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 2hez_1_B DATA FIRST_RESID 2 DATA SEQUENCE TGVRFSDDEG NTYFGRNLDW SFSYGETILV TPRGYHYDTV FGAGGKAKPN DATA SEQUENCE AVIGVGVVMA DRPMYFDCAN EHGLAIAGLN FPGYASFVHE PVEGTENVAT DATA SEQUENCE FEFPLWVARN FDSVDEVEET LRNVTLVSQI VPGQQESLLH WFIGDGKRSI DATA SEQUENCE VVEQMADGMH VHHDDVDVLT NQPTFDFHME NLRNYMCVSN EMAEPTSWGK DATA SEQUENCE ASLTAWGAGV GMHGIPGDVS SPSRFVRVAY TNAHYPQQND EAANVSRLFH DATA SEQUENCE TLGSVQMVDG MAKMGDGQFE RTLFTSGYSS KTNTYYMNTY DDPAIRSYAM DATA SEQUENCE ADYDMDSSEL ISVAR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.532 174.700 -0.280 0.000 1.109 2 T CA 0.000 61.964 62.100 -0.227 0.000 1.349 2 T CB 0.000 68.761 68.868 -0.179 0.000 0.612 3 G N 0.519 109.038 108.800 -0.467 0.000 2.563 3 G HA2 0.774 4.734 3.960 -0.000 0.000 0.302 3 G HA3 0.774 4.734 3.960 -0.000 0.000 0.302 3 G C -1.650 172.783 174.900 -0.778 0.000 1.301 3 G CA -0.692 44.031 45.100 -0.629 0.000 0.965 3 G HN 0.750 nan 8.290 nan 0.000 0.480 4 V N 0.726 120.350 119.914 -0.483 0.000 2.932 4 V HA 0.703 4.823 4.120 -0.000 0.000 0.307 4 V C -0.451 175.644 176.094 0.002 0.000 1.147 4 V CA -0.893 61.285 62.300 -0.202 0.000 0.951 4 V CB 2.281 34.029 31.823 -0.126 0.000 1.031 4 V HN 0.887 nan 8.190 nan 0.000 0.426 5 R N 3.338 123.949 120.500 0.185 0.000 2.725 5 R HA 0.823 5.163 4.340 -0.000 0.000 0.277 5 R C -1.917 174.504 176.300 0.200 0.000 0.987 5 R CA -0.341 55.821 56.100 0.104 0.000 0.901 5 R CB 2.323 32.701 30.300 0.130 0.000 1.207 5 R HN 0.697 nan 8.270 nan 0.000 0.463 6 F N -1.256 118.759 119.950 0.107 0.000 2.779 6 F HA 0.630 5.157 4.527 -0.000 0.000 0.316 6 F C -1.267 174.621 175.800 0.148 0.000 1.164 6 F CA -0.944 57.105 58.000 0.080 0.000 0.924 6 F CB 1.442 40.442 39.000 0.000 0.000 1.348 6 F HN 0.315 nan 8.300 nan 0.000 0.467 7 S N -0.137 115.788 115.700 0.375 0.000 2.638 7 S HA 0.571 5.040 4.470 -0.000 0.000 0.302 7 S C -1.159 173.659 174.600 0.364 0.000 1.096 7 S CA -0.527 57.851 58.200 0.297 0.000 0.953 7 S CB 1.209 64.508 63.200 0.165 0.000 1.107 7 S HN 0.843 nan 8.310 nan 0.000 0.503 8 D N 0.592 121.187 120.400 0.325 0.000 2.453 8 D HA 0.214 4.854 4.640 -0.000 0.000 0.282 8 D C 0.108 176.490 176.300 0.137 0.000 1.222 8 D CA -0.185 53.943 54.000 0.214 0.000 1.079 8 D CB -0.008 40.931 40.800 0.231 0.000 1.128 8 D HN 0.423 nan 8.370 nan 0.000 0.568 9 D N -1.182 119.276 120.400 0.097 0.000 2.339 9 D HA -0.004 4.636 4.640 -0.000 0.000 0.217 9 D C 0.450 176.785 176.300 0.059 0.000 1.050 9 D CA 0.349 54.389 54.000 0.067 0.000 0.856 9 D CB 0.332 41.161 40.800 0.048 0.000 0.922 9 D HN 0.511 nan 8.370 nan 0.000 0.518 10 E N -0.276 119.966 120.200 0.070 0.000 2.498 10 E HA 0.232 4.582 4.350 -0.000 0.000 0.203 10 E C 0.869 177.496 176.600 0.045 0.000 1.013 10 E CA -0.139 56.292 56.400 0.052 0.000 0.927 10 E CB 0.942 30.674 29.700 0.053 0.000 1.012 10 E HN 0.176 nan 8.360 nan 0.000 0.482 11 G N 1.888 110.722 108.800 0.056 0.000 2.137 11 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.237 11 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.237 11 G C -0.186 174.721 174.900 0.012 0.000 1.002 11 G CA 0.118 45.241 45.100 0.038 0.000 0.702 11 G HN 0.255 nan 8.290 nan 0.000 0.515 12 N N 0.031 118.738 118.700 0.013 0.000 2.424 12 N HA 0.518 5.258 4.740 -0.000 0.000 0.257 12 N C 0.221 175.611 175.510 -0.201 0.000 1.250 12 N CA 0.413 53.401 53.050 -0.104 0.000 0.946 12 N CB 0.531 38.932 38.487 -0.144 0.000 1.175 12 N HN 0.091 nan 8.380 nan 0.000 0.477 13 T N 1.492 115.814 114.554 -0.387 0.000 2.771 13 T HA 0.256 4.606 4.350 -0.000 0.000 0.291 13 T C -1.042 173.181 174.700 -0.796 0.000 0.954 13 T CA 0.037 61.913 62.100 -0.373 0.000 1.045 13 T CB -0.084 68.691 68.868 -0.155 0.000 0.917 13 T HN 0.236 nan 8.240 nan 0.000 0.484 14 Y N 2.989 123.072 120.300 -0.363 0.000 2.326 14 Y HA 0.600 5.150 4.550 -0.000 0.000 0.331 14 Y C -0.478 175.177 175.900 -0.409 0.000 0.962 14 Y CA -1.330 56.432 58.100 -0.563 0.000 1.167 14 Y CB 1.215 38.991 38.460 -1.141 0.000 1.148 14 Y HN 0.678 nan 8.280 nan 0.000 0.463 15 F N 2.046 121.880 119.950 -0.193 0.000 2.591 15 F HA 0.886 5.413 4.527 -0.000 0.000 0.309 15 F C -0.317 175.464 175.800 -0.032 0.000 1.098 15 F CA -0.419 57.546 58.000 -0.059 0.000 0.937 15 F CB 1.909 40.922 39.000 0.021 0.000 1.250 15 F HN 0.568 nan 8.300 nan 0.000 0.447 16 G N 3.475 112.182 108.800 -0.155 0.000 2.550 16 G HA2 0.658 4.618 3.960 -0.000 0.000 0.293 16 G HA3 0.658 4.618 3.960 -0.000 0.000 0.293 16 G C -2.284 172.497 174.900 -0.199 0.000 1.402 16 G CA -1.008 44.039 45.100 -0.088 0.000 0.784 16 G HN 0.979 nan 8.290 nan 0.000 0.482 17 R N -1.337 119.093 120.500 -0.117 0.000 2.709 17 R HA 0.494 4.834 4.340 -0.000 0.000 0.270 17 R C -1.544 174.687 176.300 -0.115 0.000 1.038 17 R CA -0.926 55.102 56.100 -0.121 0.000 0.872 17 R CB 0.287 30.587 30.300 -0.000 0.000 1.259 17 R HN 0.539 nan 8.270 nan 0.000 0.473 18 N N 0.298 118.906 118.700 -0.153 0.000 2.456 18 N HA 0.492 5.232 4.740 -0.000 0.000 0.296 18 N C -1.285 174.061 175.510 -0.272 0.000 1.102 18 N CA -0.924 52.016 53.050 -0.183 0.000 0.924 18 N CB 1.811 40.224 38.487 -0.123 0.000 1.186 18 N HN 0.447 nan 8.380 nan 0.000 0.492 19 L N 2.010 122.928 121.223 -0.508 0.000 2.280 19 L HA 0.372 4.712 4.340 -0.000 0.000 0.287 19 L C -1.257 175.459 176.870 -0.256 0.000 1.023 19 L CA -0.514 54.011 54.840 -0.524 0.000 0.819 19 L CB 0.546 41.947 42.059 -1.095 0.000 1.212 19 L HN 0.480 nan 8.230 nan 0.000 0.420 20 D N 5.819 126.166 120.400 -0.088 0.000 2.308 20 D HA 0.403 5.042 4.640 -0.000 0.000 0.242 20 D C -1.106 175.340 176.300 0.243 0.000 1.059 20 D CA 0.029 54.054 54.000 0.042 0.000 0.830 20 D CB 1.704 42.533 40.800 0.048 0.000 1.161 20 D HN 0.520 nan 8.370 nan 0.000 0.494 21 W N 0.337 121.553 121.300 -0.140 0.000 2.926 21 W HA -0.002 4.657 4.660 -0.000 0.000 0.361 21 W C 0.526 176.948 176.519 -0.161 0.000 1.195 21 W CA -0.570 56.666 57.345 -0.181 0.000 1.177 21 W CB 1.310 30.596 29.460 -0.290 0.000 1.453 21 W HN 0.295 nan 8.180 nan 0.000 0.571 22 S N 0.360 115.658 115.700 -0.669 0.000 2.395 22 S HA 0.058 4.528 4.470 -0.000 0.000 0.225 22 S C -0.007 174.567 174.600 -0.044 0.000 1.027 22 S CA 0.964 58.976 58.200 -0.314 0.000 0.965 22 S CB -0.030 63.011 63.200 -0.265 0.000 0.812 22 S HN 0.468 nan 8.310 nan 0.000 0.482 23 F N 0.305 120.229 119.950 -0.043 0.000 2.601 23 F HA 0.780 5.307 4.527 -0.000 0.000 0.309 23 F C -0.355 175.474 175.800 0.048 0.000 1.089 23 F CA -1.541 56.450 58.000 -0.015 0.000 0.940 23 F CB 1.239 40.194 39.000 -0.075 0.000 1.273 23 F HN -0.069 nan 8.300 nan 0.000 0.450 24 S N 1.320 117.137 115.700 0.194 0.000 2.568 24 S HA 0.172 4.642 4.470 -0.000 0.000 0.282 24 S C -0.303 174.437 174.600 0.234 0.000 1.338 24 S CA -0.142 58.185 58.200 0.211 0.000 1.045 24 S CB 0.108 63.458 63.200 0.249 0.000 0.873 24 S HN 0.635 nan 8.310 nan 0.000 0.516 25 Y N 2.708 123.188 120.300 0.300 0.000 2.645 25 Y HA 0.319 4.869 4.550 -0.000 0.000 0.307 25 Y C 1.787 177.813 175.900 0.209 0.000 1.151 25 Y CA 0.107 58.391 58.100 0.306 0.000 1.291 25 Y CB -0.135 38.495 38.460 0.284 0.000 1.135 25 Y HN 1.027 nan 8.280 nan 0.000 0.523 26 G N 0.461 109.436 108.800 0.292 0.000 2.179 26 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.257 26 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.257 26 G C 0.252 175.211 174.900 0.098 0.000 1.010 26 G CA 0.355 45.559 45.100 0.172 0.000 0.736 26 G HN 0.453 nan 8.290 nan 0.000 0.513 27 E N 0.113 120.388 120.200 0.126 0.000 2.422 27 E HA 0.487 4.837 4.350 -0.000 0.000 0.260 27 E C -0.100 176.429 176.600 -0.118 0.000 1.108 27 E CA 0.727 57.098 56.400 -0.048 0.000 0.943 27 E CB 0.986 30.701 29.700 0.024 0.000 0.961 27 E HN 0.202 nan 8.360 nan 0.000 0.443 28 T N 1.181 115.601 114.554 -0.224 0.000 2.821 28 T HA 0.379 4.729 4.350 -0.000 0.000 0.306 28 T C -0.393 174.128 174.700 -0.298 0.000 1.313 28 T CA -0.694 61.275 62.100 -0.220 0.000 1.012 28 T CB 0.923 69.691 68.868 -0.167 0.000 1.298 28 T HN 0.450 nan 8.240 nan 0.000 0.502 29 I N 2.309 122.672 120.570 -0.345 0.000 2.692 29 I HA 0.358 4.528 4.170 -0.000 0.000 0.284 29 I C -0.656 175.246 176.117 -0.358 0.000 1.159 29 I CA 0.226 61.261 61.300 -0.441 0.000 1.423 29 I CB 0.520 38.072 38.000 -0.747 0.000 1.380 29 I HN 0.297 nan 8.210 nan 0.000 0.580 30 L N 7.705 128.725 121.223 -0.338 0.000 2.541 30 L HA 0.464 4.804 4.340 -0.000 0.000 0.266 30 L C -1.053 175.674 176.870 -0.240 0.000 0.966 30 L CA -0.331 54.343 54.840 -0.278 0.000 0.871 30 L CB 1.546 43.428 42.059 -0.295 0.000 1.232 30 L HN 0.238 nan 8.230 nan 0.000 0.408 31 V N 3.201 122.911 119.914 -0.340 0.000 2.509 31 V HA 0.590 4.710 4.120 -0.000 0.000 0.284 31 V C 0.279 176.220 176.094 -0.256 0.000 1.047 31 V CA -0.352 61.745 62.300 -0.337 0.000 0.952 31 V CB 1.593 33.140 31.823 -0.461 0.000 0.988 31 V HN 0.793 nan 8.190 nan 0.000 0.469 32 T N 6.466 120.893 114.554 -0.213 0.000 2.977 32 T HA 0.373 4.723 4.350 -0.000 0.000 0.346 32 T C -2.619 171.988 174.700 -0.155 0.000 1.140 32 T CA -1.029 60.914 62.100 -0.262 0.000 1.040 32 T CB 1.328 70.059 68.868 -0.227 0.000 1.046 32 T HN 0.447 nan 8.240 nan 0.000 0.494 33 P HA 0.255 nan 4.420 nan 0.000 0.272 33 P C 0.977 178.302 177.300 0.041 0.000 1.223 33 P CA -0.486 62.609 63.100 -0.008 0.000 0.784 33 P CB 0.882 32.604 31.700 0.037 0.000 0.923 34 R N 1.551 122.064 120.500 0.022 0.000 2.117 34 R HA -0.109 4.231 4.340 -0.000 0.000 0.243 34 R C 1.837 178.183 176.300 0.077 0.000 1.143 34 R CA 1.832 57.951 56.100 0.032 0.000 0.968 34 R CB -0.999 29.306 30.300 0.009 0.000 0.863 34 R HN 0.622 nan 8.270 nan 0.000 0.444 35 G N -0.449 108.405 108.800 0.090 0.000 3.383 35 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.251 35 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.251 35 G C -0.359 174.629 174.900 0.147 0.000 1.203 35 G CA -0.479 44.679 45.100 0.095 0.000 0.852 35 G HN 0.208 nan 8.290 nan 0.000 0.531 36 Y N 1.280 121.607 120.300 0.044 0.000 2.402 36 Y HA 0.424 4.974 4.550 -0.000 0.000 0.333 36 Y C 0.140 176.109 175.900 0.115 0.000 1.076 36 Y CA -1.405 56.734 58.100 0.064 0.000 1.299 36 Y CB 0.416 38.891 38.460 0.025 0.000 1.197 36 Y HN 0.226 nan 8.280 nan 0.000 0.517 37 H N 6.434 125.218 119.070 -0.477 0.000 2.668 37 H HA 0.218 4.774 4.556 -0.000 0.000 0.303 37 H C -1.904 173.087 175.328 -0.563 0.000 1.074 37 H CA -0.197 55.631 56.048 -0.366 0.000 1.406 37 H CB 0.061 29.688 29.762 -0.225 0.000 1.442 37 H HN 0.672 nan 8.280 nan 0.000 0.482 38 Y N 4.765 124.556 120.300 -0.849 0.000 2.331 38 Y HA 0.270 4.820 4.550 -0.000 0.000 0.334 38 Y C -1.063 174.538 175.900 -0.500 0.000 0.960 38 Y CA -1.126 56.645 58.100 -0.547 0.000 1.130 38 Y CB 1.103 39.529 38.460 -0.056 0.000 1.164 38 Y HN 0.660 nan 8.280 nan 0.000 0.458 39 D N 4.584 124.326 120.400 -1.096 0.000 2.359 39 D HA 0.103 4.743 4.640 -0.000 0.000 0.230 39 D C -0.213 175.480 176.300 -1.012 0.000 1.118 39 D CA -0.090 53.419 54.000 -0.818 0.000 0.844 39 D CB 1.212 41.756 40.800 -0.428 0.000 1.059 39 D HN 0.654 nan 8.370 nan 0.000 0.493 40 T N -0.845 113.338 114.554 -0.619 0.000 2.784 40 T HA 0.038 4.388 4.350 -0.000 0.000 0.291 40 T C 1.632 176.148 174.700 -0.307 0.000 0.942 40 T CA -0.712 61.185 62.100 -0.338 0.000 1.161 40 T CB 0.959 69.778 68.868 -0.081 0.000 0.885 40 T HN 0.069 nan 8.240 nan 0.000 0.534 41 V N 2.716 122.434 119.914 -0.325 0.000 2.527 41 V HA -0.137 3.983 4.120 -0.000 0.000 0.255 41 V C 1.136 176.728 176.094 -0.837 0.000 1.081 41 V CA 1.825 63.797 62.300 -0.546 0.000 1.092 41 V CB -0.848 30.649 31.823 -0.544 0.000 0.673 41 V HN 0.963 nan 8.190 nan 0.000 0.470 42 F N -0.774 119.112 119.950 -0.108 0.000 2.791 42 F HA 0.533 5.060 4.527 -0.000 0.000 0.316 42 F C 1.399 177.139 175.800 -0.100 0.000 1.134 42 F CA 0.056 57.998 58.000 -0.097 0.000 1.222 42 F CB 0.153 39.087 39.000 -0.111 0.000 1.034 42 F HN 0.094 nan 8.300 nan 0.000 0.516 43 G N 1.293 110.079 108.800 -0.024 0.000 2.273 43 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.280 43 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.280 43 G C 0.370 175.268 174.900 -0.003 0.000 1.047 43 G CA 0.025 45.113 45.100 -0.021 0.000 0.869 43 G HN 0.721 nan 8.290 nan 0.000 0.502 44 A N 0.059 122.856 122.820 -0.038 0.000 2.477 44 A HA 0.700 5.020 4.320 -0.000 0.000 0.246 44 A C 1.406 179.058 177.584 0.113 0.000 1.078 44 A CA 0.739 52.749 52.037 -0.045 0.000 0.770 44 A CB 0.423 19.211 19.000 -0.353 0.000 1.011 44 A HN 1.934 nan 8.150 nan 0.000 0.494 45 G N 0.981 109.884 108.800 0.173 0.000 2.562 45 G HA2 0.420 4.380 3.960 -0.000 0.000 0.233 45 G HA3 0.420 4.380 3.960 -0.000 0.000 0.233 45 G C 0.624 175.710 174.900 0.308 0.000 1.266 45 G CA 0.278 45.494 45.100 0.194 0.000 0.852 45 G HN 1.187 nan 8.290 nan 0.000 0.581 46 G N 0.076 108.972 108.800 0.161 0.000 3.310 46 G HA2 0.700 4.660 3.960 -0.000 0.000 0.176 46 G HA3 0.700 4.660 3.960 -0.000 0.000 0.176 46 G C -0.192 174.667 174.900 -0.068 0.000 1.307 46 G CA 0.015 45.168 45.100 0.088 0.000 0.935 46 G HN 0.971 nan 8.290 nan 0.000 0.628 47 K N -1.858 118.488 120.400 -0.089 0.000 2.583 47 K HA 0.568 4.887 4.320 -0.000 0.000 0.260 47 K C 0.440 176.999 176.600 -0.068 0.000 0.931 47 K CA -0.017 56.197 56.287 -0.120 0.000 0.849 47 K CB 1.469 33.830 32.500 -0.232 0.000 1.347 47 K HN 0.562 nan 8.250 nan 0.000 0.425 48 A N 2.829 125.621 122.820 -0.046 0.000 1.883 48 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 48 A C 0.720 178.293 177.584 -0.018 0.000 1.186 48 A CA 1.608 53.633 52.037 -0.020 0.000 0.624 48 A CB -0.516 18.474 19.000 -0.017 0.000 0.822 48 A HN 0.676 nan 8.150 nan 0.000 0.444 49 K N 0.980 121.360 120.400 -0.032 0.000 2.403 49 K HA 0.338 4.658 4.320 -0.000 0.000 0.235 49 K C -3.051 173.527 176.600 -0.036 0.000 1.142 49 K CA -2.984 53.288 56.287 -0.024 0.000 1.114 49 K CB -0.622 31.867 32.500 -0.019 0.000 1.777 49 K HN 0.242 nan 8.250 nan 0.000 0.424 50 P HA 0.028 nan 4.420 nan 0.000 0.268 50 P C -0.488 176.768 177.300 -0.073 0.000 1.205 50 P CA -0.171 62.890 63.100 -0.065 0.000 0.771 50 P CB 0.495 32.176 31.700 -0.030 0.000 0.858 51 N N 0.539 119.166 118.700 -0.121 0.000 2.441 51 N HA 0.166 4.905 4.740 -0.000 0.000 0.251 51 N C 0.375 175.780 175.510 -0.174 0.000 1.242 51 N CA 0.058 53.002 53.050 -0.175 0.000 0.898 51 N CB 0.113 38.455 38.487 -0.242 0.000 1.100 51 N HN 0.477 nan 8.380 nan 0.000 0.443 52 A N 1.301 124.005 122.820 -0.193 0.000 2.462 52 A HA 0.388 4.708 4.320 -0.000 0.000 0.243 52 A C -0.115 177.332 177.584 -0.229 0.000 1.076 52 A CA -0.197 51.739 52.037 -0.168 0.000 0.773 52 A CB 0.309 19.225 19.000 -0.140 0.000 1.010 52 A HN 0.397 nan 8.150 nan 0.000 0.493 53 V N 3.620 123.396 119.914 -0.229 0.000 2.686 53 V HA 0.527 4.647 4.120 -0.000 0.000 0.306 53 V C -0.291 175.587 176.094 -0.361 0.000 1.065 53 V CA -0.312 61.794 62.300 -0.323 0.000 0.894 53 V CB 1.537 33.169 31.823 -0.318 0.000 1.004 53 V HN 0.871 nan 8.190 nan 0.000 0.424 54 I N 2.458 122.731 120.570 -0.494 0.000 2.785 54 I HA 0.969 5.139 4.170 -0.000 0.000 0.302 54 I C 0.309 175.814 176.117 -1.020 0.000 1.069 54 I CA 0.006 60.951 61.300 -0.591 0.000 1.045 54 I CB 2.351 40.098 38.000 -0.422 0.000 1.236 54 I HN 0.840 nan 8.210 nan 0.000 0.429 55 G N 4.299 112.450 108.800 -1.082 0.000 2.348 55 G HA2 0.471 4.431 3.960 -0.000 0.000 0.296 55 G HA3 0.471 4.431 3.960 -0.000 0.000 0.296 55 G C -2.149 172.441 174.900 -0.517 0.000 1.258 55 G CA -0.426 43.952 45.100 -1.202 0.000 0.868 55 G HN 0.486 nan 8.290 nan 0.000 0.488 56 V N 0.050 119.900 119.914 -0.106 0.000 2.709 56 V HA 0.966 5.086 4.120 -0.000 0.000 0.308 56 V C 0.618 176.677 176.094 -0.058 0.000 1.062 56 V CA 0.569 62.816 62.300 -0.087 0.000 0.901 56 V CB 1.260 33.030 31.823 -0.088 0.000 1.003 56 V HN 2.077 nan 8.190 nan 0.000 0.425 57 G N 2.283 110.866 108.800 -0.363 0.000 2.342 57 G HA2 0.610 4.570 3.960 -0.000 0.000 0.297 57 G HA3 0.610 4.570 3.960 -0.000 0.000 0.297 57 G C -1.389 173.172 174.900 -0.565 0.000 1.313 57 G CA 0.142 44.845 45.100 -0.662 0.000 0.830 57 G HN 1.235 nan 8.290 nan 0.000 0.506 58 V N -2.165 117.429 119.914 -0.532 0.000 3.019 58 V HA 0.891 5.011 4.120 -0.000 0.000 0.317 58 V C -0.046 175.861 176.094 -0.310 0.000 1.094 58 V CA -1.137 60.967 62.300 -0.328 0.000 1.000 58 V CB 1.605 33.298 31.823 -0.217 0.000 1.060 58 V HN 0.870 nan 8.190 nan 0.000 0.443 59 V N 3.609 123.389 119.914 -0.223 0.000 2.370 59 V HA 0.575 4.694 4.120 -0.000 0.000 0.279 59 V C 0.084 176.099 176.094 -0.130 0.000 1.029 59 V CA -0.161 62.027 62.300 -0.187 0.000 0.870 59 V CB 0.875 32.602 31.823 -0.161 0.000 0.984 59 V HN 0.900 nan 8.190 nan 0.000 0.451 60 M N 3.266 122.787 119.600 -0.131 0.000 2.518 60 M HA 0.710 5.189 4.480 -0.000 0.000 0.300 60 M C 0.519 176.764 176.300 -0.092 0.000 1.175 60 M CA -0.294 54.938 55.300 -0.114 0.000 0.890 60 M CB 2.149 34.651 32.600 -0.163 0.000 1.710 60 M HN 0.865 nan 8.290 nan 0.000 0.453 61 A N 1.662 124.441 122.820 -0.067 0.000 5.578 61 A HA -0.289 4.030 4.320 -0.000 0.000 0.312 61 A C 0.314 177.896 177.584 -0.003 0.000 1.861 61 A CA 1.827 53.846 52.037 -0.030 0.000 0.719 61 A CB -1.434 17.554 19.000 -0.020 0.000 1.323 61 A HN 1.027 nan 8.150 nan 0.000 0.387 62 D N -0.048 120.378 120.400 0.042 0.000 2.892 62 D HA 0.411 5.051 4.640 -0.000 0.000 0.291 62 D C 0.197 176.584 176.300 0.146 0.000 1.341 62 D CA -0.084 53.962 54.000 0.077 0.000 0.844 62 D CB -0.099 40.763 40.800 0.104 0.000 1.093 62 D HN 0.532 nan 8.370 nan 0.000 0.480 63 R N 1.090 121.641 120.500 0.085 0.000 2.407 63 R HA 0.440 4.780 4.340 -0.000 0.000 0.303 63 R C -2.405 173.839 176.300 -0.093 0.000 0.981 63 R CA -1.929 54.244 56.100 0.121 0.000 0.905 63 R CB 1.426 31.860 30.300 0.224 0.000 1.099 63 R HN 0.165 nan 8.270 nan 0.000 0.459 64 P HA 0.118 nan 4.420 nan 0.000 0.287 64 P C -0.861 176.172 177.300 -0.446 0.000 1.307 64 P CA -0.021 62.780 63.100 -0.497 0.000 0.777 64 P CB 0.812 32.100 31.700 -0.688 0.000 0.883 65 M N 4.447 123.788 119.600 -0.431 0.000 2.208 65 M HA 0.264 4.744 4.480 -0.000 0.000 0.352 65 M C -0.766 175.381 176.300 -0.255 0.000 1.137 65 M CA -0.630 54.541 55.300 -0.215 0.000 1.091 65 M CB 0.473 33.000 32.600 -0.121 0.000 1.309 65 M HN 0.229 nan 8.290 nan 0.000 0.408 66 Y N 2.311 122.593 120.300 -0.030 0.000 2.336 66 Y HA 0.188 4.738 4.550 -0.000 0.000 0.335 66 Y C 0.648 176.663 175.900 0.192 0.000 1.046 66 Y CA -0.142 57.928 58.100 -0.050 0.000 1.198 66 Y CB 0.459 38.887 38.460 -0.054 0.000 1.182 66 Y HN 0.543 nan 8.280 nan 0.000 0.502 67 F N 0.841 120.968 119.950 0.295 0.000 2.102 67 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 67 F C 0.866 176.858 175.800 0.320 0.000 1.105 67 F CA 1.068 59.243 58.000 0.291 0.000 1.239 67 F CB -0.358 38.852 39.000 0.351 0.000 0.991 67 F HN 0.437 nan 8.300 nan 0.000 0.474 68 D N -1.963 118.733 120.400 0.492 0.000 2.623 68 D HA 0.441 5.080 4.640 -0.000 0.000 0.241 68 D C -1.197 175.121 176.300 0.030 0.000 1.241 68 D CA -0.593 53.615 54.000 0.347 0.000 0.788 68 D CB 2.445 43.558 40.800 0.522 0.000 1.413 68 D HN 0.217 nan 8.370 nan 0.000 0.429 69 C N -1.270 117.912 119.300 -0.197 0.000 3.312 69 C HA 0.968 5.428 4.460 -0.000 0.000 0.332 69 C C -1.526 173.145 174.990 -0.533 0.000 1.340 69 C CA -0.484 58.150 59.018 -0.640 0.000 1.265 69 C CB 1.011 27.937 27.740 -1.357 0.000 1.563 69 C HN 1.108 nan 8.230 nan 0.000 0.471 70 A N 1.828 124.264 122.820 -0.640 0.000 2.515 70 A HA 0.900 5.220 4.320 -0.000 0.000 0.298 70 A C -0.691 176.475 177.584 -0.696 0.000 1.059 70 A CA -0.282 51.272 52.037 -0.806 0.000 0.698 70 A CB 1.379 19.498 19.000 -1.468 0.000 1.289 70 A HN 1.658 nan 8.150 nan 0.000 0.404 71 N N -0.023 118.330 118.700 -0.578 0.000 2.478 71 N HA 0.231 4.970 4.740 -0.000 0.000 0.275 71 N C 0.629 175.935 175.510 -0.342 0.000 1.221 71 N CA -0.085 52.713 53.050 -0.421 0.000 0.979 71 N CB 0.387 38.661 38.487 -0.354 0.000 1.202 71 N HN 0.751 nan 8.380 nan 0.000 0.564 72 E N -1.041 118.934 120.200 -0.375 0.000 2.401 72 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 72 E C -0.255 176.146 176.600 -0.331 0.000 1.023 72 E CA 1.138 57.335 56.400 -0.339 0.000 0.859 72 E CB -0.606 28.868 29.700 -0.378 0.000 0.780 72 E HN 0.775 nan 8.360 nan 0.000 0.523 73 H N -0.719 118.321 119.070 -0.049 0.000 2.469 73 H HA 0.360 4.915 4.556 -0.000 0.000 0.286 73 H C 0.710 176.024 175.328 -0.022 0.000 1.106 73 H CA -0.188 55.839 56.048 -0.034 0.000 1.055 73 H CB 1.296 31.026 29.762 -0.055 0.000 1.618 73 H HN 0.323 nan 8.280 nan 0.000 0.559 74 G N 1.032 109.893 108.800 0.101 0.000 2.157 74 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.248 74 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.248 74 G C -0.160 174.763 174.900 0.038 0.000 0.979 74 G CA -0.026 45.173 45.100 0.165 0.000 0.650 74 G HN 0.300 nan 8.290 nan 0.000 0.529 75 L N 1.034 122.186 121.223 -0.117 0.000 2.312 75 L HA 0.874 5.213 4.340 -0.000 0.000 0.281 75 L C 0.234 176.840 176.870 -0.441 0.000 1.070 75 L CA 0.146 54.849 54.840 -0.230 0.000 0.805 75 L CB 1.404 43.347 42.059 -0.193 0.000 1.174 75 L HN 1.008 nan 8.230 nan 0.000 0.434 76 A N 5.673 128.145 122.820 -0.580 0.000 2.539 76 A HA 0.816 5.136 4.320 -0.000 0.000 0.296 76 A C -1.541 175.460 177.584 -0.973 0.000 1.073 76 A CA -0.496 50.966 52.037 -0.959 0.000 0.700 76 A CB 1.309 19.462 19.000 -1.412 0.000 1.296 76 A HN 0.821 nan 8.150 nan 0.000 0.405 77 I N 0.292 120.423 120.570 -0.732 0.000 2.692 77 I HA 0.761 4.931 4.170 -0.000 0.000 0.293 77 I C -0.634 175.611 176.117 0.213 0.000 1.200 77 I CA -0.371 60.822 61.300 -0.177 0.000 1.036 77 I CB 1.964 39.855 38.000 -0.182 0.000 1.258 77 I HN 1.115 nan 8.210 nan 0.000 0.421 78 A N 4.602 127.759 122.820 0.563 0.000 2.449 78 A HA 0.873 5.193 4.320 -0.000 0.000 0.302 78 A C -0.660 177.204 177.584 0.467 0.000 1.048 78 A CA -0.349 52.016 52.037 0.547 0.000 0.708 78 A CB 1.576 20.922 19.000 0.578 0.000 1.274 78 A HN 0.896 nan 8.150 nan 0.000 0.410 79 G N 0.967 109.969 108.800 0.336 0.000 2.379 79 G HA2 0.609 4.569 3.960 -0.000 0.000 0.327 79 G HA3 0.609 4.569 3.960 -0.000 0.000 0.327 79 G C -0.728 174.120 174.900 -0.087 0.000 1.145 79 G CA -0.476 44.608 45.100 -0.027 0.000 0.905 79 G HN 0.705 nan 8.290 nan 0.000 0.466 80 L N 1.376 122.481 121.223 -0.195 0.000 2.401 80 L HA 0.430 4.770 4.340 -0.000 0.000 0.266 80 L C 0.078 176.956 176.870 0.014 0.000 0.991 80 L CA -1.089 53.719 54.840 -0.054 0.000 0.818 80 L CB 2.198 44.262 42.059 0.008 0.000 1.321 80 L HN 0.532 nan 8.230 nan 0.000 0.413 81 N N 1.060 119.760 118.700 0.000 0.000 2.458 81 N HA 0.056 4.796 4.740 -0.000 0.000 0.258 81 N C -0.970 174.640 175.510 0.167 0.000 1.219 81 N CA 0.186 53.256 53.050 0.033 0.000 0.902 81 N CB 0.640 39.121 38.487 -0.010 0.000 1.076 81 N HN 0.480 nan 8.380 nan 0.000 0.455 82 F N 4.659 124.548 119.950 -0.103 0.000 2.671 82 F HA 0.372 4.898 4.527 -0.000 0.000 0.384 82 F C -2.346 173.464 175.800 0.017 0.000 1.351 82 F CA -1.701 56.202 58.000 -0.162 0.000 1.151 82 F CB 0.547 39.338 39.000 -0.347 0.000 1.147 82 F HN 0.358 nan 8.300 nan 0.000 0.513 83 P HA 0.292 nan 4.420 nan 0.000 0.269 83 P C 0.862 178.118 177.300 -0.074 0.000 1.209 83 P CA 1.452 64.560 63.100 0.014 0.000 0.776 83 P CB 1.211 32.950 31.700 0.065 0.000 0.876 84 G N 1.276 109.967 108.800 -0.182 0.000 2.213 84 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.236 84 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.236 84 G C 0.324 174.687 174.900 -0.895 0.000 0.991 84 G CA 0.165 45.014 45.100 -0.418 0.000 0.629 84 G HN 0.524 nan 8.290 nan 0.000 0.517 85 Y N -0.056 119.943 120.300 -0.501 0.000 2.912 85 Y HA 0.664 5.214 4.550 -0.000 0.000 0.250 85 Y C 1.967 177.636 175.900 -0.384 0.000 1.073 85 Y CA 0.363 58.094 58.100 -0.615 0.000 1.275 85 Y CB -0.194 37.463 38.460 -1.339 0.000 1.470 85 Y HN 0.543 nan 8.280 nan 0.000 0.447 86 A N 0.822 123.534 122.820 -0.180 0.000 2.483 86 A HA 0.459 4.779 4.320 -0.000 0.000 0.238 86 A C 0.272 177.765 177.584 -0.152 0.000 1.070 86 A CA 0.946 52.988 52.037 0.008 0.000 0.770 86 A CB 0.078 19.245 19.000 0.279 0.000 1.008 86 A HN 0.205 nan 8.150 nan 0.000 0.497 87 S N 0.467 115.877 115.700 -0.483 0.000 2.586 87 S HA 0.579 5.048 4.470 -0.000 0.000 0.296 87 S C -1.481 172.805 174.600 -0.524 0.000 1.120 87 S CA -0.589 57.433 58.200 -0.297 0.000 0.927 87 S CB 0.015 63.124 63.200 -0.152 0.000 1.114 87 S HN 0.640 nan 8.310 nan 0.000 0.453 88 F N 2.857 122.786 119.950 -0.036 0.000 2.588 88 F HA 0.640 5.167 4.527 -0.000 0.000 0.314 88 F C 0.534 176.096 175.800 -0.395 0.000 1.069 88 F CA -0.954 56.965 58.000 -0.135 0.000 0.931 88 F CB 1.629 40.585 39.000 -0.074 0.000 1.260 88 F HN 0.478 nan 8.300 nan 0.000 0.465 89 V N -1.153 118.669 119.914 -0.153 0.000 3.185 89 V HA 0.198 4.317 4.120 -0.000 0.000 0.305 89 V C -0.199 175.588 176.094 -0.512 0.000 1.090 89 V CA -0.117 61.990 62.300 -0.323 0.000 1.107 89 V CB 0.634 32.357 31.823 -0.166 0.000 1.061 89 V HN 0.895 nan 8.190 nan 0.000 0.480 90 H N -0.347 118.712 119.070 -0.018 0.000 2.672 90 H HA 0.521 5.076 4.556 -0.000 0.000 0.277 90 H C -0.168 175.080 175.328 -0.135 0.000 1.074 90 H CA -0.125 55.895 56.048 -0.047 0.000 1.173 90 H CB 0.331 30.103 29.762 0.017 0.000 1.558 90 H HN 0.785 nan 8.280 nan 0.000 0.539 91 E N 1.138 121.262 120.200 -0.127 0.000 2.308 91 E HA 0.275 4.624 4.350 -0.000 0.000 0.275 91 E C -2.702 173.743 176.600 -0.259 0.000 0.890 91 E CA -2.355 53.941 56.400 -0.174 0.000 0.754 91 E CB 2.407 32.076 29.700 -0.052 0.000 1.207 91 E HN 0.006 nan 8.360 nan 0.000 0.426 92 P HA -0.016 nan 4.420 nan 0.000 0.267 92 P C -0.877 176.339 177.300 -0.140 0.000 1.201 92 P CA -0.133 62.812 63.100 -0.259 0.000 0.775 92 P CB 0.485 32.097 31.700 -0.146 0.000 0.854 93 V N 2.583 122.428 119.914 -0.117 0.000 2.483 93 V HA 0.171 4.290 4.120 -0.000 0.000 0.295 93 V C 0.486 176.550 176.094 -0.049 0.000 1.035 93 V CA -0.727 61.530 62.300 -0.073 0.000 0.896 93 V CB 1.378 33.160 31.823 -0.069 0.000 0.986 93 V HN 0.441 nan 8.190 nan 0.000 0.447 94 E N 2.688 122.870 120.200 -0.031 0.000 2.417 94 E HA 0.269 4.619 4.350 -0.000 0.000 0.261 94 E C 1.169 177.761 176.600 -0.012 0.000 1.000 94 E CA 1.172 57.562 56.400 -0.017 0.000 0.919 94 E CB 0.759 30.454 29.700 -0.009 0.000 0.955 94 E HN 1.065 nan 8.360 nan 0.000 0.455 95 G N 3.129 111.926 108.800 -0.005 0.000 2.160 95 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.251 95 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.251 95 G C 0.446 175.348 174.900 0.003 0.000 1.008 95 G CA 0.852 45.954 45.100 0.003 0.000 0.724 95 G HN 0.690 nan 8.290 nan 0.000 0.514 96 T N -2.424 112.124 114.554 -0.009 0.000 2.940 96 T HA 0.663 5.013 4.350 -0.000 0.000 0.288 96 T C -0.233 174.458 174.700 -0.015 0.000 1.033 96 T CA -0.793 61.300 62.100 -0.012 0.000 1.033 96 T CB 2.325 71.171 68.868 -0.037 0.000 1.079 96 T HN 0.069 nan 8.240 nan 0.000 0.496 97 E N 2.742 122.940 120.200 -0.003 0.000 2.217 97 E HA 0.180 4.529 4.350 -0.000 0.000 0.279 97 E C -0.344 176.160 176.600 -0.160 0.000 1.068 97 E CA -0.154 56.222 56.400 -0.040 0.000 0.882 97 E CB 0.384 30.110 29.700 0.045 0.000 1.039 97 E HN 0.522 nan 8.360 nan 0.000 0.418 98 N N 2.535 121.140 118.700 -0.158 0.000 2.437 98 N HA 0.213 4.953 4.740 -0.000 0.000 0.259 98 N C -0.731 174.653 175.510 -0.211 0.000 0.983 98 N CA -0.262 52.679 53.050 -0.180 0.000 0.937 98 N CB 1.851 40.254 38.487 -0.141 0.000 1.122 98 N HN 0.084 nan 8.380 nan 0.000 0.499 99 V N 1.338 121.063 119.914 -0.314 0.000 2.495 99 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 99 V C 0.305 176.276 176.094 -0.203 0.000 1.031 99 V CA -1.084 61.000 62.300 -0.360 0.000 0.871 99 V CB 1.566 33.030 31.823 -0.598 0.000 0.988 99 V HN 0.675 nan 8.190 nan 0.000 0.432 100 A N 3.152 125.889 122.820 -0.138 0.000 2.409 100 A HA 0.407 4.726 4.320 -0.000 0.000 0.262 100 A C 1.485 178.823 177.584 -0.410 0.000 1.113 100 A CA 0.463 52.353 52.037 -0.245 0.000 0.790 100 A CB 0.314 18.989 19.000 -0.542 0.000 1.046 100 A HN 0.958 nan 8.150 nan 0.000 0.496 101 T N 1.886 116.246 114.554 -0.323 0.000 2.578 101 T HA -0.339 4.011 4.350 -0.000 0.000 0.252 101 T C 1.366 176.099 174.700 0.055 0.000 1.192 101 T CA 3.186 65.180 62.100 -0.176 0.000 1.143 101 T CB -0.804 67.919 68.868 -0.241 0.000 0.848 101 T HN 1.014 nan 8.240 nan 0.000 0.450 102 F N 2.053 122.098 119.950 0.158 0.000 2.604 102 F HA 0.193 4.720 4.527 -0.000 0.000 0.298 102 F C 1.965 177.876 175.800 0.185 0.000 1.131 102 F CA 0.929 59.041 58.000 0.187 0.000 1.457 102 F CB -0.664 38.401 39.000 0.110 0.000 1.095 102 F HN 0.443 nan 8.300 nan 0.000 0.574 103 E N -0.715 119.297 120.200 -0.313 0.000 2.476 103 E HA -0.051 4.299 4.350 -0.000 0.000 0.199 103 E C 1.642 178.311 176.600 0.114 0.000 1.021 103 E CA -0.161 56.213 56.400 -0.043 0.000 0.907 103 E CB -0.790 28.830 29.700 -0.133 0.000 0.974 103 E HN 0.328 nan 8.360 nan 0.000 0.489 104 F N 3.254 123.147 119.950 -0.096 0.000 2.065 104 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 104 F C -0.957 174.860 175.800 0.028 0.000 1.112 104 F CA 1.217 59.158 58.000 -0.098 0.000 1.212 104 F CB -1.092 37.612 39.000 -0.492 0.000 0.975 104 F HN 0.046 nan 8.300 nan 0.000 0.476 105 P HA -0.215 nan 4.420 nan 0.000 0.215 105 P C 2.046 179.301 177.300 -0.076 0.000 1.157 105 P CA 1.755 64.835 63.100 -0.034 0.000 0.874 105 P CB -0.174 31.662 31.700 0.226 0.000 0.790 106 L N -2.005 119.257 121.223 0.065 0.000 2.027 106 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 106 L C 2.281 179.143 176.870 -0.013 0.000 1.074 106 L CA 1.609 56.457 54.840 0.013 0.000 0.745 106 L CB -1.186 40.864 42.059 -0.016 0.000 0.898 106 L HN -0.041 nan 8.230 nan 0.000 0.433 107 W N -0.106 121.120 121.300 -0.123 0.000 2.335 107 W HA -0.255 4.405 4.660 -0.000 0.000 0.311 107 W C 2.618 179.099 176.519 -0.064 0.000 1.213 107 W CA 3.058 60.367 57.345 -0.060 0.000 1.274 107 W CB -0.683 28.788 29.460 0.019 0.000 1.148 107 W HN 0.207 nan 8.180 nan 0.000 0.498 108 V N 0.754 120.529 119.914 -0.231 0.000 2.515 108 V HA -0.080 4.040 4.120 -0.000 0.000 0.250 108 V C 1.941 177.904 176.094 -0.218 0.000 1.058 108 V CA 2.425 64.523 62.300 -0.337 0.000 1.064 108 V CB -1.194 30.255 31.823 -0.623 0.000 0.675 108 V HN 0.195 nan 8.190 nan 0.000 0.461 109 A N 0.277 122.927 122.820 -0.283 0.000 1.897 109 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 109 A C 2.414 179.835 177.584 -0.272 0.000 1.181 109 A CA 1.646 53.507 52.037 -0.294 0.000 0.620 109 A CB -0.596 18.187 19.000 -0.362 0.000 0.821 109 A HN 0.557 nan 8.150 nan 0.000 0.443 110 R N -0.555 119.783 120.500 -0.269 0.000 2.092 110 R HA -0.065 4.274 4.340 -0.000 0.000 0.231 110 R C 1.091 177.192 176.300 -0.331 0.000 1.119 110 R CA 1.692 57.642 56.100 -0.249 0.000 0.970 110 R CB -0.188 30.009 30.300 -0.170 0.000 0.864 110 R HN 0.675 nan 8.270 nan 0.000 0.440 111 N N -1.617 116.764 118.700 -0.532 0.000 2.236 111 N HA 0.106 4.845 4.740 -0.000 0.000 0.196 111 N C -0.908 173.993 175.510 -1.016 0.000 1.114 111 N CA 0.066 52.601 53.050 -0.858 0.000 0.859 111 N CB 0.632 38.328 38.487 -1.317 0.000 0.982 111 N HN -0.064 nan 8.380 nan 0.000 0.493 112 F N -0.703 119.052 119.950 -0.324 0.000 2.603 112 F HA 0.398 4.925 4.527 -0.000 0.000 0.317 112 F C 0.251 175.949 175.800 -0.171 0.000 1.066 112 F CA -1.063 56.786 58.000 -0.252 0.000 0.941 112 F CB 1.688 40.503 39.000 -0.308 0.000 1.291 112 F HN -0.191 nan 8.300 nan 0.000 0.472 113 D N -0.370 120.083 120.400 0.088 0.000 2.479 113 D HA 0.118 4.757 4.640 -0.000 0.000 0.216 113 D C 0.115 176.420 176.300 0.008 0.000 1.110 113 D CA 0.623 54.653 54.000 0.050 0.000 0.841 113 D CB 0.888 41.696 40.800 0.013 0.000 1.040 113 D HN 0.411 nan 8.370 nan 0.000 0.505 114 S N -1.473 114.222 115.700 -0.009 0.000 2.656 114 S HA 0.317 4.787 4.470 -0.000 0.000 0.273 114 S C 0.734 175.278 174.600 -0.093 0.000 1.168 114 S CA -0.609 57.562 58.200 -0.049 0.000 0.817 114 S CB 1.491 64.668 63.200 -0.038 0.000 1.146 114 S HN -0.233 nan 8.310 nan 0.000 0.475 115 V N 1.524 121.373 119.914 -0.110 0.000 2.427 115 V HA -0.101 4.018 4.120 -0.000 0.000 0.248 115 V C 2.048 178.064 176.094 -0.128 0.000 1.051 115 V CA 2.273 64.490 62.300 -0.140 0.000 1.048 115 V CB -1.061 30.678 31.823 -0.140 0.000 0.666 115 V HN 0.890 nan 8.190 nan 0.000 0.456 116 D N 0.213 120.558 120.400 -0.093 0.000 2.133 116 D HA -0.217 4.423 4.640 -0.000 0.000 0.192 116 D C 2.190 178.453 176.300 -0.062 0.000 1.001 116 D CA 1.719 55.680 54.000 -0.066 0.000 0.844 116 D CB -0.168 40.608 40.800 -0.039 0.000 0.944 116 D HN 0.571 nan 8.370 nan 0.000 0.447 117 E N 0.025 120.193 120.200 -0.053 0.000 2.047 117 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 117 E C 2.382 178.867 176.600 -0.192 0.000 0.987 117 E CA 0.645 57.039 56.400 -0.010 0.000 0.799 117 E CB 0.054 29.842 29.700 0.147 0.000 0.752 117 E HN 0.059 nan 8.360 nan 0.000 0.449 118 V N 1.583 121.243 119.914 -0.425 0.000 2.252 118 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 118 V C 2.425 178.323 176.094 -0.326 0.000 1.056 118 V CA 2.328 64.206 62.300 -0.702 0.000 1.022 118 V CB -0.634 30.835 31.823 -0.589 0.000 0.641 118 V HN 0.328 nan 8.190 nan 0.000 0.445 119 E N -0.027 120.067 120.200 -0.177 0.000 2.130 119 E HA -0.316 4.033 4.350 -0.000 0.000 0.196 119 E C 2.121 178.698 176.600 -0.037 0.000 0.998 119 E CA 1.714 58.072 56.400 -0.070 0.000 0.806 119 E CB -0.098 29.582 29.700 -0.033 0.000 0.738 119 E HN 0.610 nan 8.360 nan 0.000 0.459 120 E N -0.023 120.151 120.200 -0.043 0.000 2.015 120 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 120 E C 2.022 178.638 176.600 0.026 0.000 0.991 120 E CA 2.125 58.527 56.400 0.003 0.000 0.802 120 E CB -0.624 29.087 29.700 0.019 0.000 0.759 120 E HN 0.242 nan 8.360 nan 0.000 0.447 121 T N 1.505 116.073 114.554 0.022 0.000 2.720 121 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 121 T C 1.899 176.664 174.700 0.108 0.000 1.037 121 T CA 1.354 63.522 62.100 0.113 0.000 1.144 121 T CB -0.388 68.613 68.868 0.222 0.000 0.864 121 T HN 0.137 nan 8.240 nan 0.000 0.444 122 L N 0.768 122.018 121.223 0.046 0.000 2.197 122 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 122 L C 2.712 179.611 176.870 0.048 0.000 1.095 122 L CA 1.456 56.339 54.840 0.072 0.000 0.764 122 L CB -0.651 41.441 42.059 0.055 0.000 0.897 122 L HN 0.316 nan 8.230 nan 0.000 0.436 123 R N -0.315 120.208 120.500 0.038 0.000 2.193 123 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 123 R C 1.055 177.371 176.300 0.027 0.000 1.110 123 R CA 1.219 57.333 56.100 0.024 0.000 0.988 123 R CB -0.398 29.916 30.300 0.023 0.000 0.871 123 R HN 0.255 nan 8.270 nan 0.000 0.458 124 N N 0.203 118.935 118.700 0.053 0.000 2.401 124 N HA 0.115 4.855 4.740 -0.000 0.000 0.264 124 N C -1.510 174.026 175.510 0.044 0.000 1.238 124 N CA -0.112 52.965 53.050 0.046 0.000 0.889 124 N CB 0.891 39.414 38.487 0.060 0.000 1.196 124 N HN -0.158 nan 8.380 nan 0.000 0.511 125 V N 0.230 120.163 119.914 0.031 0.000 2.483 125 V HA 0.483 4.603 4.120 -0.000 0.000 0.295 125 V C 0.094 176.141 176.094 -0.079 0.000 1.035 125 V CA -0.420 61.870 62.300 -0.017 0.000 0.896 125 V CB 1.802 33.646 31.823 0.035 0.000 0.986 125 V HN 0.128 nan 8.190 nan 0.000 0.447 126 T N 6.149 120.624 114.554 -0.131 0.000 2.786 126 T HA 0.556 4.906 4.350 -0.000 0.000 0.283 126 T C -0.428 174.156 174.700 -0.192 0.000 0.992 126 T CA -0.273 61.744 62.100 -0.139 0.000 0.954 126 T CB 0.794 69.581 68.868 -0.136 0.000 0.934 126 T HN 0.335 nan 8.240 nan 0.000 0.440 127 L N 3.959 125.095 121.223 -0.144 0.000 2.265 127 L HA 0.623 4.963 4.340 -0.000 0.000 0.288 127 L C -0.505 176.317 176.870 -0.079 0.000 1.058 127 L CA -0.749 53.996 54.840 -0.159 0.000 0.809 127 L CB 1.137 43.161 42.059 -0.059 0.000 1.179 127 L HN 0.326 nan 8.230 nan 0.000 0.429 128 V N 2.166 121.947 119.914 -0.222 0.000 2.604 128 V HA 0.388 4.508 4.120 -0.000 0.000 0.305 128 V C -0.151 175.837 176.094 -0.178 0.000 1.043 128 V CA -0.561 61.587 62.300 -0.253 0.000 0.888 128 V CB 2.004 33.461 31.823 -0.610 0.000 0.995 128 V HN 0.748 nan 8.190 nan 0.000 0.429 129 S N 3.706 119.358 115.700 -0.080 0.000 2.456 129 S HA 0.407 4.877 4.470 -0.000 0.000 0.316 129 S C -0.520 174.250 174.600 0.283 0.000 1.089 129 S CA -0.533 57.688 58.200 0.037 0.000 1.101 129 S CB 1.161 64.351 63.200 -0.016 0.000 0.995 129 S HN 0.799 nan 8.310 nan 0.000 0.468 130 Q N 4.984 124.964 119.800 0.301 0.000 2.293 130 Q HA 0.251 4.591 4.340 -0.000 0.000 0.263 130 Q C -0.195 175.920 176.000 0.191 0.000 1.002 130 Q CA -0.569 55.419 55.803 0.308 0.000 0.910 130 Q CB 0.414 29.375 28.738 0.372 0.000 1.185 130 Q HN 0.641 nan 8.270 nan 0.000 0.401 131 I N 4.720 125.346 120.570 0.095 0.000 2.598 131 I HA 0.015 4.184 4.170 -0.000 0.000 0.284 131 I C -0.193 175.947 176.117 0.038 0.000 1.140 131 I CA 0.253 61.556 61.300 0.005 0.000 1.420 131 I CB 0.273 38.213 38.000 -0.099 0.000 1.387 131 I HN 0.357 nan 8.210 nan 0.000 0.553 132 V N 8.969 128.905 119.914 0.036 0.000 2.349 132 V HA 0.260 4.379 4.120 -0.000 0.000 0.284 132 V C -2.090 174.017 176.094 0.022 0.000 1.014 132 V CA -1.728 60.589 62.300 0.029 0.000 0.826 132 V CB 1.652 33.491 31.823 0.026 0.000 1.009 132 V HN 0.619 nan 8.190 nan 0.000 0.431 133 P HA 0.036 nan 4.420 nan 0.000 0.259 133 P C 1.198 178.511 177.300 0.021 0.000 1.155 133 P CA 1.664 64.773 63.100 0.015 0.000 0.759 133 P CB 0.412 32.119 31.700 0.012 0.000 0.753 134 G N 1.504 110.318 108.800 0.022 0.000 2.230 134 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.270 134 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.270 134 G C 0.469 175.396 174.900 0.044 0.000 0.987 134 G CA 0.400 45.518 45.100 0.030 0.000 0.664 134 G HN 0.532 nan 8.290 nan 0.000 0.539 135 Q N 0.017 119.844 119.800 0.047 0.000 2.317 135 Q HA 0.611 4.950 4.340 -0.000 0.000 0.229 135 Q C 0.642 176.682 176.000 0.067 0.000 0.984 135 Q CA -0.027 55.815 55.803 0.063 0.000 0.911 135 Q CB 0.490 29.263 28.738 0.058 0.000 1.217 135 Q HN 0.545 nan 8.270 nan 0.000 0.501 136 Q N 0.946 120.797 119.800 0.086 0.000 2.235 136 Q HA 0.252 4.592 4.340 -0.000 0.000 0.256 136 Q C -0.705 175.351 176.000 0.093 0.000 0.951 136 Q CA -0.588 55.268 55.803 0.089 0.000 0.890 136 Q CB 1.379 30.180 28.738 0.107 0.000 1.279 136 Q HN 0.553 nan 8.270 nan 0.000 0.444 137 E N 1.201 121.465 120.200 0.107 0.000 2.502 137 E HA -0.011 4.339 4.350 -0.000 0.000 0.261 137 E C -0.139 176.534 176.600 0.121 0.000 0.974 137 E CA 0.090 56.569 56.400 0.131 0.000 0.936 137 E CB 0.471 30.286 29.700 0.191 0.000 0.926 137 E HN 0.460 nan 8.360 nan 0.000 0.459 138 S N 3.751 119.512 115.700 0.102 0.000 2.545 138 S HA 0.268 4.738 4.470 -0.000 0.000 0.275 138 S C -0.249 174.437 174.600 0.142 0.000 1.299 138 S CA -0.726 57.521 58.200 0.078 0.000 1.048 138 S CB 0.365 63.585 63.200 0.034 0.000 0.938 138 S HN 0.425 nan 8.310 nan 0.000 0.496 139 L N 4.350 125.669 121.223 0.161 0.000 2.366 139 L HA 0.472 4.812 4.340 -0.000 0.000 0.266 139 L C -0.676 176.329 176.870 0.226 0.000 1.010 139 L CA -0.363 54.660 54.840 0.305 0.000 0.879 139 L CB 0.777 42.982 42.059 0.244 0.000 1.228 139 L HN 0.601 nan 8.230 nan 0.000 0.439 140 L N 1.995 123.308 121.223 0.149 0.000 2.313 140 L HA 0.629 4.969 4.340 -0.000 0.000 0.268 140 L C -0.168 176.498 176.870 -0.339 0.000 1.010 140 L CA -0.883 53.820 54.840 -0.228 0.000 0.814 140 L CB 2.011 43.664 42.059 -0.676 0.000 1.304 140 L HN 0.594 nan 8.230 nan 0.000 0.441 141 H N -2.124 116.560 119.070 -0.644 0.000 2.812 141 H HA 0.576 5.132 4.556 -0.000 0.000 0.355 141 H C -1.722 173.251 175.328 -0.591 0.000 1.207 141 H CA -1.123 54.570 56.048 -0.592 0.000 1.217 141 H CB 2.014 31.268 29.762 -0.847 0.000 1.874 141 H HN 0.376 nan 8.280 nan 0.000 0.581 142 W N 1.006 122.339 121.300 0.056 0.000 2.936 142 W HA 0.322 4.982 4.660 -0.000 0.000 0.338 142 W C -1.691 174.905 176.519 0.128 0.000 1.121 142 W CA -0.908 56.532 57.345 0.159 0.000 1.209 142 W CB 2.594 32.280 29.460 0.377 0.000 1.420 142 W HN 0.397 nan 8.180 nan 0.000 0.516 143 F N 4.110 124.194 119.950 0.223 0.000 2.427 143 F HA 0.629 5.156 4.527 -0.000 0.000 0.348 143 F C -0.826 175.165 175.800 0.317 0.000 1.125 143 F CA -1.403 56.684 58.000 0.145 0.000 0.989 143 F CB 0.492 39.504 39.000 0.019 0.000 1.165 143 F HN 0.103 nan 8.300 nan 0.000 0.442 144 I N 5.170 125.628 120.570 -0.186 0.000 2.466 144 I HA 0.696 4.865 4.170 -0.000 0.000 0.289 144 I C -0.029 175.901 176.117 -0.311 0.000 1.026 144 I CA -0.642 60.548 61.300 -0.183 0.000 1.078 144 I CB 2.058 39.989 38.000 -0.115 0.000 1.249 144 I HN 0.722 nan 8.210 nan 0.000 0.429 145 G N 3.649 112.312 108.800 -0.228 0.000 2.706 145 G HA2 0.656 4.616 3.960 -0.000 0.000 0.297 145 G HA3 0.656 4.616 3.960 -0.000 0.000 0.297 145 G C -1.760 173.066 174.900 -0.123 0.000 1.403 145 G CA -0.402 44.608 45.100 -0.150 0.000 0.954 145 G HN 0.580 nan 8.290 nan 0.000 0.500 146 D N -0.747 119.603 120.400 -0.084 0.000 2.726 146 D HA 0.514 5.153 4.640 -0.000 0.000 0.241 146 D C 1.495 177.775 176.300 -0.032 0.000 1.150 146 D CA 0.090 54.054 54.000 -0.061 0.000 1.089 146 D CB 0.262 41.022 40.800 -0.067 0.000 1.260 146 D HN 0.579 nan 8.370 nan 0.000 0.637 147 G N -1.185 107.597 108.800 -0.031 0.000 2.598 147 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.215 147 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.215 147 G C 0.974 175.875 174.900 0.002 0.000 1.131 147 G CA 0.393 45.481 45.100 -0.021 0.000 0.785 147 G HN 0.371 nan 8.290 nan 0.000 0.539 148 K N -0.332 120.062 120.400 -0.009 0.000 2.244 148 K HA 0.196 4.515 4.320 -0.000 0.000 0.200 148 K C 1.166 177.766 176.600 0.001 0.000 1.052 148 K CA 0.334 56.620 56.287 -0.002 0.000 0.980 148 K CB 0.463 32.954 32.500 -0.015 0.000 0.838 148 K HN 0.427 nan 8.250 nan 0.000 0.481 149 R N -0.635 119.852 120.500 -0.021 0.000 2.907 149 R HA 0.424 4.764 4.340 -0.000 0.000 0.266 149 R C -1.362 174.904 176.300 -0.057 0.000 1.031 149 R CA -0.858 55.226 56.100 -0.026 0.000 0.904 149 R CB 1.168 31.431 30.300 -0.061 0.000 1.358 149 R HN -0.126 nan 8.270 nan 0.000 0.438 150 S N -0.041 115.624 115.700 -0.058 0.000 2.548 150 S HA 0.676 5.146 4.470 -0.000 0.000 0.276 150 S C -0.856 173.703 174.600 -0.069 0.000 1.129 150 S CA -0.865 57.276 58.200 -0.098 0.000 0.931 150 S CB 0.983 64.207 63.200 0.040 0.000 1.068 150 S HN 0.545 nan 8.310 nan 0.000 0.480 151 I N 0.720 121.227 120.570 -0.104 0.000 3.108 151 I HA 0.899 5.069 4.170 -0.000 0.000 0.312 151 I C -1.387 174.743 176.117 0.021 0.000 1.095 151 I CA -1.117 60.169 61.300 -0.024 0.000 1.000 151 I CB 2.084 40.082 38.000 -0.004 0.000 1.229 151 I HN 0.317 nan 8.210 nan 0.000 0.454 152 V N 3.516 123.442 119.914 0.020 0.000 2.531 152 V HA 0.409 4.529 4.120 -0.000 0.000 0.301 152 V C -0.316 175.872 176.094 0.157 0.000 1.034 152 V CA -0.590 61.731 62.300 0.035 0.000 0.865 152 V CB 1.954 33.610 31.823 -0.278 0.000 0.995 152 V HN 0.550 nan 8.190 nan 0.000 0.424 153 V N 4.521 124.590 119.914 0.259 0.000 2.370 153 V HA 0.485 4.604 4.120 -0.000 0.000 0.283 153 V C -0.126 176.197 176.094 0.381 0.000 1.023 153 V CA -0.490 62.005 62.300 0.324 0.000 0.857 153 V CB 1.537 33.593 31.823 0.387 0.000 0.985 153 V HN 0.925 nan 8.190 nan 0.000 0.443 154 E N 3.286 123.700 120.200 0.356 0.000 2.267 154 E HA 0.327 4.676 4.350 -0.000 0.000 0.248 154 E C -0.868 175.956 176.600 0.372 0.000 0.899 154 E CA -0.615 56.010 56.400 0.375 0.000 0.764 154 E CB 1.837 31.772 29.700 0.393 0.000 1.227 154 E HN 0.628 nan 8.360 nan 0.000 0.421 155 Q N 4.156 124.120 119.800 0.274 0.000 2.314 155 Q HA 0.344 4.684 4.340 -0.000 0.000 0.257 155 Q C -1.021 174.925 176.000 -0.091 0.000 0.975 155 Q CA 0.445 56.276 55.803 0.047 0.000 0.933 155 Q CB 0.578 29.252 28.738 -0.108 0.000 1.195 155 Q HN 0.507 nan 8.270 nan 0.000 0.426 156 M N 1.817 121.433 119.600 0.026 0.000 2.755 156 M HA 0.560 5.040 4.480 -0.000 0.000 0.298 156 M C 0.932 177.212 176.300 -0.033 0.000 1.251 156 M CA -0.681 54.622 55.300 0.005 0.000 0.817 156 M CB 1.548 34.232 32.600 0.140 0.000 1.760 156 M HN 0.673 nan 8.290 nan 0.000 0.473 157 A N 0.611 123.403 122.820 -0.046 0.000 1.929 157 A HA -0.231 4.088 4.320 -0.000 0.000 0.221 157 A C 1.289 178.872 177.584 -0.003 0.000 1.211 157 A CA 2.681 54.696 52.037 -0.037 0.000 0.657 157 A CB -1.008 17.968 19.000 -0.040 0.000 0.827 157 A HN 0.946 nan 8.150 nan 0.000 0.462 158 D N -1.779 118.653 120.400 0.053 0.000 2.325 158 D HA 0.404 5.044 4.640 -0.000 0.000 0.234 158 D C 0.732 177.051 176.300 0.031 0.000 1.122 158 D CA 0.927 54.963 54.000 0.060 0.000 0.850 158 D CB -0.546 40.317 40.800 0.104 0.000 0.921 158 D HN 1.100 nan 8.370 nan 0.000 0.513 159 G N -0.361 108.447 108.800 0.013 0.000 2.354 159 G HA2 -0.019 3.940 3.960 -0.000 0.000 0.582 159 G HA3 -0.019 3.940 3.960 -0.000 0.000 0.582 159 G C -1.246 173.609 174.900 -0.074 0.000 1.316 159 G CA -0.584 44.472 45.100 -0.074 0.000 0.995 159 G HN 0.228 nan 8.290 nan 0.000 0.573 160 M N 1.275 120.806 119.600 -0.114 0.000 2.146 160 M HA 0.446 4.926 4.480 -0.000 0.000 0.352 160 M C -0.437 175.775 176.300 -0.147 0.000 1.343 160 M CA -0.312 54.963 55.300 -0.043 0.000 1.115 160 M CB 0.203 32.783 32.600 -0.034 0.000 1.657 160 M HN 0.616 nan 8.290 nan 0.000 0.471 161 H N 2.782 121.872 119.070 0.034 0.000 2.476 161 H HA 0.512 5.068 4.556 -0.000 0.000 0.328 161 H C -0.962 174.311 175.328 -0.093 0.000 1.073 161 H CA -0.481 55.536 56.048 -0.052 0.000 1.229 161 H CB 1.347 31.132 29.762 0.039 0.000 1.432 161 H HN 0.375 nan 8.280 nan 0.000 0.477 162 V N 5.047 124.899 119.914 -0.104 0.000 2.444 162 V HA 0.221 4.341 4.120 -0.000 0.000 0.294 162 V C -0.380 175.631 176.094 -0.139 0.000 1.022 162 V CA -0.741 61.538 62.300 -0.034 0.000 0.850 162 V CB 0.985 32.822 31.823 0.024 0.000 0.992 162 V HN 0.840 nan 8.190 nan 0.000 0.426 163 H N 2.885 122.001 119.070 0.076 0.000 2.495 163 H HA 0.449 5.004 4.556 -0.000 0.000 0.348 163 H C -0.489 174.900 175.328 0.102 0.000 1.113 163 H CA -0.591 55.489 56.048 0.053 0.000 1.195 163 H CB 1.661 31.346 29.762 -0.128 0.000 1.521 163 H HN 0.676 nan 8.280 nan 0.000 0.509 164 H N 1.875 121.023 119.070 0.129 0.000 2.899 164 H HA -0.057 4.499 4.556 -0.000 0.000 0.303 164 H C -0.112 175.306 175.328 0.151 0.000 1.042 164 H CA -0.189 55.924 56.048 0.107 0.000 1.479 164 H CB 0.966 30.802 29.762 0.124 0.000 1.493 164 H HN 0.487 nan 8.280 nan 0.000 0.534 165 D N 3.690 124.210 120.400 0.199 0.000 2.524 165 D HA 0.003 4.642 4.640 -0.000 0.000 0.222 165 D C 0.299 176.798 176.300 0.332 0.000 1.142 165 D CA -0.340 53.823 54.000 0.271 0.000 0.973 165 D CB 0.111 41.021 40.800 0.184 0.000 1.025 165 D HN 0.494 nan 8.370 nan 0.000 0.519 166 D N 1.404 122.026 120.400 0.370 0.000 2.218 166 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 166 D C 2.025 178.454 176.300 0.216 0.000 0.976 166 D CA 0.945 55.099 54.000 0.257 0.000 0.853 166 D CB 0.337 41.278 40.800 0.234 0.000 0.939 166 D HN 0.434 nan 8.370 nan 0.000 0.481 167 V N -2.465 117.603 119.914 0.256 0.000 3.623 167 V HA 0.082 4.202 4.120 -0.000 0.000 0.271 167 V C 0.082 176.248 176.094 0.122 0.000 1.248 167 V CA 0.125 62.518 62.300 0.156 0.000 1.156 167 V CB -0.243 31.654 31.823 0.124 0.000 0.870 167 V HN -0.105 nan 8.190 nan 0.000 0.453 168 D N -0.322 120.203 120.400 0.208 0.000 2.870 168 D HA -0.139 4.501 4.640 -0.000 0.000 0.228 168 D C -0.219 176.179 176.300 0.163 0.000 1.147 168 D CA 1.082 55.234 54.000 0.253 0.000 0.757 168 D CB -1.168 39.755 40.800 0.206 0.000 1.091 168 D HN 0.504 nan 8.370 nan 0.000 0.429 169 V N 0.033 119.911 119.914 -0.060 0.000 3.049 169 V HA 0.770 4.890 4.120 -0.000 0.000 0.309 169 V C -0.682 175.021 176.094 -0.652 0.000 1.148 169 V CA -0.869 61.123 62.300 -0.512 0.000 0.990 169 V CB 2.780 34.287 31.823 -0.527 0.000 1.039 169 V HN 0.100 nan 8.190 nan 0.000 0.430 170 L N 2.580 123.296 121.223 -0.844 0.000 2.540 170 L HA 0.839 5.179 4.340 -0.000 0.000 0.256 170 L C -0.214 176.476 176.870 -0.300 0.000 1.001 170 L CA 0.504 55.094 54.840 -0.416 0.000 0.843 170 L CB 2.408 44.163 42.059 -0.505 0.000 1.436 170 L HN 0.748 nan 8.230 nan 0.000 0.410 171 T N 0.004 114.559 114.554 0.001 0.000 2.352 171 T HA 0.546 4.895 4.350 -0.000 0.000 0.186 171 T C -0.382 174.453 174.700 0.224 0.000 0.706 171 T CA -0.307 61.818 62.100 0.041 0.000 1.355 171 T CB 0.602 69.505 68.868 0.060 0.000 2.156 171 T HN 0.671 nan 8.240 nan 0.000 0.441 172 N N 0.148 118.997 118.700 0.250 0.000 3.245 172 N HA 0.393 5.133 4.740 -0.000 0.000 0.333 172 N C -0.737 174.985 175.510 0.352 0.000 1.403 172 N CA -0.380 52.849 53.050 0.298 0.000 0.648 172 N CB -0.262 38.346 38.487 0.201 0.000 1.572 172 N HN 0.362 nan 8.380 nan 0.000 0.516 173 Q N 1.183 121.086 119.800 0.171 0.000 2.443 173 Q HA 0.288 4.627 4.340 -0.000 0.000 0.232 173 Q C -1.828 174.054 176.000 -0.196 0.000 1.026 173 Q CA -0.831 54.868 55.803 -0.174 0.000 0.924 173 Q CB 0.008 28.524 28.738 -0.370 0.000 1.256 173 Q HN 0.369 nan 8.270 nan 0.000 0.519 174 P HA 0.067 nan 4.420 nan 0.000 0.343 174 P C -0.477 176.462 177.300 -0.602 0.000 1.358 174 P CA -0.294 62.072 63.100 -1.223 0.000 0.802 174 P CB -0.257 30.776 31.700 -1.111 0.000 1.886 175 T N -3.550 110.753 114.554 -0.418 0.000 2.813 175 T HA 0.079 4.429 4.350 -0.000 0.000 0.297 175 T C 1.009 175.768 174.700 0.098 0.000 1.036 175 T CA -0.237 61.894 62.100 0.052 0.000 1.044 175 T CB -0.371 68.541 68.868 0.073 0.000 0.993 175 T HN 0.201 nan 8.240 nan 0.000 0.535 176 F N 1.444 121.400 119.950 0.009 0.000 2.216 176 F HA -0.010 4.517 4.527 -0.000 0.000 0.300 176 F C 1.635 177.334 175.800 -0.169 0.000 1.085 176 F CA 1.700 59.644 58.000 -0.094 0.000 1.326 176 F CB -0.620 38.163 39.000 -0.362 0.000 1.027 176 F HN 0.695 nan 8.300 nan 0.000 0.497 177 D N -0.211 120.112 120.400 -0.128 0.000 2.117 177 D HA -0.242 4.398 4.640 -0.000 0.000 0.197 177 D C 2.024 178.214 176.300 -0.183 0.000 0.987 177 D CA 1.582 55.514 54.000 -0.114 0.000 0.829 177 D CB -0.982 39.848 40.800 0.051 0.000 0.961 177 D HN 0.394 nan 8.370 nan 0.000 0.460 178 F N 1.418 121.193 119.950 -0.292 0.000 2.095 178 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 178 F C 2.366 177.892 175.800 -0.458 0.000 1.104 178 F CA 1.657 59.443 58.000 -0.355 0.000 1.232 178 F CB -0.138 38.614 39.000 -0.414 0.000 0.987 178 F HN 0.014 nan 8.300 nan 0.000 0.475 179 H N -0.174 118.681 119.070 -0.359 0.000 2.319 179 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 179 H C 2.342 177.237 175.328 -0.721 0.000 1.092 179 H CA 1.905 57.487 56.048 -0.776 0.000 1.302 179 H CB -0.527 28.228 29.762 -1.678 0.000 1.373 179 H HN 0.300 nan 8.280 nan 0.000 0.497 180 M N 0.733 119.989 119.600 -0.574 0.000 2.159 180 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 180 M C 2.023 178.184 176.300 -0.231 0.000 1.063 180 M CA 1.050 56.137 55.300 -0.354 0.000 1.110 180 M CB -0.670 31.723 32.600 -0.345 0.000 1.374 180 M HN 0.223 nan 8.290 nan 0.000 0.411 181 E N -0.002 120.016 120.200 -0.304 0.000 2.150 181 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 181 E C 1.736 178.159 176.600 -0.296 0.000 0.985 181 E CA 0.963 57.199 56.400 -0.273 0.000 0.814 181 E CB -0.463 29.045 29.700 -0.321 0.000 0.752 181 E HN 0.497 nan 8.360 nan 0.000 0.466 182 N N 0.962 119.414 118.700 -0.413 0.000 2.216 182 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 182 N C 1.969 177.475 175.510 -0.007 0.000 1.017 182 N CA 0.498 53.351 53.050 -0.328 0.000 0.861 182 N CB -0.239 37.991 38.487 -0.428 0.000 0.986 182 N HN 0.066 nan 8.380 nan 0.000 0.428 183 L N 0.428 121.691 121.223 0.067 0.000 2.103 183 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 183 L C 2.251 179.211 176.870 0.150 0.000 1.080 183 L CA 1.392 56.361 54.840 0.216 0.000 0.764 183 L CB -0.425 41.729 42.059 0.158 0.000 0.890 183 L HN 0.306 nan 8.230 nan 0.000 0.435 184 R N -0.311 120.196 120.500 0.011 0.000 2.159 184 R HA -0.142 4.197 4.340 -0.000 0.000 0.237 184 R C 1.929 178.175 176.300 -0.090 0.000 1.131 184 R CA 1.104 57.188 56.100 -0.026 0.000 0.982 184 R CB -0.434 29.830 30.300 -0.060 0.000 0.868 184 R HN 0.501 nan 8.270 nan 0.000 0.453 185 N N 0.151 118.722 118.700 -0.216 0.000 2.289 185 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 185 N C 0.540 175.712 175.510 -0.563 0.000 1.016 185 N CA 1.236 53.996 53.050 -0.483 0.000 0.872 185 N CB 0.035 38.016 38.487 -0.844 0.000 0.973 185 N HN 0.346 nan 8.380 nan 0.000 0.433 186 Y N 0.577 120.881 120.300 0.006 0.000 2.607 186 Y HA 0.243 4.793 4.550 -0.000 0.000 0.266 186 Y C 1.971 177.902 175.900 0.052 0.000 1.178 186 Y CA -0.344 57.767 58.100 0.018 0.000 1.226 186 Y CB -0.541 37.928 38.460 0.016 0.000 1.144 186 Y HN 0.040 nan 8.280 nan 0.000 0.528 187 M N -2.996 116.670 119.600 0.111 0.000 2.460 187 M HA -0.071 4.408 4.480 -0.000 0.000 0.263 187 M C 0.995 177.368 176.300 0.121 0.000 1.071 187 M CA 1.457 56.830 55.300 0.122 0.000 1.096 187 M CB -0.754 31.888 32.600 0.071 0.000 1.408 187 M HN 0.227 nan 8.290 nan 0.000 0.463 188 C N 0.846 120.204 119.300 0.097 0.000 2.697 188 C HA 0.317 4.777 4.460 -0.000 0.000 0.267 188 C C 1.306 176.363 174.990 0.111 0.000 1.278 188 C CA -0.777 58.297 59.018 0.093 0.000 1.708 188 C CB -0.836 26.943 27.740 0.065 0.000 1.860 188 C HN 0.331 nan 8.230 nan 0.000 0.589 189 V N 1.791 121.783 119.914 0.130 0.000 2.740 189 V HA 0.309 4.429 4.120 -0.000 0.000 0.303 189 V C 0.327 176.512 176.094 0.153 0.000 1.054 189 V CA 0.842 63.198 62.300 0.093 0.000 1.106 189 V CB 1.374 33.212 31.823 0.026 0.000 0.957 189 V HN 0.467 nan 8.190 nan 0.000 0.486 190 S N 2.318 118.091 115.700 0.122 0.000 2.549 190 S HA 0.404 4.874 4.470 -0.000 0.000 0.280 190 S C 0.434 175.108 174.600 0.123 0.000 1.109 190 S CA -0.676 57.610 58.200 0.143 0.000 0.905 190 S CB 1.402 64.664 63.200 0.105 0.000 1.081 190 S HN 0.894 nan 8.310 nan 0.000 0.477 191 N N 2.162 120.920 118.700 0.097 0.000 2.336 191 N HA 0.084 4.824 4.740 -0.000 0.000 0.189 191 N C -0.225 175.317 175.510 0.053 0.000 1.113 191 N CA -0.053 53.040 53.050 0.073 0.000 0.858 191 N CB -0.023 38.469 38.487 0.008 0.000 0.970 191 N HN 0.436 nan 8.380 nan 0.000 0.471 192 E N 0.623 120.858 120.200 0.058 0.000 2.390 192 E HA 0.015 4.365 4.350 -0.000 0.000 0.261 192 E C 0.007 176.625 176.600 0.030 0.000 1.076 192 E CA -0.524 55.899 56.400 0.039 0.000 0.905 192 E CB 0.672 30.397 29.700 0.041 0.000 0.984 192 E HN 0.220 nan 8.360 nan 0.000 0.427 193 M N 1.879 121.489 119.600 0.017 0.000 2.252 193 M HA 0.092 4.571 4.480 -0.000 0.000 0.348 193 M C -0.421 175.882 176.300 0.004 0.000 1.334 193 M CA 0.106 55.411 55.300 0.009 0.000 1.071 193 M CB 0.308 32.908 32.600 0.000 0.000 1.763 193 M HN 0.437 nan 8.290 nan 0.000 0.452 194 A N 5.067 127.884 122.820 -0.004 0.000 2.477 194 A HA 0.252 4.572 4.320 -0.000 0.000 0.246 194 A C -0.126 177.439 177.584 -0.032 0.000 1.078 194 A CA -0.292 51.736 52.037 -0.014 0.000 0.770 194 A CB -0.125 18.856 19.000 -0.031 0.000 1.011 194 A HN 0.858 nan 8.150 nan 0.000 0.494 195 E N 2.256 122.443 120.200 -0.022 0.000 2.266 195 E HA 0.376 4.726 4.350 -0.000 0.000 0.277 195 E C -2.228 174.344 176.600 -0.046 0.000 1.018 195 E CA -1.818 54.565 56.400 -0.029 0.000 0.840 195 E CB 0.597 30.290 29.700 -0.011 0.000 1.082 195 E HN 0.478 nan 8.360 nan 0.000 0.395 196 P HA -0.114 nan 4.420 nan 0.000 0.261 196 P C -0.615 176.658 177.300 -0.045 0.000 1.165 196 P CA 0.470 63.525 63.100 -0.074 0.000 0.759 196 P CB 0.579 32.242 31.700 -0.063 0.000 0.772 197 T N 1.074 115.598 114.554 -0.050 0.000 2.787 197 T HA 0.571 4.921 4.350 -0.000 0.000 0.297 197 T C -1.150 173.559 174.700 0.014 0.000 1.221 197 T CA -0.448 61.657 62.100 0.010 0.000 1.006 197 T CB 1.059 69.960 68.868 0.055 0.000 1.328 197 T HN 0.158 nan 8.240 nan 0.000 0.509 198 S N 0.638 116.401 115.700 0.105 0.000 2.526 198 S HA 0.685 5.155 4.470 -0.000 0.000 0.293 198 S C -1.832 172.990 174.600 0.370 0.000 1.092 198 S CA -0.610 57.668 58.200 0.130 0.000 0.980 198 S CB 0.867 64.115 63.200 0.081 0.000 1.048 198 S HN 0.577 nan 8.310 nan 0.000 0.483 199 W N 2.303 123.582 121.300 -0.036 0.000 2.296 199 W HA 0.580 5.240 4.660 -0.000 0.000 0.316 199 W C 0.940 177.444 176.519 -0.025 0.000 1.022 199 W CA -0.455 56.873 57.345 -0.029 0.000 1.324 199 W CB 0.153 29.594 29.460 -0.031 0.000 1.227 199 W HN 1.107 nan 8.180 nan 0.000 0.409 200 G N 3.413 112.304 108.800 0.152 0.000 2.629 200 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.313 200 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.313 200 G C 1.065 176.008 174.900 0.072 0.000 1.217 200 G CA 1.133 46.284 45.100 0.084 0.000 0.994 200 G HN 0.502 nan 8.290 nan 0.000 0.549 201 K N 1.436 121.869 120.400 0.056 0.000 2.404 201 K HA 0.583 4.903 4.320 -0.000 0.000 0.194 201 K C 1.081 177.696 176.600 0.025 0.000 1.023 201 K CA 0.552 56.859 56.287 0.033 0.000 1.094 201 K CB 0.610 33.121 32.500 0.020 0.000 0.841 201 K HN 0.746 nan 8.250 nan 0.000 0.523 202 A N 1.462 124.306 122.820 0.040 0.000 2.409 202 A HA 0.197 4.517 4.320 -0.000 0.000 0.267 202 A C -0.145 177.418 177.584 -0.036 0.000 1.127 202 A CA -0.206 51.827 52.037 -0.006 0.000 0.795 202 A CB 0.680 19.669 19.000 -0.019 0.000 1.061 202 A HN 0.076 nan 8.150 nan 0.000 0.502 203 S N 2.613 118.271 115.700 -0.070 0.000 2.430 203 S HA 0.554 5.024 4.470 -0.000 0.000 0.289 203 S C -0.438 174.059 174.600 -0.171 0.000 1.143 203 S CA -0.486 57.658 58.200 -0.093 0.000 1.067 203 S CB -0.418 62.738 63.200 -0.073 0.000 0.964 203 S HN 0.527 nan 8.310 nan 0.000 0.485 204 L N 5.146 126.234 121.223 -0.224 0.000 2.307 204 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 204 L C 0.385 177.086 176.870 -0.282 0.000 1.023 204 L CA -0.685 53.959 54.840 -0.327 0.000 0.810 204 L CB 1.898 43.670 42.059 -0.478 0.000 1.231 204 L HN 0.687 nan 8.230 nan 0.000 0.423 205 T N -0.425 113.932 114.554 -0.329 0.000 2.916 205 T HA 0.779 5.129 4.350 -0.000 0.000 0.292 205 T C -0.211 174.226 174.700 -0.438 0.000 1.055 205 T CA -0.830 61.094 62.100 -0.294 0.000 1.009 205 T CB 2.010 70.749 68.868 -0.215 0.000 1.118 205 T HN 0.610 nan 8.240 nan 0.000 0.497 206 A N 1.201 123.826 122.820 -0.325 0.000 2.371 206 A HA 0.422 4.742 4.320 -0.000 0.000 0.257 206 A C 1.109 178.528 177.584 -0.275 0.000 1.089 206 A CA -0.850 50.986 52.037 -0.336 0.000 0.794 206 A CB -0.103 18.826 19.000 -0.118 0.000 1.029 206 A HN 0.957 nan 8.150 nan 0.000 0.488 207 W N 1.752 123.018 121.300 -0.058 0.000 2.421 207 W HA 0.184 4.843 4.660 -0.000 0.000 0.270 207 W C 0.920 177.416 176.519 -0.038 0.000 1.233 207 W CA 1.203 58.520 57.345 -0.048 0.000 1.226 207 W CB -0.523 28.909 29.460 -0.046 0.000 1.121 207 W HN 1.006 nan 8.180 nan 0.000 0.579 208 G N -1.449 107.472 108.800 0.202 0.000 2.335 208 G HA2 0.397 4.357 3.960 -0.000 0.000 0.291 208 G HA3 0.397 4.357 3.960 -0.000 0.000 0.291 208 G C -1.437 173.519 174.900 0.094 0.000 1.261 208 G CA -0.505 44.669 45.100 0.122 0.000 0.871 208 G HN 0.101 nan 8.290 nan 0.000 0.491 209 A N -1.288 121.568 122.820 0.062 0.000 2.425 209 A HA 0.658 4.978 4.320 -0.000 0.000 0.242 209 A C 1.543 179.166 177.584 0.065 0.000 1.077 209 A CA 1.667 53.731 52.037 0.045 0.000 0.781 209 A CB 0.125 19.138 19.000 0.021 0.000 1.020 209 A HN 2.839 nan 8.150 nan 0.000 0.494 210 G N -0.503 108.331 108.800 0.057 0.000 2.307 210 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.210 210 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.210 210 G C 0.933 175.885 174.900 0.086 0.000 1.005 210 G CA 0.491 45.627 45.100 0.060 0.000 0.634 210 G HN 1.191 nan 8.290 nan 0.000 0.496 211 V N 1.780 121.760 119.914 0.111 0.000 2.469 211 V HA 0.041 4.161 4.120 -0.000 0.000 0.251 211 V C 2.903 179.055 176.094 0.097 0.000 1.064 211 V CA 2.986 65.359 62.300 0.121 0.000 1.066 211 V CB -0.801 31.064 31.823 0.070 0.000 0.667 211 V HN 0.779 nan 8.190 nan 0.000 0.461 212 G N -1.265 107.574 108.800 0.064 0.000 2.598 212 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 212 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 212 G C 1.480 176.412 174.900 0.053 0.000 1.131 212 G CA 0.592 45.729 45.100 0.061 0.000 0.785 212 G HN 0.498 nan 8.290 nan 0.000 0.539 213 M N 0.102 119.716 119.600 0.024 0.000 2.509 213 M HA 0.252 4.732 4.480 -0.000 0.000 0.250 213 M C 0.898 177.143 176.300 -0.091 0.000 1.132 213 M CA -0.314 54.923 55.300 -0.105 0.000 1.080 213 M CB 0.105 32.615 32.600 -0.150 0.000 1.408 213 M HN 0.234 nan 8.290 nan 0.000 0.484 214 H N -0.059 118.988 119.070 -0.039 0.000 3.064 214 H HA 0.215 4.771 4.556 -0.000 0.000 0.329 214 H C 1.007 176.341 175.328 0.010 0.000 1.020 214 H CA 2.302 58.346 56.048 -0.007 0.000 1.402 214 H CB 0.383 30.169 29.762 0.039 0.000 1.379 214 H HN 0.517 nan 8.280 nan 0.000 0.594 215 G N 4.333 112.776 108.800 -0.595 0.000 2.352 215 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.204 215 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.204 215 G C -0.011 174.853 174.900 -0.061 0.000 1.004 215 G CA -0.027 44.953 45.100 -0.202 0.000 0.648 215 G HN 0.609 nan 8.290 nan 0.000 0.491 216 I N 4.017 124.458 120.570 -0.216 0.000 2.618 216 I HA 0.224 4.394 4.170 -0.000 0.000 0.284 216 I C -1.229 174.733 176.117 -0.258 0.000 1.146 216 I CA -1.239 59.862 61.300 -0.331 0.000 1.425 216 I CB 0.212 37.951 38.000 -0.435 0.000 1.383 216 I HN 0.107 nan 8.210 nan 0.000 0.562 217 P HA 0.222 nan 4.420 nan 0.000 0.277 217 P C 0.477 177.705 177.300 -0.120 0.000 1.240 217 P CA -0.308 62.710 63.100 -0.138 0.000 0.798 217 P CB 1.180 32.819 31.700 -0.102 0.000 0.979 218 G N 0.602 109.359 108.800 -0.071 0.000 3.192 218 G HA2 0.070 4.030 3.960 -0.000 0.000 0.239 218 G HA3 0.070 4.030 3.960 -0.000 0.000 0.239 218 G C 0.110 174.993 174.900 -0.027 0.000 1.084 218 G CA -0.134 44.933 45.100 -0.054 0.000 0.784 218 G HN 0.641 nan 8.290 nan 0.000 0.540 219 D N -0.515 119.877 120.400 -0.014 0.000 2.398 219 D HA 0.270 4.909 4.640 -0.000 0.000 0.247 219 D C 1.230 177.534 176.300 0.008 0.000 1.227 219 D CA -0.229 53.773 54.000 0.003 0.000 0.980 219 D CB 1.489 42.298 40.800 0.015 0.000 1.106 219 D HN 0.127 nan 8.370 nan 0.000 0.493 220 V N -2.074 117.851 119.914 0.018 0.000 3.342 220 V HA 0.184 4.304 4.120 -0.000 0.000 0.322 220 V C 0.591 176.707 176.094 0.036 0.000 1.370 220 V CA -0.079 62.235 62.300 0.024 0.000 1.170 220 V CB -1.411 30.428 31.823 0.026 0.000 1.101 220 V HN 0.619 nan 8.190 nan 0.000 0.442 221 S N 0.095 115.820 115.700 0.041 0.000 2.580 221 S HA 0.131 4.601 4.470 -0.000 0.000 0.266 221 S C 1.566 176.211 174.600 0.075 0.000 1.354 221 S CA 0.650 58.882 58.200 0.053 0.000 1.008 221 S CB 1.271 64.502 63.200 0.052 0.000 0.898 221 S HN 0.657 nan 8.310 nan 0.000 0.555 222 S N 1.814 117.570 115.700 0.093 0.000 2.356 222 S HA 0.004 4.473 4.470 -0.000 0.000 0.223 222 S C -0.884 173.848 174.600 0.219 0.000 1.032 222 S CA 1.404 59.687 58.200 0.137 0.000 1.005 222 S CB -1.618 61.670 63.200 0.147 0.000 0.867 222 S HN 0.737 nan 8.310 nan 0.000 0.449 223 P HA 0.077 nan 4.420 nan 0.000 0.217 223 P C 1.554 179.002 177.300 0.247 0.000 1.151 223 P CA 1.145 64.470 63.100 0.374 0.000 0.828 223 P CB -0.224 31.663 31.700 0.311 0.000 0.788 224 S N -0.152 115.629 115.700 0.135 0.000 2.368 224 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 224 S C 1.931 176.544 174.600 0.022 0.000 1.030 224 S CA 1.131 59.356 58.200 0.043 0.000 0.999 224 S CB -0.684 62.525 63.200 0.016 0.000 0.844 224 S HN 0.171 nan 8.310 nan 0.000 0.459 225 R N -0.024 120.503 120.500 0.046 0.000 2.096 225 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 225 R C 2.057 178.354 176.300 -0.005 0.000 1.127 225 R CA 1.377 57.480 56.100 0.005 0.000 0.968 225 R CB -0.501 29.800 30.300 0.003 0.000 0.861 225 R HN 0.405 nan 8.270 nan 0.000 0.440 226 F N 1.109 121.001 119.950 -0.095 0.000 2.095 226 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 226 F C 2.135 177.875 175.800 -0.101 0.000 1.104 226 F CA 1.489 59.396 58.000 -0.155 0.000 1.232 226 F CB -0.132 38.693 39.000 -0.292 0.000 0.987 226 F HN -0.259 nan 8.300 nan 0.000 0.475 227 V N 0.776 120.801 119.914 0.186 0.000 2.270 227 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 227 V C 2.534 178.588 176.094 -0.067 0.000 1.043 227 V CA 2.302 64.619 62.300 0.028 0.000 1.014 227 V CB -0.785 30.867 31.823 -0.286 0.000 0.645 227 V HN 0.313 nan 8.190 nan 0.000 0.447 228 R N -0.377 120.063 120.500 -0.100 0.000 2.081 228 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 228 R C 2.264 178.564 176.300 0.000 0.000 1.131 228 R CA 1.792 57.848 56.100 -0.074 0.000 0.960 228 R CB -0.345 29.903 30.300 -0.086 0.000 0.856 228 R HN 0.390 nan 8.270 nan 0.000 0.436 229 V N 0.535 120.405 119.914 -0.072 0.000 2.788 229 V HA 0.007 4.127 4.120 -0.000 0.000 0.251 229 V C 2.108 178.131 176.094 -0.118 0.000 1.068 229 V CA 1.443 63.687 62.300 -0.092 0.000 1.090 229 V CB 0.161 31.882 31.823 -0.171 0.000 0.710 229 V HN 0.499 nan 8.190 nan 0.000 0.467 230 A N -0.527 122.185 122.820 -0.180 0.000 1.877 230 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 230 A C 2.110 179.733 177.584 0.065 0.000 1.186 230 A CA 2.174 54.139 52.037 -0.120 0.000 0.620 230 A CB -0.991 17.926 19.000 -0.138 0.000 0.822 230 A HN 0.735 nan 8.150 nan 0.000 0.443 231 Y N 1.372 121.679 120.300 0.011 0.000 2.053 231 Y HA -0.262 4.288 4.550 -0.000 0.000 0.277 231 Y C 2.670 178.671 175.900 0.169 0.000 1.159 231 Y CA 2.692 60.858 58.100 0.110 0.000 1.125 231 Y CB -0.890 37.555 38.460 -0.026 0.000 0.969 231 Y HN 0.311 nan 8.280 nan 0.000 0.492 232 T N 0.888 115.544 114.554 0.169 0.000 2.720 232 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 232 T C 1.836 176.555 174.700 0.032 0.000 1.037 232 T CA 1.715 63.862 62.100 0.078 0.000 1.144 232 T CB -0.541 68.410 68.868 0.138 0.000 0.864 232 T HN 0.565 nan 8.240 nan 0.000 0.444 233 N N 0.725 119.429 118.700 0.007 0.000 2.300 233 N HA -0.006 4.734 4.740 -0.000 0.000 0.179 233 N C 2.031 177.512 175.510 -0.049 0.000 1.016 233 N CA 0.871 53.903 53.050 -0.030 0.000 0.876 233 N CB -0.099 38.370 38.487 -0.029 0.000 0.979 233 N HN 0.372 nan 8.380 nan 0.000 0.432 234 A N -0.129 122.656 122.820 -0.059 0.000 2.119 234 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 234 A C 1.336 178.746 177.584 -0.289 0.000 1.153 234 A CA 0.841 52.784 52.037 -0.157 0.000 0.692 234 A CB -0.391 18.493 19.000 -0.193 0.000 0.799 234 A HN 0.462 nan 8.150 nan 0.000 0.458 235 H N -3.733 115.196 119.070 -0.235 0.000 2.755 235 H HA 0.136 4.692 4.556 -0.000 0.000 0.273 235 H C -0.607 174.623 175.328 -0.163 0.000 1.055 235 H CA -0.379 55.507 56.048 -0.269 0.000 1.191 235 H CB 0.169 29.609 29.762 -0.536 0.000 1.536 235 H HN 0.585 nan 8.280 nan 0.000 0.529 236 Y N 3.791 123.998 120.300 -0.155 0.000 2.377 236 Y HA 0.136 4.686 4.550 -0.000 0.000 0.330 236 Y C -2.051 173.737 175.900 -0.186 0.000 1.108 236 Y CA -2.139 55.854 58.100 -0.180 0.000 1.308 236 Y CB 0.726 39.034 38.460 -0.254 0.000 1.216 236 Y HN 0.017 nan 8.280 nan 0.000 0.518 237 P HA 0.006 nan 4.420 nan 0.000 0.271 237 P C -1.103 176.248 177.300 0.085 0.000 1.216 237 P CA -0.229 62.895 63.100 0.041 0.000 0.776 237 P CB 0.590 32.272 31.700 -0.030 0.000 0.881 238 Q N 2.068 121.872 119.800 0.007 0.000 2.352 238 Q HA -0.037 4.303 4.340 -0.000 0.000 0.326 238 Q C 0.040 176.036 176.000 -0.007 0.000 1.135 238 Q CA 0.961 56.755 55.803 -0.015 0.000 1.000 238 Q CB 0.220 28.962 28.738 0.006 0.000 1.237 238 Q HN 0.472 nan 8.270 nan 0.000 0.409 239 Q N 1.724 121.506 119.800 -0.029 0.000 2.397 239 Q HA 0.314 4.654 4.340 -0.000 0.000 0.275 239 Q C -0.496 175.501 176.000 -0.006 0.000 1.090 239 Q CA -0.529 55.261 55.803 -0.022 0.000 0.809 239 Q CB 1.353 30.056 28.738 -0.058 0.000 1.362 239 Q HN 0.565 nan 8.270 nan 0.000 0.431 240 N N 1.143 119.848 118.700 0.008 0.000 2.416 240 N HA 0.043 4.783 4.740 -0.000 0.000 0.267 240 N C -1.383 174.148 175.510 0.035 0.000 1.294 240 N CA 0.021 53.090 53.050 0.032 0.000 0.891 240 N CB 0.654 39.164 38.487 0.039 0.000 1.238 240 N HN 0.574 nan 8.380 nan 0.000 0.508 241 D N -2.167 118.244 120.400 0.019 0.000 2.566 241 D HA 0.102 4.742 4.640 -0.000 0.000 0.254 241 D C 0.593 176.913 176.300 0.034 0.000 1.090 241 D CA -0.387 53.635 54.000 0.036 0.000 1.034 241 D CB 1.366 42.182 40.800 0.027 0.000 1.434 241 D HN -0.052 nan 8.370 nan 0.000 0.509 242 E N 0.776 121.020 120.200 0.073 0.000 2.016 242 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 242 E C 2.096 178.710 176.600 0.024 0.000 0.985 242 E CA 2.016 58.484 56.400 0.113 0.000 0.802 242 E CB -0.665 29.127 29.700 0.152 0.000 0.762 242 E HN 0.541 nan 8.360 nan 0.000 0.448 243 A N 1.115 123.944 122.820 0.015 0.000 1.909 243 A HA -0.282 4.037 4.320 -0.000 0.000 0.221 243 A C 2.506 180.066 177.584 -0.039 0.000 1.223 243 A CA 3.063 55.090 52.037 -0.017 0.000 0.658 243 A CB -1.434 17.567 19.000 0.002 0.000 0.831 243 A HN 0.484 nan 8.150 nan 0.000 0.462 244 A N -0.779 122.021 122.820 -0.034 0.000 1.929 244 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 244 A C 1.890 179.418 177.584 -0.094 0.000 1.176 244 A CA 1.592 53.612 52.037 -0.028 0.000 0.628 244 A CB -0.686 18.307 19.000 -0.012 0.000 0.816 244 A HN 0.705 nan 8.150 nan 0.000 0.444 245 N N -0.285 118.296 118.700 -0.199 0.000 2.188 245 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 245 N C 1.475 176.843 175.510 -0.235 0.000 1.018 245 N CA 1.199 54.017 53.050 -0.387 0.000 0.858 245 N CB -0.132 37.731 38.487 -1.040 0.000 0.989 245 N HN 0.226 nan 8.380 nan 0.000 0.426 246 V N 0.048 119.861 119.914 -0.168 0.000 2.343 246 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 246 V C 2.344 178.468 176.094 0.050 0.000 1.051 246 V CA 1.660 63.901 62.300 -0.098 0.000 1.036 246 V CB -0.596 30.996 31.823 -0.384 0.000 0.654 246 V HN 0.342 nan 8.190 nan 0.000 0.451 247 S N -0.411 115.290 115.700 0.001 0.000 2.355 247 S HA -0.244 4.226 4.470 -0.000 0.000 0.222 247 S C 2.237 176.943 174.600 0.176 0.000 1.031 247 S CA 1.849 60.106 58.200 0.095 0.000 0.993 247 S CB -0.337 62.936 63.200 0.121 0.000 0.859 247 S HN 0.562 nan 8.310 nan 0.000 0.453 248 R N 0.041 120.527 120.500 -0.024 0.000 2.096 248 R HA -0.132 4.207 4.340 -0.000 0.000 0.240 248 R C 2.308 178.478 176.300 -0.217 0.000 1.139 248 R CA 1.855 57.675 56.100 -0.466 0.000 0.952 248 R CB -0.612 29.054 30.300 -1.056 0.000 0.854 248 R HN 0.459 nan 8.270 nan 0.000 0.436 249 L N 0.155 121.460 121.223 0.137 0.000 2.046 249 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 249 L C 1.854 178.737 176.870 0.020 0.000 1.077 249 L CA 1.792 56.765 54.840 0.222 0.000 0.747 249 L CB -0.493 41.684 42.059 0.197 0.000 0.896 249 L HN 0.146 nan 8.230 nan 0.000 0.432 250 F N -1.462 118.475 119.950 -0.023 0.000 2.234 250 F HA -0.084 4.442 4.527 -0.000 0.000 0.296 250 F C 2.608 178.354 175.800 -0.091 0.000 1.089 250 F CA 1.067 59.027 58.000 -0.067 0.000 1.343 250 F CB -0.634 38.293 39.000 -0.121 0.000 1.040 250 F HN 0.190 nan 8.300 nan 0.000 0.498 251 H N -0.388 118.802 119.070 0.199 0.000 2.321 251 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 251 H C 2.227 177.623 175.328 0.113 0.000 1.087 251 H CA 2.061 58.204 56.048 0.158 0.000 1.319 251 H CB -0.782 29.107 29.762 0.213 0.000 1.379 251 H HN 0.151 nan 8.280 nan 0.000 0.501 252 T N 1.822 116.484 114.554 0.179 0.000 2.635 252 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 252 T C 2.495 177.211 174.700 0.026 0.000 1.040 252 T CA 1.260 63.412 62.100 0.087 0.000 1.156 252 T CB -0.571 68.290 68.868 -0.010 0.000 0.863 252 T HN 0.164 nan 8.240 nan 0.000 0.430 253 L N 0.698 121.903 121.223 -0.031 0.000 2.079 253 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 253 L C 2.998 179.855 176.870 -0.022 0.000 1.081 253 L CA 1.391 56.184 54.840 -0.078 0.000 0.752 253 L CB -0.933 41.020 42.059 -0.178 0.000 0.896 253 L HN 0.389 nan 8.230 nan 0.000 0.433 254 G N -0.703 108.113 108.800 0.027 0.000 2.448 254 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.219 254 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.219 254 G C 1.735 176.667 174.900 0.053 0.000 1.127 254 G CA 0.913 46.044 45.100 0.052 0.000 0.766 254 G HN 0.509 nan 8.290 nan 0.000 0.552 255 S N 0.106 115.842 115.700 0.060 0.000 2.507 255 S HA 0.010 4.479 4.470 -0.000 0.000 0.235 255 S C 1.559 176.169 174.600 0.016 0.000 0.988 255 S CA 1.156 59.385 58.200 0.048 0.000 0.944 255 S CB -0.062 63.176 63.200 0.063 0.000 0.762 255 S HN 0.744 nan 8.310 nan 0.000 0.526 256 V N -0.010 119.904 119.914 0.000 0.000 2.915 256 V HA 0.387 4.507 4.120 -0.000 0.000 0.364 256 V C 0.039 176.133 176.094 0.000 0.000 1.354 256 V CA -0.726 61.567 62.300 -0.012 0.000 1.213 256 V CB -1.125 30.674 31.823 -0.039 0.000 1.268 256 V HN 0.595 nan 8.190 nan 0.000 0.557 257 Q N 0.728 120.539 119.800 0.019 0.000 2.354 257 Q HA 0.601 4.941 4.340 -0.000 0.000 0.244 257 Q C -0.445 175.588 176.000 0.054 0.000 0.969 257 Q CA -0.473 55.354 55.803 0.039 0.000 0.885 257 Q CB 1.240 30.013 28.738 0.057 0.000 1.241 257 Q HN 0.542 nan 8.270 nan 0.000 0.461 258 M N 2.666 122.312 119.600 0.077 0.000 2.088 258 M HA 0.334 4.814 4.480 -0.000 0.000 0.346 258 M C -1.108 175.270 176.300 0.131 0.000 1.111 258 M CA -0.863 54.482 55.300 0.074 0.000 1.017 258 M CB 1.659 34.290 32.600 0.052 0.000 1.568 258 M HN 0.475 nan 8.290 nan 0.000 0.445 259 V N 1.935 121.912 119.914 0.106 0.000 2.644 259 V HA 0.143 4.263 4.120 -0.000 0.000 0.295 259 V C 0.304 176.424 176.094 0.044 0.000 1.053 259 V CA -0.589 61.810 62.300 0.164 0.000 0.987 259 V CB 1.593 33.467 31.823 0.085 0.000 1.006 259 V HN 0.689 nan 8.190 nan 0.000 0.472 260 D N 2.292 122.727 120.400 0.058 0.000 2.571 260 D HA 0.254 4.894 4.640 -0.000 0.000 0.231 260 D C 1.138 177.195 176.300 -0.404 0.000 1.133 260 D CA 1.958 55.852 54.000 -0.177 0.000 0.862 260 D CB 0.926 41.657 40.800 -0.116 0.000 1.179 260 D HN 0.940 nan 8.370 nan 0.000 0.474 261 G N 3.203 111.388 108.800 -1.024 0.000 2.258 261 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.233 261 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.233 261 G C 1.371 175.877 174.900 -0.656 0.000 1.006 261 G CA 0.593 44.801 45.100 -1.487 0.000 0.620 261 G HN 0.528 nan 8.290 nan 0.000 0.511 262 M N 0.479 119.913 119.600 -0.276 0.000 2.132 262 M HA 0.344 4.824 4.480 -0.000 0.000 0.263 262 M C 1.250 177.598 176.300 0.081 0.000 1.065 262 M CA 1.917 57.185 55.300 -0.054 0.000 1.122 262 M CB 0.072 32.660 32.600 -0.019 0.000 1.365 262 M HN 0.912 nan 8.290 nan 0.000 0.411 263 A N 0.511 123.451 122.820 0.200 0.000 2.466 263 A HA 0.479 4.799 4.320 -0.000 0.000 0.284 263 A C -1.029 176.698 177.584 0.239 0.000 1.049 263 A CA -0.866 51.288 52.037 0.195 0.000 0.760 263 A CB 0.880 19.934 19.000 0.090 0.000 1.274 263 A HN 0.142 nan 8.150 nan 0.000 0.412 264 K N 2.637 123.098 120.400 0.102 0.000 2.218 264 K HA 0.511 4.831 4.320 -0.000 0.000 0.276 264 K C 0.562 177.093 176.600 -0.115 0.000 1.022 264 K CA -0.135 56.068 56.287 -0.139 0.000 0.946 264 K CB 0.978 33.294 32.500 -0.307 0.000 1.000 264 K HN 0.848 nan 8.250 nan 0.000 0.468 265 M N -0.119 119.378 119.600 -0.170 0.000 2.116 265 M HA 0.277 4.757 4.480 -0.000 0.000 0.235 265 M C 1.543 177.755 176.300 -0.146 0.000 1.193 265 M CA -0.248 54.953 55.300 -0.166 0.000 0.959 265 M CB -0.047 32.391 32.600 -0.270 0.000 1.313 265 M HN 0.642 nan 8.290 nan 0.000 0.530 266 G N 0.705 109.439 108.800 -0.111 0.000 2.505 266 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.220 266 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.220 266 G C 0.891 175.740 174.900 -0.085 0.000 1.145 266 G CA 1.458 46.514 45.100 -0.073 0.000 0.761 266 G HN 0.973 nan 8.290 nan 0.000 0.571 267 D N -0.377 119.960 120.400 -0.106 0.000 2.392 267 D HA 0.192 4.831 4.640 -0.000 0.000 0.228 267 D C 1.805 178.027 176.300 -0.130 0.000 1.003 267 D CA 1.117 55.060 54.000 -0.096 0.000 0.917 267 D CB -0.608 40.144 40.800 -0.080 0.000 0.890 267 D HN 0.666 nan 8.370 nan 0.000 0.532 268 G N -0.963 107.734 108.800 -0.171 0.000 2.213 268 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.236 268 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.236 268 G C 0.170 174.864 174.900 -0.344 0.000 0.991 268 G CA -0.038 44.926 45.100 -0.226 0.000 0.629 268 G HN 0.383 nan 8.290 nan 0.000 0.517 269 Q N -0.370 119.248 119.800 -0.302 0.000 2.227 269 Q HA 0.602 4.941 4.340 -0.000 0.000 0.245 269 Q C -0.176 175.617 176.000 -0.345 0.000 0.926 269 Q CA -0.577 55.036 55.803 -0.318 0.000 0.895 269 Q CB 0.751 29.378 28.738 -0.185 0.000 1.230 269 Q HN 0.197 nan 8.270 nan 0.000 0.450 270 F N 1.038 120.918 119.950 -0.116 0.000 2.467 270 F HA 0.075 4.602 4.527 -0.000 0.000 0.362 270 F C 1.207 176.909 175.800 -0.165 0.000 1.090 270 F CA -0.123 57.805 58.000 -0.120 0.000 1.202 270 F CB 0.372 39.315 39.000 -0.096 0.000 1.113 270 F HN 0.412 nan 8.300 nan 0.000 0.541 271 E N 4.193 124.403 120.200 0.018 0.000 2.354 271 E HA 0.409 4.759 4.350 -0.000 0.000 0.269 271 E C -0.558 176.029 176.600 -0.021 0.000 1.036 271 E CA -0.345 56.011 56.400 -0.074 0.000 0.876 271 E CB 0.671 30.320 29.700 -0.085 0.000 1.009 271 E HN 0.605 nan 8.360 nan 0.000 0.416 272 R N 1.749 122.218 120.500 -0.051 0.000 2.707 272 R HA 0.273 4.613 4.340 -0.000 0.000 0.272 272 R C -1.182 175.129 176.300 0.019 0.000 1.011 272 R CA -0.836 55.228 56.100 -0.060 0.000 0.893 272 R CB 2.078 32.198 30.300 -0.299 0.000 1.233 272 R HN 0.391 nan 8.270 nan 0.000 0.464 273 T N 3.072 117.701 114.554 0.125 0.000 2.776 273 T HA 0.151 4.501 4.350 -0.000 0.000 0.292 273 T C 1.498 176.316 174.700 0.197 0.000 0.921 273 T CA 0.022 62.194 62.100 0.120 0.000 1.038 273 T CB 0.079 69.026 68.868 0.133 0.000 0.910 273 T HN 0.342 nan 8.240 nan 0.000 0.536 274 L N 3.060 124.342 121.223 0.099 0.000 2.109 274 L HA 0.187 4.527 4.340 -0.000 0.000 0.207 274 L C 0.565 177.661 176.870 0.376 0.000 1.086 274 L CA 0.926 55.898 54.840 0.220 0.000 0.760 274 L CB -0.121 42.068 42.059 0.217 0.000 0.910 274 L HN 0.650 nan 8.230 nan 0.000 0.437 275 F N -3.376 116.707 119.950 0.221 0.000 2.741 275 F HA 0.647 5.174 4.527 -0.000 0.000 0.313 275 F C -1.034 174.885 175.800 0.199 0.000 1.153 275 F CA -1.054 57.082 58.000 0.228 0.000 0.931 275 F CB 1.243 40.387 39.000 0.240 0.000 1.335 275 F HN -0.463 nan 8.300 nan 0.000 0.460 276 T N 1.401 116.267 114.554 0.519 0.000 2.916 276 T HA 0.677 5.027 4.350 -0.000 0.000 0.298 276 T C -1.060 173.942 174.700 0.502 0.000 1.031 276 T CA -0.616 61.669 62.100 0.309 0.000 0.993 276 T CB 1.471 70.432 68.868 0.155 0.000 1.045 276 T HN 0.990 nan 8.240 nan 0.000 0.454 277 S N 1.359 117.268 115.700 0.348 0.000 2.627 277 S HA 1.005 5.475 4.470 -0.000 0.000 0.283 277 S C -0.330 174.289 174.600 0.032 0.000 1.127 277 S CA -0.625 57.789 58.200 0.356 0.000 0.863 277 S CB 2.279 65.814 63.200 0.558 0.000 1.121 277 S HN 1.202 nan 8.310 nan 0.000 0.479 278 G N -0.260 108.523 108.800 -0.028 0.000 2.600 278 G HA2 0.595 4.554 3.960 -0.000 0.000 0.293 278 G HA3 0.595 4.554 3.960 -0.000 0.000 0.293 278 G C -2.344 172.473 174.900 -0.139 0.000 1.408 278 G CA -0.626 44.427 45.100 -0.077 0.000 0.782 278 G HN 1.387 nan 8.290 nan 0.000 0.482 279 Y N 0.117 120.359 120.300 -0.096 0.000 2.513 279 Y HA 0.747 5.297 4.550 -0.000 0.000 0.340 279 Y C -0.766 175.126 175.900 -0.013 0.000 1.055 279 Y CA -0.946 57.102 58.100 -0.087 0.000 1.020 279 Y CB 2.294 40.645 38.460 -0.183 0.000 1.301 279 Y HN 0.853 nan 8.280 nan 0.000 0.453 280 S N 2.883 118.117 115.700 -0.778 0.000 2.473 280 S HA 0.397 4.866 4.470 -0.000 0.000 0.307 280 S C 0.395 174.272 174.600 -1.205 0.000 1.094 280 S CA 0.044 57.666 58.200 -0.963 0.000 1.070 280 S CB 1.168 64.229 63.200 -0.231 0.000 1.019 280 S HN 1.053 nan 8.310 nan 0.000 0.480 281 S N 4.507 119.567 115.700 -1.067 0.000 2.486 281 S HA 0.121 4.591 4.470 -0.000 0.000 0.220 281 S C 1.663 176.101 174.600 -0.270 0.000 1.011 281 S CA 0.037 57.924 58.200 -0.521 0.000 0.921 281 S CB -0.343 62.699 63.200 -0.263 0.000 0.785 281 S HN 0.727 nan 8.310 nan 0.000 0.517 282 K N 1.317 121.546 120.400 -0.285 0.000 2.127 282 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 282 K C 1.262 177.828 176.600 -0.056 0.000 1.047 282 K CA 1.894 58.121 56.287 -0.098 0.000 0.927 282 K CB -0.401 32.101 32.500 0.004 0.000 0.716 282 K HN 0.749 nan 8.250 nan 0.000 0.450 283 T N -3.915 110.591 114.554 -0.080 0.000 3.275 283 T HA 0.149 4.498 4.350 -0.000 0.000 0.298 283 T C -0.319 174.384 174.700 0.005 0.000 0.988 283 T CA -0.401 61.696 62.100 -0.006 0.000 0.936 283 T CB -0.529 68.369 68.868 0.050 0.000 1.159 283 T HN 0.200 nan 8.240 nan 0.000 0.519 284 N N 1.869 120.565 118.700 -0.006 0.000 2.722 284 N HA -0.139 4.601 4.740 -0.000 0.000 0.274 284 N C -0.946 174.648 175.510 0.142 0.000 0.987 284 N CA 0.850 53.975 53.050 0.125 0.000 0.817 284 N CB -0.597 37.959 38.487 0.115 0.000 0.921 284 N HN 0.511 nan 8.380 nan 0.000 0.565 285 T N 0.473 115.088 114.554 0.102 0.000 2.876 285 T HA 0.345 4.695 4.350 -0.000 0.000 0.289 285 T C -0.845 173.922 174.700 0.112 0.000 1.014 285 T CA -0.470 61.644 62.100 0.022 0.000 0.986 285 T CB 1.421 70.158 68.868 -0.218 0.000 1.021 285 T HN 0.119 nan 8.240 nan 0.000 0.458 286 Y N 1.640 121.932 120.300 -0.013 0.000 2.387 286 Y HA 0.601 5.151 4.550 -0.000 0.000 0.336 286 Y C -1.043 174.894 175.900 0.062 0.000 1.067 286 Y CA -0.757 57.429 58.100 0.143 0.000 1.114 286 Y CB 1.003 39.524 38.460 0.101 0.000 1.208 286 Y HN 0.618 nan 8.280 nan 0.000 0.458 287 Y N 4.222 124.700 120.300 0.296 0.000 2.562 287 Y HA 0.682 5.232 4.550 -0.000 0.000 0.343 287 Y C -0.329 175.861 175.900 0.483 0.000 1.025 287 Y CA -1.097 57.240 58.100 0.395 0.000 1.082 287 Y CB 2.226 40.888 38.460 0.335 0.000 1.264 287 Y HN 0.508 nan 8.280 nan 0.000 0.478 288 M N 3.176 123.153 119.600 0.629 0.000 2.373 288 M HA 0.351 4.831 4.480 -0.000 0.000 0.290 288 M C -2.172 174.383 176.300 0.425 0.000 1.143 288 M CA -0.499 55.136 55.300 0.559 0.000 0.949 288 M CB 1.780 34.618 32.600 0.397 0.000 1.756 288 M HN 0.919 nan 8.290 nan 0.000 0.494 289 N N 1.379 120.359 118.700 0.468 0.000 2.761 289 N HA 0.834 5.574 4.740 -0.000 0.000 0.283 289 N C -1.368 174.354 175.510 0.354 0.000 1.377 289 N CA -0.281 52.956 53.050 0.311 0.000 0.791 289 N CB 1.779 40.377 38.487 0.186 0.000 1.540 289 N HN 0.695 nan 8.380 nan 0.000 0.539 290 T N -5.358 109.361 114.554 0.276 0.000 2.865 290 T HA 0.283 4.633 4.350 -0.000 0.000 0.294 290 T C 0.322 175.182 174.700 0.266 0.000 1.119 290 T CA -0.680 61.615 62.100 0.326 0.000 1.007 290 T CB 0.755 69.801 68.868 0.296 0.000 1.225 290 T HN 0.439 nan 8.240 nan 0.000 0.515 291 Y N 0.755 121.165 120.300 0.184 0.000 2.241 291 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 291 Y C 1.734 177.699 175.900 0.109 0.000 1.166 291 Y CA 2.172 60.350 58.100 0.130 0.000 1.203 291 Y CB -0.203 38.326 38.460 0.116 0.000 0.977 291 Y HN 0.694 nan 8.280 nan 0.000 0.529 292 D N -0.773 119.778 120.400 0.252 0.000 2.333 292 D HA 0.022 4.662 4.640 -0.000 0.000 0.208 292 D C -0.370 175.984 176.300 0.090 0.000 0.984 292 D CA 0.982 55.091 54.000 0.182 0.000 0.873 292 D CB 0.134 41.049 40.800 0.191 0.000 0.935 292 D HN 0.294 nan 8.370 nan 0.000 0.521 293 D N -1.133 119.318 120.400 0.084 0.000 2.613 293 D HA 0.122 4.762 4.640 -0.000 0.000 0.230 293 D C -2.357 173.975 176.300 0.053 0.000 1.365 293 D CA -1.496 52.538 54.000 0.057 0.000 0.976 293 D CB 2.033 42.879 40.800 0.075 0.000 1.415 293 D HN -0.209 nan 8.370 nan 0.000 0.589 294 P HA 0.174 nan 4.420 nan 0.000 0.245 294 P C 0.261 177.556 177.300 -0.008 0.000 1.212 294 P CA -0.071 63.035 63.100 0.010 0.000 0.774 294 P CB 0.051 31.736 31.700 -0.024 0.000 0.999 295 A N 1.032 123.854 122.820 0.002 0.000 2.548 295 A HA 0.109 4.428 4.320 -0.000 0.000 0.247 295 A C 0.439 178.012 177.584 -0.019 0.000 1.067 295 A CA 0.059 52.087 52.037 -0.015 0.000 0.757 295 A CB -0.799 18.205 19.000 0.005 0.000 0.996 295 A HN 0.122 nan 8.150 nan 0.000 0.504 296 I N 4.798 125.316 120.570 -0.086 0.000 2.322 296 I HA 0.160 4.329 4.170 -0.000 0.000 0.292 296 I C 0.942 177.076 176.117 0.028 0.000 1.060 296 I CA -0.197 61.037 61.300 -0.109 0.000 1.309 296 I CB 0.240 38.016 38.000 -0.374 0.000 1.415 296 I HN 0.749 nan 8.210 nan 0.000 0.492 297 R N 4.602 125.170 120.500 0.114 0.000 2.500 297 R HA 0.633 4.973 4.340 -0.000 0.000 0.277 297 R C -0.501 175.823 176.300 0.040 0.000 1.026 297 R CA -0.628 55.495 56.100 0.037 0.000 1.058 297 R CB 1.152 31.432 30.300 -0.033 0.000 1.078 297 R HN 0.565 nan 8.270 nan 0.000 0.509 298 S N 0.515 116.049 115.700 -0.277 0.000 2.566 298 S HA 0.606 5.076 4.470 -0.000 0.000 0.298 298 S C -1.187 173.058 174.600 -0.593 0.000 1.083 298 S CA -0.865 57.121 58.200 -0.358 0.000 0.978 298 S CB 1.080 64.083 63.200 -0.329 0.000 1.073 298 S HN 0.637 nan 8.310 nan 0.000 0.491 299 Y N 0.078 120.313 120.300 -0.108 0.000 2.359 299 Y HA 0.586 5.136 4.550 -0.000 0.000 0.336 299 Y C 0.214 176.161 175.900 0.078 0.000 1.098 299 Y CA -0.852 57.292 58.100 0.074 0.000 1.272 299 Y CB 0.971 39.495 38.460 0.107 0.000 1.112 299 Y HN 1.065 nan 8.280 nan 0.000 0.481 300 A N 3.092 126.010 122.820 0.164 0.000 2.371 300 A HA 0.417 4.737 4.320 -0.000 0.000 0.257 300 A C 1.060 178.782 177.584 0.229 0.000 1.089 300 A CA -0.365 51.741 52.037 0.115 0.000 0.794 300 A CB 0.697 19.716 19.000 0.030 0.000 1.029 300 A HN 0.986 nan 8.150 nan 0.000 0.488 301 M N 2.088 121.788 119.600 0.166 0.000 2.123 301 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 301 M C 2.328 178.727 176.300 0.166 0.000 1.069 301 M CA 1.841 57.246 55.300 0.175 0.000 1.133 301 M CB -0.340 32.308 32.600 0.080 0.000 1.356 301 M HN 0.917 nan 8.290 nan 0.000 0.415 302 A N 0.257 123.128 122.820 0.085 0.000 2.204 302 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 302 A C 1.115 178.695 177.584 -0.006 0.000 1.165 302 A CA 1.901 53.961 52.037 0.038 0.000 0.671 302 A CB -0.764 18.247 19.000 0.018 0.000 0.792 302 A HN 0.472 nan 8.150 nan 0.000 0.473 303 D N -2.165 118.211 120.400 -0.039 0.000 2.328 303 D HA 0.219 4.859 4.640 -0.000 0.000 0.221 303 D C -0.660 175.326 176.300 -0.524 0.000 1.072 303 D CA 0.371 54.208 54.000 -0.272 0.000 0.850 303 D CB -0.046 40.517 40.800 -0.396 0.000 0.922 303 D HN 0.551 nan 8.370 nan 0.000 0.516 304 Y N 0.158 120.457 120.300 -0.002 0.000 2.446 304 Y HA 0.223 4.773 4.550 -0.000 0.000 0.345 304 Y C 0.269 176.163 175.900 -0.010 0.000 0.984 304 Y CA -1.563 56.533 58.100 -0.006 0.000 1.058 304 Y CB 1.265 39.717 38.460 -0.013 0.000 1.220 304 Y HN -0.323 nan 8.280 nan 0.000 0.455 305 D N 2.660 123.132 120.400 0.119 0.000 2.385 305 D HA 0.005 4.645 4.640 -0.000 0.000 0.260 305 D C 0.876 177.221 176.300 0.074 0.000 1.326 305 D CA 0.297 54.340 54.000 0.071 0.000 1.023 305 D CB 0.539 41.368 40.800 0.048 0.000 1.083 305 D HN 0.437 nan 8.370 nan 0.000 0.517 306 M N 2.028 121.663 119.600 0.059 0.000 2.159 306 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 306 M C 1.083 177.400 176.300 0.028 0.000 1.063 306 M CA 1.216 56.538 55.300 0.037 0.000 1.110 306 M CB -0.259 32.352 32.600 0.019 0.000 1.374 306 M HN 0.367 nan 8.290 nan 0.000 0.411 307 D N -0.553 119.865 120.400 0.029 0.000 2.371 307 D HA -0.021 4.619 4.640 -0.000 0.000 0.221 307 D C 1.087 177.411 176.300 0.041 0.000 0.986 307 D CA 0.194 54.212 54.000 0.030 0.000 0.899 307 D CB -0.177 40.637 40.800 0.023 0.000 0.902 307 D HN 0.344 nan 8.370 nan 0.000 0.530 308 S N 0.485 116.213 115.700 0.047 0.000 2.622 308 S HA -0.039 4.431 4.470 -0.000 0.000 0.251 308 S C 1.290 175.937 174.600 0.077 0.000 1.402 308 S CA 0.771 59.005 58.200 0.056 0.000 0.972 308 S CB 0.837 64.072 63.200 0.060 0.000 0.913 308 S HN 0.211 nan 8.310 nan 0.000 0.573 309 S N -0.491 115.264 115.700 0.092 0.000 2.820 309 S HA 0.303 4.773 4.470 -0.000 0.000 0.265 309 S C -0.736 173.986 174.600 0.202 0.000 1.043 309 S CA -0.597 57.686 58.200 0.138 0.000 1.245 309 S CB 0.041 63.295 63.200 0.090 0.000 1.187 309 S HN 0.658 nan 8.310 nan 0.000 0.673 310 E N 2.928 123.214 120.200 0.143 0.000 2.202 310 E HA 0.424 4.774 4.350 -0.000 0.000 0.272 310 E C -0.030 176.597 176.600 0.046 0.000 0.951 310 E CA -0.833 55.649 56.400 0.138 0.000 0.813 310 E CB 1.611 31.358 29.700 0.079 0.000 1.151 310 E HN 0.561 nan 8.360 nan 0.000 0.398 311 L N -0.089 121.110 121.223 -0.040 0.000 2.292 311 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 311 L C -0.537 176.249 176.870 -0.141 0.000 1.065 311 L CA -0.765 53.956 54.840 -0.199 0.000 0.806 311 L CB 0.190 41.972 42.059 -0.462 0.000 1.175 311 L HN 0.326 nan 8.230 nan 0.000 0.431 312 I N 2.372 122.851 120.570 -0.153 0.000 2.392 312 I HA 0.379 4.548 4.170 -0.000 0.000 0.295 312 I C 0.386 176.400 176.117 -0.171 0.000 0.985 312 I CA 0.089 61.320 61.300 -0.116 0.000 1.221 312 I CB 1.818 39.788 38.000 -0.050 0.000 1.366 312 I HN 0.606 nan 8.210 nan 0.000 0.467 313 S N 4.273 119.901 115.700 -0.121 0.000 2.472 313 S HA 0.743 5.212 4.470 -0.000 0.000 0.303 313 S C -0.340 174.221 174.600 -0.065 0.000 1.099 313 S CA -0.698 57.424 58.200 -0.131 0.000 1.077 313 S CB 1.964 65.096 63.200 -0.112 0.000 1.031 313 S HN 0.557 nan 8.310 nan 0.000 0.487 314 V N 0.417 120.290 119.914 -0.069 0.000 3.204 314 V HA 1.091 5.210 4.120 -0.000 0.000 0.316 314 V C -0.126 175.986 176.094 0.031 0.000 1.160 314 V CA -0.025 62.295 62.300 0.034 0.000 1.044 314 V CB 1.366 33.279 31.823 0.151 0.000 1.136 314 V HN 1.171 nan 8.190 nan 0.000 0.455 315 A N 0.894 123.769 122.820 0.092 0.000 5.767 315 A HA 0.841 5.161 4.320 -0.000 0.000 0.190 315 A C -0.000 177.649 177.584 0.108 0.000 0.899 315 A CA 0.038 52.128 52.037 0.089 0.000 0.816 315 A CB -0.038 18.990 19.000 0.047 0.000 2.140 315 A HN 1.793 nan 8.150 nan 0.000 1.042 316 R N 0.000 120.550 120.500 0.083 0.000 2.786 316 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 316 R CA 0.000 56.146 56.100 0.076 0.000 0.921 316 R CB 0.000 30.342 30.300 0.070 0.000 0.687 316 R HN 0.000 nan 8.270 nan 0.000 0.535