 8.310 nan 0.000 0.458 287 L N 2.106 123.280 121.223 -0.082 0.000 2.083 287 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 287 L C 2.231 179.007 176.870 -0.156 0.000 1.083 287 L CA 1.844 56.594 54.840 -0.149 0.000 0.752 287 L CB -0.926 41.035 42.059 -0.163 0.000 0.899 287 L HN 0.250 nan 8.230 nan 0.000 0.433 288 A N -1.969 120.785 122.820 -0.110 0.000 2.014 288 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 288 A C 2.218 179.763 177.584 -0.066 0.000 1.163 288 A CA 1.781 53.760 52.037 -0.097 0.000 0.652 288 A CB -0.945 18.011 19.000 -0.074 0.000 0.808 288 A HN 0.492 nan 8.150 nan 0.000 0.449 289 T N 0.075 114.606 114.554 -0.039 0.000 2.821 289 T HA 0.050 4.399 4.350 -0.000 0.000 0.267 289 T C 2.201 176.880 174.700 -0.035 0.000 1.046 289 T CA 1.378 63.469 62.100 -0.013 0.000 1.139 289 T CB -0.273 68.613 68.868 0.030 0.000 0.871 289 T HN 0.553 nan 8.240 nan 0.000 0.454 290 A N 1.023 123.802 122.820 -0.069 0.000 1.897 290 A HA 0.136 4.456 4.320 -0.000 0.000 0.215 290 A C 2.247 179.779 177.584 -0.086 0.000 1.181 290 A CA 0.893 52.880 52.037 -0.082 0.000 0.620 290 A CB -0.720 18.208 19.000 -0.121 0.000 0.821 290 A HN 0.445 nan 8.150 nan 0.000 0.443 291 L N -0.810 120.342 121.223 -0.118 0.000 2.083 291 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 291 L C 2.613 179.442 176.870 -0.069 0.000 1.083 291 L CA 1.799 56.568 54.840 -0.119 0.000 0.752 291 L CB -0.314 41.640 42.059 -0.175 0.000 0.899 291 L HN 0.569 nan 8.230 nan 0.000 0.433 292 E N -0.049 120.117 120.200 -0.056 0.000 2.158 292 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 292 E C 2.313 178.900 176.600 -0.022 0.000 0.982 292 E CA 0.511 56.891 56.400 -0.033 0.000 0.823 292 E CB 0.264 29.949 29.700 -0.025 0.000 0.766 292 E HN 0.279 nan 8.360 nan 0.000 0.468 293 R N -0.171 120.316 120.500 -0.021 0.000 2.080 293 R HA -0.053 4.287 4.340 -0.000 0.000 0.222 293 R C 2.440 178.733 176.300 -0.012 0.000 1.107 293 R CA 1.823 57.916 56.100 -0.011 0.000 0.980 293 R CB -0.132 30.163 30.300 -0.007 0.000 0.879 293 R HN 0.211 nan 8.270 nan 0.000 0.439 294 T N -3.525 111.018 114.554 -0.019 0.000 2.937 294 T HA 0.137 4.487 4.350 -0.000 0.000 0.260 294 T C 1.477 176.169 174.700 -0.012 0.000 1.051 294 T CA 0.708 62.798 62.100 -0.015 0.000 1.141 294 T CB -0.018 68.838 68.868 -0.021 0.000 0.879 294 T HN 0.400 nan 8.240 nan 0.000 0.459 295 G N 0.865 109.655 108.800 -0.017 0.000 2.153 295 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.252 295 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.252 295 G C 0.124 175.022 174.900 -0.004 0.000 0.994 295 G CA 0.460 45.553 45.100 -0.012 0.000 0.698 295 G HN 0.958 nan 8.290 nan 0.000 0.521 296 S N -0.338 115.359 115.700 -0.004 0.000 2.651 296 S HA 0.561 5.031 4.470 -0.000 0.000 0.291 296 S C 0.914 175.534 174.600 0.034 0.000 1.141 296 S CA 0.326 58.534 58.200 0.013 0.000 1.027 296 S CB 1.213 64.420 63.200 0.011 0.000 1.043 296 S HN 0.480 nan 8.310 nan 0.000 0.530 297 D N 1.268 121.710 120.400 0.070 0.000 2.431 297 D HA 0.123 4.763 4.640 -0.000 0.000 0.213 297 D C -0.336 176.070 176.300 0.177 0.000 1.130 297 D CA -0.132 53.962 54.000 0.155 0.000 0.834 297 D CB -0.165 40.718 40.800 0.137 0.000 0.985 297 D HN 0.517 nan 8.370 nan 0.000 0.504 298 E N 1.587 121.850 120.200 0.106 0.000 2.180 298 E HA 0.153 4.503 4.350 -0.000 0.000 0.283 298 E C -1.693 174.975 176.600 0.113 0.000 1.061 298 E CA -1.699 54.750 56.400 0.081 0.000 0.861 298 E CB 1.532 31.256 29.700 0.041 0.000 1.056 298 E HN -0.015 nan 8.360 nan 0.000 0.407 299 P HA -0.235 nan 4.420 nan 0.000 0.216 299 P C 1.178 178.509 177.300 0.051 0.000 1.157 299 P CA 0.783 63.974 63.100 0.152 0.000 0.880 299 P CB 0.211 31.992 31.700 0.136 0.000 0.791 300 L N -0.536 120.682 121.223 -0.007 0.000 2.093 300 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 300 L C 2.208 179.017 176.870 -0.102 0.000 1.085 300 L CA 1.912 56.654 54.840 -0.164 0.000 0.755 300 L CB -1.550 40.410 42.059 -0.166 0.000 0.904 300 L HN -0.126 nan 8.230 nan 0.000 0.435 301 A N -0.865 121.930 122.820 -0.042 0.000 2.019 301 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 301 A C 2.211 179.768 177.584 -0.045 0.000 1.164 301 A CA 1.817 53.833 52.037 -0.035 0.000 0.644 301 A CB -0.703 18.291 19.000 -0.011 0.000 0.805 301 A HN 0.508 nan 8.150 nan 0.000 0.449 302 L N -1.061 120.137 121.223 -0.041 0.000 2.095 302 L HA -0.072 4.268 4.340 -0.000 0.000 0.204 302 L C 2.435 179.234 176.870 -0.119 0.000 1.080 302 L CA 0.591 55.390 54.840 -0.068 0.000 0.759 302 L CB -0.418 41.611 42.059 -0.051 0.000 0.914 302 L HN 0.202 nan 8.230 nan 0.000 0.439 303 V N 0.237 120.075 119.914 -0.127 0.000 2.343 303 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 303 V C 2.618 178.618 176.094 -0.158 0.000 1.051 303 V CA 1.632 63.825 62.300 -0.178 0.000 1.036 303 V CB -0.586 31.137 31.823 -0.167 0.000 0.654 303 V HN 0.431 nan 8.190 nan 0.000 0.451 304 K N 0.537 120.869 120.400 -0.114 0.000 2.147 304 K HA -0.252 4.068 4.320 -0.000 0.000 0.205 304 K C 1.832 178.398 176.600 -0.057 0.000 1.049 304 K CA 2.220 58.462 56.287 -0.075 0.000 0.936 304 K CB -0.326 32.138 32.500 -0.061 0.000 0.722 304 K HN 0.596 nan 8.250 nan 0.000 0.446 305 D N 0.217 120.578 120.400 -0.066 0.000 2.149 305 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 305 D C 2.128 178.402 176.300 -0.044 0.000 0.972 305 D CA 0.741 54.714 54.000 -0.045 0.000 0.835 305 D CB 0.119 40.891 40.800 -0.046 0.000 0.966 305 D HN 0.204 nan 8.370 nan 0.000 0.476 306 L N -0.092 121.059 121.223 -0.120 0.000 2.109 306 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 306 L C 2.402 179.273 176.870 0.002 0.000 1.086 306 L CA 0.891 55.631 54.840 -0.166 0.000 0.760 306 L CB -0.236 41.483 42.059 -0.567 0.000 0.910 306 L HN -0.011 nan 8.230 nan 0.000 0.437 307 K N -0.030 120.354 120.400 -0.027 0.000 2.148 307 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 307 K C 2.135 178.806 176.600 0.119 0.000 1.050 307 K CA 1.202 57.550 56.287 0.103 0.000 0.942 307 K CB -0.110 32.416 32.500 0.043 0.000 0.724 307 K HN 0.277 nan 8.250 nan 0.000 0.446 308 A N 1.240 124.102 122.820 0.070 0.000 1.903 308 A HA -0.023 4.297 4.320 -0.000 0.000 0.213 308 A C 1.550 179.181 177.584 0.079 0.000 1.185 308 A CA 1.033 53.107 52.037 0.063 0.000 0.628 308 A CB 0.049 19.068 19.000 0.033 0.000 0.830 308 A HN 0.177 nan 8.150 nan 0.000 0.446 309 N N -1.402 117.353 118.700 0.092 0.000 2.210 309 N HA 0.267 5.007 4.740 -0.000 0.000 0.203 309 N C 0.985 176.577 175.510 0.137 0.000 1.175 309 N CA 0.926 54.030 53.050 0.090 0.000 0.894 309 N CB 0.996 39.518 38.487 0.059 0.000 1.041 309 N HN 0.577 nan 8.380 nan 0.000 0.506 310 G N 1.273 110.216 108.800 0.237 0.000 2.645 310 G HA2 0.121 4.081 3.960 -0.000 0.000 0.239 310 G HA3 0.121 4.081 3.960 -0.000 0.000 0.239 310 G C -0.865 174.240 174.900 0.341 0.000 1.331 310 G CA -0.222 45.100 45.100 0.370 0.000 0.890 310 G HN 0.681 nan 8.290 nan 0.000 0.572 311 A N -0.809 122.187 122.820 0.293 0.000 2.565 311 A HA 0.655 4.975 4.320 -0.000 0.000 0.298 311 A C -0.692 176.966 177.584 0.124 0.000 1.062 311 A CA -0.195 51.973 52.037 0.218 0.000 0.723 311 A CB 1.135 20.326 19.000 0.318 0.000 1.282 311 A HN 1.186 nan 8.150 nan 0.000 0.400 312 N N 1.861 120.613 118.700 0.087 0.000 2.458 312 N HA 0.613 5.353 4.740 -0.000 0.000 0.270 312 N C 0.247 175.801 175.510 0.073 0.000 1.102 312 N CA 0.656 53.739 53.050 0.055 0.000 0.967 312 N CB 1.475 39.987 38.487 0.042 0.000 1.078 312 N HN 0.939 nan 8.380 nan 0.000 0.471 313 T N -3.556 111.029 114.554 0.052 0.000 2.696 313 T HA 0.307 4.657 4.350 -0.000 0.000 0.291 313 T C 1.070 175.784 174.700 0.023 0.000 1.095 313 T CA -0.673 61.474 62.100 0.078 0.000 1.026 313 T CB 0.394 69.321 68.868 0.099 0.000 1.390 313 T HN 0.068 nan 8.240 nan 0.000 0.513 314 V N -0.028 119.908 119.914 0.037 0.000 3.141 314 V HA 0.168 4.287 4.120 -0.000 0.000 0.265 314 V C 1.859 177.829 176.094 -0.207 0.000 1.126 314 V CA 1.430 63.696 62.300 -0.057 0.000 1.141 314 V CB -1.455 30.364 31.823 -0.007 0.000 0.743 314 V HN 0.821 nan 8.190 nan 0.000 0.492 315 I N -1.520 118.887 120.570 -0.272 0.000 3.928 315 I HA 0.789 4.959 4.170 -0.000 0.000 0.335 315 I C 0.777 176.777 176.117 -0.194 0.000 1.325 315 I CA 0.318 61.304 61.300 -0.522 0.000 1.107 315 I CB -0.099 37.396 38.000 -0.842 0.000 1.014 315 I HN 0.423 nan 8.210 nan 0.000 0.400 316 G N 1.637 110.368 108.800 -0.115 0.000 2.371 316 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.663 316 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.663 316 G C -3.274 171.584 174.900 -0.069 0.000 1.311 316 G CA -1.029 44.026 45.100 -0.076 0.000 0.985 316 G HN 0.028 nan 8.290 nan 0.000 0.566 317 P HA 0.418 nan 4.420 nan 0.000 0.270 317 P C -0.035 177.190 177.300 -0.125 0.000 1.242 317 P CA -0.014 63.049 63.100 -0.062 0.000 0.768 317 P CB 0.424 32.097 31.700 -0.043 0.000 0.820 318 L N 4.166 125.280 121.223 -0.182 0.000 2.275 318 L HA 0.412 4.752 4.340 -0.000 0.000 0.288 318 L C 0.576 177.164 176.870 -0.470 0.000 1.046 318 L CA -0.331 54.231 54.840 -0.463 0.000 0.805 318 L CB 0.929 42.549 42.059 -0.731 0.000 1.193 318 L HN 0.344 nan 8.230 nan 0.000 0.426 319 N N 3.617 122.038 118.700 -0.465 0.000 2.399 319 N HA 0.337 5.077 4.740 -0.000 0.000 0.280 319 N C -1.490 173.873 175.510 -0.244 0.000 1.008 319 N CA -0.392 52.538 53.050 -0.201 0.000 0.894 319 N CB 1.788 40.227 38.487 -0.080 0.000 1.273 319 N HN 0.417 nan 8.380 nan 0.000 0.486 320 W N 2.142 123.465 121.300 0.037 0.000 2.469 320 W HA 0.183 4.843 4.660 -0.000 0.000 0.320 320 W C 0.338 176.877 176.519 0.033 0.000 1.086 320 W CA -0.561 56.807 57.345 0.038 0.000 1.211 320 W CB 1.188 30.669 29.460 0.034 0.000 1.298 320 W HN 0.520 nan 8.180 nan 0.000 0.525 321 D N -0.297 120.245 120.400 0.237 0.000 2.433 321 D HA 0.033 4.673 4.640 -0.000 0.000 0.255 321 D C 0.663 177.055 176.300 0.153 0.000 1.226 321 D CA -0.164 53.930 54.000 0.156 0.000 1.015 321 D CB 0.730 41.593 40.800 0.106 0.000 1.091 321 D HN 0.413 nan 8.370 nan 0.000 0.527 322 E N -1.022 119.239 120.200 0.102 0.000 2.268 322 E HA -0.127 4.222 4.350 -0.000 0.000 0.195 322 E C 1.551 178.197 176.600 0.077 0.000 0.995 322 E CA 0.749 57.196 56.400 0.078 0.000 0.836 322 E CB -0.033 29.701 29.700 0.057 0.000 0.763 322 E HN 0.385 nan 8.360 nan 0.000 0.491 323 K N -0.707 119.746 120.400 0.088 0.000 2.217 323 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 323 K C 1.210 177.873 176.600 0.105 0.000 1.051 323 K CA 0.737 57.075 56.287 0.085 0.000 0.952 323 K CB 0.286 32.830 32.500 0.073 0.000 0.736 323 K HN 0.245 nan 8.250 nan 0.000 0.453 324 G N 1.588 110.475 108.800 0.145 0.000 2.148 324 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.203 324 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.203 324 G C -0.597 174.495 174.900 0.319 0.000 0.993 324 G CA -0.262 44.946 45.100 0.180 0.000 0.661 324 G HN 0.181 nan 8.290 nan 0.000 0.518 325 D N -0.009 120.553 120.400 0.271 0.000 2.332 325 D HA 0.587 5.227 4.640 -0.000 0.000 0.252 325 D C 1.006 177.415 176.300 0.181 0.000 1.050 325 D CA -0.340 53.794 54.000 0.223 0.000 0.970 325 D CB 1.329 42.203 40.800 0.123 0.000 1.141 325 D HN 0.190 nan 8.370 nan 0.000 0.485 326 L N 0.791 122.029 121.223 0.025 0.000 2.418 326 L HA 0.245 4.585 4.340 -0.000 0.000 0.265 326 L C 0.658 177.505 176.870 -0.038 0.000 1.143 326 L CA -0.291 54.451 54.840 -0.163 0.000 0.809 326 L CB 0.566 42.530 42.059 -0.158 0.000 1.124 326 L HN 0.031 nan 8.230 nan 0.000 0.456 327 K N 1.056 121.412 120.400 -0.074 0.000 2.185 327 K HA 0.473 4.793 4.320 -0.000 0.000 0.269 327 K C 0.455 177.052 176.600 -0.005 0.000 0.987 327 K CA -0.062 56.217 56.287 -0.012 0.000 0.865 327 K CB 1.489 33.979 32.500 -0.017 0.000 1.090 327 K HN 0.819 nan 8.250 nan 0.000 0.450 328 G N 2.583 111.406 108.800 0.038 0.000 2.171 328 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.238 328 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.238 328 G C -0.630 174.290 174.900 0.033 0.000 1.039 328 G CA -0.491 44.622 45.100 0.023 0.000 0.759 328 G HN 0.533 nan 8.290 nan 0.000 0.501 329 F N 2.188 122.116 119.950 -0.037 0.000 2.375 329 F HA 0.525 5.052 4.527 -0.000 0.000 0.362 329 F C -0.082 175.684 175.800 -0.057 0.000 1.129 329 F CA -1.108 56.852 58.000 -0.066 0.000 1.154 329 F CB 0.768 39.735 39.000 -0.056 0.000 1.205 329 F HN 0.084 nan 8.300 nan 0.000 0.513 330 D N 5.646 125.900 120.400 -0.243 0.000 2.198 330 D HA 0.294 4.934 4.640 -0.000 0.000 0.247 330 D C -0.892 175.264 176.300 -0.240 0.000 1.010 330 D CA 0.011 53.964 54.000 -0.078 0.000 0.880 330 D CB 1.562 42.313 40.800 -0.083 0.000 1.209 330 D HN 0.198 nan 8.370 nan 0.000 0.451 331 F N 0.179 120.185 119.950 0.093 0.000 2.469 331 F HA 0.555 5.082 4.527 0.000 0.000 0.332 331 F C 1.105 176.948 175.800 0.072 0.000 1.103 331 F CA -0.637 57.436 58.000 0.122 0.000 0.979 331 F CB 2.044 41.155 39.000 0.185 0.000 1.137 331 F HN 0.207 nan 8.300 nan 0.000 0.463 332 G N 1.149 110.099 108.800 0.250 0.000 2.489 332 G HA2 0.607 4.567 3.960 -0.000 0.000 0.327 332 G HA3 0.607 4.567 3.960 -0.000 0.000 0.327 332 G C -1.397 173.534 174.900 0.052 0.000 1.189 332 G CA -0.788 44.347 45.100 0.059 0.000 0.962 332 G HN 0.456 nan 8.290 nan 0.000 0.486 333 V N 0.263 120.039 119.914 -0.230 0.000 2.567 333 V HA 0.580 4.700 4.120 -0.000 0.000 0.289 333 V C -0.745 175.066 176.094 -0.471 0.000 1.049 333 V CA -0.223 61.907 62.300 -0.283 0.000 0.969 333 V CB 0.815 32.218 31.823 -0.700 0.000 0.995 333 V HN 0.498 nan 8.190 nan 0.000 0.471 334 F N 1.605 121.534 119.950 -0.035 0.000 2.565 334 F HA 0.468 4.995 4.527 -0.000 0.000 0.313 334 F C 0.078 175.916 175.800 0.063 0.000 1.091 334 F CA -0.588 57.431 58.000 0.031 0.000 0.915 334 F CB 2.055 41.132 39.000 0.129 0.000 1.208 334 F HN 0.364 nan 8.300 nan 0.000 0.453 335 Q N 3.561 123.465 119.800 0.173 0.000 2.331 335 Q HA 0.128 4.468 4.340 -0.000 0.000 0.257 335 Q C -0.894 175.048 176.000 -0.097 0.000 0.957 335 Q CA -0.453 55.402 55.803 0.087 0.000 0.923 335 Q CB 1.079 29.846 28.738 0.050 0.000 1.212 335 Q HN 0.708 nan 8.270 nan 0.000 0.443 336 W N 4.017 125.207 121.300 -0.183 0.000 2.161 336 W HA 0.154 4.814 4.660 0.000 0.000 0.344 336 W C -0.349 175.959 176.519 -0.351 0.000 1.262 336 W CA 0.110 57.316 57.345 -0.232 0.000 1.270 336 W CB 0.979 30.404 29.460 -0.059 0.000 1.126 336 W HN 0.700 nan 8.180 nan 0.000 0.598 337 H N 1.065 120.084 119.070 -0.084 0.000 2.855 337 H HA 0.309 4.865 4.556 -0.000 0.000 0.363 337 H C 0.683 176.035 175.328 0.040 0.000 1.185 337 H CA -0.166 55.872 56.048 -0.017 0.000 1.174 337 H CB 1.403 31.107 29.762 -0.097 0.000 1.857 337 H HN 0.455 nan 8.280 nan 0.000 0.565 338 A N 0.456 123.392 122.820 0.194 0.000 2.121 338 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 338 A C 1.144 178.783 177.584 0.091 0.000 1.154 338 A CA 1.596 53.714 52.037 0.135 0.000 0.679 338 A CB -0.422 18.633 19.000 0.092 0.000 0.795 338 A HN 0.679 nan 8.150 nan 0.000 0.458 339 D N -2.702 117.731 120.400 0.055 0.000 2.340 339 D HA 0.305 4.944 4.640 -0.000 0.000 0.217 339 D C 1.127 177.419 176.300 -0.014 0.000 1.081 339 D CA 0.796 54.805 54.000 0.015 0.000 0.842 339 D CB -0.352 40.443 40.800 -0.009 0.000 0.934 339 D HN 0.630 nan 8.370 nan 0.000 0.511 340 G N 0.235 109.011 108.800 -0.039 0.000 2.217 340 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 340 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 340 G C 0.522 175.161 174.900 -0.434 0.000 0.990 340 G CA 0.357 45.398 45.100 -0.098 0.000 0.627 340 G HN 0.809 nan 8.290 nan 0.000 0.522 341 S N 0.020 115.510 115.700 -0.350 0.000 2.608 341 S HA 0.769 5.239 4.470 -0.000 0.000 0.261 341 S C 0.288 174.505 174.600 -0.637 0.000 1.314 341 S CA 0.822 58.804 58.200 -0.363 0.000 0.992 341 S CB 1.789 64.924 63.200 -0.107 0.000 0.935 341 S HN 1.933 nan 8.310 nan 0.000 0.564 342 S N -0.626 114.800 115.700 -0.457 0.000 2.579 342 S HA 0.731 5.201 4.470 -0.000 0.000 0.272 342 S C -1.049 173.534 174.600 -0.028 0.000 1.141 342 S CA -0.945 56.998 58.200 -0.427 0.000 0.843 342 S CB 1.375 64.240 63.200 -0.558 0.000 1.122 342 S HN 0.801 nan 8.310 nan 0.000 0.468 343 T N 1.486 116.081 114.554 0.069 0.000 2.887 343 T HA 0.480 4.830 4.350 -0.000 0.000 0.288 343 T C -0.744 174.036 174.700 0.135 0.000 1.021 343 T CA -0.961 61.235 62.100 0.160 0.000 1.000 343 T CB 1.149 70.136 68.868 0.198 0.000 1.034 343 T HN 0.605 nan 8.240 nan 0.000 0.467 344 K N 1.578 121.983 120.400 0.009 0.000 2.436 344 K HA 0.288 4.608 4.320 -0.000 0.000 0.282 344 K C 1.139 177.630 176.600 -0.183 0.000 1.044 344 K CA -0.270 55.852 56.287 -0.275 0.000 1.028 344 K CB 0.480 32.867 32.500 -0.187 0.000 0.919 344 K HN 0.677 nan 8.250 nan 0.000 0.474 345 A N 3.200 125.858 122.820 -0.270 0.000 1.930 345 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 345 A C 0.999 178.565 177.584 -0.030 0.000 1.176 345 A CA 1.894 53.870 52.037 -0.102 0.000 0.632 345 A CB -0.176 18.708 19.000 -0.193 0.000 0.819 345 A HN 0.720 nan 8.150 nan 0.000 0.445 346 K N 0.000 120.343 120.400 -0.095 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 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