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 1jdd_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQAGKSPNAV RYHGGDEIIL QGFHWNVVRE APNDWYNILR QQAATIAADG DATA SEQUENCE FSAIWMPVPW RDFSSWSDGS KSGGGEGYFW HDFNKNGRYG SDAQLRQAAS DATA SEQUENCE ALGGAGVKVL YDVVPNHMNR GYPDKEINLP AGQGFWRNDc ADPGNYPNDc DATA SEQUENCE DDGDRFIGGD ADLNTGHPQV YGMFRDEFTN LRSQYGAGGF RFDFVRGYAP DATA SEQUENCE ERVNSWMTDS ADNSFcVGQL WKGPSEYPNW DWRNTASWQQ IIKDWSDRAK DATA SEQUENCE cPVFDFALKE RMQNGSIADW KHGLNGNPDP RWREVAVTFV DNHDTGYSPG DATA SEQUENCE QNGGQHHWAL QDGLIRQAYA YILTSPGTPV VYWDHMYDWG YGDFIRQLIQ DATA SEQUENCE VRRAAGVRAD SAISFHSGYS GLVATVSGSQ QTLVVALNSD LGNPGQVASG DATA SEQUENCE SFSEAVNASN GQVRVWRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.018 54.000 0.031 0.000 0.868 1 D CB 0.000 40.843 40.800 0.072 0.000 0.688 2 Q N 1.667 121.454 119.800 -0.022 0.000 2.315 2 Q HA 0.404 4.744 4.340 -0.000 0.000 0.289 2 Q C -0.396 175.506 176.000 -0.165 0.000 1.044 2 Q CA 0.376 56.139 55.803 -0.066 0.000 0.920 2 Q CB 0.725 29.422 28.738 -0.067 0.000 1.214 2 Q HN 0.428 nan 8.270 nan 0.000 0.392 3 A N 3.881 126.559 122.820 -0.236 0.000 2.992 3 A HA 0.482 4.801 4.320 -0.000 0.000 0.263 3 A C 0.003 177.408 177.584 -0.297 0.000 0.928 3 A CA 0.024 51.709 52.037 -0.585 0.000 1.061 3 A CB 0.319 18.879 19.000 -0.733 0.000 1.173 3 A HN 0.782 nan 8.150 nan 0.000 0.482 4 G N -0.240 108.509 108.800 -0.086 0.000 2.557 4 G HA2 0.537 4.497 3.960 -0.000 0.000 0.302 4 G HA3 0.537 4.497 3.960 -0.000 0.000 0.302 4 G C -0.267 174.756 174.900 0.204 0.000 1.311 4 G CA -0.623 44.507 45.100 0.050 0.000 1.030 4 G HN 0.333 nan 8.290 nan 0.000 0.509 5 K N -0.395 120.098 120.400 0.155 0.000 2.087 5 K HA 0.460 4.780 4.320 -0.000 0.000 0.255 5 K C 0.874 177.469 176.600 -0.009 0.000 0.988 5 K CA -0.327 56.010 56.287 0.083 0.000 0.915 5 K CB 1.387 33.894 32.500 0.012 0.000 1.043 5 K HN 0.636 nan 8.250 nan 0.000 0.457 6 S N 1.235 116.688 115.700 -0.413 0.000 2.626 6 S HA 0.176 4.646 4.470 -0.000 0.000 0.257 6 S C -1.767 172.722 174.600 -0.186 0.000 1.288 6 S CA -0.917 56.961 58.200 -0.537 0.000 0.980 6 S CB 0.493 63.175 63.200 -0.863 0.000 0.975 6 S HN 0.388 nan 8.310 nan 0.000 0.577 7 P HA 0.067 nan 4.420 nan 0.000 0.225 7 P C 0.201 177.460 177.300 -0.068 0.000 1.148 7 P CA 0.849 63.918 63.100 -0.050 0.000 0.779 7 P CB -0.100 31.593 31.700 -0.011 0.000 0.780 8 N N -1.172 117.460 118.700 -0.114 0.000 2.238 8 N HA 0.307 5.047 4.740 -0.000 0.000 0.222 8 N C 0.466 175.903 175.510 -0.122 0.000 1.133 8 N CA 0.293 53.279 53.050 -0.107 0.000 0.854 8 N CB -0.207 38.210 38.487 -0.116 0.000 1.041 8 N HN -0.118 nan 8.380 nan 0.000 0.510 9 A N -1.112 121.635 122.820 -0.122 0.000 2.847 9 A HA -0.191 4.129 4.320 -0.000 0.000 0.263 9 A C 0.171 177.675 177.584 -0.134 0.000 1.391 9 A CA 0.585 52.559 52.037 -0.104 0.000 0.866 9 A CB -2.307 16.649 19.000 -0.073 0.000 1.057 9 A HN 0.048 nan 8.150 nan 0.000 0.673 10 V N 0.736 120.525 119.914 -0.207 0.000 2.530 10 V HA 0.203 4.323 4.120 -0.000 0.000 0.282 10 V C 1.385 177.379 176.094 -0.168 0.000 1.048 10 V CA -0.120 62.060 62.300 -0.201 0.000 0.997 10 V CB 1.121 32.808 31.823 -0.228 0.000 0.987 10 V HN 0.464 nan 8.190 nan 0.000 0.477 11 R N 4.536 124.993 120.500 -0.071 0.000 4.113 11 R HA 0.055 4.395 4.340 -0.000 0.000 0.179 11 R C 0.148 176.501 176.300 0.088 0.000 1.781 11 R CA -0.090 56.030 56.100 0.033 0.000 1.402 11 R CB -0.297 30.013 30.300 0.016 0.000 1.375 11 R HN 0.894 nan 8.270 nan 0.000 0.786 12 Y N -1.049 119.293 120.300 0.072 0.000 2.468 12 Y HA 0.094 4.644 4.550 -0.000 0.000 0.268 12 Y C 0.390 176.572 175.900 0.471 0.000 1.177 12 Y CA -1.395 56.848 58.100 0.238 0.000 1.265 12 Y CB -0.965 37.605 38.460 0.184 0.000 1.103 12 Y HN 0.425 nan 8.280 nan 0.000 0.522 13 H N 1.265 120.651 119.070 0.527 0.000 2.496 13 H HA -0.175 4.381 4.556 -0.000 0.000 0.323 13 H C 1.444 176.813 175.328 0.069 0.000 1.054 13 H CA 1.110 57.339 56.048 0.300 0.000 1.095 13 H CB -0.978 28.982 29.762 0.329 0.000 1.595 13 H HN 0.880 nan 8.280 nan 0.000 0.388 14 G N 0.220 108.966 108.800 -0.091 0.000 2.284 14 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.247 14 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.247 14 G C 1.484 176.024 174.900 -0.600 0.000 1.012 14 G CA 1.030 45.976 45.100 -0.256 0.000 0.618 14 G HN 1.815 nan 8.290 nan 0.000 0.521 15 G N 0.173 108.442 108.800 -0.885 0.000 2.148 15 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.254 15 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.254 15 G C 0.393 175.118 174.900 -0.291 0.000 0.981 15 G CA 1.298 45.887 45.100 -0.851 0.000 0.670 15 G HN 1.977 nan 8.290 nan 0.000 0.528 16 D N -0.371 119.922 120.400 -0.179 0.000 2.571 16 D HA 0.238 4.878 4.640 -0.000 0.000 0.239 16 D C 0.393 176.657 176.300 -0.061 0.000 1.267 16 D CA -0.328 53.618 54.000 -0.091 0.000 0.823 16 D CB 0.236 40.992 40.800 -0.074 0.000 1.056 16 D HN 0.348 nan 8.370 nan 0.000 0.494 17 E N 0.587 120.742 120.200 -0.074 0.000 2.349 17 E HA 0.437 4.787 4.350 -0.000 0.000 0.262 17 E C 0.145 176.716 176.600 -0.047 0.000 1.088 17 E CA -0.407 55.929 56.400 -0.106 0.000 0.899 17 E CB 1.955 31.479 29.700 -0.293 0.000 1.044 17 E HN 0.261 nan 8.360 nan 0.000 0.420 18 I N 2.664 123.232 120.570 -0.004 0.000 2.497 18 I HA 0.318 4.487 4.170 -0.000 0.000 0.284 18 I C -0.404 175.847 176.117 0.223 0.000 1.060 18 I CA -0.364 60.996 61.300 0.100 0.000 1.071 18 I CB 1.084 39.114 38.000 0.050 0.000 1.216 18 I HN 0.207 nan 8.210 nan 0.000 0.442 19 I N 6.115 126.828 120.570 0.240 0.000 2.460 19 I HA 0.404 4.574 4.170 -0.000 0.000 0.298 19 I C -0.633 175.593 176.117 0.181 0.000 0.989 19 I CA -0.891 60.534 61.300 0.208 0.000 1.173 19 I CB 2.027 40.120 38.000 0.154 0.000 1.338 19 I HN 0.353 nan 8.210 nan 0.000 0.456 20 L N 5.456 126.613 121.223 -0.110 0.000 2.295 20 L HA 0.351 4.691 4.340 -0.000 0.000 0.285 20 L C -0.085 176.782 176.870 -0.004 0.000 1.035 20 L CA -0.030 54.571 54.840 -0.399 0.000 0.806 20 L CB 1.421 42.911 42.059 -0.949 0.000 1.214 20 L HN 0.633 nan 8.230 nan 0.000 0.426 21 Q N 3.460 123.282 119.800 0.036 0.000 2.344 21 Q HA 0.269 4.609 4.340 -0.000 0.000 0.253 21 Q C 0.863 176.774 176.000 -0.148 0.000 1.050 21 Q CA 0.248 55.937 55.803 -0.189 0.000 0.912 21 Q CB 0.899 29.381 28.738 -0.427 0.000 1.258 21 Q HN 0.977 nan 8.270 nan 0.000 0.443 22 G N 4.592 113.357 108.800 -0.058 0.000 3.028 22 G HA2 0.123 4.082 3.960 -0.000 0.000 0.205 22 G HA3 0.123 4.082 3.960 -0.000 0.000 0.205 22 G C -0.402 174.558 174.900 0.100 0.000 1.182 22 G CA 0.273 45.453 45.100 0.133 0.000 0.860 22 G HN 0.668 nan 8.290 nan 0.000 0.507 23 F N -2.278 117.468 119.950 -0.341 0.000 2.842 23 F HA 0.539 5.066 4.527 -0.000 0.000 0.319 23 F C -0.813 174.733 175.800 -0.423 0.000 1.159 23 F CA -1.964 55.636 58.000 -0.666 0.000 0.902 23 F CB 0.643 39.213 39.000 -0.718 0.000 1.311 23 F HN 0.167 nan 8.300 nan 0.000 0.453 24 H N -0.448 118.392 119.070 -0.383 0.000 2.797 24 H HA 0.199 4.755 4.556 -0.000 0.000 0.362 24 H C -0.110 175.342 175.328 0.207 0.000 1.183 24 H CA -0.821 55.179 56.048 -0.079 0.000 1.197 24 H CB 1.686 31.385 29.762 -0.105 0.000 1.835 24 H HN 0.997 nan 8.280 nan 0.000 0.567 25 W N 2.315 123.837 121.300 0.369 0.000 2.342 25 W HA -0.145 4.515 4.660 -0.000 0.000 0.297 25 W C -0.039 176.605 176.519 0.208 0.000 1.213 25 W CA 1.714 59.260 57.345 0.335 0.000 1.251 25 W CB 0.028 29.695 29.460 0.346 0.000 1.136 25 W HN 0.697 nan 8.180 nan 0.000 0.526 26 N N 0.014 118.889 118.700 0.291 0.000 2.313 26 N HA -0.044 4.696 4.740 -0.000 0.000 0.207 26 N C 1.357 176.746 175.510 -0.201 0.000 1.141 26 N CA -0.317 52.759 53.050 0.044 0.000 0.830 26 N CB 0.371 39.017 38.487 0.265 0.000 1.008 26 N HN -0.152 nan 8.380 nan 0.000 0.481 27 V N 0.817 120.351 119.914 -0.633 0.000 2.287 27 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 27 V C 2.357 178.135 176.094 -0.527 0.000 1.053 27 V CA 1.852 63.657 62.300 -0.825 0.000 1.027 27 V CB -0.443 30.558 31.823 -1.371 0.000 0.646 27 V HN 0.391 nan 8.190 nan 0.000 0.447 28 V N -1.494 118.060 119.914 -0.600 0.000 2.867 28 V HA -0.204 3.915 4.120 -0.000 0.000 0.260 28 V C 2.199 178.099 176.094 -0.324 0.000 1.099 28 V CA 2.013 63.972 62.300 -0.568 0.000 1.122 28 V CB -0.900 30.501 31.823 -0.703 0.000 0.708 28 V HN 0.463 nan 8.190 nan 0.000 0.490 29 R N -0.760 119.591 120.500 -0.248 0.000 2.175 29 R HA 0.164 4.504 4.340 -0.000 0.000 0.202 29 R C 2.313 178.572 176.300 -0.068 0.000 1.018 29 R CA 0.645 56.664 56.100 -0.136 0.000 1.029 29 R CB 0.002 30.242 30.300 -0.099 0.000 0.959 29 R HN 0.455 nan 8.270 nan 0.000 0.480 30 E N 0.223 120.394 120.200 -0.047 0.000 2.140 30 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 30 E C 0.218 176.839 176.600 0.035 0.000 0.973 30 E CA 0.671 57.088 56.400 0.030 0.000 0.829 30 E CB 0.591 30.361 29.700 0.117 0.000 0.781 30 E HN 0.156 nan 8.360 nan 0.000 0.466 31 A N 2.394 125.215 122.820 0.001 0.000 3.297 31 A HA 0.313 4.633 4.320 -0.000 0.000 0.304 31 A C -2.523 175.056 177.584 -0.008 0.000 0.963 31 A CA -1.295 50.781 52.037 0.065 0.000 0.935 31 A CB 0.126 19.277 19.000 0.251 0.000 1.093 31 A HN -0.129 nan 8.150 nan 0.000 0.480 32 P HA -0.009 nan 4.420 nan 0.000 0.261 32 P C -0.012 177.248 177.300 -0.068 0.000 1.183 32 P CA 0.658 63.696 63.100 -0.103 0.000 0.761 32 P CB 0.272 31.919 31.700 -0.088 0.000 0.785 33 N N 1.141 119.781 118.700 -0.100 0.000 2.713 33 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 33 N C 0.322 175.827 175.510 -0.009 0.000 1.117 33 N CA 1.345 54.365 53.050 -0.050 0.000 0.770 33 N CB -1.424 37.049 38.487 -0.022 0.000 1.137 33 N HN 0.529 nan 8.380 nan 0.000 0.566 34 D N -1.438 118.968 120.400 0.011 0.000 2.500 34 D HA 0.113 4.753 4.640 -0.000 0.000 0.218 34 D C 1.348 177.682 176.300 0.056 0.000 1.140 34 D CA -0.253 53.770 54.000 0.038 0.000 0.830 34 D CB -0.005 40.820 40.800 0.042 0.000 1.055 34 D HN 0.344 nan 8.370 nan 0.000 0.512 35 W N 0.432 121.627 121.300 -0.175 0.000 2.318 35 W HA -0.307 4.353 4.660 -0.000 0.000 0.313 35 W C 0.827 177.267 176.519 -0.131 0.000 1.221 35 W CA 1.138 58.362 57.345 -0.202 0.000 1.266 35 W CB -0.149 29.183 29.460 -0.213 0.000 1.150 35 W HN 0.078 nan 8.180 nan 0.000 0.496 36 Y N 0.702 121.016 120.300 0.025 0.000 2.352 36 Y HA -0.206 4.343 4.550 -0.000 0.000 0.292 36 Y C 2.294 178.107 175.900 -0.144 0.000 1.136 36 Y CA 1.212 59.260 58.100 -0.087 0.000 1.227 36 Y CB -1.455 37.007 38.460 0.004 0.000 0.991 36 Y HN 0.013 nan 8.280 nan 0.000 0.545 37 N N 0.304 119.012 118.700 0.012 0.000 2.106 37 N HA -0.124 4.615 4.740 -0.000 0.000 0.188 37 N C 1.972 177.399 175.510 -0.139 0.000 1.029 37 N CA 1.320 54.347 53.050 -0.038 0.000 0.848 37 N CB -0.562 37.913 38.487 -0.020 0.000 1.007 37 N HN 0.329 nan 8.380 nan 0.000 0.423 38 I N 1.423 121.839 120.570 -0.257 0.000 2.127 38 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 38 I C 2.142 178.005 176.117 -0.424 0.000 1.075 38 I CA 1.026 62.090 61.300 -0.393 0.000 1.334 38 I CB -0.281 37.328 38.000 -0.653 0.000 1.040 38 I HN 0.062 nan 8.210 nan 0.000 0.405 39 L N -0.022 120.884 121.223 -0.529 0.000 2.131 39 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 39 L C 2.728 179.493 176.870 -0.176 0.000 1.092 39 L CA 1.214 55.841 54.840 -0.355 0.000 0.759 39 L CB -0.612 41.245 42.059 -0.337 0.000 0.903 39 L HN 0.256 nan 8.230 nan 0.000 0.435 40 R N 0.244 120.663 120.500 -0.135 0.000 2.081 40 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 40 R C 2.301 178.553 176.300 -0.079 0.000 1.131 40 R CA 1.498 57.549 56.100 -0.081 0.000 0.960 40 R CB -0.031 30.237 30.300 -0.053 0.000 0.856 40 R HN 0.380 nan 8.270 nan 0.000 0.436 41 Q N -0.662 119.079 119.800 -0.098 0.000 2.172 41 Q HA -0.092 4.247 4.340 -0.000 0.000 0.200 41 Q C 1.783 177.728 176.000 -0.091 0.000 0.964 41 Q CA 1.002 56.754 55.803 -0.085 0.000 0.855 41 Q CB 0.308 28.996 28.738 -0.083 0.000 0.918 41 Q HN 0.283 nan 8.270 nan 0.000 0.444 42 Q N -0.652 119.075 119.800 -0.121 0.000 2.425 42 Q HA 0.136 4.476 4.340 -0.000 0.000 0.204 42 Q C 1.789 177.739 176.000 -0.084 0.000 0.933 42 Q CA 0.641 56.366 55.803 -0.130 0.000 0.939 42 Q CB 0.171 28.800 28.738 -0.182 0.000 1.044 42 Q HN 0.338 nan 8.270 nan 0.000 0.513 43 A N 1.539 124.321 122.820 -0.063 0.000 1.884 43 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 43 A C 2.303 179.883 177.584 -0.007 0.000 1.197 43 A CA 2.301 54.319 52.037 -0.031 0.000 0.637 43 A CB -0.743 18.235 19.000 -0.037 0.000 0.827 43 A HN 0.385 nan 8.150 nan 0.000 0.450 44 A N -1.531 121.279 122.820 -0.016 0.000 1.902 44 A HA -0.078 4.241 4.320 -0.000 0.000 0.217 44 A C 2.323 179.914 177.584 0.011 0.000 1.181 44 A CA 2.364 54.398 52.037 -0.004 0.000 0.623 44 A CB -1.295 17.698 19.000 -0.013 0.000 0.818 44 A HN 0.472 nan 8.150 nan 0.000 0.443 45 T N 0.460 115.015 114.554 0.002 0.000 2.708 45 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 45 T C 1.808 176.571 174.700 0.104 0.000 1.037 45 T CA 1.542 63.657 62.100 0.024 0.000 1.146 45 T CB -0.433 68.413 68.868 -0.036 0.000 0.865 45 T HN 0.428 nan 8.240 nan 0.000 0.435 46 I N 1.336 121.971 120.570 0.109 0.000 2.208 46 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 46 I C 2.916 179.196 176.117 0.271 0.000 1.097 46 I CA 1.205 62.669 61.300 0.273 0.000 1.363 46 I CB -0.524 37.581 38.000 0.175 0.000 1.051 46 I HN 0.212 nan 8.210 nan 0.000 0.413 47 A N 0.760 123.661 122.820 0.135 0.000 1.898 47 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 47 A C 2.541 180.152 177.584 0.046 0.000 1.181 47 A CA 1.646 53.734 52.037 0.086 0.000 0.620 47 A CB -0.762 18.264 19.000 0.044 0.000 0.819 47 A HN 0.420 nan 8.150 nan 0.000 0.442 48 A N -0.206 122.636 122.820 0.037 0.000 2.019 48 A HA -0.141 4.178 4.320 -0.000 0.000 0.219 48 A C 1.599 179.170 177.584 -0.023 0.000 1.164 48 A CA 1.776 53.816 52.037 0.004 0.000 0.644 48 A CB -0.474 18.532 19.000 0.010 0.000 0.805 48 A HN 0.437 nan 8.150 nan 0.000 0.449 49 D N -1.348 119.052 120.400 0.000 0.000 2.269 49 D HA 0.169 4.808 4.640 -0.000 0.000 0.208 49 D C 1.472 177.575 176.300 -0.327 0.000 0.963 49 D CA 1.433 55.371 54.000 -0.105 0.000 0.864 49 D CB 0.034 40.860 40.800 0.044 0.000 0.936 49 D HN 0.622 nan 8.370 nan 0.000 0.505 50 G N -0.478 108.169 108.800 -0.254 0.000 2.175 50 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.182 50 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.182 50 G C -0.007 174.717 174.900 -0.294 0.000 1.003 50 G CA -0.595 44.332 45.100 -0.289 0.000 0.666 50 G HN 0.144 nan 8.290 nan 0.000 0.506 51 F N 1.943 121.890 119.950 -0.005 0.000 2.443 51 F HA 0.479 5.006 4.527 -0.000 0.000 0.353 51 F C 1.718 177.507 175.800 -0.019 0.000 1.101 51 F CA 0.290 58.290 58.000 0.000 0.000 1.226 51 F CB 1.689 40.712 39.000 0.038 0.000 1.140 51 F HN 0.143 nan 8.300 nan 0.000 0.557 52 S N 0.996 116.782 115.700 0.144 0.000 2.511 52 S HA 0.667 5.137 4.470 -0.000 0.000 0.214 52 S C 0.294 174.887 174.600 -0.013 0.000 0.997 52 S CA 0.240 58.461 58.200 0.034 0.000 0.908 52 S CB 0.033 63.224 63.200 -0.016 0.000 0.803 52 S HN 0.765 nan 8.310 nan 0.000 0.504 53 A N 0.523 123.354 122.820 0.018 0.000 2.604 53 A HA 0.751 5.071 4.320 -0.000 0.000 0.295 53 A C -1.586 175.996 177.584 -0.003 0.000 1.067 53 A CA -0.709 51.293 52.037 -0.060 0.000 0.683 53 A CB 1.080 19.963 19.000 -0.194 0.000 1.281 53 A HN 0.478 nan 8.150 nan 0.000 0.407 54 I N 0.998 121.555 120.570 -0.022 0.000 2.498 54 I HA 0.555 4.725 4.170 -0.000 0.000 0.290 54 I C -1.488 174.686 176.117 0.094 0.000 1.032 54 I CA -0.674 60.641 61.300 0.026 0.000 1.073 54 I CB 1.396 39.396 38.000 -0.000 0.000 1.251 54 I HN 0.869 nan 8.210 nan 0.000 0.426 55 W N 9.911 131.214 121.300 0.004 0.000 2.367 55 W HA 0.409 5.068 4.660 -0.000 0.000 0.329 55 W C -1.269 175.334 176.519 0.139 0.000 1.066 55 W CA -1.387 56.000 57.345 0.070 0.000 1.435 55 W CB 0.538 30.109 29.460 0.185 0.000 1.296 55 W HN 0.291 nan 8.180 nan 0.000 0.401 56 M N 8.481 128.227 119.600 0.244 0.000 2.255 56 M HA 0.261 4.741 4.480 -0.000 0.000 0.336 56 M C -1.604 174.618 176.300 -0.130 0.000 1.135 56 M CA -2.114 53.194 55.300 0.013 0.000 1.145 56 M CB 0.099 32.576 32.600 -0.206 0.000 1.473 56 M HN 0.233 nan 8.290 nan 0.000 0.462 57 P HA 0.120 nan 4.420 nan 0.000 0.274 57 P C -0.493 176.388 177.300 -0.697 0.000 1.260 57 P CA -0.509 61.762 63.100 -1.381 0.000 0.793 57 P CB 0.196 30.649 31.700 -2.077 0.000 1.048 58 V N 2.690 122.181 119.914 -0.706 0.000 2.493 58 V HA -0.007 4.113 4.120 -0.000 0.000 0.292 58 V C -0.923 174.889 176.094 -0.470 0.000 1.016 58 V CA -0.254 61.690 62.300 -0.594 0.000 1.097 58 V CB -0.090 31.367 31.823 -0.609 0.000 0.947 58 V HN 0.627 nan 8.190 nan 0.000 0.479 59 P HA -0.045 nan 4.420 nan 0.000 0.222 59 P C 0.167 177.357 177.300 -0.184 0.000 1.153 59 P CA 0.461 63.342 63.100 -0.365 0.000 0.798 59 P CB 0.158 31.478 31.700 -0.633 0.000 0.796 60 W N 4.136 125.257 121.300 -0.297 0.000 2.381 60 W HA 0.113 4.773 4.660 -0.000 0.000 0.321 60 W C 1.263 177.651 176.519 -0.219 0.000 1.407 60 W CA -0.880 56.304 57.345 -0.268 0.000 1.274 60 W CB -0.804 28.413 29.460 -0.405 0.000 1.310 60 W HN 0.063 nan 8.180 nan 0.000 0.551 61 R N 2.324 122.758 120.500 -0.109 0.000 2.583 61 R HA 0.014 4.354 4.340 -0.000 0.000 0.274 61 R C -0.552 175.406 176.300 -0.570 0.000 0.998 61 R CA 0.157 56.019 56.100 -0.396 0.000 1.081 61 R CB 0.525 30.445 30.300 -0.634 0.000 0.940 61 R HN 0.335 nan 8.270 nan 0.000 0.413 62 D N 3.532 123.644 120.400 -0.479 0.000 2.575 62 D HA 0.214 4.854 4.640 -0.000 0.000 0.250 62 D C -1.160 175.078 176.300 -0.104 0.000 1.279 62 D CA -0.810 53.049 54.000 -0.236 0.000 0.925 62 D CB 0.655 41.470 40.800 0.025 0.000 1.261 62 D HN 0.488 nan 8.370 nan 0.000 0.567 63 F N 1.335 121.289 119.950 0.007 0.000 2.791 63 F HA 0.205 4.732 4.527 -0.000 0.000 0.308 63 F C 1.267 177.085 175.800 0.030 0.000 1.138 63 F CA -0.824 57.157 58.000 -0.032 0.000 1.294 63 F CB -0.550 38.415 39.000 -0.059 0.000 0.975 63 F HN 0.134 nan 8.300 nan 0.000 0.512 64 S N -0.776 115.079 115.700 0.258 0.000 2.596 64 S HA 0.574 5.044 4.470 -0.000 0.000 0.260 64 S C 0.229 174.993 174.600 0.273 0.000 1.336 64 S CA -0.376 58.032 58.200 0.347 0.000 0.993 64 S CB 1.805 65.319 63.200 0.523 0.000 0.923 64 S HN 0.120 nan 8.310 nan 0.000 0.567 65 S N 1.200 117.067 115.700 0.278 0.000 2.533 65 S HA 0.696 5.165 4.470 -0.000 0.000 0.271 65 S C -1.792 172.944 174.600 0.226 0.000 1.143 65 S CA -0.820 57.466 58.200 0.143 0.000 0.891 65 S CB 0.895 64.154 63.200 0.099 0.000 1.105 65 S HN 0.933 nan 8.310 nan 0.000 0.468 66 W N 1.351 122.711 121.300 0.101 0.000 3.137 66 W HA 0.791 5.451 4.660 -0.000 0.000 0.324 66 W C -1.624 174.940 176.519 0.075 0.000 1.253 66 W CA -0.742 56.649 57.345 0.077 0.000 1.183 66 W CB 0.947 30.443 29.460 0.061 0.000 1.424 66 W HN 0.643 nan 8.180 nan 0.000 0.566 67 S N 1.303 117.268 115.700 0.442 0.000 2.562 67 S HA 0.379 4.848 4.470 -0.000 0.000 0.274 67 S C -1.937 172.870 174.600 0.345 0.000 1.160 67 S CA -0.474 57.891 58.200 0.276 0.000 0.933 67 S CB 1.195 64.439 63.200 0.074 0.000 1.100 67 S HN 0.497 nan 8.310 nan 0.000 0.468 68 D N 2.170 122.781 120.400 0.352 0.000 2.364 68 D HA 0.588 5.228 4.640 -0.000 0.000 0.251 68 D C 0.767 177.168 176.300 0.168 0.000 1.282 68 D CA -0.005 54.126 54.000 0.218 0.000 0.927 68 D CB 0.531 41.424 40.800 0.155 0.000 1.267 68 D HN 0.886 nan 8.370 nan 0.000 0.531 69 G N 1.950 110.821 108.800 0.119 0.000 2.596 69 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.258 69 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.258 69 G C 1.300 176.251 174.900 0.085 0.000 1.207 69 G CA 0.368 45.522 45.100 0.089 0.000 0.954 69 G HN 1.036 nan 8.290 nan 0.000 0.551 70 S N 0.414 116.168 115.700 0.090 0.000 2.428 70 S HA 0.172 4.642 4.470 -0.000 0.000 0.230 70 S C 1.058 175.710 174.600 0.088 0.000 1.014 70 S CA 1.817 60.066 58.200 0.082 0.000 0.957 70 S CB 0.066 63.323 63.200 0.094 0.000 0.784 70 S HN 0.652 nan 8.310 nan 0.000 0.499 71 K N 2.392 122.871 120.400 0.131 0.000 2.258 71 K HA 0.416 4.736 4.320 -0.000 0.000 0.284 71 K C -0.505 176.108 176.600 0.021 0.000 1.051 71 K CA -0.153 56.231 56.287 0.162 0.000 0.923 71 K CB 1.003 33.715 32.500 0.354 0.000 1.046 71 K HN 0.490 nan 8.250 nan 0.000 0.474 72 S N 0.934 116.476 115.700 -0.263 0.000 2.595 72 S HA 0.895 5.364 4.470 -0.000 0.000 0.281 72 S C -0.296 173.667 174.600 -1.061 0.000 1.117 72 S CA -0.854 56.881 58.200 -0.775 0.000 0.873 72 S CB 2.253 65.231 63.200 -0.371 0.000 1.108 72 S HN 0.697 nan 8.310 nan 0.000 0.477 73 G N -1.160 106.662 108.800 -1.630 0.000 2.619 73 G HA2 0.860 4.820 3.960 -0.000 0.000 0.305 73 G HA3 0.860 4.820 3.960 -0.000 0.000 0.305 73 G C -0.222 174.321 174.900 -0.596 0.000 1.330 73 G CA -0.147 44.477 45.100 -0.793 0.000 0.789 73 G HN 2.131 nan 8.290 nan 0.000 0.487 74 G N -2.710 106.081 108.800 -0.016 0.000 2.528 74 G HA2 0.557 4.517 3.960 -0.000 0.000 0.681 74 G HA3 0.557 4.517 3.960 -0.000 0.000 0.681 74 G C 0.907 175.813 174.900 0.010 0.000 1.340 74 G CA 1.063 46.245 45.100 0.136 0.000 0.855 74 G HN 2.693 nan 8.290 nan 0.000 0.649 75 G N -0.254 108.594 108.800 0.080 0.000 2.157 75 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.248 75 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.248 75 G C 0.742 175.557 174.900 -0.142 0.000 0.979 75 G CA 1.223 46.323 45.100 0.000 0.000 0.650 75 G HN 1.370 nan 8.290 nan 0.000 0.529 76 E N -0.483 119.634 120.200 -0.137 0.000 2.435 76 E HA 0.403 4.753 4.350 -0.000 0.000 0.195 76 E C 2.088 178.649 176.600 -0.065 0.000 1.029 76 E CA 1.390 57.663 56.400 -0.212 0.000 0.865 76 E CB -0.015 29.383 29.700 -0.503 0.000 0.833 76 E HN 1.514 nan 8.360 nan 0.000 0.510 77 G N -0.403 108.377 108.800 -0.033 0.000 2.231 77 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.206 77 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.206 77 G C 0.618 175.450 174.900 -0.114 0.000 0.996 77 G CA -0.033 44.987 45.100 -0.133 0.000 0.645 77 G HN 0.274 nan 8.290 nan 0.000 0.498 78 Y N -0.739 119.798 120.300 0.395 0.000 2.578 78 Y HA 0.534 5.084 4.550 -0.000 0.000 0.297 78 Y C 1.143 177.400 175.900 0.595 0.000 1.176 78 Y CA 0.348 58.735 58.100 0.479 0.000 1.315 78 Y CB 0.228 38.974 38.460 0.476 0.000 1.031 78 Y HN 0.221 nan 8.280 nan 0.000 0.524 79 F N 1.222 121.385 119.950 0.355 0.000 2.566 79 F HA 0.236 4.763 4.527 -0.000 0.000 0.347 79 F C -0.157 175.704 175.800 0.103 0.000 1.515 79 F CA -2.066 56.059 58.000 0.208 0.000 1.103 79 F CB -0.070 39.070 39.000 0.232 0.000 1.385 79 F HN 0.007 nan 8.300 nan 0.000 0.560 80 W N 1.086 122.418 121.300 0.053 0.000 2.112 80 W HA 0.215 4.875 4.660 -0.000 0.000 0.349 80 W C 0.092 176.496 176.519 -0.192 0.000 1.289 80 W CA 0.094 57.375 57.345 -0.106 0.000 1.256 80 W CB -0.251 29.237 29.460 0.046 0.000 1.148 80 W HN 0.615 nan 8.180 nan 0.000 0.590 81 H N -2.624 116.374 119.070 -0.119 0.000 3.046 81 H HA 0.375 4.931 4.556 -0.000 0.000 0.262 81 H C -0.628 174.629 175.328 -0.119 0.000 1.044 81 H CA -0.221 55.667 56.048 -0.268 0.000 1.209 81 H CB 0.467 30.076 29.762 -0.255 0.000 1.507 81 H HN 0.177 nan 8.280 nan 0.000 0.507 82 D N -0.738 119.615 120.400 -0.079 0.000 2.596 82 D HA 0.160 4.800 4.640 -0.000 0.000 0.262 82 D C -0.488 175.676 176.300 -0.226 0.000 1.210 82 D CA -0.747 53.142 54.000 -0.186 0.000 0.873 82 D CB 1.307 41.966 40.800 -0.234 0.000 1.408 82 D HN 0.004 nan 8.370 nan 0.000 0.441 83 F N 0.200 119.906 119.950 -0.407 0.000 2.765 83 F HA 0.127 4.654 4.527 -0.000 0.000 0.302 83 F C 1.310 176.949 175.800 -0.269 0.000 1.111 83 F CA -0.484 57.138 58.000 -0.629 0.000 1.359 83 F CB -0.626 37.907 39.000 -0.777 0.000 1.097 83 F HN 0.081 nan 8.300 nan 0.000 0.577 84 N N 1.983 120.657 118.700 -0.043 0.000 2.454 84 N HA -0.083 4.657 4.740 -0.000 0.000 0.260 84 N C 0.908 176.408 175.510 -0.017 0.000 1.218 84 N CA 0.321 53.358 53.050 -0.023 0.000 0.904 84 N CB 0.783 39.257 38.487 -0.021 0.000 1.065 84 N HN 0.056 nan 8.380 nan 0.000 0.462 85 K N 2.379 122.778 120.400 -0.002 0.000 2.444 85 K HA 0.030 4.350 4.320 -0.000 0.000 0.193 85 K C -0.246 176.406 176.600 0.086 0.000 1.024 85 K CA 0.202 56.489 56.287 0.000 0.000 1.077 85 K CB -0.323 32.119 32.500 -0.096 0.000 0.833 85 K HN 0.502 nan 8.250 nan 0.000 0.517 86 N N 1.597 120.355 118.700 0.097 0.000 2.739 86 N HA 0.133 4.872 4.740 -0.000 0.000 0.266 86 N C 0.153 175.781 175.510 0.196 0.000 1.168 86 N CA -0.191 52.954 53.050 0.159 0.000 1.055 86 N CB 0.926 39.507 38.487 0.156 0.000 1.393 86 N HN 0.163 nan 8.380 nan 0.000 0.514 87 G N -0.024 108.885 108.800 0.181 0.000 3.119 87 G HA2 0.203 4.163 3.960 -0.000 0.000 0.206 87 G HA3 0.203 4.163 3.960 -0.000 0.000 0.206 87 G C 0.677 175.690 174.900 0.189 0.000 1.313 87 G CA -0.496 44.708 45.100 0.174 0.000 1.010 87 G HN 0.293 nan 8.290 nan 0.000 0.578 88 R N -0.981 119.550 120.500 0.052 0.000 2.307 88 R HA 0.057 4.397 4.340 -0.000 0.000 0.199 88 R C 1.455 177.528 176.300 -0.379 0.000 1.000 88 R CA 0.466 56.470 56.100 -0.160 0.000 1.023 88 R CB -0.122 30.004 30.300 -0.291 0.000 0.908 88 R HN 0.555 nan 8.270 nan 0.000 0.473 89 Y N -0.245 119.914 120.300 -0.236 0.000 2.490 89 Y HA 0.217 4.767 4.550 -0.000 0.000 0.285 89 Y C 1.529 177.110 175.900 -0.533 0.000 1.117 89 Y CA 0.720 58.511 58.100 -0.514 0.000 1.262 89 Y CB 0.632 38.565 38.460 -0.878 0.000 1.043 89 Y HN 0.153 nan 8.280 nan 0.000 0.553 90 G N -0.821 107.935 108.800 -0.073 0.000 2.369 90 G HA2 0.213 4.173 3.960 -0.000 0.000 0.293 90 G HA3 0.213 4.173 3.960 -0.000 0.000 0.293 90 G C -0.967 174.105 174.900 0.287 0.000 1.301 90 G CA -0.628 44.552 45.100 0.133 0.000 0.913 90 G HN 0.192 nan 8.290 nan 0.000 0.540 91 S N -0.766 115.087 115.700 0.256 0.000 2.624 91 S HA 0.386 4.856 4.470 -0.000 0.000 0.263 91 S C 1.098 175.823 174.600 0.208 0.000 1.287 91 S CA 0.786 59.108 58.200 0.203 0.000 0.990 91 S CB 1.705 64.987 63.200 0.136 0.000 0.950 91 S HN 0.821 nan 8.310 nan 0.000 0.561 92 D N 0.961 121.452 120.400 0.152 0.000 2.117 92 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 92 D C 2.022 178.393 176.300 0.118 0.000 0.987 92 D CA 1.537 55.623 54.000 0.143 0.000 0.829 92 D CB -0.440 40.449 40.800 0.148 0.000 0.961 92 D HN 0.693 nan 8.370 nan 0.000 0.460 93 A N 0.728 123.603 122.820 0.092 0.000 1.883 93 A HA -0.232 4.087 4.320 -0.000 0.000 0.217 93 A C 2.247 179.858 177.584 0.046 0.000 1.186 93 A CA 1.716 53.786 52.037 0.055 0.000 0.624 93 A CB -0.722 18.305 19.000 0.046 0.000 0.822 93 A HN 0.359 nan 8.150 nan 0.000 0.444 94 Q N -0.691 119.159 119.800 0.084 0.000 2.167 94 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 94 Q C 2.124 178.119 176.000 -0.010 0.000 0.970 94 Q CA 1.122 56.982 55.803 0.095 0.000 0.855 94 Q CB -0.269 28.591 28.738 0.204 0.000 0.911 94 Q HN 0.689 nan 8.270 nan 0.000 0.438 95 L N 0.638 121.776 121.223 -0.142 0.000 2.017 95 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 95 L C 2.281 179.049 176.870 -0.171 0.000 1.073 95 L CA 1.542 56.070 54.840 -0.520 0.000 0.745 95 L CB -0.122 41.629 42.059 -0.514 0.000 0.894 95 L HN 0.218 nan 8.230 nan 0.000 0.432 96 R N -0.593 119.890 120.500 -0.028 0.000 2.091 96 R HA -0.226 4.114 4.340 -0.000 0.000 0.238 96 R C 2.237 178.506 176.300 -0.051 0.000 1.136 96 R CA 1.761 57.841 56.100 -0.033 0.000 0.959 96 R CB -0.340 29.912 30.300 -0.081 0.000 0.856 96 R HN 0.518 nan 8.270 nan 0.000 0.437 97 Q N 0.069 119.843 119.800 -0.043 0.000 2.061 97 Q HA -0.153 4.186 4.340 -0.000 0.000 0.204 97 Q C 2.266 178.240 176.000 -0.044 0.000 0.984 97 Q CA 1.826 57.608 55.803 -0.035 0.000 0.846 97 Q CB -0.199 28.529 28.738 -0.016 0.000 0.902 97 Q HN 0.404 nan 8.270 nan 0.000 0.421 98 A N 0.930 123.715 122.820 -0.059 0.000 1.865 98 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 98 A C 2.287 179.827 177.584 -0.073 0.000 1.191 98 A CA 1.774 53.770 52.037 -0.069 0.000 0.623 98 A CB -1.032 17.918 19.000 -0.083 0.000 0.826 98 A HN 0.425 nan 8.150 nan 0.000 0.444 99 A N -1.275 121.502 122.820 -0.073 0.000 1.972 99 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 99 A C 2.435 179.994 177.584 -0.042 0.000 1.169 99 A CA 2.069 54.078 52.037 -0.047 0.000 0.635 99 A CB -0.755 18.264 19.000 0.032 0.000 0.810 99 A HN 0.486 nan 8.150 nan 0.000 0.446 100 S N -0.775 114.900 115.700 -0.042 0.000 2.357 100 S HA 0.059 4.528 4.470 -0.000 0.000 0.221 100 S C 2.245 176.823 174.600 -0.036 0.000 1.031 100 S CA 1.255 59.431 58.200 -0.039 0.000 0.982 100 S CB -0.401 62.775 63.200 -0.041 0.000 0.853 100 S HN 0.760 nan 8.310 nan 0.000 0.458 101 A N 1.826 124.623 122.820 -0.039 0.000 1.858 101 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 101 A C 2.040 179.603 177.584 -0.034 0.000 1.190 101 A CA 1.351 53.367 52.037 -0.036 0.000 0.617 101 A CB -0.930 18.046 19.000 -0.040 0.000 0.827 101 A HN 0.474 nan 8.150 nan 0.000 0.443 102 L N -0.104 121.094 121.223 -0.042 0.000 1.989 102 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 102 L C 2.741 179.590 176.870 -0.034 0.000 1.071 102 L CA 2.173 56.989 54.840 -0.039 0.000 0.749 102 L CB -1.832 40.193 42.059 -0.057 0.000 0.890 102 L HN 0.436 nan 8.230 nan 0.000 0.431 103 G N -1.421 107.355 108.800 -0.041 0.000 2.422 103 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 103 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 103 G C 1.603 176.488 174.900 -0.025 0.000 1.140 103 G CA 0.725 45.804 45.100 -0.036 0.000 0.775 103 G HN 0.531 nan 8.290 nan 0.000 0.545 104 G N 0.972 109.758 108.800 -0.023 0.000 2.402 104 G HA2 0.096 4.056 3.960 -0.000 0.000 0.216 104 G HA3 0.096 4.056 3.960 -0.000 0.000 0.216 104 G C 1.834 176.725 174.900 -0.014 0.000 1.162 104 G CA 1.217 46.306 45.100 -0.018 0.000 0.777 104 G HN 0.625 nan 8.290 nan 0.000 0.539 105 A N -0.261 122.551 122.820 -0.013 0.000 2.235 105 A HA 0.453 4.773 4.320 -0.000 0.000 0.208 105 A C 1.985 179.569 177.584 -0.001 0.000 1.172 105 A CA 1.305 53.339 52.037 -0.006 0.000 0.786 105 A CB -0.562 18.437 19.000 -0.002 0.000 0.804 105 A HN 1.627 nan 8.150 nan 0.000 0.479 106 G N -1.852 106.944 108.800 -0.006 0.000 2.141 106 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.242 106 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.242 106 G C 0.081 174.977 174.900 -0.007 0.000 0.982 106 G CA 0.114 45.210 45.100 -0.005 0.000 0.662 106 G HN 0.810 nan 8.290 nan 0.000 0.527 107 V N 1.639 121.548 119.914 -0.009 0.000 2.364 107 V HA 0.337 4.457 4.120 -0.000 0.000 0.272 107 V C 0.948 177.009 176.094 -0.054 0.000 1.036 107 V CA -0.644 61.649 62.300 -0.011 0.000 0.880 107 V CB 1.292 33.125 31.823 0.016 0.000 0.991 107 V HN 0.339 nan 8.190 nan 0.000 0.460 108 K N 2.954 123.302 120.400 -0.087 0.000 2.414 108 K HA 0.319 4.638 4.320 -0.000 0.000 0.272 108 K C -0.166 176.335 176.600 -0.166 0.000 0.993 108 K CA -0.116 56.087 56.287 -0.140 0.000 0.964 108 K CB 1.268 33.642 32.500 -0.211 0.000 0.925 108 K HN 0.613 nan 8.250 nan 0.000 0.487 109 V N 3.271 123.055 119.914 -0.216 0.000 2.384 109 V HA 0.427 4.546 4.120 -0.000 0.000 0.287 109 V C -0.798 175.030 176.094 -0.442 0.000 1.020 109 V CA -0.779 61.324 62.300 -0.329 0.000 0.850 109 V CB 0.666 32.266 31.823 -0.372 0.000 0.987 109 V HN 0.540 nan 8.190 nan 0.000 0.436 110 L N 6.879 127.870 121.223 -0.387 0.000 2.287 110 L HA 0.565 4.904 4.340 -0.000 0.000 0.287 110 L C -0.915 175.723 176.870 -0.386 0.000 1.022 110 L CA -0.536 54.100 54.840 -0.341 0.000 0.814 110 L CB 1.333 43.325 42.059 -0.112 0.000 1.217 110 L HN 0.628 nan 8.230 nan 0.000 0.420 111 Y N 0.834 120.996 120.300 -0.230 0.000 2.334 111 Y HA 0.210 4.759 4.550 -0.000 0.000 0.328 111 Y C 0.446 176.260 175.900 -0.144 0.000 1.130 111 Y CA -0.512 57.498 58.100 -0.151 0.000 1.163 111 Y CB 1.079 39.430 38.460 -0.181 0.000 1.207 111 Y HN 0.451 nan 8.280 nan 0.000 0.471 112 D N 2.624 123.038 120.400 0.022 0.000 2.317 112 D HA 0.317 4.957 4.640 -0.000 0.000 0.252 112 D C -1.106 174.975 176.300 -0.365 0.000 1.174 112 D CA 0.032 53.999 54.000 -0.055 0.000 0.866 112 D CB 0.832 41.748 40.800 0.193 0.000 1.127 112 D HN 0.364 nan 8.370 nan 0.000 0.467 113 V N 1.548 121.202 119.914 -0.433 0.000 2.604 113 V HA 0.600 4.720 4.120 -0.000 0.000 0.305 113 V C -0.292 175.651 176.094 -0.250 0.000 1.043 113 V CA -0.878 61.009 62.300 -0.689 0.000 0.888 113 V CB 1.880 33.266 31.823 -0.728 0.000 0.995 113 V HN 0.199 nan 8.190 nan 0.000 0.429 114 V N 5.863 125.717 119.914 -0.101 0.000 2.235 114 V HA 0.364 4.484 4.120 -0.000 0.000 0.266 114 V C -1.750 174.552 176.094 0.347 0.000 1.055 114 V CA -1.028 61.427 62.300 0.257 0.000 0.844 114 V CB 1.029 33.097 31.823 0.408 0.000 1.097 114 V HN 0.860 nan 8.190 nan 0.000 0.453 115 P HA 0.018 nan 4.420 nan 0.000 0.236 115 P C 1.334 178.545 177.300 -0.148 0.000 1.177 115 P CA 0.637 63.341 63.100 -0.660 0.000 0.773 115 P CB 0.366 31.431 31.700 -1.057 0.000 0.878 116 N N -0.032 118.761 118.700 0.154 0.000 2.188 116 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 116 N C 0.689 176.407 175.510 0.348 0.000 1.018 116 N CA 0.780 54.061 53.050 0.385 0.000 0.858 116 N CB 0.003 38.899 38.487 0.682 0.000 0.989 116 N HN 0.255 nan 8.380 nan 0.000 0.426 117 H N -2.812 116.448 119.070 0.316 0.000 2.918 117 H HA 0.416 4.972 4.556 -0.000 0.000 0.303 117 H C -1.029 174.236 175.328 -0.106 0.000 1.380 117 H CA -1.005 55.161 56.048 0.197 0.000 1.134 117 H CB 0.644 30.541 29.762 0.225 0.000 1.842 117 H HN 0.078 nan 8.280 nan 0.000 0.533 118 M N -0.138 119.312 119.600 -0.250 0.000 2.682 118 M HA 0.356 4.836 4.480 -0.000 0.000 0.272 118 M C -1.684 174.061 176.300 -0.924 0.000 1.232 118 M CA -0.775 53.906 55.300 -1.032 0.000 0.849 118 M CB 2.672 34.437 32.600 -1.391 0.000 1.695 118 M HN 0.562 nan 8.290 nan 0.000 0.481 119 N N 1.313 119.325 118.700 -1.146 0.000 2.892 119 N HA 0.079 4.818 4.740 -0.000 0.000 0.300 119 N C 0.913 176.214 175.510 -0.348 0.000 1.211 119 N CA -0.106 52.365 53.050 -0.966 0.000 1.158 119 N CB 0.375 38.516 38.487 -0.578 0.000 1.455 119 N HN 0.679 nan 8.380 nan 0.000 0.524 120 R N 1.684 122.011 120.500 -0.288 0.000 2.119 120 R HA -0.152 4.188 4.340 -0.000 0.000 0.246 120 R C 1.744 177.962 176.300 -0.136 0.000 1.146 120 R CA 1.992 57.971 56.100 -0.202 0.000 0.962 120 R CB -0.264 29.777 30.300 -0.433 0.000 0.863 120 R HN 0.487 nan 8.270 nan 0.000 0.442 121 G N -1.198 107.558 108.800 -0.073 0.000 2.920 121 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.208 121 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.208 121 G C -0.185 174.705 174.900 -0.017 0.000 1.159 121 G CA -0.396 44.683 45.100 -0.035 0.000 0.784 121 G HN 0.313 nan 8.290 nan 0.000 0.535 122 Y N 2.806 123.040 120.300 -0.111 0.000 2.605 122 Y HA 0.150 4.700 4.550 -0.000 0.000 0.336 122 Y C -0.645 175.172 175.900 -0.138 0.000 1.111 122 Y CA -2.324 55.686 58.100 -0.151 0.000 1.422 122 Y CB 1.411 39.696 38.460 -0.291 0.000 1.193 122 Y HN 0.018 nan 8.280 nan 0.000 0.526 123 P HA -0.167 nan 4.420 nan 0.000 0.215 123 P C -0.201 176.901 177.300 -0.330 0.000 1.157 123 P CA 1.371 64.217 63.100 -0.423 0.000 0.863 123 P CB 0.314 31.767 31.700 -0.412 0.000 0.787 124 D N 0.271 120.402 120.400 -0.450 0.000 2.460 124 D HA 0.285 4.925 4.640 -0.000 0.000 0.232 124 D C -0.410 175.982 176.300 0.153 0.000 1.079 124 D CA -0.613 53.341 54.000 -0.078 0.000 0.864 124 D CB 0.315 41.094 40.800 -0.034 0.000 1.048 124 D HN 0.133 nan 8.370 nan 0.000 0.523 125 K N 1.425 121.901 120.400 0.126 0.000 2.556 125 K HA 0.414 4.733 4.320 -0.000 0.000 0.274 125 K C -0.126 176.518 176.600 0.074 0.000 0.966 125 K CA -0.849 55.563 56.287 0.208 0.000 0.865 125 K CB 1.337 33.998 32.500 0.268 0.000 1.444 125 K HN 0.003 nan 8.250 nan 0.000 0.433 126 E N 0.716 120.937 120.200 0.034 0.000 2.442 126 E HA 0.137 4.487 4.350 -0.000 0.000 0.195 126 E C -0.054 176.476 176.600 -0.117 0.000 1.030 126 E CA 0.400 56.775 56.400 -0.042 0.000 0.869 126 E CB 0.081 29.746 29.700 -0.059 0.000 0.857 126 E HN 0.368 nan 8.360 nan 0.000 0.505 127 I N 1.856 122.338 120.570 -0.147 0.000 2.382 127 I HA 0.201 4.370 4.170 -0.000 0.000 0.286 127 I C -0.977 175.049 176.117 -0.152 0.000 1.002 127 I CA -0.588 60.571 61.300 -0.234 0.000 1.135 127 I CB 1.364 39.122 38.000 -0.403 0.000 1.288 127 I HN -0.124 nan 8.210 nan 0.000 0.448 128 N N 7.380 125.995 118.700 -0.140 0.000 2.448 128 N HA 0.543 5.283 4.740 -0.000 0.000 0.279 128 N C -1.341 174.120 175.510 -0.083 0.000 1.025 128 N CA -0.487 52.526 53.050 -0.061 0.000 0.898 128 N CB 1.889 40.357 38.487 -0.030 0.000 1.303 128 N HN 0.396 nan 8.380 nan 0.000 0.495 129 L N 3.424 124.650 121.223 0.005 0.000 2.294 129 L HA 0.593 4.933 4.340 -0.000 0.000 0.283 129 L C -1.998 175.122 176.870 0.416 0.000 1.015 129 L CA -1.780 53.049 54.840 -0.018 0.000 0.831 129 L CB 1.271 43.080 42.059 -0.416 0.000 1.217 129 L HN 0.304 nan 8.230 nan 0.000 0.420 130 P HA 0.223 nan 4.420 nan 0.000 0.274 130 P C -0.600 176.996 177.300 0.493 0.000 1.237 130 P CA -0.421 62.884 63.100 0.342 0.000 0.793 130 P CB 1.407 33.246 31.700 0.233 0.000 0.977 131 A N 0.582 123.577 122.820 0.291 0.000 2.332 131 A HA 0.527 4.846 4.320 -0.000 0.000 0.258 131 A C 1.303 178.988 177.584 0.169 0.000 1.087 131 A CA 0.306 52.488 52.037 0.241 0.000 0.802 131 A CB -0.930 18.114 19.000 0.074 0.000 1.042 131 A HN 0.880 nan 8.150 nan 0.000 0.489 132 G N -0.394 108.486 108.800 0.133 0.000 2.159 132 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.256 132 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.256 132 G C 0.417 175.312 174.900 -0.009 0.000 0.977 132 G CA 0.679 45.814 45.100 0.059 0.000 0.652 132 G HN 0.772 nan 8.290 nan 0.000 0.531 133 Q N -0.807 118.935 119.800 -0.097 0.000 2.189 133 Q HA 0.401 4.741 4.340 -0.000 0.000 0.223 133 Q C 1.631 177.380 176.000 -0.417 0.000 0.828 133 Q CA 0.438 56.036 55.803 -0.341 0.000 0.967 133 Q CB 1.239 29.599 28.738 -0.630 0.000 1.139 133 Q HN 1.511 nan 8.270 nan 0.000 0.497 134 G N 1.044 109.734 108.800 -0.184 0.000 2.132 134 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.228 134 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.228 134 G C 0.248 175.157 174.900 0.015 0.000 1.000 134 G CA 0.038 45.126 45.100 -0.020 0.000 0.693 134 G HN 0.304 nan 8.290 nan 0.000 0.515 135 F N -1.042 118.892 119.950 -0.027 0.000 2.416 135 F HA 0.370 4.897 4.527 -0.000 0.000 0.296 135 F C 1.478 176.994 175.800 -0.474 0.000 1.099 135 F CA -0.148 57.623 58.000 -0.381 0.000 1.427 135 F CB -0.070 38.544 39.000 -0.644 0.000 1.079 135 F HN 0.297 nan 8.300 nan 0.000 0.536 136 W N -0.197 121.240 121.300 0.228 0.000 2.639 136 W HA 0.463 5.123 4.660 -0.000 0.000 0.347 136 W C 1.667 178.280 176.519 0.157 0.000 1.067 136 W CA -1.024 56.427 57.345 0.177 0.000 1.218 136 W CB 0.809 30.350 29.460 0.136 0.000 1.393 136 W HN -0.394 nan 8.180 nan 0.000 0.557 137 R N 1.619 122.378 120.500 0.433 0.000 2.081 137 R HA -0.231 4.108 4.340 -0.000 0.000 0.235 137 R C 1.509 177.956 176.300 0.245 0.000 1.131 137 R CA 2.165 58.444 56.100 0.299 0.000 0.960 137 R CB -0.337 30.136 30.300 0.289 0.000 0.856 137 R HN 0.648 nan 8.270 nan 0.000 0.436 138 N N 0.199 119.051 118.700 0.253 0.000 2.515 138 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 138 N C 0.168 175.772 175.510 0.156 0.000 1.182 138 N CA 0.774 53.922 53.050 0.163 0.000 0.879 138 N CB -0.069 38.481 38.487 0.105 0.000 0.984 138 N HN 0.200 nan 8.380 nan 0.000 0.453 139 D N -0.297 120.228 120.400 0.209 0.000 2.347 139 D HA 0.058 4.698 4.640 -0.000 0.000 0.215 139 D C -0.065 176.304 176.300 0.115 0.000 0.976 139 D CA 0.274 54.374 54.000 0.168 0.000 0.884 139 D CB 0.166 41.078 40.800 0.187 0.000 0.915 139 D HN 0.293 nan 8.370 nan 0.000 0.526 140 c N -0.258 118.416 118.600 0.122 0.000 2.668 140 c HA 0.794 5.364 4.570 -0.000 0.000 0.355 140 c C 0.261 174.404 174.090 0.088 0.000 1.277 140 c CA -1.238 55.150 56.329 0.098 0.000 1.787 140 c CB 1.412 43.984 42.510 0.105 0.000 2.233 140 c HN 0.231 nan 8.230 nan 0.000 0.495 141 A N 1.163 124.028 122.820 0.075 0.000 2.409 141 A HA 0.435 4.755 4.320 -0.000 0.000 0.267 141 A C -0.447 177.186 177.584 0.081 0.000 1.127 141 A CA 0.470 52.546 52.037 0.065 0.000 0.795 141 A CB -0.093 18.937 19.000 0.050 0.000 1.061 141 A HN 0.819 nan 8.150 nan 0.000 0.502 142 D N 3.380 123.825 120.400 0.075 0.000 2.458 142 D HA 0.425 5.065 4.640 -0.000 0.000 0.258 142 D C -1.334 175.005 176.300 0.065 0.000 1.134 142 D CA -1.418 52.633 54.000 0.085 0.000 0.915 142 D CB 0.998 41.851 40.800 0.087 0.000 1.028 142 D HN 0.284 nan 8.370 nan 0.000 0.508 143 P HA 0.165 nan 4.420 nan 0.000 0.212 143 P C 0.517 177.843 177.300 0.043 0.000 1.180 143 P CA 0.493 63.619 63.100 0.043 0.000 0.906 143 P CB 0.347 32.067 31.700 0.033 0.000 0.782 144 G N -1.814 107.030 108.800 0.073 0.000 2.815 144 G HA2 0.184 4.144 3.960 -0.000 0.000 0.305 144 G HA3 0.184 4.144 3.960 -0.000 0.000 0.305 144 G C -1.372 173.593 174.900 0.107 0.000 1.277 144 G CA -0.617 44.522 45.100 0.065 0.000 0.795 144 G HN 0.151 nan 8.290 nan 0.000 0.528 145 N N 0.062 118.806 118.700 0.073 0.000 2.819 145 N HA 0.292 5.032 4.740 -0.000 0.000 0.284 145 N C -1.300 174.282 175.510 0.121 0.000 1.196 145 N CA -0.079 53.009 53.050 0.063 0.000 1.114 145 N CB -0.037 38.445 38.487 -0.008 0.000 1.437 145 N HN 0.431 nan 8.380 nan 0.000 0.518 146 Y N 2.412 122.724 120.300 0.021 0.000 2.592 146 Y HA 0.374 4.923 4.550 -0.000 0.000 0.334 146 Y C -2.739 173.206 175.900 0.075 0.000 1.136 146 Y CA -1.958 56.165 58.100 0.039 0.000 1.042 146 Y CB 1.598 40.090 38.460 0.054 0.000 1.325 146 Y HN 0.310 nan 8.280 nan 0.000 0.457 147 P HA 0.113 nan 4.420 nan 0.000 0.264 147 P C -1.079 176.327 177.300 0.176 0.000 1.193 147 P CA 0.327 63.377 63.100 -0.082 0.000 0.763 147 P CB 0.427 31.997 31.700 -0.217 0.000 0.810 148 N N 1.696 120.500 118.700 0.173 0.000 2.879 148 N HA 0.191 4.931 4.740 -0.000 0.000 0.329 148 N C 0.246 175.845 175.510 0.148 0.000 1.337 148 N CA -0.292 52.869 53.050 0.185 0.000 0.844 148 N CB 0.040 38.629 38.487 0.169 0.000 1.236 148 N HN 0.070 nan 8.380 nan 0.000 0.601 149 D N -0.839 119.636 120.400 0.126 0.000 2.347 149 D HA 0.088 4.728 4.640 -0.000 0.000 0.213 149 D C 0.268 176.631 176.300 0.105 0.000 0.985 149 D CA 0.543 54.605 54.000 0.102 0.000 0.879 149 D CB -0.140 40.708 40.800 0.080 0.000 0.919 149 D HN 0.411 nan 8.370 nan 0.000 0.526 150 c N 0.688 119.366 118.600 0.130 0.000 2.884 150 c HA 0.222 4.792 4.570 -0.000 0.000 0.287 150 c C 0.137 174.336 174.090 0.181 0.000 1.310 150 c CA -0.529 55.891 56.329 0.152 0.000 1.725 150 c CB -0.341 42.269 42.510 0.168 0.000 2.060 150 c HN 0.118 nan 8.230 nan 0.000 0.618 151 D N 0.505 121.008 120.400 0.172 0.000 2.301 151 D HA 0.081 4.721 4.640 -0.000 0.000 0.203 151 D C -0.578 175.818 176.300 0.161 0.000 1.300 151 D CA -0.052 54.068 54.000 0.198 0.000 0.899 151 D CB 0.553 41.492 40.800 0.230 0.000 1.597 151 D HN 0.214 nan 8.370 nan 0.000 0.538 152 D N 1.772 122.265 120.400 0.155 0.000 2.344 152 D HA 0.328 4.968 4.640 -0.000 0.000 0.242 152 D C 0.765 177.116 176.300 0.086 0.000 1.159 152 D CA -0.186 53.877 54.000 0.104 0.000 0.859 152 D CB 0.217 41.072 40.800 0.092 0.000 0.925 152 D HN 0.366 nan 8.370 nan 0.000 0.510 153 G N -0.993 107.876 108.800 0.114 0.000 2.921 153 G HA2 0.371 4.331 3.960 -0.000 0.000 0.291 153 G HA3 0.371 4.331 3.960 -0.000 0.000 0.291 153 G C -1.001 173.940 174.900 0.068 0.000 1.370 153 G CA -0.816 44.329 45.100 0.074 0.000 0.847 153 G HN -0.046 nan 8.290 nan 0.000 0.532 154 D N -0.068 120.361 120.400 0.049 0.000 2.393 154 D HA 0.345 4.985 4.640 -0.000 0.000 0.246 154 D C 0.804 177.266 176.300 0.271 0.000 1.275 154 D CA 0.048 54.096 54.000 0.080 0.000 0.979 154 D CB 0.714 41.502 40.800 -0.021 0.000 1.101 154 D HN 0.574 nan 8.370 nan 0.000 0.505 155 R N -0.554 120.103 120.500 0.263 0.000 2.828 155 R HA 0.507 4.847 4.340 -0.000 0.000 0.264 155 R C -0.901 175.605 176.300 0.344 0.000 1.022 155 R CA -0.780 55.502 56.100 0.303 0.000 1.021 155 R CB 0.661 31.066 30.300 0.174 0.000 1.163 155 R HN 0.314 nan 8.270 nan 0.000 0.494 156 F N 3.576 123.545 119.950 0.032 0.000 2.371 156 F HA 0.328 4.855 4.527 -0.000 0.000 0.363 156 F C 0.875 176.565 175.800 -0.184 0.000 1.122 156 F CA -0.590 57.247 58.000 -0.272 0.000 1.129 156 F CB -0.273 38.318 39.000 -0.681 0.000 1.173 156 F HN 0.838 nan 8.300 nan 0.000 0.489 157 I N 3.083 123.209 120.570 -0.741 0.000 4.906 157 I HA -0.463 3.707 4.170 -0.000 0.000 0.038 157 I C 1.928 177.852 176.117 -0.321 0.000 0.635 157 I CA 1.497 62.414 61.300 -0.638 0.000 0.214 157 I CB -1.544 35.880 38.000 -0.959 0.000 0.324 157 I HN 0.606 nan 8.210 nan 0.000 0.150 158 G N 0.008 108.637 108.800 -0.284 0.000 2.422 158 G HA2 0.253 4.213 3.960 -0.000 0.000 0.218 158 G HA3 0.253 4.213 3.960 -0.000 0.000 0.218 158 G C 1.226 176.097 174.900 -0.048 0.000 1.140 158 G CA 1.537 46.555 45.100 -0.137 0.000 0.775 158 G HN 1.890 nan 8.290 nan 0.000 0.545 159 G N 0.725 109.521 108.800 -0.006 0.000 2.175 159 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 159 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 159 G C 0.938 175.920 174.900 0.137 0.000 0.982 159 G CA 0.889 46.054 45.100 0.108 0.000 0.641 159 G HN 0.636 nan 8.290 nan 0.000 0.527 160 D N 0.406 120.855 120.400 0.082 0.000 2.348 160 D HA 0.310 4.950 4.640 -0.000 0.000 0.216 160 D C 1.842 178.175 176.300 0.055 0.000 0.970 160 D CA 1.137 55.164 54.000 0.044 0.000 0.889 160 D CB -0.299 40.495 40.800 -0.010 0.000 0.912 160 D HN 0.889 nan 8.370 nan 0.000 0.524 161 A N 0.091 123.038 122.820 0.211 0.000 2.431 161 A HA 0.160 4.480 4.320 -0.000 0.000 0.239 161 A C -0.018 177.890 177.584 0.541 0.000 1.230 161 A CA -0.426 51.802 52.037 0.318 0.000 0.928 161 A CB 0.113 19.371 19.000 0.430 0.000 1.006 161 A HN -0.071 nan 8.150 nan 0.000 0.520 162 D N 0.395 121.093 120.400 0.498 0.000 2.390 162 D HA 0.435 5.075 4.640 -0.000 0.000 0.249 162 D C -0.160 176.462 176.300 0.538 0.000 1.144 162 D CA 0.498 54.800 54.000 0.504 0.000 0.880 162 D CB 0.824 41.869 40.800 0.408 0.000 1.182 162 D HN 0.250 nan 8.370 nan 0.000 0.451 163 L N 2.452 123.898 121.223 0.373 0.000 2.379 163 L HA 0.267 4.607 4.340 -0.000 0.000 0.269 163 L C 0.725 177.727 176.870 0.220 0.000 1.084 163 L CA -0.751 54.172 54.840 0.138 0.000 0.802 163 L CB 0.677 42.788 42.059 0.087 0.000 1.175 163 L HN 0.316 nan 8.230 nan 0.000 0.448 164 N N 0.504 119.298 118.700 0.157 0.000 2.807 164 N HA -0.009 4.731 4.740 -0.000 0.000 0.259 164 N C 1.029 176.698 175.510 0.265 0.000 1.149 164 N CA -0.046 53.137 53.050 0.221 0.000 1.042 164 N CB 0.531 39.148 38.487 0.217 0.000 1.367 164 N HN 0.687 nan 8.380 nan 0.000 0.516 165 T N -1.223 113.510 114.554 0.299 0.000 2.977 165 T HA -0.047 4.303 4.350 -0.000 0.000 0.271 165 T C 1.633 176.537 174.700 0.340 0.000 1.105 165 T CA 0.995 63.324 62.100 0.382 0.000 1.116 165 T CB -0.192 68.885 68.868 0.349 0.000 0.878 165 T HN 0.324 nan 8.240 nan 0.000 0.509 166 G N -0.244 108.699 108.800 0.238 0.000 2.777 166 G HA2 0.071 4.031 3.960 -0.000 0.000 0.211 166 G HA3 0.071 4.031 3.960 -0.000 0.000 0.211 166 G C 0.352 175.354 174.900 0.170 0.000 1.149 166 G CA -0.426 44.760 45.100 0.143 0.000 0.785 166 G HN 0.752 nan 8.290 nan 0.000 0.536 167 H N 1.278 120.438 119.070 0.150 0.000 2.929 167 H HA 0.178 4.734 4.556 -0.000 0.000 0.317 167 H C -1.109 174.324 175.328 0.176 0.000 1.031 167 H CA -1.274 54.858 56.048 0.140 0.000 1.466 167 H CB 1.625 31.502 29.762 0.191 0.000 1.482 167 H HN -0.073 nan 8.280 nan 0.000 0.561 168 P HA -0.279 nan 4.420 nan 0.000 0.218 168 P C 1.190 178.723 177.300 0.388 0.000 1.152 168 P CA 1.697 64.932 63.100 0.224 0.000 0.857 168 P CB 0.135 31.864 31.700 0.049 0.000 0.787 169 Q N -0.647 119.522 119.800 0.616 0.000 2.187 169 Q HA -0.075 4.265 4.340 -0.000 0.000 0.199 169 Q C 1.780 177.856 176.000 0.127 0.000 0.957 169 Q CA 1.085 57.080 55.803 0.321 0.000 0.857 169 Q CB -0.254 28.671 28.738 0.312 0.000 0.929 169 Q HN 0.035 nan 8.270 nan 0.000 0.453 170 V N 0.362 120.389 119.914 0.190 0.000 2.407 170 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 170 V C 1.965 178.224 176.094 0.275 0.000 1.041 170 V CA 1.760 64.102 62.300 0.070 0.000 1.040 170 V CB -0.838 31.058 31.823 0.121 0.000 0.671 170 V HN 0.482 nan 8.190 nan 0.000 0.455 171 Y N 2.145 122.644 120.300 0.331 0.000 2.081 171 Y HA -0.223 4.327 4.550 -0.000 0.000 0.280 171 Y C 2.356 178.511 175.900 0.426 0.000 1.163 171 Y CA 2.053 60.431 58.100 0.463 0.000 1.135 171 Y CB -0.878 37.699 38.460 0.195 0.000 0.970 171 Y HN 0.199 nan 8.280 nan 0.000 0.498 172 G N 0.382 109.375 108.800 0.321 0.000 2.442 172 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 172 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 172 G C 1.764 176.633 174.900 -0.051 0.000 1.141 172 G CA 1.023 46.217 45.100 0.157 0.000 0.763 172 G HN 0.546 nan 8.290 nan 0.000 0.554 173 M N -0.739 118.787 119.600 -0.124 0.000 2.117 173 M HA 0.020 4.500 4.480 -0.000 0.000 0.262 173 M C 2.247 178.279 176.300 -0.448 0.000 1.065 173 M CA 1.453 56.581 55.300 -0.287 0.000 1.114 173 M CB -0.183 32.168 32.600 -0.415 0.000 1.361 173 M HN 0.198 nan 8.290 nan 0.000 0.408 174 F N 0.226 119.915 119.950 -0.434 0.000 2.113 174 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 174 F C 2.735 177.659 175.800 -1.460 0.000 1.103 174 F CA 1.340 58.692 58.000 -1.081 0.000 1.248 174 F CB -0.989 37.295 39.000 -1.192 0.000 0.999 174 F HN 0.167 nan 8.300 nan 0.000 0.475 175 R N 0.901 121.008 120.500 -0.654 0.000 2.112 175 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 175 R C 1.703 177.829 176.300 -0.289 0.000 1.137 175 R CA 2.363 58.251 56.100 -0.354 0.000 0.944 175 R CB -0.842 29.381 30.300 -0.128 0.000 0.857 175 R HN 0.218 nan 8.270 nan 0.000 0.435 176 D N 0.003 120.242 120.400 -0.269 0.000 2.144 176 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 176 D C 1.838 177.969 176.300 -0.283 0.000 0.984 176 D CA 1.062 54.946 54.000 -0.192 0.000 0.834 176 D CB -0.235 40.480 40.800 -0.141 0.000 0.955 176 D HN 0.262 nan 8.370 nan 0.000 0.465 177 E N -0.011 119.865 120.200 -0.541 0.000 2.106 177 E HA -0.124 4.225 4.350 -0.000 0.000 0.192 177 E C 1.726 178.124 176.600 -0.337 0.000 0.984 177 E CA 0.717 56.724 56.400 -0.655 0.000 0.806 177 E CB -0.306 28.553 29.700 -1.402 0.000 0.750 177 E HN 0.153 nan 8.360 nan 0.000 0.458 178 F N 0.380 120.134 119.950 -0.327 0.000 2.186 178 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 178 F C 2.398 178.203 175.800 0.009 0.000 1.090 178 F CA 1.484 59.306 58.000 -0.297 0.000 1.307 178 F CB -1.266 37.410 39.000 -0.540 0.000 1.019 178 F HN 0.017 nan 8.300 nan 0.000 0.489 179 T N -0.327 114.315 114.554 0.147 0.000 2.821 179 T HA -0.186 4.163 4.350 -0.000 0.000 0.267 179 T C 1.983 176.754 174.700 0.117 0.000 1.046 179 T CA 1.329 63.514 62.100 0.141 0.000 1.139 179 T CB -0.477 68.441 68.868 0.083 0.000 0.871 179 T HN 0.364 nan 8.240 nan 0.000 0.454 180 N N 0.686 119.425 118.700 0.064 0.000 2.084 180 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 180 N C 1.822 177.450 175.510 0.197 0.000 1.030 180 N CA 0.946 54.047 53.050 0.086 0.000 0.849 180 N CB -0.116 38.381 38.487 0.017 0.000 1.012 180 N HN 0.112 nan 8.380 nan 0.000 0.423 181 L N 1.977 123.302 121.223 0.170 0.000 2.079 181 L HA -0.078 4.261 4.340 -0.000 0.000 0.210 181 L C 2.542 179.565 176.870 0.255 0.000 1.081 181 L CA 1.369 56.311 54.840 0.169 0.000 0.752 181 L CB -0.983 41.128 42.059 0.087 0.000 0.896 181 L HN 0.183 nan 8.230 nan 0.000 0.433 182 R N -1.256 119.396 120.500 0.253 0.000 2.073 182 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 182 R C 2.405 178.776 176.300 0.118 0.000 1.120 182 R CA 1.450 57.660 56.100 0.185 0.000 0.967 182 R CB -0.096 30.323 30.300 0.199 0.000 0.862 182 R HN 0.517 nan 8.270 nan 0.000 0.436 183 S N -0.487 115.276 115.700 0.105 0.000 2.446 183 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 183 S C 1.517 176.105 174.600 -0.020 0.000 1.016 183 S CA 0.503 58.730 58.200 0.044 0.000 0.943 183 S CB 0.332 63.556 63.200 0.041 0.000 0.786 183 S HN 0.315 nan 8.310 nan 0.000 0.508 184 Q N -1.361 118.402 119.800 -0.061 0.000 2.211 184 Q HA 0.265 4.605 4.340 -0.000 0.000 0.242 184 Q C -0.130 175.498 176.000 -0.620 0.000 0.825 184 Q CA 0.128 55.733 55.803 -0.330 0.000 0.951 184 Q CB 0.571 29.013 28.738 -0.494 0.000 1.130 184 Q HN 0.719 nan 8.270 nan 0.000 0.496 185 Y N -0.539 119.752 120.300 -0.016 0.000 2.641 185 Y HA 0.315 4.865 4.550 -0.000 0.000 0.248 185 Y C 1.156 177.123 175.900 0.112 0.000 1.170 185 Y CA 0.000 58.102 58.100 0.003 0.000 1.201 185 Y CB 1.252 39.631 38.460 -0.136 0.000 1.232 185 Y HN 0.130 nan 8.280 nan 0.000 0.537 186 G N 1.226 110.109 108.800 0.138 0.000 2.283 186 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 186 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 186 G C 0.450 175.405 174.900 0.092 0.000 1.029 186 G CA 0.156 45.308 45.100 0.086 0.000 0.840 186 G HN 0.668 nan 8.290 nan 0.000 0.505 187 A N -0.510 122.418 122.820 0.181 0.000 2.540 187 A HA 0.577 4.897 4.320 -0.000 0.000 0.239 187 A C 1.555 179.061 177.584 -0.130 0.000 1.061 187 A CA 1.243 53.297 52.037 0.029 0.000 0.758 187 A CB 0.597 19.615 19.000 0.030 0.000 0.991 187 A HN 1.585 nan 8.150 nan 0.000 0.502 188 G N 0.989 109.646 108.800 -0.239 0.000 3.192 188 G HA2 0.538 4.498 3.960 -0.000 0.000 0.239 188 G HA3 0.538 4.498 3.960 -0.000 0.000 0.239 188 G C 0.546 175.289 174.900 -0.263 0.000 1.084 188 G CA 0.744 45.721 45.100 -0.205 0.000 0.784 188 G HN 1.857 nan 8.290 nan 0.000 0.540 189 G N -0.891 107.598 108.800 -0.519 0.000 2.341 189 G HA2 0.412 4.372 3.960 -0.000 0.000 0.293 189 G HA3 0.412 4.372 3.960 -0.000 0.000 0.293 189 G C -1.845 172.465 174.900 -0.983 0.000 1.298 189 G CA -1.020 43.747 45.100 -0.556 0.000 0.868 189 G HN 0.174 nan 8.290 nan 0.000 0.540 190 F N -0.368 119.512 119.950 -0.117 0.000 2.599 190 F HA 0.774 5.301 4.527 -0.000 0.000 0.311 190 F C 0.252 175.855 175.800 -0.328 0.000 1.076 190 F CA -0.981 56.806 58.000 -0.356 0.000 0.937 190 F CB 2.347 40.827 39.000 -0.866 0.000 1.282 190 F HN 0.448 nan 8.300 nan 0.000 0.460 191 R N 2.271 122.649 120.500 -0.203 0.000 2.265 191 R HA 0.404 4.743 4.340 -0.000 0.000 0.328 191 R C -1.855 174.325 176.300 -0.199 0.000 0.969 191 R CA -0.390 55.584 56.100 -0.209 0.000 0.832 191 R CB 0.284 30.294 30.300 -0.483 0.000 1.139 191 R HN 0.580 nan 8.270 nan 0.000 0.457 192 F N 3.010 123.004 119.950 0.073 0.000 2.421 192 F HA 0.124 4.651 4.527 -0.000 0.000 0.358 192 F C 0.919 176.845 175.800 0.210 0.000 1.115 192 F CA -0.170 57.924 58.000 0.157 0.000 1.160 192 F CB 0.797 39.965 39.000 0.280 0.000 1.123 192 F HN 0.503 nan 8.300 nan 0.000 0.508 193 D N 2.453 123.093 120.400 0.400 0.000 2.313 193 D HA 0.112 4.752 4.640 -0.000 0.000 0.247 193 D C 0.081 176.703 176.300 0.537 0.000 1.094 193 D CA -0.143 54.126 54.000 0.448 0.000 0.925 193 D CB 0.411 41.508 40.800 0.496 0.000 1.188 193 D HN 0.422 nan 8.370 nan 0.000 0.430 194 F N 2.828 122.920 119.950 0.236 0.000 2.642 194 F HA -0.255 4.272 4.527 -0.000 0.000 0.200 194 F C 0.460 176.246 175.800 -0.024 0.000 1.041 194 F CA 0.137 58.226 58.000 0.149 0.000 0.851 194 F CB -0.713 38.450 39.000 0.273 0.000 0.727 194 F HN 0.261 nan 8.300 nan 0.000 0.848 195 V N 3.057 122.831 119.914 -0.234 0.000 2.913 195 V HA -0.272 3.848 4.120 -0.000 0.000 0.260 195 V C 2.361 178.109 176.094 -0.577 0.000 1.098 195 V CA 2.309 64.288 62.300 -0.534 0.000 1.121 195 V CB -0.561 30.938 31.823 -0.541 0.000 0.714 195 V HN 0.699 nan 8.190 nan 0.000 0.487 196 R N 0.465 120.621 120.500 -0.573 0.000 2.189 196 R HA 0.014 4.354 4.340 -0.000 0.000 0.218 196 R C 2.025 178.135 176.300 -0.315 0.000 1.074 196 R CA 1.314 57.131 56.100 -0.473 0.000 0.991 196 R CB -0.708 29.224 30.300 -0.613 0.000 0.883 196 R HN 0.400 nan 8.270 nan 0.000 0.457 197 G N 0.472 109.152 108.800 -0.199 0.000 2.848 197 G HA2 0.009 3.969 3.960 -0.000 0.000 0.208 197 G HA3 0.009 3.969 3.960 -0.000 0.000 0.208 197 G C -0.221 174.903 174.900 0.373 0.000 1.152 197 G CA 0.237 45.506 45.100 0.283 0.000 0.789 197 G HN 0.527 nan 8.290 nan 0.000 0.531 198 Y N -3.850 116.594 120.300 0.240 0.000 2.713 198 Y HA 0.705 5.255 4.550 -0.000 0.000 0.335 198 Y C -0.123 175.884 175.900 0.178 0.000 1.222 198 Y CA -2.123 56.107 58.100 0.217 0.000 1.061 198 Y CB 0.459 39.091 38.460 0.286 0.000 1.314 198 Y HN 0.104 nan 8.280 nan 0.000 0.453 199 A N 1.893 124.887 122.820 0.291 0.000 2.462 199 A HA 0.439 4.759 4.320 -0.000 0.000 0.243 199 A C -1.947 175.729 177.584 0.153 0.000 1.076 199 A CA -1.075 51.056 52.037 0.156 0.000 0.773 199 A CB -0.216 18.830 19.000 0.076 0.000 1.010 199 A HN 0.673 nan 8.150 nan 0.000 0.493 200 P HA -0.153 nan 4.420 nan 0.000 0.215 200 P C 0.886 178.053 177.300 -0.221 0.000 1.153 200 P CA 1.465 64.457 63.100 -0.180 0.000 0.853 200 P CB 0.153 31.580 31.700 -0.454 0.000 0.788 201 E N -0.833 119.272 120.200 -0.159 0.000 2.209 201 E HA -0.192 4.157 4.350 -0.000 0.000 0.196 201 E C 2.112 178.620 176.600 -0.152 0.000 0.993 201 E CA 0.907 57.212 56.400 -0.157 0.000 0.819 201 E CB -0.566 29.062 29.700 -0.120 0.000 0.745 201 E HN 0.162 nan 8.360 nan 0.000 0.477 202 R N 0.037 120.456 120.500 -0.135 0.000 2.115 202 R HA -0.076 4.263 4.340 -0.000 0.000 0.230 202 R C 1.865 178.014 176.300 -0.253 0.000 1.111 202 R CA 0.825 56.757 56.100 -0.281 0.000 0.976 202 R CB -0.033 30.043 30.300 -0.373 0.000 0.870 202 R HN 0.074 nan 8.270 nan 0.000 0.445 203 V N 1.330 121.202 119.914 -0.070 0.000 2.358 203 V HA -0.249 3.870 4.120 -0.000 0.000 0.246 203 V C 2.168 178.199 176.094 -0.106 0.000 1.047 203 V CA 2.118 64.342 62.300 -0.127 0.000 1.035 203 V CB -0.749 30.908 31.823 -0.276 0.000 0.658 203 V HN 0.538 nan 8.190 nan 0.000 0.452 204 N N -0.291 118.327 118.700 -0.138 0.000 2.166 204 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 204 N C 1.987 177.506 175.510 0.014 0.000 1.019 204 N CA 1.525 54.524 53.050 -0.084 0.000 0.856 204 N CB 0.063 38.468 38.487 -0.136 0.000 0.993 204 N HN 0.418 nan 8.380 nan 0.000 0.426 205 S N 0.173 115.873 115.700 -0.001 0.000 2.348 205 S HA -0.108 4.362 4.470 -0.000 0.000 0.221 205 S C 1.443 176.210 174.600 0.278 0.000 1.033 205 S CA 0.774 59.015 58.200 0.067 0.000 1.010 205 S CB -0.337 62.828 63.200 -0.060 0.000 0.891 205 S HN 0.492 nan 8.310 nan 0.000 0.442 206 W N 1.358 122.819 121.300 0.267 0.000 2.338 206 W HA -0.014 4.646 4.660 -0.000 0.000 0.304 206 W C 2.245 178.901 176.519 0.228 0.000 1.212 206 W CA 0.793 58.292 57.345 0.257 0.000 1.264 206 W CB -0.847 28.791 29.460 0.296 0.000 1.142 206 W HN 0.321 nan 8.180 nan 0.000 0.512 207 M N -0.468 119.366 119.600 0.390 0.000 2.123 207 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 207 M C 1.916 178.363 176.300 0.245 0.000 1.069 207 M CA 1.657 57.138 55.300 0.302 0.000 1.133 207 M CB -1.941 30.793 32.600 0.223 0.000 1.356 207 M HN -0.156 nan 8.290 nan 0.000 0.415 208 T N 0.887 115.558 114.554 0.195 0.000 2.665 208 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 208 T C 1.405 176.214 174.700 0.182 0.000 1.035 208 T CA 1.765 63.957 62.100 0.154 0.000 1.151 208 T CB -0.315 68.617 68.868 0.106 0.000 0.862 208 T HN 0.268 nan 8.240 nan 0.000 0.438 209 D N 0.636 121.180 120.400 0.240 0.000 2.097 209 D HA 0.009 4.649 4.640 -0.000 0.000 0.197 209 D C 2.402 178.842 176.300 0.234 0.000 0.984 209 D CA 1.124 55.273 54.000 0.248 0.000 0.826 209 D CB -0.199 40.802 40.800 0.335 0.000 0.973 209 D HN 0.317 nan 8.370 nan 0.000 0.460 210 S N -1.015 114.854 115.700 0.282 0.000 2.499 210 S HA 0.391 4.861 4.470 -0.000 0.000 0.225 210 S C 1.030 175.795 174.600 0.276 0.000 1.050 210 S CA 0.284 58.649 58.200 0.275 0.000 0.928 210 S CB 1.311 64.719 63.200 0.346 0.000 0.803 210 S HN 0.280 nan 8.310 nan 0.000 0.506 211 A N 0.993 123.985 122.820 0.286 0.000 3.368 211 A HA 0.414 4.733 4.320 -0.000 0.000 0.211 211 A C 0.303 178.020 177.584 0.222 0.000 1.004 211 A CA -0.380 51.815 52.037 0.264 0.000 1.059 211 A CB -0.093 19.133 19.000 0.376 0.000 1.298 211 A HN 0.079 nan 8.150 nan 0.000 0.613 212 D N 0.891 121.400 120.400 0.182 0.000 2.149 212 D HA -0.178 4.461 4.640 -0.000 0.000 0.194 212 D C 1.234 177.617 176.300 0.140 0.000 1.001 212 D CA 2.021 56.110 54.000 0.148 0.000 0.849 212 D CB 0.242 41.112 40.800 0.117 0.000 0.939 212 D HN 0.481 nan 8.370 nan 0.000 0.449 213 N N -0.286 118.502 118.700 0.145 0.000 2.336 213 N HA 0.069 4.809 4.740 -0.000 0.000 0.189 213 N C -0.043 175.605 175.510 0.230 0.000 1.113 213 N CA 0.021 53.163 53.050 0.154 0.000 0.858 213 N CB 0.589 39.148 38.487 0.119 0.000 0.970 213 N HN 0.038 nan 8.380 nan 0.000 0.471 214 S N 0.146 115.979 115.700 0.223 0.000 2.652 214 S HA 0.295 4.765 4.470 -0.000 0.000 0.267 214 S C -0.224 174.550 174.600 0.290 0.000 1.201 214 S CA -0.487 57.852 58.200 0.233 0.000 0.996 214 S CB 0.881 64.157 63.200 0.128 0.000 1.054 214 S HN 0.184 nan 8.310 nan 0.000 0.561 215 F N 1.401 121.387 119.950 0.059 0.000 2.399 215 F HA 0.574 5.101 4.527 -0.000 0.000 0.334 215 F C -0.050 175.788 175.800 0.063 0.000 1.097 215 F CA -0.809 57.230 58.000 0.066 0.000 1.076 215 F CB 0.508 39.471 39.000 -0.062 0.000 1.162 215 F HN 0.704 nan 8.300 nan 0.000 0.495 216 c N 4.873 123.100 118.600 -0.622 0.000 2.994 216 c HA 0.893 5.463 4.570 -0.000 0.000 0.305 216 c C -1.061 172.705 174.090 -0.540 0.000 1.251 216 c CA -1.230 54.951 56.329 -0.246 0.000 1.478 216 c CB 0.784 43.405 42.510 0.186 0.000 1.922 216 c HN 0.905 nan 8.230 nan 0.000 0.472 217 V N 1.321 121.150 119.914 -0.141 0.000 2.851 217 V HA 0.884 5.004 4.120 -0.000 0.000 0.307 217 V C 0.022 176.153 176.094 0.062 0.000 1.129 217 V CA 0.632 62.821 62.300 -0.184 0.000 0.932 217 V CB 1.985 33.565 31.823 -0.405 0.000 1.024 217 V HN 1.616 nan 8.190 nan 0.000 0.426 218 G N 3.800 112.632 108.800 0.053 0.000 2.415 218 G HA2 0.554 4.514 3.960 -0.000 0.000 0.327 218 G HA3 0.554 4.514 3.960 -0.000 0.000 0.327 218 G C -0.852 173.995 174.900 -0.089 0.000 1.182 218 G CA -0.608 44.432 45.100 -0.101 0.000 0.924 218 G HN 0.950 nan 8.290 nan 0.000 0.470 219 Q N 1.587 121.417 119.800 0.050 0.000 2.456 219 Q HA 0.462 4.802 4.340 -0.000 0.000 0.234 219 Q C -1.119 174.805 176.000 -0.126 0.000 1.061 219 Q CA -0.600 55.317 55.803 0.191 0.000 0.896 219 Q CB 1.132 30.000 28.738 0.217 0.000 1.233 219 Q HN 0.370 nan 8.270 nan 0.000 0.506 220 L N 5.603 126.720 121.223 -0.178 0.000 2.301 220 L HA 0.494 4.834 4.340 -0.000 0.000 0.278 220 L C -1.924 174.824 176.870 -0.204 0.000 1.022 220 L CA -0.336 54.324 54.840 -0.300 0.000 0.854 220 L CB 0.740 42.542 42.059 -0.429 0.000 1.226 220 L HN 0.772 nan 8.230 nan 0.000 0.429 221 W N 7.230 128.194 121.300 -0.559 0.000 2.351 221 W HA 0.503 5.163 4.660 -0.000 0.000 0.320 221 W C -0.893 175.345 176.519 -0.468 0.000 0.947 221 W CA -1.129 55.766 57.345 -0.750 0.000 1.565 221 W CB 0.399 29.345 29.460 -0.857 0.000 1.409 221 W HN 0.615 nan 8.180 nan 0.000 0.399 222 K N 3.537 123.881 120.400 -0.093 0.000 2.656 222 K HA 0.466 4.786 4.320 -0.000 0.000 0.253 222 K C 0.127 176.479 176.600 -0.414 0.000 1.002 222 K CA -0.443 55.661 56.287 -0.305 0.000 0.880 222 K CB 0.801 33.078 32.500 -0.372 0.000 1.232 222 K HN 0.440 nan 8.250 nan 0.000 0.456 223 G N 3.469 111.917 108.800 -0.586 0.000 2.572 223 G HA2 0.230 4.190 3.960 -0.000 0.000 0.261 223 G HA3 0.230 4.190 3.960 -0.000 0.000 0.261 223 G C -1.869 172.732 174.900 -0.499 0.000 1.197 223 G CA -1.432 43.052 45.100 -1.027 0.000 0.870 223 G HN 0.386 nan 8.290 nan 0.000 0.548 224 P HA -0.200 nan 4.420 nan 0.000 0.216 224 P C 2.223 179.472 177.300 -0.086 0.000 1.154 224 P CA 2.216 65.173 63.100 -0.238 0.000 0.865 224 P CB 0.095 31.657 31.700 -0.231 0.000 0.789 225 S N -1.026 114.605 115.700 -0.115 0.000 2.595 225 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 225 S C 1.453 175.966 174.600 -0.145 0.000 0.974 225 S CA 0.846 58.988 58.200 -0.097 0.000 0.942 225 S CB -1.044 62.116 63.200 -0.066 0.000 0.766 225 S HN 0.287 nan 8.310 nan 0.000 0.536 226 E N -0.546 119.530 120.200 -0.207 0.000 2.474 226 E HA 0.159 4.509 4.350 -0.000 0.000 0.195 226 E C -0.692 175.624 176.600 -0.472 0.000 1.039 226 E CA -0.124 56.066 56.400 -0.351 0.000 0.881 226 E CB 0.166 29.583 29.700 -0.471 0.000 0.970 226 E HN 0.640 nan 8.360 nan 0.000 0.486 227 Y N 1.135 121.250 120.300 -0.309 0.000 2.335 227 Y HA 0.231 4.781 4.550 -0.000 0.000 0.323 227 Y C -1.980 173.685 175.900 -0.391 0.000 1.224 227 Y CA -2.987 54.896 58.100 -0.360 0.000 1.241 227 Y CB 0.216 38.423 38.460 -0.421 0.000 1.235 227 Y HN -0.099 nan 8.280 nan 0.000 0.492 228 P HA 0.050 nan 4.420 nan 0.000 0.268 228 P C -0.305 176.624 177.300 -0.618 0.000 1.208 228 P CA 0.182 62.904 63.100 -0.629 0.000 0.777 228 P CB 0.716 31.654 31.700 -1.270 0.000 0.875 229 N N 0.855 119.300 118.700 -0.425 0.000 2.205 229 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 229 N C 1.197 176.654 175.510 -0.087 0.000 1.015 229 N CA 1.035 53.974 53.050 -0.186 0.000 0.862 229 N CB -0.272 38.187 38.487 -0.046 0.000 0.986 229 N HN 0.659 nan 8.380 nan 0.000 0.429 230 W N 0.086 121.412 121.300 0.044 0.000 3.139 230 W HA 0.265 4.925 4.660 -0.000 0.000 0.260 230 W C -0.046 176.517 176.519 0.075 0.000 1.312 230 W CA -0.454 56.924 57.345 0.055 0.000 1.606 230 W CB -0.457 29.034 29.460 0.051 0.000 1.118 230 W HN -0.100 nan 8.180 nan 0.000 0.675 231 D N 2.391 122.649 120.400 -0.237 0.000 2.304 231 D HA -0.080 4.560 4.640 -0.000 0.000 0.250 231 D C 1.666 177.919 176.300 -0.079 0.000 1.107 231 D CA -0.370 53.525 54.000 -0.175 0.000 0.885 231 D CB 0.706 41.211 40.800 -0.491 0.000 1.192 231 D HN 0.240 nan 8.370 nan 0.000 0.436 232 W N 5.051 126.344 121.300 -0.012 0.000 2.364 232 W HA -0.125 4.535 4.660 -0.000 0.000 0.281 232 W C 0.990 177.429 176.519 -0.133 0.000 1.219 232 W CA 0.068 57.390 57.345 -0.039 0.000 1.220 232 W CB -0.633 28.822 29.460 -0.009 0.000 1.127 232 W HN 0.379 nan 8.180 nan 0.000 0.556 233 R N 0.933 120.848 120.500 -0.976 0.000 2.235 233 R HA -0.095 4.245 4.340 -0.000 0.000 0.213 233 R C 2.059 177.968 176.300 -0.651 0.000 1.059 233 R CA 0.942 56.336 56.100 -1.177 0.000 0.997 233 R CB -0.641 28.435 30.300 -2.041 0.000 0.884 233 R HN 0.270 nan 8.270 nan 0.000 0.462 234 N N 1.163 119.634 118.700 -0.382 0.000 2.381 234 N HA -0.111 4.629 4.740 -0.000 0.000 0.182 234 N C 0.785 176.224 175.510 -0.118 0.000 1.025 234 N CA 1.613 54.551 53.050 -0.187 0.000 0.888 234 N CB 0.283 38.676 38.487 -0.156 0.000 0.965 234 N HN 0.222 nan 8.380 nan 0.000 0.438 235 T N -2.989 111.515 114.554 -0.084 0.000 3.132 235 T HA 0.581 4.931 4.350 -0.000 0.000 0.274 235 T C 0.324 175.044 174.700 0.034 0.000 1.011 235 T CA -0.537 61.561 62.100 -0.004 0.000 0.899 235 T CB 0.526 69.418 68.868 0.040 0.000 1.089 235 T HN 0.226 nan 8.240 nan 0.000 0.543 236 A N 1.809 124.625 122.820 -0.007 0.000 2.256 236 A HA 0.815 5.135 4.320 -0.000 0.000 0.318 236 A C 0.631 178.248 177.584 0.055 0.000 1.103 236 A CA -0.536 51.554 52.037 0.088 0.000 0.860 236 A CB 0.812 19.905 19.000 0.155 0.000 1.182 236 A HN 0.621 nan 8.150 nan 0.000 0.501 237 S N -1.129 114.661 115.700 0.151 0.000 2.614 237 S HA 0.166 4.636 4.470 -0.000 0.000 0.265 237 S C 0.387 175.136 174.600 0.248 0.000 1.303 237 S CA -0.138 58.196 58.200 0.223 0.000 1.000 237 S CB 0.055 63.395 63.200 0.232 0.000 0.935 237 S HN 0.677 nan 8.310 nan 0.000 0.551 238 W N 0.740 122.130 121.300 0.150 0.000 2.363 238 W HA -0.034 4.626 4.660 -0.000 0.000 0.296 238 W C 2.814 179.467 176.519 0.224 0.000 1.212 238 W CA 1.078 58.534 57.345 0.184 0.000 1.260 238 W CB -0.652 28.938 29.460 0.217 0.000 1.131 238 W HN 0.769 nan 8.180 nan 0.000 0.530 239 Q N -0.044 120.046 119.800 0.483 0.000 2.061 239 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 239 Q C 2.124 178.429 176.000 0.508 0.000 0.984 239 Q CA 1.913 58.003 55.803 0.479 0.000 0.846 239 Q CB -0.480 28.544 28.738 0.477 0.000 0.902 239 Q HN 0.480 nan 8.270 nan 0.000 0.421 240 Q N 0.117 120.214 119.800 0.494 0.000 2.079 240 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 240 Q C 2.113 178.314 176.000 0.334 0.000 0.974 240 Q CA 1.090 57.200 55.803 0.512 0.000 0.840 240 Q CB -0.099 28.972 28.738 0.554 0.000 0.898 240 Q HN 0.403 nan 8.270 nan 0.000 0.430 241 I N 1.147 121.817 120.570 0.166 0.000 2.142 241 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 241 I C 2.477 178.673 176.117 0.133 0.000 1.078 241 I CA 1.300 62.588 61.300 -0.020 0.000 1.343 241 I CB -0.519 37.367 38.000 -0.190 0.000 1.046 241 I HN 0.301 nan 8.210 nan 0.000 0.405 242 I N -0.667 120.033 120.570 0.217 0.000 2.353 242 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 242 I C 2.534 178.794 176.117 0.239 0.000 1.119 242 I CA 1.404 62.861 61.300 0.260 0.000 1.417 242 I CB -0.460 37.727 38.000 0.312 0.000 1.078 242 I HN 0.058 nan 8.210 nan 0.000 0.421 243 K N 1.971 122.446 120.400 0.126 0.000 2.057 243 K HA -0.274 4.046 4.320 -0.000 0.000 0.207 243 K C 1.716 178.263 176.600 -0.088 0.000 1.049 243 K CA 2.335 58.548 56.287 -0.122 0.000 0.931 243 K CB -0.638 31.505 32.500 -0.595 0.000 0.714 243 K HN 0.563 nan 8.250 nan 0.000 0.440 244 D N -1.059 119.372 120.400 0.053 0.000 2.104 244 D HA -0.207 4.432 4.640 -0.000 0.000 0.194 244 D C 1.775 178.126 176.300 0.085 0.000 0.994 244 D CA 1.617 55.685 54.000 0.113 0.000 0.830 244 D CB -0.356 40.639 40.800 0.324 0.000 0.959 244 D HN 0.429 nan 8.370 nan 0.000 0.452 245 W N 0.745 122.046 121.300 0.001 0.000 2.335 245 W HA -0.190 4.469 4.660 -0.000 0.000 0.311 245 W C 2.728 179.224 176.519 -0.038 0.000 1.213 245 W CA 2.327 59.663 57.345 -0.014 0.000 1.274 245 W CB -0.819 28.640 29.460 -0.002 0.000 1.148 245 W HN 0.015 nan 8.180 nan 0.000 0.498 246 S N 0.020 115.791 115.700 0.119 0.000 2.382 246 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 246 S C 1.567 176.007 174.600 -0.268 0.000 1.027 246 S CA 1.939 60.092 58.200 -0.078 0.000 0.991 246 S CB -0.682 62.579 63.200 0.101 0.000 0.823 246 S HN 0.261 nan 8.310 nan 0.000 0.469 247 D N 0.987 121.255 120.400 -0.220 0.000 2.144 247 D HA -0.052 4.587 4.640 -0.000 0.000 0.199 247 D C 2.272 178.426 176.300 -0.244 0.000 0.984 247 D CA 1.003 54.874 54.000 -0.215 0.000 0.834 247 D CB -0.188 40.508 40.800 -0.172 0.000 0.955 247 D HN 0.522 nan 8.370 nan 0.000 0.465 248 R N 0.193 120.505 120.500 -0.314 0.000 2.112 248 R HA 0.211 4.550 4.340 -0.000 0.000 0.216 248 R C 2.044 178.074 176.300 -0.450 0.000 1.080 248 R CA 0.830 56.732 56.100 -0.330 0.000 0.996 248 R CB 0.007 30.133 30.300 -0.291 0.000 0.902 248 R HN 0.038 nan 8.270 nan 0.000 0.449 249 A N 1.087 123.461 122.820 -0.743 0.000 2.123 249 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 249 A C 0.381 177.696 177.584 -0.448 0.000 1.152 249 A CA 0.204 51.791 52.037 -0.751 0.000 0.728 249 A CB 0.206 18.335 19.000 -1.452 0.000 0.814 249 A HN 0.078 nan 8.150 nan 0.000 0.464 250 K N -1.554 118.620 120.400 -0.376 0.000 3.071 250 K HA -0.167 4.152 4.320 -0.000 0.000 0.265 250 K C -0.705 175.784 176.600 -0.186 0.000 1.060 250 K CA 0.839 56.987 56.287 -0.232 0.000 0.767 250 K CB -2.992 29.411 32.500 -0.162 0.000 1.241 250 K HN 0.528 nan 8.250 nan 0.000 0.486 251 c N -0.494 117.984 118.600 -0.203 0.000 2.712 251 c HA 0.452 5.022 4.570 -0.000 0.000 0.308 251 c C -2.058 172.032 174.090 -0.001 0.000 1.201 251 c CA -1.628 54.642 56.329 -0.097 0.000 1.554 251 c CB 1.967 44.490 42.510 0.021 0.000 2.117 251 c HN 0.134 nan 8.230 nan 0.000 0.480 252 P HA 0.172 nan 4.420 nan 0.000 0.270 252 P C -0.999 176.359 177.300 0.096 0.000 1.221 252 P CA 0.102 63.202 63.100 0.000 0.000 0.788 252 P CB 0.472 32.117 31.700 -0.092 0.000 0.904 253 V N 2.871 122.848 119.914 0.105 0.000 2.760 253 V HA 0.419 4.539 4.120 -0.000 0.000 0.309 253 V C -0.983 175.158 176.094 0.077 0.000 1.077 253 V CA -0.928 61.438 62.300 0.109 0.000 0.910 253 V CB 0.933 32.926 31.823 0.285 0.000 1.008 253 V HN 0.238 nan 8.190 nan 0.000 0.424 254 F N 3.763 123.803 119.950 0.151 0.000 2.608 254 F HA 0.153 4.679 4.527 -0.000 0.000 0.380 254 F C 1.103 177.078 175.800 0.292 0.000 1.083 254 F CA 0.403 58.516 58.000 0.189 0.000 1.266 254 F CB 0.267 39.318 39.000 0.085 0.000 1.076 254 F HN 0.506 nan 8.300 nan 0.000 0.574 255 D N 4.122 124.792 120.400 0.449 0.000 2.498 255 D HA 0.009 4.649 4.640 -0.000 0.000 0.229 255 D C 0.745 177.145 176.300 0.166 0.000 1.188 255 D CA 0.275 54.452 54.000 0.295 0.000 1.028 255 D CB -0.348 40.565 40.800 0.187 0.000 1.087 255 D HN 0.367 nan 8.370 nan 0.000 0.510 256 F N 1.416 121.554 119.950 0.314 0.000 2.558 256 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 256 F C 2.339 178.175 175.800 0.060 0.000 1.119 256 F CA 0.444 58.584 58.000 0.234 0.000 1.451 256 F CB 0.122 39.361 39.000 0.399 0.000 1.091 256 F HN 0.434 nan 8.300 nan 0.000 0.563 257 A N -0.129 122.858 122.820 0.279 0.000 1.873 257 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 257 A C 2.077 179.612 177.584 -0.083 0.000 1.186 257 A CA 1.534 53.664 52.037 0.156 0.000 0.616 257 A CB -0.960 18.220 19.000 0.301 0.000 0.823 257 A HN 0.330 nan 8.150 nan 0.000 0.442 258 L N -0.391 120.768 121.223 -0.107 0.000 2.027 258 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 258 L C 2.248 178.802 176.870 -0.527 0.000 1.074 258 L CA 2.654 57.342 54.840 -0.254 0.000 0.745 258 L CB -0.564 41.386 42.059 -0.181 0.000 0.898 258 L HN 0.290 nan 8.230 nan 0.000 0.433 259 K N 0.130 120.132 120.400 -0.663 0.000 2.032 259 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 259 K C 2.204 178.238 176.600 -0.942 0.000 1.048 259 K CA 1.845 57.566 56.287 -0.944 0.000 0.927 259 K CB -0.578 31.255 32.500 -1.111 0.000 0.712 259 K HN 0.459 nan 8.250 nan 0.000 0.441 260 E N 0.318 120.065 120.200 -0.756 0.000 2.110 260 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 260 E C 1.746 178.058 176.600 -0.480 0.000 0.988 260 E CA 0.986 56.966 56.400 -0.700 0.000 0.804 260 E CB 0.072 29.254 29.700 -0.864 0.000 0.745 260 E HN 0.182 nan 8.360 nan 0.000 0.458 261 R N -0.209 120.058 120.500 -0.387 0.000 2.115 261 R HA 0.030 4.369 4.340 -0.000 0.000 0.226 261 R C 2.456 178.620 176.300 -0.226 0.000 1.100 261 R CA 0.835 56.815 56.100 -0.199 0.000 0.980 261 R CB -0.547 29.712 30.300 -0.068 0.000 0.875 261 R HN 0.338 nan 8.270 nan 0.000 0.445 262 M N 0.594 119.865 119.600 -0.549 0.000 2.229 262 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 262 M C 1.941 178.023 176.300 -0.363 0.000 1.063 262 M CA 1.508 56.429 55.300 -0.632 0.000 1.114 262 M CB -0.091 31.921 32.600 -0.980 0.000 1.387 262 M HN -0.016 nan 8.290 nan 0.000 0.420 263 Q N -0.235 119.264 119.800 -0.502 0.000 2.163 263 Q HA 0.023 4.363 4.340 -0.000 0.000 0.198 263 Q C 0.995 176.909 176.000 -0.144 0.000 0.954 263 Q CA 1.291 56.842 55.803 -0.420 0.000 0.851 263 Q CB -0.252 27.971 28.738 -0.858 0.000 0.928 263 Q HN 0.668 nan 8.270 nan 0.000 0.459 264 N N -0.505 118.134 118.700 -0.103 0.000 2.332 264 N HA 0.132 4.872 4.740 -0.000 0.000 0.190 264 N C 0.726 176.245 175.510 0.016 0.000 1.117 264 N CA 0.262 53.316 53.050 0.006 0.000 0.883 264 N CB 0.825 39.343 38.487 0.051 0.000 1.089 264 N HN 0.055 nan 8.380 nan 0.000 0.480 265 G N 0.295 109.106 108.800 0.020 0.000 2.583 265 G HA2 0.432 4.391 3.960 -0.000 0.000 0.280 265 G HA3 0.432 4.391 3.960 -0.000 0.000 0.280 265 G C -0.195 174.737 174.900 0.053 0.000 1.376 265 G CA -0.403 44.725 45.100 0.048 0.000 1.043 265 G HN 0.163 nan 8.290 nan 0.000 0.538 266 S N -1.501 114.202 115.700 0.005 0.000 2.713 266 S HA 0.309 4.778 4.470 -0.000 0.000 0.283 266 S C 1.525 175.979 174.600 -0.243 0.000 1.161 266 S CA -0.479 57.673 58.200 -0.080 0.000 0.999 266 S CB 1.468 64.609 63.200 -0.099 0.000 1.039 266 S HN 0.579 nan 8.310 nan 0.000 0.548 267 I N 0.746 121.005 120.570 -0.518 0.000 2.248 267 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 267 I C 2.431 177.976 176.117 -0.953 0.000 1.107 267 I CA 1.803 62.317 61.300 -1.311 0.000 1.373 267 I CB -0.667 36.645 38.000 -1.146 0.000 1.055 267 I HN 0.865 nan 8.210 nan 0.000 0.418 268 A N -0.181 122.352 122.820 -0.479 0.000 2.019 268 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 268 A C 1.797 179.194 177.584 -0.312 0.000 1.164 268 A CA 1.855 53.695 52.037 -0.328 0.000 0.644 268 A CB -0.542 18.343 19.000 -0.193 0.000 0.805 268 A HN 0.495 nan 8.150 nan 0.000 0.449 269 D N -1.377 118.897 120.400 -0.210 0.000 2.363 269 D HA -0.092 4.548 4.640 -0.000 0.000 0.220 269 D C 1.089 177.355 176.300 -0.058 0.000 0.994 269 D CA 0.280 54.239 54.000 -0.068 0.000 0.890 269 D CB -0.264 40.594 40.800 0.097 0.000 0.906 269 D HN 0.657 nan 8.370 nan 0.000 0.530 270 W N 2.339 123.416 121.300 -0.372 0.000 2.387 270 W HA -0.139 4.521 4.660 -0.000 0.000 0.272 270 W C 2.005 178.230 176.519 -0.491 0.000 1.224 270 W CA 0.482 57.566 57.345 -0.436 0.000 1.210 270 W CB -0.641 28.455 29.460 -0.607 0.000 1.125 270 W HN 0.210 nan 8.180 nan 0.000 0.572 271 K N -0.500 119.568 120.400 -0.554 0.000 2.585 271 K HA -0.144 4.176 4.320 -0.000 0.000 0.194 271 K C 0.674 176.885 176.600 -0.648 0.000 1.037 271 K CA 1.555 57.235 56.287 -1.011 0.000 0.964 271 K CB -0.845 30.452 32.500 -2.005 0.000 0.787 271 K HN 0.241 nan 8.250 nan 0.000 0.488 272 H N 0.150 119.131 119.070 -0.149 0.000 2.517 272 H HA 0.212 4.767 4.556 -0.000 0.000 0.282 272 H C 0.860 176.203 175.328 0.024 0.000 1.023 272 H CA -0.441 55.575 56.048 -0.053 0.000 1.169 272 H CB 0.720 30.455 29.762 -0.045 0.000 1.454 272 H HN 0.368 nan 8.280 nan 0.000 0.556 273 G N 0.064 108.932 108.800 0.114 0.000 2.580 273 G HA2 0.122 4.082 3.960 -0.000 0.000 0.278 273 G HA3 0.122 4.082 3.960 -0.000 0.000 0.278 273 G C 0.877 175.905 174.900 0.213 0.000 1.212 273 G CA -0.510 44.670 45.100 0.134 0.000 0.939 273 G HN 0.256 nan 8.290 nan 0.000 0.513 274 L N 0.660 122.034 121.223 0.251 0.000 2.083 274 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 274 L C 2.565 179.613 176.870 0.297 0.000 1.083 274 L CA 2.303 57.335 54.840 0.320 0.000 0.752 274 L CB -0.620 41.639 42.059 0.333 0.000 0.899 274 L HN 0.736 nan 8.230 nan 0.000 0.433 275 N N -0.416 118.435 118.700 0.253 0.000 2.443 275 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 275 N C 1.526 177.199 175.510 0.271 0.000 1.037 275 N CA 1.367 54.557 53.050 0.234 0.000 0.896 275 N CB -0.688 37.906 38.487 0.177 0.000 0.959 275 N HN 0.436 nan 8.380 nan 0.000 0.442 276 G N -0.312 108.679 108.800 0.319 0.000 3.088 276 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.217 276 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.217 276 G C 0.263 175.352 174.900 0.315 0.000 1.159 276 G CA -0.542 44.809 45.100 0.420 0.000 0.760 276 G HN 0.414 nan 8.290 nan 0.000 0.550 277 N N 1.428 120.274 118.700 0.244 0.000 2.454 277 N HA 0.134 4.874 4.740 -0.000 0.000 0.260 277 N C -0.878 174.719 175.510 0.144 0.000 1.218 277 N CA -1.068 52.083 53.050 0.168 0.000 0.904 277 N CB 1.610 40.229 38.487 0.221 0.000 1.065 277 N HN -0.110 nan 8.380 nan 0.000 0.462 278 P HA -0.110 nan 4.420 nan 0.000 0.225 278 P C -0.436 176.903 177.300 0.065 0.000 1.148 278 P CA 1.010 64.152 63.100 0.069 0.000 0.779 278 P CB 0.112 31.832 31.700 0.034 0.000 0.780 279 D N 0.497 120.931 120.400 0.056 0.000 2.280 279 D HA 0.090 4.730 4.640 -0.000 0.000 0.243 279 D C -1.325 175.109 176.300 0.222 0.000 1.129 279 D CA -2.580 51.495 54.000 0.125 0.000 0.848 279 D CB 1.498 42.362 40.800 0.106 0.000 1.107 279 D HN -0.020 nan 8.370 nan 0.000 0.471 280 P HA -0.138 nan 4.420 nan 0.000 0.218 280 P C 1.046 178.468 177.300 0.205 0.000 1.149 280 P CA 0.645 63.854 63.100 0.181 0.000 0.817 280 P CB 0.457 32.240 31.700 0.138 0.000 0.785 281 R N -1.394 119.236 120.500 0.217 0.000 2.193 281 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 281 R C 2.119 178.516 176.300 0.162 0.000 1.110 281 R CA 1.031 57.224 56.100 0.155 0.000 0.988 281 R CB -1.071 29.306 30.300 0.130 0.000 0.871 281 R HN 0.372 nan 8.270 nan 0.000 0.458 282 W N 1.476 122.823 121.300 0.079 0.000 2.539 282 W HA 0.011 4.671 4.660 -0.000 0.000 0.299 282 W C 2.482 179.075 176.519 0.123 0.000 1.165 282 W CA 0.824 58.230 57.345 0.101 0.000 1.400 282 W CB -0.433 29.093 29.460 0.109 0.000 1.123 282 W HN 0.100 nan 8.180 nan 0.000 0.533 283 R N 1.319 122.041 120.500 0.370 0.000 2.148 283 R HA -0.093 4.247 4.340 -0.000 0.000 0.223 283 R C 1.545 177.984 176.300 0.232 0.000 1.088 283 R CA 1.705 57.972 56.100 0.279 0.000 0.985 283 R CB -1.231 29.215 30.300 0.243 0.000 0.880 283 R HN 0.378 nan 8.270 nan 0.000 0.451 284 E N 1.985 122.320 120.200 0.224 0.000 2.409 284 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 284 E C 1.659 178.422 176.600 0.271 0.000 1.024 284 E CA 1.214 57.772 56.400 0.263 0.000 0.861 284 E CB 0.113 29.996 29.700 0.306 0.000 0.788 284 E HN 0.414 nan 8.360 nan 0.000 0.521 285 V N -2.038 117.981 119.914 0.174 0.000 3.647 285 V HA 0.436 4.556 4.120 -0.000 0.000 0.279 285 V C 0.956 177.145 176.094 0.158 0.000 1.314 285 V CA -0.065 62.314 62.300 0.131 0.000 1.125 285 V CB -0.102 31.741 31.823 0.033 0.000 0.907 285 V HN 0.292 nan 8.190 nan 0.000 0.434 286 A N 0.570 123.502 122.820 0.188 0.000 2.401 286 A HA 0.655 4.974 4.320 -0.000 0.000 0.259 286 A C -0.183 177.508 177.584 0.177 0.000 1.103 286 A CA -0.124 52.028 52.037 0.192 0.000 0.789 286 A CB 0.785 19.909 19.000 0.206 0.000 1.035 286 A HN 0.603 nan 8.150 nan 0.000 0.491 287 V N 3.662 123.672 119.914 0.160 0.000 2.325 287 V HA 0.337 4.457 4.120 -0.000 0.000 0.280 287 V C 0.525 176.799 176.094 0.300 0.000 1.016 287 V CA -0.171 62.215 62.300 0.144 0.000 0.818 287 V CB 1.043 32.800 31.823 -0.110 0.000 1.019 287 V HN 1.075 nan 8.190 nan 0.000 0.434 288 T N 2.482 117.199 114.554 0.272 0.000 2.909 288 T HA 0.806 5.156 4.350 -0.000 0.000 0.289 288 T C -0.617 174.304 174.700 0.369 0.000 1.005 288 T CA -0.358 61.886 62.100 0.241 0.000 1.084 288 T CB 1.387 70.303 68.868 0.079 0.000 0.975 288 T HN 0.728 nan 8.240 nan 0.000 0.509 289 F N 0.419 120.367 119.950 -0.003 0.000 2.713 289 F HA 0.661 5.187 4.527 -0.000 0.000 0.311 289 F C 0.216 175.872 175.800 -0.240 0.000 1.141 289 F CA -1.089 56.895 58.000 -0.026 0.000 0.939 289 F CB 0.985 40.016 39.000 0.052 0.000 1.325 289 F HN 0.428 nan 8.300 nan 0.000 0.453 290 V N -0.811 118.897 119.914 -0.343 0.000 2.690 290 V HA 0.429 4.549 4.120 -0.000 0.000 0.240 290 V C -0.409 175.441 176.094 -0.408 0.000 1.078 290 V CA 1.431 63.373 62.300 -0.597 0.000 1.102 290 V CB 0.266 31.595 31.823 -0.824 0.000 0.800 290 V HN 0.806 nan 8.190 nan 0.000 0.479 291 D N -0.111 120.277 120.400 -0.020 0.000 2.602 291 D HA 0.396 5.035 4.640 -0.000 0.000 0.236 291 D C -1.044 175.193 176.300 -0.104 0.000 1.209 291 D CA -0.082 53.905 54.000 -0.022 0.000 0.831 291 D CB 2.162 42.940 40.800 -0.036 0.000 1.478 291 D HN 0.742 nan 8.370 nan 0.000 0.438 292 N N -1.338 117.171 118.700 -0.318 0.000 3.167 292 N HA 0.171 4.911 4.740 -0.000 0.000 0.323 292 N C 1.088 176.281 175.510 -0.528 0.000 1.478 292 N CA -0.537 52.244 53.050 -0.448 0.000 0.753 292 N CB 1.309 39.617 38.487 -0.298 0.000 1.721 292 N HN 0.368 nan 8.380 nan 0.000 0.618 293 H N -0.920 118.035 119.070 -0.193 0.000 2.489 293 H HA -0.017 4.539 4.556 -0.000 0.000 0.293 293 H C -0.064 175.244 175.328 -0.032 0.000 1.066 293 H CA 1.251 57.354 56.048 0.092 0.000 1.305 293 H CB -0.216 29.764 29.762 0.364 0.000 1.386 293 H HN 0.528 nan 8.280 nan 0.000 0.551 294 D N 0.827 120.858 120.400 -0.614 0.000 2.320 294 D HA -0.085 4.555 4.640 -0.000 0.000 0.228 294 D C 2.465 178.650 176.300 -0.192 0.000 0.978 294 D CA 2.457 56.232 54.000 -0.375 0.000 0.905 294 D CB -0.428 40.340 40.800 -0.054 0.000 1.051 294 D HN 0.558 nan 8.370 nan 0.000 0.471 295 T N -0.875 113.631 114.554 -0.080 0.000 2.737 295 T HA 0.040 4.390 4.350 -0.000 0.000 0.265 295 T C 1.340 176.011 174.700 -0.049 0.000 1.038 295 T CA 1.048 63.180 62.100 0.053 0.000 1.144 295 T CB -0.617 68.304 68.868 0.089 0.000 0.866 295 T HN 0.066 nan 8.240 nan 0.000 0.434 296 G N -0.516 108.202 108.800 -0.136 0.000 2.557 296 G HA2 0.532 4.492 3.960 -0.000 0.000 0.292 296 G HA3 0.532 4.492 3.960 -0.000 0.000 0.292 296 G C -0.946 173.962 174.900 0.013 0.000 1.237 296 G CA -1.007 44.067 45.100 -0.044 0.000 0.978 296 G HN 0.385 nan 8.290 nan 0.000 0.498 297 Y N -0.823 119.668 120.300 0.319 0.000 2.295 297 Y HA 0.490 5.040 4.550 -0.000 0.000 0.331 297 Y C 1.018 177.295 175.900 0.627 0.000 1.311 297 Y CA 0.369 58.720 58.100 0.418 0.000 1.430 297 Y CB 1.440 40.045 38.460 0.241 0.000 1.339 297 Y HN 0.372 nan 8.280 nan 0.000 0.552 298 S N 0.922 117.047 115.700 0.710 0.000 2.541 298 S HA 0.429 4.899 4.470 -0.000 0.000 0.271 298 S C -2.829 171.997 174.600 0.377 0.000 1.133 298 S CA -1.344 57.151 58.200 0.492 0.000 0.876 298 S CB 2.071 65.590 63.200 0.532 0.000 1.105 298 S HN 0.249 nan 8.310 nan 0.000 0.470 299 P HA 0.447 nan 4.420 nan 0.000 0.271 299 P C 0.704 178.097 177.300 0.156 0.000 1.233 299 P CA 0.784 63.973 63.100 0.149 0.000 0.789 299 P CB 0.184 31.870 31.700 -0.024 0.000 0.951 300 G N 0.374 109.275 108.800 0.169 0.000 2.568 300 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.222 300 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.222 300 G C -0.505 174.503 174.900 0.180 0.000 1.321 300 G CA -0.096 45.100 45.100 0.160 0.000 0.893 300 G HN 0.802 nan 8.290 nan 0.000 0.569 301 Q N 0.790 120.688 119.800 0.163 0.000 2.478 301 Q HA 0.239 4.579 4.340 -0.000 0.000 0.323 301 Q C 0.959 177.087 176.000 0.214 0.000 1.087 301 Q CA 1.582 57.479 55.803 0.158 0.000 1.056 301 Q CB -0.952 27.853 28.738 0.113 0.000 1.018 301 Q HN 0.981 nan 8.270 nan 0.000 0.387 302 N N 2.733 121.553 118.700 0.200 0.000 2.815 302 N HA -0.277 4.463 4.740 -0.000 0.000 0.247 302 N C 0.561 176.298 175.510 0.378 0.000 1.030 302 N CA 0.293 53.495 53.050 0.252 0.000 0.881 302 N CB -1.312 37.314 38.487 0.231 0.000 1.134 302 N HN 1.070 nan 8.380 nan 0.000 0.582 303 G N -0.685 108.331 108.800 0.359 0.000 2.153 303 G HA2 0.050 4.010 3.960 -0.000 0.000 0.252 303 G HA3 0.050 4.010 3.960 -0.000 0.000 0.252 303 G C 0.898 176.142 174.900 0.574 0.000 0.994 303 G CA 0.807 46.208 45.100 0.501 0.000 0.698 303 G HN 1.505 nan 8.290 nan 0.000 0.521 304 G N -1.057 107.996 108.800 0.422 0.000 2.525 304 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.248 304 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.248 304 G C 0.677 175.562 174.900 -0.024 0.000 1.238 304 G CA 1.081 46.400 45.100 0.366 0.000 0.926 304 G HN 1.030 nan 8.290 nan 0.000 0.574 305 Q N 0.037 119.622 119.800 -0.357 0.000 2.200 305 Q HA 0.156 4.496 4.340 -0.000 0.000 0.197 305 Q C 1.079 176.354 176.000 -1.209 0.000 0.953 305 Q CA 0.995 56.279 55.803 -0.864 0.000 0.851 305 Q CB 0.076 28.134 28.738 -1.132 0.000 0.938 305 Q HN 1.296 nan 8.270 nan 0.000 0.488 306 H N -1.020 117.729 119.070 -0.535 0.000 2.506 306 H HA -0.175 4.381 4.556 -0.000 0.000 0.323 306 H C -0.017 175.146 175.328 -0.274 0.000 1.076 306 H CA 0.834 56.541 56.048 -0.568 0.000 1.108 306 H CB -2.179 26.843 29.762 -1.232 0.000 1.569 306 H HN 0.354 nan 8.280 nan 0.000 0.399 307 H N -1.427 117.621 119.070 -0.037 0.000 2.502 307 H HA 0.012 4.568 4.556 -0.000 0.000 0.283 307 H C 0.350 175.864 175.328 0.309 0.000 1.015 307 H CA 1.440 57.545 56.048 0.095 0.000 1.298 307 H CB 0.237 30.100 29.762 0.169 0.000 1.411 307 H HN 0.737 nan 8.280 nan 0.000 0.556 308 W N 0.732 122.124 121.300 0.154 0.000 1.021 308 W HA 0.511 5.170 4.660 -0.000 0.000 0.324 308 W C -0.972 175.556 176.519 0.015 0.000 0.932 308 W CA -1.581 55.835 57.345 0.118 0.000 1.145 308 W CB -0.390 29.185 29.460 0.191 0.000 1.215 308 W HN -0.038 nan 8.180 nan 0.000 0.463 309 A N 2.289 125.201 122.820 0.153 0.000 2.409 309 A HA 0.504 4.824 4.320 -0.000 0.000 0.262 309 A C -0.538 177.063 177.584 0.029 0.000 1.113 309 A CA -0.324 51.763 52.037 0.084 0.000 0.790 309 A CB 0.580 19.668 19.000 0.148 0.000 1.046 309 A HN 0.483 nan 8.150 nan 0.000 0.496 310 L N 3.187 124.391 121.223 -0.033 0.000 2.360 310 L HA 0.226 4.566 4.340 -0.000 0.000 0.276 310 L C 0.941 177.814 176.870 0.004 0.000 1.121 310 L CA 0.135 54.919 54.840 -0.092 0.000 0.845 310 L CB 0.660 42.605 42.059 -0.190 0.000 1.143 310 L HN 0.824 nan 8.230 nan 0.000 0.452 311 Q N 2.328 122.127 119.800 -0.002 0.000 2.395 311 Q HA 0.029 4.369 4.340 -0.000 0.000 0.271 311 Q C 0.381 176.375 176.000 -0.009 0.000 1.026 311 Q CA 0.111 55.918 55.803 0.008 0.000 0.900 311 Q CB 0.475 29.216 28.738 0.006 0.000 1.266 311 Q HN 0.779 nan 8.270 nan 0.000 0.430 312 D N 3.183 123.572 120.400 -0.019 0.000 2.221 312 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 312 D C 1.546 177.850 176.300 0.008 0.000 0.982 312 D CA 1.506 55.505 54.000 -0.001 0.000 0.857 312 D CB -0.651 40.146 40.800 -0.004 0.000 0.934 312 D HN 0.774 nan 8.370 nan 0.000 0.475 313 G N -0.217 108.581 108.800 -0.003 0.000 2.559 313 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.216 313 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.216 313 G C 1.505 176.405 174.900 0.001 0.000 1.126 313 G CA 0.365 45.464 45.100 -0.003 0.000 0.778 313 G HN 0.397 nan 8.290 nan 0.000 0.543 314 L N -0.322 120.904 121.223 0.005 0.000 2.858 314 L HA 0.390 4.729 4.340 -0.000 0.000 0.251 314 L C 2.071 178.941 176.870 0.000 0.000 1.149 314 L CA -0.256 54.610 54.840 0.043 0.000 0.955 314 L CB 0.275 42.398 42.059 0.107 0.000 1.289 314 L HN 0.090 nan 8.230 nan 0.000 0.542 315 I N 0.128 120.645 120.570 -0.088 0.000 2.163 315 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 315 I C 2.610 178.671 176.117 -0.093 0.000 1.085 315 I CA 1.594 62.758 61.300 -0.227 0.000 1.347 315 I CB -0.210 37.510 38.000 -0.467 0.000 1.044 315 I HN 0.278 nan 8.210 nan 0.000 0.408 316 R N 0.301 120.765 120.500 -0.060 0.000 2.081 316 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 316 R C 2.349 178.790 176.300 0.234 0.000 1.131 316 R CA 1.409 57.503 56.100 -0.011 0.000 0.960 316 R CB -0.401 29.617 30.300 -0.471 0.000 0.856 316 R HN 0.372 nan 8.270 nan 0.000 0.436 317 Q N 0.424 120.321 119.800 0.162 0.000 2.084 317 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 317 Q C 2.132 178.382 176.000 0.417 0.000 0.978 317 Q CA 1.960 57.918 55.803 0.259 0.000 0.844 317 Q CB -0.336 28.511 28.738 0.182 0.000 0.898 317 Q HN 0.378 nan 8.270 nan 0.000 0.426 318 A N -0.452 122.531 122.820 0.273 0.000 1.877 318 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 318 A C 1.793 179.348 177.584 -0.048 0.000 1.186 318 A CA 1.433 53.448 52.037 -0.036 0.000 0.620 318 A CB -0.942 17.819 19.000 -0.397 0.000 0.822 318 A HN 0.400 nan 8.150 nan 0.000 0.443 319 Y N -0.048 120.301 120.300 0.081 0.000 2.181 319 Y HA -0.101 4.449 4.550 -0.000 0.000 0.288 319 Y C 2.974 178.936 175.900 0.104 0.000 1.146 319 Y CA 0.756 58.906 58.100 0.082 0.000 1.164 319 Y CB -0.790 37.736 38.460 0.110 0.000 0.982 319 Y HN 0.331 nan 8.280 nan 0.000 0.515 320 A N -0.728 122.309 122.820 0.361 0.000 1.917 320 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 320 A C 2.111 179.823 177.584 0.212 0.000 1.182 320 A CA 2.034 54.214 52.037 0.238 0.000 0.633 320 A CB -1.385 17.809 19.000 0.325 0.000 0.819 320 A HN 0.581 nan 8.150 nan 0.000 0.448 321 Y N 1.139 121.551 120.300 0.187 0.000 2.133 321 Y HA -0.166 4.384 4.550 -0.000 0.000 0.287 321 Y C 2.174 178.138 175.900 0.107 0.000 1.134 321 Y CA 1.778 59.990 58.100 0.186 0.000 1.133 321 Y CB -0.419 38.253 38.460 0.355 0.000 0.987 321 Y HN 0.426 nan 8.280 nan 0.000 0.502 322 I N -2.235 118.293 120.570 -0.071 0.000 2.286 322 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 322 I C 1.707 177.770 176.117 -0.091 0.000 1.115 322 I CA 1.407 62.619 61.300 -0.147 0.000 1.392 322 I CB -0.630 37.334 38.000 -0.060 0.000 1.065 322 I HN 0.161 nan 8.210 nan 0.000 0.418 323 L N 1.691 122.906 121.223 -0.013 0.000 2.291 323 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 323 L C 2.558 179.387 176.870 -0.067 0.000 1.120 323 L CA 2.219 57.047 54.840 -0.020 0.000 0.799 323 L CB -1.276 40.779 42.059 -0.007 0.000 0.925 323 L HN 0.634 nan 8.230 nan 0.000 0.446 324 T N -5.088 109.410 114.554 -0.092 0.000 3.069 324 T HA 0.175 4.525 4.350 -0.000 0.000 0.252 324 T C 0.769 175.391 174.700 -0.129 0.000 1.053 324 T CA 0.285 62.333 62.100 -0.087 0.000 0.964 324 T CB -0.040 68.804 68.868 -0.040 0.000 1.005 324 T HN 0.250 nan 8.240 nan 0.000 0.532 325 S N 0.786 116.352 115.700 -0.223 0.000 2.726 325 S HA 0.792 5.261 4.470 -0.000 0.000 0.308 325 S C -3.098 171.430 174.600 -0.119 0.000 1.115 325 S CA -1.743 56.316 58.200 -0.236 0.000 0.965 325 S CB 1.449 64.305 63.200 -0.575 0.000 1.145 325 S HN 0.005 nan 8.310 nan 0.000 0.532 326 P HA 0.441 nan 4.420 nan 0.000 0.272 326 P C 0.767 178.097 177.300 0.050 0.000 1.248 326 P CA 1.149 64.266 63.100 0.028 0.000 0.799 326 P CB -0.445 31.300 31.700 0.075 0.000 0.997 327 G N -0.994 107.866 108.800 0.102 0.000 2.728 327 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.294 327 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.294 327 G C -1.066 173.901 174.900 0.112 0.000 1.342 327 G CA -0.539 44.640 45.100 0.132 0.000 0.866 327 G HN 0.603 nan 8.290 nan 0.000 0.534 328 T N 3.768 118.407 114.554 0.141 0.000 2.788 328 T HA 0.653 5.002 4.350 -0.000 0.000 0.296 328 T C -2.294 172.496 174.700 0.149 0.000 1.009 328 T CA -0.620 61.559 62.100 0.132 0.000 0.949 328 T CB 2.200 71.180 68.868 0.185 0.000 0.946 328 T HN 0.623 nan 8.240 nan 0.000 0.453 329 P HA 0.446 nan 4.420 nan 0.000 0.282 329 P C -0.981 176.474 177.300 0.259 0.000 1.249 329 P CA -0.511 62.697 63.100 0.180 0.000 0.806 329 P CB 1.114 32.895 31.700 0.135 0.000 0.984 330 V N 3.110 123.234 119.914 0.350 0.000 2.588 330 V HA 0.267 4.387 4.120 -0.000 0.000 0.304 330 V C 0.137 176.522 176.094 0.484 0.000 1.042 330 V CA -0.782 61.779 62.300 0.435 0.000 0.877 330 V CB 2.259 34.426 31.823 0.574 0.000 0.996 330 V HN 0.258 nan 8.190 nan 0.000 0.425 331 V N 4.658 124.845 119.914 0.456 0.000 2.398 331 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 331 V C -0.613 175.719 176.094 0.397 0.000 1.026 331 V CA -0.795 61.798 62.300 0.489 0.000 0.868 331 V CB 1.510 33.567 31.823 0.391 0.000 0.982 331 V HN 0.747 nan 8.190 nan 0.000 0.443 332 Y N 4.597 125.123 120.300 0.376 0.000 2.402 332 Y HA 0.059 4.608 4.550 -0.000 0.000 0.333 332 Y C 0.981 176.940 175.900 0.098 0.000 1.076 332 Y CA -0.755 57.476 58.100 0.219 0.000 1.299 332 Y CB 0.503 39.138 38.460 0.293 0.000 1.197 332 Y HN 0.863 nan 8.280 nan 0.000 0.517 333 W N 5.214 126.231 121.300 -0.471 0.000 2.280 333 W HA -0.373 4.287 4.660 -0.000 0.000 0.332 333 W C 0.876 177.100 176.519 -0.492 0.000 1.300 333 W CA 2.776 59.889 57.345 -0.386 0.000 1.274 333 W CB -0.289 28.986 29.460 -0.309 0.000 1.141 333 W HN 0.707 nan 8.180 nan 0.000 0.474 334 D N -1.237 118.640 120.400 -0.873 0.000 2.149 334 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 334 D C 2.047 177.792 176.300 -0.925 0.000 0.990 334 D CA 1.652 54.933 54.000 -1.200 0.000 0.839 334 D CB -0.843 38.722 40.800 -2.058 0.000 0.948 334 D HN 0.238 nan 8.370 nan 0.000 0.460 335 H N -0.711 118.202 119.070 -0.261 0.000 2.357 335 H HA -0.048 4.508 4.556 -0.000 0.000 0.301 335 H C 2.035 177.364 175.328 0.000 0.000 1.082 335 H CA 1.046 57.247 56.048 0.255 0.000 1.342 335 H CB -0.316 29.643 29.762 0.329 0.000 1.389 335 H HN 0.173 nan 8.280 nan 0.000 0.511 336 M N -0.014 119.460 119.600 -0.210 0.000 2.064 336 M HA -0.162 4.318 4.480 -0.000 0.000 0.260 336 M C 1.254 177.092 176.300 -0.769 0.000 1.073 336 M CA 1.765 56.717 55.300 -0.579 0.000 1.124 336 M CB -0.172 31.909 32.600 -0.865 0.000 1.326 336 M HN 0.106 nan 8.290 nan 0.000 0.410 337 Y N -1.093 118.875 120.300 -0.554 0.000 2.442 337 Y HA 0.205 4.755 4.550 -0.000 0.000 0.250 337 Y C 1.590 177.286 175.900 -0.340 0.000 1.113 337 Y CA -0.051 57.722 58.100 -0.546 0.000 1.273 337 Y CB -0.019 37.835 38.460 -1.011 0.000 1.138 337 Y HN 0.265 nan 8.280 nan 0.000 0.522 338 D N -1.758 118.482 120.400 -0.266 0.000 2.615 338 D HA -0.034 4.605 4.640 -0.000 0.000 0.259 338 D C 1.122 177.437 176.300 0.025 0.000 0.999 338 D CA 0.689 54.570 54.000 -0.198 0.000 0.938 338 D CB -0.107 40.374 40.800 -0.533 0.000 1.121 338 D HN 0.262 nan 8.370 nan 0.000 0.487 339 W N 1.114 122.447 121.300 0.055 0.000 3.316 339 W HA 0.393 5.053 4.660 -0.000 0.000 0.327 339 W C 1.104 177.512 176.519 -0.184 0.000 1.232 339 W CA 0.112 57.477 57.345 0.034 0.000 1.805 339 W CB -0.492 29.122 29.460 0.256 0.000 1.090 339 W HN 0.079 nan 8.180 nan 0.000 0.654 340 G N 0.226 109.033 108.800 0.011 0.000 2.147 340 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.244 340 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.244 340 G C 0.257 175.015 174.900 -0.236 0.000 1.005 340 G CA 0.399 45.415 45.100 -0.141 0.000 0.713 340 G HN 0.375 nan 8.290 nan 0.000 0.515 341 Y N 0.205 120.558 120.300 0.089 0.000 2.457 341 Y HA 0.333 4.883 4.550 -0.000 0.000 0.263 341 Y C 2.613 178.524 175.900 0.019 0.000 1.164 341 Y CA 0.541 58.697 58.100 0.094 0.000 1.274 341 Y CB -0.001 38.541 38.460 0.136 0.000 1.097 341 Y HN 0.237 nan 8.280 nan 0.000 0.523 342 G N 0.510 109.328 108.800 0.029 0.000 2.513 342 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 342 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 342 G C 1.346 176.209 174.900 -0.062 0.000 1.160 342 G CA 1.640 46.677 45.100 -0.105 0.000 0.767 342 G HN 0.253 nan 8.290 nan 0.000 0.571 343 D N -0.373 120.028 120.400 0.002 0.000 2.117 343 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 343 D C 1.992 178.315 176.300 0.039 0.000 0.982 343 D CA 0.510 54.517 54.000 0.012 0.000 0.828 343 D CB -0.361 40.454 40.800 0.025 0.000 0.967 343 D HN 0.291 nan 8.370 nan 0.000 0.464 344 F N 1.214 121.141 119.950 -0.039 0.000 2.113 344 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 344 F C 2.118 177.883 175.800 -0.058 0.000 1.103 344 F CA 1.101 59.089 58.000 -0.020 0.000 1.248 344 F CB -0.305 38.723 39.000 0.046 0.000 0.999 344 F HN -0.132 nan 8.300 nan 0.000 0.475 345 I N -0.034 120.438 120.570 -0.163 0.000 2.252 345 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 345 I C 2.664 178.590 176.117 -0.318 0.000 1.102 345 I CA 1.219 62.320 61.300 -0.331 0.000 1.385 345 I CB -0.555 37.251 38.000 -0.324 0.000 1.064 345 I HN 0.064 nan 8.210 nan 0.000 0.414 346 R N 0.685 121.040 120.500 -0.242 0.000 2.096 346 R HA -0.240 4.100 4.340 -0.000 0.000 0.240 346 R C 2.400 178.568 176.300 -0.220 0.000 1.139 346 R CA 1.902 57.866 56.100 -0.227 0.000 0.952 346 R CB -0.191 30.019 30.300 -0.150 0.000 0.854 346 R HN 0.463 nan 8.270 nan 0.000 0.436 347 Q N 0.074 119.748 119.800 -0.210 0.000 2.061 347 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 347 Q C 2.251 178.110 176.000 -0.236 0.000 0.984 347 Q CA 1.618 57.304 55.803 -0.194 0.000 0.846 347 Q CB -0.204 28.430 28.738 -0.174 0.000 0.902 347 Q HN 0.366 nan 8.270 nan 0.000 0.421 348 L N 0.165 121.183 121.223 -0.342 0.000 2.131 348 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 348 L C 2.286 179.025 176.870 -0.218 0.000 1.092 348 L CA 0.787 55.446 54.840 -0.302 0.000 0.759 348 L CB -0.311 41.504 42.059 -0.407 0.000 0.903 348 L HN 0.243 nan 8.230 nan 0.000 0.435 349 I N -0.525 119.901 120.570 -0.241 0.000 2.286 349 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 349 I C 2.555 178.568 176.117 -0.173 0.000 1.115 349 I CA 1.318 62.483 61.300 -0.225 0.000 1.392 349 I CB -0.166 37.634 38.000 -0.335 0.000 1.065 349 I HN 0.333 nan 8.210 nan 0.000 0.418 350 Q N -0.224 119.477 119.800 -0.165 0.000 2.119 350 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 350 Q C 2.375 178.317 176.000 -0.097 0.000 0.972 350 Q CA 1.355 57.085 55.803 -0.121 0.000 0.847 350 Q CB -0.211 28.463 28.738 -0.107 0.000 0.903 350 Q HN 0.350 nan 8.270 nan 0.000 0.433 351 V N 1.082 120.934 119.914 -0.104 0.000 2.295 351 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 351 V C 2.371 178.427 176.094 -0.063 0.000 1.049 351 V CA 2.054 64.308 62.300 -0.076 0.000 1.024 351 V CB -0.598 31.174 31.823 -0.086 0.000 0.648 351 V HN 0.336 nan 8.190 nan 0.000 0.447 352 R N -0.145 120.307 120.500 -0.080 0.000 2.083 352 R HA -0.193 4.146 4.340 -0.000 0.000 0.237 352 R C 2.549 178.816 176.300 -0.055 0.000 1.137 352 R CA 1.905 57.966 56.100 -0.065 0.000 0.951 352 R CB -0.187 30.069 30.300 -0.074 0.000 0.851 352 R HN 0.417 nan 8.270 nan 0.000 0.434 353 R N -0.373 120.086 120.500 -0.068 0.000 2.075 353 R HA -0.042 4.297 4.340 -0.000 0.000 0.232 353 R C 2.349 178.623 176.300 -0.043 0.000 1.126 353 R CA 1.329 57.394 56.100 -0.058 0.000 0.963 353 R CB -0.296 29.962 30.300 -0.071 0.000 0.858 353 R HN 0.274 nan 8.270 nan 0.000 0.435 354 A N 0.964 123.758 122.820 -0.043 0.000 1.940 354 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 354 A C 2.261 179.833 177.584 -0.019 0.000 1.176 354 A CA 1.818 53.837 52.037 -0.030 0.000 0.631 354 A CB -0.581 18.401 19.000 -0.029 0.000 0.814 354 A HN 0.420 nan 8.150 nan 0.000 0.446 355 A N -1.869 120.942 122.820 -0.016 0.000 2.067 355 A HA 0.376 4.696 4.320 -0.000 0.000 0.217 355 A C 1.903 179.484 177.584 -0.006 0.000 1.156 355 A CA 1.372 53.407 52.037 -0.003 0.000 0.683 355 A CB -0.935 18.069 19.000 0.008 0.000 0.808 355 A HN 1.987 nan 8.150 nan 0.000 0.455 356 G N -1.054 107.737 108.800 -0.015 0.000 2.182 356 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.248 356 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.248 356 G C 0.042 174.935 174.900 -0.011 0.000 1.042 356 G CA 0.102 45.194 45.100 -0.015 0.000 0.775 356 G HN 0.792 nan 8.290 nan 0.000 0.501 357 V N 0.614 120.519 119.914 -0.015 0.000 2.555 357 V HA 0.610 4.730 4.120 -0.000 0.000 0.286 357 V C 0.931 177.015 176.094 -0.017 0.000 1.044 357 V CA 0.432 62.725 62.300 -0.013 0.000 1.026 357 V CB 0.788 32.599 31.823 -0.021 0.000 0.981 357 V HN 0.747 nan 8.190 nan 0.000 0.480 358 R N 3.915 124.410 120.500 -0.008 0.000 2.922 358 R HA 0.813 5.153 4.340 -0.000 0.000 0.256 358 R C 1.094 177.403 176.300 0.014 0.000 1.138 358 R CA -0.325 55.767 56.100 -0.014 0.000 0.995 358 R CB 0.855 31.138 30.300 -0.028 0.000 1.226 358 R HN 0.446 nan 8.270 nan 0.000 0.481 359 A N 0.761 123.591 122.820 0.017 0.000 1.917 359 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 359 A C 1.172 178.839 177.584 0.138 0.000 1.182 359 A CA 2.219 54.312 52.037 0.093 0.000 0.633 359 A CB -0.948 18.133 19.000 0.135 0.000 0.819 359 A HN 0.874 nan 8.150 nan 0.000 0.448 360 D N -0.720 119.763 120.400 0.139 0.000 2.340 360 D HA 0.144 4.784 4.640 -0.000 0.000 0.217 360 D C 0.110 176.469 176.300 0.098 0.000 1.081 360 D CA 0.156 54.244 54.000 0.146 0.000 0.842 360 D CB -0.628 40.281 40.800 0.181 0.000 0.934 360 D HN 0.142 nan 8.370 nan 0.000 0.511 361 S N 0.455 116.196 115.700 0.068 0.000 2.558 361 S HA 0.391 4.861 4.470 -0.000 0.000 0.288 361 S C 0.520 175.148 174.600 0.046 0.000 1.318 361 S CA -0.275 57.952 58.200 0.045 0.000 1.056 361 S CB 0.671 63.885 63.200 0.023 0.000 0.853 361 S HN 0.521 nan 8.310 nan 0.000 0.505 362 A N 3.127 125.970 122.820 0.037 0.000 2.425 362 A HA 0.606 4.926 4.320 -0.000 0.000 0.249 362 A C -0.119 177.460 177.584 -0.009 0.000 1.084 362 A CA -0.322 51.733 52.037 0.029 0.000 0.781 362 A CB 0.047 19.065 19.000 0.030 0.000 1.019 362 A HN 0.843 nan 8.150 nan 0.000 0.490 363 I N 1.140 121.689 120.570 -0.036 0.000 2.569 363 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 363 I C -0.635 175.340 176.117 -0.237 0.000 1.088 363 I CA -0.049 61.149 61.300 -0.170 0.000 1.047 363 I CB 2.011 39.887 38.000 -0.206 0.000 1.237 363 I HN 0.534 nan 8.210 nan 0.000 0.421 364 S N 6.460 121.945 115.700 -0.359 0.000 2.502 364 S HA 0.641 5.111 4.470 -0.000 0.000 0.304 364 S C -0.998 173.225 174.600 -0.628 0.000 1.097 364 S CA -0.341 57.653 58.200 -0.342 0.000 1.045 364 S CB 1.141 64.210 63.200 -0.217 0.000 1.019 364 S HN 0.376 nan 8.310 nan 0.000 0.481 365 F N 1.665 121.441 119.950 -0.289 0.000 2.450 365 F HA 0.436 4.963 4.527 -0.000 0.000 0.332 365 F C 0.391 175.926 175.800 -0.441 0.000 1.093 365 F CA -0.710 57.137 58.000 -0.255 0.000 1.003 365 F CB 1.114 40.044 39.000 -0.116 0.000 1.151 365 F HN 0.539 nan 8.300 nan 0.000 0.474 366 H N -0.059 119.138 119.070 0.212 0.000 2.551 366 H HA 0.257 4.813 4.556 -0.000 0.000 0.321 366 H C 0.658 176.091 175.328 0.174 0.000 1.028 366 H CA -0.520 55.633 56.048 0.174 0.000 1.215 366 H CB 1.332 31.197 29.762 0.172 0.000 1.414 366 H HN 0.595 nan 8.280 nan 0.000 0.480 367 S N 1.934 117.744 115.700 0.183 0.000 2.402 367 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 367 S C 2.257 176.855 174.600 -0.004 0.000 1.021 367 S CA 0.845 59.090 58.200 0.075 0.000 0.974 367 S CB -0.096 63.129 63.200 0.042 0.000 0.800 367 S HN 0.815 nan 8.310 nan 0.000 0.484 368 G N -0.273 108.483 108.800 -0.074 0.000 2.920 368 G HA2 0.251 4.210 3.960 -0.000 0.000 0.208 368 G HA3 0.251 4.210 3.960 -0.000 0.000 0.208 368 G C -0.046 174.367 174.900 -0.813 0.000 1.159 368 G CA 0.010 44.851 45.100 -0.433 0.000 0.784 368 G HN 0.447 nan 8.290 nan 0.000 0.535 369 Y N -0.051 120.261 120.300 0.020 0.000 2.621 369 Y HA 0.533 5.083 4.550 -0.000 0.000 0.334 369 Y C 0.811 176.707 175.900 -0.007 0.000 1.074 369 Y CA -1.143 56.960 58.100 0.005 0.000 1.149 369 Y CB 1.369 39.835 38.460 0.009 0.000 1.302 369 Y HN 0.028 nan 8.280 nan 0.000 0.501 370 S N -0.030 115.744 115.700 0.124 0.000 2.655 370 S HA 0.710 5.180 4.470 -0.000 0.000 0.265 370 S C 0.603 175.219 174.600 0.027 0.000 1.240 370 S CA -0.024 58.197 58.200 0.035 0.000 0.986 370 S CB 0.820 64.025 63.200 0.009 0.000 0.985 370 S HN 1.564 nan 8.310 nan 0.000 0.562 371 G N 0.283 109.053 108.800 -0.050 0.000 2.569 371 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.259 371 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.259 371 G C -0.679 174.148 174.900 -0.122 0.000 1.263 371 G CA 0.055 45.081 45.100 -0.123 0.000 0.928 371 G HN 1.192 nan 8.290 nan 0.000 0.572 372 L N 0.685 121.820 121.223 -0.148 0.000 2.296 372 L HA 0.758 5.098 4.340 -0.000 0.000 0.286 372 L C 0.042 176.955 176.870 0.072 0.000 1.023 372 L CA -0.565 54.231 54.840 -0.074 0.000 0.812 372 L CB 1.051 42.970 42.059 -0.233 0.000 1.223 372 L HN 1.370 nan 8.230 nan 0.000 0.421 373 V N 4.933 124.953 119.914 0.177 0.000 2.525 373 V HA 0.912 5.032 4.120 -0.000 0.000 0.299 373 V C -0.748 175.502 176.094 0.260 0.000 1.034 373 V CA -0.075 62.345 62.300 0.200 0.000 0.863 373 V CB 1.483 33.399 31.823 0.155 0.000 0.999 373 V HN 0.986 nan 8.190 nan 0.000 0.423 374 A N 4.033 126.957 122.820 0.173 0.000 2.454 374 A HA 0.900 5.220 4.320 -0.000 0.000 0.302 374 A C -0.203 177.417 177.584 0.059 0.000 1.079 374 A CA -0.666 51.365 52.037 -0.010 0.000 0.731 374 A CB 2.236 21.104 19.000 -0.221 0.000 1.299 374 A HN 0.873 nan 8.150 nan 0.000 0.413 375 T N 1.495 116.074 114.554 0.042 0.000 2.772 375 T HA 0.526 4.876 4.350 -0.000 0.000 0.288 375 T C -0.706 173.986 174.700 -0.012 0.000 0.994 375 T CA -0.164 61.984 62.100 0.080 0.000 0.951 375 T CB 0.747 69.744 68.868 0.215 0.000 0.933 375 T HN 0.489 nan 8.240 nan 0.000 0.447 376 V N 3.383 123.302 119.914 0.009 0.000 2.417 376 V HA 0.365 4.485 4.120 -0.000 0.000 0.291 376 V C 0.332 176.444 176.094 0.030 0.000 1.024 376 V CA -0.807 61.487 62.300 -0.010 0.000 0.861 376 V CB 1.904 33.712 31.823 -0.024 0.000 0.985 376 V HN 0.890 nan 8.190 nan 0.000 0.436 377 S N 3.964 119.678 115.700 0.023 0.000 3.363 377 S HA 0.390 4.860 4.470 -0.000 0.000 0.267 377 S C 0.731 175.348 174.600 0.028 0.000 1.288 377 S CA -0.340 57.882 58.200 0.036 0.000 0.948 377 S CB 0.423 63.645 63.200 0.035 0.000 1.397 377 S HN 1.005 nan 8.310 nan 0.000 0.493 378 G N 1.598 110.415 108.800 0.028 0.000 2.606 378 G HA2 0.254 4.214 3.960 -0.000 0.000 0.252 378 G HA3 0.254 4.214 3.960 -0.000 0.000 0.252 378 G C 1.053 175.963 174.900 0.016 0.000 1.206 378 G CA -0.269 44.841 45.100 0.017 0.000 0.861 378 G HN 0.619 nan 8.290 nan 0.000 0.561 379 S N -0.327 115.379 115.700 0.009 0.000 2.402 379 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 379 S C 1.768 176.370 174.600 0.003 0.000 1.021 379 S CA 1.268 59.473 58.200 0.007 0.000 0.974 379 S CB -0.057 63.146 63.200 0.004 0.000 0.800 379 S HN 0.534 nan 8.310 nan 0.000 0.484 380 Q N 0.817 120.618 119.800 0.000 0.000 2.287 380 Q HA 0.352 4.692 4.340 -0.000 0.000 0.201 380 Q C 0.488 176.486 176.000 -0.003 0.000 0.946 380 Q CA 0.896 56.697 55.803 -0.004 0.000 0.868 380 Q CB 0.054 28.787 28.738 -0.008 0.000 0.967 380 Q HN 0.743 nan 8.270 nan 0.000 0.516 381 Q N -0.607 119.197 119.800 0.007 0.000 2.495 381 Q HA 0.491 4.831 4.340 -0.000 0.000 0.287 381 Q C -1.125 174.904 176.000 0.049 0.000 1.078 381 Q CA -0.473 55.339 55.803 0.016 0.000 0.793 381 Q CB 1.973 30.724 28.738 0.022 0.000 1.459 381 Q HN -0.152 nan 8.270 nan 0.000 0.422 382 T N 1.220 115.824 114.554 0.083 0.000 2.875 382 T HA 0.523 4.873 4.350 -0.000 0.000 0.284 382 T C -0.966 173.886 174.700 0.252 0.000 0.995 382 T CA -0.448 61.748 62.100 0.159 0.000 1.060 382 T CB 0.476 69.468 68.868 0.208 0.000 0.967 382 T HN 0.137 nan 8.240 nan 0.000 0.476 383 L N 3.222 124.558 121.223 0.188 0.000 2.346 383 L HA 0.633 4.973 4.340 -0.000 0.000 0.274 383 L C -0.635 176.306 176.870 0.120 0.000 1.007 383 L CA -0.677 54.268 54.840 0.174 0.000 0.818 383 L CB 2.098 44.211 42.059 0.091 0.000 1.284 383 L HN 0.404 nan 8.230 nan 0.000 0.424 384 V N 3.902 123.877 119.914 0.101 0.000 2.409 384 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 384 V C -0.573 175.639 176.094 0.196 0.000 1.020 384 V CA -0.722 61.600 62.300 0.036 0.000 0.848 384 V CB 1.936 33.600 31.823 -0.264 0.000 0.990 384 V HN 0.426 nan 8.190 nan 0.000 0.430 385 V N 3.910 123.910 119.914 0.143 0.000 2.444 385 V HA 0.848 4.967 4.120 -0.000 0.000 0.294 385 V C 0.157 176.340 176.094 0.148 0.000 1.022 385 V CA -0.528 61.848 62.300 0.127 0.000 0.850 385 V CB 1.683 33.584 31.823 0.130 0.000 0.992 385 V HN 0.957 nan 8.190 nan 0.000 0.426 386 A N 6.452 129.345 122.820 0.120 0.000 2.332 386 A HA 0.881 5.201 4.320 -0.000 0.000 0.300 386 A C -1.020 176.587 177.584 0.038 0.000 1.153 386 A CA -0.415 51.689 52.037 0.112 0.000 0.764 386 A CB 0.780 19.902 19.000 0.203 0.000 1.174 386 A HN 0.796 nan 8.150 nan 0.000 0.467 387 L N 2.180 123.410 121.223 0.011 0.000 2.333 387 L HA 0.437 4.777 4.340 -0.000 0.000 0.280 387 L C 0.405 177.220 176.870 -0.092 0.000 1.004 387 L CA -0.722 54.091 54.840 -0.045 0.000 0.820 387 L CB 1.281 43.303 42.059 -0.062 0.000 1.247 387 L HN 0.938 nan 8.230 nan 0.000 0.416 388 N N 0.899 119.554 118.700 -0.074 0.000 2.710 388 N HA -0.209 4.530 4.740 -0.000 0.000 0.249 388 N C -0.198 175.283 175.510 -0.047 0.000 1.059 388 N CA 0.527 53.532 53.050 -0.075 0.000 0.720 388 N CB -0.368 38.043 38.487 -0.125 0.000 0.983 388 N HN 0.588 nan 8.380 nan 0.000 0.544 389 S N -0.130 115.565 115.700 -0.008 0.000 2.638 389 S HA 0.317 4.787 4.470 -0.000 0.000 0.298 389 S C 0.664 175.297 174.600 0.056 0.000 1.111 389 S CA -0.646 57.576 58.200 0.036 0.000 1.027 389 S CB 1.192 64.428 63.200 0.060 0.000 1.064 389 S HN 0.312 nan 8.310 nan 0.000 0.525 390 D N 1.771 122.227 120.400 0.094 0.000 2.349 390 D HA 0.068 4.708 4.640 -0.000 0.000 0.214 390 D C 0.638 177.008 176.300 0.118 0.000 1.063 390 D CA -0.302 53.760 54.000 0.104 0.000 0.847 390 D CB -0.481 40.381 40.800 0.103 0.000 0.933 390 D HN 0.303 nan 8.370 nan 0.000 0.513 391 L N 1.170 122.430 121.223 0.062 0.000 2.615 391 L HA 0.282 4.622 4.340 -0.000 0.000 0.284 391 L C 1.427 178.239 176.870 -0.097 0.000 1.237 391 L CA 0.614 55.333 54.840 -0.202 0.000 0.905 391 L CB 0.781 42.652 42.059 -0.313 0.000 1.149 391 L HN 0.074 nan 8.230 nan 0.000 0.499 392 G N 4.650 113.352 108.800 -0.162 0.000 2.471 392 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.211 392 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.211 392 G C 0.240 175.030 174.900 -0.183 0.000 1.194 392 G CA 0.496 45.537 45.100 -0.099 0.000 0.816 392 G HN 0.818 nan 8.290 nan 0.000 0.545 393 N N -0.382 118.103 118.700 -0.357 0.000 2.416 393 N HA 0.251 4.991 4.740 -0.000 0.000 0.276 393 N C -2.637 172.386 175.510 -0.812 0.000 1.261 393 N CA -1.499 51.220 53.050 -0.552 0.000 0.790 393 N CB 2.641 40.933 38.487 -0.325 0.000 1.554 393 N HN -0.165 nan 8.380 nan 0.000 0.481 394 P HA -0.077 nan 4.420 nan 0.000 0.219 394 P C 1.359 178.217 177.300 -0.736 0.000 1.146 394 P CA 1.448 63.828 63.100 -1.200 0.000 0.808 394 P CB -0.213 30.537 31.700 -1.583 0.000 0.779 395 G N 0.005 108.536 108.800 -0.448 0.000 2.559 395 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 395 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 395 G C 1.536 176.305 174.900 -0.218 0.000 1.126 395 G CA 0.152 45.121 45.100 -0.218 0.000 0.778 395 G HN 0.326 nan 8.290 nan 0.000 0.543 396 Q N -0.903 118.717 119.800 -0.300 0.000 2.297 396 Q HA 0.107 4.446 4.340 -0.000 0.000 0.204 396 Q C 2.008 177.876 176.000 -0.219 0.000 0.962 396 Q CA 0.635 56.306 55.803 -0.221 0.000 0.879 396 Q CB 0.229 28.798 28.738 -0.282 0.000 0.947 396 Q HN 0.397 nan 8.270 nan 0.000 0.462 397 V N -1.324 118.368 119.914 -0.370 0.000 3.485 397 V HA 0.384 4.504 4.120 -0.000 0.000 0.280 397 V C -0.472 175.372 176.094 -0.417 0.000 1.495 397 V CA 0.379 62.390 62.300 -0.482 0.000 1.018 397 V CB 1.378 32.773 31.823 -0.714 0.000 0.818 397 V HN 0.158 nan 8.190 nan 0.000 0.436 398 A N -0.527 122.126 122.820 -0.277 0.000 2.549 398 A HA 0.741 5.061 4.320 -0.000 0.000 0.297 398 A C -0.446 177.205 177.584 0.111 0.000 1.061 398 A CA -0.194 51.799 52.037 -0.073 0.000 0.690 398 A CB 1.837 20.766 19.000 -0.117 0.000 1.287 398 A HN 0.081 nan 8.150 nan 0.000 0.402 399 S N 0.464 116.247 115.700 0.137 0.000 2.545 399 S HA 0.695 5.164 4.470 -0.000 0.000 0.275 399 S C 0.426 175.098 174.600 0.119 0.000 1.299 399 S CA 0.972 59.237 58.200 0.109 0.000 1.048 399 S CB 0.467 63.697 63.200 0.050 0.000 0.938 399 S HN 2.623 nan 8.310 nan 0.000 0.496 400 G N 2.038 110.843 108.800 0.008 0.000 2.381 400 G HA2 0.091 4.050 3.960 -0.000 0.000 0.672 400 G HA3 0.091 4.050 3.960 -0.000 0.000 0.672 400 G C -0.822 173.886 174.900 -0.321 0.000 1.324 400 G CA -0.383 44.574 45.100 -0.239 0.000 0.975 400 G HN 0.931 nan 8.290 nan 0.000 0.593 401 S N -0.264 115.168 115.700 -0.446 0.000 2.422 401 S HA 0.782 5.252 4.470 -0.000 0.000 0.308 401 S C -0.654 173.643 174.600 -0.506 0.000 1.097 401 S CA -0.506 57.511 58.200 -0.304 0.000 1.099 401 S CB -0.119 62.972 63.200 -0.182 0.000 0.976 401 S HN 0.569 nan 8.310 nan 0.000 0.471 402 F N 2.440 122.371 119.950 -0.031 0.000 2.480 402 F HA 0.542 5.069 4.527 -0.000 0.000 0.329 402 F C 0.669 176.518 175.800 0.082 0.000 1.091 402 F CA -0.567 57.444 58.000 0.018 0.000 0.972 402 F CB 2.182 41.152 39.000 -0.050 0.000 1.150 402 F HN 0.372 nan 8.300 nan 0.000 0.467 403 S N 0.487 116.381 115.700 0.324 0.000 2.532 403 S HA 0.314 4.784 4.470 -0.000 0.000 0.301 403 S C -0.799 174.027 174.600 0.375 0.000 1.083 403 S CA -0.996 57.366 58.200 0.271 0.000 1.025 403 S CB 1.732 65.016 63.200 0.141 0.000 1.056 403 S HN 0.627 nan 8.310 nan 0.000 0.494 404 E N 0.932 121.323 120.200 0.318 0.000 2.351 404 E HA 0.346 4.696 4.350 -0.000 0.000 0.266 404 E C 0.543 177.136 176.600 -0.012 0.000 1.031 404 E CA -0.136 56.316 56.400 0.086 0.000 0.911 404 E CB 0.449 30.178 29.700 0.049 0.000 0.986 404 E HN 0.717 nan 8.360 nan 0.000 0.446 405 A N 4.426 127.188 122.820 -0.098 0.000 1.993 405 A HA 0.237 4.557 4.320 -0.000 0.000 0.207 405 A C -0.030 177.489 177.584 -0.108 0.000 1.224 405 A CA 0.223 52.220 52.037 -0.067 0.000 0.749 405 A CB 0.743 19.721 19.000 -0.036 0.000 0.884 405 A HN 0.393 nan 8.150 nan 0.000 0.467 406 V N -0.034 119.773 119.914 -0.180 0.000 2.932 406 V HA 0.434 4.553 4.120 -0.000 0.000 0.307 406 V C -1.223 174.749 176.094 -0.203 0.000 1.147 406 V CA -0.718 61.501 62.300 -0.136 0.000 0.951 406 V CB 1.761 33.527 31.823 -0.094 0.000 1.031 406 V HN 0.492 nan 8.190 nan 0.000 0.426 407 N N 1.947 120.587 118.700 -0.100 0.000 2.664 407 N HA 0.699 5.439 4.740 -0.000 0.000 0.268 407 N C -0.830 174.666 175.510 -0.024 0.000 1.222 407 N CA -0.026 52.959 53.050 -0.108 0.000 0.805 407 N CB 1.220 39.636 38.487 -0.118 0.000 1.399 407 N HN 1.061 nan 8.380 nan 0.000 0.547 408 A N 1.501 124.321 122.820 -0.000 0.000 2.435 408 A HA 0.716 5.036 4.320 -0.000 0.000 0.296 408 A C 0.181 177.733 177.584 -0.053 0.000 1.147 408 A CA -0.140 51.890 52.037 -0.012 0.000 0.775 408 A CB 1.059 20.059 19.000 0.000 0.000 1.340 408 A HN 1.303 nan 8.150 nan 0.000 0.427 409 S N 1.075 116.727 115.700 -0.079 0.000 3.292 409 S HA -0.220 4.249 4.470 -0.000 0.000 0.360 409 S C 0.091 174.663 174.600 -0.047 0.000 0.930 409 S CA 0.969 59.125 58.200 -0.073 0.000 1.317 409 S CB -2.131 61.012 63.200 -0.096 0.000 0.920 409 S HN 2.034 nan 8.310 nan 0.000 0.540 410 N N 0.019 118.697 118.700 -0.037 0.000 2.727 410 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 410 N C 1.195 176.693 175.510 -0.020 0.000 1.048 410 N CA 2.211 55.246 53.050 -0.024 0.000 0.714 410 N CB -1.699 36.774 38.487 -0.022 0.000 0.959 410 N HN 2.179 nan 8.380 nan 0.000 0.544 411 G N -1.230 107.553 108.800 -0.028 0.000 2.162 411 G HA2 -0.416 3.543 3.960 -0.000 0.000 0.260 411 G HA3 -0.416 3.543 3.960 -0.000 0.000 0.260 411 G C 0.817 175.698 174.900 -0.031 0.000 0.976 411 G CA 0.747 45.829 45.100 -0.030 0.000 0.655 411 G HN 0.565 nan 8.290 nan 0.000 0.533 412 Q N -0.921 118.859 119.800 -0.033 0.000 2.224 412 Q HA 0.160 4.500 4.340 -0.000 0.000 0.203 412 Q C 0.785 176.768 176.000 -0.029 0.000 0.970 412 Q CA 1.295 57.079 55.803 -0.032 0.000 0.865 412 Q CB 0.331 29.047 28.738 -0.038 0.000 0.922 412 Q HN 0.497 nan 8.270 nan 0.000 0.445 413 V N 1.499 121.396 119.914 -0.029 0.000 2.350 413 V HA 0.376 4.496 4.120 -0.000 0.000 0.285 413 V C -0.507 175.537 176.094 -0.083 0.000 1.014 413 V CA -0.552 61.748 62.300 -0.000 0.000 0.831 413 V CB 1.461 33.343 31.823 0.098 0.000 1.000 413 V HN 0.124 nan 8.190 nan 0.000 0.433 414 R N 3.314 123.702 120.500 -0.188 0.000 2.574 414 R HA 0.822 5.162 4.340 -0.000 0.000 0.288 414 R C -1.713 174.249 176.300 -0.564 0.000 1.004 414 R CA -0.634 55.160 56.100 -0.509 0.000 0.895 414 R CB 2.780 32.628 30.300 -0.754 0.000 1.191 414 R HN 0.487 nan 8.270 nan 0.000 0.444 415 V N 2.795 122.337 119.914 -0.621 0.000 2.638 415 V HA 0.550 4.670 4.120 -0.000 0.000 0.306 415 V C -0.769 175.070 176.094 -0.426 0.000 1.052 415 V CA -0.860 61.231 62.300 -0.349 0.000 0.885 415 V CB 2.051 33.784 31.823 -0.150 0.000 0.999 415 V HN 0.634 nan 8.190 nan 0.000 0.424 416 W N 2.930 124.227 121.300 -0.006 0.000 2.844 416 W HA 0.694 5.353 4.660 -0.000 0.000 0.340 416 W C -0.224 176.391 176.519 0.158 0.000 1.093 416 W CA -0.909 56.468 57.345 0.054 0.000 1.212 416 W CB 2.685 32.138 29.460 -0.012 0.000 1.422 416 W HN 0.390 nan 8.180 nan 0.000 0.515 417 R N 0.744 121.516 120.500 0.454 0.000 2.711 417 R HA 0.422 4.762 4.340 -0.000 0.000 0.284 417 R C 0.488 176.973 176.300 0.308 0.000 0.968 417 R CA -0.253 56.052 56.100 0.342 0.000 0.924 417 R CB 2.150 32.547 30.300 0.161 0.000 1.162 417 R HN 0.514 nan 8.270 nan 0.000 0.465 418 S N 0.000 115.742 115.700 0.070 0.000 2.498 418 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 418 S CA 0.000 57.979 58.200 -0.369 0.000 1.107 418 S CB 0.000 62.972 63.200 -0.379 0.000 0.593 418 S HN 0.000 nan 8.310 nan 0.000 0.517