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 1asl_1_B DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.127 176.300 -0.288 0.000 1.140 5 M CA 0.000 55.082 55.300 -0.363 0.000 0.988 5 M CB 0.000 32.280 32.600 -0.534 0.000 1.302 6 F N 0.468 120.419 119.950 0.001 0.000 2.720 6 F HA 0.392 4.915 4.527 -0.007 0.000 0.301 6 F C 1.514 177.314 175.800 0.001 0.000 1.103 6 F CA 0.299 58.300 58.000 0.001 0.000 1.291 6 F CB -0.243 38.758 39.000 0.002 0.000 1.086 6 F HN 0.108 nan 8.300 nan 0.000 0.592 7 E N 0.911 121.188 120.200 0.129 0.000 2.233 7 E HA -0.275 4.071 4.350 -0.007 0.000 0.199 7 E C 1.296 177.934 176.600 0.064 0.000 1.004 7 E CA 1.884 58.329 56.400 0.075 0.000 0.819 7 E CB -0.662 29.056 29.700 0.031 0.000 0.738 7 E HN 0.692 nan 8.360 nan 0.000 0.478 8 N N 0.223 118.964 118.700 0.070 0.000 2.373 8 N HA 0.045 4.781 4.740 -0.007 0.000 0.181 8 N C 0.143 175.689 175.510 0.061 0.000 1.082 8 N CA -0.096 52.986 53.050 0.054 0.000 0.885 8 N CB 0.088 38.601 38.487 0.043 0.000 0.977 8 N HN 0.032 nan 8.380 nan 0.000 0.462 9 I N 2.388 123.010 120.570 0.087 0.000 2.533 9 I HA 0.021 4.186 4.170 -0.007 0.000 0.284 9 I C 0.109 176.248 176.117 0.036 0.000 1.109 9 I CA -0.333 61.008 61.300 0.068 0.000 1.412 9 I CB 0.410 38.458 38.000 0.080 0.000 1.396 9 I HN 0.113 nan 8.210 nan 0.000 0.543 10 T N 4.239 118.807 114.554 0.023 0.000 2.907 10 T HA 0.368 4.713 4.350 -0.007 0.000 0.298 10 T C 0.450 175.152 174.700 0.003 0.000 1.017 10 T CA -0.804 61.303 62.100 0.012 0.000 1.118 10 T CB 1.230 70.103 68.868 0.008 0.000 0.948 10 T HN 0.716 nan 8.240 nan 0.000 0.531 11 A N 2.521 125.342 122.820 0.002 0.000 2.473 11 A HA 0.551 4.867 4.320 -0.007 0.000 0.282 11 A C 0.971 178.552 177.584 -0.005 0.000 1.163 11 A CA -0.688 51.347 52.037 -0.003 0.000 0.827 11 A CB -0.940 18.060 19.000 0.000 0.000 1.098 11 A HN 1.180 nan 8.150 nan 0.000 0.515 12 A N 5.237 128.051 122.820 -0.011 0.000 2.531 12 A HA 0.493 4.808 4.320 -0.007 0.000 0.236 12 A C -1.048 176.530 177.584 -0.010 0.000 1.062 12 A CA -0.671 51.358 52.037 -0.013 0.000 0.760 12 A CB -0.434 18.555 19.000 -0.019 0.000 0.995 12 A HN 0.805 nan 8.150 nan 0.000 0.501 13 P HA 0.405 nan 4.420 nan 0.000 0.274 13 P C -0.154 177.142 177.300 -0.006 0.000 1.237 13 P CA -0.073 63.023 63.100 -0.007 0.000 0.793 13 P CB 0.702 32.397 31.700 -0.008 0.000 0.977 14 A N 1.583 124.404 122.820 0.002 0.000 2.511 14 A HA 0.021 4.337 4.320 -0.007 0.000 0.242 14 A C 0.618 178.204 177.584 0.004 0.000 1.069 14 A CA -0.137 51.904 52.037 0.008 0.000 0.763 14 A CB -0.422 18.590 19.000 0.021 0.000 1.001 14 A HN 0.680 nan 8.150 nan 0.000 0.498 15 D N 3.783 124.185 120.400 0.004 0.000 2.450 15 D HA 0.045 4.681 4.640 -0.007 0.000 0.247 15 D C -1.068 175.241 176.300 0.013 0.000 1.162 15 D CA -1.065 52.933 54.000 -0.002 0.000 0.879 15 D CB 0.996 41.798 40.800 0.003 0.000 1.163 15 D HN 0.327 nan 8.370 nan 0.000 0.472 16 P HA -0.148 nan 4.420 nan 0.000 0.218 16 P C 1.536 178.862 177.300 0.044 0.000 1.146 16 P CA 1.068 64.179 63.100 0.020 0.000 0.813 16 P CB 0.471 32.172 31.700 0.002 0.000 0.778 17 I N -1.170 119.429 120.570 0.049 0.000 2.899 17 I HA -0.015 4.150 4.170 -0.007 0.000 0.257 17 I C 2.344 178.505 176.117 0.072 0.000 1.115 17 I CA 0.387 61.731 61.300 0.074 0.000 1.451 17 I CB -0.321 37.744 38.000 0.109 0.000 1.251 17 I HN -0.243 nan 8.210 nan 0.000 0.456 18 L N 0.940 122.201 121.223 0.063 0.000 2.622 18 L HA 0.041 4.377 4.340 -0.007 0.000 0.233 18 L C 2.245 179.147 176.870 0.053 0.000 1.156 18 L CA 0.678 55.550 54.840 0.053 0.000 0.866 18 L CB -0.884 41.202 42.059 0.045 0.000 0.980 18 L HN 0.313 nan 8.230 nan 0.000 0.448 19 G N 0.016 108.852 108.800 0.061 0.000 2.411 19 G HA2 -0.120 3.836 3.960 -0.007 0.000 0.213 19 G HA3 -0.120 3.836 3.960 -0.007 0.000 0.213 19 G C 1.461 176.425 174.900 0.108 0.000 1.166 19 G CA -0.054 45.088 45.100 0.069 0.000 0.802 19 G HN 0.083 nan 8.290 nan 0.000 0.533 20 L N 1.842 123.146 121.223 0.135 0.000 2.021 20 L HA -0.118 4.218 4.340 -0.007 0.000 0.215 20 L C 3.295 180.276 176.870 0.185 0.000 1.074 20 L CA 1.834 56.808 54.840 0.224 0.000 0.760 20 L CB -1.050 41.138 42.059 0.215 0.000 0.889 20 L HN 0.301 nan 8.230 nan 0.000 0.433 21 A N -0.267 122.608 122.820 0.092 0.000 1.883 21 A HA -0.372 3.943 4.320 -0.007 0.000 0.222 21 A C 2.076 179.715 177.584 0.092 0.000 1.339 21 A CA 2.598 54.665 52.037 0.049 0.000 0.692 21 A CB -1.182 17.835 19.000 0.028 0.000 0.845 21 A HN 0.544 nan 8.150 nan 0.000 0.467 22 D N -0.757 119.695 120.400 0.086 0.000 2.117 22 D HA -0.108 4.527 4.640 -0.007 0.000 0.197 22 D C 1.837 178.204 176.300 0.112 0.000 0.987 22 D CA 1.289 55.338 54.000 0.082 0.000 0.829 22 D CB -0.426 40.411 40.800 0.062 0.000 0.961 22 D HN 0.288 nan 8.370 nan 0.000 0.460 23 L N -0.051 121.272 121.223 0.166 0.000 2.187 23 L HA -0.147 4.188 4.340 -0.007 0.000 0.213 23 L C 2.046 179.069 176.870 0.254 0.000 1.100 23 L CA 1.127 56.112 54.840 0.242 0.000 0.765 23 L CB -0.466 41.797 42.059 0.339 0.000 0.904 23 L HN -0.026 nan 8.230 nan 0.000 0.437 24 F N -0.020 119.890 119.950 -0.067 0.000 2.219 24 F HA 0.032 4.555 4.527 -0.007 0.000 0.294 24 F C 1.667 177.346 175.800 -0.202 0.000 1.086 24 F CA 0.508 58.262 58.000 -0.411 0.000 1.330 24 F CB 0.059 38.745 39.000 -0.523 0.000 1.047 24 F HN -0.161 nan 8.300 nan 0.000 0.495 25 R N 0.580 121.151 120.500 0.117 0.000 4.860 25 R HA 0.346 4.682 4.340 -0.007 0.000 0.191 25 R C 0.183 176.481 176.300 -0.004 0.000 1.936 25 R CA 0.642 56.775 56.100 0.055 0.000 1.609 25 R CB -0.371 29.975 30.300 0.076 0.000 1.392 25 R HN 0.365 nan 8.270 nan 0.000 0.844 26 A N -0.269 122.512 122.820 -0.066 0.000 2.263 26 A HA -0.057 4.259 4.320 -0.007 0.000 0.150 26 A C -0.151 177.387 177.584 -0.077 0.000 1.963 26 A CA -0.479 51.532 52.037 -0.044 0.000 1.452 26 A CB 0.193 19.196 19.000 0.004 0.000 1.568 26 A HN 0.341 nan 8.150 nan 0.000 0.323 27 D N 0.980 121.291 120.400 -0.149 0.000 2.358 27 D HA 0.310 4.946 4.640 -0.007 0.000 0.258 27 D C 0.559 176.749 176.300 -0.183 0.000 1.223 27 D CA 0.307 54.225 54.000 -0.137 0.000 0.886 27 D CB 1.285 41.989 40.800 -0.159 0.000 1.120 27 D HN 0.255 nan 8.370 nan 0.000 0.482 28 E N 2.458 122.597 120.200 -0.103 0.000 2.502 28 E HA 0.029 4.375 4.350 -0.007 0.000 0.194 28 E C 0.267 176.819 176.600 -0.080 0.000 1.062 28 E CA 0.061 56.409 56.400 -0.086 0.000 0.867 28 E CB 0.238 29.907 29.700 -0.051 0.000 0.888 28 E HN 0.371 nan 8.360 nan 0.000 0.510 29 R N 1.113 121.562 120.500 -0.084 0.000 2.734 29 R HA 0.026 4.362 4.340 -0.007 0.000 0.266 29 R C -1.420 174.840 176.300 -0.067 0.000 1.044 29 R CA -0.778 55.287 56.100 -0.058 0.000 1.128 29 R CB -0.202 30.078 30.300 -0.033 0.000 1.010 29 R HN 0.114 nan 8.270 nan 0.000 0.461 30 P HA -0.162 nan 4.420 nan 0.000 0.202 30 P C 0.758 178.049 177.300 -0.015 0.000 1.149 30 P CA 1.301 64.388 63.100 -0.022 0.000 0.931 30 P CB -0.190 31.508 31.700 -0.004 0.000 0.762 31 G N 1.193 109.999 108.800 0.010 0.000 3.392 31 G HA2 0.066 4.022 3.960 -0.007 0.000 0.247 31 G HA3 0.066 4.022 3.960 -0.007 0.000 0.247 31 G C 0.412 175.342 174.900 0.051 0.000 1.161 31 G CA -0.461 44.659 45.100 0.032 0.000 1.739 31 G HN 0.469 nan 8.290 nan 0.000 0.619 32 K N 0.450 120.852 120.400 0.004 0.000 2.379 32 K HA 0.360 4.675 4.320 -0.007 0.000 0.284 32 K C -0.586 176.139 176.600 0.208 0.000 1.044 32 K CA -0.325 55.959 56.287 -0.006 0.000 0.974 32 K CB 1.064 33.346 32.500 -0.363 0.000 0.962 32 K HN 0.079 nan 8.250 nan 0.000 0.474 33 I N 2.631 123.398 120.570 0.328 0.000 2.412 33 I HA 0.116 4.282 4.170 -0.007 0.000 0.296 33 I C -0.475 175.881 176.117 0.399 0.000 0.987 33 I CA -0.978 60.511 61.300 0.315 0.000 1.180 33 I CB 1.635 39.738 38.000 0.172 0.000 1.340 33 I HN 0.723 nan 8.210 nan 0.000 0.455 34 N N 6.756 125.436 118.700 -0.033 0.000 2.621 34 N HA 0.336 5.072 4.740 -0.007 0.000 0.237 34 N C -0.192 175.206 175.510 -0.186 0.000 0.997 34 N CA -0.361 52.437 53.050 -0.420 0.000 0.918 34 N CB 0.662 38.318 38.487 -1.385 0.000 1.122 34 N HN 0.596 nan 8.380 nan 0.000 0.510 35 L N 2.096 123.319 121.223 -0.000 0.000 2.685 35 L HA 0.358 4.693 4.340 -0.007 0.000 0.233 35 L C 1.648 178.550 176.870 0.053 0.000 1.173 35 L CA -0.266 54.575 54.840 0.002 0.000 0.961 35 L CB -0.310 41.758 42.059 0.016 0.000 1.217 35 L HN 0.609 nan 8.230 nan 0.000 0.478 36 G N 0.964 109.787 108.800 0.037 0.000 2.632 36 G HA2 -0.066 3.890 3.960 -0.007 0.000 0.183 36 G HA3 -0.066 3.890 3.960 -0.007 0.000 0.183 36 G C 0.593 175.555 174.900 0.103 0.000 1.592 36 G CA -0.353 44.794 45.100 0.079 0.000 0.880 36 G HN 0.151 nan 8.290 nan 0.000 0.399 37 I N 1.327 121.935 120.570 0.064 0.000 3.224 37 I HA 0.157 4.323 4.170 -0.007 0.000 0.306 37 I C 1.151 177.370 176.117 0.170 0.000 1.231 37 I CA 0.799 62.157 61.300 0.097 0.000 1.421 37 I CB 0.587 38.590 38.000 0.006 0.000 1.315 37 I HN 0.255 nan 8.210 nan 0.000 0.581 38 G N 6.992 115.961 108.800 0.281 0.000 3.727 38 G HA2 0.459 4.414 3.960 -0.007 0.000 0.301 38 G HA3 0.459 4.414 3.960 -0.007 0.000 0.301 38 G C -0.929 173.976 174.900 0.009 0.000 1.128 38 G CA -0.212 45.014 45.100 0.210 0.000 1.545 38 G HN 0.454 nan 8.290 nan 0.000 0.555 39 V N 2.521 122.369 119.914 -0.111 0.000 2.588 39 V HA 0.503 4.619 4.120 -0.007 0.000 0.304 39 V C -0.621 175.428 176.094 -0.075 0.000 1.042 39 V CA -1.253 60.881 62.300 -0.276 0.000 0.877 39 V CB 1.614 33.097 31.823 -0.568 0.000 0.996 39 V HN 0.558 nan 8.190 nan 0.000 0.425 40 Y N 5.665 125.957 120.300 -0.014 0.000 2.546 40 Y HA 0.393 4.938 4.550 -0.008 0.000 0.351 40 Y C 0.228 176.126 175.900 -0.002 0.000 1.266 40 Y CA 0.449 58.576 58.100 0.045 0.000 1.487 40 Y CB 0.620 39.195 38.460 0.192 0.000 1.365 40 Y HN 0.658 nan 8.280 nan 0.000 0.642 41 K N 2.443 122.349 120.400 -0.824 0.000 2.542 41 K HA 0.250 4.566 4.320 -0.007 0.000 0.259 41 K C -1.688 174.389 176.600 -0.871 0.000 0.932 41 K CA -0.779 55.153 56.287 -0.591 0.000 0.820 41 K CB 1.179 33.458 32.500 -0.368 0.000 1.345 41 K HN 0.642 nan 8.250 nan 0.000 0.432 42 D N 0.921 121.096 120.400 -0.376 0.000 2.437 42 D HA 0.067 4.703 4.640 -0.007 0.000 0.259 42 D C 0.842 177.053 176.300 -0.148 0.000 1.118 42 D CA -0.447 53.433 54.000 -0.201 0.000 1.017 42 D CB 0.595 41.401 40.800 0.010 0.000 1.120 42 D HN 0.529 nan 8.370 nan 0.000 0.541 43 E N -0.427 119.726 120.200 -0.079 0.000 2.301 43 E HA -0.316 4.030 4.350 -0.007 0.000 0.202 43 E C 1.370 177.937 176.600 -0.055 0.000 1.017 43 E CA 2.044 58.407 56.400 -0.061 0.000 0.831 43 E CB -1.149 28.534 29.700 -0.029 0.000 0.742 43 E HN 0.676 nan 8.360 nan 0.000 0.491 44 T N -3.067 111.457 114.554 -0.051 0.000 3.044 44 T HA 0.354 4.700 4.350 -0.007 0.000 0.250 44 T C 1.308 175.977 174.700 -0.052 0.000 1.081 44 T CA 0.600 62.676 62.100 -0.039 0.000 1.040 44 T CB 0.102 68.957 68.868 -0.022 0.000 0.962 44 T HN 0.425 nan 8.240 nan 0.000 0.506 45 G N 1.427 110.176 108.800 -0.086 0.000 2.303 45 G HA2 -0.158 3.798 3.960 -0.007 0.000 0.260 45 G HA3 -0.158 3.798 3.960 -0.007 0.000 0.260 45 G C -0.357 174.494 174.900 -0.082 0.000 1.106 45 G CA -0.082 44.957 45.100 -0.101 0.000 0.900 45 G HN 0.698 nan 8.290 nan 0.000 0.495 46 K N -0.592 119.764 120.400 -0.072 0.000 2.443 46 K HA 0.663 4.979 4.320 -0.007 0.000 0.251 46 K C -0.574 176.016 176.600 -0.016 0.000 0.972 46 K CA -0.798 55.469 56.287 -0.035 0.000 0.833 46 K CB 1.888 34.385 32.500 -0.005 0.000 1.317 46 K HN 0.043 nan 8.250 nan 0.000 0.441 47 T N 3.900 118.463 114.554 0.015 0.000 3.149 47 T HA 0.262 4.608 4.350 -0.007 0.000 0.373 47 T C -2.145 172.630 174.700 0.125 0.000 1.364 47 T CA -1.236 60.916 62.100 0.088 0.000 1.110 47 T CB 0.471 69.349 68.868 0.018 0.000 1.127 47 T HN 0.389 nan 8.240 nan 0.000 0.576 48 P HA 0.428 nan 4.420 nan 0.000 0.278 48 P C -0.498 176.888 177.300 0.143 0.000 1.258 48 P CA -0.577 62.597 63.100 0.124 0.000 0.811 48 P CB 0.844 32.607 31.700 0.106 0.000 1.063 49 V N 2.137 122.116 119.914 0.109 0.000 2.508 49 V HA 0.006 4.121 4.120 -0.007 0.000 0.281 49 V C 1.037 177.187 176.094 0.093 0.000 1.041 49 V CA -0.493 61.869 62.300 0.105 0.000 1.016 49 V CB 0.081 31.954 31.823 0.083 0.000 0.984 49 V HN 0.394 nan 8.190 nan 0.000 0.478 50 L N 4.695 125.975 121.223 0.095 0.000 2.499 50 L HA 0.043 4.379 4.340 -0.007 0.000 0.281 50 L C 1.772 178.680 176.870 0.063 0.000 1.234 50 L CA 1.081 55.967 54.840 0.077 0.000 0.839 50 L CB 0.302 42.409 42.059 0.081 0.000 1.104 50 L HN 0.794 nan 8.230 nan 0.000 0.500 51 T N -0.193 114.390 114.554 0.049 0.000 2.777 51 T HA -0.130 4.216 4.350 -0.007 0.000 0.266 51 T C 1.791 176.515 174.700 0.040 0.000 1.040 51 T CA 1.605 63.729 62.100 0.040 0.000 1.141 51 T CB -0.049 68.835 68.868 0.026 0.000 0.868 51 T HN 0.840 nan 8.240 nan 0.000 0.444 52 S N 1.267 116.996 115.700 0.047 0.000 2.419 52 S HA -0.078 4.388 4.470 -0.007 0.000 0.233 52 S C 2.127 176.748 174.600 0.035 0.000 1.016 52 S CA 0.759 58.985 58.200 0.044 0.000 0.974 52 S CB -0.807 62.439 63.200 0.077 0.000 0.786 52 S HN 0.305 nan 8.310 nan 0.000 0.492 53 V N 2.197 122.141 119.914 0.050 0.000 2.255 53 V HA -0.108 4.008 4.120 -0.007 0.000 0.243 53 V C 2.756 178.882 176.094 0.053 0.000 1.038 53 V CA 1.562 63.894 62.300 0.054 0.000 1.008 53 V CB -0.612 31.259 31.823 0.079 0.000 0.645 53 V HN 0.315 nan 8.190 nan 0.000 0.449 54 K N 0.450 120.885 120.400 0.058 0.000 2.077 54 K HA -0.222 4.094 4.320 -0.007 0.000 0.213 54 K C 2.116 178.748 176.600 0.054 0.000 1.051 54 K CA 1.586 57.908 56.287 0.058 0.000 0.929 54 K CB -0.466 32.064 32.500 0.050 0.000 0.715 54 K HN 0.380 nan 8.250 nan 0.000 0.451 55 K N -0.130 120.297 120.400 0.044 0.000 2.097 55 K HA -0.030 4.286 4.320 -0.007 0.000 0.205 55 K C 2.086 178.717 176.600 0.051 0.000 1.050 55 K CA 1.049 57.361 56.287 0.043 0.000 0.938 55 K CB -0.086 32.429 32.500 0.025 0.000 0.718 55 K HN 0.136 nan 8.250 nan 0.000 0.442 56 A N 1.657 124.493 122.820 0.026 0.000 1.968 56 A HA -0.125 4.191 4.320 -0.007 0.000 0.217 56 A C 1.892 179.513 177.584 0.061 0.000 1.169 56 A CA 1.047 53.090 52.037 0.008 0.000 0.638 56 A CB -0.184 18.788 19.000 -0.046 0.000 0.812 56 A HN 0.300 nan 8.150 nan 0.000 0.446 57 E N -0.553 119.681 120.200 0.056 0.000 2.150 57 E HA -0.229 4.116 4.350 -0.007 0.000 0.193 57 E C 2.127 178.781 176.600 0.090 0.000 0.985 57 E CA 1.192 57.641 56.400 0.081 0.000 0.814 57 E CB -0.158 29.620 29.700 0.131 0.000 0.752 57 E HN 0.804 nan 8.360 nan 0.000 0.466 58 Q N 0.196 120.050 119.800 0.090 0.000 2.046 58 Q HA -0.206 4.129 4.340 -0.007 0.000 0.200 58 Q C 2.014 178.066 176.000 0.087 0.000 0.975 58 Q CA 1.259 57.108 55.803 0.076 0.000 0.836 58 Q CB -0.184 28.596 28.738 0.068 0.000 0.896 58 Q HN 0.297 nan 8.270 nan 0.000 0.428 59 Y N 0.577 120.869 120.300 -0.014 0.000 2.030 59 Y HA -0.346 4.200 4.550 -0.006 0.000 0.274 59 Y C 1.758 177.641 175.900 -0.029 0.000 1.153 59 Y CA 1.756 59.842 58.100 -0.023 0.000 1.115 59 Y CB -0.547 37.895 38.460 -0.032 0.000 0.969 59 Y HN 0.162 nan 8.280 nan 0.000 0.488 60 L N 0.487 121.772 121.223 0.103 0.000 2.034 60 L HA -0.319 4.016 4.340 -0.007 0.000 0.217 60 L C 2.657 179.468 176.870 -0.098 0.000 1.077 60 L CA 1.779 56.598 54.840 -0.035 0.000 0.769 60 L CB -1.714 40.341 42.059 -0.007 0.000 0.890 60 L HN 0.508 nan 8.230 nan 0.000 0.435 61 L N -0.201 121.001 121.223 -0.035 0.000 2.021 61 L HA -0.282 4.053 4.340 -0.007 0.000 0.215 61 L C 2.600 179.427 176.870 -0.071 0.000 1.074 61 L CA 2.285 57.109 54.840 -0.026 0.000 0.760 61 L CB -0.271 41.790 42.059 0.004 0.000 0.889 61 L HN 0.574 nan 8.230 nan 0.000 0.433 62 E N -1.549 118.582 120.200 -0.115 0.000 2.250 62 E HA -0.138 4.208 4.350 -0.007 0.000 0.192 62 E C 1.180 177.665 176.600 -0.193 0.000 0.986 62 E CA 0.912 57.234 56.400 -0.130 0.000 0.849 62 E CB -0.314 29.321 29.700 -0.108 0.000 0.797 62 E HN 0.567 nan 8.360 nan 0.000 0.482 63 N N 0.694 119.197 118.700 -0.328 0.000 2.398 63 N HA 0.061 4.797 4.740 -0.007 0.000 0.188 63 N C 0.046 175.423 175.510 -0.222 0.000 1.122 63 N CA 0.082 52.912 53.050 -0.366 0.000 0.866 63 N CB 0.450 38.480 38.487 -0.762 0.000 0.970 63 N HN 0.210 nan 8.380 nan 0.000 0.462 67 T N 0.306 114.836 114.554 -0.039 0.000 2.840 67 T HA 0.561 4.906 4.350 -0.007 0.000 0.317 67 T C -1.144 173.529 174.700 -0.044 0.000 1.401 67 T CA -0.608 61.468 62.100 -0.040 0.000 1.028 67 T CB 2.221 71.069 68.868 -0.034 0.000 1.317 67 T HN 0.082 nan 8.240 nan 0.000 0.495 68 K N 1.142 121.506 120.400 -0.060 0.000 2.402 68 K HA 0.220 4.535 4.320 -0.007 0.000 0.204 68 K C 0.691 177.220 176.600 -0.118 0.000 1.056 68 K CA -0.259 55.983 56.287 -0.076 0.000 1.069 68 K CB 0.308 32.764 32.500 -0.074 0.000 0.888 68 K HN 0.513 nan 8.250 nan 0.000 0.546 69 N N 1.411 120.045 118.700 -0.110 0.000 2.359 69 N HA -0.124 4.612 4.740 -0.007 0.000 0.261 69 N C -0.711 174.773 175.510 -0.043 0.000 1.267 69 N CA 0.130 53.105 53.050 -0.125 0.000 0.864 69 N CB 0.284 38.745 38.487 -0.043 0.000 1.063 69 N HN -0.068 nan 8.380 nan 0.000 0.474 70 Y N 2.330 122.632 120.300 0.004 0.000 3.084 70 Y HA -0.236 4.310 4.550 -0.007 0.000 0.375 70 Y C 1.259 177.163 175.900 0.007 0.000 1.192 70 Y CA 0.546 58.651 58.100 0.008 0.000 1.588 70 Y CB 0.054 38.521 38.460 0.012 0.000 1.065 70 Y HN 0.357 nan 8.280 nan 0.000 0.585 71 L N 2.369 123.712 121.223 0.200 0.000 2.475 71 L HA 0.256 4.592 4.340 -0.007 0.000 0.212 71 L C 1.413 178.346 176.870 0.106 0.000 1.204 71 L CA 0.254 55.159 54.840 0.109 0.000 0.843 71 L CB -0.060 42.037 42.059 0.064 0.000 1.360 71 L HN 0.838 nan 8.230 nan 0.000 0.527 72 G N -0.800 108.044 108.800 0.075 0.000 2.537 72 G HA2 0.304 4.260 3.960 -0.007 0.000 0.297 72 G HA3 0.304 4.260 3.960 -0.007 0.000 0.297 72 G C 0.888 175.825 174.900 0.061 0.000 1.310 72 G CA -0.642 44.496 45.100 0.062 0.000 1.027 72 G HN 0.505 nan 8.290 nan 0.000 0.505 73 I N 0.392 120.988 120.570 0.042 0.000 2.315 73 I HA -0.091 4.075 4.170 -0.007 0.000 0.248 73 I C 1.849 178.019 176.117 0.087 0.000 1.117 73 I CA 1.437 62.752 61.300 0.026 0.000 1.404 73 I CB -0.511 37.467 38.000 -0.036 0.000 1.071 73 I HN 0.536 nan 8.210 nan 0.000 0.419 74 D N 0.508 120.989 120.400 0.135 0.000 2.328 74 D HA 0.221 4.856 4.640 -0.007 0.000 0.221 74 D C 1.183 177.581 176.300 0.164 0.000 1.072 74 D CA 0.681 54.812 54.000 0.218 0.000 0.850 74 D CB -0.004 41.023 40.800 0.378 0.000 0.922 74 D HN 0.383 nan 8.370 nan 0.000 0.516 75 G N 0.783 109.643 108.800 0.100 0.000 2.499 75 G HA2 -0.239 3.716 3.960 -0.007 0.000 0.232 75 G HA3 -0.239 3.716 3.960 -0.007 0.000 0.232 75 G C -0.578 174.342 174.900 0.034 0.000 1.251 75 G CA -0.309 44.806 45.100 0.026 0.000 0.917 75 G HN 0.292 nan 8.290 nan 0.000 0.580 76 I N 3.373 123.938 120.570 -0.007 0.000 2.337 76 I HA 0.259 4.425 4.170 -0.007 0.000 0.291 76 I C -0.883 175.315 176.117 0.135 0.000 1.046 76 I CA -1.716 59.611 61.300 0.045 0.000 1.324 76 I CB 1.880 39.880 38.000 0.000 0.000 1.409 76 I HN 0.295 nan 8.210 nan 0.000 0.494 77 P HA -0.265 nan 4.420 nan 0.000 0.217 77 P C 1.107 178.452 177.300 0.075 0.000 1.162 77 P CA 1.509 64.657 63.100 0.080 0.000 0.901 77 P CB 0.026 31.756 31.700 0.049 0.000 0.793 78 E N -1.122 119.115 120.200 0.062 0.000 2.347 78 E HA -0.153 4.193 4.350 -0.007 0.000 0.196 78 E C 2.004 178.621 176.600 0.028 0.000 1.008 78 E CA 0.668 57.083 56.400 0.025 0.000 0.852 78 E CB -1.304 28.397 29.700 0.003 0.000 0.783 78 E HN 0.315 nan 8.360 nan 0.000 0.505 79 F N 2.851 122.758 119.950 -0.073 0.000 2.113 79 F HA 0.030 4.553 4.527 -0.007 0.000 0.297 79 F C 2.296 178.070 175.800 -0.044 0.000 1.103 79 F CA 2.010 59.952 58.000 -0.097 0.000 1.248 79 F CB -0.562 38.380 39.000 -0.095 0.000 0.999 79 F HN 0.058 nan 8.300 nan 0.000 0.475 80 G N 0.090 108.950 108.800 0.101 0.000 2.459 80 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.217 80 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.217 80 G C 1.788 176.624 174.900 -0.107 0.000 1.183 80 G CA 0.959 46.047 45.100 -0.021 0.000 0.776 80 G HN 0.337 nan 8.290 nan 0.000 0.552 81 R N -0.836 119.627 120.500 -0.061 0.000 2.081 81 R HA -0.050 4.286 4.340 -0.007 0.000 0.235 81 R C 2.687 178.937 176.300 -0.084 0.000 1.131 81 R CA 1.548 57.616 56.100 -0.052 0.000 0.960 81 R CB -0.689 29.594 30.300 -0.029 0.000 0.856 81 R HN 0.399 nan 8.270 nan 0.000 0.436 82 C N -0.902 118.319 119.300 -0.132 0.000 2.446 82 C HA -0.046 4.409 4.460 -0.007 0.000 0.277 82 C C 2.543 177.423 174.990 -0.183 0.000 1.275 82 C CA 1.178 60.104 59.018 -0.152 0.000 1.727 82 C CB -0.696 26.932 27.740 -0.187 0.000 2.010 82 C HN 0.583 nan 8.230 nan 0.000 0.486 83 T N 0.154 114.538 114.554 -0.284 0.000 2.708 83 T HA -0.237 4.109 4.350 -0.007 0.000 0.266 83 T C 1.797 176.358 174.700 -0.231 0.000 1.037 83 T CA 1.579 63.517 62.100 -0.270 0.000 1.146 83 T CB -0.305 68.316 68.868 -0.411 0.000 0.865 83 T HN 0.610 nan 8.240 nan 0.000 0.435 84 Q N 0.420 120.121 119.800 -0.165 0.000 2.096 84 Q HA -0.134 4.202 4.340 -0.007 0.000 0.204 84 Q C 2.317 178.256 176.000 -0.101 0.000 0.982 84 Q CA 1.484 57.225 55.803 -0.104 0.000 0.850 84 Q CB -0.058 28.730 28.738 0.083 0.000 0.901 84 Q HN 0.602 nan 8.270 nan 0.000 0.422 85 E N -0.050 120.117 120.200 -0.054 0.000 2.274 85 E HA -0.113 4.233 4.350 -0.007 0.000 0.194 85 E C 1.889 178.451 176.600 -0.063 0.000 0.996 85 E CA 0.335 56.721 56.400 -0.023 0.000 0.840 85 E CB 0.079 29.772 29.700 -0.011 0.000 0.772 85 E HN 0.360 nan 8.360 nan 0.000 0.491 86 L N 0.430 121.589 121.223 -0.107 0.000 2.109 86 L HA -0.155 4.181 4.340 -0.007 0.000 0.207 86 L C 2.016 178.781 176.870 -0.175 0.000 1.086 86 L CA 0.499 55.285 54.840 -0.090 0.000 0.760 86 L CB 0.020 42.046 42.059 -0.055 0.000 0.910 86 L HN 0.202 nan 8.230 nan 0.000 0.437 87 L N -1.181 119.840 121.223 -0.338 0.000 2.007 87 L HA -0.120 4.216 4.340 -0.007 0.000 0.205 87 L C 2.145 178.722 176.870 -0.489 0.000 1.073 87 L CA 1.983 56.496 54.840 -0.545 0.000 0.744 87 L CB -1.052 40.352 42.059 -1.092 0.000 0.898 87 L HN 0.074 nan 8.230 nan 0.000 0.435 88 F N -0.812 119.123 119.950 -0.024 0.000 2.317 88 F HA 0.451 4.974 4.527 -0.007 0.000 0.290 88 F C 1.481 177.268 175.800 -0.022 0.000 1.075 88 F CA 0.365 58.346 58.000 -0.030 0.000 1.380 88 F CB -0.735 38.247 39.000 -0.031 0.000 1.093 88 F HN 0.132 nan 8.300 nan 0.000 0.524 89 G N 0.933 109.806 108.800 0.123 0.000 2.565 89 G HA2 -0.079 3.876 3.960 -0.007 0.000 0.156 89 G HA3 -0.079 3.876 3.960 -0.007 0.000 0.156 89 G C 0.581 175.512 174.900 0.053 0.000 1.074 89 G CA 0.092 45.233 45.100 0.068 0.000 0.804 89 G HN 0.122 nan 8.290 nan 0.000 0.496 90 K N -1.872 118.554 120.400 0.044 0.000 11.208 90 K HA -0.306 4.010 4.320 -0.007 0.000 0.528 90 K C 2.115 178.731 176.600 0.028 0.000 0.393 90 K CA 3.194 59.498 56.287 0.029 0.000 1.921 90 K CB -1.639 30.872 32.500 0.018 0.000 0.787 90 K HN 1.453 nan 8.250 nan 0.000 1.252 91 G N 0.923 109.738 108.800 0.025 0.000 2.464 91 G HA2 -0.118 3.837 3.960 -0.007 0.000 0.214 91 G HA3 -0.118 3.837 3.960 -0.007 0.000 0.214 91 G C 0.415 175.327 174.900 0.020 0.000 1.218 91 G CA 1.655 46.766 45.100 0.018 0.000 0.794 91 G HN 1.055 nan 8.290 nan 0.000 0.542 92 S N -0.238 115.480 115.700 0.029 0.000 4.631 92 S HA -0.069 4.396 4.470 -0.007 0.000 0.595 92 S C 1.514 176.109 174.600 -0.007 0.000 1.003 92 S CA 0.725 58.941 58.200 0.026 0.000 1.219 92 S CB -0.349 62.900 63.200 0.080 0.000 2.306 92 S HN 1.363 nan 8.310 nan 0.000 0.322 93 A N 5.977 128.779 122.820 -0.030 0.000 2.015 93 A HA 0.018 4.334 4.320 -0.007 0.000 0.219 93 A C 2.096 179.630 177.584 -0.083 0.000 1.163 93 A CA 1.481 53.490 52.037 -0.046 0.000 0.646 93 A CB -0.392 18.583 19.000 -0.041 0.000 0.806 93 A HN 0.879 nan 8.150 nan 0.000 0.448 94 L N -0.767 120.364 121.223 -0.153 0.000 2.079 94 L HA -0.200 4.135 4.340 -0.007 0.000 0.210 94 L C 2.436 179.223 176.870 -0.139 0.000 1.081 94 L CA 1.373 56.071 54.840 -0.236 0.000 0.752 94 L CB -0.673 41.040 42.059 -0.576 0.000 0.896 94 L HN 0.391 nan 8.230 nan 0.000 0.433 95 I N -0.170 120.357 120.570 -0.072 0.000 2.206 95 I HA -0.208 3.958 4.170 -0.007 0.000 0.239 95 I C 2.059 178.165 176.117 -0.018 0.000 1.078 95 I CA 0.998 62.291 61.300 -0.012 0.000 1.367 95 I CB -0.366 37.656 38.000 0.037 0.000 1.078 95 I HN 0.246 nan 8.210 nan 0.000 0.413 96 N N 0.846 119.536 118.700 -0.017 0.000 2.364 96 N HA -0.162 4.574 4.740 -0.007 0.000 0.183 96 N C 0.967 176.465 175.510 -0.020 0.000 1.022 96 N CA 1.127 54.169 53.050 -0.014 0.000 0.883 96 N CB -0.299 38.182 38.487 -0.010 0.000 0.965 96 N HN 0.338 nan 8.380 nan 0.000 0.438 97 D N -0.004 120.378 120.400 -0.031 0.000 2.360 97 D HA 0.074 4.710 4.640 -0.007 0.000 0.210 97 D C 0.059 176.341 176.300 -0.029 0.000 1.047 97 D CA 0.095 54.078 54.000 -0.029 0.000 0.854 97 D CB 0.301 41.080 40.800 -0.034 0.000 0.936 97 D HN 0.037 nan 8.370 nan 0.000 0.514 98 K N 0.331 120.710 120.400 -0.035 0.000 3.125 98 K HA -0.216 4.100 4.320 -0.007 0.000 0.268 98 K C 0.745 177.318 176.600 -0.044 0.000 1.078 98 K CA 0.182 56.447 56.287 -0.036 0.000 0.775 98 K CB -1.075 31.411 32.500 -0.023 0.000 1.253 98 K HN 0.275 nan 8.250 nan 0.000 0.486 99 R N -0.334 120.129 120.500 -0.062 0.000 2.210 99 R HA 0.112 4.448 4.340 -0.007 0.000 0.203 99 R C 0.998 177.254 176.300 -0.073 0.000 1.010 99 R CA 0.838 56.900 56.100 -0.063 0.000 1.008 99 R CB 0.396 30.648 30.300 -0.079 0.000 0.923 99 R HN 0.293 nan 8.270 nan 0.000 0.469 100 A N 1.234 124.000 122.820 -0.089 0.000 2.295 100 A HA 0.649 4.965 4.320 -0.007 0.000 0.318 100 A C -0.619 176.894 177.584 -0.120 0.000 1.134 100 A CA -0.436 51.560 52.037 -0.068 0.000 0.827 100 A CB 0.877 19.874 19.000 -0.005 0.000 1.136 100 A HN 0.071 nan 8.150 nan 0.000 0.493 101 R N 0.282 120.661 120.500 -0.201 0.000 2.510 101 R HA 0.502 4.838 4.340 -0.007 0.000 0.294 101 R C -1.242 174.750 176.300 -0.513 0.000 1.056 101 R CA -0.031 55.758 56.100 -0.518 0.000 0.918 101 R CB 2.018 31.764 30.300 -0.924 0.000 1.187 101 R HN 0.728 nan 8.270 nan 0.000 0.437 102 T N 1.834 116.184 114.554 -0.339 0.000 2.795 102 T HA 0.752 5.097 4.350 -0.007 0.000 0.282 102 T C -0.576 174.179 174.700 0.091 0.000 0.980 102 T CA -0.580 61.476 62.100 -0.073 0.000 1.012 102 T CB 1.619 70.494 68.868 0.011 0.000 0.936 102 T HN 0.578 nan 8.240 nan 0.000 0.457 103 A N 2.920 125.904 122.820 0.274 0.000 2.350 103 A HA 0.646 4.962 4.320 -0.007 0.000 0.324 103 A C -0.242 177.518 177.584 0.294 0.000 1.118 103 A CA -0.767 51.485 52.037 0.360 0.000 0.783 103 A CB 1.211 20.447 19.000 0.393 0.000 1.236 103 A HN 0.698 nan 8.150 nan 0.000 0.457 104 Q N 1.013 120.957 119.800 0.241 0.000 2.243 104 Q HA 0.562 4.897 4.340 -0.007 0.000 0.252 104 Q C -0.509 175.545 176.000 0.089 0.000 0.909 104 Q CA -0.000 55.888 55.803 0.142 0.000 0.922 104 Q CB 1.107 29.721 28.738 -0.207 0.000 1.215 104 Q HN 0.904 nan 8.270 nan 0.000 0.427 105 T N 0.256 114.840 114.554 0.051 0.000 2.883 105 T HA 0.487 4.833 4.350 -0.007 0.000 0.296 105 T C -2.710 171.908 174.700 -0.135 0.000 1.117 105 T CA -2.057 60.044 62.100 0.002 0.000 1.006 105 T CB 1.637 70.578 68.868 0.122 0.000 1.191 105 T HN 0.353 nan 8.240 nan 0.000 0.508 106 P HA 0.404 nan 4.420 nan 0.000 0.238 106 P C 0.456 177.691 177.300 -0.107 0.000 1.729 106 P CA 1.169 64.120 63.100 -0.250 0.000 1.055 106 P CB -0.591 30.882 31.700 -0.377 0.000 1.980 107 G N 0.303 109.066 108.800 -0.062 0.000 2.515 107 G HA2 0.055 4.011 3.960 -0.007 0.000 0.686 107 G HA3 0.055 4.011 3.960 -0.007 0.000 0.686 107 G C 0.829 175.720 174.900 -0.016 0.000 1.274 107 G CA -0.532 44.548 45.100 -0.033 0.000 0.874 107 G HN 0.268 nan 8.290 nan 0.000 0.631 108 G N -1.191 107.583 108.800 -0.045 0.000 2.464 108 G HA2 0.169 4.124 3.960 -0.007 0.000 0.217 108 G HA3 0.169 4.124 3.960 -0.007 0.000 0.217 108 G C 1.701 176.615 174.900 0.023 0.000 1.138 108 G CA 2.213 47.292 45.100 -0.036 0.000 0.793 108 G HN 1.120 nan 8.290 nan 0.000 0.539 109 T N 0.608 115.181 114.554 0.032 0.000 2.915 109 T HA -0.004 4.341 4.350 -0.007 0.000 0.269 109 T C 2.324 177.081 174.700 0.095 0.000 1.071 109 T CA 1.388 63.561 62.100 0.122 0.000 1.132 109 T CB -0.156 68.804 68.868 0.154 0.000 0.878 109 T HN 0.339 nan 8.240 nan 0.000 0.479 110 G N -0.074 108.768 108.800 0.070 0.000 2.777 110 G HA2 0.288 4.244 3.960 -0.007 0.000 0.211 110 G HA3 0.288 4.244 3.960 -0.007 0.000 0.211 110 G C 1.553 176.534 174.900 0.135 0.000 1.149 110 G CA 0.627 45.783 45.100 0.095 0.000 0.785 110 G HN 0.514 nan 8.290 nan 0.000 0.536 111 A N 0.470 123.361 122.820 0.118 0.000 1.935 111 A HA 0.267 4.582 4.320 -0.007 0.000 0.214 111 A C 2.204 179.889 177.584 0.168 0.000 1.178 111 A CA 0.691 52.814 52.037 0.143 0.000 0.640 111 A CB -0.248 18.822 19.000 0.117 0.000 0.825 111 A HN 0.250 nan 8.150 nan 0.000 0.447 112 L N -0.015 121.305 121.223 0.162 0.000 1.955 112 L HA -0.140 4.196 4.340 -0.007 0.000 0.213 112 L C 2.505 179.477 176.870 0.170 0.000 1.072 112 L CA 2.273 57.223 54.840 0.184 0.000 0.755 112 L CB -1.271 40.850 42.059 0.103 0.000 0.888 112 L HN 0.487 nan 8.230 nan 0.000 0.432 113 R N 0.119 120.677 120.500 0.096 0.000 2.122 113 R HA -0.201 4.135 4.340 -0.007 0.000 0.236 113 R C 2.269 178.667 176.300 0.164 0.000 1.129 113 R CA 2.552 58.714 56.100 0.104 0.000 0.925 113 R CB -1.326 29.023 30.300 0.082 0.000 0.850 113 R HN 0.338 nan 8.270 nan 0.000 0.431 114 V N -0.331 119.684 119.914 0.168 0.000 2.688 114 V HA -0.114 4.002 4.120 -0.007 0.000 0.256 114 V C 1.923 178.149 176.094 0.220 0.000 1.084 114 V CA 2.074 64.474 62.300 0.166 0.000 1.103 114 V CB -0.952 30.954 31.823 0.140 0.000 0.688 114 V HN 0.465 nan 8.190 nan 0.000 0.480 115 A N 0.549 123.519 122.820 0.249 0.000 1.854 115 A HA 0.200 4.516 4.320 -0.007 0.000 0.214 115 A C 2.577 180.401 177.584 0.401 0.000 1.192 115 A CA 2.082 54.307 52.037 0.314 0.000 0.611 115 A CB -1.251 17.935 19.000 0.310 0.000 0.832 115 A HN 1.021 nan 8.150 nan 0.000 0.442 116 A N 0.548 123.584 122.820 0.360 0.000 1.859 116 A HA -0.289 4.027 4.320 -0.007 0.000 0.218 116 A C 1.711 179.432 177.584 0.228 0.000 1.209 116 A CA 2.236 54.474 52.037 0.334 0.000 0.639 116 A CB -1.081 18.161 19.000 0.404 0.000 0.835 116 A HN 0.440 nan 8.150 nan 0.000 0.450 117 D N -1.462 119.055 120.400 0.195 0.000 2.271 117 D HA -0.131 4.505 4.640 -0.007 0.000 0.207 117 D C 1.437 177.821 176.300 0.140 0.000 0.983 117 D CA 1.368 55.448 54.000 0.133 0.000 0.878 117 D CB -0.322 40.543 40.800 0.109 0.000 0.920 117 D HN 0.584 nan 8.370 nan 0.000 0.479 118 F N 0.463 120.452 119.950 0.066 0.000 2.147 118 F HA -0.053 4.470 4.527 -0.007 0.000 0.291 118 F C 1.851 177.686 175.800 0.058 0.000 1.093 118 F CA 0.493 58.524 58.000 0.051 0.000 1.263 118 F CB -0.369 38.669 39.000 0.063 0.000 1.036 118 F HN -0.183 nan 8.300 nan 0.000 0.481 119 L N 1.660 122.797 121.223 -0.144 0.000 1.971 119 L HA -0.092 4.243 4.340 -0.007 0.000 0.215 119 L C 2.177 178.932 176.870 -0.193 0.000 1.072 119 L CA 2.028 56.736 54.840 -0.218 0.000 0.758 119 L CB -1.972 40.133 42.059 0.077 0.000 0.889 119 L HN 0.315 nan 8.230 nan 0.000 0.433 120 A N -1.255 121.525 122.820 -0.068 0.000 2.478 120 A HA 0.047 4.363 4.320 -0.007 0.000 0.239 120 A C 1.494 179.037 177.584 -0.068 0.000 1.480 120 A CA 0.565 52.575 52.037 -0.045 0.000 1.308 120 A CB -0.561 18.446 19.000 0.011 0.000 0.899 120 A HN 0.370 nan 8.150 nan 0.000 0.600 121 K N -0.906 119.413 120.400 -0.135 0.000 2.343 121 K HA 0.037 4.353 4.320 -0.007 0.000 0.168 121 K C -0.227 176.286 176.600 -0.144 0.000 1.857 121 K CA 0.339 56.563 56.287 -0.106 0.000 1.014 121 K CB 0.067 32.529 32.500 -0.064 0.000 1.735 121 K HN 0.526 nan 8.250 nan 0.000 0.527 122 N N -0.192 118.357 118.700 -0.253 0.000 1.986 122 N HA 0.069 4.805 4.740 -0.007 0.000 0.227 122 N C -0.660 174.699 175.510 -0.252 0.000 1.387 122 N CA 0.011 52.908 53.050 -0.254 0.000 0.810 122 N CB 1.969 40.228 38.487 -0.380 0.000 1.140 122 N HN -0.102 nan 8.380 nan 0.000 0.504 123 T N -0.565 113.849 114.554 -0.234 0.000 2.883 123 T HA 0.277 4.623 4.350 -0.007 0.000 0.296 123 T C 0.588 175.241 174.700 -0.079 0.000 1.117 123 T CA -0.208 61.801 62.100 -0.153 0.000 1.006 123 T CB 2.088 70.840 68.868 -0.193 0.000 1.191 123 T HN -0.242 nan 8.240 nan 0.000 0.508 124 S N 0.945 116.624 115.700 -0.035 0.000 2.650 124 S HA 0.094 4.560 4.470 -0.007 0.000 0.219 124 S C 1.018 175.617 174.600 -0.002 0.000 0.960 124 S CA -0.315 57.877 58.200 -0.013 0.000 0.925 124 S CB -0.498 62.705 63.200 0.005 0.000 0.775 124 S HN 0.625 nan 8.310 nan 0.000 0.525 125 V N 0.171 120.080 119.914 -0.008 0.000 3.051 125 V HA 0.504 4.620 4.120 -0.007 0.000 0.306 125 V C -0.153 175.936 176.094 -0.007 0.000 1.083 125 V CA -0.431 61.871 62.300 0.003 0.000 1.104 125 V CB 0.906 32.734 31.823 0.008 0.000 1.027 125 V HN 0.110 nan 8.190 nan 0.000 0.483 134 W N 6.150 127.299 121.300 -0.252 0.000 2.342 134 W HA 0.661 5.316 4.660 -0.007 0.000 0.310 134 W C 0.179 176.681 176.519 -0.029 0.000 1.128 134 W CA -0.294 56.969 57.345 -0.137 0.000 1.322 134 W CB 1.784 31.118 29.460 -0.210 0.000 1.251 134 W HN 0.773 nan 8.180 nan 0.000 0.439 135 V N 2.700 122.669 119.914 0.092 0.000 2.409 135 V HA 0.617 4.733 4.120 -0.007 0.000 0.291 135 V C 0.514 176.410 176.094 -0.331 0.000 1.020 135 V CA -1.018 61.258 62.300 -0.039 0.000 0.848 135 V CB 0.622 32.431 31.823 -0.024 0.000 0.990 135 V HN 0.574 nan 8.190 nan 0.000 0.430 136 S N 4.013 119.126 115.700 -0.978 0.000 2.594 136 S HA -0.074 4.392 4.470 -0.007 0.000 0.259 136 S C 0.128 174.456 174.600 -0.452 0.000 1.399 136 S CA 0.628 58.085 58.200 -1.239 0.000 0.985 136 S CB -0.160 62.309 63.200 -1.218 0.000 0.870 136 S HN 1.178 nan 8.310 nan 0.000 0.542 137 N N 1.134 119.663 118.700 -0.285 0.000 2.399 137 N HA 0.470 5.205 4.740 -0.007 0.000 0.284 137 N C -2.922 172.621 175.510 0.056 0.000 1.025 137 N CA -2.045 50.970 53.050 -0.059 0.000 0.885 137 N CB 1.634 40.121 38.487 -0.001 0.000 1.339 137 N HN 0.440 nan 8.380 nan 0.000 0.487 138 P HA 0.352 nan 4.420 nan 0.000 0.297 138 P C -1.000 176.301 177.300 0.002 0.000 1.307 138 P CA -0.391 62.733 63.100 0.039 0.000 0.773 138 P CB 1.342 33.075 31.700 0.054 0.000 1.265 139 S N -2.480 113.240 115.700 0.032 0.000 2.611 139 S HA 0.390 4.856 4.470 -0.007 0.000 0.268 139 S C -2.032 172.670 174.600 0.169 0.000 1.156 139 S CA -0.652 57.623 58.200 0.125 0.000 0.817 139 S CB 0.018 63.337 63.200 0.199 0.000 1.122 139 S HN 0.421 nan 8.310 nan 0.000 0.466 140 W N 5.282 126.621 121.300 0.065 0.000 2.591 140 W HA 0.325 4.981 4.660 -0.006 0.000 0.330 140 W C -1.927 174.530 176.519 -0.103 0.000 1.435 140 W CA -1.807 55.458 57.345 -0.134 0.000 1.350 140 W CB 0.291 29.533 29.460 -0.364 0.000 1.434 140 W HN 0.480 nan 8.180 nan 0.000 0.553 141 P HA -0.225 nan 4.420 nan 0.000 0.238 141 P C 0.434 177.327 177.300 -0.679 0.000 1.175 141 P CA 1.441 64.288 63.100 -0.422 0.000 0.757 141 P CB 0.199 31.747 31.700 -0.254 0.000 0.839 142 N N -1.569 116.303 118.700 -1.380 0.000 2.184 142 N HA 0.008 4.744 4.740 -0.007 0.000 0.206 142 N C 1.405 176.349 175.510 -0.944 0.000 1.151 142 N CA 0.036 52.356 53.050 -1.216 0.000 0.878 142 N CB -0.285 37.282 38.487 -1.533 0.000 1.014 142 N HN 0.135 nan 8.380 nan 0.000 0.512 143 H N -0.296 118.313 119.070 -0.769 0.000 2.353 143 H HA -0.006 4.546 4.556 -0.007 0.000 0.300 143 H C 1.793 176.969 175.328 -0.253 0.000 1.090 143 H CA 1.172 56.975 56.048 -0.407 0.000 1.327 143 H CB 0.384 30.169 29.762 0.038 0.000 1.383 143 H HN 0.065 nan 8.280 nan 0.000 0.508 144 K N 0.482 120.884 120.400 0.004 0.000 1.991 144 K HA -0.144 4.172 4.320 -0.007 0.000 0.212 144 K C 2.329 178.912 176.600 -0.029 0.000 1.049 144 K CA 1.734 58.043 56.287 0.037 0.000 0.932 144 K CB -0.080 32.397 32.500 -0.037 0.000 0.717 144 K HN 0.166 nan 8.250 nan 0.000 0.441 145 S N 0.625 116.237 115.700 -0.147 0.000 2.399 145 S HA -0.122 4.343 4.470 -0.007 0.000 0.231 145 S C 1.897 176.410 174.600 -0.146 0.000 1.022 145 S CA 1.309 59.425 58.200 -0.139 0.000 0.983 145 S CB -0.152 62.944 63.200 -0.175 0.000 0.803 145 S HN 0.414 nan 8.310 nan 0.000 0.480 146 V N -0.589 119.162 119.914 -0.270 0.000 2.788 146 V HA 0.029 4.145 4.120 -0.007 0.000 0.251 146 V C 1.701 177.695 176.094 -0.166 0.000 1.068 146 V CA 1.190 63.332 62.300 -0.263 0.000 1.090 146 V CB -0.799 30.823 31.823 -0.335 0.000 0.710 146 V HN 0.295 nan 8.190 nan 0.000 0.467 147 F N 2.126 122.081 119.950 0.009 0.000 2.098 147 F HA 0.092 4.614 4.527 -0.007 0.000 0.294 147 F C 2.357 178.153 175.800 -0.007 0.000 1.107 147 F CA 1.745 59.752 58.000 0.012 0.000 1.234 147 F CB -1.487 37.516 39.000 0.005 0.000 1.002 147 F HN 0.212 nan 8.300 nan 0.000 0.472 148 N N -0.245 118.546 118.700 0.152 0.000 2.094 148 N HA -0.199 4.537 4.740 -0.007 0.000 0.191 148 N C 1.772 177.311 175.510 0.049 0.000 1.023 148 N CA 1.438 54.528 53.050 0.067 0.000 0.857 148 N CB -0.350 38.151 38.487 0.022 0.000 1.013 148 N HN 0.092 nan 8.380 nan 0.000 0.426 149 S N 0.025 115.745 115.700 0.034 0.000 2.465 149 S HA -0.072 4.394 4.470 -0.007 0.000 0.241 149 S C 1.782 176.408 174.600 0.043 0.000 1.000 149 S CA 0.905 59.119 58.200 0.023 0.000 0.964 149 S CB -0.071 63.130 63.200 0.002 0.000 0.763 149 S HN 0.472 nan 8.310 nan 0.000 0.512 150 A N -0.199 122.666 122.820 0.074 0.000 2.169 150 A HA 0.588 4.904 4.320 -0.007 0.000 0.210 150 A C 1.595 179.216 177.584 0.061 0.000 1.168 150 A CA 1.046 53.134 52.037 0.084 0.000 0.813 150 A CB -0.115 18.972 19.000 0.144 0.000 0.861 150 A HN 0.615 nan 8.150 nan 0.000 0.481 151 G N -0.976 107.855 108.800 0.052 0.000 2.906 151 G HA2 -0.069 3.887 3.960 -0.007 0.000 0.196 151 G HA3 -0.069 3.887 3.960 -0.007 0.000 0.196 151 G C 0.022 174.937 174.900 0.025 0.000 2.215 151 G CA -0.296 44.821 45.100 0.028 0.000 1.518 151 G HN 0.361 nan 8.290 nan 0.000 0.495 155 V N 1.549 121.371 119.914 -0.154 0.000 2.459 155 V HA 0.815 4.931 4.120 -0.007 0.000 0.295 155 V C -0.861 175.033 176.094 -0.333 0.000 1.029 155 V CA -0.445 61.719 62.300 -0.228 0.000 0.874 155 V CB 1.531 33.303 31.823 -0.086 0.000 0.985 155 V HN 0.755 nan 8.190 nan 0.000 0.438 156 R N 3.419 123.573 120.500 -0.578 0.000 2.892 156 R HA 0.630 4.966 4.340 -0.007 0.000 0.265 156 R C -0.919 175.024 176.300 -0.595 0.000 1.025 156 R CA -0.683 54.964 56.100 -0.754 0.000 0.982 156 R CB 2.520 31.991 30.300 -1.382 0.000 1.185 156 R HN 0.895 nan 8.270 nan 0.000 0.484 157 E N 1.037 121.015 120.200 -0.371 0.000 2.212 157 E HA 0.317 4.662 4.350 -0.007 0.000 0.270 157 E C -1.081 175.697 176.600 0.297 0.000 0.956 157 E CA -0.739 55.626 56.400 -0.060 0.000 0.825 157 E CB 1.695 31.353 29.700 -0.070 0.000 1.167 157 E HN 0.439 nan 8.360 nan 0.000 0.400 158 Y N -0.869 119.587 120.300 0.261 0.000 2.509 158 Y HA 0.744 5.289 4.550 -0.008 0.000 0.341 158 Y C -0.363 175.630 175.900 0.154 0.000 1.038 158 Y CA -1.561 56.691 58.100 0.253 0.000 1.089 158 Y CB 0.806 39.353 38.460 0.145 0.000 1.241 158 Y HN 0.496 nan 8.280 nan 0.000 0.468 159 A N 2.199 125.198 122.820 0.298 0.000 2.425 159 A HA 0.360 4.676 4.320 -0.007 0.000 0.249 159 A C -0.846 176.906 177.584 0.281 0.000 1.084 159 A CA 0.151 52.308 52.037 0.201 0.000 0.781 159 A CB -0.086 18.996 19.000 0.137 0.000 1.019 159 A HN 1.018 nan 8.150 nan 0.000 0.490 160 Y N 0.914 121.240 120.300 0.044 0.000 3.199 160 Y HA 0.239 4.785 4.550 -0.008 0.000 0.211 160 Y C -0.369 175.589 175.900 0.097 0.000 0.959 160 Y CA 0.196 58.314 58.100 0.031 0.000 1.528 160 Y CB 0.185 38.558 38.460 -0.145 0.000 1.487 160 Y HN 0.641 nan 8.280 nan 0.000 0.403 161 Y N 3.028 123.354 120.300 0.042 0.000 2.341 161 Y HA 0.338 4.884 4.550 -0.008 0.000 0.340 161 Y C -0.471 175.423 175.900 -0.010 0.000 0.997 161 Y CA -1.679 56.413 58.100 -0.013 0.000 1.149 161 Y CB 0.521 39.073 38.460 0.152 0.000 1.171 161 Y HN 0.141 nan 8.280 nan 0.000 0.494 162 D N 5.493 125.649 120.400 -0.407 0.000 2.435 162 D HA 0.176 4.812 4.640 -0.007 0.000 0.230 162 D C 0.821 176.587 176.300 -0.891 0.000 1.215 162 D CA 0.454 54.176 54.000 -0.462 0.000 0.947 162 D CB 0.918 41.539 40.800 -0.298 0.000 1.048 162 D HN 0.809 nan 8.370 nan 0.000 0.512 163 A N 4.087 126.426 122.820 -0.802 0.000 1.908 163 A HA -0.211 4.105 4.320 -0.007 0.000 0.218 163 A C 1.975 179.114 177.584 -0.742 0.000 1.181 163 A CA 1.478 53.055 52.037 -0.768 0.000 0.627 163 A CB -0.423 18.411 19.000 -0.278 0.000 0.818 163 A HN 0.677 nan 8.150 nan 0.000 0.445 164 E N -0.287 119.600 120.200 -0.522 0.000 2.118 164 E HA -0.232 4.114 4.350 -0.007 0.000 0.195 164 E C 1.319 177.572 176.600 -0.578 0.000 0.992 164 E CA 1.432 57.564 56.400 -0.447 0.000 0.804 164 E CB -0.120 29.421 29.700 -0.266 0.000 0.741 164 E HN 0.872 nan 8.360 nan 0.000 0.458 165 N N -1.283 117.082 118.700 -0.558 0.000 2.291 165 N HA -0.024 4.712 4.740 -0.007 0.000 0.244 165 N C -0.895 174.403 175.510 -0.353 0.000 1.216 165 N CA -0.181 52.625 53.050 -0.407 0.000 0.879 165 N CB 0.284 38.652 38.487 -0.197 0.000 1.167 165 N HN 0.086 nan 8.380 nan 0.000 0.515 166 H N -1.174 117.646 119.070 -0.416 0.000 2.527 166 H HA -0.172 4.379 4.556 -0.007 0.000 0.321 166 H C -0.470 174.840 175.328 -0.029 0.000 1.092 166 H CA 1.436 57.286 56.048 -0.329 0.000 1.118 166 H CB -1.841 27.626 29.762 -0.491 0.000 1.536 166 H HN 0.506 nan 8.280 nan 0.000 0.407 167 T N -0.817 113.676 114.554 -0.100 0.000 2.647 167 T HA 0.496 4.842 4.350 -0.007 0.000 0.295 167 T C -0.568 174.123 174.700 -0.015 0.000 1.126 167 T CA -0.830 61.299 62.100 0.049 0.000 1.040 167 T CB 1.810 70.679 68.868 0.002 0.000 1.472 167 T HN 0.232 nan 8.240 nan 0.000 0.500 168 L N 2.842 124.018 121.223 -0.079 0.000 2.283 168 L HA 0.354 4.690 4.340 -0.007 0.000 0.287 168 L C -0.429 176.365 176.870 -0.127 0.000 1.073 168 L CA -0.259 54.444 54.840 -0.230 0.000 0.822 168 L CB 0.650 42.523 42.059 -0.310 0.000 1.186 168 L HN 0.675 nan 8.230 nan 0.000 0.436 169 D N 4.315 124.645 120.400 -0.117 0.000 2.455 169 D HA -0.073 4.562 4.640 -0.007 0.000 0.234 169 D C 0.859 177.195 176.300 0.060 0.000 1.224 169 D CA 0.009 53.989 54.000 -0.033 0.000 0.999 169 D CB 0.408 41.179 40.800 -0.047 0.000 1.072 169 D HN 0.437 nan 8.370 nan 0.000 0.514 170 F N 2.701 122.594 119.950 -0.096 0.000 2.102 170 F HA -0.191 4.332 4.527 -0.005 0.000 0.298 170 F C 1.771 177.561 175.800 -0.016 0.000 1.105 170 F CA 1.153 59.118 58.000 -0.059 0.000 1.239 170 F CB 0.105 39.071 39.000 -0.056 0.000 0.991 170 F HN 0.316 nan 8.300 nan 0.000 0.474 171 D N 0.361 120.769 120.400 0.014 0.000 2.108 171 D HA -0.249 4.387 4.640 -0.007 0.000 0.190 171 D C 2.362 178.620 176.300 -0.071 0.000 0.995 171 D CA 1.818 55.783 54.000 -0.058 0.000 0.834 171 D CB -1.061 39.732 40.800 -0.010 0.000 0.967 171 D HN 0.314 nan 8.370 nan 0.000 0.446 172 A N 1.502 124.308 122.820 -0.024 0.000 1.986 172 A HA -0.180 4.136 4.320 -0.007 0.000 0.220 172 A C 2.149 179.738 177.584 0.007 0.000 1.171 172 A CA 1.181 53.216 52.037 -0.004 0.000 0.640 172 A CB -0.692 18.314 19.000 0.010 0.000 0.811 172 A HN 0.274 nan 8.150 nan 0.000 0.451 173 L N -0.230 120.990 121.223 -0.006 0.000 2.027 173 L HA -0.081 4.254 4.340 -0.007 0.000 0.206 173 L C 2.241 179.065 176.870 -0.076 0.000 1.074 173 L CA 1.948 56.817 54.840 0.048 0.000 0.745 173 L CB -0.966 41.150 42.059 0.096 0.000 0.898 173 L HN 0.460 nan 8.230 nan 0.000 0.433 174 I N 0.327 120.754 120.570 -0.239 0.000 2.252 174 I HA -0.335 3.831 4.170 -0.007 0.000 0.245 174 I C 2.113 178.157 176.117 -0.121 0.000 1.102 174 I CA 1.519 62.675 61.300 -0.240 0.000 1.385 174 I CB -0.202 37.570 38.000 -0.380 0.000 1.064 174 I HN 0.456 nan 8.210 nan 0.000 0.414 175 N N 0.253 118.898 118.700 -0.092 0.000 2.166 175 N HA -0.163 4.573 4.740 -0.007 0.000 0.186 175 N C 1.823 177.309 175.510 -0.040 0.000 1.019 175 N CA 1.551 54.571 53.050 -0.050 0.000 0.856 175 N CB -0.030 38.439 38.487 -0.030 0.000 0.993 175 N HN 0.324 nan 8.380 nan 0.000 0.426 176 S N 0.672 116.355 115.700 -0.028 0.000 2.461 176 S HA 0.067 4.532 4.470 -0.007 0.000 0.228 176 S C 1.840 176.330 174.600 -0.184 0.000 1.005 176 S CA 0.312 58.510 58.200 -0.003 0.000 0.942 176 S CB -0.233 63.037 63.200 0.118 0.000 0.776 176 S HN 0.228 nan 8.310 nan 0.000 0.514 177 L N 1.614 122.665 121.223 -0.287 0.000 2.156 177 L HA 0.005 4.341 4.340 -0.007 0.000 0.208 177 L C 1.736 178.355 176.870 -0.419 0.000 1.095 177 L CA 0.768 55.232 54.840 -0.626 0.000 0.770 177 L CB -0.670 41.048 42.059 -0.568 0.000 0.914 177 L HN 0.297 nan 8.230 nan 0.000 0.439 178 N N 0.777 119.404 118.700 -0.120 0.000 2.430 178 N HA -0.228 4.508 4.740 -0.007 0.000 0.186 178 N C 1.429 176.913 175.510 -0.043 0.000 1.032 178 N CA 1.116 54.167 53.050 0.003 0.000 0.893 178 N CB -0.153 38.333 38.487 -0.002 0.000 0.957 178 N HN 0.541 nan 8.380 nan 0.000 0.442 179 E N -0.347 119.766 120.200 -0.146 0.000 2.465 179 E HA 0.284 4.630 4.350 -0.007 0.000 0.191 179 E C 0.073 176.613 176.600 -0.101 0.000 1.053 179 E CA -0.392 55.973 56.400 -0.058 0.000 0.869 179 E CB 0.231 29.965 29.700 0.056 0.000 0.977 179 E HN 0.174 nan 8.360 nan 0.000 0.483 180 A N 0.674 123.243 122.820 -0.419 0.000 2.264 180 A HA 0.416 4.732 4.320 -0.007 0.000 0.304 180 A C -0.261 177.289 177.584 -0.056 0.000 1.100 180 A CA -0.596 51.140 52.037 -0.501 0.000 0.839 180 A CB 0.689 18.811 19.000 -1.464 0.000 1.121 180 A HN 0.335 nan 8.150 nan 0.000 0.496 181 Q N -0.033 119.800 119.800 0.054 0.000 2.248 181 Q HA 0.572 4.908 4.340 -0.007 0.000 0.263 181 Q C -0.225 175.914 176.000 0.231 0.000 1.007 181 Q CA -0.841 55.048 55.803 0.145 0.000 0.877 181 Q CB 1.873 30.684 28.738 0.121 0.000 1.315 181 Q HN 0.863 nan 8.270 nan 0.000 0.454 182 A N 0.468 123.402 122.820 0.190 0.000 2.491 182 A HA 0.462 4.777 4.320 -0.007 0.000 0.261 182 A C 0.998 178.672 177.584 0.150 0.000 1.101 182 A CA 0.911 53.053 52.037 0.176 0.000 0.772 182 A CB -0.763 18.280 19.000 0.071 0.000 1.043 182 A HN 0.966 nan 8.150 nan 0.000 0.501 183 G N 2.308 111.215 108.800 0.179 0.000 2.211 183 G HA2 -0.143 3.813 3.960 -0.007 0.000 0.201 183 G HA3 -0.143 3.813 3.960 -0.007 0.000 0.201 183 G C -0.120 174.860 174.900 0.133 0.000 0.997 183 G CA 0.109 45.288 45.100 0.133 0.000 0.652 183 G HN 0.723 nan 8.290 nan 0.000 0.500 184 D N 0.234 120.730 120.400 0.159 0.000 2.329 184 D HA 0.493 5.129 4.640 -0.007 0.000 0.246 184 D C 0.674 177.036 176.300 0.104 0.000 1.111 184 D CA 0.363 54.435 54.000 0.119 0.000 0.941 184 D CB 2.013 42.868 40.800 0.093 0.000 1.169 184 D HN 0.786 nan 8.370 nan 0.000 0.441 185 V N 0.729 120.678 119.914 0.058 0.000 2.394 185 V HA 0.513 4.628 4.120 -0.007 0.000 0.282 185 V C -0.609 175.448 176.094 -0.062 0.000 1.031 185 V CA -0.625 61.688 62.300 0.022 0.000 0.881 185 V CB 1.496 33.312 31.823 -0.011 0.000 0.982 185 V HN 0.212 nan 8.190 nan 0.000 0.451 186 V N 7.782 127.614 119.914 -0.137 0.000 2.370 186 V HA 0.592 4.708 4.120 -0.007 0.000 0.283 186 V C -0.422 175.405 176.094 -0.446 0.000 1.023 186 V CA -0.668 61.406 62.300 -0.377 0.000 0.857 186 V CB 1.403 32.785 31.823 -0.734 0.000 0.985 186 V HN 1.014 nan 8.190 nan 0.000 0.443 187 L N 8.193 129.212 121.223 -0.339 0.000 2.260 187 L HA 0.613 4.949 4.340 -0.007 0.000 0.289 187 L C -0.879 175.834 176.870 -0.263 0.000 1.057 187 L CA 0.488 55.190 54.840 -0.230 0.000 0.811 187 L CB 0.537 42.546 42.059 -0.083 0.000 1.184 187 L HN 0.614 nan 8.230 nan 0.000 0.429 188 F N 2.892 122.765 119.950 -0.128 0.000 2.507 188 F HA 0.456 4.979 4.527 -0.007 0.000 0.327 188 F C 0.341 176.245 175.800 0.173 0.000 1.068 188 F CA -0.619 57.335 58.000 -0.075 0.000 0.965 188 F CB 1.123 39.797 39.000 -0.544 0.000 1.192 188 F HN 0.390 nan 8.300 nan 0.000 0.476 189 H N 0.682 120.014 119.070 0.437 0.000 2.562 189 H HA 0.187 4.739 4.556 -0.008 0.000 0.314 189 H C 0.930 176.628 175.328 0.617 0.000 1.079 189 H CA -0.157 56.167 56.048 0.460 0.000 1.349 189 H CB 1.705 31.705 29.762 0.397 0.000 1.432 189 H HN 0.953 nan 8.280 nan 0.000 0.479 190 G N 2.755 111.880 108.800 0.542 0.000 2.440 190 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.218 190 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.218 190 G C 0.493 175.536 174.900 0.237 0.000 1.154 190 G CA 1.169 46.218 45.100 -0.084 0.000 0.767 190 G HN 0.772 nan 8.290 nan 0.000 0.552 191 C N -5.113 114.489 119.300 0.504 0.000 3.292 191 C HA 0.552 5.008 4.460 -0.007 0.000 0.338 191 C C 0.010 175.294 174.990 0.489 0.000 1.323 191 C CA -1.032 58.306 59.018 0.532 0.000 1.232 191 C CB 0.642 28.672 27.740 0.485 0.000 1.517 191 C HN 0.935 nan 8.230 nan 0.000 0.470 192 C N 2.779 122.304 119.300 0.375 0.000 3.547 192 C HA -0.100 4.356 4.460 -0.007 0.000 0.299 192 C C 0.345 175.479 174.990 0.240 0.000 1.148 192 C CA 0.948 60.092 59.018 0.208 0.000 2.364 192 C CB -3.004 24.722 27.740 -0.022 0.000 1.453 192 C HN 1.203 nan 8.230 nan 0.000 0.549 193 H N 2.137 121.365 119.070 0.263 0.000 3.070 193 H HA 0.075 4.626 4.556 -0.008 0.000 0.313 193 H C 0.513 175.952 175.328 0.184 0.000 0.997 193 H CA 1.074 57.272 56.048 0.250 0.000 1.438 193 H CB 0.551 30.382 29.762 0.115 0.000 1.455 193 H HN 0.694 nan 8.280 nan 0.000 0.575 194 N N 7.240 125.773 118.700 -0.278 0.000 2.457 194 N HA 0.223 4.959 4.740 -0.007 0.000 0.250 194 N C -2.493 172.838 175.510 -0.297 0.000 0.982 194 N CA -1.989 50.945 53.050 -0.193 0.000 0.941 194 N CB 1.444 39.904 38.487 -0.044 0.000 1.120 194 N HN 0.354 nan 8.380 nan 0.000 0.505 195 P HA 0.327 nan 4.420 nan 0.000 0.341 195 P C 0.302 177.402 177.300 -0.334 0.000 1.368 195 P CA 1.145 63.999 63.100 -0.409 0.000 0.835 195 P CB 0.209 31.569 31.700 -0.568 0.000 2.010 196 T N -5.455 108.810 114.554 -0.483 0.000 12.127 196 T HA -0.264 4.082 4.350 -0.007 0.000 0.407 196 T C 1.419 176.175 174.700 0.092 0.000 1.530 196 T CA 2.466 64.386 62.100 -0.299 0.000 2.499 196 T CB -2.932 65.657 68.868 -0.465 0.000 2.756 196 T HN 1.036 nan 8.240 nan 0.000 0.804 197 G N 2.156 111.060 108.800 0.173 0.000 2.296 197 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.282 197 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.282 197 G C 0.067 175.121 174.900 0.257 0.000 1.014 197 G CA 0.516 45.752 45.100 0.226 0.000 0.812 197 G HN 1.086 nan 8.290 nan 0.000 0.508 198 I N 0.860 121.601 120.570 0.285 0.000 2.331 198 I HA 0.431 4.596 4.170 -0.007 0.000 0.292 198 I C -0.283 175.999 176.117 0.275 0.000 0.998 198 I CA -0.572 60.873 61.300 0.242 0.000 1.267 198 I CB 1.365 39.489 38.000 0.207 0.000 1.386 198 I HN -0.021 nan 8.210 nan 0.000 0.476 199 D N 7.532 128.060 120.400 0.214 0.000 2.477 199 D HA 0.580 5.216 4.640 -0.007 0.000 0.234 199 D C -2.431 173.890 176.300 0.036 0.000 1.048 199 D CA -1.095 53.041 54.000 0.228 0.000 0.959 199 D CB 2.028 43.023 40.800 0.325 0.000 1.408 199 D HN 0.219 nan 8.370 nan 0.000 0.496 200 P HA 0.212 nan 4.420 nan 0.000 0.287 200 P C -0.119 177.039 177.300 -0.237 0.000 1.270 200 P CA -0.460 62.397 63.100 -0.405 0.000 0.844 200 P CB 0.589 31.775 31.700 -0.856 0.000 1.068 201 T N -0.132 114.315 114.554 -0.178 0.000 2.802 201 T HA -0.006 4.340 4.350 -0.007 0.000 0.305 201 T C 1.225 176.007 174.700 0.137 0.000 1.053 201 T CA -0.454 61.643 62.100 -0.006 0.000 1.058 201 T CB 0.102 68.932 68.868 -0.064 0.000 0.988 201 T HN 0.191 nan 8.240 nan 0.000 0.539 202 L N 0.935 122.293 121.223 0.226 0.000 2.042 202 L HA -0.049 4.287 4.340 -0.007 0.000 0.210 202 L C 2.601 179.605 176.870 0.223 0.000 1.076 202 L CA 1.825 56.844 54.840 0.298 0.000 0.749 202 L CB -1.318 40.848 42.059 0.178 0.000 0.893 202 L HN 0.773 nan 8.230 nan 0.000 0.432 203 E N -0.262 119.998 120.200 0.100 0.000 2.023 203 E HA -0.280 4.066 4.350 -0.007 0.000 0.196 203 E C 2.088 178.713 176.600 0.042 0.000 1.003 203 E CA 1.761 58.196 56.400 0.058 0.000 0.809 203 E CB -0.448 29.256 29.700 0.006 0.000 0.755 203 E HN 0.686 nan 8.360 nan 0.000 0.449 204 Q N -0.692 119.035 119.800 -0.122 0.000 2.308 204 Q HA -0.177 4.159 4.340 -0.007 0.000 0.209 204 Q C 1.985 178.006 176.000 0.034 0.000 0.985 204 Q CA 1.213 56.831 55.803 -0.308 0.000 0.881 204 Q CB -0.258 27.945 28.738 -0.892 0.000 0.917 204 Q HN 0.419 nan 8.270 nan 0.000 0.443 205 W N 0.773 122.134 121.300 0.103 0.000 2.443 205 W HA -0.101 4.553 4.660 -0.009 0.000 0.296 205 W C 2.362 178.971 176.519 0.150 0.000 1.202 205 W CA 0.353 57.823 57.345 0.210 0.000 1.312 205 W CB 0.201 29.785 29.460 0.207 0.000 1.120 205 W HN 0.162 nan 8.180 nan 0.000 0.536 206 Q N -0.356 119.639 119.800 0.325 0.000 2.020 206 Q HA -0.191 4.145 4.340 -0.007 0.000 0.202 206 Q C 2.096 178.133 176.000 0.061 0.000 0.982 206 Q CA 2.525 58.404 55.803 0.127 0.000 0.838 206 Q CB -0.706 28.090 28.738 0.097 0.000 0.899 206 Q HN 0.106 nan 8.270 nan 0.000 0.423 207 T N 1.409 116.041 114.554 0.131 0.000 2.570 207 T HA -0.216 4.129 4.350 -0.007 0.000 0.266 207 T C 1.795 176.552 174.700 0.095 0.000 1.071 207 T CA 1.563 63.740 62.100 0.127 0.000 1.172 207 T CB -0.508 68.515 68.868 0.257 0.000 0.864 207 T HN 0.201 nan 8.240 nan 0.000 0.421 208 L N 0.769 122.128 121.223 0.226 0.000 2.043 208 L HA -0.210 4.126 4.340 -0.007 0.000 0.212 208 L C 3.049 179.885 176.870 -0.057 0.000 1.075 208 L CA 1.433 56.434 54.840 0.267 0.000 0.752 208 L CB -0.875 41.496 42.059 0.520 0.000 0.891 208 L HN 0.282 nan 8.230 nan 0.000 0.432 209 A N 0.406 122.931 122.820 -0.491 0.000 1.883 209 A HA -0.320 3.995 4.320 -0.007 0.000 0.217 209 A C 2.262 179.629 177.584 -0.363 0.000 1.186 209 A CA 2.215 53.647 52.037 -1.008 0.000 0.624 209 A CB -0.646 17.884 19.000 -0.783 0.000 0.822 209 A HN 0.558 nan 8.150 nan 0.000 0.444 210 Q N -0.883 118.781 119.800 -0.226 0.000 2.079 210 Q HA -0.098 4.238 4.340 -0.007 0.000 0.200 210 Q C 1.820 177.674 176.000 -0.243 0.000 0.974 210 Q CA 1.693 57.381 55.803 -0.193 0.000 0.840 210 Q CB -0.513 28.154 28.738 -0.118 0.000 0.898 210 Q HN 0.392 nan 8.270 nan 0.000 0.430 211 L N 1.082 122.169 121.223 -0.226 0.000 1.943 211 L HA -0.212 4.124 4.340 -0.007 0.000 0.215 211 L C 2.561 179.037 176.870 -0.658 0.000 1.074 211 L CA 2.620 57.247 54.840 -0.354 0.000 0.759 211 L CB -1.295 40.615 42.059 -0.248 0.000 0.888 211 L HN 0.582 nan 8.230 nan 0.000 0.433 212 S N -1.732 113.588 115.700 -0.633 0.000 2.441 212 S HA -0.189 4.276 4.470 -0.007 0.000 0.242 212 S C 1.805 176.096 174.600 -0.515 0.000 1.018 212 S CA 1.540 59.347 58.200 -0.655 0.000 0.988 212 S CB -1.242 62.239 63.200 0.468 0.000 0.778 212 S HN 0.289 nan 8.310 nan 0.000 0.498 213 V N 1.476 121.080 119.914 -0.517 0.000 2.346 213 V HA -0.070 4.046 4.120 -0.007 0.000 0.244 213 V C 2.737 178.597 176.094 -0.389 0.000 1.037 213 V CA 1.741 63.719 62.300 -0.536 0.000 1.029 213 V CB -0.991 30.545 31.823 -0.478 0.000 0.663 213 V HN 0.457 nan 8.190 nan 0.000 0.454 214 E N 0.618 120.596 120.200 -0.370 0.000 2.023 214 E HA -0.195 4.151 4.350 -0.007 0.000 0.196 214 E C 2.004 178.403 176.600 -0.336 0.000 1.003 214 E CA 1.186 57.407 56.400 -0.298 0.000 0.809 214 E CB -0.149 29.390 29.700 -0.268 0.000 0.755 214 E HN 0.484 nan 8.360 nan 0.000 0.449 215 K N -0.109 119.967 120.400 -0.540 0.000 2.555 215 K HA -0.006 4.310 4.320 -0.007 0.000 0.193 215 K C 0.938 177.268 176.600 -0.450 0.000 1.032 215 K CA 0.679 56.625 56.287 -0.569 0.000 1.004 215 K CB 0.118 32.077 32.500 -0.902 0.000 0.804 215 K HN 0.312 nan 8.250 nan 0.000 0.496 216 G N 2.042 110.631 108.800 -0.352 0.000 2.321 216 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.287 216 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.287 216 G C -0.157 174.785 174.900 0.071 0.000 1.018 216 G CA 0.118 45.145 45.100 -0.123 0.000 0.855 216 G HN 0.219 nan 8.290 nan 0.000 0.507 217 W N -1.519 119.809 121.300 0.047 0.000 2.183 217 W HA 0.662 5.318 4.660 -0.008 0.000 0.348 217 W C 0.322 176.942 176.519 0.168 0.000 1.257 217 W CA -1.615 55.773 57.345 0.072 0.000 1.324 217 W CB 0.226 29.717 29.460 0.051 0.000 1.144 217 W HN 0.157 nan 8.180 nan 0.000 0.622 218 L N 4.434 125.899 121.223 0.402 0.000 2.276 218 L HA 0.463 4.799 4.340 -0.007 0.000 0.286 218 L C -2.400 174.666 176.870 0.326 0.000 1.024 218 L CA -2.328 52.716 54.840 0.340 0.000 0.826 218 L CB 0.759 42.963 42.059 0.241 0.000 1.211 218 L HN -0.038 nan 8.230 nan 0.000 0.422 219 P HA 0.246 nan 4.420 nan 0.000 0.281 219 P C -1.314 176.116 177.300 0.218 0.000 1.252 219 P CA -0.351 62.952 63.100 0.338 0.000 0.778 219 P CB 1.096 33.016 31.700 0.367 0.000 0.895 220 L N 5.204 126.503 121.223 0.126 0.000 2.342 220 L HA 0.543 4.879 4.340 -0.007 0.000 0.276 220 L C -1.557 175.393 176.870 0.133 0.000 0.997 220 L CA -0.788 54.149 54.840 0.163 0.000 0.838 220 L CB 0.049 42.194 42.059 0.143 0.000 1.224 220 L HN 0.102 nan 8.230 nan 0.000 0.416 221 F N 3.348 123.385 119.950 0.144 0.000 2.411 221 F HA 0.339 4.862 4.527 -0.007 0.000 0.350 221 F C 0.528 176.412 175.800 0.140 0.000 1.114 221 F CA -0.085 57.978 58.000 0.106 0.000 1.135 221 F CB 1.064 40.018 39.000 -0.076 0.000 1.120 221 F HN 0.474 nan 8.300 nan 0.000 0.495 222 D N 4.465 125.091 120.400 0.377 0.000 2.359 222 D HA 0.129 4.765 4.640 -0.007 0.000 0.230 222 D C -1.338 175.167 176.300 0.341 0.000 1.118 222 D CA -0.082 54.095 54.000 0.295 0.000 0.844 222 D CB 0.288 41.224 40.800 0.227 0.000 1.059 222 D HN 0.150 nan 8.370 nan 0.000 0.493 223 F N 3.396 123.408 119.950 0.104 0.000 2.451 223 F HA 0.474 4.996 4.527 -0.008 0.000 0.367 223 F C 0.229 175.975 175.800 -0.089 0.000 1.100 223 F CA -1.434 56.589 58.000 0.038 0.000 1.171 223 F CB 0.859 39.832 39.000 -0.045 0.000 1.405 223 F HN 0.445 nan 8.300 nan 0.000 0.482 224 A N 3.678 126.538 122.820 0.066 0.000 2.470 224 A HA 0.255 4.571 4.320 -0.007 0.000 0.251 224 A C -0.529 176.679 177.584 -0.627 0.000 1.245 224 A CA 0.150 51.957 52.037 -0.384 0.000 0.932 224 A CB -0.282 18.335 19.000 -0.638 0.000 1.037 224 A HN 0.513 nan 8.150 nan 0.000 0.522 225 Y N -0.338 119.978 120.300 0.026 0.000 2.712 225 Y HA 0.279 4.825 4.550 -0.008 0.000 0.250 225 Y C 0.479 176.490 175.900 0.185 0.000 1.101 225 Y CA -0.777 57.374 58.100 0.085 0.000 1.118 225 Y CB -0.031 38.452 38.460 0.037 0.000 1.203 225 Y HN 0.398 nan 8.280 nan 0.000 0.587 226 Q N 0.962 120.735 119.800 -0.044 0.000 2.247 226 Q HA 0.332 4.668 4.340 -0.007 0.000 0.288 226 Q C 1.218 177.258 176.000 0.068 0.000 1.079 226 Q CA 1.695 57.409 55.803 -0.149 0.000 0.932 226 Q CB 0.219 28.635 28.738 -0.536 0.000 1.133 226 Q HN 0.799 nan 8.270 nan 0.000 0.377 227 G N 3.286 112.123 108.800 0.063 0.000 2.213 227 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.226 227 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.226 227 G C 0.135 174.937 174.900 -0.163 0.000 0.992 227 G CA 0.062 45.105 45.100 -0.095 0.000 0.632 227 G HN 0.652 nan 8.290 nan 0.000 0.511 228 F N 1.807 121.779 119.950 0.036 0.000 2.765 228 F HA 0.662 5.186 4.527 -0.005 0.000 0.302 228 F C 1.441 177.258 175.800 0.029 0.000 1.111 228 F CA 0.704 58.719 58.000 0.025 0.000 1.359 228 F CB 0.887 39.925 39.000 0.063 0.000 1.097 228 F HN 0.437 nan 8.300 nan 0.000 0.577 229 A N -0.419 122.526 122.820 0.208 0.000 2.357 229 A HA 0.723 5.039 4.320 -0.007 0.000 0.295 229 A C 0.688 178.341 177.584 0.114 0.000 1.121 229 A CA -0.461 51.672 52.037 0.161 0.000 0.742 229 A CB 0.901 20.022 19.000 0.200 0.000 1.181 229 A HN 0.335 nan 8.150 nan 0.000 0.454 230 R N 0.784 121.327 120.500 0.071 0.000 1.195 230 R HA -0.242 4.094 4.340 -0.007 0.000 0.014 230 R C 0.913 177.213 176.300 -0.001 0.000 0.961 230 R CA 2.365 58.491 56.100 0.044 0.000 1.984 230 R CB -1.420 28.924 30.300 0.073 0.000 0.125 230 R HN 1.976 nan 8.270 nan 0.000 0.732 234 E N 0.319 120.512 120.200 -0.012 0.000 2.511 234 E HA -0.010 4.336 4.350 -0.007 0.000 0.196 234 E C 1.144 177.756 176.600 0.020 0.000 1.066 234 E CA 0.540 56.941 56.400 0.003 0.000 0.871 234 E CB 0.269 29.967 29.700 -0.004 0.000 0.863 234 E HN 0.428 nan 8.360 nan 0.000 0.520 235 E N -0.634 119.584 120.200 0.029 0.000 2.472 235 E HA -0.003 4.343 4.350 -0.007 0.000 0.196 235 E C 0.459 177.113 176.600 0.089 0.000 1.033 235 E CA 0.129 56.559 56.400 0.050 0.000 0.886 235 E CB 0.449 30.175 29.700 0.043 0.000 0.944 235 E HN 0.108 nan 8.360 nan 0.000 0.492 236 D N -0.281 120.189 120.400 0.118 0.000 2.338 236 D HA 0.075 4.711 4.640 -0.007 0.000 0.208 236 D C 1.216 177.679 176.300 0.272 0.000 0.997 236 D CA 0.379 54.511 54.000 0.220 0.000 0.880 236 D CB 0.343 41.291 40.800 0.248 0.000 0.980 236 D HN 0.101 nan 8.370 nan 0.000 0.509 237 A N 0.394 123.341 122.820 0.212 0.000 2.278 237 A HA 0.033 4.348 4.320 -0.007 0.000 0.212 237 A C 1.744 179.252 177.584 -0.127 0.000 1.213 237 A CA 0.191 52.300 52.037 0.119 0.000 0.840 237 A CB -0.299 18.774 19.000 0.123 0.000 0.866 237 A HN 0.068 nan 8.150 nan 0.000 0.489 238 E N -0.026 120.111 120.200 -0.105 0.000 2.051 238 E HA -0.147 4.198 4.350 -0.007 0.000 0.192 238 E C 2.130 178.555 176.600 -0.291 0.000 0.991 238 E CA 1.098 57.426 56.400 -0.121 0.000 0.799 238 E CB -0.200 29.490 29.700 -0.017 0.000 0.748 238 E HN 0.603 nan 8.360 nan 0.000 0.449 239 G N 1.425 109.827 108.800 -0.663 0.000 2.414 239 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.215 239 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.215 239 G C 1.533 175.908 174.900 -0.876 0.000 1.188 239 G CA 0.436 44.737 45.100 -1.331 0.000 0.783 239 G HN 0.256 nan 8.290 nan 0.000 0.537 240 L N 0.068 120.623 121.223 -1.114 0.000 2.081 240 L HA -0.071 4.265 4.340 -0.007 0.000 0.212 240 L C 2.983 179.615 176.870 -0.397 0.000 1.080 240 L CA 1.330 55.470 54.840 -1.167 0.000 0.754 240 L CB -0.146 41.136 42.059 -1.294 0.000 0.893 240 L HN 0.204 nan 8.230 nan 0.000 0.433 241 R N -0.802 119.557 120.500 -0.235 0.000 2.193 241 R HA 0.002 4.338 4.340 -0.007 0.000 0.213 241 R C 2.182 178.493 176.300 0.018 0.000 1.055 241 R CA 0.796 56.879 56.100 -0.027 0.000 0.995 241 R CB -0.154 30.148 30.300 0.002 0.000 0.893 241 R HN 0.424 nan 8.270 nan 0.000 0.459 242 A N 0.142 122.973 122.820 0.018 0.000 2.014 242 A HA -0.071 4.245 4.320 -0.007 0.000 0.218 242 A C 1.557 179.202 177.584 0.102 0.000 1.163 242 A CA 0.895 52.976 52.037 0.075 0.000 0.652 242 A CB -0.252 18.809 19.000 0.102 0.000 0.808 242 A HN 0.151 nan 8.150 nan 0.000 0.449 243 F N 0.003 119.939 119.950 -0.023 0.000 2.187 243 F HA 0.079 4.601 4.527 -0.008 0.000 0.295 243 F C 2.756 178.567 175.800 0.019 0.000 1.091 243 F CA 0.719 58.723 58.000 0.007 0.000 1.308 243 F CB -0.622 38.342 39.000 -0.059 0.000 1.030 243 F HN 0.235 nan 8.300 nan 0.000 0.487 244 A N 0.150 123.072 122.820 0.169 0.000 1.917 244 A HA -0.172 4.144 4.320 -0.007 0.000 0.219 244 A C 2.405 180.010 177.584 0.036 0.000 1.182 244 A CA 2.023 54.095 52.037 0.058 0.000 0.633 244 A CB -1.355 17.644 19.000 -0.001 0.000 0.819 244 A HN 0.315 nan 8.150 nan 0.000 0.448 245 A N -0.880 121.968 122.820 0.046 0.000 1.933 245 A HA -0.085 4.231 4.320 -0.007 0.000 0.218 245 A C 2.264 179.871 177.584 0.038 0.000 1.175 245 A CA 1.836 53.888 52.037 0.024 0.000 0.628 245 A CB -0.425 18.588 19.000 0.020 0.000 0.814 245 A HN 0.538 nan 8.150 nan 0.000 0.444 246 M N -1.173 118.477 119.600 0.083 0.000 2.257 246 M HA 0.082 4.558 4.480 -0.007 0.000 0.260 246 M C 0.708 177.077 176.300 0.114 0.000 1.102 246 M CA 0.553 55.896 55.300 0.072 0.000 1.169 246 M CB -1.083 31.550 32.600 0.054 0.000 1.323 246 M HN 0.382 nan 8.290 nan 0.000 0.447 247 H N 0.880 119.961 119.070 0.019 0.000 2.745 247 H HA 0.107 4.659 4.556 -0.007 0.000 0.373 247 H C 0.957 176.305 175.328 0.034 0.000 1.226 247 H CA 0.593 56.672 56.048 0.052 0.000 1.435 247 H CB 0.671 30.517 29.762 0.140 0.000 1.461 247 H HN 0.055 nan 8.280 nan 0.000 0.616 248 K N 0.270 120.784 120.400 0.190 0.000 2.348 248 K HA 0.105 4.420 4.320 -0.007 0.000 0.194 248 K C -0.393 176.278 176.600 0.120 0.000 1.052 248 K CA 0.558 56.907 56.287 0.104 0.000 1.004 248 K CB 0.659 33.200 32.500 0.068 0.000 0.873 248 K HN 0.671 nan 8.250 nan 0.000 0.523 249 E N 1.011 121.323 120.200 0.187 0.000 2.356 249 E HA 0.502 4.847 4.350 -0.007 0.000 0.275 249 E C -0.914 175.816 176.600 0.216 0.000 0.904 249 E CA -0.719 55.788 56.400 0.178 0.000 0.757 249 E CB 2.392 32.203 29.700 0.184 0.000 1.232 249 E HN -0.005 nan 8.360 nan 0.000 0.442 250 L N -1.681 119.654 121.223 0.185 0.000 2.892 250 L HA 0.703 5.038 4.340 -0.007 0.000 0.269 250 L C -1.650 175.346 176.870 0.209 0.000 1.058 250 L CA -1.122 53.844 54.840 0.209 0.000 0.923 250 L CB 1.646 43.828 42.059 0.204 0.000 1.518 250 L HN 0.573 nan 8.230 nan 0.000 0.402 251 I N 1.658 122.371 120.570 0.237 0.000 2.500 251 I HA 0.505 4.671 4.170 -0.007 0.000 0.286 251 I C -1.077 175.192 176.117 0.253 0.000 1.063 251 I CA -0.806 60.629 61.300 0.225 0.000 1.062 251 I CB 2.203 40.338 38.000 0.226 0.000 1.223 251 I HN 0.355 nan 8.210 nan 0.000 0.435 252 V N 4.749 124.799 119.914 0.226 0.000 2.417 252 V HA 0.655 4.770 4.120 -0.007 0.000 0.291 252 V C 0.330 176.529 176.094 0.175 0.000 1.024 252 V CA -0.603 61.826 62.300 0.216 0.000 0.861 252 V CB 1.608 33.518 31.823 0.145 0.000 0.985 252 V HN 0.802 nan 8.190 nan 0.000 0.436 253 A N 3.398 126.337 122.820 0.197 0.000 2.394 253 A HA 0.684 5.000 4.320 -0.007 0.000 0.333 253 A C 0.180 177.829 177.584 0.108 0.000 1.397 253 A CA -0.234 51.897 52.037 0.156 0.000 0.884 253 A CB 0.527 19.645 19.000 0.196 0.000 1.147 253 A HN 0.664 nan 8.150 nan 0.000 0.505 254 S N 0.706 116.414 115.700 0.013 0.000 2.610 254 S HA 0.677 5.143 4.470 -0.007 0.000 0.273 254 S C 0.274 174.736 174.600 -0.231 0.000 1.274 254 S CA -0.223 57.890 58.200 -0.145 0.000 1.023 254 S CB 1.124 64.143 63.200 -0.301 0.000 0.962 254 S HN 0.852 nan 8.310 nan 0.000 0.523 255 S N 1.224 116.706 115.700 -0.363 0.000 2.548 255 S HA 0.566 5.032 4.470 -0.007 0.000 0.276 255 S C -1.649 172.736 174.600 -0.359 0.000 1.129 255 S CA -0.516 57.495 58.200 -0.316 0.000 0.931 255 S CB 0.533 63.575 63.200 -0.262 0.000 1.068 255 S HN 0.641 nan 8.310 nan 0.000 0.480 256 Y N 2.304 122.530 120.300 -0.123 0.000 2.713 256 Y HA 0.354 4.900 4.550 -0.008 0.000 0.269 256 Y C 1.643 177.483 175.900 -0.099 0.000 1.106 256 Y CA -0.388 57.658 58.100 -0.090 0.000 1.174 256 Y CB 0.506 38.808 38.460 -0.264 0.000 1.186 256 Y HN 0.573 nan 8.280 nan 0.000 0.555 257 S N -0.390 115.272 115.700 -0.063 0.000 2.458 257 S HA -0.029 4.437 4.470 -0.007 0.000 0.223 257 S C 1.702 175.938 174.600 -0.605 0.000 1.019 257 S CA 0.908 58.943 58.200 -0.276 0.000 0.937 257 S CB 0.262 63.339 63.200 -0.204 0.000 0.788 257 S HN 0.357 nan 8.310 nan 0.000 0.511 258 K N 1.956 122.187 120.400 -0.281 0.000 2.225 258 K HA 0.160 4.476 4.320 -0.007 0.000 0.204 258 K C 1.654 178.415 176.600 0.269 0.000 1.047 258 K CA 0.850 57.048 56.287 -0.149 0.000 0.970 258 K CB -0.258 32.093 32.500 -0.249 0.000 0.939 258 K HN 0.459 nan 8.250 nan 0.000 0.472 259 N N -0.326 118.662 118.700 0.481 0.000 2.520 259 N HA -0.124 4.612 4.740 -0.007 0.000 0.185 259 N C 0.527 176.229 175.510 0.320 0.000 1.068 259 N CA 0.819 54.161 53.050 0.487 0.000 0.911 259 N CB 0.034 38.812 38.487 0.486 0.000 0.961 259 N HN 0.048 nan 8.380 nan 0.000 0.446 260 F N -0.282 119.760 119.950 0.152 0.000 2.724 260 F HA 0.398 4.922 4.527 -0.005 0.000 0.310 260 F C 1.408 177.171 175.800 -0.063 0.000 1.107 260 F CA -0.245 57.769 58.000 0.024 0.000 1.218 260 F CB 0.874 39.774 39.000 -0.167 0.000 1.042 260 F HN 0.074 nan 8.300 nan 0.000 0.540 261 G N 1.133 109.930 108.800 -0.006 0.000 2.361 261 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.294 261 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.294 261 G C 0.646 175.433 174.900 -0.188 0.000 1.004 261 G CA 0.313 45.324 45.100 -0.147 0.000 0.870 261 G HN 0.229 nan 8.290 nan 0.000 0.510 262 L N -0.240 120.836 121.223 -0.245 0.000 2.728 262 L HA 0.330 4.666 4.340 -0.007 0.000 0.235 262 L C 2.062 178.868 176.870 -0.107 0.000 1.197 262 L CA -0.726 54.050 54.840 -0.106 0.000 0.992 262 L CB -1.511 40.519 42.059 -0.049 0.000 1.263 262 L HN 0.417 nan 8.230 nan 0.000 0.484 263 Y N 0.673 121.003 120.300 0.049 0.000 2.144 263 Y HA -0.358 4.188 4.550 -0.008 0.000 0.277 263 Y C 2.030 177.932 175.900 0.003 0.000 1.229 263 Y CA 1.876 59.986 58.100 0.017 0.000 1.144 263 Y CB -0.845 37.626 38.460 0.019 0.000 0.953 263 Y HN 0.562 nan 8.280 nan 0.000 0.515 264 N N -1.180 117.612 118.700 0.154 0.000 2.214 264 N HA -0.005 4.731 4.740 -0.007 0.000 0.214 264 N C 0.647 176.172 175.510 0.025 0.000 1.132 264 N CA 0.313 53.409 53.050 0.076 0.000 0.856 264 N CB -0.045 38.479 38.487 0.063 0.000 1.020 264 N HN 0.276 nan 8.380 nan 0.000 0.509 265 E N 0.889 121.099 120.200 0.017 0.000 2.452 265 E HA 0.122 4.468 4.350 -0.007 0.000 0.197 265 E C -0.347 176.233 176.600 -0.033 0.000 1.022 265 E CA -0.077 56.320 56.400 -0.005 0.000 0.890 265 E CB 0.282 29.999 29.700 0.029 0.000 0.918 265 E HN 0.228 nan 8.360 nan 0.000 0.496 266 R N 0.137 120.618 120.500 -0.032 0.000 2.496 266 R HA -0.106 4.230 4.340 -0.007 0.000 0.326 266 R C -0.865 175.389 176.300 -0.077 0.000 1.032 266 R CA 0.252 56.319 56.100 -0.054 0.000 0.827 266 R CB -2.415 27.841 30.300 -0.073 0.000 2.368 266 R HN -0.088 nan 8.270 nan 0.000 0.490 267 V N 0.513 120.401 119.914 -0.043 0.000 2.588 267 V HA 0.951 5.067 4.120 -0.007 0.000 0.304 267 V C 0.870 177.031 176.094 0.112 0.000 1.042 267 V CA -0.103 62.195 62.300 -0.002 0.000 0.877 267 V CB 2.384 34.213 31.823 0.011 0.000 0.996 267 V HN 0.864 nan 8.190 nan 0.000 0.425 268 G N 2.123 111.024 108.800 0.168 0.000 2.495 268 G HA2 0.894 4.849 3.960 -0.007 0.000 0.294 268 G HA3 0.894 4.849 3.960 -0.007 0.000 0.294 268 G C -1.460 173.589 174.900 0.248 0.000 1.397 268 G CA -0.001 45.178 45.100 0.131 0.000 0.790 268 G HN 1.263 nan 8.290 nan 0.000 0.486 269 A N -1.594 121.306 122.820 0.133 0.000 2.566 269 A HA 0.730 5.046 4.320 -0.007 0.000 0.292 269 A C -1.150 176.504 177.584 0.116 0.000 1.112 269 A CA -0.355 51.800 52.037 0.197 0.000 0.707 269 A CB 1.635 20.757 19.000 0.204 0.000 1.302 269 A HN 1.873 nan 8.150 nan 0.000 0.409 270 C N 1.684 121.077 119.300 0.155 0.000 2.335 270 C HA 0.709 5.165 4.460 -0.007 0.000 0.318 270 C C 0.030 175.104 174.990 0.140 0.000 1.150 270 C CA -0.078 59.028 59.018 0.148 0.000 1.466 270 C CB -0.808 27.032 27.740 0.167 0.000 2.024 270 C HN 0.777 nan 8.230 nan 0.000 0.429 271 T N 6.035 120.658 114.554 0.116 0.000 2.771 271 T HA 0.394 4.739 4.350 -0.007 0.000 0.291 271 T C -0.406 174.373 174.700 0.131 0.000 0.954 271 T CA -0.023 62.146 62.100 0.115 0.000 1.045 271 T CB 0.989 69.936 68.868 0.132 0.000 0.917 271 T HN 0.649 nan 8.240 nan 0.000 0.484 272 L N 5.283 126.557 121.223 0.084 0.000 2.295 272 L HA 0.641 4.977 4.340 -0.007 0.000 0.281 272 L C -0.321 176.584 176.870 0.057 0.000 1.018 272 L CA -0.715 54.166 54.840 0.069 0.000 0.841 272 L CB 0.776 42.864 42.059 0.048 0.000 1.218 272 L HN 0.475 nan 8.230 nan 0.000 0.424 273 V N 4.677 124.639 119.914 0.080 0.000 2.472 273 V HA 0.956 5.072 4.120 -0.007 0.000 0.290 273 V C -0.194 175.935 176.094 0.057 0.000 1.037 273 V CA 0.238 62.553 62.300 0.024 0.000 0.908 273 V CB 1.413 33.201 31.823 -0.059 0.000 0.985 273 V HN 0.846 nan 8.190 nan 0.000 0.454 274 A N 4.620 127.462 122.820 0.037 0.000 2.485 274 A HA 0.908 5.224 4.320 -0.007 0.000 0.292 274 A C 1.051 178.657 177.584 0.036 0.000 1.147 274 A CA -0.225 51.850 52.037 0.063 0.000 0.750 274 A CB 1.338 20.385 19.000 0.079 0.000 1.331 274 A HN 1.959 nan 8.150 nan 0.000 0.419 275 A N -0.250 122.599 122.820 0.047 0.000 1.978 275 A HA 0.229 4.545 4.320 -0.007 0.000 0.220 275 A C 0.598 178.192 177.584 0.016 0.000 1.170 275 A CA 2.460 54.516 52.037 0.031 0.000 0.636 275 A CB -0.742 18.280 19.000 0.037 0.000 0.810 275 A HN 1.214 nan 8.150 nan 0.000 0.448 276 D N -4.990 115.423 120.400 0.021 0.000 2.671 276 D HA 0.373 5.009 4.640 -0.007 0.000 0.273 276 D C 0.594 176.904 176.300 0.017 0.000 1.264 276 D CA 0.085 54.092 54.000 0.012 0.000 0.788 276 D CB 0.104 40.913 40.800 0.014 0.000 1.324 276 D HN -0.100 nan 8.370 nan 0.000 0.424 277 S N -0.088 115.617 115.700 0.010 0.000 2.414 277 S HA -0.317 4.148 4.470 -0.007 0.000 0.225 277 S C 1.524 176.143 174.600 0.030 0.000 1.041 277 S CA 1.453 59.660 58.200 0.012 0.000 1.114 277 S CB -0.756 62.450 63.200 0.009 0.000 1.064 277 S HN 0.733 nan 8.310 nan 0.000 0.420 278 E N 1.074 121.294 120.200 0.033 0.000 2.187 278 E HA -0.209 4.137 4.350 -0.007 0.000 0.199 278 E C 1.919 178.554 176.600 0.058 0.000 1.004 278 E CA 1.776 58.202 56.400 0.043 0.000 0.813 278 E CB -0.368 29.354 29.700 0.036 0.000 0.736 278 E HN 0.595 nan 8.360 nan 0.000 0.468 279 T N 0.673 115.262 114.554 0.058 0.000 2.668 279 T HA -0.119 4.227 4.350 -0.007 0.000 0.258 279 T C 1.914 176.674 174.700 0.099 0.000 1.051 279 T CA 1.320 63.465 62.100 0.076 0.000 1.155 279 T CB -0.647 68.263 68.868 0.070 0.000 0.864 279 T HN 0.136 nan 8.240 nan 0.000 0.413 280 V N 2.098 122.063 119.914 0.086 0.000 2.453 280 V HA -0.236 3.880 4.120 -0.007 0.000 0.252 280 V C 2.074 178.252 176.094 0.140 0.000 1.068 280 V CA 2.103 64.463 62.300 0.101 0.000 1.070 280 V CB -0.650 31.201 31.823 0.047 0.000 0.664 280 V HN 0.386 nan 8.190 nan 0.000 0.461 281 D N -0.170 120.297 120.400 0.111 0.000 2.095 281 D HA -0.184 4.451 4.640 -0.007 0.000 0.192 281 D C 2.364 178.765 176.300 0.168 0.000 0.990 281 D CA 1.854 55.938 54.000 0.140 0.000 0.836 281 D CB -0.329 40.526 40.800 0.091 0.000 0.979 281 D HN 0.407 nan 8.370 nan 0.000 0.447 282 R N 0.312 120.887 120.500 0.124 0.000 2.113 282 R HA -0.185 4.151 4.340 -0.007 0.000 0.244 282 R C 2.256 178.643 176.300 0.145 0.000 1.142 282 R CA 1.637 57.805 56.100 0.113 0.000 0.953 282 R CB -0.313 30.043 30.300 0.093 0.000 0.860 282 R HN 0.137 nan 8.270 nan 0.000 0.438 283 A N 0.253 123.184 122.820 0.184 0.000 1.877 283 A HA -0.197 4.119 4.320 -0.007 0.000 0.216 283 A C 1.964 179.675 177.584 0.211 0.000 1.186 283 A CA 1.192 53.383 52.037 0.258 0.000 0.620 283 A CB -0.731 18.444 19.000 0.292 0.000 0.822 283 A HN 0.393 nan 8.150 nan 0.000 0.443 284 F N 2.159 122.126 119.950 0.028 0.000 2.202 284 F HA -0.219 4.304 4.527 -0.007 0.000 0.301 284 F C 2.739 178.548 175.800 0.014 0.000 1.082 284 F CA 1.734 59.716 58.000 -0.029 0.000 1.313 284 F CB -0.351 38.637 39.000 -0.019 0.000 1.024 284 F HN 0.336 nan 8.300 nan 0.000 0.495 285 S N -0.884 114.796 115.700 -0.034 0.000 2.442 285 S HA -0.199 4.267 4.470 -0.007 0.000 0.236 285 S C 1.872 176.412 174.600 -0.100 0.000 1.007 285 S CA 0.930 59.074 58.200 -0.094 0.000 0.965 285 S CB -0.437 62.770 63.200 0.012 0.000 0.773 285 S HN 0.457 nan 8.310 nan 0.000 0.504 286 Q N 0.786 120.583 119.800 -0.004 0.000 2.096 286 Q HA 0.161 4.497 4.340 -0.007 0.000 0.197 286 Q C 2.152 178.188 176.000 0.059 0.000 0.964 286 Q CA 1.297 57.150 55.803 0.083 0.000 0.838 286 Q CB -0.528 28.349 28.738 0.233 0.000 0.906 286 Q HN 0.724 nan 8.270 nan 0.000 0.444 287 M N 0.684 120.260 119.600 -0.039 0.000 2.149 287 M HA -0.217 4.258 4.480 -0.007 0.000 0.261 287 M C 1.818 177.951 176.300 -0.278 0.000 1.064 287 M CA 1.555 56.743 55.300 -0.187 0.000 1.102 287 M CB 0.070 32.377 32.600 -0.489 0.000 1.369 287 M HN -0.006 nan 8.290 nan 0.000 0.408 288 K N 0.089 120.213 120.400 -0.459 0.000 2.009 288 K HA -0.152 4.164 4.320 -0.007 0.000 0.210 288 K C 2.025 178.503 176.600 -0.202 0.000 1.049 288 K CA 1.623 57.694 56.287 -0.360 0.000 0.929 288 K CB -0.447 31.834 32.500 -0.365 0.000 0.714 288 K HN 0.480 nan 8.250 nan 0.000 0.440 289 A N 1.525 124.260 122.820 -0.143 0.000 1.940 289 A HA -0.169 4.146 4.320 -0.007 0.000 0.219 289 A C 2.350 179.884 177.584 -0.084 0.000 1.176 289 A CA 1.988 53.970 52.037 -0.093 0.000 0.631 289 A CB -0.627 18.342 19.000 -0.052 0.000 0.814 289 A HN 0.384 nan 8.150 nan 0.000 0.446 290 A N -0.300 122.487 122.820 -0.056 0.000 1.933 290 A HA -0.059 4.257 4.320 -0.007 0.000 0.218 290 A C 2.089 179.604 177.584 -0.115 0.000 1.175 290 A CA 1.542 53.560 52.037 -0.032 0.000 0.628 290 A CB -0.515 18.526 19.000 0.069 0.000 0.814 290 A HN 0.517 nan 8.150 nan 0.000 0.444 291 I N -1.306 119.147 120.570 -0.195 0.000 2.333 291 I HA -0.145 4.020 4.170 -0.007 0.000 0.246 291 I C 2.498 178.351 176.117 -0.440 0.000 1.106 291 I CA 1.266 62.321 61.300 -0.409 0.000 1.411 291 I CB -0.169 37.606 38.000 -0.375 0.000 1.082 291 I HN 0.250 nan 8.210 nan 0.000 0.420 292 R N 1.952 122.292 120.500 -0.266 0.000 2.211 292 R HA -0.112 4.223 4.340 -0.007 0.000 0.240 292 R C 1.553 177.752 176.300 -0.169 0.000 1.144 292 R CA 1.663 57.641 56.100 -0.203 0.000 0.992 292 R CB -0.346 29.870 30.300 -0.140 0.000 0.869 292 R HN 0.360 nan 8.270 nan 0.000 0.462 293 A N -1.492 121.233 122.820 -0.157 0.000 2.465 293 A HA 0.223 4.539 4.320 -0.007 0.000 0.255 293 A C 1.121 178.650 177.584 -0.093 0.000 1.274 293 A CA -0.064 51.914 52.037 -0.098 0.000 0.920 293 A CB -0.364 18.597 19.000 -0.065 0.000 1.033 293 A HN 0.536 nan 8.150 nan 0.000 0.516 294 N N -1.341 117.259 118.700 -0.167 0.000 2.830 294 N HA 0.096 4.832 4.740 -0.007 0.000 0.232 294 N C 1.121 176.605 175.510 -0.043 0.000 1.062 294 N CA 0.689 53.670 53.050 -0.115 0.000 1.204 294 N CB 0.188 38.581 38.487 -0.157 0.000 1.589 294 N HN 0.370 nan 8.380 nan 0.000 0.604 295 Y N -1.216 119.086 120.300 0.004 0.000 2.481 295 Y HA 0.586 5.132 4.550 -0.007 0.000 0.247 295 Y C 1.137 177.037 175.900 -0.001 0.000 1.151 295 Y CA 0.006 58.109 58.100 0.005 0.000 1.238 295 Y CB 0.146 38.612 38.460 0.010 0.000 1.179 295 Y HN 0.152 nan 8.280 nan 0.000 0.524 296 S N 0.589 116.216 115.700 -0.122 0.000 1.411 296 S HA -0.286 4.180 4.470 -0.007 0.000 0.245 296 S C -0.195 174.389 174.600 -0.026 0.000 0.674 296 S CA 1.795 59.946 58.200 -0.082 0.000 1.197 296 S CB -1.742 61.438 63.200 -0.033 0.000 1.384 296 S HN 0.962 nan 8.310 nan 0.000 0.504 297 N N 0.776 119.606 118.700 0.217 0.000 2.823 297 N HA 0.688 5.423 4.740 -0.007 0.000 0.251 297 N C -3.433 172.285 175.510 0.347 0.000 1.392 297 N CA -1.266 51.928 53.050 0.239 0.000 0.864 297 N CB 1.163 39.724 38.487 0.124 0.000 1.481 297 N HN 0.282 nan 8.380 nan 0.000 0.508 298 P HA 0.446 nan 4.420 nan 0.000 0.281 298 P C -2.761 174.505 177.300 -0.057 0.000 1.264 298 P CA -1.626 61.459 63.100 -0.025 0.000 0.824 298 P CB -0.047 31.607 31.700 -0.076 0.000 1.092 299 P HA 0.121 nan 4.420 nan 0.000 0.271 299 P C 0.495 177.738 177.300 -0.095 0.000 1.233 299 P CA 0.076 63.127 63.100 -0.082 0.000 0.764 299 P CB 0.274 31.915 31.700 -0.099 0.000 0.825 300 A N 3.431 126.218 122.820 -0.055 0.000 1.898 300 A HA -0.231 4.085 4.320 -0.007 0.000 0.216 300 A C 2.007 179.541 177.584 -0.084 0.000 1.181 300 A CA 1.675 53.666 52.037 -0.077 0.000 0.620 300 A CB -1.651 17.323 19.000 -0.045 0.000 0.819 300 A HN 0.635 nan 8.150 nan 0.000 0.442 301 H N -0.529 118.479 119.070 -0.103 0.000 2.517 301 H HA -0.168 4.384 4.556 -0.007 0.000 0.292 301 H C 2.286 177.540 175.328 -0.124 0.000 1.062 301 H CA 2.795 58.786 56.048 -0.094 0.000 1.117 301 H CB -0.791 28.927 29.762 -0.072 0.000 1.415 301 H HN 0.349 nan 8.280 nan 0.000 0.631 302 G N -0.759 108.064 108.800 0.039 0.000 2.562 302 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.223 302 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.223 302 G C 1.675 176.433 174.900 -0.237 0.000 1.102 302 G CA 1.412 46.465 45.100 -0.079 0.000 0.742 302 G HN 0.669 nan 8.290 nan 0.000 0.587 303 A N -0.416 122.227 122.820 -0.295 0.000 1.984 303 A HA 0.331 4.647 4.320 -0.007 0.000 0.214 303 A C 2.558 179.982 177.584 -0.267 0.000 1.173 303 A CA 1.622 53.422 52.037 -0.395 0.000 0.673 303 A CB -0.379 18.178 19.000 -0.738 0.000 0.830 303 A HN 0.288 nan 8.150 nan 0.000 0.453 304 S N -0.257 115.292 115.700 -0.252 0.000 2.368 304 S HA -0.137 4.329 4.470 -0.007 0.000 0.225 304 S C 1.948 176.420 174.600 -0.214 0.000 1.030 304 S CA 1.593 59.676 58.200 -0.194 0.000 0.999 304 S CB -0.351 62.729 63.200 -0.199 0.000 0.844 304 S HN 0.321 nan 8.310 nan 0.000 0.459 305 V N 1.087 120.829 119.914 -0.287 0.000 2.287 305 V HA -0.143 3.973 4.120 -0.007 0.000 0.248 305 V C 2.306 178.235 176.094 -0.275 0.000 1.053 305 V CA 1.709 63.858 62.300 -0.251 0.000 1.027 305 V CB -0.685 31.001 31.823 -0.229 0.000 0.646 305 V HN 0.357 nan 8.190 nan 0.000 0.447 306 V N 0.043 119.705 119.914 -0.419 0.000 2.358 306 V HA -0.204 3.911 4.120 -0.007 0.000 0.246 306 V C 2.665 178.472 176.094 -0.478 0.000 1.047 306 V CA 1.834 63.698 62.300 -0.727 0.000 1.035 306 V CB -0.974 30.106 31.823 -1.239 0.000 0.658 306 V HN 0.556 nan 8.190 nan 0.000 0.452 307 A N -0.443 122.218 122.820 -0.265 0.000 1.877 307 A HA -0.234 4.082 4.320 -0.007 0.000 0.216 307 A C 2.396 179.876 177.584 -0.174 0.000 1.186 307 A CA 2.548 54.485 52.037 -0.167 0.000 0.620 307 A CB -1.025 17.948 19.000 -0.044 0.000 0.822 307 A HN 0.478 nan 8.150 nan 0.000 0.443 308 T N 0.561 115.008 114.554 -0.179 0.000 2.607 308 T HA -0.172 4.173 4.350 -0.007 0.000 0.267 308 T C 1.806 176.389 174.700 -0.195 0.000 1.049 308 T CA 1.761 63.737 62.100 -0.207 0.000 1.162 308 T CB -0.486 68.255 68.868 -0.211 0.000 0.863 308 T HN 0.421 nan 8.240 nan 0.000 0.424 309 I N 0.624 121.093 120.570 -0.168 0.000 2.264 309 I HA -0.150 4.016 4.170 -0.007 0.000 0.248 309 I C 2.195 178.250 176.117 -0.103 0.000 1.111 309 I CA 1.353 62.583 61.300 -0.116 0.000 1.382 309 I CB -0.413 37.533 38.000 -0.089 0.000 1.060 309 I HN 0.231 nan 8.210 nan 0.000 0.418 310 L N -0.676 120.454 121.223 -0.155 0.000 2.341 310 L HA -0.053 4.283 4.340 -0.007 0.000 0.214 310 L C 2.459 179.280 176.870 -0.082 0.000 1.115 310 L CA 0.526 55.297 54.840 -0.116 0.000 0.820 310 L CB -0.239 41.703 42.059 -0.196 0.000 0.944 310 L HN 0.100 nan 8.230 nan 0.000 0.452 311 S N -0.755 114.882 115.700 -0.106 0.000 2.446 311 S HA -0.017 4.449 4.470 -0.007 0.000 0.225 311 S C 0.923 175.475 174.600 -0.081 0.000 1.016 311 S CA 0.236 58.383 58.200 -0.089 0.000 0.943 311 S CB -0.111 63.026 63.200 -0.106 0.000 0.786 311 S HN 0.378 nan 8.310 nan 0.000 0.508 312 N N 1.170 119.815 118.700 -0.092 0.000 2.444 312 N HA 0.080 4.816 4.740 -0.007 0.000 0.262 312 N C -0.795 174.690 175.510 -0.042 0.000 0.974 312 N CA -0.074 52.926 53.050 -0.084 0.000 0.933 312 N CB 1.346 39.751 38.487 -0.137 0.000 1.137 312 N HN 0.035 nan 8.380 nan 0.000 0.498 313 D N 2.983 123.366 120.400 -0.029 0.000 2.221 313 D HA -0.129 4.507 4.640 -0.007 0.000 0.204 313 D C 1.739 178.034 176.300 -0.007 0.000 0.982 313 D CA 1.050 55.043 54.000 -0.011 0.000 0.857 313 D CB 0.200 40.993 40.800 -0.012 0.000 0.934 313 D HN 0.584 nan 8.370 nan 0.000 0.475 314 A N 0.738 123.548 122.820 -0.017 0.000 1.832 314 A HA -0.050 4.266 4.320 -0.007 0.000 0.214 314 A C 2.169 179.751 177.584 -0.004 0.000 1.204 314 A CA 0.756 52.784 52.037 -0.014 0.000 0.606 314 A CB -0.918 18.070 19.000 -0.021 0.000 0.849 314 A HN 0.176 nan 8.150 nan 0.000 0.445 315 L N -0.603 120.615 121.223 -0.009 0.000 1.989 315 L HA -0.262 4.073 4.340 -0.007 0.000 0.211 315 L C 2.834 179.745 176.870 0.070 0.000 1.071 315 L CA 2.108 56.954 54.840 0.009 0.000 0.749 315 L CB -0.538 41.504 42.059 -0.028 0.000 0.890 315 L HN 0.576 nan 8.230 nan 0.000 0.431 316 R N 0.846 121.393 120.500 0.078 0.000 2.096 316 R HA -0.213 4.123 4.340 -0.007 0.000 0.240 316 R C 2.153 178.554 176.300 0.170 0.000 1.139 316 R CA 1.962 58.179 56.100 0.196 0.000 0.952 316 R CB -0.782 29.602 30.300 0.140 0.000 0.854 316 R HN 0.303 nan 8.270 nan 0.000 0.436 317 A N 0.710 123.563 122.820 0.055 0.000 1.908 317 A HA -0.103 4.213 4.320 -0.007 0.000 0.218 317 A C 2.353 179.913 177.584 -0.040 0.000 1.181 317 A CA 1.789 53.818 52.037 -0.013 0.000 0.627 317 A CB -0.603 18.385 19.000 -0.019 0.000 0.818 317 A HN 0.439 nan 8.150 nan 0.000 0.445 318 I N -2.448 118.121 120.570 -0.002 0.000 2.163 318 I HA -0.257 3.909 4.170 -0.007 0.000 0.240 318 I C 2.423 178.516 176.117 -0.040 0.000 1.081 318 I CA 1.632 62.922 61.300 -0.018 0.000 1.353 318 I CB -0.502 37.503 38.000 0.009 0.000 1.054 318 I HN 0.722 nan 8.210 nan 0.000 0.407 319 W N 2.684 123.889 121.300 -0.159 0.000 2.304 319 W HA -0.281 4.378 4.660 -0.002 0.000 0.315 319 W C 2.335 178.690 176.519 -0.272 0.000 1.233 319 W CA 1.962 59.159 57.345 -0.247 0.000 1.261 319 W CB -0.476 28.795 29.460 -0.316 0.000 1.150 319 W HN 0.150 nan 8.180 nan 0.000 0.494 320 E N -0.534 119.260 120.200 -0.676 0.000 2.204 320 E HA -0.278 4.067 4.350 -0.007 0.000 0.195 320 E C 1.949 178.190 176.600 -0.598 0.000 0.990 320 E CA 1.321 57.169 56.400 -0.920 0.000 0.821 320 E CB -0.348 28.994 29.700 -0.597 0.000 0.750 320 E HN 0.289 nan 8.360 nan 0.000 0.477 321 Q N 1.421 120.994 119.800 -0.379 0.000 2.096 321 Q HA -0.121 4.215 4.340 -0.007 0.000 0.197 321 Q C 1.693 177.527 176.000 -0.277 0.000 0.964 321 Q CA 1.356 56.999 55.803 -0.267 0.000 0.838 321 Q CB 0.118 28.757 28.738 -0.165 0.000 0.906 321 Q HN 0.275 nan 8.270 nan 0.000 0.444 322 E N -0.080 119.954 120.200 -0.277 0.000 2.118 322 E HA -0.198 4.148 4.350 -0.007 0.000 0.195 322 E C 1.897 178.296 176.600 -0.334 0.000 0.992 322 E CA 1.188 57.449 56.400 -0.232 0.000 0.804 322 E CB -0.208 29.402 29.700 -0.150 0.000 0.741 322 E HN 0.278 nan 8.360 nan 0.000 0.458 323 L N 1.028 121.934 121.223 -0.529 0.000 2.072 323 L HA -0.069 4.267 4.340 -0.007 0.000 0.205 323 L C 2.193 178.732 176.870 -0.553 0.000 1.079 323 L CA 1.710 56.170 54.840 -0.633 0.000 0.752 323 L CB -0.476 41.057 42.059 -0.877 0.000 0.906 323 L HN -0.049 nan 8.230 nan 0.000 0.436 324 T N -0.461 113.813 114.554 -0.467 0.000 2.977 324 T HA -0.120 4.226 4.350 -0.007 0.000 0.271 324 T C 1.223 175.782 174.700 -0.236 0.000 1.105 324 T CA 1.280 63.182 62.100 -0.331 0.000 1.116 324 T CB -0.326 68.375 68.868 -0.277 0.000 0.878 324 T HN 0.395 nan 8.240 nan 0.000 0.509 325 D N 0.783 121.047 120.400 -0.228 0.000 2.202 325 D HA 0.150 4.785 4.640 -0.007 0.000 0.214 325 D C 2.112 178.352 176.300 -0.100 0.000 0.967 325 D CA 0.622 54.546 54.000 -0.127 0.000 0.871 325 D CB -0.298 40.449 40.800 -0.089 0.000 1.020 325 D HN 0.292 nan 8.370 nan 0.000 0.474 326 M N 0.495 119.951 119.600 -0.241 0.000 2.082 326 M HA -0.220 4.256 4.480 -0.007 0.000 0.258 326 M C 2.332 178.549 176.300 -0.139 0.000 1.069 326 M CA 1.446 56.486 55.300 -0.434 0.000 1.102 326 M CB -0.112 31.940 32.600 -0.914 0.000 1.336 326 M HN -0.074 nan 8.290 nan 0.000 0.404 327 R N 0.328 120.685 120.500 -0.239 0.000 2.070 327 R HA -0.187 4.148 4.340 -0.007 0.000 0.233 327 R C 1.969 178.266 176.300 -0.006 0.000 1.137 327 R CA 1.877 57.904 56.100 -0.120 0.000 0.945 327 R CB -0.176 29.985 30.300 -0.233 0.000 0.845 327 R HN 0.480 nan 8.270 nan 0.000 0.430 328 Q N -0.405 119.374 119.800 -0.036 0.000 2.369 328 Q HA -0.082 4.254 4.340 -0.007 0.000 0.206 328 Q C 2.013 178.037 176.000 0.039 0.000 0.963 328 Q CA 0.567 56.368 55.803 -0.003 0.000 0.894 328 Q CB -0.014 28.706 28.738 -0.030 0.000 0.965 328 Q HN 0.258 nan 8.270 nan 0.000 0.475 329 R N 0.743 121.295 120.500 0.087 0.000 2.189 329 R HA -0.040 4.296 4.340 -0.007 0.000 0.218 329 R C 1.609 177.972 176.300 0.105 0.000 1.074 329 R CA 0.682 56.853 56.100 0.117 0.000 0.991 329 R CB 0.109 30.553 30.300 0.239 0.000 0.883 329 R HN 0.293 nan 8.270 nan 0.000 0.457 330 I N 0.233 120.882 120.570 0.132 0.000 2.364 330 I HA -0.180 3.985 4.170 -0.007 0.000 0.241 330 I C 2.156 178.312 176.117 0.066 0.000 1.082 330 I CA 0.699 62.062 61.300 0.105 0.000 1.401 330 I CB -0.127 37.967 38.000 0.155 0.000 1.126 330 I HN 0.094 nan 8.210 nan 0.000 0.429 331 Q N 0.245 120.082 119.800 0.062 0.000 2.325 331 Q HA -0.297 4.038 4.340 -0.007 0.000 0.211 331 Q C 2.083 178.108 176.000 0.041 0.000 0.988 331 Q CA 1.559 57.392 55.803 0.050 0.000 0.887 331 Q CB -0.245 28.516 28.738 0.039 0.000 0.915 331 Q HN 0.314 nan 8.270 nan 0.000 0.440 332 R N 0.213 120.735 120.500 0.037 0.000 2.066 332 R HA -0.027 4.309 4.340 -0.007 0.000 0.224 332 R C 1.879 178.197 176.300 0.029 0.000 1.122 332 R CA 1.018 57.135 56.100 0.028 0.000 0.974 332 R CB -0.128 30.186 30.300 0.023 0.000 0.871 332 R HN 0.088 nan 8.270 nan 0.000 0.435 333 M N 0.283 119.899 119.600 0.026 0.000 2.358 333 M HA -0.006 4.469 4.480 -0.007 0.000 0.264 333 M C 1.882 178.213 176.300 0.051 0.000 1.064 333 M CA 1.215 56.524 55.300 0.014 0.000 1.093 333 M CB -0.097 32.490 32.600 -0.021 0.000 1.401 333 M HN -0.007 nan 8.290 nan 0.000 0.440 334 R N -0.111 120.427 120.500 0.064 0.000 2.082 334 R HA -0.115 4.220 4.340 -0.007 0.000 0.228 334 R C 2.057 178.419 176.300 0.103 0.000 1.140 334 R CA 1.988 58.149 56.100 0.102 0.000 0.920 334 R CB -0.839 29.505 30.300 0.073 0.000 0.828 334 R HN 0.441 nan 8.270 nan 0.000 0.430 335 Q N -0.365 119.469 119.800 0.056 0.000 2.029 335 Q HA -0.232 4.104 4.340 -0.007 0.000 0.209 335 Q C 2.023 178.040 176.000 0.029 0.000 0.999 335 Q CA 2.166 57.986 55.803 0.028 0.000 0.857 335 Q CB -0.474 28.277 28.738 0.021 0.000 0.926 335 Q HN 0.222 nan 8.270 nan 0.000 0.415 336 L N 0.006 121.257 121.223 0.046 0.000 2.079 336 L HA -0.185 4.151 4.340 -0.007 0.000 0.210 336 L C 1.972 178.893 176.870 0.085 0.000 1.081 336 L CA 1.613 56.480 54.840 0.045 0.000 0.752 336 L CB -0.566 41.514 42.059 0.034 0.000 0.896 336 L HN 0.213 nan 8.230 nan 0.000 0.433 337 F N 0.001 119.900 119.950 -0.085 0.000 2.051 337 F HA -0.167 4.355 4.527 -0.008 0.000 0.296 337 F C 2.512 178.209 175.800 -0.170 0.000 1.122 337 F CA 2.115 60.038 58.000 -0.128 0.000 1.201 337 F CB -1.197 37.724 39.000 -0.131 0.000 0.978 337 F HN 0.094 nan 8.300 nan 0.000 0.472 338 V N -0.124 119.618 119.914 -0.286 0.000 2.287 338 V HA -0.320 3.796 4.120 -0.007 0.000 0.248 338 V C 1.995 177.951 176.094 -0.230 0.000 1.053 338 V CA 2.620 64.689 62.300 -0.384 0.000 1.027 338 V CB -1.460 30.228 31.823 -0.225 0.000 0.646 338 V HN 0.440 nan 8.190 nan 0.000 0.447 339 N N 0.522 119.153 118.700 -0.115 0.000 2.104 339 N HA -0.142 4.594 4.740 -0.007 0.000 0.190 339 N C 1.831 177.298 175.510 -0.071 0.000 1.024 339 N CA 2.200 55.208 53.050 -0.070 0.000 0.853 339 N CB -0.415 38.053 38.487 -0.033 0.000 1.008 339 N HN 0.633 nan 8.380 nan 0.000 0.424 340 T N 0.760 115.273 114.554 -0.068 0.000 2.951 340 T HA -0.001 4.345 4.350 -0.007 0.000 0.268 340 T C 1.654 176.291 174.700 -0.105 0.000 1.073 340 T CA 0.278 62.346 62.100 -0.054 0.000 1.134 340 T CB -0.049 68.815 68.868 -0.007 0.000 0.884 340 T HN 0.041 nan 8.240 nan 0.000 0.479 341 L N 1.778 122.873 121.223 -0.213 0.000 1.976 341 L HA -0.081 4.255 4.340 -0.007 0.000 0.209 341 L C 2.691 179.464 176.870 -0.162 0.000 1.071 341 L CA 1.876 56.532 54.840 -0.306 0.000 0.746 341 L CB -1.430 40.256 42.059 -0.623 0.000 0.890 341 L HN 0.269 nan 8.230 nan 0.000 0.432 342 Q N 1.058 120.785 119.800 -0.123 0.000 2.002 342 Q HA -0.259 4.077 4.340 -0.007 0.000 0.204 342 Q C 1.949 177.924 176.000 -0.042 0.000 0.988 342 Q CA 2.521 58.290 55.803 -0.055 0.000 0.843 342 Q CB -0.665 28.050 28.738 -0.039 0.000 0.908 342 Q HN 0.661 nan 8.270 nan 0.000 0.420 343 E N -0.719 119.456 120.200 -0.043 0.000 2.331 343 E HA -0.164 4.182 4.350 -0.007 0.000 0.199 343 E C 1.363 177.947 176.600 -0.027 0.000 1.008 343 E CA 1.165 57.548 56.400 -0.028 0.000 0.843 343 E CB -0.110 29.577 29.700 -0.022 0.000 0.761 343 E HN 0.054 nan 8.360 nan 0.000 0.507 344 K N 0.687 121.063 120.400 -0.040 0.000 2.410 344 K HA 0.132 4.448 4.320 -0.007 0.000 0.200 344 K C 0.319 176.902 176.600 -0.029 0.000 1.023 344 K CA 0.398 56.664 56.287 -0.035 0.000 1.149 344 K CB 0.151 32.624 32.500 -0.045 0.000 0.859 344 K HN 0.330 nan 8.250 nan 0.000 0.514 345 G N 1.362 110.149 108.800 -0.022 0.000 2.417 345 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.291 345 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.291 345 G C -0.006 174.899 174.900 0.008 0.000 1.094 345 G CA 0.316 45.413 45.100 -0.005 0.000 1.146 345 G HN 0.475 nan 8.290 nan 0.000 0.519 346 A N 0.256 123.087 122.820 0.018 0.000 2.256 346 A HA 0.858 5.174 4.320 -0.007 0.000 0.318 346 A C 1.126 178.762 177.584 0.086 0.000 1.103 346 A CA 0.066 52.147 52.037 0.074 0.000 0.860 346 A CB 0.699 19.769 19.000 0.116 0.000 1.182 346 A HN 0.442 nan 8.150 nan 0.000 0.501 347 N N -0.187 118.577 118.700 0.106 0.000 2.622 347 N HA 0.039 4.774 4.740 -0.007 0.000 0.213 347 N C -0.065 175.474 175.510 0.047 0.000 1.037 347 N CA 0.124 53.210 53.050 0.060 0.000 0.999 347 N CB -0.410 38.100 38.487 0.038 0.000 1.342 347 N HN 0.517 nan 8.380 nan 0.000 0.465 348 R N 2.846 123.352 120.500 0.009 0.000 2.486 348 R HA -0.028 4.308 4.340 -0.007 0.000 0.303 348 R C 0.069 176.298 176.300 -0.118 0.000 0.958 348 R CA 0.209 56.203 56.100 -0.176 0.000 1.077 348 R CB -0.249 29.709 30.300 -0.570 0.000 0.921 348 R HN 0.324 nan 8.270 nan 0.000 0.406 349 D N 3.353 123.722 120.400 -0.051 0.000 2.371 349 D HA -0.072 4.564 4.640 -0.007 0.000 0.256 349 D C -0.360 175.947 176.300 0.010 0.000 1.193 349 D CA 0.035 54.061 54.000 0.044 0.000 0.881 349 D CB 0.473 41.306 40.800 0.054 0.000 1.143 349 D HN 0.432 nan 8.370 nan 0.000 0.473 350 F N 1.898 121.751 119.950 -0.162 0.000 2.647 350 F HA 0.095 4.618 4.527 -0.007 0.000 0.300 350 F C 2.243 177.640 175.800 -0.672 0.000 1.106 350 F CA -0.485 57.193 58.000 -0.537 0.000 1.313 350 F CB 0.387 39.043 39.000 -0.574 0.000 1.007 350 F HN 0.301 nan 8.300 nan 0.000 0.536 351 S N 0.475 116.101 115.700 -0.123 0.000 2.493 351 S HA -0.227 4.239 4.470 -0.007 0.000 0.243 351 S C 1.862 176.415 174.600 -0.077 0.000 0.991 351 S CA 1.239 59.391 58.200 -0.081 0.000 0.957 351 S CB -0.745 62.469 63.200 0.024 0.000 0.756 351 S HN 0.631 nan 8.310 nan 0.000 0.521 352 F N 0.558 120.521 119.950 0.022 0.000 2.325 352 F HA 0.138 4.661 4.527 -0.006 0.000 0.299 352 F C 1.602 177.459 175.800 0.096 0.000 1.090 352 F CA 0.051 58.077 58.000 0.044 0.000 1.392 352 F CB -0.918 38.069 39.000 -0.022 0.000 1.053 352 F HN 0.029 nan 8.300 nan 0.000 0.521 353 I N 1.226 121.489 120.570 -0.511 0.000 2.315 353 I HA -0.294 3.872 4.170 -0.007 0.000 0.251 353 I C 2.093 178.227 176.117 0.029 0.000 1.125 353 I CA 1.459 62.663 61.300 -0.160 0.000 1.392 353 I CB -0.667 37.226 38.000 -0.178 0.000 1.065 353 I HN 0.139 nan 8.210 nan 0.000 0.424 354 I N -0.351 120.223 120.570 0.007 0.000 2.546 354 I HA -0.188 3.978 4.170 -0.007 0.000 0.255 354 I C 2.311 178.483 176.117 0.091 0.000 1.163 354 I CA 1.027 62.358 61.300 0.051 0.000 1.457 354 I CB -0.512 37.506 38.000 0.030 0.000 1.092 354 I HN 0.056 nan 8.210 nan 0.000 0.434 355 K N 0.988 121.464 120.400 0.127 0.000 2.211 355 K HA -0.039 4.276 4.320 -0.007 0.000 0.203 355 K C 0.857 177.559 176.600 0.171 0.000 1.050 355 K CA 0.773 57.153 56.287 0.154 0.000 0.945 355 K CB 0.001 32.618 32.500 0.195 0.000 0.732 355 K HN 0.450 nan 8.250 nan 0.000 0.451 356 Q N 0.130 120.049 119.800 0.197 0.000 2.526 356 Q HA 0.120 4.456 4.340 -0.007 0.000 0.207 356 Q C -0.458 175.637 176.000 0.158 0.000 1.078 356 Q CA 0.194 56.119 55.803 0.203 0.000 1.041 356 Q CB 0.382 29.265 28.738 0.242 0.000 1.228 356 Q HN 0.148 nan 8.270 nan 0.000 0.603 357 N N -1.370 117.423 118.700 0.155 0.000 2.277 357 N HA 0.572 5.308 4.740 -0.007 0.000 0.286 357 N C -0.875 174.677 175.510 0.070 0.000 1.140 357 N CA -0.205 52.922 53.050 0.127 0.000 0.799 357 N CB 2.075 40.657 38.487 0.159 0.000 1.596 357 N HN 0.767 nan 8.380 nan 0.000 0.473 358 G N 0.403 109.222 108.800 0.032 0.000 2.582 358 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.222 358 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.222 358 G C 0.487 175.246 174.900 -0.237 0.000 1.311 358 G CA -0.386 44.632 45.100 -0.137 0.000 0.915 358 G HN 0.478 nan 8.290 nan 0.000 0.528 359 M N -0.280 118.963 119.600 -0.594 0.000 2.374 359 M HA 0.190 4.666 4.480 -0.007 0.000 0.264 359 M C 0.743 176.666 176.300 -0.629 0.000 1.067 359 M CA 1.326 56.222 55.300 -0.674 0.000 1.103 359 M CB -0.255 31.723 32.600 -1.036 0.000 1.402 359 M HN 0.305 nan 8.290 nan 0.000 0.444 360 F N -0.281 119.622 119.950 -0.078 0.000 2.535 360 F HA 0.550 5.073 4.527 -0.006 0.000 0.367 360 F C 0.512 176.350 175.800 0.063 0.000 1.096 360 F CA -1.306 56.689 58.000 -0.009 0.000 1.088 360 F CB 0.877 39.867 39.000 -0.016 0.000 1.387 360 F HN -0.144 nan 8.300 nan 0.000 0.494 361 S N 0.126 116.062 115.700 0.394 0.000 2.605 361 S HA 0.407 4.873 4.470 -0.007 0.000 0.279 361 S C -1.632 173.261 174.600 0.488 0.000 1.166 361 S CA -0.710 57.715 58.200 0.375 0.000 0.975 361 S CB 0.388 63.776 63.200 0.314 0.000 1.111 361 S HN 0.410 nan 8.310 nan 0.000 0.465 362 F N 4.599 124.712 119.950 0.272 0.000 2.462 362 F HA 0.336 4.859 4.527 -0.008 0.000 0.360 362 F C 1.928 177.982 175.800 0.424 0.000 1.134 362 F CA -0.568 57.582 58.000 0.249 0.000 1.148 362 F CB 0.826 39.889 39.000 0.105 0.000 1.147 362 F HN 0.915 nan 8.300 nan 0.000 0.550 363 S N 3.147 119.077 115.700 0.382 0.000 2.368 363 S HA 0.052 4.517 4.470 -0.007 0.000 0.224 363 S C 1.558 176.403 174.600 0.408 0.000 1.029 363 S CA 0.713 59.178 58.200 0.442 0.000 0.988 363 S CB -0.712 62.715 63.200 0.379 0.000 0.838 363 S HN 1.436 nan 8.310 nan 0.000 0.462 364 G N 0.738 109.608 108.800 0.116 0.000 2.207 364 G HA2 -0.155 3.801 3.960 -0.007 0.000 0.216 364 G HA3 -0.155 3.801 3.960 -0.007 0.000 0.216 364 G C -0.384 174.556 174.900 0.068 0.000 1.053 364 G CA 0.087 45.221 45.100 0.056 0.000 0.764 364 G HN 0.550 nan 8.290 nan 0.000 0.495 365 L N 1.526 122.789 121.223 0.067 0.000 2.307 365 L HA 0.618 4.953 4.340 -0.007 0.000 0.284 365 L C 1.414 178.305 176.870 0.035 0.000 1.023 365 L CA -0.464 54.429 54.840 0.088 0.000 0.810 365 L CB 1.705 43.845 42.059 0.136 0.000 1.231 365 L HN 0.415 nan 8.230 nan 0.000 0.423 366 T N -1.163 113.413 114.554 0.036 0.000 2.903 366 T HA -0.008 4.338 4.350 -0.007 0.000 0.314 366 T C 1.093 175.809 174.700 0.026 0.000 1.078 366 T CA -0.334 61.779 62.100 0.021 0.000 1.114 366 T CB 0.868 69.749 68.868 0.022 0.000 0.987 366 T HN 0.699 nan 8.240 nan 0.000 0.548 367 K N 1.150 121.561 120.400 0.018 0.000 2.113 367 K HA -0.183 4.132 4.320 -0.007 0.000 0.208 367 K C 1.968 178.582 176.600 0.022 0.000 1.047 367 K CA 1.924 58.224 56.287 0.021 0.000 0.928 367 K CB -0.120 32.391 32.500 0.018 0.000 0.716 367 K HN 0.896 nan 8.250 nan 0.000 0.446 368 E N -0.012 120.202 120.200 0.023 0.000 2.371 368 E HA -0.137 4.209 4.350 -0.007 0.000 0.194 368 E C 1.683 178.305 176.600 0.036 0.000 1.012 368 E CA 0.512 56.926 56.400 0.023 0.000 0.860 368 E CB -0.039 29.673 29.700 0.019 0.000 0.811 368 E HN 0.426 nan 8.360 nan 0.000 0.502 369 Q N 1.002 120.830 119.800 0.047 0.000 1.969 369 Q HA -0.071 4.265 4.340 -0.007 0.000 0.198 369 Q C 2.459 178.501 176.000 0.070 0.000 0.978 369 Q CA 1.721 57.566 55.803 0.069 0.000 0.830 369 Q CB -0.097 28.687 28.738 0.077 0.000 0.896 369 Q HN 0.289 nan 8.270 nan 0.000 0.431 370 V N -0.196 119.753 119.914 0.058 0.000 3.099 370 V HA -0.195 3.920 4.120 -0.007 0.000 0.269 370 V C 1.586 177.688 176.094 0.012 0.000 1.150 370 V CA 1.423 63.751 62.300 0.046 0.000 1.165 370 V CB -0.371 31.480 31.823 0.046 0.000 0.756 370 V HN 0.311 nan 8.190 nan 0.000 0.527 371 L N -0.385 120.846 121.223 0.013 0.000 2.298 371 L HA 0.208 4.544 4.340 -0.007 0.000 0.209 371 L C 2.709 179.573 176.870 -0.010 0.000 1.084 371 L CA 1.347 56.178 54.840 -0.016 0.000 0.816 371 L CB -0.209 41.845 42.059 -0.007 0.000 0.967 371 L HN 0.358 nan 8.230 nan 0.000 0.460 372 R N -0.637 119.883 120.500 0.034 0.000 2.090 372 R HA -0.142 4.194 4.340 -0.007 0.000 0.228 372 R C 2.049 178.426 176.300 0.128 0.000 1.110 372 R CA 1.218 57.354 56.100 0.059 0.000 0.973 372 R CB -0.204 30.156 30.300 0.100 0.000 0.869 372 R HN 0.137 nan 8.270 nan 0.000 0.440 373 L N 1.439 122.761 121.223 0.164 0.000 1.970 373 L HA -0.105 4.230 4.340 -0.007 0.000 0.212 373 L C 2.018 178.958 176.870 0.116 0.000 1.071 373 L CA 1.866 56.846 54.840 0.235 0.000 0.751 373 L CB -0.775 41.364 42.059 0.134 0.000 0.889 373 L HN 0.205 nan 8.230 nan 0.000 0.432 374 R N -0.806 119.648 120.500 -0.076 0.000 2.377 374 R HA -0.127 4.209 4.340 -0.007 0.000 0.207 374 R C 1.496 177.710 176.300 -0.144 0.000 1.075 374 R CA 0.783 56.705 56.100 -0.297 0.000 1.035 374 R CB -0.081 29.870 30.300 -0.582 0.000 0.857 374 R HN 0.547 nan 8.270 nan 0.000 0.475 375 E N -0.623 119.543 120.200 -0.057 0.000 2.444 375 E HA 0.009 4.355 4.350 -0.007 0.000 0.203 375 E C 1.466 178.001 176.600 -0.108 0.000 0.847 375 E CA -0.216 56.144 56.400 -0.067 0.000 1.142 375 E CB 0.495 30.155 29.700 -0.067 0.000 1.125 375 E HN 0.069 nan 8.360 nan 0.000 0.521 376 E N 0.068 120.149 120.200 -0.199 0.000 2.152 376 E HA -0.056 4.289 4.350 -0.007 0.000 0.192 376 E C 1.015 177.280 176.600 -0.557 0.000 0.983 376 E CA 0.973 57.076 56.400 -0.494 0.000 0.818 376 E CB 0.154 29.347 29.700 -0.845 0.000 0.758 376 E HN 0.220 nan 8.360 nan 0.000 0.467 377 F N -1.118 118.842 119.950 0.017 0.000 2.706 377 F HA 0.334 4.857 4.527 -0.006 0.000 0.313 377 F C 1.644 177.485 175.800 0.067 0.000 1.096 377 F CA 0.326 58.348 58.000 0.036 0.000 1.219 377 F CB 0.605 39.628 39.000 0.039 0.000 1.051 377 F HN 0.058 nan 8.300 nan 0.000 0.568 378 G N 0.611 109.547 108.800 0.226 0.000 2.270 378 G HA2 -0.325 3.631 3.960 -0.007 0.000 0.268 378 G HA3 -0.325 3.631 3.960 -0.007 0.000 0.268 378 G C 0.400 175.567 174.900 0.444 0.000 0.982 378 G CA 0.457 45.731 45.100 0.289 0.000 0.628 378 G HN 0.185 nan 8.290 nan 0.000 0.544 379 V N 0.494 120.607 119.914 0.331 0.000 2.655 379 V HA 0.393 4.509 4.120 -0.007 0.000 0.300 379 V C 0.089 176.386 176.094 0.338 0.000 1.044 379 V CA 0.096 62.589 62.300 0.323 0.000 1.095 379 V CB 0.782 32.709 31.823 0.172 0.000 0.952 379 V HN 0.230 nan 8.190 nan 0.000 0.485 380 Y N 3.198 123.597 120.300 0.164 0.000 2.555 380 Y HA 0.673 5.218 4.550 -0.007 0.000 0.326 380 Y C 0.408 176.361 175.900 0.089 0.000 0.984 380 Y CA -0.452 57.739 58.100 0.151 0.000 1.298 380 Y CB 1.358 39.953 38.460 0.226 0.000 1.094 380 Y HN 0.756 nan 8.280 nan 0.000 0.500 381 A N 2.040 124.951 122.820 0.151 0.000 2.288 381 A HA 0.815 5.131 4.320 -0.007 0.000 0.328 381 A C -0.646 177.005 177.584 0.112 0.000 1.123 381 A CA -0.721 51.392 52.037 0.127 0.000 0.861 381 A CB 0.791 19.858 19.000 0.111 0.000 1.272 381 A HN 0.389 nan 8.150 nan 0.000 0.490 382 V N 0.743 120.722 119.914 0.109 0.000 2.881 382 V HA 0.303 4.419 4.120 -0.007 0.000 0.303 382 V C 1.768 177.912 176.094 0.083 0.000 1.070 382 V CA 0.738 63.093 62.300 0.092 0.000 1.074 382 V CB 1.283 33.152 31.823 0.077 0.000 1.012 382 V HN 1.172 nan 8.190 nan 0.000 0.482 383 A N 2.917 125.778 122.820 0.067 0.000 2.076 383 A HA -0.120 4.195 4.320 -0.007 0.000 0.220 383 A C 2.111 179.734 177.584 0.065 0.000 1.160 383 A CA 1.937 54.007 52.037 0.055 0.000 0.653 383 A CB -0.513 18.512 19.000 0.041 0.000 0.801 383 A HN 0.911 nan 8.150 nan 0.000 0.455 384 S N -1.318 114.444 115.700 0.102 0.000 2.507 384 S HA 0.286 4.752 4.470 -0.007 0.000 0.235 384 S C 1.499 176.123 174.600 0.041 0.000 0.988 384 S CA 0.871 59.151 58.200 0.134 0.000 0.944 384 S CB -0.349 63.054 63.200 0.338 0.000 0.762 384 S HN 1.791 nan 8.310 nan 0.000 0.526 385 G N 1.600 110.445 108.800 0.075 0.000 2.132 385 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.234 385 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.234 385 G C 0.057 175.050 174.900 0.155 0.000 0.989 385 G CA -0.098 45.044 45.100 0.070 0.000 0.676 385 G HN 0.550 nan 8.290 nan 0.000 0.522 386 R N 0.200 120.838 120.500 0.230 0.000 2.491 386 R HA 0.501 4.837 4.340 -0.007 0.000 0.283 386 R C 0.461 176.886 176.300 0.208 0.000 1.072 386 R CA 0.407 56.679 56.100 0.286 0.000 1.048 386 R CB 0.701 31.099 30.300 0.163 0.000 0.983 386 R HN 0.632 nan 8.270 nan 0.000 0.450 387 V N 1.544 121.603 119.914 0.242 0.000 2.735 387 V HA 0.374 4.490 4.120 -0.007 0.000 0.310 387 V C -0.529 175.705 176.094 0.232 0.000 1.061 387 V CA -1.306 61.098 62.300 0.174 0.000 0.913 387 V CB 1.857 33.727 31.823 0.079 0.000 1.005 387 V HN 0.677 nan 8.190 nan 0.000 0.428 388 N N 2.769 121.572 118.700 0.171 0.000 2.439 388 N HA 0.265 5.000 4.740 -0.007 0.000 0.243 388 N C 0.737 176.211 175.510 -0.060 0.000 1.088 388 N CA -0.001 53.114 53.050 0.109 0.000 0.940 388 N CB 1.349 39.867 38.487 0.053 0.000 1.180 388 N HN 0.605 nan 8.380 nan 0.000 0.505 389 V N 3.273 123.136 119.914 -0.084 0.000 2.332 389 V HA -0.214 3.901 4.120 -0.007 0.000 0.248 389 V C 1.909 177.922 176.094 -0.134 0.000 1.055 389 V CA 2.111 64.331 62.300 -0.135 0.000 1.038 389 V CB -0.796 30.986 31.823 -0.068 0.000 0.651 389 V HN 0.798 nan 8.190 nan 0.000 0.450 390 A N -0.233 122.518 122.820 -0.116 0.000 2.207 390 A HA 0.212 4.527 4.320 -0.007 0.000 0.205 390 A C 1.666 179.129 177.584 -0.201 0.000 1.310 390 A CA 1.187 53.157 52.037 -0.111 0.000 0.926 390 A CB -0.857 18.140 19.000 -0.006 0.000 0.778 390 A HN 0.623 nan 8.150 nan 0.000 0.497 391 G N -1.960 106.730 108.800 -0.184 0.000 3.738 391 G HA2 0.380 4.336 3.960 -0.007 0.000 0.241 391 G HA3 0.380 4.336 3.960 -0.007 0.000 0.241 391 G C 0.167 174.964 174.900 -0.170 0.000 1.068 391 G CA -0.342 44.645 45.100 -0.188 0.000 0.899 391 G HN 0.349 nan 8.290 nan 0.000 0.519 392 M N 1.674 121.166 119.600 -0.180 0.000 2.216 392 M HA 0.489 4.964 4.480 -0.007 0.000 0.356 392 M C -0.371 175.845 176.300 -0.140 0.000 1.205 392 M CA 0.488 55.681 55.300 -0.177 0.000 1.122 392 M CB 1.698 34.150 32.600 -0.247 0.000 1.571 392 M HN -0.061 nan 8.290 nan 0.000 0.464 393 T N 3.496 117.987 114.554 -0.106 0.000 2.900 393 T HA 0.353 4.698 4.350 -0.007 0.000 0.295 393 T C -2.099 172.569 174.700 -0.054 0.000 1.044 393 T CA -1.352 60.698 62.100 -0.083 0.000 0.995 393 T CB 1.946 70.766 68.868 -0.080 0.000 1.072 393 T HN 0.336 nan 8.240 nan 0.000 0.473 394 P HA -0.087 nan 4.420 nan 0.000 0.220 394 P C 0.769 178.058 177.300 -0.019 0.000 1.144 394 P CA 1.081 64.167 63.100 -0.024 0.000 0.800 394 P CB 0.265 31.954 31.700 -0.019 0.000 0.772 395 D N -1.441 118.946 120.400 -0.023 0.000 2.240 395 D HA -0.045 4.591 4.640 -0.007 0.000 0.206 395 D C 1.316 177.608 176.300 -0.013 0.000 0.963 395 D CA 0.915 54.906 54.000 -0.015 0.000 0.863 395 D CB -0.233 40.558 40.800 -0.015 0.000 0.973 395 D HN 0.345 nan 8.370 nan 0.000 0.501 396 N N 0.288 118.975 118.700 -0.021 0.000 2.254 396 N HA -0.042 4.694 4.740 -0.007 0.000 0.190 396 N C 1.544 177.041 175.510 -0.021 0.000 1.107 396 N CA 0.093 53.134 53.050 -0.015 0.000 0.869 396 N CB -0.294 38.183 38.487 -0.016 0.000 0.983 396 N HN -0.088 nan 8.380 nan 0.000 0.487 397 M N 0.706 120.291 119.600 -0.025 0.000 2.260 397 M HA 0.078 4.554 4.480 -0.007 0.000 0.261 397 M C 1.704 178.008 176.300 0.007 0.000 1.066 397 M CA 1.124 56.417 55.300 -0.012 0.000 1.082 397 M CB -0.413 32.188 32.600 0.002 0.000 1.388 397 M HN 0.351 nan 8.290 nan 0.000 0.419 398 A N 0.578 123.398 122.820 0.000 0.000 1.855 398 A HA 0.061 4.377 4.320 -0.007 0.000 0.213 398 A C -0.289 177.290 177.584 -0.007 0.000 1.195 398 A CA 1.012 53.048 52.037 -0.001 0.000 0.610 398 A CB -2.072 16.928 19.000 -0.001 0.000 0.837 398 A HN 0.467 nan 8.150 nan 0.000 0.444 399 P HA -0.149 nan 4.420 nan 0.000 0.218 399 P C 1.644 178.928 177.300 -0.025 0.000 1.148 399 P CA 1.218 64.317 63.100 -0.001 0.000 0.822 399 P CB -0.152 31.562 31.700 0.023 0.000 0.784 400 L N 0.665 121.878 121.223 -0.017 0.000 1.973 400 L HA -0.071 4.265 4.340 -0.007 0.000 0.208 400 L C 2.328 179.180 176.870 -0.031 0.000 1.073 400 L CA 1.955 56.782 54.840 -0.022 0.000 0.746 400 L CB -1.641 40.402 42.059 -0.026 0.000 0.891 400 L HN -0.081 nan 8.230 nan 0.000 0.433 401 C N 0.145 119.452 119.300 0.012 0.000 2.400 401 C HA -0.119 4.337 4.460 -0.007 0.000 0.291 401 C C 2.560 177.503 174.990 -0.078 0.000 1.372 401 C CA 1.044 60.062 59.018 -0.000 0.000 1.800 401 C CB -1.499 26.248 27.740 0.012 0.000 1.869 401 C HN 0.639 nan 8.230 nan 0.000 0.533 402 E N 0.400 120.539 120.200 -0.102 0.000 2.140 402 E HA 0.029 4.375 4.350 -0.007 0.000 0.191 402 E C 2.330 178.753 176.600 -0.295 0.000 0.973 402 E CA 0.826 57.143 56.400 -0.137 0.000 0.829 402 E CB -0.133 29.513 29.700 -0.090 0.000 0.781 402 E HN 0.611 nan 8.360 nan 0.000 0.466 403 A N 1.442 124.005 122.820 -0.430 0.000 1.824 403 A HA -0.195 4.121 4.320 -0.007 0.000 0.215 403 A C 2.146 179.420 177.584 -0.517 0.000 1.209 403 A CA 1.268 52.757 52.037 -0.913 0.000 0.614 403 A CB -0.932 17.700 19.000 -0.613 0.000 0.852 403 A HN 0.179 nan 8.150 nan 0.000 0.447 404 I N -0.333 120.099 120.570 -0.230 0.000 2.181 404 I HA -0.235 3.931 4.170 -0.007 0.000 0.247 404 I C 1.326 177.406 176.117 -0.061 0.000 1.081 404 I CA 0.876 62.128 61.300 -0.079 0.000 1.340 404 I CB -0.648 37.344 38.000 -0.013 0.000 1.036 404 I HN 0.128 nan 8.210 nan 0.000 0.417 408 V N -1.465 118.488 119.914 0.065 0.000 3.346 408 V HA 0.552 4.667 4.120 -0.007 0.000 0.309 408 V C 0.368 176.520 176.094 0.096 0.000 1.457 408 V CA -0.148 62.224 62.300 0.120 0.000 1.069 408 V CB -0.603 31.313 31.823 0.154 0.000 0.944 408 V HN 0.295 nan 8.190 nan 0.000 0.449 409 L N 0.000 121.274 121.223 0.085 0.000 2.949 409 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 409 L CA 0.000 54.890 54.840 0.084 0.000 0.813 409 L CB 0.000 42.121 42.059 0.103 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502