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_C 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 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 D N 0.969 121.381 120.400 0.020 0.000 2.414 2 D HA 0.253 4.893 4.640 -0.001 0.000 0.242 2 D C 0.208 176.532 176.300 0.040 0.000 1.129 2 D CA 0.342 54.357 54.000 0.025 0.000 0.885 2 D CB 0.928 41.740 40.800 0.020 0.000 1.198 2 D HN 0.228 nan 8.370 nan 0.000 0.437 3 I N 2.341 122.943 120.570 0.053 0.000 2.307 3 I HA 0.122 4.292 4.170 -0.001 0.000 0.289 3 I C 0.689 176.868 176.117 0.104 0.000 1.021 3 I CA -0.556 60.802 61.300 0.098 0.000 1.224 3 I CB 0.667 38.732 38.000 0.109 0.000 1.376 3 I HN -0.081 nan 8.210 nan 0.000 0.470 4 K N 5.140 125.598 120.400 0.098 0.000 2.298 4 K HA 0.556 4.876 4.320 -0.001 0.000 0.280 4 K C -0.905 175.779 176.600 0.141 0.000 1.032 4 K CA -0.371 55.968 56.287 0.087 0.000 0.958 4 K CB 1.535 34.065 32.500 0.049 0.000 0.978 4 K HN 0.307 nan 8.250 nan 0.000 0.472 5 V N 2.344 122.331 119.914 0.122 0.000 2.532 5 V HA 0.285 4.405 4.120 -0.001 0.000 0.294 5 V C -0.428 175.730 176.094 0.108 0.000 1.036 5 V CA -1.193 61.185 62.300 0.131 0.000 0.876 5 V CB 1.520 33.400 31.823 0.096 0.000 1.012 5 V HN 0.918 nan 8.190 nan 0.000 0.432 6 A N 4.666 127.547 122.820 0.102 0.000 2.450 6 A HA 0.650 4.969 4.320 -0.001 0.000 0.255 6 A C -0.214 177.427 177.584 0.095 0.000 1.096 6 A CA -0.062 52.076 52.037 0.168 0.000 0.778 6 A CB 0.483 19.523 19.000 0.067 0.000 1.031 6 A HN 0.813 nan 8.150 nan 0.000 0.494 7 V N 3.877 123.897 119.914 0.177 0.000 2.409 7 V HA 0.475 4.595 4.120 -0.001 0.000 0.291 7 V C -0.370 175.825 176.094 0.169 0.000 1.020 7 V CA -0.427 61.919 62.300 0.076 0.000 0.848 7 V CB 1.391 33.251 31.823 0.061 0.000 0.990 7 V HN 0.650 nan 8.190 nan 0.000 0.430 8 V N 3.665 123.555 119.914 -0.040 0.000 2.588 8 V HA 1.036 5.156 4.120 -0.001 0.000 0.304 8 V C 0.458 176.548 176.094 -0.007 0.000 1.042 8 V CA 0.129 62.451 62.300 0.037 0.000 0.877 8 V CB 1.303 32.948 31.823 -0.296 0.000 0.996 8 V HN 1.107 nan 8.190 nan 0.000 0.425 9 G N 2.348 111.294 108.800 0.244 0.000 2.427 9 G HA2 0.643 4.602 3.960 -0.001 0.000 0.306 9 G HA3 0.643 4.602 3.960 -0.001 0.000 0.306 9 G C -1.102 173.999 174.900 0.335 0.000 1.280 9 G CA -0.146 45.075 45.100 0.201 0.000 0.837 9 G HN 1.063 nan 8.290 nan 0.000 0.482 10 A N -0.041 122.930 122.820 0.253 0.000 2.395 10 A HA 0.602 4.921 4.320 -0.001 0.000 0.286 10 A C 0.805 178.530 177.584 0.234 0.000 1.193 10 A CA 0.035 52.192 52.037 0.200 0.000 0.852 10 A CB -0.129 18.945 19.000 0.123 0.000 1.118 10 A HN 0.557 nan 8.150 nan 0.000 0.524 11 M N 2.006 121.691 119.600 0.141 0.000 2.333 11 M HA 0.101 4.581 4.480 -0.001 0.000 0.257 11 M C 0.461 176.771 176.300 0.018 0.000 1.078 11 M CA 0.350 55.666 55.300 0.027 0.000 1.005 11 M CB 0.190 32.723 32.600 -0.112 0.000 1.444 11 M HN 0.820 nan 8.290 nan 0.000 0.496 12 S N -1.187 114.537 115.700 0.040 0.000 2.671 12 S HA 0.933 5.403 4.470 -0.001 0.000 0.277 12 S C -0.038 174.580 174.600 0.030 0.000 1.165 12 S CA -0.231 57.985 58.200 0.026 0.000 0.822 12 S CB 1.738 64.948 63.200 0.016 0.000 1.150 12 S HN 0.479 nan 8.310 nan 0.000 0.479 13 G N 0.984 109.795 108.800 0.018 0.000 2.685 13 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.387 13 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.387 13 G C -2.102 172.798 174.900 0.001 0.000 1.324 13 G CA -0.191 44.914 45.100 0.009 0.000 0.878 13 G HN 0.792 nan 8.290 nan 0.000 0.527 14 P HA 0.093 nan 4.420 nan 0.000 0.226 14 P C 1.231 178.474 177.300 -0.095 0.000 1.153 14 P CA 1.739 64.809 63.100 -0.050 0.000 0.777 14 P CB -0.113 31.549 31.700 -0.063 0.000 0.794 15 I N -5.346 115.176 120.570 -0.079 0.000 3.283 15 I HA 0.566 4.736 4.170 -0.001 0.000 0.342 15 I C 1.292 177.481 176.117 0.119 0.000 1.510 15 I CA -0.702 60.590 61.300 -0.013 0.000 1.006 15 I CB 0.216 38.126 38.000 -0.150 0.000 1.596 15 I HN -0.319 nan 8.210 nan 0.000 0.509 16 A N 1.116 123.994 122.820 0.097 0.000 2.070 16 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 16 A C 2.301 179.949 177.584 0.107 0.000 1.159 16 A CA 1.812 53.911 52.037 0.103 0.000 0.656 16 A CB -0.300 18.741 19.000 0.067 0.000 0.800 16 A HN 0.711 nan 8.150 nan 0.000 0.453 17 Q N -1.405 118.429 119.800 0.056 0.000 2.224 17 Q HA -0.180 4.159 4.340 -0.001 0.000 0.203 17 Q C 1.693 177.656 176.000 -0.060 0.000 0.970 17 Q CA 1.525 57.282 55.803 -0.077 0.000 0.865 17 Q CB -0.246 28.321 28.738 -0.285 0.000 0.922 17 Q HN 0.835 nan 8.270 nan 0.000 0.445 18 W N -0.502 120.870 121.300 0.120 0.000 2.381 18 W HA 0.007 4.666 4.660 -0.000 0.000 0.301 18 W C 2.216 178.768 176.519 0.055 0.000 1.205 18 W CA 0.598 57.992 57.345 0.082 0.000 1.285 18 W CB -0.307 29.162 29.460 0.016 0.000 1.133 18 W HN 0.309 nan 8.180 nan 0.000 0.521 19 G N -0.063 108.919 108.800 0.302 0.000 2.422 19 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 19 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 19 G C 1.087 176.195 174.900 0.347 0.000 1.140 19 G CA 1.299 46.566 45.100 0.279 0.000 0.775 19 G HN 0.088 nan 8.290 nan 0.000 0.545 20 D N 1.000 121.551 120.400 0.252 0.000 2.123 20 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 20 D C 2.783 179.196 176.300 0.188 0.000 0.992 20 D CA 1.531 55.650 54.000 0.200 0.000 0.833 20 D CB -0.303 40.551 40.800 0.091 0.000 0.954 20 D HN 0.562 nan 8.370 nan 0.000 0.455 21 M N -0.464 119.243 119.600 0.179 0.000 2.349 21 M HA 0.062 4.541 4.480 -0.001 0.000 0.266 21 M C 1.997 178.374 176.300 0.128 0.000 1.076 21 M CA 1.224 56.616 55.300 0.153 0.000 1.126 21 M CB -0.243 32.487 32.600 0.217 0.000 1.392 21 M HN -0.167 nan 8.290 nan 0.000 0.440 22 E N 1.017 121.287 120.200 0.116 0.000 2.051 22 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 22 E C 1.630 178.140 176.600 -0.150 0.000 0.991 22 E CA 1.632 57.999 56.400 -0.055 0.000 0.799 22 E CB -0.087 29.478 29.700 -0.225 0.000 0.748 22 E HN 0.608 nan 8.360 nan 0.000 0.449 23 F N 1.223 121.204 119.950 0.051 0.000 2.206 23 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 23 F C 2.260 178.066 175.800 0.011 0.000 1.090 23 F CA 0.739 58.755 58.000 0.026 0.000 1.323 23 F CB -0.335 38.678 39.000 0.022 0.000 1.028 23 F HN 0.036 nan 8.300 nan 0.000 0.492 24 N N 0.303 119.105 118.700 0.170 0.000 2.166 24 N HA -0.125 4.615 4.740 -0.001 0.000 0.186 24 N C 2.207 177.733 175.510 0.028 0.000 1.019 24 N CA 1.359 54.455 53.050 0.076 0.000 0.856 24 N CB -0.987 37.523 38.487 0.038 0.000 0.993 24 N HN 0.368 nan 8.380 nan 0.000 0.426 25 G N 0.310 109.114 108.800 0.007 0.000 2.394 25 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.215 25 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.215 25 G C 1.627 176.547 174.900 0.032 0.000 1.165 25 G CA 0.936 46.042 45.100 0.011 0.000 0.784 25 G HN 0.427 nan 8.290 nan 0.000 0.535 26 A N 0.615 123.426 122.820 -0.015 0.000 1.969 26 A HA 0.077 4.396 4.320 -0.001 0.000 0.218 26 A C 2.411 179.971 177.584 -0.040 0.000 1.169 26 A CA 1.457 53.459 52.037 -0.058 0.000 0.635 26 A CB -0.317 18.647 19.000 -0.060 0.000 0.810 26 A HN 0.334 nan 8.150 nan 0.000 0.445 27 R N -1.223 119.291 120.500 0.022 0.000 2.066 27 R HA -0.149 4.190 4.340 -0.001 0.000 0.232 27 R C 2.485 178.788 176.300 0.005 0.000 1.131 27 R CA 1.659 57.776 56.100 0.028 0.000 0.955 27 R CB -0.254 30.079 30.300 0.057 0.000 0.851 27 R HN 0.563 nan 8.270 nan 0.000 0.432 28 Q N 0.400 120.217 119.800 0.029 0.000 2.167 28 Q HA -0.056 4.283 4.340 -0.001 0.000 0.202 28 Q C 1.802 177.816 176.000 0.024 0.000 0.970 28 Q CA 1.831 57.681 55.803 0.077 0.000 0.855 28 Q CB -0.101 28.730 28.738 0.155 0.000 0.911 28 Q HN 0.356 nan 8.270 nan 0.000 0.438 29 A N -0.046 122.632 122.820 -0.237 0.000 1.873 29 A HA -0.104 4.216 4.320 -0.001 0.000 0.215 29 A C 2.085 179.490 177.584 -0.300 0.000 1.186 29 A CA 1.311 52.934 52.037 -0.691 0.000 0.616 29 A CB -0.660 17.728 19.000 -1.020 0.000 0.823 29 A HN 0.441 nan 8.150 nan 0.000 0.442 30 I N -0.466 119.998 120.570 -0.176 0.000 2.208 30 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 30 I C 2.545 178.629 176.117 -0.054 0.000 1.097 30 I CA 1.852 63.096 61.300 -0.095 0.000 1.363 30 I CB -0.183 37.785 38.000 -0.053 0.000 1.051 30 I HN 0.361 nan 8.210 nan 0.000 0.413 31 K N 0.715 121.095 120.400 -0.033 0.000 2.057 31 K HA -0.203 4.117 4.320 -0.001 0.000 0.206 31 K C 1.591 178.195 176.600 0.008 0.000 1.050 31 K CA 1.708 57.993 56.287 -0.002 0.000 0.935 31 K CB 0.037 32.547 32.500 0.016 0.000 0.715 31 K HN 0.224 nan 8.250 nan 0.000 0.439 32 D N 0.555 120.964 120.400 0.015 0.000 2.149 32 D HA -0.095 4.545 4.640 -0.001 0.000 0.201 32 D C 1.876 178.189 176.300 0.021 0.000 0.972 32 D CA 0.947 54.975 54.000 0.047 0.000 0.835 32 D CB -0.010 40.865 40.800 0.126 0.000 0.966 32 D HN 0.275 nan 8.370 nan 0.000 0.476 33 I N 1.021 121.580 120.570 -0.018 0.000 2.286 33 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 33 I C 1.865 177.976 176.117 -0.011 0.000 1.104 33 I CA 0.644 61.932 61.300 -0.021 0.000 1.397 33 I CB -0.133 37.834 38.000 -0.055 0.000 1.072 33 I HN -0.100 nan 8.210 nan 0.000 0.417 34 N N 1.219 119.912 118.700 -0.012 0.000 2.223 34 N HA -0.128 4.612 4.740 -0.001 0.000 0.185 34 N C 1.838 177.350 175.510 0.004 0.000 1.016 34 N CA 1.541 54.588 53.050 -0.005 0.000 0.863 34 N CB -0.335 38.149 38.487 -0.004 0.000 0.983 34 N HN 0.349 nan 8.380 nan 0.000 0.429 35 A N 0.567 123.392 122.820 0.010 0.000 2.014 35 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 35 A C 1.660 179.253 177.584 0.016 0.000 1.163 35 A CA 1.083 53.129 52.037 0.015 0.000 0.652 35 A CB -0.087 18.927 19.000 0.023 0.000 0.808 35 A HN 0.179 nan 8.150 nan 0.000 0.449 36 K N -1.177 119.233 120.400 0.016 0.000 2.493 36 K HA 0.333 4.652 4.320 -0.001 0.000 0.207 36 K C 0.735 177.341 176.600 0.010 0.000 1.033 36 K CA 0.407 56.703 56.287 0.016 0.000 1.161 36 K CB 0.127 32.640 32.500 0.022 0.000 0.873 36 K HN 0.547 nan 8.250 nan 0.000 0.491 37 G N 0.045 108.849 108.800 0.007 0.000 2.184 37 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.206 37 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.206 37 G C 0.549 175.450 174.900 0.001 0.000 0.995 37 G CA -0.243 44.860 45.100 0.005 0.000 0.651 37 G HN 0.659 nan 8.290 nan 0.000 0.511 38 G N -0.090 108.709 108.800 -0.002 0.000 2.539 38 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.256 38 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.256 38 G C -0.044 174.849 174.900 -0.012 0.000 1.233 38 G CA 0.097 45.193 45.100 -0.008 0.000 0.936 38 G HN 1.145 nan 8.290 nan 0.000 0.571 39 I N 2.123 122.685 120.570 -0.014 0.000 2.316 39 I HA 0.297 4.467 4.170 -0.001 0.000 0.286 39 I C 0.995 177.107 176.117 -0.009 0.000 1.107 39 I CA -0.220 61.069 61.300 -0.018 0.000 1.219 39 I CB 0.029 38.011 38.000 -0.029 0.000 1.455 39 I HN 0.650 nan 8.210 nan 0.000 0.498 40 K N 4.210 124.607 120.400 -0.006 0.000 3.077 40 K HA -0.261 4.059 4.320 -0.001 0.000 0.264 40 K C 1.056 177.656 176.600 0.001 0.000 1.008 40 K CA 0.693 56.978 56.287 -0.002 0.000 0.740 40 K CB -1.507 30.991 32.500 -0.002 0.000 1.273 40 K HN 1.064 nan 8.250 nan 0.000 0.477 41 G N -0.490 108.311 108.800 0.001 0.000 2.284 41 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.216 41 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.216 41 G C -0.121 174.781 174.900 0.004 0.000 1.009 41 G CA 0.183 45.285 45.100 0.003 0.000 0.625 41 G HN 0.368 nan 8.290 nan 0.000 0.501 42 D N 0.941 121.343 120.400 0.004 0.000 2.313 42 D HA 0.457 5.097 4.640 -0.001 0.000 0.247 42 D C 0.234 176.537 176.300 0.005 0.000 1.094 42 D CA 0.025 54.029 54.000 0.007 0.000 0.925 42 D CB 1.551 42.358 40.800 0.012 0.000 1.188 42 D HN 0.379 nan 8.370 nan 0.000 0.430 43 K N 1.796 122.201 120.400 0.008 0.000 2.211 43 K HA 0.305 4.625 4.320 -0.001 0.000 0.275 43 K C -0.405 176.200 176.600 0.009 0.000 1.024 43 K CA -0.595 55.695 56.287 0.005 0.000 0.887 43 K CB 0.603 33.106 32.500 0.006 0.000 1.084 43 K HN 0.329 nan 8.250 nan 0.000 0.463 44 L N 4.740 125.964 121.223 0.000 0.000 2.418 44 L HA 0.169 4.509 4.340 -0.001 0.000 0.274 44 L C -0.592 176.283 176.870 0.009 0.000 1.135 44 L CA -0.549 54.292 54.840 0.002 0.000 0.870 44 L CB 1.018 43.065 42.059 -0.020 0.000 1.154 44 L HN 0.375 nan 8.230 nan 0.000 0.462 45 V N 2.962 122.890 119.914 0.023 0.000 2.409 45 V HA 0.469 4.588 4.120 -0.001 0.000 0.291 45 V C 0.598 176.713 176.094 0.035 0.000 1.020 45 V CA -0.622 61.692 62.300 0.023 0.000 0.848 45 V CB 1.604 33.441 31.823 0.023 0.000 0.990 45 V HN 0.842 nan 8.190 nan 0.000 0.430 46 G N 3.605 112.424 108.800 0.032 0.000 2.325 46 G HA2 0.537 4.497 3.960 -0.001 0.000 0.298 46 G HA3 0.537 4.497 3.960 -0.001 0.000 0.298 46 G C -0.738 174.192 174.900 0.050 0.000 1.134 46 G CA -0.284 44.847 45.100 0.051 0.000 0.876 46 G HN 0.558 nan 8.290 nan 0.000 0.452 47 V N 3.081 123.042 119.914 0.078 0.000 2.357 47 V HA 0.296 4.416 4.120 -0.001 0.000 0.284 47 V C -0.031 176.084 176.094 0.035 0.000 1.018 47 V CA -0.751 61.563 62.300 0.023 0.000 0.841 47 V CB 1.269 33.133 31.823 0.068 0.000 0.991 47 V HN 0.794 nan 8.190 nan 0.000 0.437 48 E N 4.017 124.161 120.200 -0.093 0.000 2.197 48 E HA 0.539 4.889 4.350 -0.001 0.000 0.281 48 E C -1.622 174.856 176.600 -0.203 0.000 0.995 48 E CA -0.423 55.990 56.400 0.023 0.000 0.808 48 E CB 1.560 31.228 29.700 -0.053 0.000 1.093 48 E HN 0.631 nan 8.360 nan 0.000 0.394 49 Y N 0.939 121.326 120.300 0.145 0.000 2.409 49 Y HA 0.210 4.760 4.550 -0.000 0.000 0.343 49 Y C -0.320 175.674 175.900 0.158 0.000 0.973 49 Y CA -1.130 57.035 58.100 0.109 0.000 1.064 49 Y CB 1.675 40.200 38.460 0.107 0.000 1.207 49 Y HN 0.422 nan 8.280 nan 0.000 0.452 50 D N 2.143 122.678 120.400 0.226 0.000 2.373 50 D HA 0.116 4.756 4.640 -0.001 0.000 0.227 50 D C 0.077 176.494 176.300 0.196 0.000 1.091 50 D CA -0.516 53.591 54.000 0.177 0.000 0.840 50 D CB 0.870 41.708 40.800 0.063 0.000 1.060 50 D HN 0.666 nan 8.370 nan 0.000 0.502 51 D N 3.232 123.764 120.400 0.220 0.000 2.369 51 D HA 0.089 4.729 4.640 -0.001 0.000 0.211 51 D C 1.041 177.411 176.300 0.116 0.000 1.077 51 D CA 0.360 54.469 54.000 0.182 0.000 0.842 51 D CB -0.208 40.747 40.800 0.258 0.000 0.947 51 D HN 0.422 nan 8.370 nan 0.000 0.509 52 A N -0.456 122.430 122.820 0.110 0.000 2.816 52 A HA -0.287 4.032 4.320 -0.001 0.000 0.270 52 A C 1.341 178.950 177.584 0.041 0.000 1.413 52 A CA 0.543 52.621 52.037 0.068 0.000 0.866 52 A CB -2.826 16.202 19.000 0.048 0.000 1.032 52 A HN 0.756 nan 8.150 nan 0.000 0.642 53 c N -1.200 117.430 118.600 0.050 0.000 4.028 53 c HA -0.104 4.466 4.570 -0.001 0.000 0.300 53 c C 0.331 174.422 174.090 0.002 0.000 1.399 53 c CA 1.691 58.025 56.329 0.009 0.000 2.051 53 c CB -2.304 40.174 42.510 -0.054 0.000 1.318 53 c HN 1.188 nan 8.230 nan 0.000 0.696 54 D N -1.006 119.401 120.400 0.012 0.000 2.629 54 D HA 0.461 5.101 4.640 -0.001 0.000 0.250 54 D C -1.020 175.274 176.300 -0.010 0.000 1.126 54 D CA -1.639 52.366 54.000 0.008 0.000 0.852 54 D CB 1.662 42.471 40.800 0.015 0.000 1.335 54 D HN -0.035 nan 8.370 nan 0.000 0.518 55 P HA -0.187 nan 4.420 nan 0.000 0.216 55 P C 1.096 178.369 177.300 -0.044 0.000 1.150 55 P CA 1.084 64.161 63.100 -0.038 0.000 0.843 55 P CB 0.259 31.948 31.700 -0.020 0.000 0.787 56 K N -0.348 120.039 120.400 -0.022 0.000 2.103 56 K HA -0.122 4.197 4.320 -0.001 0.000 0.204 56 K C 2.209 178.801 176.600 -0.014 0.000 1.052 56 K CA 1.117 57.393 56.287 -0.019 0.000 0.945 56 K CB -0.161 32.335 32.500 -0.007 0.000 0.722 56 K HN 0.120 nan 8.250 nan 0.000 0.443 57 Q N -0.451 119.349 119.800 -0.001 0.000 2.230 57 Q HA -0.040 4.300 4.340 -0.001 0.000 0.202 57 Q C 1.769 177.783 176.000 0.024 0.000 0.963 57 Q CA 0.907 56.723 55.803 0.021 0.000 0.866 57 Q CB 0.108 28.869 28.738 0.039 0.000 0.931 57 Q HN 0.334 nan 8.270 nan 0.000 0.452 58 A N -0.324 122.483 122.820 -0.023 0.000 1.930 58 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 58 A C 2.140 179.657 177.584 -0.112 0.000 1.175 58 A CA 1.061 53.043 52.037 -0.093 0.000 0.627 58 A CB -0.477 18.367 19.000 -0.260 0.000 0.815 58 A HN 0.241 nan 8.150 nan 0.000 0.443 59 V N -0.100 119.750 119.914 -0.108 0.000 2.358 59 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 59 V C 3.061 179.118 176.094 -0.062 0.000 1.047 59 V CA 1.831 64.065 62.300 -0.109 0.000 1.035 59 V CB -1.150 30.620 31.823 -0.089 0.000 0.658 59 V HN 0.606 nan 8.190 nan 0.000 0.452 60 A N -0.230 122.577 122.820 -0.022 0.000 1.908 60 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 60 A C 2.390 179.990 177.584 0.026 0.000 1.181 60 A CA 2.233 54.273 52.037 0.006 0.000 0.627 60 A CB -0.700 18.315 19.000 0.024 0.000 0.818 60 A HN 0.345 nan 8.150 nan 0.000 0.445 61 V N -0.294 119.653 119.914 0.055 0.000 2.358 61 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 61 V C 3.053 179.141 176.094 -0.010 0.000 1.047 61 V CA 1.855 64.195 62.300 0.067 0.000 1.035 61 V CB -1.213 30.712 31.823 0.171 0.000 0.658 61 V HN 0.628 nan 8.190 nan 0.000 0.452 62 A N 0.502 123.334 122.820 0.020 0.000 1.877 62 A HA -0.290 4.029 4.320 -0.001 0.000 0.216 62 A C 2.019 179.576 177.584 -0.045 0.000 1.186 62 A CA 2.429 54.444 52.037 -0.038 0.000 0.620 62 A CB -0.897 17.887 19.000 -0.360 0.000 0.822 62 A HN 0.687 nan 8.150 nan 0.000 0.443 63 N N -0.794 117.870 118.700 -0.061 0.000 2.223 63 N HA -0.156 4.584 4.740 -0.001 0.000 0.185 63 N C 1.797 177.301 175.510 -0.010 0.000 1.016 63 N CA 1.441 54.469 53.050 -0.037 0.000 0.863 63 N CB -0.138 38.328 38.487 -0.035 0.000 0.983 63 N HN 0.608 nan 8.380 nan 0.000 0.429 64 K N 1.235 121.633 120.400 -0.003 0.000 2.026 64 K HA -0.037 4.283 4.320 -0.001 0.000 0.208 64 K C 1.789 178.389 176.600 -0.000 0.000 1.048 64 K CA 0.977 57.281 56.287 0.027 0.000 0.929 64 K CB -0.043 32.512 32.500 0.092 0.000 0.713 64 K HN 0.097 nan 8.250 nan 0.000 0.439 65 I N 0.536 121.041 120.570 -0.109 0.000 2.264 65 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 65 I C 2.073 178.181 176.117 -0.015 0.000 1.111 65 I CA 0.921 62.146 61.300 -0.125 0.000 1.382 65 I CB -0.127 37.750 38.000 -0.205 0.000 1.060 65 I HN 0.032 nan 8.210 nan 0.000 0.418 66 V N 0.804 120.730 119.914 0.020 0.000 2.295 66 V HA -0.331 3.788 4.120 -0.001 0.000 0.246 66 V C 2.254 178.349 176.094 0.001 0.000 1.049 66 V CA 2.256 64.565 62.300 0.016 0.000 1.024 66 V CB -0.862 30.969 31.823 0.014 0.000 0.648 66 V HN 0.544 nan 8.190 nan 0.000 0.447 67 N N -0.080 118.624 118.700 0.007 0.000 2.244 67 N HA -0.182 4.558 4.740 -0.001 0.000 0.183 67 N C 1.342 176.864 175.510 0.020 0.000 1.016 67 N CA 1.402 54.459 53.050 0.011 0.000 0.866 67 N CB -0.059 38.439 38.487 0.018 0.000 0.980 67 N HN 0.445 nan 8.380 nan 0.000 0.430 68 D N -0.354 120.068 120.400 0.036 0.000 2.348 68 D HA 0.022 4.662 4.640 -0.001 0.000 0.216 68 D C 1.224 177.537 176.300 0.023 0.000 0.970 68 D CA 0.948 54.980 54.000 0.052 0.000 0.889 68 D CB -0.253 40.617 40.800 0.118 0.000 0.912 68 D HN 0.498 nan 8.370 nan 0.000 0.524 69 G N 0.404 109.202 108.800 -0.003 0.000 2.157 69 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.248 69 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.248 69 G C 0.349 175.210 174.900 -0.066 0.000 0.979 69 G CA -0.144 44.938 45.100 -0.031 0.000 0.650 69 G HN 0.352 nan 8.290 nan 0.000 0.529 70 I N 0.519 121.053 120.570 -0.060 0.000 2.441 70 I HA 0.264 4.433 4.170 -0.001 0.000 0.287 70 I C 1.047 177.044 176.117 -0.199 0.000 1.049 70 I CA -0.274 60.960 61.300 -0.110 0.000 1.381 70 I CB 1.159 39.138 38.000 -0.036 0.000 1.409 70 I HN -0.137 nan 8.210 nan 0.000 0.523 71 K N 5.314 125.481 120.400 -0.388 0.000 2.374 71 K HA 0.210 4.530 4.320 -0.001 0.000 0.202 71 K C -1.035 175.252 176.600 -0.521 0.000 1.040 71 K CA 0.135 56.134 56.287 -0.480 0.000 1.085 71 K CB 0.393 32.539 32.500 -0.590 0.000 0.873 71 K HN 0.374 nan 8.250 nan 0.000 0.539 72 Y N -0.242 119.998 120.300 -0.101 0.000 2.391 72 Y HA 0.454 5.004 4.550 -0.001 0.000 0.341 72 Y C -0.115 175.680 175.900 -0.175 0.000 0.965 72 Y CA -1.585 56.439 58.100 -0.126 0.000 1.067 72 Y CB 1.889 40.298 38.460 -0.086 0.000 1.199 72 Y HN -0.402 nan 8.280 nan 0.000 0.450 73 V N 5.123 124.983 119.914 -0.090 0.000 2.482 73 V HA 0.348 4.467 4.120 -0.001 0.000 0.295 73 V C -0.485 175.520 176.094 -0.148 0.000 1.026 73 V CA -0.744 61.427 62.300 -0.215 0.000 0.856 73 V CB 1.829 33.328 31.823 -0.539 0.000 1.001 73 V HN 0.580 nan 8.190 nan 0.000 0.424 74 I N 4.993 125.499 120.570 -0.107 0.000 2.256 74 I HA 0.676 4.846 4.170 -0.001 0.000 0.294 74 I C 0.822 176.857 176.117 -0.138 0.000 1.127 74 I CA 0.630 61.872 61.300 -0.097 0.000 1.247 74 I CB 0.109 38.062 38.000 -0.078 0.000 1.460 74 I HN 0.839 nan 8.210 nan 0.000 0.511 75 G N 5.388 114.109 108.800 -0.132 0.000 2.340 75 G HA2 0.269 4.229 3.960 -0.001 0.000 0.299 75 G HA3 0.269 4.229 3.960 -0.001 0.000 0.299 75 G C -0.722 174.191 174.900 0.021 0.000 1.291 75 G CA -0.675 44.335 45.100 -0.149 0.000 0.841 75 G HN 0.450 nan 8.290 nan 0.000 0.500 76 H N -1.273 117.831 119.070 0.056 0.000 2.469 76 H HA 0.410 4.966 4.556 -0.001 0.000 0.289 76 H C 1.132 176.438 175.328 -0.036 0.000 1.595 76 H CA -0.228 55.837 56.048 0.027 0.000 1.536 76 H CB 1.484 31.279 29.762 0.055 0.000 1.726 76 H HN 0.248 nan 8.280 nan 0.000 0.794 77 L N 0.019 121.288 121.223 0.078 0.000 2.185 77 L HA 0.123 4.462 4.340 -0.001 0.000 0.198 77 L C 0.628 177.423 176.870 -0.126 0.000 1.079 77 L CA 1.081 55.876 54.840 -0.076 0.000 0.780 77 L CB 0.200 42.212 42.059 -0.077 0.000 0.955 77 L HN 0.453 nan 8.230 nan 0.000 0.462 78 c N -0.963 117.594 118.600 -0.073 0.000 2.362 78 c HA 0.342 4.912 4.570 -0.001 0.000 0.363 78 c C 2.217 176.295 174.090 -0.019 0.000 1.220 78 c CA -0.359 55.917 56.329 -0.088 0.000 2.379 78 c CB 1.175 43.644 42.510 -0.069 0.000 2.351 78 c HN 0.470 nan 8.230 nan 0.000 0.582 79 S N 1.108 116.816 115.700 0.012 0.000 2.371 79 S HA -0.125 4.345 4.470 -0.001 0.000 0.224 79 S C 2.075 176.699 174.600 0.039 0.000 1.029 79 S CA 1.703 59.931 58.200 0.047 0.000 0.978 79 S CB -0.264 62.999 63.200 0.104 0.000 0.833 79 S HN 0.960 nan 8.310 nan 0.000 0.466 80 S N 1.563 117.295 115.700 0.054 0.000 2.481 80 S HA -0.032 4.437 4.470 -0.001 0.000 0.231 80 S C 1.831 176.421 174.600 -0.017 0.000 0.996 80 S CA 1.065 59.284 58.200 0.031 0.000 0.942 80 S CB -0.337 62.900 63.200 0.061 0.000 0.768 80 S HN 0.559 nan 8.310 nan 0.000 0.520 81 S N 0.762 116.440 115.700 -0.037 0.000 2.441 81 S HA 0.022 4.491 4.470 -0.001 0.000 0.224 81 S C 1.805 176.263 174.600 -0.238 0.000 1.043 81 S CA 0.764 58.890 58.200 -0.123 0.000 0.948 81 S CB -1.136 62.014 63.200 -0.083 0.000 0.810 81 S HN 0.438 nan 8.310 nan 0.000 0.504 82 T N 2.123 116.619 114.554 -0.096 0.000 2.821 82 T HA -0.036 4.314 4.350 -0.001 0.000 0.267 82 T C 1.909 176.604 174.700 -0.010 0.000 1.046 82 T CA 1.451 63.544 62.100 -0.011 0.000 1.139 82 T CB -0.329 68.596 68.868 0.096 0.000 0.871 82 T HN 0.487 nan 8.240 nan 0.000 0.454 83 Q N 0.350 120.137 119.800 -0.021 0.000 2.016 83 Q HA -0.063 4.276 4.340 -0.001 0.000 0.200 83 Q C -0.598 175.386 176.000 -0.027 0.000 0.978 83 Q CA 1.342 57.139 55.803 -0.011 0.000 0.833 83 Q CB -0.593 28.133 28.738 -0.020 0.000 0.895 83 Q HN 0.385 nan 8.270 nan 0.000 0.427 84 P HA -0.121 nan 4.420 nan 0.000 0.217 84 P C 0.732 177.943 177.300 -0.147 0.000 1.150 84 P CA 1.824 64.873 63.100 -0.085 0.000 0.832 84 P CB -0.128 31.516 31.700 -0.094 0.000 0.787 85 A N 0.973 123.650 122.820 -0.238 0.000 1.972 85 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 85 A C 2.454 179.790 177.584 -0.414 0.000 1.169 85 A CA 2.224 54.027 52.037 -0.389 0.000 0.635 85 A CB -1.547 17.182 19.000 -0.452 0.000 0.810 85 A HN 0.392 nan 8.150 nan 0.000 0.446 86 S N 0.159 115.833 115.700 -0.043 0.000 2.447 86 S HA -0.159 4.311 4.470 -0.001 0.000 0.233 86 S C 1.265 175.967 174.600 0.169 0.000 1.006 86 S CA 1.263 59.575 58.200 0.188 0.000 0.957 86 S CB -0.433 62.937 63.200 0.284 0.000 0.773 86 S HN 0.529 nan 8.310 nan 0.000 0.507 87 D N 1.964 122.427 120.400 0.106 0.000 2.117 87 D HA 0.005 4.645 4.640 -0.001 0.000 0.197 87 D C 1.895 178.125 176.300 -0.117 0.000 0.987 87 D CA 1.165 55.204 54.000 0.064 0.000 0.829 87 D CB -0.356 40.477 40.800 0.055 0.000 0.961 87 D HN 0.465 nan 8.370 nan 0.000 0.460 88 I N 0.235 120.681 120.570 -0.207 0.000 2.252 88 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 88 I C 2.157 178.159 176.117 -0.192 0.000 1.102 88 I CA 0.893 62.045 61.300 -0.246 0.000 1.385 88 I CB -0.178 37.616 38.000 -0.344 0.000 1.064 88 I HN -0.035 nan 8.210 nan 0.000 0.414 89 Y N 0.635 120.892 120.300 -0.072 0.000 2.200 89 Y HA -0.233 4.317 4.550 -0.001 0.000 0.290 89 Y C 2.567 178.329 175.900 -0.230 0.000 1.137 89 Y CA 1.208 59.248 58.100 -0.100 0.000 1.163 89 Y CB -0.946 37.499 38.460 -0.025 0.000 0.988 89 Y HN 0.153 nan 8.280 nan 0.000 0.518 90 E N 0.762 120.875 120.200 -0.145 0.000 2.058 90 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 90 E C 1.774 178.095 176.600 -0.465 0.000 0.997 90 E CA 1.767 57.896 56.400 -0.452 0.000 0.801 90 E CB -0.410 28.817 29.700 -0.788 0.000 0.746 90 E HN 0.418 nan 8.360 nan 0.000 0.450 91 D N -0.509 119.704 120.400 -0.313 0.000 2.144 91 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 91 D C 1.176 177.367 176.300 -0.183 0.000 0.984 91 D CA 1.169 55.036 54.000 -0.222 0.000 0.834 91 D CB 0.067 40.772 40.800 -0.158 0.000 0.955 91 D HN 0.137 nan 8.370 nan 0.000 0.465 92 E N -0.728 119.377 120.200 -0.159 0.000 2.463 92 E HA 0.178 4.528 4.350 -0.001 0.000 0.193 92 E C 1.117 177.647 176.600 -0.116 0.000 1.041 92 E CA 0.504 56.843 56.400 -0.101 0.000 0.879 92 E CB 0.447 30.122 29.700 -0.041 0.000 0.997 92 E HN 0.356 nan 8.360 nan 0.000 0.478 93 G N 2.110 110.754 108.800 -0.260 0.000 2.273 93 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.280 93 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.280 93 G C 0.171 175.085 174.900 0.022 0.000 1.047 93 G CA 0.230 45.194 45.100 -0.227 0.000 0.869 93 G HN 0.264 nan 8.290 nan 0.000 0.502 94 I N 0.025 120.585 120.570 -0.016 0.000 2.359 94 I HA 0.419 4.589 4.170 -0.001 0.000 0.294 94 I C 0.849 177.012 176.117 0.077 0.000 0.987 94 I CA -1.009 60.302 61.300 0.019 0.000 1.225 94 I CB 1.633 39.618 38.000 -0.026 0.000 1.366 94 I HN 0.229 nan 8.210 nan 0.000 0.466 95 L N 7.504 128.777 121.223 0.083 0.000 2.416 95 L HA 0.344 4.684 4.340 -0.001 0.000 0.272 95 L C -0.486 176.351 176.870 -0.055 0.000 1.161 95 L CA 0.355 55.242 54.840 0.078 0.000 0.845 95 L CB 0.383 42.520 42.059 0.131 0.000 1.119 95 L HN 0.677 nan 8.230 nan 0.000 0.464 96 M N 6.900 126.481 119.600 -0.032 0.000 2.165 96 M HA 0.464 4.943 4.480 -0.001 0.000 0.283 96 M C -1.710 174.580 176.300 -0.018 0.000 0.978 96 M CA -0.427 54.827 55.300 -0.076 0.000 0.948 96 M CB 1.471 34.067 32.600 -0.006 0.000 1.599 96 M HN 0.550 nan 8.290 nan 0.000 0.450 97 I N 2.882 123.428 120.570 -0.041 0.000 2.382 97 I HA 0.273 4.443 4.170 -0.001 0.000 0.286 97 I C -0.109 176.016 176.117 0.014 0.000 1.002 97 I CA -0.462 60.830 61.300 -0.013 0.000 1.135 97 I CB 2.017 39.993 38.000 -0.040 0.000 1.288 97 I HN 0.572 nan 8.210 nan 0.000 0.448 98 S N 7.958 123.691 115.700 0.054 0.000 2.438 98 S HA 0.430 4.899 4.470 -0.001 0.000 0.293 98 S C -1.579 173.059 174.600 0.065 0.000 1.141 98 S CA -1.494 56.738 58.200 0.053 0.000 1.080 98 S CB 1.001 64.247 63.200 0.077 0.000 0.978 98 S HN 0.443 nan 8.310 nan 0.000 0.479 99 P HA 0.243 nan 4.420 nan 0.000 0.251 99 P C 0.842 178.225 177.300 0.138 0.000 1.223 99 P CA 0.307 63.473 63.100 0.109 0.000 0.796 99 P CB 0.164 31.916 31.700 0.087 0.000 1.068 100 G N -0.518 108.266 108.800 -0.026 0.000 2.649 100 G HA2 0.338 4.298 3.960 -0.001 0.000 0.199 100 G HA3 0.338 4.298 3.960 -0.001 0.000 0.199 100 G C 0.410 175.208 174.900 -0.170 0.000 1.085 100 G CA 0.295 45.236 45.100 -0.264 0.000 0.804 100 G HN 0.355 nan 8.290 nan 0.000 0.671 101 A N 1.377 124.162 122.820 -0.058 0.000 2.444 101 A HA 0.503 4.822 4.320 -0.001 0.000 0.273 101 A C 1.381 178.984 177.584 0.032 0.000 1.136 101 A CA 0.863 52.889 52.037 -0.018 0.000 0.799 101 A CB 0.164 19.179 19.000 0.025 0.000 1.081 101 A HN 0.452 nan 8.150 nan 0.000 0.509 102 T N -0.054 114.541 114.554 0.068 0.000 3.001 102 T HA 0.078 4.428 4.350 -0.001 0.000 0.251 102 T C 0.670 175.437 174.700 0.112 0.000 1.040 102 T CA -0.072 62.098 62.100 0.117 0.000 0.985 102 T CB -0.301 68.693 68.868 0.209 0.000 1.011 102 T HN 0.628 nan 8.240 nan 0.000 0.509 103 N N 2.905 121.676 118.700 0.118 0.000 2.483 103 N HA 0.071 4.811 4.740 -0.001 0.000 0.264 103 N C -1.832 173.702 175.510 0.039 0.000 1.197 103 N CA -1.178 51.918 53.050 0.076 0.000 0.927 103 N CB 1.669 40.203 38.487 0.079 0.000 1.065 103 N HN 0.007 nan 8.380 nan 0.000 0.461 104 P HA -0.088 nan 4.420 nan 0.000 0.219 104 P C 0.862 178.160 177.300 -0.004 0.000 1.150 104 P CA 0.947 64.054 63.100 0.013 0.000 0.814 104 P CB 0.212 31.915 31.700 0.004 0.000 0.787 105 E N -0.344 119.845 120.200 -0.017 0.000 2.209 105 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 105 E C 1.788 178.344 176.600 -0.073 0.000 0.993 105 E CA 0.397 56.771 56.400 -0.044 0.000 0.819 105 E CB -0.546 29.128 29.700 -0.043 0.000 0.745 105 E HN 0.010 nan 8.360 nan 0.000 0.477 106 L N 0.834 122.029 121.223 -0.047 0.000 2.043 106 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 106 L C 2.099 178.916 176.870 -0.088 0.000 1.075 106 L CA 2.536 57.342 54.840 -0.056 0.000 0.752 106 L CB -0.633 41.431 42.059 0.008 0.000 0.891 106 L HN 0.262 nan 8.230 nan 0.000 0.432 107 T N -4.320 110.209 114.554 -0.041 0.000 3.176 107 T HA 0.185 4.535 4.350 -0.001 0.000 0.263 107 T C 0.987 175.668 174.700 -0.033 0.000 1.021 107 T CA -0.314 61.775 62.100 -0.019 0.000 0.905 107 T CB 0.022 68.916 68.868 0.043 0.000 1.057 107 T HN 0.298 nan 8.240 nan 0.000 0.558 108 Q N 0.960 120.716 119.800 -0.073 0.000 2.189 108 Q HA 0.333 4.673 4.340 -0.001 0.000 0.221 108 Q C 0.707 176.656 176.000 -0.085 0.000 0.848 108 Q CA 0.014 55.784 55.803 -0.055 0.000 1.007 108 Q CB 0.600 29.314 28.738 -0.040 0.000 1.116 108 Q HN 0.552 nan 8.270 nan 0.000 0.481 109 R N -0.898 119.507 120.500 -0.159 0.000 2.565 109 R HA 0.245 4.585 4.340 -0.001 0.000 0.347 109 R C 0.680 176.973 176.300 -0.011 0.000 1.010 109 R CA 0.340 56.335 56.100 -0.174 0.000 1.126 109 R CB 0.911 30.956 30.300 -0.425 0.000 1.331 109 R HN 0.244 nan 8.270 nan 0.000 0.552 110 G N 0.807 109.639 108.800 0.053 0.000 2.176 110 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.252 110 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.252 110 G C -0.420 174.668 174.900 0.313 0.000 1.024 110 G CA -0.174 45.019 45.100 0.155 0.000 0.755 110 G HN 0.172 nan 8.290 nan 0.000 0.507 111 Y N 0.152 120.486 120.300 0.056 0.000 2.319 111 Y HA 0.401 4.951 4.550 -0.001 0.000 0.328 111 Y C 1.622 177.581 175.900 0.097 0.000 1.133 111 Y CA -0.678 57.471 58.100 0.081 0.000 1.265 111 Y CB 1.058 39.566 38.460 0.079 0.000 1.218 111 Y HN 0.327 nan 8.280 nan 0.000 0.508 112 Q N 1.055 121.015 119.800 0.267 0.000 2.352 112 Q HA 0.003 4.342 4.340 -0.001 0.000 0.212 112 Q C 0.227 176.260 176.000 0.056 0.000 0.888 112 Q CA 0.444 56.334 55.803 0.144 0.000 0.934 112 Q CB 0.351 29.142 28.738 0.090 0.000 1.093 112 Q HN 0.783 nan 8.270 nan 0.000 0.523 113 H N -0.824 118.269 119.070 0.038 0.000 2.652 113 H HA 0.193 4.749 4.556 -0.000 0.000 0.274 113 H C -0.323 175.026 175.328 0.034 0.000 1.021 113 H CA 0.004 56.062 56.048 0.018 0.000 1.187 113 H CB 0.793 30.561 29.762 0.010 0.000 1.505 113 H HN -0.004 nan 8.280 nan 0.000 0.530 114 I N 1.543 122.221 120.570 0.181 0.000 2.404 114 I HA 0.360 4.530 4.170 -0.001 0.000 0.293 114 I C -0.008 176.148 176.117 0.064 0.000 0.992 114 I CA -0.419 60.974 61.300 0.154 0.000 1.149 114 I CB 0.994 39.144 38.000 0.249 0.000 1.315 114 I HN 0.113 nan 8.210 nan 0.000 0.446 115 M N 6.082 125.696 119.600 0.024 0.000 2.779 115 M HA 0.671 5.151 4.480 -0.001 0.000 0.277 115 M C -0.735 175.613 176.300 0.079 0.000 1.284 115 M CA -0.915 54.381 55.300 -0.007 0.000 0.801 115 M CB 3.547 36.001 32.600 -0.243 0.000 1.712 115 M HN 0.540 nan 8.290 nan 0.000 0.453 116 R N -1.243 119.367 120.500 0.183 0.000 2.710 116 R HA 0.630 4.969 4.340 -0.001 0.000 0.270 116 R C -0.596 175.913 176.300 0.347 0.000 1.021 116 R CA -0.568 55.654 56.100 0.204 0.000 0.889 116 R CB 1.320 31.702 30.300 0.136 0.000 1.243 116 R HN 0.794 nan 8.270 nan 0.000 0.464 117 T N -2.430 112.276 114.554 0.253 0.000 3.023 117 T HA 0.355 4.705 4.350 -0.001 0.000 0.253 117 T C 0.891 175.654 174.700 0.104 0.000 1.038 117 T CA 0.200 62.445 62.100 0.241 0.000 0.962 117 T CB 0.397 69.413 68.868 0.248 0.000 1.018 117 T HN 0.684 nan 8.240 nan 0.000 0.521 118 A N 1.193 124.029 122.820 0.027 0.000 2.346 118 A HA 0.727 5.047 4.320 -0.001 0.000 0.252 118 A C 1.066 178.290 177.584 -0.600 0.000 1.089 118 A CA -0.149 51.778 52.037 -0.183 0.000 0.797 118 A CB -0.297 18.732 19.000 0.048 0.000 1.047 118 A HN 0.489 nan 8.150 nan 0.000 0.494 119 G N -0.970 107.069 108.800 -1.269 0.000 2.516 119 G HA2 0.493 4.453 3.960 -0.001 0.000 0.276 119 G HA3 0.493 4.453 3.960 -0.001 0.000 0.276 119 G C -0.311 174.534 174.900 -0.093 0.000 1.390 119 G CA -0.633 43.889 45.100 -0.964 0.000 1.050 119 G HN 0.700 nan 8.290 nan 0.000 0.519 120 L N -0.965 120.352 121.223 0.156 0.000 2.333 120 L HA 0.363 4.702 4.340 -0.001 0.000 0.269 120 L C 0.293 177.229 176.870 0.109 0.000 1.010 120 L CA -0.841 54.075 54.840 0.127 0.000 0.818 120 L CB 2.317 44.438 42.059 0.103 0.000 1.306 120 L HN 0.402 nan 8.230 nan 0.000 0.430 121 D N -0.499 119.918 120.400 0.028 0.000 2.323 121 D HA -0.077 4.562 4.640 -0.001 0.000 0.209 121 D C 1.891 178.154 176.300 -0.060 0.000 0.973 121 D CA 0.944 54.903 54.000 -0.068 0.000 0.874 121 D CB 0.297 41.053 40.800 -0.072 0.000 0.930 121 D HN 0.605 nan 8.370 nan 0.000 0.521 122 S N -0.445 115.250 115.700 -0.009 0.000 2.469 122 S HA -0.104 4.366 4.470 -0.001 0.000 0.238 122 S C 1.977 176.589 174.600 0.019 0.000 0.998 122 S CA 0.928 59.127 58.200 -0.002 0.000 0.957 122 S CB 0.082 63.291 63.200 0.016 0.000 0.764 122 S HN 0.044 nan 8.310 nan 0.000 0.514 123 S N 0.748 116.483 115.700 0.058 0.000 2.468 123 S HA 0.098 4.568 4.470 -0.001 0.000 0.226 123 S C 2.001 176.625 174.600 0.041 0.000 1.051 123 S CA 0.419 58.687 58.200 0.114 0.000 0.943 123 S CB -0.283 63.081 63.200 0.272 0.000 0.810 123 S HN 0.655 nan 8.310 nan 0.000 0.509 124 Q N 0.468 120.171 119.800 -0.161 0.000 2.123 124 Q HA 0.018 4.357 4.340 -0.001 0.000 0.199 124 Q C 1.960 177.831 176.000 -0.216 0.000 0.966 124 Q CA 1.612 57.144 55.803 -0.451 0.000 0.845 124 Q CB -0.679 27.453 28.738 -1.010 0.000 0.907 124 Q HN 0.579 nan 8.270 nan 0.000 0.439 125 G N 1.132 109.827 108.800 -0.174 0.000 2.453 125 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.215 125 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.215 125 G C -0.956 173.865 174.900 -0.131 0.000 1.201 125 G CA 0.676 45.673 45.100 -0.171 0.000 0.784 125 G HN 0.407 nan 8.290 nan 0.000 0.545 126 P HA -0.041 nan 4.420 nan 0.000 0.218 126 P C 1.945 179.239 177.300 -0.010 0.000 1.148 126 P CA 1.546 64.620 63.100 -0.043 0.000 0.822 126 P CB -0.188 31.502 31.700 -0.017 0.000 0.784 127 T N -0.887 113.675 114.554 0.013 0.000 2.746 127 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 127 T C 1.866 176.613 174.700 0.079 0.000 1.039 127 T CA 1.633 63.772 62.100 0.064 0.000 1.142 127 T CB -0.780 68.154 68.868 0.110 0.000 0.866 127 T HN 0.066 nan 8.240 nan 0.000 0.444 128 A N 1.393 124.240 122.820 0.044 0.000 1.872 128 A HA 0.288 4.608 4.320 -0.001 0.000 0.214 128 A C 2.662 180.286 177.584 0.068 0.000 1.187 128 A CA 1.594 53.689 52.037 0.096 0.000 0.614 128 A CB -1.136 17.917 19.000 0.089 0.000 0.826 128 A HN 0.476 nan 8.150 nan 0.000 0.442 129 A N -0.218 122.577 122.820 -0.042 0.000 1.940 129 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 129 A C 2.147 179.711 177.584 -0.033 0.000 1.176 129 A CA 2.094 54.091 52.037 -0.066 0.000 0.631 129 A CB -0.463 18.480 19.000 -0.096 0.000 0.814 129 A HN 0.537 nan 8.150 nan 0.000 0.446 130 K N -1.913 118.491 120.400 0.006 0.000 2.025 130 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 130 K C 1.943 178.556 176.600 0.020 0.000 1.049 130 K CA 1.652 57.945 56.287 0.009 0.000 0.933 130 K CB -0.362 32.157 32.500 0.032 0.000 0.714 130 K HN 0.526 nan 8.250 nan 0.000 0.438 131 Y N 1.377 121.660 120.300 -0.027 0.000 2.207 131 Y HA -0.186 4.363 4.550 -0.000 0.000 0.287 131 Y C 1.804 177.671 175.900 -0.056 0.000 1.156 131 Y CA 1.516 59.606 58.100 -0.018 0.000 1.182 131 Y CB 0.003 38.478 38.460 0.027 0.000 0.979 131 Y HN 0.047 nan 8.280 nan 0.000 0.521 132 I N -0.805 119.757 120.570 -0.012 0.000 2.353 132 I HA -0.294 3.876 4.170 -0.001 0.000 0.248 132 I C 2.014 177.968 176.117 -0.272 0.000 1.119 132 I CA 1.091 62.256 61.300 -0.226 0.000 1.417 132 I CB -0.263 37.538 38.000 -0.332 0.000 1.078 132 I HN 0.197 nan 8.210 nan 0.000 0.421 133 L N -0.107 121.003 121.223 -0.190 0.000 2.179 133 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 133 L C 1.926 178.699 176.870 -0.162 0.000 1.096 133 L CA 1.194 55.936 54.840 -0.164 0.000 0.779 133 L CB -0.233 41.757 42.059 -0.115 0.000 0.922 133 L HN 0.213 nan 8.230 nan 0.000 0.443 134 E N -1.724 118.367 120.200 -0.182 0.000 2.489 134 E HA 0.064 4.414 4.350 -0.001 0.000 0.204 134 E C 1.039 177.500 176.600 -0.232 0.000 1.006 134 E CA 0.376 56.673 56.400 -0.170 0.000 0.936 134 E CB 0.699 30.322 29.700 -0.129 0.000 1.002 134 E HN 0.351 nan 8.360 nan 0.000 0.488 135 T N -0.668 113.674 114.554 -0.354 0.000 3.313 135 T HA 0.032 4.381 4.350 -0.001 0.000 0.266 135 T C 1.917 176.433 174.700 -0.307 0.000 0.987 135 T CA -0.024 61.829 62.100 -0.411 0.000 1.086 135 T CB 0.080 68.457 68.868 -0.819 0.000 1.159 135 T HN -0.117 nan 8.240 nan 0.000 0.450 136 V N 1.476 121.192 119.914 -0.329 0.000 2.323 136 V HA 0.029 4.149 4.120 -0.001 0.000 0.244 136 V C 0.626 176.629 176.094 -0.152 0.000 1.041 136 V CA 1.133 63.332 62.300 -0.167 0.000 1.025 136 V CB -0.833 30.906 31.823 -0.139 0.000 0.656 136 V HN 0.585 nan 8.190 nan 0.000 0.451 137 K N 0.059 120.339 120.400 -0.200 0.000 3.689 137 K HA -0.155 4.164 4.320 -0.001 0.000 0.276 137 K C -2.335 174.190 176.600 -0.125 0.000 0.932 137 K CA 0.214 56.407 56.287 -0.156 0.000 0.758 137 K CB -1.351 31.081 32.500 -0.113 0.000 1.500 137 K HN 0.491 nan 8.250 nan 0.000 0.448 138 P HA 0.055 nan 4.420 nan 0.000 0.277 138 P C 0.246 177.508 177.300 -0.064 0.000 1.240 138 P CA -0.318 62.726 63.100 -0.093 0.000 0.798 138 P CB 1.074 32.699 31.700 -0.125 0.000 0.979 139 Q N 1.168 120.955 119.800 -0.021 0.000 2.123 139 Q HA 0.052 4.392 4.340 -0.001 0.000 0.196 139 Q C 0.457 176.456 176.000 -0.002 0.000 0.958 139 Q CA 1.308 57.103 55.803 -0.013 0.000 0.841 139 Q CB 0.257 28.995 28.738 -0.001 0.000 0.915 139 Q HN 0.537 nan 8.270 nan 0.000 0.455 140 R N 0.119 120.628 120.500 0.016 0.000 2.502 140 R HA 0.578 4.917 4.340 -0.001 0.000 0.300 140 R C -0.760 175.562 176.300 0.038 0.000 0.984 140 R CA -0.286 55.830 56.100 0.026 0.000 0.882 140 R CB 1.649 31.971 30.300 0.037 0.000 1.180 140 R HN -0.011 nan 8.270 nan 0.000 0.444 141 I N 1.574 122.160 120.570 0.026 0.000 2.603 141 I HA 0.633 4.803 4.170 -0.001 0.000 0.300 141 I C -0.276 175.784 176.117 -0.096 0.000 1.017 141 I CA -0.783 60.551 61.300 0.056 0.000 1.098 141 I CB 2.195 40.249 38.000 0.090 0.000 1.279 141 I HN 0.615 nan 8.210 nan 0.000 0.437 142 A N 6.388 129.096 122.820 -0.187 0.000 2.386 142 A HA 0.833 5.153 4.320 -0.001 0.000 0.311 142 A C -1.065 176.371 177.584 -0.246 0.000 1.068 142 A CA -0.478 51.252 52.037 -0.511 0.000 0.743 142 A CB 1.223 19.676 19.000 -0.911 0.000 1.258 142 A HN 0.476 nan 8.150 nan 0.000 0.429 143 I N 3.646 124.091 120.570 -0.208 0.000 2.389 143 I HA 0.419 4.589 4.170 -0.001 0.000 0.288 143 I C -0.649 175.329 176.117 -0.231 0.000 0.999 143 I CA -0.399 60.873 61.300 -0.047 0.000 1.129 143 I CB 1.027 39.135 38.000 0.180 0.000 1.288 143 I HN 0.377 nan 8.210 nan 0.000 0.444 144 I N 6.244 126.743 120.570 -0.119 0.000 2.693 144 I HA 0.500 4.670 4.170 -0.001 0.000 0.303 144 I C -0.195 175.833 176.117 -0.149 0.000 1.025 144 I CA -0.472 60.750 61.300 -0.131 0.000 1.086 144 I CB 1.870 39.944 38.000 0.122 0.000 1.268 144 I HN 0.722 nan 8.210 nan 0.000 0.440 145 H N 0.613 119.555 119.070 -0.214 0.000 2.966 145 H HA 0.509 5.064 4.556 -0.000 0.000 0.330 145 H C -0.911 174.363 175.328 -0.091 0.000 1.292 145 H CA -0.825 55.033 56.048 -0.316 0.000 1.127 145 H CB 0.936 30.536 29.762 -0.270 0.000 1.863 145 H HN 0.439 nan 8.280 nan 0.000 0.543 146 D N -0.313 120.109 120.400 0.036 0.000 2.424 146 D HA 0.087 4.727 4.640 -0.001 0.000 0.220 146 D C -0.258 176.156 176.300 0.190 0.000 1.150 146 D CA -0.462 53.620 54.000 0.137 0.000 0.831 146 D CB -0.123 40.785 40.800 0.181 0.000 0.981 146 D HN 0.713 nan 8.370 nan 0.000 0.500 147 K N -0.538 120.087 120.400 0.375 0.000 3.209 147 K HA -0.219 4.101 4.320 -0.001 0.000 0.289 147 K C -0.357 176.328 176.600 0.143 0.000 1.191 147 K CA 0.743 57.198 56.287 0.281 0.000 0.851 147 K CB -1.695 30.927 32.500 0.204 0.000 1.242 147 K HN 0.466 nan 8.250 nan 0.000 0.480 148 Q N 0.088 119.958 119.800 0.116 0.000 2.301 148 Q HA 0.215 4.554 4.340 -0.001 0.000 0.267 148 Q C 0.847 176.883 176.000 0.061 0.000 1.035 148 Q CA -0.564 55.300 55.803 0.103 0.000 0.856 148 Q CB 1.600 30.438 28.738 0.167 0.000 1.337 148 Q HN 0.172 nan 8.270 nan 0.000 0.450 149 Q N 0.832 120.673 119.800 0.069 0.000 2.156 149 Q HA -0.301 4.038 4.340 -0.001 0.000 0.211 149 Q C 1.476 177.504 176.000 0.046 0.000 0.995 149 Q CA 2.213 58.043 55.803 0.045 0.000 0.877 149 Q CB -0.065 28.708 28.738 0.057 0.000 0.920 149 Q HN 0.724 nan 8.270 nan 0.000 0.416 150 Y N -0.566 119.707 120.300 -0.045 0.000 2.133 150 Y HA -0.023 4.526 4.550 -0.001 0.000 0.287 150 Y C 1.982 177.783 175.900 -0.165 0.000 1.134 150 Y CA 1.983 60.024 58.100 -0.097 0.000 1.133 150 Y CB -0.781 37.618 38.460 -0.102 0.000 0.987 150 Y HN 0.126 nan 8.280 nan 0.000 0.502 151 G N -0.405 108.179 108.800 -0.359 0.000 2.404 151 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.214 151 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.214 151 G C 1.570 176.288 174.900 -0.302 0.000 1.189 151 G CA 0.689 45.496 45.100 -0.488 0.000 0.789 151 G HN 0.488 nan 8.290 nan 0.000 0.533 152 E N 0.240 120.318 120.200 -0.203 0.000 2.085 152 E HA -0.087 4.263 4.350 -0.001 0.000 0.194 152 E C 2.636 179.121 176.600 -0.191 0.000 0.994 152 E CA 1.008 57.231 56.400 -0.295 0.000 0.801 152 E CB -0.445 29.070 29.700 -0.310 0.000 0.743 152 E HN 0.335 nan 8.360 nan 0.000 0.453 153 G N 0.999 109.700 108.800 -0.164 0.000 2.446 153 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 153 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 153 G C 1.554 176.366 174.900 -0.147 0.000 1.168 153 G CA 0.660 45.680 45.100 -0.133 0.000 0.771 153 G HN 0.204 nan 8.290 nan 0.000 0.551 154 L N 0.573 121.665 121.223 -0.218 0.000 2.093 154 L HA 0.041 4.380 4.340 -0.001 0.000 0.208 154 L C 3.370 180.181 176.870 -0.097 0.000 1.085 154 L CA 0.898 55.621 54.840 -0.195 0.000 0.755 154 L CB -0.237 41.646 42.059 -0.294 0.000 0.904 154 L HN 0.303 nan 8.230 nan 0.000 0.435 155 A N -0.033 122.781 122.820 -0.009 0.000 1.902 155 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 155 A C 2.350 180.042 177.584 0.179 0.000 1.181 155 A CA 1.402 53.521 52.037 0.137 0.000 0.623 155 A CB -0.424 18.675 19.000 0.165 0.000 0.818 155 A HN 0.324 nan 8.150 nan 0.000 0.443 156 R N -0.777 119.780 120.500 0.096 0.000 2.148 156 R HA -0.049 4.291 4.340 -0.001 0.000 0.223 156 R C 2.506 178.759 176.300 -0.079 0.000 1.088 156 R CA 1.175 57.261 56.100 -0.023 0.000 0.985 156 R CB -0.310 29.929 30.300 -0.101 0.000 0.880 156 R HN 0.555 nan 8.270 nan 0.000 0.451 157 S N 0.320 115.962 115.700 -0.097 0.000 2.357 157 S HA -0.072 4.398 4.470 -0.001 0.000 0.221 157 S C 2.005 176.518 174.600 -0.146 0.000 1.031 157 S CA 0.932 59.060 58.200 -0.119 0.000 0.982 157 S CB -0.003 63.119 63.200 -0.131 0.000 0.853 157 S HN 0.079 nan 8.310 nan 0.000 0.458 158 V N 2.062 121.847 119.914 -0.216 0.000 2.358 158 V HA -0.172 3.947 4.120 -0.001 0.000 0.246 158 V C 2.681 178.688 176.094 -0.145 0.000 1.047 158 V CA 2.253 64.383 62.300 -0.283 0.000 1.035 158 V CB -0.881 30.552 31.823 -0.650 0.000 0.658 158 V HN 0.619 nan 8.190 nan 0.000 0.452 159 Q N -0.130 119.632 119.800 -0.062 0.000 2.077 159 Q HA -0.293 4.047 4.340 -0.001 0.000 0.206 159 Q C 1.946 177.909 176.000 -0.062 0.000 0.989 159 Q CA 2.384 58.177 55.803 -0.016 0.000 0.853 159 Q CB -0.194 28.552 28.738 0.013 0.000 0.907 159 Q HN 0.616 nan 8.270 nan 0.000 0.418 160 D N -0.550 119.799 120.400 -0.084 0.000 2.117 160 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 160 D C 1.765 178.022 176.300 -0.071 0.000 0.987 160 D CA 1.427 55.379 54.000 -0.080 0.000 0.829 160 D CB -0.603 40.147 40.800 -0.083 0.000 0.961 160 D HN 0.514 nan 8.370 nan 0.000 0.460 161 G N 0.612 109.364 108.800 -0.081 0.000 2.422 161 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.218 161 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.218 161 G C 1.785 176.643 174.900 -0.071 0.000 1.146 161 G CA 0.337 45.392 45.100 -0.075 0.000 0.769 161 G HN 0.255 nan 8.290 nan 0.000 0.547 162 L N -0.386 120.792 121.223 -0.074 0.000 2.131 162 L HA 0.075 4.414 4.340 -0.001 0.000 0.206 162 L C 2.861 179.698 176.870 -0.054 0.000 1.087 162 L CA 0.885 55.684 54.840 -0.069 0.000 0.767 162 L CB -0.233 41.788 42.059 -0.065 0.000 0.917 162 L HN 0.117 nan 8.230 nan 0.000 0.441 163 K N 0.234 120.605 120.400 -0.049 0.000 2.211 163 K HA -0.084 4.236 4.320 -0.001 0.000 0.203 163 K C 2.228 178.803 176.600 -0.041 0.000 1.050 163 K CA 1.048 57.310 56.287 -0.042 0.000 0.945 163 K CB -0.150 32.324 32.500 -0.045 0.000 0.732 163 K HN 0.263 nan 8.250 nan 0.000 0.451 164 A N 1.414 124.207 122.820 -0.045 0.000 1.908 164 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 164 A C 2.121 179.683 177.584 -0.038 0.000 1.181 164 A CA 1.951 53.965 52.037 -0.040 0.000 0.627 164 A CB -0.422 18.554 19.000 -0.041 0.000 0.818 164 A HN 0.314 nan 8.150 nan 0.000 0.445 165 A N -1.060 121.734 122.820 -0.043 0.000 2.337 165 A HA 0.273 4.593 4.320 -0.001 0.000 0.227 165 A C 0.604 178.164 177.584 -0.041 0.000 1.259 165 A CA 0.285 52.297 52.037 -0.043 0.000 0.870 165 A CB -0.524 18.445 19.000 -0.052 0.000 0.927 165 A HN 0.546 nan 8.150 nan 0.000 0.497 166 N N -1.098 117.580 118.700 -0.036 0.000 2.735 166 N HA -0.187 4.553 4.740 -0.001 0.000 0.248 166 N C 0.346 175.837 175.510 -0.031 0.000 1.083 166 N CA 0.764 53.796 53.050 -0.030 0.000 0.703 166 N CB -1.497 36.975 38.487 -0.025 0.000 1.005 166 N HN 0.748 nan 8.380 nan 0.000 0.550 167 A N 0.726 123.522 122.820 -0.039 0.000 2.332 167 A HA 0.209 4.529 4.320 -0.001 0.000 0.258 167 A C 0.808 178.376 177.584 -0.027 0.000 1.087 167 A CA -0.288 51.722 52.037 -0.044 0.000 0.802 167 A CB 0.335 19.294 19.000 -0.068 0.000 1.042 167 A HN 0.412 nan 8.150 nan 0.000 0.489 168 N N 1.486 120.173 118.700 -0.022 0.000 2.549 168 N HA 0.246 4.986 4.740 -0.001 0.000 0.267 168 N C -0.887 174.626 175.510 0.006 0.000 1.182 168 N CA -0.349 52.699 53.050 -0.002 0.000 1.019 168 N CB 0.061 38.550 38.487 0.003 0.000 1.380 168 N HN 0.339 nan 8.380 nan 0.000 0.505 169 V N 4.422 124.344 119.914 0.013 0.000 2.387 169 V HA 0.011 4.130 4.120 -0.001 0.000 0.260 169 V C 1.414 177.537 176.094 0.048 0.000 1.054 169 V CA -0.265 62.050 62.300 0.025 0.000 0.967 169 V CB 1.035 32.881 31.823 0.038 0.000 1.036 169 V HN 0.431 nan 8.190 nan 0.000 0.481 170 V N 5.348 125.284 119.914 0.037 0.000 2.346 170 V HA 0.068 4.188 4.120 -0.001 0.000 0.244 170 V C 0.485 176.729 176.094 0.251 0.000 1.037 170 V CA 1.543 63.915 62.300 0.121 0.000 1.029 170 V CB -0.483 31.427 31.823 0.146 0.000 0.663 170 V HN 0.850 nan 8.190 nan 0.000 0.454 171 F N -2.479 117.536 119.950 0.108 0.000 2.668 171 F HA 0.707 5.234 4.527 -0.001 0.000 0.309 171 F C -1.438 174.486 175.800 0.206 0.000 1.117 171 F CA -2.118 55.964 58.000 0.137 0.000 0.951 171 F CB 1.611 40.669 39.000 0.097 0.000 1.323 171 F HN -0.111 nan 8.300 nan 0.000 0.451 172 F N 1.873 121.999 119.950 0.293 0.000 2.529 172 F HA 0.687 5.214 4.527 -0.000 0.000 0.320 172 F C -1.478 174.500 175.800 0.296 0.000 1.118 172 F CA -0.275 57.851 58.000 0.210 0.000 0.915 172 F CB 1.539 40.628 39.000 0.149 0.000 1.161 172 F HN 0.788 nan 8.300 nan 0.000 0.445 173 D N 2.840 123.160 120.400 -0.133 0.000 2.717 173 D HA 0.532 5.172 4.640 -0.001 0.000 0.223 173 D C -0.997 175.034 176.300 -0.449 0.000 1.240 173 D CA -0.284 53.694 54.000 -0.037 0.000 0.801 173 D CB 2.169 43.074 40.800 0.174 0.000 1.556 173 D HN 0.828 nan 8.370 nan 0.000 0.462 174 G N 0.632 109.196 108.800 -0.393 0.000 2.417 174 G HA2 0.673 4.633 3.960 -0.001 0.000 0.334 174 G HA3 0.673 4.633 3.960 -0.001 0.000 0.334 174 G C -0.531 174.243 174.900 -0.209 0.000 1.150 174 G CA -0.610 44.096 45.100 -0.657 0.000 0.923 174 G HN 0.598 nan 8.290 nan 0.000 0.485 175 I N -2.239 118.257 120.570 -0.123 0.000 3.042 175 I HA 0.708 4.878 4.170 -0.001 0.000 0.310 175 I C -0.103 176.042 176.117 0.047 0.000 1.117 175 I CA -0.946 60.362 61.300 0.013 0.000 1.003 175 I CB 1.984 40.060 38.000 0.126 0.000 1.228 175 I HN 0.297 nan 8.210 nan 0.000 0.443 176 T N 2.948 117.520 114.554 0.030 0.000 2.856 176 T HA 0.651 5.001 4.350 -0.001 0.000 0.292 176 T C 0.243 174.987 174.700 0.072 0.000 0.980 176 T CA -0.201 61.924 62.100 0.042 0.000 1.091 176 T CB 1.019 69.890 68.868 0.004 0.000 0.936 176 T HN 0.891 nan 8.240 nan 0.000 0.503 177 A N 2.043 124.925 122.820 0.103 0.000 2.511 177 A HA 0.537 4.857 4.320 -0.001 0.000 0.242 177 A C 1.551 179.176 177.584 0.069 0.000 1.069 177 A CA 0.326 52.437 52.037 0.123 0.000 0.763 177 A CB -0.731 18.353 19.000 0.140 0.000 1.001 177 A HN 1.521 nan 8.150 nan 0.000 0.498 178 G N 0.836 109.676 108.800 0.066 0.000 2.213 178 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.236 178 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.236 178 G C 0.152 175.046 174.900 -0.010 0.000 0.991 178 G CA 0.177 45.293 45.100 0.027 0.000 0.629 178 G HN 0.801 nan 8.290 nan 0.000 0.517 179 E N 0.808 120.980 120.200 -0.046 0.000 2.465 179 E HA 0.187 4.537 4.350 -0.001 0.000 0.260 179 E C 0.779 177.244 176.600 -0.225 0.000 0.980 179 E CA 0.187 56.453 56.400 -0.225 0.000 0.927 179 E CB 0.660 30.087 29.700 -0.454 0.000 0.934 179 E HN 0.292 nan 8.360 nan 0.000 0.459 180 K N 1.701 121.972 120.400 -0.216 0.000 2.355 180 K HA 0.093 4.413 4.320 -0.001 0.000 0.198 180 K C -0.152 176.363 176.600 -0.141 0.000 1.039 180 K CA 0.021 56.258 56.287 -0.083 0.000 1.075 180 K CB 0.511 32.994 32.500 -0.029 0.000 0.870 180 K HN 0.261 nan 8.250 nan 0.000 0.540 181 D N -0.085 120.087 120.400 -0.380 0.000 2.453 181 D HA 0.244 4.883 4.640 -0.001 0.000 0.238 181 D C -0.678 175.349 176.300 -0.456 0.000 1.088 181 D CA -0.537 53.303 54.000 -0.268 0.000 0.854 181 D CB 0.291 40.989 40.800 -0.170 0.000 1.076 181 D HN -0.163 nan 8.370 nan 0.000 0.533 182 F N 1.370 121.298 119.950 -0.037 0.000 2.668 182 F HA 0.093 4.619 4.527 -0.000 0.000 0.301 182 F C 2.276 178.066 175.800 -0.016 0.000 1.106 182 F CA -0.250 57.730 58.000 -0.034 0.000 1.289 182 F CB 0.285 39.249 39.000 -0.060 0.000 1.006 182 F HN 0.311 nan 8.300 nan 0.000 0.535 183 S N 0.144 115.899 115.700 0.091 0.000 2.399 183 S HA -0.201 4.269 4.470 -0.001 0.000 0.231 183 S C 2.306 176.938 174.600 0.053 0.000 1.022 183 S CA 1.022 59.261 58.200 0.066 0.000 0.983 183 S CB -0.500 62.718 63.200 0.031 0.000 0.803 183 S HN 0.278 nan 8.310 nan 0.000 0.480 184 A N 1.817 124.655 122.820 0.030 0.000 1.898 184 A HA 0.134 4.454 4.320 -0.001 0.000 0.216 184 A C 2.230 179.839 177.584 0.041 0.000 1.181 184 A CA 1.473 53.520 52.037 0.017 0.000 0.620 184 A CB -0.863 18.129 19.000 -0.012 0.000 0.819 184 A HN 0.528 nan 8.150 nan 0.000 0.442 185 L N -0.094 121.183 121.223 0.090 0.000 2.056 185 L HA -0.046 4.294 4.340 -0.001 0.000 0.207 185 L C 2.138 179.099 176.870 0.152 0.000 1.078 185 L CA 1.655 56.578 54.840 0.139 0.000 0.749 185 L CB -0.442 41.754 42.059 0.229 0.000 0.901 185 L HN 0.412 nan 8.230 nan 0.000 0.433 186 I N -0.438 120.219 120.570 0.145 0.000 2.315 186 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 186 I C 2.529 178.706 176.117 0.099 0.000 1.117 186 I CA 1.050 62.429 61.300 0.131 0.000 1.404 186 I CB -0.541 37.529 38.000 0.116 0.000 1.071 186 I HN 0.347 nan 8.210 nan 0.000 0.419 187 A N 0.565 123.428 122.820 0.072 0.000 1.930 187 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 187 A C 2.423 180.033 177.584 0.043 0.000 1.175 187 A CA 1.411 53.477 52.037 0.048 0.000 0.627 187 A CB -0.561 18.456 19.000 0.028 0.000 0.815 187 A HN 0.318 nan 8.150 nan 0.000 0.443 188 R N -0.360 120.161 120.500 0.036 0.000 2.096 188 R HA -0.051 4.289 4.340 -0.001 0.000 0.235 188 R C 1.781 178.143 176.300 0.104 0.000 1.127 188 R CA 1.393 57.495 56.100 0.003 0.000 0.968 188 R CB -0.348 29.891 30.300 -0.102 0.000 0.861 188 R HN 0.544 nan 8.270 nan 0.000 0.440 189 L N 0.195 121.517 121.223 0.165 0.000 2.156 189 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 189 L C 2.405 179.342 176.870 0.112 0.000 1.095 189 L CA 1.138 56.088 54.840 0.182 0.000 0.770 189 L CB -0.264 41.885 42.059 0.149 0.000 0.914 189 L HN 0.110 nan 8.230 nan 0.000 0.439 190 K N 0.017 120.468 120.400 0.086 0.000 2.007 190 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 190 K C 2.207 178.841 176.600 0.057 0.000 1.047 190 K CA 0.929 57.254 56.287 0.063 0.000 0.937 190 K CB 0.027 32.559 32.500 0.053 0.000 0.718 190 K HN 0.121 nan 8.250 nan 0.000 0.438 191 K N 1.206 121.637 120.400 0.051 0.000 2.026 191 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 191 K C 1.676 178.307 176.600 0.051 0.000 1.048 191 K CA 1.387 57.697 56.287 0.039 0.000 0.929 191 K CB -0.113 32.399 32.500 0.019 0.000 0.713 191 K HN 0.302 nan 8.250 nan 0.000 0.439 192 E N 0.891 121.138 120.200 0.079 0.000 2.476 192 E HA -0.029 4.321 4.350 -0.001 0.000 0.191 192 E C -0.201 176.464 176.600 0.109 0.000 1.064 192 E CA -0.275 56.191 56.400 0.109 0.000 0.866 192 E CB -0.111 29.695 29.700 0.177 0.000 0.952 192 E HN 0.181 nan 8.360 nan 0.000 0.492 193 N N 1.345 120.096 118.700 0.084 0.000 2.758 193 N HA -0.158 4.582 4.740 -0.001 0.000 0.248 193 N C -0.792 174.753 175.510 0.057 0.000 1.076 193 N CA 0.387 53.474 53.050 0.062 0.000 0.696 193 N CB -0.875 37.642 38.487 0.050 0.000 0.979 193 N HN 0.138 nan 8.380 nan 0.000 0.550 194 I N 1.627 122.235 120.570 0.063 0.000 2.471 194 I HA 0.037 4.206 4.170 -0.001 0.000 0.286 194 I C 1.571 177.683 176.117 -0.010 0.000 1.079 194 I CA 0.148 61.463 61.300 0.026 0.000 1.398 194 I CB 0.991 38.993 38.000 0.003 0.000 1.403 194 I HN 0.189 nan 8.210 nan 0.000 0.530 195 D N 4.931 125.336 120.400 0.008 0.000 2.369 195 D HA 0.034 4.674 4.640 -0.001 0.000 0.211 195 D C -0.117 176.204 176.300 0.036 0.000 1.077 195 D CA 0.077 54.085 54.000 0.012 0.000 0.842 195 D CB 0.167 40.991 40.800 0.040 0.000 0.947 195 D HN 0.264 nan 8.370 nan 0.000 0.509 196 F N 0.463 120.316 119.950 -0.162 0.000 2.588 196 F HA 0.523 5.050 4.527 -0.000 0.000 0.314 196 F C -1.917 173.741 175.800 -0.237 0.000 1.134 196 F CA -0.973 56.916 58.000 -0.185 0.000 0.961 196 F CB 1.936 40.886 39.000 -0.084 0.000 1.239 196 F HN -0.265 nan 8.300 nan 0.000 0.448 197 V N 6.166 125.449 119.914 -1.051 0.000 2.588 197 V HA 0.311 4.431 4.120 -0.001 0.000 0.304 197 V C -1.467 174.218 176.094 -0.682 0.000 1.042 197 V CA -0.886 61.001 62.300 -0.687 0.000 0.877 197 V CB 1.821 33.255 31.823 -0.650 0.000 0.996 197 V HN 0.682 nan 8.190 nan 0.000 0.425 198 Y N 5.072 125.208 120.300 -0.274 0.000 2.335 198 Y HA 0.564 5.113 4.550 -0.000 0.000 0.339 198 Y C -0.958 174.948 175.900 0.010 0.000 0.987 198 Y CA -0.634 57.426 58.100 -0.068 0.000 1.140 198 Y CB 1.127 39.652 38.460 0.108 0.000 1.173 198 Y HN 0.663 nan 8.280 nan 0.000 0.486 199 Y N 5.332 125.315 120.300 -0.528 0.000 2.342 199 Y HA 0.583 5.133 4.550 -0.001 0.000 0.338 199 Y C -0.027 175.575 175.900 -0.496 0.000 0.965 199 Y CA -1.312 56.575 58.100 -0.354 0.000 1.159 199 Y CB 1.276 39.587 38.460 -0.247 0.000 1.157 199 Y HN 0.787 nan 8.280 nan 0.000 0.486 200 G N 3.516 111.827 108.800 -0.815 0.000 2.404 200 G HA2 0.541 4.501 3.960 -0.001 0.000 0.316 200 G HA3 0.541 4.501 3.960 -0.001 0.000 0.316 200 G C -0.118 174.187 174.900 -0.992 0.000 1.074 200 G CA 0.231 44.931 45.100 -0.667 0.000 0.989 200 G HN 1.171 nan 8.290 nan 0.000 0.430 201 G N 1.172 109.486 108.800 -0.809 0.000 2.360 201 G HA2 0.396 4.356 3.960 -0.001 0.000 0.276 201 G HA3 0.396 4.356 3.960 -0.001 0.000 0.276 201 G C -1.618 173.171 174.900 -0.186 0.000 1.256 201 G CA -0.820 43.949 45.100 -0.551 0.000 0.890 201 G HN 0.378 nan 8.290 nan 0.000 0.486 202 Y N -0.502 119.975 120.300 0.295 0.000 2.596 202 Y HA 0.467 5.017 4.550 -0.000 0.000 0.326 202 Y C 1.730 177.743 175.900 0.189 0.000 1.167 202 Y CA -0.140 58.116 58.100 0.260 0.000 1.246 202 Y CB 0.658 39.181 38.460 0.105 0.000 1.347 202 Y HN 0.710 nan 8.280 nan 0.000 0.515 203 Y N -1.337 119.195 120.300 0.387 0.000 2.224 203 Y HA 0.010 4.559 4.550 -0.001 0.000 0.289 203 Y C -1.354 174.578 175.900 0.053 0.000 1.146 203 Y CA 0.634 58.815 58.100 0.134 0.000 1.182 203 Y CB -2.292 36.194 38.460 0.044 0.000 0.983 203 Y HN 0.350 nan 8.280 nan 0.000 0.524 204 P HA -0.111 nan 4.420 nan 0.000 0.216 204 P C 0.988 178.270 177.300 -0.030 0.000 1.150 204 P CA 2.068 65.114 63.100 -0.090 0.000 0.837 204 P CB 0.118 31.709 31.700 -0.182 0.000 0.786 205 E N -1.609 118.576 120.200 -0.025 0.000 2.122 205 E HA -0.056 4.293 4.350 -0.001 0.000 0.190 205 E C 1.900 178.199 176.600 -0.502 0.000 0.977 205 E CA 0.712 57.045 56.400 -0.110 0.000 0.820 205 E CB -0.820 28.907 29.700 0.044 0.000 0.770 205 E HN 0.083 nan 8.360 nan 0.000 0.462 206 M N 0.064 119.403 119.600 -0.434 0.000 2.159 206 M HA -0.020 4.459 4.480 -0.001 0.000 0.263 206 M C 1.906 177.938 176.300 -0.445 0.000 1.063 206 M CA 1.918 56.898 55.300 -0.534 0.000 1.110 206 M CB -0.560 31.899 32.600 -0.234 0.000 1.374 206 M HN 0.152 nan 8.290 nan 0.000 0.411 207 G N -0.799 107.848 108.800 -0.255 0.000 2.404 207 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.215 207 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.215 207 G C 1.411 176.177 174.900 -0.223 0.000 1.174 207 G CA 0.489 45.476 45.100 -0.187 0.000 0.780 207 G HN 0.458 nan 8.290 nan 0.000 0.537 208 Q N -0.239 119.433 119.800 -0.214 0.000 2.050 208 Q HA -0.009 4.330 4.340 -0.001 0.000 0.202 208 Q C 2.488 178.274 176.000 -0.357 0.000 0.980 208 Q CA 0.983 56.693 55.803 -0.156 0.000 0.840 208 Q CB -0.494 28.296 28.738 0.087 0.000 0.898 208 Q HN 0.523 nan 8.270 nan 0.000 0.424 209 M N 0.119 119.253 119.600 -0.777 0.000 2.080 209 M HA -0.190 4.290 4.480 -0.001 0.000 0.260 209 M C 2.065 177.967 176.300 -0.664 0.000 1.068 209 M CA 1.323 56.065 55.300 -0.930 0.000 1.109 209 M CB -0.061 31.824 32.600 -1.191 0.000 1.342 209 M HN 0.159 nan 8.290 nan 0.000 0.405 210 L N -0.810 120.008 121.223 -0.675 0.000 2.017 210 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 210 L C 2.684 179.371 176.870 -0.306 0.000 1.073 210 L CA 1.511 55.994 54.840 -0.596 0.000 0.745 210 L CB -0.740 41.037 42.059 -0.470 0.000 0.894 210 L HN 0.346 nan 8.230 nan 0.000 0.432 211 R N 0.056 120.427 120.500 -0.216 0.000 2.080 211 R HA -0.219 4.121 4.340 -0.001 0.000 0.236 211 R C 2.309 178.562 176.300 -0.077 0.000 1.137 211 R CA 1.897 57.931 56.100 -0.109 0.000 0.943 211 R CB -0.183 30.073 30.300 -0.073 0.000 0.846 211 R HN 0.438 nan 8.270 nan 0.000 0.431 212 Q N -0.582 119.169 119.800 -0.081 0.000 2.167 212 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 212 Q C 2.080 178.073 176.000 -0.012 0.000 0.970 212 Q CA 1.281 57.072 55.803 -0.020 0.000 0.855 212 Q CB -0.017 28.739 28.738 0.031 0.000 0.911 212 Q HN 0.448 nan 8.270 nan 0.000 0.438 213 A N 1.215 124.005 122.820 -0.050 0.000 1.902 213 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 213 A C 1.972 179.579 177.584 0.038 0.000 1.181 213 A CA 1.092 53.141 52.037 0.020 0.000 0.623 213 A CB -0.166 18.861 19.000 0.045 0.000 0.818 213 A HN 0.104 nan 8.150 nan 0.000 0.443 214 R N 0.536 121.040 120.500 0.007 0.000 2.193 214 R HA -0.035 4.305 4.340 -0.001 0.000 0.213 214 R C 2.390 178.703 176.300 0.022 0.000 1.055 214 R CA 1.354 57.469 56.100 0.025 0.000 0.995 214 R CB -1.267 29.041 30.300 0.013 0.000 0.893 214 R HN 0.737 nan 8.270 nan 0.000 0.459 215 S N 0.480 116.188 115.700 0.014 0.000 2.402 215 S HA -0.085 4.385 4.470 -0.001 0.000 0.229 215 S C 1.797 176.411 174.600 0.024 0.000 1.021 215 S CA 1.074 59.283 58.200 0.017 0.000 0.974 215 S CB -0.403 62.804 63.200 0.013 0.000 0.800 215 S HN 0.173 nan 8.310 nan 0.000 0.484 216 V N -2.196 117.736 119.914 0.030 0.000 3.514 216 V HA 0.696 4.816 4.120 -0.001 0.000 0.301 216 V C 1.389 177.506 176.094 0.039 0.000 1.346 216 V CA 0.066 62.387 62.300 0.034 0.000 1.156 216 V CB -0.932 30.915 31.823 0.039 0.000 1.029 216 V HN 0.786 nan 8.190 nan 0.000 0.428 217 G N 0.329 109.153 108.800 0.041 0.000 2.159 217 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.256 217 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.256 217 G C -0.155 174.777 174.900 0.054 0.000 0.977 217 G CA 0.273 45.399 45.100 0.043 0.000 0.652 217 G HN 0.657 nan 8.290 nan 0.000 0.531 218 L N 0.343 121.606 121.223 0.067 0.000 2.525 218 L HA 0.354 4.693 4.340 -0.001 0.000 0.278 218 L C 1.475 178.398 176.870 0.089 0.000 1.218 218 L CA 1.066 55.955 54.840 0.082 0.000 0.878 218 L CB 0.473 42.602 42.059 0.117 0.000 1.127 218 L HN 0.176 nan 8.230 nan 0.000 0.492 219 K N 2.029 122.471 120.400 0.069 0.000 2.387 219 K HA 0.161 4.481 4.320 -0.001 0.000 0.203 219 K C 0.015 176.644 176.600 0.047 0.000 1.030 219 K CA -0.079 56.247 56.287 0.065 0.000 1.099 219 K CB 0.196 32.726 32.500 0.051 0.000 0.863 219 K HN 0.666 nan 8.250 nan 0.000 0.529 220 T N 2.651 117.209 114.554 0.007 0.000 2.866 220 T HA -0.069 4.281 4.350 -0.001 0.000 0.293 220 T C 0.247 174.830 174.700 -0.196 0.000 1.005 220 T CA 0.408 62.411 62.100 -0.162 0.000 1.162 220 T CB 0.572 69.209 68.868 -0.385 0.000 0.968 220 T HN 0.106 nan 8.240 nan 0.000 0.530 221 Q N 2.506 122.206 119.800 -0.166 0.000 2.313 221 Q HA 0.370 4.710 4.340 -0.001 0.000 0.266 221 Q C -1.369 174.356 176.000 -0.459 0.000 0.989 221 Q CA 0.249 55.997 55.803 -0.092 0.000 0.890 221 Q CB 0.135 28.953 28.738 0.133 0.000 1.200 221 Q HN 0.539 nan 8.270 nan 0.000 0.396 222 F N 3.277 123.105 119.950 -0.204 0.000 2.507 222 F HA 0.627 5.154 4.527 -0.000 0.000 0.327 222 F C 0.152 175.796 175.800 -0.259 0.000 1.068 222 F CA -0.789 57.018 58.000 -0.321 0.000 0.965 222 F CB 1.783 40.648 39.000 -0.225 0.000 1.192 222 F HN 0.548 nan 8.300 nan 0.000 0.476 223 M N 1.187 120.711 119.600 -0.127 0.000 2.520 223 M HA 0.776 5.256 4.480 -0.001 0.000 0.283 223 M C -1.235 174.909 176.300 -0.260 0.000 1.237 223 M CA -0.211 55.062 55.300 -0.045 0.000 0.885 223 M CB 2.607 35.324 32.600 0.195 0.000 1.727 223 M HN 0.709 nan 8.290 nan 0.000 0.468 224 G N 2.022 110.683 108.800 -0.232 0.000 2.649 224 G HA2 0.737 4.697 3.960 -0.001 0.000 0.290 224 G HA3 0.737 4.697 3.960 -0.001 0.000 0.290 224 G C -3.542 171.278 174.900 -0.134 0.000 1.426 224 G CA -0.929 43.917 45.100 -0.424 0.000 0.794 224 G HN 0.436 nan 8.290 nan 0.000 0.483 225 P HA 0.196 nan 4.420 nan 0.000 0.293 225 P C 0.520 177.920 177.300 0.167 0.000 1.304 225 P CA -0.240 62.901 63.100 0.069 0.000 0.767 225 P CB 1.273 32.966 31.700 -0.011 0.000 1.247 226 E N 0.124 120.475 120.200 0.250 0.000 2.265 226 E HA -0.126 4.224 4.350 -0.001 0.000 0.196 226 E C 1.791 178.581 176.600 0.317 0.000 0.996 226 E CA 1.915 58.498 56.400 0.306 0.000 0.832 226 E CB -1.522 28.411 29.700 0.387 0.000 0.756 226 E HN 0.599 nan 8.360 nan 0.000 0.491 227 G N 1.669 110.667 108.800 0.330 0.000 2.470 227 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.220 227 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.220 227 G C 1.656 177.022 174.900 0.776 0.000 1.121 227 G CA 1.316 46.688 45.100 0.452 0.000 0.766 227 G HN 0.364 nan 8.290 nan 0.000 0.553 228 V N -1.854 118.325 119.914 0.441 0.000 3.506 228 V HA 0.403 4.523 4.120 -0.001 0.000 0.263 228 V C 1.653 177.742 176.094 -0.009 0.000 1.203 228 V CA 0.661 63.128 62.300 0.278 0.000 1.133 228 V CB -0.242 31.628 31.823 0.078 0.000 0.802 228 V HN 0.183 nan 8.190 nan 0.000 0.459 229 G N 2.552 111.369 108.800 0.029 0.000 3.213 229 G HA2 0.225 4.184 3.960 -0.001 0.000 0.263 229 G HA3 0.225 4.184 3.960 -0.001 0.000 0.263 229 G C -0.094 174.835 174.900 0.048 0.000 0.829 229 G CA -0.230 44.642 45.100 -0.379 0.000 1.983 229 G HN 0.510 nan 8.290 nan 0.000 0.616 230 N N 0.393 118.973 118.700 -0.200 0.000 2.381 230 N HA 0.436 5.176 4.740 -0.001 0.000 0.294 230 N C 1.230 176.661 175.510 -0.132 0.000 1.216 230 N CA -0.286 52.549 53.050 -0.359 0.000 0.803 230 N CB 2.056 39.923 38.487 -1.034 0.000 1.372 230 N HN 0.044 nan 8.380 nan 0.000 0.500 231 A N 1.014 123.733 122.820 -0.168 0.000 2.015 231 A HA -0.064 4.255 4.320 -0.001 0.000 0.219 231 A C 1.911 179.431 177.584 -0.107 0.000 1.163 231 A CA 1.498 53.510 52.037 -0.042 0.000 0.646 231 A CB -0.412 18.546 19.000 -0.070 0.000 0.806 231 A HN 0.659 nan 8.150 nan 0.000 0.448 232 S N -0.414 115.096 115.700 -0.317 0.000 2.423 232 S HA -0.114 4.356 4.470 -0.001 0.000 0.231 232 S C 1.767 176.294 174.600 -0.121 0.000 1.014 232 S CA 1.156 59.206 58.200 -0.251 0.000 0.965 232 S CB -0.393 62.556 63.200 -0.419 0.000 0.785 232 S HN 0.517 nan 8.310 nan 0.000 0.495 233 L N 2.592 123.719 121.223 -0.160 0.000 1.990 233 L HA -0.183 4.157 4.340 -0.001 0.000 0.213 233 L C 2.438 179.300 176.870 -0.013 0.000 1.072 233 L CA 2.407 57.194 54.840 -0.088 0.000 0.755 233 L CB -0.979 40.911 42.059 -0.282 0.000 0.889 233 L HN 0.419 nan 8.230 nan 0.000 0.432 234 S N -1.662 114.094 115.700 0.094 0.000 2.428 234 S HA -0.115 4.354 4.470 -0.001 0.000 0.230 234 S C 1.688 176.329 174.600 0.068 0.000 1.014 234 S CA 1.083 59.365 58.200 0.137 0.000 0.957 234 S CB -1.053 62.299 63.200 0.254 0.000 0.784 234 S HN 0.665 nan 8.310 nan 0.000 0.499 235 N N 1.330 120.056 118.700 0.042 0.000 2.188 235 N HA 0.126 4.865 4.740 -0.001 0.000 0.184 235 N C 1.612 177.132 175.510 0.017 0.000 1.018 235 N CA 1.504 54.568 53.050 0.023 0.000 0.858 235 N CB -0.286 38.206 38.487 0.008 0.000 0.989 235 N HN 0.421 nan 8.380 nan 0.000 0.426 236 I N 0.353 120.932 120.570 0.015 0.000 2.400 236 I HA -0.064 4.106 4.170 -0.001 0.000 0.248 236 I C 2.147 178.256 176.117 -0.014 0.000 1.109 236 I CA 0.555 61.861 61.300 0.010 0.000 1.425 236 I CB -0.075 37.941 38.000 0.028 0.000 1.094 236 I HN 0.129 nan 8.210 nan 0.000 0.425 237 A N 0.332 123.136 122.820 -0.026 0.000 2.132 237 A HA 0.377 4.697 4.320 -0.001 0.000 0.213 237 A C 1.601 179.172 177.584 -0.022 0.000 1.154 237 A CA 0.793 52.798 52.037 -0.053 0.000 0.753 237 A CB -0.662 18.284 19.000 -0.090 0.000 0.826 237 A HN 0.489 nan 8.150 nan 0.000 0.469 238 G N 0.118 108.922 108.800 0.007 0.000 2.566 238 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.280 238 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.280 238 G C 0.411 175.332 174.900 0.035 0.000 1.225 238 G CA 0.431 45.544 45.100 0.021 0.000 0.966 238 G HN 0.236 nan 8.290 nan 0.000 0.560 239 D N 0.836 121.255 120.400 0.032 0.000 2.265 239 D HA 0.092 4.732 4.640 -0.001 0.000 0.208 239 D C 2.602 178.931 176.300 0.047 0.000 0.977 239 D CA 1.811 55.838 54.000 0.044 0.000 0.871 239 D CB -0.618 40.203 40.800 0.036 0.000 0.925 239 D HN 0.875 nan 8.370 nan 0.000 0.485 240 A N 0.393 123.225 122.820 0.019 0.000 2.209 240 A HA 0.150 4.470 4.320 -0.001 0.000 0.212 240 A C 2.149 179.732 177.584 -0.001 0.000 1.158 240 A CA 1.191 53.227 52.037 -0.002 0.000 0.742 240 A CB -0.216 18.750 19.000 -0.056 0.000 0.790 240 A HN 0.194 nan 8.150 nan 0.000 0.472 241 A N -0.356 122.487 122.820 0.038 0.000 2.167 241 A HA 0.143 4.462 4.320 -0.001 0.000 0.214 241 A C 0.979 178.663 177.584 0.167 0.000 1.151 241 A CA 0.610 52.698 52.037 0.084 0.000 0.735 241 A CB -0.214 18.877 19.000 0.152 0.000 0.802 241 A HN 0.437 nan 8.150 nan 0.000 0.467 242 E N -0.081 120.212 120.200 0.156 0.000 2.417 242 E HA 0.355 4.705 4.350 -0.001 0.000 0.261 242 E C 1.133 177.835 176.600 0.169 0.000 1.000 242 E CA 0.950 57.464 56.400 0.190 0.000 0.919 242 E CB -0.228 29.572 29.700 0.167 0.000 0.955 242 E HN 0.778 nan 8.360 nan 0.000 0.455 243 G N 4.117 113.021 108.800 0.174 0.000 2.159 243 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.256 243 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.256 243 G C 0.352 175.349 174.900 0.161 0.000 0.977 243 G CA 0.260 45.456 45.100 0.160 0.000 0.652 243 G HN 0.570 nan 8.290 nan 0.000 0.531 244 M N 1.222 120.920 119.600 0.164 0.000 2.219 244 M HA 0.512 4.992 4.480 -0.001 0.000 0.353 244 M C 0.390 176.791 176.300 0.168 0.000 1.304 244 M CA -0.029 55.358 55.300 0.145 0.000 1.115 244 M CB 0.241 32.882 32.600 0.067 0.000 1.664 244 M HN 0.180 nan 8.290 nan 0.000 0.459 245 L N 5.226 126.541 121.223 0.154 0.000 2.375 245 L HA 0.685 5.024 4.340 -0.001 0.000 0.271 245 L C -0.415 176.536 176.870 0.135 0.000 1.107 245 L CA -0.650 54.283 54.840 0.154 0.000 0.806 245 L CB 1.520 43.690 42.059 0.186 0.000 1.146 245 L HN 0.557 nan 8.230 nan 0.000 0.447 246 V N 1.138 121.158 119.914 0.175 0.000 2.924 246 V HA 0.408 4.528 4.120 -0.001 0.000 0.300 246 V C -0.418 175.847 176.094 0.284 0.000 1.227 246 V CA -0.396 62.017 62.300 0.188 0.000 0.954 246 V CB 2.701 34.607 31.823 0.138 0.000 1.055 246 V HN 0.861 nan 8.190 nan 0.000 0.429 247 T N 5.968 120.678 114.554 0.260 0.000 2.780 247 T HA 0.719 5.068 4.350 -0.001 0.000 0.294 247 T C -0.331 174.655 174.700 0.476 0.000 0.949 247 T CA -0.609 61.694 62.100 0.339 0.000 1.074 247 T CB 0.932 69.920 68.868 0.200 0.000 0.910 247 T HN 0.598 nan 8.240 nan 0.000 0.501 248 M N 2.474 122.457 119.600 0.638 0.000 2.593 248 M HA 0.478 4.958 4.480 -0.001 0.000 0.290 248 M C -2.791 173.778 176.300 0.449 0.000 1.244 248 M CA -2.624 52.977 55.300 0.502 0.000 0.857 248 M CB 1.790 34.458 32.600 0.113 0.000 1.738 248 M HN 0.311 nan 8.290 nan 0.000 0.461 249 P HA 0.107 nan 4.420 nan 0.000 0.271 249 P C -0.639 176.512 177.300 -0.247 0.000 1.244 249 P CA -0.363 62.640 63.100 -0.163 0.000 0.793 249 P CB 0.476 32.130 31.700 -0.076 0.000 0.984 250 K N 1.283 121.382 120.400 -0.501 0.000 2.440 250 K HA -0.035 4.285 4.320 -0.001 0.000 0.270 250 K C -0.237 175.881 176.600 -0.805 0.000 0.980 250 K CA 0.140 56.103 56.287 -0.541 0.000 0.953 250 K CB 0.202 32.334 32.500 -0.615 0.000 0.925 250 K HN 0.239 nan 8.250 nan 0.000 0.497 251 R N 3.647 123.859 120.500 -0.480 0.000 2.429 251 R HA 0.053 4.393 4.340 -0.001 0.000 0.302 251 R C -0.060 175.946 176.300 -0.490 0.000 1.268 251 R CA -0.066 55.786 56.100 -0.414 0.000 1.090 251 R CB -0.098 30.066 30.300 -0.226 0.000 1.102 251 R HN 0.592 nan 8.270 nan 0.000 0.522 252 Y N 0.695 120.750 120.300 -0.408 0.000 2.439 252 Y HA -0.176 4.373 4.550 -0.001 0.000 0.292 252 Y C 1.937 177.211 175.900 -1.043 0.000 1.130 252 Y CA 0.870 58.550 58.100 -0.699 0.000 1.254 252 Y CB -0.105 37.871 38.460 -0.807 0.000 1.000 252 Y HN 0.576 nan 8.280 nan 0.000 0.554 253 D N 0.075 120.041 120.400 -0.723 0.000 2.310 253 D HA -0.176 4.464 4.640 -0.001 0.000 0.212 253 D C 1.086 177.235 176.300 -0.252 0.000 0.965 253 D CA 0.943 54.675 54.000 -0.446 0.000 0.879 253 D CB -0.371 40.495 40.800 0.110 0.000 0.921 253 D HN 0.415 nan 8.370 nan 0.000 0.510 254 Q N -0.010 119.648 119.800 -0.236 0.000 2.280 254 Q HA 0.074 4.414 4.340 -0.001 0.000 0.201 254 Q C -0.459 175.448 176.000 -0.155 0.000 0.890 254 Q CA -0.189 55.523 55.803 -0.152 0.000 0.947 254 Q CB 0.612 29.279 28.738 -0.119 0.000 1.081 254 Q HN 0.196 nan 8.270 nan 0.000 0.502 255 D N 1.163 121.436 120.400 -0.211 0.000 2.312 255 D HA 0.052 4.692 4.640 -0.001 0.000 0.252 255 D C -1.625 174.594 176.300 -0.135 0.000 1.150 255 D CA -1.889 52.012 54.000 -0.166 0.000 0.870 255 D CB 1.373 42.063 40.800 -0.183 0.000 1.153 255 D HN -0.099 nan 8.370 nan 0.000 0.457 256 P HA -0.213 nan 4.420 nan 0.000 0.218 256 P C 0.987 178.251 177.300 -0.059 0.000 1.152 256 P CA 1.463 64.526 63.100 -0.063 0.000 0.857 256 P CB 0.284 31.955 31.700 -0.048 0.000 0.787 257 A N -0.953 121.826 122.820 -0.068 0.000 2.066 257 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 257 A C 1.761 179.312 177.584 -0.056 0.000 1.157 257 A CA 1.260 53.266 52.037 -0.051 0.000 0.670 257 A CB -0.933 18.038 19.000 -0.048 0.000 0.804 257 A HN 0.149 nan 8.150 nan 0.000 0.453 258 N N -0.481 118.153 118.700 -0.110 0.000 2.314 258 N HA 0.021 4.760 4.740 -0.001 0.000 0.200 258 N C 1.196 176.703 175.510 -0.005 0.000 1.135 258 N CA 0.274 53.259 53.050 -0.108 0.000 0.835 258 N CB 0.375 38.608 38.487 -0.424 0.000 0.989 258 N HN 0.402 nan 8.380 nan 0.000 0.478 259 Q N 0.325 120.120 119.800 -0.009 0.000 2.369 259 Q HA 0.120 4.460 4.340 -0.001 0.000 0.206 259 Q C 1.814 177.846 176.000 0.053 0.000 0.963 259 Q CA 0.783 56.600 55.803 0.024 0.000 0.894 259 Q CB -0.430 28.309 28.738 0.001 0.000 0.965 259 Q HN 0.397 nan 8.270 nan 0.000 0.475 260 G N -0.219 108.612 108.800 0.051 0.000 2.403 260 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.216 260 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.216 260 G C 1.326 176.272 174.900 0.076 0.000 1.154 260 G CA 0.489 45.623 45.100 0.057 0.000 0.784 260 G HN 0.394 nan 8.290 nan 0.000 0.538 261 I N 0.441 121.072 120.570 0.101 0.000 2.546 261 I HA -0.078 4.092 4.170 -0.001 0.000 0.255 261 I C 2.635 178.828 176.117 0.127 0.000 1.163 261 I CA 0.111 61.466 61.300 0.092 0.000 1.457 261 I CB 0.003 38.025 38.000 0.036 0.000 1.092 261 I HN -0.006 nan 8.210 nan 0.000 0.434 262 V N 0.848 120.897 119.914 0.225 0.000 2.295 262 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 262 V C 1.967 178.123 176.094 0.103 0.000 1.049 262 V CA 1.999 64.424 62.300 0.208 0.000 1.024 262 V CB -0.544 31.395 31.823 0.194 0.000 0.648 262 V HN 0.410 nan 8.190 nan 0.000 0.447 263 D N 0.091 120.537 120.400 0.078 0.000 2.224 263 D HA -0.029 4.611 4.640 -0.001 0.000 0.205 263 D C 2.167 178.492 176.300 0.042 0.000 0.965 263 D CA 1.356 55.387 54.000 0.051 0.000 0.852 263 D CB -0.138 40.687 40.800 0.042 0.000 0.947 263 D HN 0.446 nan 8.370 nan 0.000 0.494 264 A N 0.676 123.523 122.820 0.046 0.000 1.898 264 A HA -0.079 4.241 4.320 -0.001 0.000 0.216 264 A C 2.330 179.929 177.584 0.026 0.000 1.181 264 A CA 0.739 52.799 52.037 0.037 0.000 0.620 264 A CB -0.652 18.377 19.000 0.047 0.000 0.819 264 A HN 0.159 nan 8.150 nan 0.000 0.442 265 L N -0.632 120.602 121.223 0.019 0.000 2.027 265 L HA -0.161 4.179 4.340 -0.001 0.000 0.206 265 L C 2.539 179.418 176.870 0.014 0.000 1.074 265 L CA 1.573 56.415 54.840 0.003 0.000 0.745 265 L CB -0.332 41.711 42.059 -0.027 0.000 0.898 265 L HN 0.299 nan 8.230 nan 0.000 0.433 266 K N -0.180 120.236 120.400 0.026 0.000 2.147 266 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 266 K C 2.151 178.762 176.600 0.019 0.000 1.049 266 K CA 1.186 57.488 56.287 0.025 0.000 0.936 266 K CB -0.207 32.312 32.500 0.031 0.000 0.722 266 K HN 0.307 nan 8.250 nan 0.000 0.446 267 A N 1.705 124.537 122.820 0.020 0.000 1.930 267 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 267 A C 1.386 178.978 177.584 0.013 0.000 1.175 267 A CA 1.566 53.613 52.037 0.017 0.000 0.627 267 A CB -0.153 18.858 19.000 0.019 0.000 0.815 267 A HN 0.161 nan 8.150 nan 0.000 0.443 268 D N -0.145 120.263 120.400 0.013 0.000 2.336 268 D HA 0.038 4.677 4.640 -0.001 0.000 0.229 268 D C -0.182 176.123 176.300 0.008 0.000 1.061 268 D CA 0.288 54.294 54.000 0.010 0.000 0.875 268 D CB 0.077 40.884 40.800 0.011 0.000 0.904 268 D HN 0.188 nan 8.370 nan 0.000 0.525 269 K N 0.216 120.621 120.400 0.009 0.000 3.162 269 K HA -0.193 4.127 4.320 -0.001 0.000 0.268 269 K C -0.266 176.338 176.600 0.006 0.000 1.062 269 K CA 0.631 56.923 56.287 0.007 0.000 0.769 269 K CB -1.661 30.841 32.500 0.004 0.000 1.274 269 K HN 0.275 nan 8.250 nan 0.000 0.478 270 K N 0.367 120.771 120.400 0.007 0.000 2.281 270 K HA 0.289 4.609 4.320 -0.001 0.000 0.242 270 K C -0.564 176.042 176.600 0.009 0.000 0.971 270 K CA -0.875 55.415 56.287 0.005 0.000 0.834 270 K CB 1.303 33.804 32.500 0.001 0.000 1.181 270 K HN 0.013 nan 8.250 nan 0.000 0.435 271 D N 2.111 122.518 120.400 0.011 0.000 2.316 271 D HA 0.138 4.777 4.640 -0.001 0.000 0.245 271 D C -1.689 174.631 176.300 0.035 0.000 1.171 271 D CA -1.988 52.026 54.000 0.024 0.000 0.856 271 D CB 1.083 41.894 40.800 0.019 0.000 1.090 271 D HN 0.193 nan 8.370 nan 0.000 0.476 272 P HA 0.018 nan 4.420 nan 0.000 0.255 272 P C 0.737 178.212 177.300 0.293 0.000 1.248 272 P CA 0.134 63.306 63.100 0.120 0.000 0.807 272 P CB 0.230 32.044 31.700 0.191 0.000 1.150 273 S N -1.157 114.666 115.700 0.206 0.000 2.496 273 S HA 0.117 4.587 4.470 -0.001 0.000 0.224 273 S C 1.299 176.055 174.600 0.260 0.000 0.996 273 S CA 0.054 58.383 58.200 0.215 0.000 0.927 273 S CB -1.069 62.189 63.200 0.096 0.000 0.774 273 S HN 0.170 nan 8.310 nan 0.000 0.524 274 G N 2.707 111.662 108.800 0.259 0.000 2.403 274 G HA2 0.446 4.406 3.960 -0.001 0.000 0.259 274 G HA3 0.446 4.406 3.960 -0.001 0.000 0.259 274 G C -1.295 173.840 174.900 0.392 0.000 1.244 274 G CA -1.377 43.907 45.100 0.306 0.000 0.849 274 G HN 0.174 nan 8.290 nan 0.000 0.532 275 P HA -0.162 nan 4.420 nan 0.000 0.216 275 P C 0.658 178.040 177.300 0.138 0.000 1.150 275 P CA 1.255 64.503 63.100 0.247 0.000 0.837 275 P CB 0.137 31.813 31.700 -0.039 0.000 0.786 276 Y N -0.869 119.638 120.300 0.345 0.000 2.529 276 Y HA -0.014 4.536 4.550 -0.000 0.000 0.290 276 Y C 2.430 178.400 175.900 0.118 0.000 1.177 276 Y CA 0.041 58.274 58.100 0.222 0.000 1.305 276 Y CB -1.058 37.519 38.460 0.194 0.000 1.047 276 Y HN -0.253 nan 8.280 nan 0.000 0.522 277 V N -1.425 118.565 119.914 0.128 0.000 2.295 277 V HA -0.311 3.808 4.120 -0.001 0.000 0.246 277 V C 1.699 177.658 176.094 -0.225 0.000 1.049 277 V CA 2.044 64.238 62.300 -0.176 0.000 1.024 277 V CB -0.691 30.802 31.823 -0.549 0.000 0.648 277 V HN 0.507 nan 8.190 nan 0.000 0.447 278 W N -0.563 120.797 121.300 0.100 0.000 2.494 278 W HA 0.149 4.809 4.660 -0.000 0.000 0.286 278 W C 2.260 178.762 176.519 -0.027 0.000 1.218 278 W CA 0.204 57.546 57.345 -0.005 0.000 1.313 278 W CB -0.423 28.980 29.460 -0.094 0.000 1.105 278 W HN 0.125 nan 8.180 nan 0.000 0.561 279 I N -0.024 120.665 120.570 0.198 0.000 2.394 279 I HA -0.235 3.935 4.170 -0.001 0.000 0.251 279 I C 2.154 178.384 176.117 0.188 0.000 1.136 279 I CA 1.285 62.683 61.300 0.162 0.000 1.425 279 I CB -0.710 37.413 38.000 0.205 0.000 1.079 279 I HN -0.086 nan 8.210 nan 0.000 0.425 280 T N -0.345 114.319 114.554 0.184 0.000 2.812 280 T HA -0.191 4.158 4.350 -0.001 0.000 0.264 280 T C 1.788 176.548 174.700 0.099 0.000 1.042 280 T CA 1.063 63.228 62.100 0.108 0.000 1.140 280 T CB -0.408 68.488 68.868 0.047 0.000 0.870 280 T HN 0.266 nan 8.240 nan 0.000 0.445 281 Y N 2.192 122.492 120.300 0.000 0.000 2.102 281 Y HA -0.231 4.318 4.550 -0.001 0.000 0.280 281 Y C 2.557 178.481 175.900 0.040 0.000 1.178 281 Y CA 1.341 59.444 58.100 0.004 0.000 1.146 281 Y CB -0.629 37.832 38.460 0.001 0.000 0.968 281 Y HN 0.205 nan 8.280 nan 0.000 0.504 282 A N -0.196 122.793 122.820 0.283 0.000 1.972 282 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 282 A C 2.382 180.055 177.584 0.149 0.000 1.169 282 A CA 1.645 53.804 52.037 0.202 0.000 0.635 282 A CB -1.354 17.731 19.000 0.143 0.000 0.810 282 A HN 0.579 nan 8.150 nan 0.000 0.446 283 A N -0.491 122.400 122.820 0.118 0.000 1.898 283 A HA 0.006 4.326 4.320 -0.001 0.000 0.216 283 A C 2.193 179.784 177.584 0.011 0.000 1.181 283 A CA 1.761 53.849 52.037 0.085 0.000 0.620 283 A CB -0.862 18.173 19.000 0.058 0.000 0.819 283 A HN 0.393 nan 8.150 nan 0.000 0.442 284 V N -0.052 119.835 119.914 -0.044 0.000 2.427 284 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 284 V C 2.591 178.625 176.094 -0.099 0.000 1.051 284 V CA 2.097 64.333 62.300 -0.106 0.000 1.048 284 V CB -0.915 30.798 31.823 -0.183 0.000 0.666 284 V HN 0.611 nan 8.190 nan 0.000 0.456 285 Q N -0.209 119.549 119.800 -0.069 0.000 2.124 285 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 285 Q C 2.531 178.548 176.000 0.028 0.000 0.977 285 Q CA 1.871 57.666 55.803 -0.013 0.000 0.850 285 Q CB -0.201 28.583 28.738 0.077 0.000 0.901 285 Q HN 0.610 nan 8.270 nan 0.000 0.429 286 S N 1.032 116.775 115.700 0.072 0.000 2.368 286 S HA -0.127 4.343 4.470 -0.001 0.000 0.224 286 S C 1.828 176.410 174.600 -0.030 0.000 1.029 286 S CA 0.798 59.063 58.200 0.107 0.000 0.988 286 S CB -0.223 63.122 63.200 0.241 0.000 0.838 286 S HN 0.244 nan 8.310 nan 0.000 0.462 287 L N 2.022 123.194 121.223 -0.085 0.000 2.046 287 L HA 0.012 4.352 4.340 -0.001 0.000 0.208 287 L C 2.296 179.062 176.870 -0.174 0.000 1.077 287 L CA 1.915 56.651 54.840 -0.173 0.000 0.747 287 L CB -0.947 40.993 42.059 -0.199 0.000 0.896 287 L HN 0.246 nan 8.230 nan 0.000 0.432 288 A N -1.931 120.816 122.820 -0.121 0.000 1.969 288 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 288 A C 2.241 179.784 177.584 -0.070 0.000 1.169 288 A CA 1.946 53.922 52.037 -0.102 0.000 0.635 288 A CB -1.028 17.925 19.000 -0.079 0.000 0.810 288 A HN 0.505 nan 8.150 nan 0.000 0.445 289 T N 0.134 114.664 114.554 -0.041 0.000 2.777 289 T HA 0.010 4.360 4.350 -0.001 0.000 0.266 289 T C 2.262 176.942 174.700 -0.034 0.000 1.040 289 T CA 1.475 63.567 62.100 -0.014 0.000 1.141 289 T CB -0.382 68.506 68.868 0.032 0.000 0.868 289 T HN 0.578 nan 8.240 nan 0.000 0.444 290 A N 1.119 123.898 122.820 -0.067 0.000 1.902 290 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 290 A C 2.275 179.804 177.584 -0.092 0.000 1.181 290 A CA 1.275 53.259 52.037 -0.088 0.000 0.623 290 A CB -0.861 18.055 19.000 -0.139 0.000 0.818 290 A HN 0.463 nan 8.150 nan 0.000 0.443 291 L N -0.861 120.288 121.223 -0.123 0.000 2.046 291 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 291 L C 2.639 179.473 176.870 -0.061 0.000 1.077 291 L CA 1.737 56.510 54.840 -0.111 0.000 0.747 291 L CB -0.501 41.467 42.059 -0.153 0.000 0.896 291 L HN 0.456 nan 8.230 nan 0.000 0.432 292 E N -0.360 119.810 120.200 -0.050 0.000 2.047 292 E HA -0.243 4.107 4.350 -0.001 0.000 0.191 292 E C 2.343 178.932 176.600 -0.019 0.000 0.987 292 E CA 1.033 57.416 56.400 -0.028 0.000 0.799 292 E CB -0.018 29.670 29.700 -0.020 0.000 0.752 292 E HN 0.278 nan 8.360 nan 0.000 0.449 293 R N 0.201 120.690 120.500 -0.019 0.000 2.090 293 R HA -0.088 4.252 4.340 -0.001 0.000 0.228 293 R C 2.275 178.569 176.300 -0.011 0.000 1.110 293 R CA 1.816 57.911 56.100 -0.010 0.000 0.973 293 R CB 0.003 30.300 30.300 -0.004 0.000 0.869 293 R HN 0.227 nan 8.270 nan 0.000 0.440 294 T N -4.061 110.481 114.554 -0.019 0.000 3.037 294 T HA 0.164 4.514 4.350 -0.001 0.000 0.251 294 T C 1.297 175.990 174.700 -0.012 0.000 1.079 294 T CA 0.403 62.493 62.100 -0.016 0.000 1.067 294 T CB 0.441 69.295 68.868 -0.024 0.000 0.948 294 T HN 0.332 nan 8.240 nan 0.000 0.496 295 G N 1.178 109.970 108.800 -0.014 0.000 2.321 295 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.287 295 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.287 295 G C 0.059 174.959 174.900 -0.001 0.000 1.018 295 G CA 0.582 45.678 45.100 -0.007 0.000 0.855 295 G HN 0.989 nan 8.290 nan 0.000 0.507 296 S N -0.833 114.865 115.700 -0.004 0.000 2.532 296 S HA 0.588 5.058 4.470 -0.001 0.000 0.301 296 S C 0.738 175.357 174.600 0.031 0.000 1.083 296 S CA 0.229 58.435 58.200 0.010 0.000 1.025 296 S CB 1.463 64.664 63.200 0.001 0.000 1.056 296 S HN 0.410 nan 8.310 nan 0.000 0.494 297 D N 1.601 122.039 120.400 0.063 0.000 2.398 297 D HA 0.120 4.760 4.640 -0.001 0.000 0.210 297 D C -0.213 176.183 176.300 0.160 0.000 1.094 297 D CA -0.074 54.013 54.000 0.144 0.000 0.839 297 D CB -0.116 40.757 40.800 0.123 0.000 0.963 297 D HN 0.584 nan 8.370 nan 0.000 0.506 298 E N 1.580 121.832 120.200 0.086 0.000 2.217 298 E HA 0.107 4.456 4.350 -0.001 0.000 0.279 298 E C -1.672 174.977 176.600 0.082 0.000 1.068 298 E CA -1.600 54.838 56.400 0.063 0.000 0.882 298 E CB 1.332 31.046 29.700 0.024 0.000 1.039 298 E HN 0.030 nan 8.360 nan 0.000 0.418 299 P HA -0.230 nan 4.420 nan 0.000 0.216 299 P C 1.281 178.559 177.300 -0.036 0.000 1.153 299 P CA 1.009 64.182 63.100 0.122 0.000 0.858 299 P CB 0.242 32.025 31.700 0.139 0.000 0.789 300 L N -1.092 120.061 121.223 -0.116 0.000 2.046 300 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 300 L C 2.249 179.029 176.870 -0.150 0.000 1.077 300 L CA 1.735 56.420 54.840 -0.259 0.000 0.747 300 L CB -0.828 41.095 42.059 -0.227 0.000 0.896 300 L HN -0.045 nan 8.230 nan 0.000 0.432 301 A N -0.360 122.412 122.820 -0.080 0.000 2.019 301 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 301 A C 2.105 179.647 177.584 -0.071 0.000 1.164 301 A CA 1.291 53.292 52.037 -0.060 0.000 0.644 301 A CB -0.512 18.470 19.000 -0.031 0.000 0.805 301 A HN 0.478 nan 8.150 nan 0.000 0.449 302 L N -1.045 120.132 121.223 -0.078 0.000 2.095 302 L HA -0.089 4.250 4.340 -0.001 0.000 0.204 302 L C 2.457 179.235 176.870 -0.153 0.000 1.080 302 L CA 0.693 55.468 54.840 -0.108 0.000 0.759 302 L CB -0.523 41.465 42.059 -0.119 0.000 0.914 302 L HN 0.206 nan 8.230 nan 0.000 0.439 303 V N 0.236 120.050 119.914 -0.167 0.000 2.343 303 V HA -0.273 3.847 4.120 -0.001 0.000 0.247 303 V C 2.639 178.626 176.094 -0.178 0.000 1.051 303 V CA 1.704 63.877 62.300 -0.212 0.000 1.036 303 V CB -0.581 31.120 31.823 -0.202 0.000 0.654 303 V HN 0.437 nan 8.190 nan 0.000 0.451 304 K N 0.445 120.767 120.400 -0.130 0.000 2.097 304 K HA -0.260 4.060 4.320 -0.001 0.000 0.206 304 K C 1.846 178.411 176.600 -0.059 0.000 1.049 304 K CA 2.250 58.488 56.287 -0.082 0.000 0.933 304 K CB -0.376 32.083 32.500 -0.068 0.000 0.717 304 K HN 0.570 nan 8.250 nan 0.000 0.442 305 D N 0.333 120.691 120.400 -0.069 0.000 2.178 305 D HA -0.096 4.544 4.640 -0.001 0.000 0.202 305 D C 2.109 178.391 176.300 -0.030 0.000 0.974 305 D CA 0.778 54.753 54.000 -0.042 0.000 0.841 305 D CB 0.101 40.872 40.800 -0.048 0.000 0.953 305 D HN 0.220 nan 8.370 nan 0.000 0.478 306 L N -0.133 121.030 121.223 -0.100 0.000 2.109 306 L HA -0.017 4.322 4.340 -0.001 0.000 0.207 306 L C 2.384 179.295 176.870 0.068 0.000 1.086 306 L CA 0.831 55.604 54.840 -0.111 0.000 0.760 306 L CB -0.209 41.534 42.059 -0.526 0.000 0.910 306 L HN -0.015 nan 8.230 nan 0.000 0.437 307 K N -0.054 120.348 120.400 0.003 0.000 2.211 307 K HA -0.079 4.241 4.320 -0.001 0.000 0.203 307 K C 2.091 178.772 176.600 0.135 0.000 1.050 307 K CA 1.177 57.538 56.287 0.124 0.000 0.945 307 K CB -0.072 32.457 32.500 0.048 0.000 0.732 307 K HN 0.276 nan 8.250 nan 0.000 0.451 308 A N 1.284 124.154 122.820 0.084 0.000 1.911 308 A HA -0.013 4.307 4.320 -0.001 0.000 0.212 308 A C 1.542 179.175 177.584 0.082 0.000 1.189 308 A CA 0.930 53.009 52.037 0.070 0.000 0.639 308 A CB 0.078 19.101 19.000 0.038 0.000 0.839 308 A HN 0.167 nan 8.150 nan 0.000 0.449 309 N N -1.416 117.342 118.700 0.096 0.000 2.257 309 N HA 0.295 5.034 4.740 -0.001 0.000 0.200 309 N C 0.937 176.523 175.510 0.126 0.000 1.163 309 N CA 0.999 54.102 53.050 0.088 0.000 0.891 309 N CB 0.989 39.512 38.487 0.060 0.000 1.067 309 N HN 0.615 nan 8.380 nan 0.000 0.497 310 G N 0.980 109.914 108.800 0.223 0.000 2.681 310 G HA2 0.216 4.176 3.960 -0.001 0.000 0.220 310 G HA3 0.216 4.176 3.960 -0.001 0.000 0.220 310 G C -1.114 173.973 174.900 0.311 0.000 1.353 310 G CA -0.317 44.971 45.100 0.313 0.000 0.872 310 G HN 0.642 nan 8.290 nan 0.000 0.557 311 A N -0.504 122.459 122.820 0.237 0.000 2.577 311 A HA 0.703 5.023 4.320 -0.001 0.000 0.297 311 A C -0.733 176.899 177.584 0.080 0.000 1.060 311 A CA -0.340 51.810 52.037 0.187 0.000 0.697 311 A CB 1.263 20.453 19.000 0.317 0.000 1.281 311 A HN 1.110 nan 8.150 nan 0.000 0.402 312 N N 2.079 120.818 118.700 0.064 0.000 2.422 312 N HA 0.579 5.319 4.740 -0.001 0.000 0.266 312 N C -0.052 175.491 175.510 0.055 0.000 1.007 312 N CA 0.288 53.359 53.050 0.034 0.000 0.941 312 N CB 1.765 40.268 38.487 0.027 0.000 1.115 312 N HN 0.904 nan 8.380 nan 0.000 0.492 313 T N -3.454 111.123 114.554 0.039 0.000 2.742 313 T HA 0.288 4.638 4.350 -0.001 0.000 0.282 313 T C 1.339 176.061 174.700 0.038 0.000 1.025 313 T CA -0.737 61.408 62.100 0.076 0.000 1.020 313 T CB 0.570 69.492 68.868 0.089 0.000 1.317 313 T HN 0.065 nan 8.240 nan 0.000 0.538 314 V N -0.125 119.833 119.914 0.073 0.000 2.913 314 V HA 0.087 4.207 4.120 -0.001 0.000 0.260 314 V C 1.986 177.985 176.094 -0.158 0.000 1.098 314 V CA 1.525 63.818 62.300 -0.011 0.000 1.121 314 V CB -1.489 30.365 31.823 0.052 0.000 0.714 314 V HN 0.829 nan 8.190 nan 0.000 0.487 315 I N -1.427 119.000 120.570 -0.238 0.000 3.883 315 I HA 0.753 4.923 4.170 -0.001 0.000 0.326 315 I C 0.830 176.826 176.117 -0.201 0.000 1.283 315 I CA 0.420 61.412 61.300 -0.512 0.000 1.161 315 I CB -0.232 37.297 38.000 -0.784 0.000 1.012 315 I HN 0.460 nan 8.210 nan 0.000 0.421 316 G N 2.041 110.772 108.800 -0.116 0.000 2.371 316 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.663 316 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.663 316 G C -3.269 171.582 174.900 -0.082 0.000 1.311 316 G CA -0.763 44.288 45.100 -0.082 0.000 0.985 316 G HN 0.026 nan 8.290 nan 0.000 0.566 317 P HA 0.388 nan 4.420 nan 0.000 0.276 317 P C -0.050 177.161 177.300 -0.149 0.000 1.264 317 P CA 0.065 63.116 63.100 -0.082 0.000 0.769 317 P CB 0.531 32.195 31.700 -0.059 0.000 0.840 318 L N 4.782 125.873 121.223 -0.221 0.000 2.289 318 L HA 0.409 4.749 4.340 -0.001 0.000 0.285 318 L C 0.625 177.171 176.870 -0.541 0.000 1.049 318 L CA -0.278 54.267 54.840 -0.493 0.000 0.804 318 L CB 0.719 42.335 42.059 -0.738 0.000 1.195 318 L HN 0.310 nan 8.230 nan 0.000 0.428 319 N N 3.438 121.815 118.700 -0.539 0.000 2.519 319 N HA 0.291 5.031 4.740 -0.001 0.000 0.286 319 N C -1.220 174.143 175.510 -0.246 0.000 1.079 319 N CA -0.446 52.444 53.050 -0.267 0.000 0.878 319 N CB 1.876 40.303 38.487 -0.101 0.000 1.375 319 N HN 0.442 nan 8.380 nan 0.000 0.514 320 W N 1.297 122.620 121.300 0.037 0.000 2.303 320 W HA 0.145 4.804 4.660 -0.001 0.000 0.334 320 W C 0.813 177.353 176.519 0.035 0.000 1.197 320 W CA -0.250 57.119 57.345 0.039 0.000 1.262 320 W CB 0.991 30.472 29.460 0.034 0.000 1.153 320 W HN 0.484 nan 8.180 nan 0.000 0.596 321 D N -0.127 120.427 120.400 0.257 0.000 2.511 321 D HA 0.062 4.701 4.640 -0.001 0.000 0.276 321 D C 0.555 176.948 176.300 0.155 0.000 1.220 321 D CA -0.179 53.918 54.000 0.163 0.000 1.077 321 D CB 0.445 41.314 40.800 0.114 0.000 1.126 321 D HN 0.307 nan 8.370 nan 0.000 0.583 322 E N -0.924 119.338 120.200 0.104 0.000 2.204 322 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 322 E C 1.580 178.228 176.600 0.080 0.000 0.989 322 E CA 1.041 57.490 56.400 0.080 0.000 0.824 322 E CB -0.044 29.693 29.700 0.061 0.000 0.756 322 E HN 0.390 nan 8.360 nan 0.000 0.477 323 K N -0.821 119.633 120.400 0.090 0.000 2.365 323 K HA 0.104 4.423 4.320 -0.001 0.000 0.197 323 K C 1.091 177.751 176.600 0.100 0.000 1.042 323 K CA 0.798 57.136 56.287 0.086 0.000 0.987 323 K CB 0.509 33.053 32.500 0.074 0.000 0.779 323 K HN 0.274 nan 8.250 nan 0.000 0.484 324 G N 2.258 111.138 108.800 0.133 0.000 2.144 324 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.218 324 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.218 324 G C -0.620 174.453 174.900 0.289 0.000 0.988 324 G CA -0.269 44.921 45.100 0.149 0.000 0.659 324 G HN 0.218 nan 8.290 nan 0.000 0.522 325 D N 0.395 120.952 120.400 0.262 0.000 2.210 325 D HA 0.529 5.169 4.640 -0.001 0.000 0.249 325 D C 1.212 177.652 176.300 0.234 0.000 1.062 325 D CA -0.355 53.786 54.000 0.236 0.000 0.891 325 D CB 1.342 42.223 40.800 0.135 0.000 1.186 325 D HN 0.241 nan 8.370 nan 0.000 0.432 326 L N 1.476 122.769 121.223 0.117 0.000 2.467 326 L HA 0.098 4.438 4.340 -0.001 0.000 0.270 326 L C 0.967 177.837 176.870 0.000 0.000 1.205 326 L CA 0.182 54.967 54.840 -0.092 0.000 0.828 326 L CB 0.387 42.387 42.059 -0.098 0.000 1.101 326 L HN 0.065 nan 8.230 nan 0.000 0.479 327 K N 0.924 121.296 120.400 -0.048 0.000 2.156 327 K HA 0.388 4.708 4.320 -0.001 0.000 0.271 327 K C 0.584 177.193 176.600 0.014 0.000 0.995 327 K CA 0.121 56.411 56.287 0.004 0.000 0.890 327 K CB 1.411 33.905 32.500 -0.010 0.000 1.073 327 K HN 0.803 nan 8.250 nan 0.000 0.454 328 G N 2.645 111.477 108.800 0.053 0.000 2.221 328 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.265 328 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.265 328 G C -0.403 174.529 174.900 0.054 0.000 1.041 328 G CA -0.237 44.889 45.100 0.044 0.000 0.807 328 G HN 0.546 nan 8.290 nan 0.000 0.502 329 F N 2.219 122.152 119.950 -0.028 0.000 2.466 329 F HA 0.455 4.982 4.527 -0.001 0.000 0.363 329 F C 0.115 175.878 175.800 -0.062 0.000 1.109 329 F CA -1.065 56.900 58.000 -0.059 0.000 1.161 329 F CB 0.574 39.544 39.000 -0.050 0.000 1.117 329 F HN 0.128 nan 8.300 nan 0.000 0.539 330 D N 6.225 126.507 120.400 -0.197 0.000 2.163 330 D HA 0.262 4.901 4.640 -0.001 0.000 0.248 330 D C -0.795 175.390 176.300 -0.192 0.000 1.035 330 D CA 0.006 53.975 54.000 -0.052 0.000 0.872 330 D CB 1.369 42.129 40.800 -0.066 0.000 1.183 330 D HN 0.208 nan 8.370 nan 0.000 0.445 331 F N 0.255 120.292 119.950 0.146 0.000 2.450 331 F HA 0.550 5.077 4.527 -0.001 0.000 0.332 331 F C 1.186 177.040 175.800 0.091 0.000 1.093 331 F CA -0.566 57.534 58.000 0.166 0.000 1.003 331 F CB 1.920 41.047 39.000 0.211 0.000 1.151 331 F HN 0.229 nan 8.300 nan 0.000 0.474 332 G N 0.912 109.869 108.800 0.262 0.000 2.552 332 G HA2 0.624 4.584 3.960 -0.001 0.000 0.324 332 G HA3 0.624 4.584 3.960 -0.001 0.000 0.324 332 G C -1.559 173.307 174.900 -0.056 0.000 1.217 332 G CA -0.781 44.322 45.100 0.005 0.000 0.989 332 G HN 0.448 nan 8.290 nan 0.000 0.490 333 V N 0.170 119.863 119.914 -0.367 0.000 2.435 333 V HA 0.620 4.739 4.120 -0.001 0.000 0.290 333 V C -0.902 174.822 176.094 -0.617 0.000 1.030 333 V CA -0.374 61.697 62.300 -0.381 0.000 0.881 333 V CB 0.832 32.256 31.823 -0.664 0.000 0.983 333 V HN 0.502 nan 8.190 nan 0.000 0.445 334 F N 1.773 121.702 119.950 -0.036 0.000 2.593 334 F HA 0.573 5.100 4.527 -0.000 0.000 0.320 334 F C 0.078 175.907 175.800 0.048 0.000 1.060 334 F CA -0.682 57.334 58.000 0.027 0.000 0.940 334 F CB 1.966 41.036 39.000 0.118 0.000 1.268 334 F HN 0.347 nan 8.300 nan 0.000 0.475 335 Q N 2.359 122.277 119.800 0.195 0.000 2.322 335 Q HA 0.180 4.520 4.340 -0.001 0.000 0.265 335 Q C -1.298 174.639 176.000 -0.104 0.000 0.985 335 Q CA -0.558 55.295 55.803 0.083 0.000 0.849 335 Q CB 1.620 30.384 28.738 0.043 0.000 1.274 335 Q HN 0.756 nan 8.270 nan 0.000 0.449 336 W N 3.784 124.943 121.300 -0.235 0.000 2.253 336 W HA 0.288 4.948 4.660 -0.001 0.000 0.348 336 W C -0.451 175.796 176.519 -0.455 0.000 1.229 336 W CA -0.006 57.172 57.345 -0.278 0.000 1.335 336 W CB 1.222 30.633 29.460 -0.082 0.000 1.165 336 W HN 0.721 nan 8.180 nan 0.000 0.631 337 H N 0.617 119.674 119.070 -0.021 0.000 2.907 337 H HA 0.297 4.853 4.556 -0.001 0.000 0.361 337 H C 0.685 176.059 175.328 0.078 0.000 1.194 337 H CA -0.109 55.952 56.048 0.022 0.000 1.152 337 H CB 1.433 31.154 29.762 -0.069 0.000 1.867 337 H HN 0.456 nan 8.280 nan 0.000 0.561 338 A N 0.547 123.494 122.820 0.212 0.000 2.067 338 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 338 A C 1.271 178.918 177.584 0.104 0.000 1.158 338 A CA 1.813 53.936 52.037 0.143 0.000 0.661 338 A CB -0.512 18.546 19.000 0.097 0.000 0.801 338 A HN 0.700 nan 8.150 nan 0.000 0.452 339 D N -2.443 118.000 120.400 0.073 0.000 2.340 339 D HA 0.288 4.928 4.640 -0.001 0.000 0.220 339 D C 1.149 177.456 176.300 0.011 0.000 1.039 339 D CA 0.838 54.856 54.000 0.030 0.000 0.866 339 D CB -0.496 40.303 40.800 -0.001 0.000 0.913 339 D HN 0.689 nan 8.370 nan 0.000 0.523 340 G N 0.041 108.852 108.800 0.017 0.000 2.176 340 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.253 340 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.253 340 G C 0.480 175.174 174.900 -0.344 0.000 0.979 340 G CA 0.463 45.555 45.100 -0.013 0.000 0.641 340 G HN 0.833 nan 8.290 nan 0.000 0.530 341 S N -0.226 115.281 115.700 -0.321 0.000 2.655 341 S HA 0.826 5.296 4.470 -0.001 0.000 0.265 341 S C 0.254 174.461 174.600 -0.655 0.000 1.240 341 S CA 0.756 58.738 58.200 -0.364 0.000 0.986 341 S CB 1.964 65.093 63.200 -0.118 0.000 0.985 341 S HN 1.957 nan 8.310 nan 0.000 0.562 342 S N -0.525 114.881 115.700 -0.490 0.000 2.579 342 S HA 0.818 5.287 4.470 -0.001 0.000 0.272 342 S C -0.895 173.669 174.600 -0.060 0.000 1.141 342 S CA -0.728 57.197 58.200 -0.457 0.000 0.843 342 S CB 1.287 64.085 63.200 -0.670 0.000 1.122 342 S HN 1.251 nan 8.310 nan 0.000 0.468 343 T N -0.866 113.732 114.554 0.073 0.000 2.903 343 T HA 0.644 4.994 4.350 -0.001 0.000 0.299 343 T C -1.020 173.799 174.700 0.198 0.000 1.093 343 T CA -1.237 60.969 62.100 0.177 0.000 1.002 343 T CB 0.887 69.880 68.868 0.207 0.000 1.127 343 T HN 0.701 nan 8.240 nan 0.000 0.488 344 K N 1.065 121.536 120.400 0.119 0.000 2.527 344 K HA 0.444 4.764 4.320 -0.001 0.000 0.278 344 K C 1.302 177.855 176.600 -0.078 0.000 0.981 344 K CA 0.092 56.316 56.287 -0.106 0.000 1.009 344 K CB 0.228 32.669 32.500 -0.099 0.000 0.895 344 K HN 0.712 nan 8.250 nan 0.000 0.493 345 A N 2.336 125.053 122.820 -0.173 0.000 1.835 345 A HA 0.242 4.562 4.320 -0.001 0.000 0.213 345 A C 0.960 178.581 177.584 0.063 0.000 1.210 345 A CA 2.045 54.063 52.037 -0.032 0.000 0.605 345 A CB -0.375 18.531 19.000 -0.156 0.000 0.860 345 A HN 0.736 nan 8.150 nan 0.000 0.447 346 K N 0.000 120.430 120.400 0.050 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 346 K CA 0.000 nan 56.287 nan 0.000 0.838 346 K CB 0.000 nan 32.500 nan 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543