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 2gsh_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIMTLPKIKH VRAWFIGGAT AEKGAGGGDY HDQGGNHWID DHIATPMSKY DATA SEQUENCE RDYEQSRQSF GINVLGTLIV EVEAENRQTG FAVSTAGEMG CFIVEKHLNR DATA SEQUENCE FIEGKCVSDI KLIHDQMLGA TMYYSGSGGL VMNTISCVDL ALWDLFGKVV DATA SEQUENCE GLPVYKLLGG AVRDEIQFYA TGARPDLAKE MGFIGGKMPT HWGPHDGDAG DATA SEQUENCE IRKDAAMVAD MREKCGPDFW LMLDCWMSQD VNYATKLAHA CAPFNLKWIE DATA SEQUENCE ECLPPQQYEG YRELKRNAPA GMMVTSGEHH GTLQSFRTLA ETGIDIMQPD DATA SEQUENCE VGWCGGLTTL VEIAALAKSR GQLVVPHGSS VYSHHAVITF TNTPFSEFLM DATA SEQUENCE TSPDCSTLRP QFDPILLDEP VPVNGRIHKS VLDKPGFGVE LNRDCHLKRP DATA SEQUENCE YSH 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.514 175.510 0.006 0.000 1.280 3 N CA 0.000 53.053 53.050 0.005 0.000 0.885 3 N CB 0.000 38.489 38.487 0.003 0.000 1.341 4 I N 1.720 122.295 120.570 0.008 0.000 2.517 4 I HA 0.228 4.398 4.170 0.000 0.000 0.285 4 I C 0.443 176.567 176.117 0.012 0.000 1.106 4 I CA -0.057 61.250 61.300 0.011 0.000 1.402 4 I CB 0.181 38.189 38.000 0.012 0.000 1.399 4 I HN 0.621 nan 8.210 nan 0.000 0.535 5 M N 7.005 126.613 119.600 0.014 0.000 2.252 5 M HA 0.049 4.529 4.480 0.000 0.000 0.348 5 M C -0.029 176.284 176.300 0.023 0.000 1.334 5 M CA 0.406 55.714 55.300 0.014 0.000 1.071 5 M CB 0.406 33.013 32.600 0.010 0.000 1.763 5 M HN 0.763 nan 8.290 nan 0.000 0.452 6 T N 6.258 120.824 114.554 0.020 0.000 2.767 6 T HA 0.523 4.873 4.350 0.000 0.000 0.288 6 T C -0.657 174.061 174.700 0.031 0.000 0.963 6 T CA -0.704 61.409 62.100 0.022 0.000 1.019 6 T CB 0.217 69.094 68.868 0.015 0.000 0.923 6 T HN 0.657 nan 8.240 nan 0.000 0.468 7 L N 7.877 129.123 121.223 0.039 0.000 2.295 7 L HA 0.504 4.844 4.340 0.000 0.000 0.285 7 L C -1.591 175.301 176.870 0.036 0.000 1.035 7 L CA -2.176 52.696 54.840 0.054 0.000 0.806 7 L CB 1.659 43.767 42.059 0.081 0.000 1.214 7 L HN 0.569 nan 8.230 nan 0.000 0.426 8 P HA 0.147 nan 4.420 nan 0.000 0.272 8 P C -0.664 176.645 177.300 0.016 0.000 1.230 8 P CA -0.444 62.672 63.100 0.026 0.000 0.788 8 P CB 0.877 32.598 31.700 0.035 0.000 0.949 9 K N 0.937 121.339 120.400 0.003 0.000 2.233 9 K HA 0.343 4.663 4.320 0.000 0.000 0.239 9 K C 0.406 177.002 176.600 -0.007 0.000 1.064 9 K CA -0.468 55.813 56.287 -0.010 0.000 0.884 9 K CB 0.178 32.666 32.500 -0.020 0.000 1.166 9 K HN 0.451 nan 8.250 nan 0.000 0.512 10 I N 1.611 122.170 120.570 -0.019 0.000 2.355 10 I HA 0.118 4.288 4.170 0.000 0.000 0.288 10 I C 1.334 177.418 176.117 -0.054 0.000 0.999 10 I CA -0.154 61.137 61.300 -0.015 0.000 1.163 10 I CB 1.652 39.650 38.000 -0.004 0.000 1.316 10 I HN 0.554 nan 8.210 nan 0.000 0.454 11 K N 4.348 124.700 120.400 -0.080 0.000 2.063 11 K HA 0.145 4.466 4.320 0.000 0.000 0.204 11 K C 0.175 176.520 176.600 -0.424 0.000 1.039 11 K CA 0.860 56.993 56.287 -0.256 0.000 0.957 11 K CB 0.402 32.767 32.500 -0.226 0.000 0.764 11 K HN 0.509 nan 8.250 nan 0.000 0.447 12 H N -0.853 118.247 119.070 0.051 0.000 2.717 12 H HA 0.299 4.855 4.556 0.000 0.000 0.366 12 H C -1.550 173.818 175.328 0.067 0.000 1.132 12 H CA -0.780 55.306 56.048 0.064 0.000 1.180 12 H CB 1.931 31.716 29.762 0.038 0.000 1.678 12 H HN -0.094 nan 8.280 nan 0.000 0.537 13 V N 3.452 123.495 119.914 0.214 0.000 2.495 13 V HA 0.485 4.605 4.120 0.000 0.000 0.298 13 V C -0.579 175.567 176.094 0.087 0.000 1.031 13 V CA -0.469 61.904 62.300 0.121 0.000 0.871 13 V CB 1.488 33.349 31.823 0.064 0.000 0.988 13 V HN 0.688 nan 8.190 nan 0.000 0.432 14 R N 4.190 124.650 120.500 -0.067 0.000 2.686 14 R HA 0.852 5.192 4.340 0.000 0.000 0.286 14 R C -1.102 174.897 176.300 -0.502 0.000 0.969 14 R CA -0.489 55.410 56.100 -0.334 0.000 0.898 14 R CB 2.247 32.224 30.300 -0.538 0.000 1.183 14 R HN 0.806 nan 8.270 nan 0.000 0.456 15 A N 3.161 125.661 122.820 -0.533 0.000 2.359 15 A HA 0.639 4.959 4.320 0.000 0.000 0.303 15 A C -1.337 176.008 177.584 -0.398 0.000 1.066 15 A CA -0.688 51.141 52.037 -0.346 0.000 0.730 15 A CB 0.985 19.962 19.000 -0.040 0.000 1.211 15 A HN 0.599 nan 8.150 nan 0.000 0.439 16 W N 1.191 122.590 121.300 0.165 0.000 2.703 16 W HA 0.681 5.340 4.660 -0.000 0.000 0.359 16 W C -0.664 176.007 176.519 0.255 0.000 1.168 16 W CA -0.703 56.732 57.345 0.149 0.000 1.177 16 W CB 1.402 30.882 29.460 0.032 0.000 1.434 16 W HN 0.730 nan 8.180 nan 0.000 0.618 17 F N 0.901 121.055 119.950 0.340 0.000 2.565 17 F HA 0.733 5.260 4.527 0.000 0.000 0.313 17 F C -0.806 175.101 175.800 0.178 0.000 1.091 17 F CA -1.702 56.433 58.000 0.226 0.000 0.915 17 F CB 0.812 39.918 39.000 0.178 0.000 1.208 17 F HN 0.218 nan 8.300 nan 0.000 0.453 18 I N 1.516 122.243 120.570 0.261 0.000 2.441 18 I HA 1.033 5.204 4.170 0.000 0.000 0.295 18 I C 0.229 176.537 176.117 0.319 0.000 0.994 18 I CA -0.492 60.922 61.300 0.190 0.000 1.144 18 I CB 1.246 39.312 38.000 0.109 0.000 1.314 18 I HN 1.276 nan 8.210 nan 0.000 0.445 19 G N 2.893 111.883 108.800 0.317 0.000 2.549 19 G HA2 0.435 4.395 3.960 0.000 0.000 0.404 19 G HA3 0.435 4.395 3.960 0.000 0.000 0.404 19 G C 0.015 175.067 174.900 0.252 0.000 1.292 19 G CA -0.144 45.100 45.100 0.240 0.000 0.935 19 G HN 2.447 nan 8.290 nan 0.000 0.512 20 G N -1.739 107.146 108.800 0.141 0.000 2.741 20 G HA2 0.358 4.319 3.960 0.000 0.000 0.222 20 G HA3 0.358 4.319 3.960 0.000 0.000 0.222 20 G C 1.222 176.165 174.900 0.072 0.000 1.364 20 G CA 1.410 46.557 45.100 0.079 0.000 0.866 20 G HN 2.510 nan 8.290 nan 0.000 0.555 21 A N -0.963 121.873 122.820 0.027 0.000 2.239 21 A HA 0.435 4.755 4.320 0.000 0.000 0.209 21 A C 2.016 179.628 177.584 0.048 0.000 1.171 21 A CA 2.488 54.542 52.037 0.029 0.000 0.768 21 A CB -0.579 18.425 19.000 0.008 0.000 0.790 21 A HN 2.218 nan 8.150 nan 0.000 0.478 22 T N -5.270 109.334 114.554 0.083 0.000 3.091 22 T HA 0.695 5.045 4.350 0.000 0.000 0.277 22 T C 0.405 175.263 174.700 0.264 0.000 0.996 22 T CA 0.543 62.730 62.100 0.146 0.000 0.897 22 T CB 0.232 69.172 68.868 0.119 0.000 1.109 22 T HN 0.707 nan 8.240 nan 0.000 0.534 23 A N 1.205 124.172 122.820 0.245 0.000 4.834 23 A HA 0.727 5.047 4.320 0.000 0.000 0.203 23 A C -1.503 176.154 177.584 0.121 0.000 0.816 23 A CA -0.851 51.307 52.037 0.202 0.000 0.730 23 A CB 0.319 19.487 19.000 0.280 0.000 1.852 23 A HN 0.259 nan 8.150 nan 0.000 0.922 24 E N 1.227 121.489 120.200 0.102 0.000 2.052 24 E HA 0.353 4.703 4.350 0.000 0.000 0.283 24 E C -1.073 175.572 176.600 0.074 0.000 1.071 24 E CA -0.326 56.113 56.400 0.065 0.000 0.851 24 E CB 0.534 30.262 29.700 0.046 0.000 1.066 24 E HN 0.279 nan 8.360 nan 0.000 0.396 25 K N 1.254 121.689 120.400 0.058 0.000 2.451 25 K HA 0.204 4.524 4.320 0.000 0.000 0.280 25 K C 0.863 177.489 176.600 0.044 0.000 1.020 25 K CA 0.932 57.248 56.287 0.048 0.000 1.008 25 K CB 0.674 33.194 32.500 0.032 0.000 0.917 25 K HN 0.718 nan 8.250 nan 0.000 0.478 26 G N 1.617 110.443 108.800 0.043 0.000 2.134 26 G HA2 -0.245 3.715 3.960 0.000 0.000 0.209 26 G HA3 -0.245 3.715 3.960 0.000 0.000 0.209 26 G C 0.848 175.783 174.900 0.059 0.000 0.993 26 G CA 0.217 45.343 45.100 0.044 0.000 0.669 26 G HN 0.651 nan 8.290 nan 0.000 0.519 27 A N -0.214 122.648 122.820 0.070 0.000 2.121 27 A HA 0.512 4.832 4.320 0.000 0.000 0.218 27 A C 2.732 180.367 177.584 0.085 0.000 1.154 27 A CA 2.112 54.200 52.037 0.085 0.000 0.679 27 A CB -0.573 18.490 19.000 0.104 0.000 0.795 27 A HN 2.658 nan 8.150 nan 0.000 0.458 28 G N -1.786 107.058 108.800 0.074 0.000 2.552 28 G HA2 0.208 4.169 3.960 0.000 0.000 0.265 28 G HA3 0.208 4.169 3.960 0.000 0.000 0.265 28 G C 1.296 176.254 174.900 0.098 0.000 1.234 28 G CA 0.773 45.919 45.100 0.077 0.000 0.944 28 G HN 2.382 nan 8.290 nan 0.000 0.568 29 G N -1.868 107.012 108.800 0.134 0.000 2.527 29 G HA2 0.186 4.146 3.960 0.000 0.000 0.262 29 G HA3 0.186 4.146 3.960 0.000 0.000 0.262 29 G C 1.977 177.005 174.900 0.212 0.000 1.153 29 G CA 1.999 47.200 45.100 0.168 0.000 0.954 29 G HN 2.455 nan 8.290 nan 0.000 0.552 30 G N 0.238 109.061 108.800 0.038 0.000 2.418 30 G HA2 0.080 4.040 3.960 0.000 0.000 0.217 30 G HA3 0.080 4.040 3.960 0.000 0.000 0.217 30 G C 0.682 175.575 174.900 -0.012 0.000 1.158 30 G CA 1.470 46.519 45.100 -0.086 0.000 0.771 30 G HN 0.817 nan 8.290 nan 0.000 0.545 31 D N -0.218 120.209 120.400 0.045 0.000 2.344 31 D HA 0.144 4.784 4.640 0.000 0.000 0.253 31 D C 0.801 177.091 176.300 -0.016 0.000 1.255 31 D CA -0.516 53.525 54.000 0.068 0.000 0.894 31 D CB 0.472 41.342 40.800 0.116 0.000 1.067 31 D HN 0.303 nan 8.370 nan 0.000 0.492 32 Y N 1.851 122.170 120.300 0.032 0.000 2.274 32 Y HA -0.144 4.406 4.550 0.000 0.000 0.290 32 Y C 1.619 177.295 175.900 -0.374 0.000 1.145 32 Y CA 1.165 59.120 58.100 -0.241 0.000 1.203 32 Y CB -0.206 37.999 38.460 -0.426 0.000 0.984 32 Y HN 0.611 nan 8.280 nan 0.000 0.533 33 H N -2.279 116.875 119.070 0.140 0.000 2.542 33 H HA 0.144 4.700 4.556 0.000 0.000 0.283 33 H C -0.133 175.150 175.328 -0.076 0.000 1.059 33 H CA -0.217 55.798 56.048 -0.055 0.000 1.162 33 H CB 0.197 29.927 29.762 -0.053 0.000 1.539 33 H HN 0.004 nan 8.280 nan 0.000 0.543 34 D N 2.020 122.444 120.400 0.039 0.000 2.713 34 D HA 0.053 4.693 4.640 0.000 0.000 0.229 34 D C -0.087 176.207 176.300 -0.011 0.000 1.136 34 D CA -0.079 53.935 54.000 0.024 0.000 1.010 34 D CB 0.081 40.916 40.800 0.059 0.000 1.084 34 D HN 0.264 nan 8.370 nan 0.000 0.495 35 Q N -0.258 119.504 119.800 -0.063 0.000 2.576 35 Q HA 0.607 4.947 4.340 0.000 0.000 0.249 35 Q C 0.738 176.739 176.000 0.001 0.000 1.041 35 Q CA -1.069 54.698 55.803 -0.059 0.000 0.928 35 Q CB 0.410 28.988 28.738 -0.266 0.000 1.302 35 Q HN 0.295 nan 8.270 nan 0.000 0.504 36 G N -0.811 108.026 108.800 0.062 0.000 2.535 36 G HA2 0.461 4.421 3.960 0.000 0.000 0.282 36 G HA3 0.461 4.421 3.960 0.000 0.000 0.282 36 G C -0.004 174.926 174.900 0.051 0.000 1.350 36 G CA -0.107 45.028 45.100 0.058 0.000 1.039 36 G HN 0.469 nan 8.290 nan 0.000 0.509 37 G N -1.452 107.372 108.800 0.041 0.000 2.614 37 G HA2 0.273 4.233 3.960 0.000 0.000 0.239 37 G HA3 0.273 4.233 3.960 0.000 0.000 0.239 37 G C 0.540 175.476 174.900 0.059 0.000 1.240 37 G CA 0.228 45.350 45.100 0.037 0.000 0.842 37 G HN 0.790 nan 8.290 nan 0.000 0.584 38 N N -0.581 118.152 118.700 0.055 0.000 2.725 38 N HA -0.175 4.565 4.740 0.000 0.000 0.249 38 N C 0.026 175.582 175.510 0.077 0.000 1.103 38 N CA 0.942 54.028 53.050 0.060 0.000 0.707 38 N CB -1.022 37.490 38.487 0.043 0.000 1.043 38 N HN 0.726 nan 8.380 nan 0.000 0.553 39 H N 0.449 119.519 119.070 0.000 0.000 2.582 39 H HA 0.014 4.570 4.556 0.000 0.000 0.345 39 H C 1.607 176.930 175.328 -0.009 0.000 1.104 39 H CA 0.036 56.072 56.048 -0.020 0.000 1.390 39 H CB 0.324 30.013 29.762 -0.122 0.000 1.461 39 H HN 0.380 nan 8.280 nan 0.000 0.551 40 W N 5.416 126.798 121.300 0.135 0.000 2.331 40 W HA -0.174 4.486 4.660 0.000 0.000 0.291 40 W C 0.999 177.652 176.519 0.223 0.000 1.214 40 W CA 0.661 58.108 57.345 0.170 0.000 1.228 40 W CB -0.706 28.819 29.460 0.108 0.000 1.135 40 W HN 0.550 nan 8.180 nan 0.000 0.537 41 I N 1.315 121.380 120.570 -0.843 0.000 3.001 41 I HA -0.171 3.999 4.170 0.000 0.000 0.268 41 I C 1.224 177.036 176.117 -0.508 0.000 1.267 41 I CA 1.717 62.274 61.300 -1.240 0.000 1.472 41 I CB -0.361 36.823 38.000 -1.360 0.000 1.089 41 I HN -0.152 nan 8.210 nan 0.000 0.468 42 D N -0.292 119.952 120.400 -0.259 0.000 2.469 42 D HA -0.005 4.635 4.640 0.000 0.000 0.215 42 D C 0.032 176.300 176.300 -0.054 0.000 1.154 42 D CA -0.111 53.779 54.000 -0.183 0.000 0.832 42 D CB 0.105 40.810 40.800 -0.158 0.000 1.008 42 D HN 0.090 nan 8.370 nan 0.000 0.506 43 D N 0.192 120.623 120.400 0.052 0.000 2.435 43 D HA -0.001 4.639 4.640 0.000 0.000 0.230 43 D C -0.027 176.411 176.300 0.229 0.000 1.215 43 D CA 0.180 54.266 54.000 0.143 0.000 0.947 43 D CB -0.502 40.414 40.800 0.194 0.000 1.048 43 D HN 0.141 nan 8.370 nan 0.000 0.512 44 H N 3.767 122.853 119.070 0.026 0.000 2.604 44 H HA -0.172 4.384 4.556 0.000 0.000 0.321 44 H C -0.636 174.710 175.328 0.030 0.000 1.132 44 H CA 0.228 56.268 56.048 -0.012 0.000 1.129 44 H CB -0.742 28.953 29.762 -0.112 0.000 1.526 44 H HN 0.412 nan 8.280 nan 0.000 0.415 45 I N 0.927 121.470 120.570 -0.046 0.000 2.395 45 I HA 0.247 4.418 4.170 0.000 0.000 0.289 45 I C 1.424 177.469 176.117 -0.121 0.000 1.023 45 I CA -0.108 61.121 61.300 -0.119 0.000 1.350 45 I CB 1.117 39.016 38.000 -0.168 0.000 1.409 45 I HN 0.378 nan 8.210 nan 0.000 0.507 46 A N 5.642 128.419 122.820 -0.071 0.000 2.520 46 A HA 0.464 4.784 4.320 0.000 0.000 0.245 46 A C 0.569 178.232 177.584 0.133 0.000 1.072 46 A CA 0.106 52.160 52.037 0.028 0.000 0.761 46 A CB -0.120 18.924 19.000 0.074 0.000 1.004 46 A HN 0.897 nan 8.150 nan 0.000 0.499 47 T N -0.316 114.334 114.554 0.160 0.000 2.841 47 T HA 0.639 4.989 4.350 0.000 0.000 0.296 47 T C -2.502 172.260 174.700 0.103 0.000 1.166 47 T CA -1.455 60.818 62.100 0.287 0.000 1.007 47 T CB 1.454 70.545 68.868 0.371 0.000 1.253 47 T HN 0.148 nan 8.240 nan 0.000 0.511 48 P HA -0.042 nan 4.420 nan 0.000 0.218 48 P C 1.335 178.536 177.300 -0.166 0.000 1.146 48 P CA 1.130 64.159 63.100 -0.118 0.000 0.813 48 P CB 0.005 31.589 31.700 -0.194 0.000 0.778 49 M N -1.650 117.854 119.600 -0.159 0.000 2.492 49 M HA 0.065 4.545 4.480 0.000 0.000 0.255 49 M C 1.804 178.125 176.300 0.034 0.000 1.139 49 M CA 1.014 56.264 55.300 -0.084 0.000 1.096 49 M CB -1.242 31.172 32.600 -0.310 0.000 1.360 49 M HN -0.018 nan 8.290 nan 0.000 0.480 50 S N 1.150 116.849 115.700 -0.002 0.000 2.547 50 S HA -0.127 4.343 4.470 0.000 0.000 0.235 50 S C 1.503 175.979 174.600 -0.207 0.000 0.980 50 S CA 0.712 58.912 58.200 0.001 0.000 0.941 50 S CB -0.546 62.670 63.200 0.027 0.000 0.763 50 S HN 0.630 nan 8.310 nan 0.000 0.532 51 K N -0.709 119.354 120.400 -0.562 0.000 2.486 51 K HA 0.075 4.395 4.320 0.000 0.000 0.194 51 K C -0.602 175.648 176.600 -0.583 0.000 1.033 51 K CA 0.207 55.850 56.287 -1.073 0.000 1.004 51 K CB -0.299 31.608 32.500 -0.989 0.000 0.798 51 K HN 0.398 nan 8.250 nan 0.000 0.495 52 Y N 1.976 122.210 120.300 -0.110 0.000 2.331 52 Y HA 0.250 4.800 4.550 0.000 0.000 0.338 52 Y C 1.296 177.196 175.900 -0.000 0.000 0.992 52 Y CA -1.842 56.262 58.100 0.008 0.000 1.121 52 Y CB 1.601 40.171 38.460 0.183 0.000 1.184 52 Y HN -0.023 nan 8.280 nan 0.000 0.469 53 R N 0.173 120.752 120.500 0.132 0.000 2.148 53 R HA -0.126 4.214 4.340 0.000 0.000 0.227 53 R C 0.064 176.332 176.300 -0.054 0.000 1.103 53 R CA 1.954 58.084 56.100 0.049 0.000 0.983 53 R CB -0.006 30.326 30.300 0.054 0.000 0.874 53 R HN 0.518 nan 8.270 nan 0.000 0.451 54 D N 0.186 120.447 120.400 -0.231 0.000 2.264 54 D HA -0.125 4.515 4.640 0.000 0.000 0.208 54 D C 0.428 176.416 176.300 -0.521 0.000 0.966 54 D CA 1.173 54.857 54.000 -0.528 0.000 0.864 54 D CB 0.040 40.254 40.800 -0.976 0.000 0.933 54 D HN 0.450 nan 8.370 nan 0.000 0.499 55 Y N -0.189 120.176 120.300 0.110 0.000 2.682 55 Y HA 0.255 4.805 4.550 -0.000 0.000 0.251 55 Y C 1.746 177.711 175.900 0.108 0.000 1.172 55 Y CA -0.659 57.530 58.100 0.147 0.000 1.186 55 Y CB 0.134 38.739 38.460 0.243 0.000 1.216 55 Y HN -0.115 nan 8.280 nan 0.000 0.540 56 E N 0.546 120.810 120.200 0.108 0.000 2.076 56 E HA -0.207 4.143 4.350 0.000 0.000 0.190 56 E C 1.860 178.344 176.600 -0.193 0.000 0.979 56 E CA 1.013 57.393 56.400 -0.034 0.000 0.807 56 E CB 0.353 30.055 29.700 0.004 0.000 0.761 56 E HN 0.317 nan 8.360 nan 0.000 0.454 57 Q N 0.390 120.153 119.800 -0.063 0.000 2.096 57 Q HA 0.094 4.435 4.340 0.000 0.000 0.197 57 Q C 0.092 176.066 176.000 -0.043 0.000 0.964 57 Q CA 0.731 56.524 55.803 -0.018 0.000 0.838 57 Q CB 0.336 29.108 28.738 0.056 0.000 0.906 57 Q HN 0.014 nan 8.270 nan 0.000 0.444 58 S N -0.758 114.920 115.700 -0.037 0.000 2.502 58 S HA 0.422 4.893 4.470 0.000 0.000 0.304 58 S C 0.175 174.678 174.600 -0.161 0.000 1.097 58 S CA -0.699 57.447 58.200 -0.090 0.000 1.045 58 S CB 0.847 64.006 63.200 -0.070 0.000 1.019 58 S HN 0.317 nan 8.310 nan 0.000 0.481 59 R N 2.356 122.644 120.500 -0.352 0.000 2.090 59 R HA -0.038 4.302 4.340 0.000 0.000 0.228 59 R C 1.883 177.581 176.300 -1.003 0.000 1.110 59 R CA 1.007 56.588 56.100 -0.865 0.000 0.973 59 R CB -0.175 29.640 30.300 -0.808 0.000 0.869 59 R HN 0.680 nan 8.270 nan 0.000 0.440 60 Q N 0.536 120.031 119.800 -0.508 0.000 2.197 60 Q HA -0.183 4.157 4.340 0.000 0.000 0.207 60 Q C 2.253 178.111 176.000 -0.236 0.000 0.984 60 Q CA 2.224 57.831 55.803 -0.327 0.000 0.869 60 Q CB -0.060 28.569 28.738 -0.182 0.000 0.906 60 Q HN 0.372 nan 8.270 nan 0.000 0.426 61 S N 0.323 115.927 115.700 -0.160 0.000 2.382 61 S HA -0.166 4.304 4.470 0.000 0.000 0.228 61 S C 1.676 176.365 174.600 0.149 0.000 1.027 61 S CA 1.176 59.398 58.200 0.037 0.000 0.991 61 S CB -0.575 62.702 63.200 0.128 0.000 0.823 61 S HN 0.573 nan 8.310 nan 0.000 0.469 62 F N 1.281 121.287 119.950 0.093 0.000 2.710 62 F HA 0.565 5.092 4.527 0.000 0.000 0.298 62 F C 1.381 177.114 175.800 -0.112 0.000 1.137 62 F CA -0.406 57.516 58.000 -0.131 0.000 1.444 62 F CB -0.760 38.087 39.000 -0.256 0.000 1.111 62 F HN 0.393 nan 8.300 nan 0.000 0.580 63 G N 1.089 109.835 108.800 -0.090 0.000 2.148 63 G HA2 -0.202 3.758 3.960 0.000 0.000 0.120 63 G HA3 -0.202 3.758 3.960 0.000 0.000 0.120 63 G C 0.678 175.554 174.900 -0.040 0.000 1.034 63 G CA 0.047 45.140 45.100 -0.011 0.000 0.710 63 G HN 0.467 nan 8.290 nan 0.000 0.495 64 I N 0.940 121.338 120.570 -0.287 0.000 3.083 64 I HA -0.077 4.094 4.170 0.000 0.000 0.273 64 I C 1.720 177.822 176.117 -0.025 0.000 1.297 64 I CA 1.654 62.861 61.300 -0.155 0.000 1.452 64 I CB 0.054 37.768 38.000 -0.477 0.000 1.078 64 I HN 0.434 nan 8.210 nan 0.000 0.484 65 N N -0.204 118.471 118.700 -0.043 0.000 2.171 65 N HA -0.057 4.683 4.740 0.000 0.000 0.212 65 N C 1.258 176.783 175.510 0.025 0.000 1.184 65 N CA 0.632 53.687 53.050 0.009 0.000 0.888 65 N CB -0.532 37.944 38.487 -0.020 0.000 1.038 65 N HN 0.240 nan 8.380 nan 0.000 0.517 66 V N -1.371 118.553 119.914 0.017 0.000 2.970 66 V HA 0.068 4.188 4.120 0.000 0.000 0.260 66 V C 1.720 177.816 176.094 0.004 0.000 1.100 66 V CA 0.794 63.100 62.300 0.011 0.000 1.122 66 V CB -0.736 31.089 31.823 0.004 0.000 0.721 66 V HN 0.135 nan 8.190 nan 0.000 0.483 67 L N 1.013 122.248 121.223 0.019 0.000 2.145 67 L HA 0.564 4.904 4.340 0.000 0.000 0.201 67 L C 1.711 178.596 176.870 0.026 0.000 1.075 67 L CA 0.913 55.755 54.840 0.003 0.000 0.773 67 L CB -1.203 40.864 42.059 0.013 0.000 0.936 67 L HN 0.620 nan 8.230 nan 0.000 0.451 68 G N 0.029 108.874 108.800 0.075 0.000 2.693 68 G HA2 -0.239 3.721 3.960 0.000 0.000 0.226 68 G HA3 -0.239 3.721 3.960 0.000 0.000 0.226 68 G C -0.221 174.762 174.900 0.137 0.000 1.354 68 G CA -0.373 44.799 45.100 0.120 0.000 0.873 68 G HN 0.098 nan 8.290 nan 0.000 0.562 69 T N 0.676 115.333 114.554 0.171 0.000 2.869 69 T HA 0.462 4.812 4.350 0.000 0.000 0.295 69 T C 0.355 175.184 174.700 0.215 0.000 0.987 69 T CA 0.240 62.437 62.100 0.162 0.000 1.109 69 T CB 1.335 70.287 68.868 0.140 0.000 0.932 69 T HN 0.988 nan 8.240 nan 0.000 0.518 70 L N 4.790 126.118 121.223 0.175 0.000 2.289 70 L HA 0.632 4.972 4.340 0.000 0.000 0.285 70 L C -1.142 175.850 176.870 0.202 0.000 1.049 70 L CA -0.365 54.598 54.840 0.204 0.000 0.804 70 L CB 0.470 42.620 42.059 0.152 0.000 1.195 70 L HN 0.498 nan 8.230 nan 0.000 0.428 71 I N 5.462 126.205 120.570 0.289 0.000 2.433 71 I HA 0.526 4.696 4.170 0.000 0.000 0.292 71 I C -0.681 175.634 176.117 0.329 0.000 1.001 71 I CA -0.508 61.001 61.300 0.349 0.000 1.119 71 I CB 1.932 40.214 38.000 0.470 0.000 1.289 71 I HN 0.228 nan 8.210 nan 0.000 0.438 72 V N 5.283 125.364 119.914 0.279 0.000 2.483 72 V HA 0.460 4.580 4.120 0.000 0.000 0.297 72 V C -0.382 175.872 176.094 0.267 0.000 1.027 72 V CA -0.567 61.841 62.300 0.180 0.000 0.855 72 V CB 1.795 33.683 31.823 0.109 0.000 0.995 72 V HN 0.744 nan 8.190 nan 0.000 0.424 73 E N 3.123 123.448 120.200 0.208 0.000 2.222 73 E HA 0.723 5.073 4.350 0.000 0.000 0.267 73 E C -1.783 174.925 176.600 0.180 0.000 0.884 73 E CA -0.535 56.043 56.400 0.296 0.000 0.764 73 E CB 2.457 32.434 29.700 0.463 0.000 1.169 73 E HN 0.458 nan 8.360 nan 0.000 0.413 74 V N 3.564 123.598 119.914 0.201 0.000 2.487 74 V HA 0.327 4.447 4.120 0.000 0.000 0.298 74 V C -0.441 175.750 176.094 0.163 0.000 1.028 74 V CA -0.702 61.691 62.300 0.154 0.000 0.860 74 V CB 1.647 33.547 31.823 0.128 0.000 0.991 74 V HN 0.675 nan 8.190 nan 0.000 0.427 75 E N 3.171 123.464 120.200 0.155 0.000 2.165 75 E HA 0.695 5.045 4.350 0.000 0.000 0.266 75 E C -0.169 176.495 176.600 0.107 0.000 0.889 75 E CA -0.534 55.955 56.400 0.148 0.000 0.756 75 E CB 1.821 31.631 29.700 0.183 0.000 1.131 75 E HN 0.871 nan 8.360 nan 0.000 0.411 76 A N 3.401 126.274 122.820 0.088 0.000 2.327 76 A HA 0.065 4.385 4.320 0.000 0.000 0.255 76 A C 1.016 178.629 177.584 0.049 0.000 1.099 76 A CA 0.054 52.126 52.037 0.058 0.000 0.801 76 A CB 0.285 19.321 19.000 0.060 0.000 1.062 76 A HN 0.889 nan 8.150 nan 0.000 0.496 77 E N 0.524 120.739 120.200 0.025 0.000 2.285 77 E HA -0.180 4.170 4.350 0.000 0.000 0.194 77 E C 0.755 177.374 176.600 0.032 0.000 0.997 77 E CA 0.964 57.377 56.400 0.021 0.000 0.845 77 E CB -0.383 29.316 29.700 -0.002 0.000 0.782 77 E HN 0.731 nan 8.360 nan 0.000 0.491 78 N N 1.830 120.550 118.700 0.034 0.000 2.626 78 N HA -0.150 4.590 4.740 0.000 0.000 0.193 78 N C 0.252 175.788 175.510 0.043 0.000 1.213 78 N CA 0.738 53.809 53.050 0.035 0.000 0.914 78 N CB -0.257 38.249 38.487 0.032 0.000 0.994 78 N HN 0.288 nan 8.380 nan 0.000 0.447 79 R N -2.278 118.256 120.500 0.056 0.000 3.749 79 R HA -0.193 4.147 4.340 0.000 0.000 0.476 79 R C -0.353 175.990 176.300 0.072 0.000 0.814 79 R CA 1.178 57.318 56.100 0.067 0.000 1.494 79 R CB -1.710 28.623 30.300 0.055 0.000 2.164 79 R HN 0.451 nan 8.270 nan 0.000 0.473 80 Q N 1.361 121.201 119.800 0.067 0.000 2.349 80 Q HA 0.093 4.433 4.340 0.000 0.000 0.287 80 Q C 0.401 176.461 176.000 0.100 0.000 1.044 80 Q CA 1.241 57.089 55.803 0.075 0.000 0.918 80 Q CB 0.782 29.559 28.738 0.064 0.000 1.242 80 Q HN 0.269 nan 8.270 nan 0.000 0.405 81 T N -1.178 113.447 114.554 0.118 0.000 2.924 81 T HA 0.834 5.184 4.350 0.000 0.000 0.291 81 T C -0.119 174.701 174.700 0.200 0.000 1.045 81 T CA -0.685 61.511 62.100 0.159 0.000 1.015 81 T CB 2.015 70.983 68.868 0.167 0.000 1.103 81 T HN 0.606 nan 8.240 nan 0.000 0.496 82 G N 0.386 109.335 108.800 0.249 0.000 2.619 82 G HA2 0.768 4.728 3.960 0.000 0.000 0.296 82 G HA3 0.768 4.728 3.960 0.000 0.000 0.296 82 G C -1.480 173.682 174.900 0.438 0.000 1.334 82 G CA -1.216 44.084 45.100 0.332 0.000 0.934 82 G HN 1.063 nan 8.290 nan 0.000 0.476 83 F N -0.869 119.210 119.950 0.216 0.000 2.685 83 F HA 0.920 5.448 4.527 0.000 0.000 0.315 83 F C -0.402 175.517 175.800 0.199 0.000 1.126 83 F CA -1.006 57.116 58.000 0.203 0.000 0.950 83 F CB 1.563 40.689 39.000 0.210 0.000 1.360 83 F HN 1.014 nan 8.300 nan 0.000 0.469 84 A N 0.785 123.517 122.820 -0.147 0.000 2.588 84 A HA 0.812 5.132 4.320 0.000 0.000 0.290 84 A C -1.529 175.974 177.584 -0.134 0.000 1.136 84 A CA -0.260 51.521 52.037 -0.426 0.000 0.681 84 A CB 1.324 19.919 19.000 -0.674 0.000 1.282 84 A HN 2.050 nan 8.150 nan 0.000 0.421 85 V N -1.920 117.850 119.914 -0.240 0.000 2.864 85 V HA 0.993 5.113 4.120 0.000 0.000 0.314 85 V C -0.221 175.735 176.094 -0.230 0.000 1.073 85 V CA 0.330 62.542 62.300 -0.147 0.000 0.956 85 V CB 1.263 32.995 31.823 -0.151 0.000 1.023 85 V HN 1.888 nan 8.190 nan 0.000 0.435 86 S N 1.686 117.347 115.700 -0.065 0.000 2.873 86 S HA 0.670 5.140 4.470 0.000 0.000 0.303 86 S C -0.748 173.942 174.600 0.151 0.000 1.222 86 S CA 0.065 58.305 58.200 0.067 0.000 0.923 86 S CB 1.749 65.023 63.200 0.124 0.000 1.286 86 S HN 1.106 nan 8.310 nan 0.000 0.571 87 T N 1.585 116.287 114.554 0.246 0.000 2.977 87 T HA 0.764 5.114 4.350 0.000 0.000 0.346 87 T C 0.188 174.938 174.700 0.084 0.000 1.140 87 T CA 0.218 62.427 62.100 0.182 0.000 1.040 87 T CB 0.767 69.787 68.868 0.254 0.000 1.046 87 T HN 0.918 nan 8.240 nan 0.000 0.494 88 A N 1.723 124.590 122.820 0.078 0.000 1.784 88 A HA 0.715 5.035 4.320 0.000 0.000 0.185 88 A C 1.321 178.921 177.584 0.027 0.000 1.964 88 A CA 0.759 52.822 52.037 0.043 0.000 1.540 88 A CB -0.460 18.575 19.000 0.058 0.000 1.588 88 A HN 1.454 nan 8.150 nan 0.000 0.320 89 G N 0.406 109.248 108.800 0.069 0.000 2.556 89 G HA2 -0.409 3.551 3.960 0.000 0.000 0.283 89 G HA3 -0.409 3.551 3.960 0.000 0.000 0.283 89 G C 0.855 175.713 174.900 -0.070 0.000 1.177 89 G CA 1.294 46.409 45.100 0.026 0.000 0.978 89 G HN 0.896 nan 8.290 nan 0.000 0.554 90 E N -0.044 119.889 120.200 -0.444 0.000 2.077 90 E HA -0.033 4.317 4.350 0.000 0.000 0.193 90 E C 2.853 179.489 176.600 0.060 0.000 0.989 90 E CA 1.618 57.807 56.400 -0.352 0.000 0.800 90 E CB -0.194 29.107 29.700 -0.665 0.000 0.746 90 E HN 0.573 nan 8.360 nan 0.000 0.452 91 M N -0.192 119.403 119.600 -0.008 0.000 2.159 91 M HA -0.070 4.410 4.480 0.000 0.000 0.263 91 M C 2.351 178.696 176.300 0.074 0.000 1.063 91 M CA 1.472 56.786 55.300 0.022 0.000 1.110 91 M CB -0.249 32.324 32.600 -0.045 0.000 1.374 91 M HN 0.258 nan 8.290 nan 0.000 0.411 92 G N -0.604 108.241 108.800 0.074 0.000 2.422 92 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 92 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 92 G C 1.488 176.465 174.900 0.128 0.000 1.140 92 G CA 0.717 45.877 45.100 0.100 0.000 0.775 92 G HN 0.451 nan 8.290 nan 0.000 0.545 93 C N -0.312 119.093 119.300 0.174 0.000 2.429 93 C HA 0.023 4.483 4.460 0.000 0.000 0.277 93 C C 2.385 177.432 174.990 0.095 0.000 1.262 93 C CA 0.655 59.801 59.018 0.214 0.000 1.733 93 C CB -1.202 26.779 27.740 0.403 0.000 2.010 93 C HN 0.509 nan 8.230 nan 0.000 0.483 94 F N 1.427 121.241 119.950 -0.228 0.000 2.095 94 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 94 F C 2.140 177.778 175.800 -0.269 0.000 1.104 94 F CA 1.735 59.347 58.000 -0.647 0.000 1.232 94 F CB -0.242 38.373 39.000 -0.641 0.000 0.987 94 F HN 0.141 nan 8.300 nan 0.000 0.475 95 I N -0.511 120.217 120.570 0.263 0.000 2.179 95 I HA -0.301 3.869 4.170 0.000 0.000 0.242 95 I C 2.217 178.400 176.117 0.110 0.000 1.088 95 I CA 1.179 62.639 61.300 0.266 0.000 1.357 95 I CB -0.583 37.559 38.000 0.237 0.000 1.051 95 I HN -0.023 nan 8.210 nan 0.000 0.409 96 V N 0.373 120.315 119.914 0.046 0.000 2.469 96 V HA -0.250 3.870 4.120 0.000 0.000 0.251 96 V C 2.095 178.126 176.094 -0.104 0.000 1.064 96 V CA 1.852 64.148 62.300 -0.007 0.000 1.066 96 V CB -0.585 31.242 31.823 0.008 0.000 0.667 96 V HN 0.467 nan 8.190 nan 0.000 0.461 97 E N -0.941 119.164 120.200 -0.158 0.000 2.447 97 E HA 0.066 4.416 4.350 0.000 0.000 0.204 97 E C 1.373 177.771 176.600 -0.337 0.000 0.977 97 E CA -0.010 56.253 56.400 -0.228 0.000 0.950 97 E CB 0.310 29.995 29.700 -0.025 0.000 0.975 97 E HN 0.451 nan 8.360 nan 0.000 0.496 98 K N -0.378 119.763 120.400 -0.431 0.000 2.374 98 K HA 0.175 4.495 4.320 0.000 0.000 0.202 98 K C 0.727 177.215 176.600 -0.187 0.000 1.040 98 K CA 0.207 56.213 56.287 -0.468 0.000 1.085 98 K CB 1.037 32.888 32.500 -1.081 0.000 0.873 98 K HN 0.255 nan 8.250 nan 0.000 0.539 99 H N -0.993 117.968 119.070 -0.182 0.000 2.039 99 H HA 0.247 4.803 4.556 0.000 0.000 0.141 99 H C 1.361 176.654 175.328 -0.058 0.000 1.103 99 H CA -0.151 55.876 56.048 -0.036 0.000 1.115 99 H CB 0.451 30.306 29.762 0.155 0.000 0.802 99 H HN -0.130 nan 8.280 nan 0.000 0.282 100 L N 2.698 123.975 121.223 0.090 0.000 2.376 100 L HA -0.096 4.244 4.340 0.000 0.000 0.219 100 L C 1.960 178.829 176.870 -0.002 0.000 1.133 100 L CA 0.839 55.732 54.840 0.088 0.000 0.816 100 L CB -0.368 41.724 42.059 0.055 0.000 0.933 100 L HN 0.529 nan 8.230 nan 0.000 0.449 101 N N 1.652 120.257 118.700 -0.159 0.000 2.270 101 N HA -0.250 4.490 4.740 0.000 0.000 0.181 101 N C 1.838 177.206 175.510 -0.236 0.000 1.016 101 N CA 1.148 54.064 53.050 -0.225 0.000 0.870 101 N CB -0.461 37.728 38.487 -0.497 0.000 0.979 101 N HN 0.468 nan 8.380 nan 0.000 0.431 102 R N 0.296 120.575 120.500 -0.369 0.000 2.170 102 R HA -0.111 4.229 4.340 0.000 0.000 0.242 102 R C 0.924 176.919 176.300 -0.509 0.000 1.145 102 R CA 1.495 57.308 56.100 -0.478 0.000 0.984 102 R CB -0.667 29.275 30.300 -0.597 0.000 0.869 102 R HN 0.224 nan 8.270 nan 0.000 0.455 103 F N 0.123 120.061 119.950 -0.019 0.000 2.656 103 F HA 0.299 4.827 4.527 0.000 0.000 0.291 103 F C 1.839 177.619 175.800 -0.033 0.000 1.122 103 F CA -0.206 57.779 58.000 -0.025 0.000 1.427 103 F CB -0.033 38.948 39.000 -0.031 0.000 1.125 103 F HN -0.119 nan 8.300 nan 0.000 0.583 104 I N -0.329 120.296 120.570 0.092 0.000 2.429 104 I HA -0.055 4.115 4.170 0.000 0.000 0.247 104 I C 0.598 176.723 176.117 0.013 0.000 1.099 104 I CA 0.607 61.937 61.300 0.051 0.000 1.422 104 I CB -0.243 37.782 38.000 0.040 0.000 1.112 104 I HN -0.117 nan 8.210 nan 0.000 0.430 105 E N 1.037 121.229 120.200 -0.013 0.000 2.299 105 E HA 0.292 4.642 4.350 0.000 0.000 0.272 105 E C 0.744 177.325 176.600 -0.031 0.000 1.043 105 E CA 0.727 57.114 56.400 -0.022 0.000 0.895 105 E CB 0.455 30.145 29.700 -0.016 0.000 1.011 105 E HN 0.444 nan 8.360 nan 0.000 0.432 106 G N 3.356 112.135 108.800 -0.035 0.000 2.201 106 G HA2 -0.225 3.735 3.960 0.000 0.000 0.212 106 G HA3 -0.225 3.735 3.960 0.000 0.000 0.212 106 G C 0.248 175.133 174.900 -0.025 0.000 0.994 106 G CA -0.421 44.658 45.100 -0.035 0.000 0.644 106 G HN 0.395 nan 8.290 nan 0.000 0.508 107 K N -0.131 120.256 120.400 -0.021 0.000 2.117 107 K HA 0.501 4.821 4.320 0.000 0.000 0.240 107 K C 0.769 177.347 176.600 -0.038 0.000 1.031 107 K CA -0.068 56.203 56.287 -0.027 0.000 0.909 107 K CB 1.128 33.612 32.500 -0.025 0.000 1.097 107 K HN 0.266 nan 8.250 nan 0.000 0.492 108 C N 1.017 120.285 119.300 -0.053 0.000 2.657 108 C HA 0.017 4.477 4.460 0.000 0.000 0.404 108 C C 2.364 177.300 174.990 -0.091 0.000 1.291 108 C CA -0.443 58.539 59.018 -0.061 0.000 2.218 108 C CB -0.131 27.565 27.740 -0.073 0.000 2.687 108 C HN 0.655 nan 8.230 nan 0.000 0.634 109 V N 2.818 122.695 119.914 -0.061 0.000 2.720 109 V HA -0.057 4.063 4.120 0.000 0.000 0.256 109 V C 1.790 177.711 176.094 -0.287 0.000 1.082 109 V CA 2.356 64.620 62.300 -0.061 0.000 1.101 109 V CB -1.289 30.590 31.823 0.094 0.000 0.693 109 V HN 1.023 nan 8.190 nan 0.000 0.479 110 S N -1.249 114.199 115.700 -0.420 0.000 2.605 110 S HA 0.129 4.599 4.470 0.000 0.000 0.217 110 S C 0.645 174.890 174.600 -0.591 0.000 0.958 110 S CA 0.150 57.824 58.200 -0.876 0.000 0.919 110 S CB -0.325 62.457 63.200 -0.697 0.000 0.780 110 S HN 0.530 nan 8.310 nan 0.000 0.507 111 D N 1.536 121.712 120.400 -0.374 0.000 2.881 111 D HA 0.386 5.026 4.640 0.000 0.000 0.240 111 D C 0.930 177.084 176.300 -0.244 0.000 1.249 111 D CA -0.091 53.758 54.000 -0.252 0.000 0.839 111 D CB -0.090 40.622 40.800 -0.146 0.000 1.042 111 D HN 0.439 nan 8.370 nan 0.000 0.475 112 I N -0.056 120.288 120.570 -0.375 0.000 2.235 112 I HA -0.200 3.970 4.170 0.000 0.000 0.241 112 I C 2.161 178.176 176.117 -0.168 0.000 1.085 112 I CA 0.801 61.884 61.300 -0.362 0.000 1.378 112 I CB 0.085 37.635 38.000 -0.748 0.000 1.076 112 I HN -0.074 nan 8.210 nan 0.000 0.415 113 K N 0.528 120.840 120.400 -0.146 0.000 2.074 113 K HA -0.231 4.089 4.320 0.000 0.000 0.209 113 K C 2.062 178.675 176.600 0.022 0.000 1.048 113 K CA 1.456 57.738 56.287 -0.009 0.000 0.926 113 K CB -0.392 32.103 32.500 -0.010 0.000 0.713 113 K HN 0.142 nan 8.250 nan 0.000 0.444 114 L N 1.349 122.550 121.223 -0.036 0.000 2.046 114 L HA -0.116 4.224 4.340 0.000 0.000 0.208 114 L C 1.876 178.727 176.870 -0.032 0.000 1.077 114 L CA 1.592 56.412 54.840 -0.034 0.000 0.747 114 L CB -0.221 41.811 42.059 -0.045 0.000 0.896 114 L HN 0.149 nan 8.230 nan 0.000 0.432 115 I N -1.127 119.429 120.570 -0.023 0.000 2.315 115 I HA -0.289 3.881 4.170 0.000 0.000 0.248 115 I C 2.542 178.653 176.117 -0.010 0.000 1.117 115 I CA 1.243 62.540 61.300 -0.004 0.000 1.404 115 I CB -0.579 37.426 38.000 0.009 0.000 1.071 115 I HN 0.470 nan 8.210 nan 0.000 0.419 116 H N 0.772 119.797 119.070 -0.075 0.000 2.290 116 H HA -0.260 4.296 4.556 0.000 0.000 0.298 116 H C 1.798 177.069 175.328 -0.095 0.000 1.087 116 H CA 2.435 58.448 56.048 -0.059 0.000 1.291 116 H CB 0.055 29.811 29.762 -0.011 0.000 1.369 116 H HN 0.304 nan 8.280 nan 0.000 0.492 117 D N -0.228 120.120 120.400 -0.085 0.000 2.144 117 D HA -0.147 4.493 4.640 0.000 0.000 0.199 117 D C 2.372 178.526 176.300 -0.243 0.000 0.984 117 D CA 1.274 55.181 54.000 -0.155 0.000 0.834 117 D CB 0.089 40.847 40.800 -0.070 0.000 0.955 117 D HN 0.479 nan 8.370 nan 0.000 0.465 118 Q N -0.764 118.866 119.800 -0.283 0.000 2.079 118 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 118 Q C 2.323 177.856 176.000 -0.777 0.000 0.974 118 Q CA 0.951 56.441 55.803 -0.521 0.000 0.840 118 Q CB -0.071 28.353 28.738 -0.524 0.000 0.898 118 Q HN 0.444 nan 8.270 nan 0.000 0.430 119 M N 0.263 119.523 119.600 -0.567 0.000 2.117 119 M HA -0.171 4.309 4.480 0.000 0.000 0.262 119 M C 2.123 178.192 176.300 -0.386 0.000 1.065 119 M CA 1.348 56.375 55.300 -0.455 0.000 1.114 119 M CB -0.270 32.181 32.600 -0.248 0.000 1.361 119 M HN 0.220 nan 8.290 nan 0.000 0.408 120 L N -0.507 120.491 121.223 -0.374 0.000 2.017 120 L HA -0.111 4.229 4.340 0.000 0.000 0.208 120 L C 2.743 179.478 176.870 -0.227 0.000 1.073 120 L CA 1.421 56.080 54.840 -0.301 0.000 0.745 120 L CB -1.292 40.581 42.059 -0.310 0.000 0.894 120 L HN 0.394 nan 8.230 nan 0.000 0.432 121 G N -0.536 108.129 108.800 -0.225 0.000 2.418 121 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 121 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 121 G C 1.682 176.534 174.900 -0.081 0.000 1.158 121 G CA 0.833 45.848 45.100 -0.142 0.000 0.771 121 G HN 0.478 nan 8.290 nan 0.000 0.545 122 A N 0.303 123.035 122.820 -0.146 0.000 2.021 122 A HA 0.152 4.472 4.320 0.000 0.000 0.216 122 A C 2.407 180.139 177.584 0.246 0.000 1.163 122 A CA 2.101 54.189 52.037 0.084 0.000 0.676 122 A CB -0.384 18.651 19.000 0.058 0.000 0.818 122 A HN 0.471 nan 8.150 nan 0.000 0.453 123 T N -3.506 110.999 114.554 -0.081 0.000 3.069 123 T HA 0.185 4.535 4.350 0.000 0.000 0.252 123 T C 1.554 175.986 174.700 -0.447 0.000 1.053 123 T CA 0.602 62.447 62.100 -0.424 0.000 0.964 123 T CB -0.213 68.242 68.868 -0.688 0.000 1.005 123 T HN 0.310 nan 8.240 nan 0.000 0.532 124 M N 1.606 121.130 119.600 -0.128 0.000 2.202 124 M HA -0.105 4.375 4.480 0.000 0.000 0.262 124 M C 1.978 178.274 176.300 -0.006 0.000 1.063 124 M CA 1.759 57.014 55.300 -0.074 0.000 1.097 124 M CB -0.303 32.294 32.600 -0.006 0.000 1.382 124 M HN 0.600 nan 8.290 nan 0.000 0.413 125 Y N -0.641 119.663 120.300 0.007 0.000 2.571 125 Y HA -0.138 4.412 4.550 -0.000 0.000 0.294 125 Y C 1.190 177.180 175.900 0.149 0.000 1.141 125 Y CA 0.886 59.032 58.100 0.078 0.000 1.308 125 Y CB -0.888 37.642 38.460 0.118 0.000 1.002 125 Y HN 0.498 nan 8.280 nan 0.000 0.551 126 Y N -1.427 118.564 120.300 -0.514 0.000 2.666 126 Y HA 0.368 4.918 4.550 0.000 0.000 0.260 126 Y C 1.647 177.410 175.900 -0.229 0.000 1.089 126 Y CA -0.233 57.618 58.100 -0.416 0.000 1.246 126 Y CB -0.539 37.553 38.460 -0.614 0.000 1.353 126 Y HN 0.070 nan 8.280 nan 0.000 0.558 127 S N 0.318 115.736 115.700 -0.470 0.000 2.436 127 S HA 0.127 4.597 4.470 0.000 0.000 0.228 127 S C 1.599 176.109 174.600 -0.149 0.000 1.014 127 S CA 0.356 58.357 58.200 -0.332 0.000 0.950 127 S CB -1.121 61.880 63.200 -0.333 0.000 0.784 127 S HN 0.700 nan 8.310 nan 0.000 0.504 128 G N 1.177 109.912 108.800 -0.108 0.000 2.930 128 G HA2 0.100 4.060 3.960 0.000 0.000 0.322 128 G HA3 0.100 4.060 3.960 0.000 0.000 0.322 128 G C 0.625 175.495 174.900 -0.050 0.000 0.250 128 G CA 0.476 45.538 45.100 -0.064 0.000 1.215 128 G HN 1.055 nan 8.290 nan 0.000 0.231 129 S N -0.466 115.212 115.700 -0.036 0.000 2.929 129 S HA -0.127 4.343 4.470 0.000 0.000 0.271 129 S C 1.486 176.096 174.600 0.016 0.000 1.295 129 S CA 1.716 59.919 58.200 0.005 0.000 1.277 129 S CB -1.535 61.677 63.200 0.019 0.000 1.557 129 S HN 2.732 nan 8.310 nan 0.000 0.666 130 G N -0.948 107.847 108.800 -0.008 0.000 2.356 130 G HA2 0.585 4.545 3.960 0.000 0.000 0.288 130 G HA3 0.585 4.545 3.960 0.000 0.000 0.288 130 G C 0.204 175.090 174.900 -0.023 0.000 1.302 130 G CA 0.783 45.892 45.100 0.016 0.000 0.887 130 G HN 1.852 nan 8.290 nan 0.000 0.521 131 G N -1.143 107.648 108.800 -0.016 0.000 2.498 131 G HA2 0.114 4.074 3.960 0.000 0.000 0.245 131 G HA3 0.114 4.074 3.960 0.000 0.000 0.245 131 G C 1.235 176.095 174.900 -0.066 0.000 1.204 131 G CA 0.776 45.831 45.100 -0.076 0.000 0.933 131 G HN 2.188 nan 8.290 nan 0.000 0.574 132 L N 0.761 121.942 121.223 -0.071 0.000 1.997 132 L HA -0.098 4.242 4.340 0.000 0.000 0.216 132 L C 3.179 180.043 176.870 -0.009 0.000 1.074 132 L CA 3.397 58.211 54.840 -0.043 0.000 0.763 132 L CB -0.868 41.170 42.059 -0.036 0.000 0.890 132 L HN 0.861 nan 8.230 nan 0.000 0.434 133 V N -0.951 118.953 119.914 -0.017 0.000 2.343 133 V HA -0.307 3.813 4.120 0.000 0.000 0.247 133 V C 2.485 178.557 176.094 -0.036 0.000 1.051 133 V CA 2.076 64.356 62.300 -0.034 0.000 1.036 133 V CB -0.652 31.082 31.823 -0.149 0.000 0.654 133 V HN 0.533 nan 8.190 nan 0.000 0.451 134 M N 0.672 120.258 119.600 -0.022 0.000 2.254 134 M HA -0.049 4.432 4.480 0.000 0.000 0.265 134 M C 1.814 178.170 176.300 0.094 0.000 1.066 134 M CA 1.397 56.714 55.300 0.028 0.000 1.123 134 M CB -0.737 31.897 32.600 0.056 0.000 1.388 134 M HN 0.323 nan 8.290 nan 0.000 0.425 135 N N -0.548 118.208 118.700 0.094 0.000 2.043 135 N HA -0.138 4.602 4.740 0.000 0.000 0.193 135 N C 1.575 177.158 175.510 0.122 0.000 1.037 135 N CA 2.164 55.306 53.050 0.153 0.000 0.851 135 N CB -1.041 37.495 38.487 0.082 0.000 1.027 135 N HN 0.375 nan 8.380 nan 0.000 0.422 136 T N 1.624 116.225 114.554 0.078 0.000 2.684 136 T HA -0.060 4.290 4.350 0.000 0.000 0.267 136 T C 2.103 176.839 174.700 0.060 0.000 1.036 136 T CA 0.923 63.064 62.100 0.068 0.000 1.148 136 T CB -0.357 68.548 68.868 0.062 0.000 0.863 136 T HN 0.175 nan 8.240 nan 0.000 0.436 137 I N 1.299 121.896 120.570 0.045 0.000 2.208 137 I HA -0.198 3.972 4.170 0.000 0.000 0.245 137 I C 2.667 178.851 176.117 0.112 0.000 1.097 137 I CA 1.124 62.453 61.300 0.048 0.000 1.363 137 I CB -0.343 37.651 38.000 -0.009 0.000 1.051 137 I HN 0.192 nan 8.210 nan 0.000 0.413 138 S N -0.436 115.338 115.700 0.124 0.000 2.382 138 S HA -0.218 4.252 4.470 0.000 0.000 0.228 138 S C 2.143 176.771 174.600 0.047 0.000 1.027 138 S CA 1.247 59.520 58.200 0.122 0.000 0.991 138 S CB -0.692 62.592 63.200 0.141 0.000 0.823 138 S HN 0.563 nan 8.310 nan 0.000 0.469 139 C N 1.626 120.945 119.300 0.031 0.000 2.442 139 C HA -0.051 4.409 4.460 0.000 0.000 0.279 139 C C 2.664 177.659 174.990 0.008 0.000 1.237 139 C CA 0.878 59.879 59.018 -0.028 0.000 1.722 139 C CB -1.333 26.415 27.740 0.013 0.000 2.056 139 C HN 0.426 nan 8.230 nan 0.000 0.469 140 V N 0.957 120.904 119.914 0.054 0.000 2.250 140 V HA -0.313 3.808 4.120 0.000 0.000 0.250 140 V C 2.112 178.263 176.094 0.096 0.000 1.060 140 V CA 2.824 65.168 62.300 0.073 0.000 1.030 140 V CB -1.037 30.829 31.823 0.071 0.000 0.643 140 V HN 0.664 nan 8.190 nan 0.000 0.445 141 D N -0.501 119.975 120.400 0.126 0.000 2.123 141 D HA -0.174 4.466 4.640 0.000 0.000 0.196 141 D C 1.977 178.440 176.300 0.271 0.000 0.992 141 D CA 1.438 55.546 54.000 0.180 0.000 0.833 141 D CB -0.099 40.822 40.800 0.201 0.000 0.954 141 D HN 0.429 nan 8.370 nan 0.000 0.455 142 L N -0.082 121.238 121.223 0.162 0.000 2.095 142 L HA 0.067 4.407 4.340 0.000 0.000 0.204 142 L C 2.649 179.669 176.870 0.249 0.000 1.080 142 L CA 0.782 55.731 54.840 0.182 0.000 0.759 142 L CB -0.544 41.300 42.059 -0.358 0.000 0.914 142 L HN 0.051 nan 8.230 nan 0.000 0.439 143 A N 0.491 123.370 122.820 0.098 0.000 1.940 143 A HA -0.256 4.064 4.320 0.000 0.000 0.221 143 A C 2.263 179.964 177.584 0.195 0.000 1.190 143 A CA 1.990 54.117 52.037 0.151 0.000 0.647 143 A CB -0.904 18.175 19.000 0.132 0.000 0.821 143 A HN 0.392 nan 8.150 nan 0.000 0.457 144 L N -3.368 117.950 121.223 0.158 0.000 2.109 144 L HA -0.158 4.182 4.340 0.000 0.000 0.207 144 L C 2.534 179.453 176.870 0.082 0.000 1.086 144 L CA 1.100 55.978 54.840 0.064 0.000 0.760 144 L CB -0.385 41.638 42.059 -0.060 0.000 0.910 144 L HN 0.616 nan 8.230 nan 0.000 0.437 145 W N 0.315 121.698 121.300 0.138 0.000 2.436 145 W HA -0.160 4.501 4.660 0.000 0.000 0.284 145 W C 2.313 178.815 176.519 -0.029 0.000 1.225 145 W CA 0.871 58.275 57.345 0.098 0.000 1.271 145 W CB -0.045 29.478 29.460 0.105 0.000 1.114 145 W HN 0.183 nan 8.180 nan 0.000 0.559 146 D N 0.092 120.675 120.400 0.304 0.000 2.077 146 D HA -0.200 4.440 4.640 0.000 0.000 0.196 146 D C 2.095 178.484 176.300 0.149 0.000 0.986 146 D CA 1.366 55.478 54.000 0.186 0.000 0.829 146 D CB -0.568 40.440 40.800 0.347 0.000 0.983 146 D HN -0.073 nan 8.370 nan 0.000 0.453 147 L N 0.015 121.351 121.223 0.188 0.000 1.991 147 L HA -0.207 4.133 4.340 0.000 0.000 0.221 147 L C 2.207 179.165 176.870 0.147 0.000 1.079 147 L CA 1.886 56.822 54.840 0.159 0.000 0.778 147 L CB -1.264 40.886 42.059 0.152 0.000 0.893 147 L HN 0.170 nan 8.230 nan 0.000 0.437 148 F N 0.309 120.249 119.950 -0.016 0.000 2.161 148 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 148 F C 2.147 177.931 175.800 -0.026 0.000 1.089 148 F CA 1.601 59.569 58.000 -0.054 0.000 1.282 148 F CB -1.022 37.886 39.000 -0.154 0.000 1.010 148 F HN 0.151 nan 8.300 nan 0.000 0.485 149 G N -0.330 108.386 108.800 -0.140 0.000 2.421 149 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 149 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 149 G C 1.754 176.542 174.900 -0.187 0.000 1.143 149 G CA 0.505 45.448 45.100 -0.262 0.000 0.784 149 G HN 0.331 nan 8.290 nan 0.000 0.541 150 K N -0.007 120.344 120.400 -0.081 0.000 2.031 150 K HA 0.047 4.367 4.320 0.000 0.000 0.205 150 K C 2.538 179.111 176.600 -0.045 0.000 1.049 150 K CA 0.804 57.072 56.287 -0.030 0.000 0.939 150 K CB -0.320 32.207 32.500 0.045 0.000 0.717 150 K HN 0.131 nan 8.250 nan 0.000 0.438 151 V N 1.029 120.919 119.914 -0.040 0.000 2.392 151 V HA -0.224 3.896 4.120 0.000 0.000 0.249 151 V C 2.104 178.142 176.094 -0.093 0.000 1.059 151 V CA 1.577 63.858 62.300 -0.031 0.000 1.051 151 V CB -0.216 31.626 31.823 0.031 0.000 0.658 151 V HN 0.122 nan 8.190 nan 0.000 0.455 152 V N -0.360 119.425 119.914 -0.214 0.000 2.788 152 V HA 0.227 4.347 4.120 0.000 0.000 0.251 152 V C 1.626 177.624 176.094 -0.160 0.000 1.068 152 V CA 1.214 63.369 62.300 -0.243 0.000 1.090 152 V CB -0.395 31.137 31.823 -0.486 0.000 0.710 152 V HN 0.782 nan 8.190 nan 0.000 0.467 153 G N 0.747 109.464 108.800 -0.139 0.000 2.248 153 G HA2 -0.215 3.745 3.960 0.000 0.000 0.263 153 G HA3 -0.215 3.745 3.960 0.000 0.000 0.263 153 G C -0.386 174.447 174.900 -0.112 0.000 1.082 153 G CA 0.304 45.347 45.100 -0.095 0.000 0.863 153 G HN 0.394 nan 8.290 nan 0.000 0.495 154 L N 0.038 121.167 121.223 -0.156 0.000 2.434 154 L HA 0.538 4.879 4.340 0.000 0.000 0.260 154 L C -2.140 174.620 176.870 -0.184 0.000 0.983 154 L CA -2.570 52.168 54.840 -0.170 0.000 0.820 154 L CB 3.106 45.044 42.059 -0.201 0.000 1.361 154 L HN -0.068 nan 8.230 nan 0.000 0.410 155 P HA 0.022 nan 4.420 nan 0.000 0.268 155 P C 1.035 178.185 177.300 -0.250 0.000 1.204 155 P CA -0.096 62.902 63.100 -0.169 0.000 0.768 155 P CB 1.161 32.843 31.700 -0.031 0.000 0.842 156 V N 3.346 123.013 119.914 -0.411 0.000 2.280 156 V HA -0.322 3.798 4.120 0.000 0.000 0.258 156 V C 2.324 178.356 176.094 -0.103 0.000 1.081 156 V CA 2.790 64.867 62.300 -0.372 0.000 1.070 156 V CB -1.924 29.394 31.823 -0.843 0.000 0.666 156 V HN 0.674 nan 8.190 nan 0.000 0.450 157 Y N 0.940 121.292 120.300 0.086 0.000 2.315 157 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 157 Y C 2.236 178.143 175.900 0.013 0.000 1.154 157 Y CA 1.824 59.967 58.100 0.071 0.000 1.229 157 Y CB -0.530 37.992 38.460 0.103 0.000 0.980 157 Y HN 0.177 nan 8.280 nan 0.000 0.540 158 K N 0.398 120.531 120.400 -0.446 0.000 2.166 158 K HA 0.098 4.418 4.320 0.000 0.000 0.201 158 K C 2.009 178.533 176.600 -0.127 0.000 1.052 158 K CA 0.910 56.985 56.287 -0.354 0.000 0.969 158 K CB -0.097 32.135 32.500 -0.447 0.000 0.761 158 K HN 0.330 nan 8.250 nan 0.000 0.459 159 L N 1.003 122.173 121.223 -0.089 0.000 2.042 159 L HA -0.213 4.127 4.340 0.000 0.000 0.210 159 L C 2.027 178.947 176.870 0.084 0.000 1.076 159 L CA 1.294 56.155 54.840 0.036 0.000 0.749 159 L CB -0.456 41.689 42.059 0.144 0.000 0.893 159 L HN 0.200 nan 8.230 nan 0.000 0.432 160 L N -0.498 120.747 121.223 0.037 0.000 2.551 160 L HA 0.011 4.351 4.340 0.000 0.000 0.228 160 L C 1.324 178.233 176.870 0.066 0.000 1.153 160 L CA 0.712 55.579 54.840 0.045 0.000 0.851 160 L CB -0.479 41.570 42.059 -0.017 0.000 0.959 160 L HN 0.570 nan 8.230 nan 0.000 0.451 161 G N -0.726 108.106 108.800 0.052 0.000 2.143 161 G HA2 0.061 4.021 3.960 0.000 0.000 0.175 161 G HA3 0.061 4.021 3.960 0.000 0.000 0.175 161 G C 0.458 175.398 174.900 0.067 0.000 1.004 161 G CA -0.265 44.868 45.100 0.054 0.000 0.671 161 G HN 0.776 nan 8.290 nan 0.000 0.512 162 G N -1.067 107.789 108.800 0.094 0.000 2.690 162 G HA2 0.484 4.444 3.960 0.000 0.000 0.686 162 G HA3 0.484 4.444 3.960 0.000 0.000 0.686 162 G C 0.377 175.404 174.900 0.212 0.000 1.277 162 G CA 0.768 45.971 45.100 0.172 0.000 0.799 162 G HN 2.178 nan 8.290 nan 0.000 0.613 163 A N -0.396 122.584 122.820 0.266 0.000 2.483 163 A HA 0.633 4.953 4.320 0.000 0.000 0.238 163 A C 1.747 179.333 177.584 0.004 0.000 1.070 163 A CA 0.941 52.988 52.037 0.018 0.000 0.770 163 A CB 0.640 19.553 19.000 -0.144 0.000 1.008 163 A HN 2.332 nan 8.150 nan 0.000 0.497 164 V N -0.535 119.357 119.914 -0.036 0.000 3.578 164 V HA 0.319 4.439 4.120 0.000 0.000 0.290 164 V C 0.508 176.574 176.094 -0.045 0.000 1.376 164 V CA 0.502 62.791 62.300 -0.018 0.000 1.083 164 V CB -1.241 30.586 31.823 0.006 0.000 0.911 164 V HN 0.922 nan 8.190 nan 0.000 0.433 165 R N -1.083 119.360 120.500 -0.094 0.000 2.673 165 R HA 0.516 4.856 4.340 0.000 0.000 0.281 165 R C -0.666 175.516 176.300 -0.196 0.000 0.991 165 R CA -0.591 55.438 56.100 -0.119 0.000 0.896 165 R CB 1.576 31.808 30.300 -0.114 0.000 1.201 165 R HN -0.056 nan 8.270 nan 0.000 0.457 166 D N 1.281 121.557 120.400 -0.205 0.000 2.218 166 D HA -0.129 4.511 4.640 0.000 0.000 0.204 166 D C -0.191 175.763 176.300 -0.576 0.000 0.976 166 D CA 1.636 55.411 54.000 -0.375 0.000 0.853 166 D CB 0.385 41.027 40.800 -0.263 0.000 0.939 166 D HN 0.702 nan 8.370 nan 0.000 0.481 167 E N -0.377 119.622 120.200 -0.334 0.000 2.343 167 E HA 0.435 4.785 4.350 0.000 0.000 0.278 167 E C -0.819 175.665 176.600 -0.193 0.000 0.910 167 E CA -0.716 55.525 56.400 -0.264 0.000 0.757 167 E CB 1.645 31.264 29.700 -0.136 0.000 1.218 167 E HN -0.143 nan 8.360 nan 0.000 0.435 168 I N 2.376 122.823 120.570 -0.205 0.000 2.396 168 I HA 0.061 4.231 4.170 0.000 0.000 0.289 168 I C 0.284 176.272 176.117 -0.215 0.000 1.056 168 I CA -0.290 60.840 61.300 -0.283 0.000 1.365 168 I CB 0.578 38.302 38.000 -0.461 0.000 1.407 168 I HN 0.397 nan 8.210 nan 0.000 0.509 169 Q N 5.576 125.260 119.800 -0.192 0.000 2.261 169 Q HA 0.485 4.825 4.340 0.000 0.000 0.252 169 Q C -1.239 174.679 176.000 -0.136 0.000 0.915 169 Q CA -0.154 55.614 55.803 -0.058 0.000 0.915 169 Q CB 1.536 30.282 28.738 0.013 0.000 1.204 169 Q HN 0.438 nan 8.270 nan 0.000 0.421 170 F N 1.407 121.411 119.950 0.090 0.000 2.546 170 F HA 0.379 4.906 4.527 0.000 0.000 0.320 170 F C -0.335 175.688 175.800 0.372 0.000 1.076 170 F CA -1.102 57.035 58.000 0.228 0.000 0.928 170 F CB 1.124 40.281 39.000 0.263 0.000 1.189 170 F HN 0.474 nan 8.300 nan 0.000 0.465 171 Y N 0.941 121.534 120.300 0.489 0.000 2.568 171 Y HA 0.910 5.460 4.550 0.000 0.000 0.327 171 Y C -0.919 175.089 175.900 0.179 0.000 1.163 171 Y CA -1.756 56.508 58.100 0.272 0.000 1.219 171 Y CB 0.922 39.437 38.460 0.091 0.000 1.308 171 Y HN 0.657 nan 8.280 nan 0.000 0.503 172 A N 1.235 124.014 122.820 -0.068 0.000 2.355 172 A HA 0.688 5.008 4.320 0.000 0.000 0.317 172 A C -0.920 176.607 177.584 -0.095 0.000 1.094 172 A CA -0.775 51.010 52.037 -0.420 0.000 0.764 172 A CB 0.950 19.259 19.000 -1.152 0.000 1.230 172 A HN 0.790 nan 8.150 nan 0.000 0.448 173 T N 1.244 115.739 114.554 -0.099 0.000 2.771 173 T HA 0.756 5.106 4.350 0.000 0.000 0.281 173 T C 0.373 174.866 174.700 -0.344 0.000 0.982 173 T CA 0.594 62.673 62.100 -0.036 0.000 0.978 173 T CB 1.241 70.192 68.868 0.137 0.000 0.930 173 T HN 1.992 nan 8.240 nan 0.000 0.447 174 G N 1.267 109.684 108.800 -0.639 0.000 2.340 174 G HA2 0.372 4.332 3.960 0.000 0.000 0.282 174 G HA3 0.372 4.332 3.960 0.000 0.000 0.282 174 G C 0.354 174.755 174.900 -0.832 0.000 1.312 174 G CA -0.151 43.992 45.100 -1.595 0.000 0.942 174 G HN 0.731 nan 8.290 nan 0.000 0.495 175 A N -0.877 121.466 122.820 -0.796 0.000 2.208 175 A HA 0.402 4.722 4.320 0.000 0.000 0.209 175 A C 1.221 178.716 177.584 -0.149 0.000 1.161 175 A CA 1.116 53.007 52.037 -0.243 0.000 0.782 175 A CB -0.099 18.893 19.000 -0.013 0.000 0.816 175 A HN 0.380 nan 8.150 nan 0.000 0.477 176 R N -0.631 119.746 120.500 -0.204 0.000 2.681 176 R HA 0.240 4.580 4.340 0.000 0.000 0.277 176 R C -2.537 173.714 176.300 -0.082 0.000 1.563 176 R CA -1.898 54.133 56.100 -0.115 0.000 1.673 176 R CB 0.123 30.361 30.300 -0.104 0.000 1.258 176 R HN 0.157 nan 8.270 nan 0.000 0.650 177 P HA -0.199 nan 4.420 nan 0.000 0.216 177 P C 0.790 178.050 177.300 -0.068 0.000 1.153 177 P CA 1.429 64.587 63.100 0.096 0.000 0.858 177 P CB 0.305 32.132 31.700 0.210 0.000 0.789 178 D N -0.020 120.307 120.400 -0.121 0.000 2.116 178 D HA -0.199 4.441 4.640 0.000 0.000 0.193 178 D C 1.944 178.141 176.300 -0.171 0.000 0.998 178 D CA 1.401 55.286 54.000 -0.193 0.000 0.836 178 D CB -1.431 39.295 40.800 -0.123 0.000 0.951 178 D HN 0.191 nan 8.370 nan 0.000 0.449 179 L N 0.177 121.342 121.223 -0.098 0.000 2.027 179 L HA -0.042 4.298 4.340 0.000 0.000 0.206 179 L C 2.782 179.645 176.870 -0.012 0.000 1.074 179 L CA 1.208 56.014 54.840 -0.056 0.000 0.745 179 L CB -0.661 41.376 42.059 -0.036 0.000 0.898 179 L HN 0.120 nan 8.230 nan 0.000 0.433 180 A N -0.063 122.766 122.820 0.015 0.000 1.978 180 A HA -0.248 4.072 4.320 0.000 0.000 0.220 180 A C 2.410 180.152 177.584 0.263 0.000 1.170 180 A CA 1.761 53.903 52.037 0.176 0.000 0.636 180 A CB -0.476 18.543 19.000 0.030 0.000 0.810 180 A HN 0.307 nan 8.150 nan 0.000 0.448 181 K N -0.199 120.136 120.400 -0.109 0.000 2.147 181 K HA -0.174 4.146 4.320 0.000 0.000 0.205 181 K C 1.738 178.262 176.600 -0.127 0.000 1.049 181 K CA 1.682 57.759 56.287 -0.350 0.000 0.936 181 K CB -0.135 31.764 32.500 -1.003 0.000 0.722 181 K HN 0.663 nan 8.250 nan 0.000 0.446 182 E N -0.065 120.080 120.200 -0.091 0.000 2.158 182 E HA -0.070 4.280 4.350 0.000 0.000 0.191 182 E C 1.808 178.392 176.600 -0.027 0.000 0.982 182 E CA 0.896 57.259 56.400 -0.061 0.000 0.823 182 E CB 0.055 29.720 29.700 -0.058 0.000 0.766 182 E HN 0.351 nan 8.360 nan 0.000 0.468 183 M N -0.822 118.796 119.600 0.030 0.000 2.630 183 M HA 0.095 4.575 4.480 0.000 0.000 0.254 183 M C 1.313 177.539 176.300 -0.123 0.000 1.092 183 M CA 1.014 56.312 55.300 -0.005 0.000 1.087 183 M CB 0.471 33.131 32.600 0.101 0.000 1.453 183 M HN 0.287 nan 8.290 nan 0.000 0.509 184 G N 0.246 109.017 108.800 -0.047 0.000 2.179 184 G HA2 -0.220 3.741 3.960 0.000 0.000 0.220 184 G HA3 -0.220 3.741 3.960 0.000 0.000 0.220 184 G C 0.036 174.888 174.900 -0.080 0.000 0.990 184 G CA -0.702 44.340 45.100 -0.097 0.000 0.646 184 G HN 0.349 nan 8.290 nan 0.000 0.517 185 F N 1.036 121.018 119.950 0.053 0.000 2.646 185 F HA 0.249 4.776 4.527 0.000 0.000 0.363 185 F C 2.307 178.169 175.800 0.103 0.000 1.143 185 F CA 0.766 58.827 58.000 0.103 0.000 1.356 185 F CB 0.428 39.528 39.000 0.167 0.000 1.055 185 F HN 0.219 nan 8.300 nan 0.000 0.606 186 I N -0.581 120.046 120.570 0.095 0.000 3.251 186 I HA 0.395 4.565 4.170 0.000 0.000 0.277 186 I C 0.781 176.416 176.117 -0.804 0.000 1.268 186 I CA 0.650 61.735 61.300 -0.357 0.000 1.449 186 I CB -0.540 37.079 38.000 -0.635 0.000 1.083 186 I HN 0.508 nan 8.210 nan 0.000 0.464 187 G N -0.078 108.292 108.800 -0.717 0.000 2.451 187 G HA2 0.542 4.502 3.960 0.000 0.000 0.292 187 G HA3 0.542 4.502 3.960 0.000 0.000 0.292 187 G C -1.474 173.053 174.900 -0.623 0.000 1.427 187 G CA -0.209 44.155 45.100 -1.227 0.000 0.792 187 G HN 0.324 nan 8.290 nan 0.000 0.498 188 G N -0.532 107.976 108.800 -0.486 0.000 2.731 188 G HA2 0.616 4.576 3.960 0.000 0.000 0.298 188 G HA3 0.616 4.576 3.960 0.000 0.000 0.298 188 G C -1.335 173.507 174.900 -0.095 0.000 1.424 188 G CA -0.618 44.454 45.100 -0.046 0.000 1.029 188 G HN 0.611 nan 8.290 nan 0.000 0.518 189 K N 2.107 122.493 120.400 -0.023 0.000 2.358 189 K HA 0.676 4.996 4.320 0.000 0.000 0.260 189 K C -0.321 176.266 176.600 -0.021 0.000 0.956 189 K CA -0.639 55.614 56.287 -0.057 0.000 0.834 189 K CB 1.214 33.764 32.500 0.084 0.000 1.102 189 K HN 0.429 nan 8.250 nan 0.000 0.431 190 M N 5.498 125.088 119.600 -0.018 0.000 2.472 190 M HA 0.421 4.901 4.480 0.000 0.000 0.331 190 M C -2.147 174.191 176.300 0.063 0.000 1.170 190 M CA -2.287 53.014 55.300 0.002 0.000 1.009 190 M CB 1.781 34.402 32.600 0.034 0.000 1.672 190 M HN 0.493 nan 8.290 nan 0.000 0.453 191 P HA 0.071 nan 4.420 nan 0.000 0.272 191 P C -0.666 176.564 177.300 -0.116 0.000 1.223 191 P CA -0.233 62.890 63.100 0.038 0.000 0.784 191 P CB 0.167 31.896 31.700 0.049 0.000 0.923 192 T N -1.120 113.404 114.554 -0.050 0.000 2.904 192 T HA 0.234 4.584 4.350 0.000 0.000 0.290 192 T C 0.842 175.389 174.700 -0.254 0.000 1.018 192 T CA -0.256 61.832 62.100 -0.021 0.000 1.075 192 T CB 0.575 69.537 68.868 0.156 0.000 0.986 192 T HN 0.419 nan 8.240 nan 0.000 0.523 193 H N -0.297 118.781 119.070 0.013 0.000 3.017 193 H HA 0.212 4.768 4.556 0.000 0.000 0.255 193 H C -0.547 174.445 175.328 -0.561 0.000 0.990 193 H CA -0.177 55.693 56.048 -0.298 0.000 1.205 193 H CB 0.462 29.941 29.762 -0.472 0.000 1.460 193 H HN 0.620 nan 8.280 nan 0.000 0.478 194 W N 0.719 122.194 121.300 0.291 0.000 2.781 194 W HA 0.583 5.243 4.660 0.000 0.000 0.345 194 W C 0.494 177.034 176.519 0.036 0.000 1.085 194 W CA -0.848 56.598 57.345 0.168 0.000 1.198 194 W CB 1.290 30.847 29.460 0.161 0.000 1.423 194 W HN -0.029 nan 8.180 nan 0.000 0.532 195 G N 0.394 109.164 108.800 -0.051 0.000 3.108 195 G HA2 0.498 4.458 3.960 0.000 0.000 0.268 195 G HA3 0.498 4.458 3.960 0.000 0.000 0.268 195 G C -2.281 172.074 174.900 -0.909 0.000 1.361 195 G CA -1.455 43.394 45.100 -0.418 0.000 1.047 195 G HN 0.148 nan 8.290 nan 0.000 0.540 196 P HA -0.207 nan 4.420 nan 0.000 0.216 196 P C 1.531 178.710 177.300 -0.202 0.000 1.154 196 P CA 1.858 64.569 63.100 -0.649 0.000 0.865 196 P CB -0.109 31.427 31.700 -0.274 0.000 0.789 197 H N -1.858 117.132 119.070 -0.133 0.000 2.521 197 H HA 0.006 4.562 4.556 0.000 0.000 0.286 197 H C 0.647 175.999 175.328 0.040 0.000 1.034 197 H CA 0.996 57.024 56.048 -0.033 0.000 1.278 197 H CB -0.887 28.849 29.762 -0.043 0.000 1.386 197 H HN 0.184 nan 8.280 nan 0.000 0.567 198 D N 0.841 121.054 120.400 -0.311 0.000 2.339 198 D HA 0.138 4.778 4.640 0.000 0.000 0.217 198 D C 1.525 177.843 176.300 0.030 0.000 1.050 198 D CA 0.848 54.791 54.000 -0.096 0.000 0.856 198 D CB 0.534 41.314 40.800 -0.035 0.000 0.922 198 D HN 0.592 nan 8.370 nan 0.000 0.518 199 G N 2.009 110.879 108.800 0.116 0.000 2.582 199 G HA2 -0.351 3.609 3.960 0.000 0.000 0.288 199 G HA3 -0.351 3.609 3.960 0.000 0.000 0.288 199 G C 0.665 175.663 174.900 0.163 0.000 1.247 199 G CA 0.368 45.566 45.100 0.163 0.000 0.972 199 G HN 0.169 nan 8.290 nan 0.000 0.557 200 D N 0.646 121.081 120.400 0.059 0.000 2.144 200 D HA -0.009 4.632 4.640 0.000 0.000 0.199 200 D C 2.795 179.081 176.300 -0.023 0.000 0.984 200 D CA 1.791 55.795 54.000 0.007 0.000 0.834 200 D CB -0.440 40.355 40.800 -0.008 0.000 0.955 200 D HN 0.712 nan 8.370 nan 0.000 0.465 201 A N 1.527 124.316 122.820 -0.052 0.000 1.883 201 A HA -0.089 4.231 4.320 0.000 0.000 0.217 201 A C 2.459 179.915 177.584 -0.214 0.000 1.186 201 A CA 2.139 54.092 52.037 -0.140 0.000 0.624 201 A CB -1.230 17.662 19.000 -0.180 0.000 0.822 201 A HN 0.301 nan 8.150 nan 0.000 0.444 202 G N -0.005 108.721 108.800 -0.124 0.000 2.469 202 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 202 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 202 G C 1.505 176.496 174.900 0.152 0.000 1.150 202 G CA 1.315 46.435 45.100 0.034 0.000 0.763 202 G HN 0.482 nan 8.290 nan 0.000 0.561 203 I N 0.156 120.774 120.570 0.079 0.000 2.133 203 I HA -0.100 4.070 4.170 0.000 0.000 0.238 203 I C 2.762 178.893 176.117 0.024 0.000 1.074 203 I CA 1.399 62.693 61.300 -0.011 0.000 1.342 203 I CB -0.313 37.594 38.000 -0.154 0.000 1.053 203 I HN 0.130 nan 8.210 nan 0.000 0.404 204 R N 1.487 121.983 120.500 -0.008 0.000 2.133 204 R HA -0.278 4.062 4.340 0.000 0.000 0.245 204 R C 2.242 178.540 176.300 -0.002 0.000 1.137 204 R CA 2.085 58.182 56.100 -0.006 0.000 0.947 204 R CB -0.245 30.031 30.300 -0.040 0.000 0.865 204 R HN 0.256 nan 8.270 nan 0.000 0.437 205 K N -0.236 120.131 120.400 -0.055 0.000 2.026 205 K HA -0.137 4.183 4.320 0.000 0.000 0.208 205 K C 1.878 178.577 176.600 0.165 0.000 1.048 205 K CA 1.763 58.035 56.287 -0.025 0.000 0.929 205 K CB -0.105 32.208 32.500 -0.312 0.000 0.713 205 K HN 0.328 nan 8.250 nan 0.000 0.439 206 D N 0.121 120.676 120.400 0.258 0.000 2.183 206 D HA -0.052 4.588 4.640 0.000 0.000 0.203 206 D C 1.770 178.171 176.300 0.169 0.000 0.969 206 D CA 0.864 55.041 54.000 0.296 0.000 0.842 206 D CB 0.069 41.081 40.800 0.352 0.000 0.957 206 D HN 0.173 nan 8.370 nan 0.000 0.484 207 A N 1.131 124.030 122.820 0.131 0.000 1.930 207 A HA -0.027 4.293 4.320 0.000 0.000 0.217 207 A C 2.297 179.878 177.584 -0.005 0.000 1.175 207 A CA 1.857 53.966 52.037 0.121 0.000 0.627 207 A CB -0.463 18.644 19.000 0.179 0.000 0.815 207 A HN 0.220 nan 8.150 nan 0.000 0.443 208 A N -0.486 122.331 122.820 -0.004 0.000 1.930 208 A HA -0.105 4.215 4.320 0.000 0.000 0.217 208 A C 2.229 179.756 177.584 -0.095 0.000 1.175 208 A CA 1.725 53.716 52.037 -0.077 0.000 0.627 208 A CB -0.529 18.454 19.000 -0.029 0.000 0.815 208 A HN 0.647 nan 8.150 nan 0.000 0.443 209 M N -0.286 119.309 119.600 -0.010 0.000 2.229 209 M HA -0.092 4.388 4.480 0.000 0.000 0.264 209 M C 1.600 177.876 176.300 -0.040 0.000 1.063 209 M CA 1.704 57.010 55.300 0.010 0.000 1.114 209 M CB -0.140 32.527 32.600 0.112 0.000 1.387 209 M HN 0.190 nan 8.290 nan 0.000 0.420 210 V N 0.831 120.700 119.914 -0.075 0.000 2.346 210 V HA -0.129 3.991 4.120 0.000 0.000 0.244 210 V C 2.762 178.672 176.094 -0.308 0.000 1.037 210 V CA 1.633 63.867 62.300 -0.111 0.000 1.029 210 V CB -1.254 30.561 31.823 -0.014 0.000 0.663 210 V HN 0.629 nan 8.190 nan 0.000 0.454 211 A N 0.339 122.753 122.820 -0.677 0.000 1.908 211 A HA -0.339 3.981 4.320 0.000 0.000 0.218 211 A C 2.009 179.351 177.584 -0.404 0.000 1.181 211 A CA 2.441 53.873 52.037 -1.008 0.000 0.627 211 A CB -0.736 17.543 19.000 -1.202 0.000 0.818 211 A HN 0.633 nan 8.150 nan 0.000 0.445 212 D N -1.043 119.207 120.400 -0.250 0.000 2.097 212 D HA -0.139 4.501 4.640 0.000 0.000 0.195 212 D C 1.895 178.139 176.300 -0.093 0.000 0.989 212 D CA 1.532 55.453 54.000 -0.132 0.000 0.827 212 D CB -0.142 40.605 40.800 -0.088 0.000 0.966 212 D HN 0.296 nan 8.370 nan 0.000 0.456 213 M N -0.217 119.335 119.600 -0.079 0.000 2.492 213 M HA 0.045 4.525 4.480 0.000 0.000 0.262 213 M C 2.030 178.327 176.300 -0.004 0.000 1.090 213 M CA 0.516 55.796 55.300 -0.032 0.000 1.110 213 M CB -0.387 32.215 32.600 0.003 0.000 1.407 213 M HN 0.017 nan 8.290 nan 0.000 0.470 214 R N 1.341 121.825 120.500 -0.027 0.000 2.073 214 R HA -0.083 4.257 4.340 0.000 0.000 0.229 214 R C 2.006 178.315 176.300 0.015 0.000 1.120 214 R CA 1.571 57.687 56.100 0.026 0.000 0.967 214 R CB -0.642 29.683 30.300 0.042 0.000 0.862 214 R HN 0.379 nan 8.270 nan 0.000 0.436 215 E N 0.960 121.145 120.200 -0.024 0.000 2.058 215 E HA -0.245 4.105 4.350 0.000 0.000 0.194 215 E C 1.481 178.067 176.600 -0.024 0.000 0.997 215 E CA 1.667 58.056 56.400 -0.018 0.000 0.801 215 E CB -0.004 29.674 29.700 -0.036 0.000 0.746 215 E HN 0.378 nan 8.360 nan 0.000 0.450 216 K N -0.345 120.031 120.400 -0.040 0.000 2.026 216 K HA -0.099 4.221 4.320 0.000 0.000 0.208 216 K C 2.375 178.928 176.600 -0.079 0.000 1.048 216 K CA 1.709 57.960 56.287 -0.059 0.000 0.929 216 K CB -0.126 32.331 32.500 -0.071 0.000 0.713 216 K HN 0.237 nan 8.250 nan 0.000 0.439 217 C N 0.098 119.356 119.300 -0.070 0.000 2.563 217 C HA 0.250 4.710 4.460 0.000 0.000 0.268 217 C C 1.179 176.156 174.990 -0.021 0.000 1.365 217 C CA 0.023 58.967 59.018 -0.124 0.000 1.754 217 C CB -0.957 26.711 27.740 -0.121 0.000 1.932 217 C HN 0.749 nan 8.230 nan 0.000 0.536 218 G N 1.738 110.553 108.800 0.026 0.000 2.782 218 G HA2 -0.162 3.798 3.960 0.000 0.000 0.228 218 G HA3 -0.162 3.798 3.960 0.000 0.000 0.228 218 G C -1.783 173.179 174.900 0.102 0.000 1.372 218 G CA 0.015 45.145 45.100 0.051 0.000 0.862 218 G HN 0.118 nan 8.290 nan 0.000 0.547 219 P HA 0.168 nan 4.420 nan 0.000 0.235 219 P C 0.596 177.974 177.300 0.130 0.000 1.177 219 P CA 1.352 64.514 63.100 0.104 0.000 0.785 219 P CB 0.306 32.052 31.700 0.077 0.000 0.885 220 D N -1.303 119.181 120.400 0.139 0.000 2.388 220 D HA 0.075 4.715 4.640 0.000 0.000 0.208 220 D C 0.222 176.620 176.300 0.162 0.000 1.035 220 D CA -0.069 54.017 54.000 0.143 0.000 0.875 220 D CB -0.305 40.551 40.800 0.093 0.000 0.984 220 D HN 0.098 nan 8.370 nan 0.000 0.508 221 F N 1.612 121.567 119.950 0.009 0.000 2.456 221 F HA 0.189 4.716 4.527 0.000 0.000 0.358 221 F C -0.155 175.696 175.800 0.085 0.000 1.095 221 F CA -0.969 57.006 58.000 -0.041 0.000 1.216 221 F CB 0.436 39.416 39.000 -0.035 0.000 1.125 221 F HN -0.190 nan 8.300 nan 0.000 0.549 222 W N 7.699 128.630 121.300 -0.614 0.000 2.218 222 W HA 0.425 5.085 4.660 0.000 0.000 0.326 222 W C -0.804 175.368 176.519 -0.579 0.000 1.276 222 W CA -1.064 55.961 57.345 -0.533 0.000 1.210 222 W CB 0.223 29.320 29.460 -0.604 0.000 1.143 222 W HN 0.328 nan 8.180 nan 0.000 0.563 223 L N 4.279 125.406 121.223 -0.160 0.000 2.386 223 L HA 0.520 4.860 4.340 0.000 0.000 0.271 223 L C -0.444 176.214 176.870 -0.353 0.000 0.993 223 L CA -1.004 53.720 54.840 -0.193 0.000 0.819 223 L CB 1.553 43.592 42.059 -0.035 0.000 1.294 223 L HN 0.231 nan 8.230 nan 0.000 0.414 224 M N 3.712 123.054 119.600 -0.430 0.000 2.593 224 M HA 0.603 5.083 4.480 0.000 0.000 0.290 224 M C -1.112 175.026 176.300 -0.270 0.000 1.244 224 M CA -0.093 54.842 55.300 -0.607 0.000 0.857 224 M CB 2.508 34.325 32.600 -1.305 0.000 1.738 224 M HN 0.283 nan 8.290 nan 0.000 0.461 225 L N 0.806 121.944 121.223 -0.141 0.000 2.365 225 L HA 0.616 4.956 4.340 0.000 0.000 0.273 225 L C -1.208 175.758 176.870 0.161 0.000 1.000 225 L CA -0.662 54.202 54.840 0.039 0.000 0.819 225 L CB 1.952 44.063 42.059 0.087 0.000 1.284 225 L HN 0.622 nan 8.230 nan 0.000 0.418 226 D N 1.542 122.063 120.400 0.201 0.000 2.492 226 D HA 0.284 4.924 4.640 0.000 0.000 0.248 226 D C -0.298 176.169 176.300 0.278 0.000 1.101 226 D CA -0.397 53.779 54.000 0.294 0.000 0.840 226 D CB 2.018 43.020 40.800 0.337 0.000 1.209 226 D HN 0.536 nan 8.370 nan 0.000 0.524 227 C N 2.950 122.434 119.300 0.306 0.000 3.183 227 C HA 0.175 4.635 4.460 0.000 0.000 0.285 227 C C 0.576 175.770 174.990 0.340 0.000 1.313 227 C CA -0.902 58.285 59.018 0.281 0.000 1.711 227 C CB -2.033 25.857 27.740 0.251 0.000 2.135 227 C HN 0.868 nan 8.230 nan 0.000 0.651 228 W N 2.238 123.637 121.300 0.166 0.000 7.770 228 W HA -0.306 4.354 4.660 -0.000 0.000 0.420 228 W C 0.914 177.484 176.519 0.083 0.000 1.677 228 W CA 1.122 58.559 57.345 0.154 0.000 1.245 228 W CB -1.256 28.281 29.460 0.129 0.000 2.908 228 W HN 0.612 nan 8.180 nan 0.000 1.678 229 M N -0.915 118.713 119.600 0.046 0.000 2.908 229 M HA -0.380 4.100 4.480 0.000 0.000 0.191 229 M C 1.459 177.735 176.300 -0.040 0.000 0.619 229 M CA 1.564 56.807 55.300 -0.094 0.000 0.709 229 M CB -2.125 30.252 32.600 -0.373 0.000 2.554 229 M HN 0.362 nan 8.290 nan 0.000 0.356 230 S N -1.755 113.983 115.700 0.064 0.000 2.528 230 S HA 0.164 4.634 4.470 0.000 0.000 0.219 230 S C 0.637 175.236 174.600 -0.003 0.000 0.985 230 S CA 0.079 58.312 58.200 0.055 0.000 0.914 230 S CB 0.296 63.573 63.200 0.128 0.000 0.776 230 S HN 0.685 nan 8.310 nan 0.000 0.526 231 Q N 1.092 120.897 119.800 0.009 0.000 2.286 231 Q HA 0.540 4.880 4.340 0.000 0.000 0.250 231 Q C -1.156 174.833 176.000 -0.019 0.000 1.021 231 Q CA -0.941 54.866 55.803 0.006 0.000 0.930 231 Q CB 0.821 29.654 28.738 0.158 0.000 1.266 231 Q HN 0.482 nan 8.270 nan 0.000 0.491 232 D N -1.826 118.587 120.400 0.022 0.000 2.621 232 D HA 0.240 4.880 4.640 0.000 0.000 0.255 232 D C 0.429 176.751 176.300 0.038 0.000 1.122 232 D CA -0.727 53.275 54.000 0.002 0.000 1.096 232 D CB 0.327 41.129 40.800 0.004 0.000 1.282 232 D HN 0.177 nan 8.370 nan 0.000 0.619 233 V N -0.002 119.913 119.914 0.002 0.000 2.307 233 V HA -0.192 3.928 4.120 0.000 0.000 0.245 233 V C 2.207 178.330 176.094 0.048 0.000 1.045 233 V CA 2.250 64.552 62.300 0.004 0.000 1.024 233 V CB -1.166 30.647 31.823 -0.016 0.000 0.651 233 V HN 0.677 nan 8.190 nan 0.000 0.449 234 N N -0.350 118.384 118.700 0.057 0.000 2.058 234 N HA -0.262 4.478 4.740 0.000 0.000 0.191 234 N C 1.882 177.447 175.510 0.092 0.000 1.037 234 N CA 2.011 55.097 53.050 0.061 0.000 0.848 234 N CB -0.444 38.076 38.487 0.054 0.000 1.021 234 N HN 0.521 nan 8.380 nan 0.000 0.422 235 Y N 0.508 120.821 120.300 0.021 0.000 2.165 235 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 235 Y C 2.260 178.195 175.900 0.058 0.000 1.155 235 Y CA 1.887 60.010 58.100 0.039 0.000 1.164 235 Y CB -0.587 37.898 38.460 0.042 0.000 0.978 235 Y HN 0.226 nan 8.280 nan 0.000 0.513 236 A N -1.433 121.507 122.820 0.200 0.000 2.015 236 A HA -0.144 4.176 4.320 0.000 0.000 0.219 236 A C 2.173 179.806 177.584 0.080 0.000 1.163 236 A CA 2.078 54.199 52.037 0.140 0.000 0.646 236 A CB -0.994 18.083 19.000 0.128 0.000 0.806 236 A HN 0.486 nan 8.150 nan 0.000 0.448 237 T N -0.403 114.195 114.554 0.073 0.000 2.937 237 T HA -0.022 4.328 4.350 0.000 0.000 0.260 237 T C 1.888 176.665 174.700 0.128 0.000 1.051 237 T CA 1.333 63.508 62.100 0.124 0.000 1.141 237 T CB -0.081 68.837 68.868 0.083 0.000 0.879 237 T HN 0.528 nan 8.240 nan 0.000 0.459 238 K N 0.813 121.208 120.400 -0.008 0.000 2.057 238 K HA -0.021 4.299 4.320 0.000 0.000 0.207 238 K C 2.114 178.680 176.600 -0.056 0.000 1.049 238 K CA 0.950 57.200 56.287 -0.063 0.000 0.931 238 K CB -0.310 32.101 32.500 -0.148 0.000 0.714 238 K HN 0.106 nan 8.250 nan 0.000 0.440 239 L N 0.965 122.109 121.223 -0.132 0.000 2.056 239 L HA -0.064 4.276 4.340 0.000 0.000 0.207 239 L C 2.195 179.079 176.870 0.024 0.000 1.078 239 L CA 1.616 56.405 54.840 -0.084 0.000 0.749 239 L CB -0.639 41.348 42.059 -0.119 0.000 0.901 239 L HN 0.127 nan 8.230 nan 0.000 0.433 240 A N -1.475 121.375 122.820 0.049 0.000 1.902 240 A HA -0.240 4.080 4.320 0.000 0.000 0.217 240 A C 2.234 179.794 177.584 -0.040 0.000 1.181 240 A CA 1.753 53.802 52.037 0.021 0.000 0.623 240 A CB -0.947 18.064 19.000 0.018 0.000 0.818 240 A HN 0.660 nan 8.150 nan 0.000 0.443 241 H N -0.762 118.296 119.070 -0.021 0.000 2.389 241 H HA -0.004 4.552 4.556 0.000 0.000 0.299 241 H C 2.568 177.865 175.328 -0.050 0.000 1.081 241 H CA 1.187 57.212 56.048 -0.038 0.000 1.345 241 H CB -0.181 29.558 29.762 -0.039 0.000 1.393 241 H HN 0.552 nan 8.280 nan 0.000 0.520 242 A N 0.532 123.397 122.820 0.076 0.000 1.940 242 A HA -0.164 4.156 4.320 0.000 0.000 0.219 242 A C 2.483 180.108 177.584 0.069 0.000 1.176 242 A CA 1.522 53.593 52.037 0.056 0.000 0.631 242 A CB -0.824 18.215 19.000 0.065 0.000 0.814 242 A HN 0.484 nan 8.150 nan 0.000 0.446 243 C N -1.070 118.282 119.300 0.085 0.000 2.697 243 C HA 0.459 4.919 4.460 0.000 0.000 0.267 243 C C 2.906 177.894 174.990 -0.004 0.000 1.278 243 C CA -0.270 58.858 59.018 0.184 0.000 1.708 243 C CB -1.283 26.561 27.740 0.172 0.000 1.860 243 C HN 0.699 nan 8.230 nan 0.000 0.589 244 A N 2.476 125.214 122.820 -0.137 0.000 1.898 244 A HA -0.046 4.274 4.320 0.000 0.000 0.216 244 A C 0.193 177.611 177.584 -0.276 0.000 1.181 244 A CA 1.493 53.422 52.037 -0.181 0.000 0.620 244 A CB -1.715 17.172 19.000 -0.187 0.000 0.819 244 A HN 0.414 nan 8.150 nan 0.000 0.442 245 P HA -0.156 nan 4.420 nan 0.000 0.218 245 P C 0.432 177.401 177.300 -0.551 0.000 1.146 245 P CA 1.029 63.758 63.100 -0.619 0.000 0.820 245 P CB -0.196 30.935 31.700 -0.948 0.000 0.778 246 F N -2.389 117.557 119.950 -0.007 0.000 2.732 246 F HA 0.254 4.781 4.527 0.000 0.000 0.303 246 F C 0.820 176.613 175.800 -0.012 0.000 1.110 246 F CA -0.685 57.313 58.000 -0.003 0.000 1.355 246 F CB -1.649 37.352 39.000 0.002 0.000 1.081 246 F HN -0.123 nan 8.300 nan 0.000 0.565 247 N N 1.240 119.964 118.700 0.040 0.000 2.725 247 N HA -0.257 4.483 4.740 0.000 0.000 0.251 247 N C -0.306 175.201 175.510 -0.005 0.000 1.031 247 N CA 0.034 53.087 53.050 0.005 0.000 0.720 247 N CB -1.328 37.167 38.487 0.013 0.000 0.930 247 N HN 0.311 nan 8.380 nan 0.000 0.543 248 L N 0.633 121.861 121.223 0.008 0.000 2.628 248 L HA -0.023 4.317 4.340 0.000 0.000 0.274 248 L C 1.700 178.502 176.870 -0.113 0.000 1.209 248 L CA 0.937 55.747 54.840 -0.049 0.000 0.930 248 L CB 0.338 42.392 42.059 -0.008 0.000 1.183 248 L HN 0.287 nan 8.230 nan 0.000 0.492 249 K N 4.185 124.447 120.400 -0.230 0.000 2.057 249 K HA -0.069 4.251 4.320 0.000 0.000 0.206 249 K C -0.382 176.196 176.600 -0.036 0.000 1.050 249 K CA 1.665 57.795 56.287 -0.262 0.000 0.935 249 K CB 0.157 32.324 32.500 -0.555 0.000 0.715 249 K HN 0.768 nan 8.250 nan 0.000 0.439 250 W N -1.014 120.206 121.300 -0.134 0.000 3.005 250 W HA 0.506 5.166 4.660 -0.000 0.000 0.343 250 W C -1.956 174.551 176.519 -0.019 0.000 1.243 250 W CA -1.272 56.027 57.345 -0.076 0.000 1.186 250 W CB 0.406 29.819 29.460 -0.078 0.000 1.453 250 W HN -0.205 nan 8.180 nan 0.000 0.575 251 I N 2.130 122.962 120.570 0.436 0.000 2.582 251 I HA 0.514 4.684 4.170 0.000 0.000 0.292 251 I C -1.189 175.184 176.117 0.426 0.000 1.066 251 I CA -0.831 60.676 61.300 0.344 0.000 1.053 251 I CB 1.956 40.076 38.000 0.201 0.000 1.241 251 I HN 0.710 nan 8.210 nan 0.000 0.421 252 E N 6.972 127.424 120.200 0.420 0.000 2.256 252 E HA 0.276 4.626 4.350 0.000 0.000 0.268 252 E C -0.730 176.068 176.600 0.331 0.000 0.877 252 E CA -0.415 56.217 56.400 0.386 0.000 0.757 252 E CB 1.462 31.476 29.700 0.523 0.000 1.183 252 E HN 0.669 nan 8.360 nan 0.000 0.418 253 E N 2.705 123.090 120.200 0.309 0.000 2.297 253 E HA -0.259 4.091 4.350 0.000 0.000 0.228 253 E C 0.235 177.013 176.600 0.296 0.000 1.213 253 E CA 0.448 57.046 56.400 0.329 0.000 0.712 253 E CB -1.504 28.355 29.700 0.266 0.000 1.202 253 E HN 0.704 nan 8.360 nan 0.000 0.376 254 C N -0.535 118.942 119.300 0.293 0.000 2.419 254 C HA -0.012 4.448 4.460 0.000 0.000 0.283 254 C C 1.270 176.267 174.990 0.011 0.000 1.373 254 C CA 0.497 59.603 59.018 0.147 0.000 1.781 254 C CB -0.589 27.217 27.740 0.110 0.000 1.886 254 C HN 0.270 nan 8.230 nan 0.000 0.520 255 L N -0.845 120.342 121.223 -0.060 0.000 2.371 255 L HA 0.435 4.775 4.340 0.000 0.000 0.262 255 L C -2.652 174.164 176.870 -0.090 0.000 1.006 255 L CA -2.077 52.633 54.840 -0.217 0.000 0.818 255 L CB 1.193 42.885 42.059 -0.611 0.000 1.354 255 L HN -0.361 nan 8.230 nan 0.000 0.415 256 P HA 0.013 nan 4.420 nan 0.000 0.264 256 P C -2.003 175.204 177.300 -0.155 0.000 1.183 256 P CA -0.794 62.191 63.100 -0.191 0.000 0.763 256 P CB 0.084 31.662 31.700 -0.204 0.000 0.807 257 P HA -0.178 nan 4.420 nan 0.000 0.219 257 P C 0.924 177.953 177.300 -0.452 0.000 1.146 257 P CA 1.516 64.391 63.100 -0.376 0.000 0.808 257 P CB 0.008 31.256 31.700 -0.754 0.000 0.779 258 Q N -0.288 119.285 119.800 -0.378 0.000 2.439 258 Q HA -0.094 4.246 4.340 0.000 0.000 0.211 258 Q C 1.256 177.026 176.000 -0.384 0.000 0.978 258 Q CA 0.950 56.532 55.803 -0.368 0.000 0.897 258 Q CB -0.708 27.926 28.738 -0.174 0.000 0.956 258 Q HN 0.489 nan 8.270 nan 0.000 0.483 259 Q N -0.344 119.281 119.800 -0.292 0.000 3.041 259 Q HA 0.086 4.426 4.340 0.000 0.000 0.372 259 Q C -0.104 175.889 176.000 -0.011 0.000 1.241 259 Q CA -0.302 55.416 55.803 -0.142 0.000 1.010 259 Q CB 0.195 28.829 28.738 -0.172 0.000 1.467 259 Q HN 0.414 nan 8.270 nan 0.000 0.462 260 Y N 0.473 120.872 120.300 0.166 0.000 2.151 260 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 260 Y C 1.743 177.718 175.900 0.125 0.000 1.166 260 Y CA 1.544 59.746 58.100 0.170 0.000 1.163 260 Y CB 0.021 38.530 38.460 0.082 0.000 0.974 260 Y HN 0.374 nan 8.280 nan 0.000 0.511 261 E N -0.816 119.516 120.200 0.220 0.000 2.152 261 E HA -0.055 4.295 4.350 0.000 0.000 0.192 261 E C 2.540 179.184 176.600 0.073 0.000 0.983 261 E CA 0.950 57.425 56.400 0.124 0.000 0.818 261 E CB -0.681 29.070 29.700 0.085 0.000 0.758 261 E HN 0.467 nan 8.360 nan 0.000 0.467 262 G N -0.124 108.688 108.800 0.019 0.000 2.418 262 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 262 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 262 G C 1.207 176.066 174.900 -0.068 0.000 1.158 262 G CA 0.654 45.711 45.100 -0.072 0.000 0.771 262 G HN 0.262 nan 8.290 nan 0.000 0.545 263 Y N 0.128 120.449 120.300 0.035 0.000 2.263 263 Y HA -0.007 4.543 4.550 0.000 0.000 0.292 263 Y C 3.010 178.935 175.900 0.040 0.000 1.130 263 Y CA 1.320 59.443 58.100 0.038 0.000 1.179 263 Y CB -0.053 38.429 38.460 0.037 0.000 0.998 263 Y HN 0.068 nan 8.280 nan 0.000 0.532 264 R N 0.702 121.322 120.500 0.200 0.000 2.094 264 R HA -0.280 4.060 4.340 0.000 0.000 0.239 264 R C 2.167 178.519 176.300 0.087 0.000 1.137 264 R CA 2.223 58.396 56.100 0.121 0.000 0.943 264 R CB -0.245 30.112 30.300 0.094 0.000 0.850 264 R HN 0.358 nan 8.270 nan 0.000 0.433 265 E N 0.215 120.456 120.200 0.068 0.000 2.072 265 E HA -0.193 4.157 4.350 0.000 0.000 0.191 265 E C 1.914 178.545 176.600 0.052 0.000 0.985 265 E CA 1.140 57.568 56.400 0.047 0.000 0.801 265 E CB -0.334 29.382 29.700 0.027 0.000 0.750 265 E HN 0.306 nan 8.360 nan 0.000 0.452 266 L N 1.125 122.379 121.223 0.053 0.000 2.012 266 L HA -0.171 4.169 4.340 0.000 0.000 0.210 266 L C 2.267 179.192 176.870 0.093 0.000 1.073 266 L CA 2.327 57.207 54.840 0.068 0.000 0.748 266 L CB -0.723 41.370 42.059 0.057 0.000 0.891 266 L HN 0.126 nan 8.230 nan 0.000 0.431 267 K N -0.296 120.168 120.400 0.106 0.000 2.097 267 K HA -0.161 4.159 4.320 0.000 0.000 0.206 267 K C 2.198 178.836 176.600 0.064 0.000 1.049 267 K CA 1.538 57.877 56.287 0.087 0.000 0.933 267 K CB -0.248 32.302 32.500 0.084 0.000 0.717 267 K HN 0.292 nan 8.250 nan 0.000 0.442 268 R N -0.079 120.458 120.500 0.061 0.000 2.127 268 R HA -0.058 4.282 4.340 0.000 0.000 0.238 268 R C 1.327 177.664 176.300 0.061 0.000 1.134 268 R CA 1.782 57.913 56.100 0.051 0.000 0.975 268 R CB -0.324 30.002 30.300 0.043 0.000 0.865 268 R HN 0.431 nan 8.270 nan 0.000 0.447 269 N N -0.213 118.535 118.700 0.079 0.000 2.280 269 N HA 0.115 4.855 4.740 0.000 0.000 0.192 269 N C -0.384 175.238 175.510 0.187 0.000 1.109 269 N CA -0.460 52.661 53.050 0.118 0.000 0.855 269 N CB 0.696 39.242 38.487 0.098 0.000 0.974 269 N HN 0.103 nan 8.380 nan 0.000 0.482 270 A N 2.065 124.945 122.820 0.100 0.000 2.407 270 A HA 0.323 4.643 4.320 0.000 0.000 0.248 270 A C -2.161 175.381 177.584 -0.070 0.000 1.082 270 A CA -1.001 51.050 52.037 0.023 0.000 0.785 270 A CB 0.004 19.017 19.000 0.020 0.000 1.020 270 A HN -0.019 nan 8.150 nan 0.000 0.489 271 P HA 0.240 nan 4.420 nan 0.000 0.267 271 P C -0.108 177.117 177.300 -0.125 0.000 1.200 271 P CA 0.288 63.194 63.100 -0.324 0.000 0.772 271 P CB 0.436 31.862 31.700 -0.456 0.000 0.855 272 A N 2.852 125.631 122.820 -0.069 0.000 2.573 272 A HA 0.351 4.671 4.320 0.000 0.000 0.250 272 A C 1.586 179.142 177.584 -0.047 0.000 1.049 272 A CA 0.942 52.957 52.037 -0.038 0.000 0.767 272 A CB -1.597 17.389 19.000 -0.022 0.000 0.965 272 A HN 0.907 nan 8.150 nan 0.000 0.514 273 G N 1.429 110.209 108.800 -0.035 0.000 2.217 273 G HA2 -0.241 3.719 3.960 0.000 0.000 0.246 273 G HA3 -0.241 3.719 3.960 0.000 0.000 0.246 273 G C 0.319 175.196 174.900 -0.037 0.000 0.990 273 G CA 0.388 45.467 45.100 -0.035 0.000 0.627 273 G HN 1.125 nan 8.290 nan 0.000 0.522 274 M N 1.733 121.309 119.600 -0.040 0.000 2.233 274 M HA 0.727 5.207 4.480 0.000 0.000 0.355 274 M C 0.576 176.888 176.300 0.020 0.000 1.191 274 M CA -0.463 54.824 55.300 -0.022 0.000 1.101 274 M CB 0.609 33.179 32.600 -0.049 0.000 1.592 274 M HN 0.207 nan 8.290 nan 0.000 0.461 275 M N 3.756 123.400 119.600 0.073 0.000 2.314 275 M HA 0.438 4.918 4.480 0.000 0.000 0.342 275 M C -0.946 175.427 176.300 0.121 0.000 1.171 275 M CA -0.827 54.524 55.300 0.085 0.000 1.098 275 M CB 1.566 34.216 32.600 0.084 0.000 1.559 275 M HN 0.396 nan 8.290 nan 0.000 0.459 276 V N 1.170 121.122 119.914 0.063 0.000 2.513 276 V HA 0.658 4.778 4.120 0.000 0.000 0.299 276 V C 0.080 176.162 176.094 -0.020 0.000 1.035 276 V CA -0.567 61.785 62.300 0.088 0.000 0.889 276 V CB 1.754 33.652 31.823 0.124 0.000 0.988 276 V HN 1.001 nan 8.190 nan 0.000 0.440 277 T N 0.991 115.525 114.554 -0.032 0.000 2.901 277 T HA 0.866 5.216 4.350 0.000 0.000 0.293 277 T C -0.615 174.015 174.700 -0.117 0.000 1.084 277 T CA -0.517 61.477 62.100 -0.177 0.000 1.008 277 T CB 2.194 70.795 68.868 -0.445 0.000 1.170 277 T HN 0.827 nan 8.240 nan 0.000 0.509 278 S N -1.295 114.289 115.700 -0.194 0.000 2.655 278 S HA 0.732 5.202 4.470 0.000 0.000 0.266 278 S C 0.307 174.856 174.600 -0.085 0.000 1.149 278 S CA 0.375 58.471 58.200 -0.173 0.000 0.818 278 S CB 0.890 63.743 63.200 -0.578 0.000 1.130 278 S HN 2.320 nan 8.310 nan 0.000 0.476 279 G N 1.168 110.002 108.800 0.057 0.000 2.738 279 G HA2 -0.131 3.829 3.960 0.000 0.000 0.195 279 G HA3 -0.131 3.829 3.960 0.000 0.000 0.195 279 G C 0.627 175.705 174.900 0.297 0.000 1.001 279 G CA 0.804 46.007 45.100 0.171 0.000 0.759 279 G HN 0.856 nan 8.290 nan 0.000 0.494 280 E N 0.329 120.613 120.200 0.140 0.000 2.274 280 E HA -0.032 4.318 4.350 0.000 0.000 0.194 280 E C 1.434 178.026 176.600 -0.013 0.000 0.996 280 E CA 1.100 57.513 56.400 0.023 0.000 0.840 280 E CB -0.272 29.285 29.700 -0.238 0.000 0.772 280 E HN 0.684 nan 8.360 nan 0.000 0.491 281 H N -0.913 118.240 119.070 0.138 0.000 2.549 281 H HA 0.233 4.789 4.556 0.000 0.000 0.279 281 H C -0.548 174.677 175.328 -0.173 0.000 1.018 281 H CA -0.282 55.753 56.048 -0.021 0.000 1.175 281 H CB 0.223 29.857 29.762 -0.213 0.000 1.485 281 H HN 0.178 nan 8.280 nan 0.000 0.543 282 H N -0.183 118.900 119.070 0.021 0.000 2.525 282 H HA 0.491 5.047 4.556 0.000 0.000 0.339 282 H C 0.677 176.089 175.328 0.140 0.000 1.109 282 H CA 0.260 56.219 56.048 -0.148 0.000 1.352 282 H CB 1.450 30.741 29.762 -0.785 0.000 1.461 282 H HN 0.407 nan 8.280 nan 0.000 0.533 283 G N 0.111 109.057 108.800 0.244 0.000 2.642 283 G HA2 0.533 4.493 3.960 0.000 0.000 0.293 283 G HA3 0.533 4.493 3.960 0.000 0.000 0.293 283 G C -0.858 174.231 174.900 0.315 0.000 1.341 283 G CA -0.464 44.843 45.100 0.346 0.000 0.916 283 G HN 1.050 nan 8.290 nan 0.000 0.474 284 T N -1.752 112.980 114.554 0.296 0.000 0.542 284 T HA -0.210 4.140 4.350 0.000 0.000 0.774 284 T C 0.856 175.754 174.700 0.330 0.000 0.992 284 T CA 0.471 62.711 62.100 0.233 0.000 4.076 284 T CB -0.854 68.090 68.868 0.126 0.000 2.303 284 T HN 1.765 nan 8.240 nan 0.000 0.398 285 L N 2.184 123.532 121.223 0.208 0.000 2.089 285 L HA -0.082 4.258 4.340 0.000 0.000 0.213 285 L C 2.665 179.638 176.870 0.172 0.000 1.079 285 L CA 2.591 57.529 54.840 0.164 0.000 0.758 285 L CB -0.816 41.290 42.059 0.079 0.000 0.891 285 L HN 0.882 nan 8.230 nan 0.000 0.433 286 Q N -1.401 118.473 119.800 0.123 0.000 2.137 286 Q HA -0.051 4.289 4.340 0.000 0.000 0.198 286 Q C 2.358 178.382 176.000 0.041 0.000 0.960 286 Q CA 1.527 57.366 55.803 0.060 0.000 0.847 286 Q CB -0.246 28.510 28.738 0.030 0.000 0.915 286 Q HN 0.474 nan 8.270 nan 0.000 0.448 287 S N 0.050 115.802 115.700 0.086 0.000 2.370 287 S HA -0.125 4.345 4.470 0.000 0.000 0.226 287 S C 1.426 175.988 174.600 -0.063 0.000 1.033 287 S CA 1.130 59.359 58.200 0.049 0.000 1.011 287 S CB -0.322 62.954 63.200 0.126 0.000 0.852 287 S HN 0.317 nan 8.310 nan 0.000 0.457 288 F N 1.566 121.515 119.950 -0.000 0.000 2.325 288 F HA 0.064 4.591 4.527 -0.000 0.000 0.299 288 F C 2.535 178.276 175.800 -0.099 0.000 1.090 288 F CA 0.566 58.524 58.000 -0.069 0.000 1.392 288 F CB -0.170 38.802 39.000 -0.047 0.000 1.053 288 F HN 0.047 nan 8.300 nan 0.000 0.521 289 R N 0.472 121.016 120.500 0.074 0.000 2.073 289 R HA -0.131 4.209 4.340 0.000 0.000 0.234 289 R C 1.851 178.094 176.300 -0.095 0.000 1.134 289 R CA 2.142 58.234 56.100 -0.013 0.000 0.952 289 R CB -0.954 29.334 30.300 -0.021 0.000 0.850 289 R HN 0.172 nan 8.270 nan 0.000 0.433 290 T N 2.166 116.607 114.554 -0.187 0.000 2.746 290 T HA -0.150 4.200 4.350 0.000 0.000 0.267 290 T C 1.770 176.278 174.700 -0.319 0.000 1.039 290 T CA 1.208 63.088 62.100 -0.368 0.000 1.142 290 T CB -0.258 68.181 68.868 -0.714 0.000 0.866 290 T HN 0.134 nan 8.240 nan 0.000 0.444 291 L N 1.623 122.712 121.223 -0.224 0.000 2.017 291 L HA 0.114 4.454 4.340 0.000 0.000 0.208 291 L C 2.676 179.475 176.870 -0.118 0.000 1.073 291 L CA 1.894 56.647 54.840 -0.146 0.000 0.745 291 L CB -1.164 40.622 42.059 -0.455 0.000 0.894 291 L HN 0.230 nan 8.230 nan 0.000 0.432 292 A N -1.024 121.744 122.820 -0.086 0.000 1.986 292 A HA -0.256 4.064 4.320 0.000 0.000 0.220 292 A C 2.151 179.703 177.584 -0.054 0.000 1.171 292 A CA 2.059 54.062 52.037 -0.058 0.000 0.640 292 A CB -0.630 18.350 19.000 -0.033 0.000 0.811 292 A HN 0.651 nan 8.150 nan 0.000 0.451 293 E N -0.870 119.294 120.200 -0.060 0.000 2.478 293 E HA -0.051 4.299 4.350 0.000 0.000 0.194 293 E C 1.874 178.461 176.600 -0.021 0.000 1.045 293 E CA 0.725 57.098 56.400 -0.045 0.000 0.868 293 E CB -0.094 29.570 29.700 -0.060 0.000 0.885 293 E HN 0.866 nan 8.360 nan 0.000 0.505 294 T N -2.558 111.993 114.554 -0.005 0.000 2.962 294 T HA -0.028 4.322 4.350 0.000 0.000 0.270 294 T C 1.686 176.404 174.700 0.030 0.000 1.088 294 T CA 0.861 62.986 62.100 0.043 0.000 1.127 294 T CB -0.027 68.902 68.868 0.102 0.000 0.883 294 T HN 0.253 nan 8.240 nan 0.000 0.493 295 G N 1.925 110.724 108.800 -0.002 0.000 2.141 295 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 295 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 295 G C 0.185 175.079 174.900 -0.011 0.000 0.982 295 G CA -0.037 45.059 45.100 -0.006 0.000 0.662 295 G HN 1.178 nan 8.290 nan 0.000 0.527 296 I N -2.055 118.501 120.570 -0.023 0.000 3.045 296 I HA 0.414 4.584 4.170 0.000 0.000 0.288 296 I C 1.059 177.133 176.117 -0.072 0.000 1.238 296 I CA 0.744 62.016 61.300 -0.047 0.000 1.396 296 I CB 0.397 38.331 38.000 -0.110 0.000 1.355 296 I HN -0.019 nan 8.210 nan 0.000 0.601 297 D N 3.046 123.395 120.400 -0.085 0.000 2.216 297 D HA 0.318 4.958 4.640 0.000 0.000 0.208 297 D C 0.050 176.268 176.300 -0.137 0.000 0.960 297 D CA 1.042 54.987 54.000 -0.092 0.000 0.861 297 D CB 0.244 40.997 40.800 -0.078 0.000 0.985 297 D HN 0.435 nan 8.370 nan 0.000 0.493 298 I N 0.852 121.306 120.570 -0.193 0.000 2.569 298 I HA 0.293 4.463 4.170 0.000 0.000 0.290 298 I C -0.936 175.062 176.117 -0.198 0.000 1.088 298 I CA -0.586 60.573 61.300 -0.235 0.000 1.047 298 I CB 2.185 39.948 38.000 -0.395 0.000 1.237 298 I HN -0.199 nan 8.210 nan 0.000 0.421 299 M N 5.238 124.760 119.600 -0.129 0.000 2.472 299 M HA 0.426 4.906 4.480 0.000 0.000 0.331 299 M C -0.697 175.606 176.300 0.004 0.000 1.170 299 M CA -0.450 54.832 55.300 -0.030 0.000 1.009 299 M CB 1.820 34.470 32.600 0.083 0.000 1.672 299 M HN 0.469 nan 8.290 nan 0.000 0.453 300 Q N 2.615 122.477 119.800 0.104 0.000 2.928 300 Q HA 0.303 4.643 4.340 0.000 0.000 0.353 300 Q C -2.459 173.658 176.000 0.195 0.000 0.870 300 Q CA -1.740 54.126 55.803 0.105 0.000 0.963 300 Q CB 0.826 29.613 28.738 0.083 0.000 1.419 300 Q HN 0.315 nan 8.270 nan 0.000 0.396 301 P HA -0.109 nan 4.420 nan 0.000 0.269 301 P C -0.497 176.885 177.300 0.138 0.000 1.209 301 P CA 0.188 63.419 63.100 0.219 0.000 0.776 301 P CB 0.945 32.600 31.700 -0.075 0.000 0.876 302 D N 2.124 122.602 120.400 0.131 0.000 2.295 302 D HA 0.043 4.683 4.640 0.000 0.000 0.248 302 D C 1.349 177.662 176.300 0.023 0.000 1.154 302 D CA -0.395 53.587 54.000 -0.029 0.000 0.857 302 D CB 1.229 41.733 40.800 -0.492 0.000 1.117 302 D HN -0.025 nan 8.370 nan 0.000 0.468 303 V N 4.090 124.012 119.914 0.013 0.000 2.439 303 V HA -0.203 3.918 4.120 0.000 0.000 0.253 303 V C 2.247 178.358 176.094 0.028 0.000 1.074 303 V CA 2.120 64.436 62.300 0.027 0.000 1.076 303 V CB -0.605 31.234 31.823 0.027 0.000 0.664 303 V HN 0.738 nan 8.190 nan 0.000 0.461 304 G N -2.555 106.249 108.800 0.008 0.000 2.985 304 G HA2 -0.055 3.905 3.960 0.000 0.000 0.209 304 G HA3 -0.055 3.905 3.960 0.000 0.000 0.209 304 G C 0.863 176.007 174.900 0.406 0.000 1.165 304 G CA 0.034 45.190 45.100 0.092 0.000 0.776 304 G HN 0.574 nan 8.290 nan 0.000 0.541 305 W N -1.015 120.375 121.300 0.150 0.000 2.782 305 W HA 0.221 4.881 4.660 0.000 0.000 0.268 305 W C 1.970 178.579 176.519 0.151 0.000 1.043 305 W CA -0.616 56.820 57.345 0.152 0.000 1.387 305 W CB -0.979 28.587 29.460 0.176 0.000 0.904 305 W HN 0.254 nan 8.180 nan 0.000 0.625 306 C N -0.925 118.594 119.300 0.366 0.000 2.696 306 C HA 0.702 5.162 4.460 0.000 0.000 0.264 306 C C 1.859 177.004 174.990 0.259 0.000 1.288 306 C CA 0.834 60.054 59.018 0.337 0.000 1.717 306 C CB -0.355 27.547 27.740 0.271 0.000 1.893 306 C HN 0.459 nan 8.230 nan 0.000 0.577 307 G N -0.382 108.555 108.800 0.229 0.000 2.705 307 G HA2 0.433 4.394 3.960 0.000 0.000 0.193 307 G HA3 0.433 4.394 3.960 0.000 0.000 0.193 307 G C 0.660 175.723 174.900 0.272 0.000 1.015 307 G CA 0.471 45.727 45.100 0.260 0.000 0.743 307 G HN 2.216 nan 8.290 nan 0.000 0.476 308 G N -1.058 107.830 108.800 0.146 0.000 2.343 308 G HA2 0.300 4.260 3.960 0.000 0.000 0.562 308 G HA3 0.300 4.260 3.960 0.000 0.000 0.562 308 G C 0.529 175.444 174.900 0.024 0.000 1.269 308 G CA 0.127 45.273 45.100 0.077 0.000 1.011 308 G HN 1.495 nan 8.290 nan 0.000 0.498 309 L N 0.152 121.382 121.223 0.012 0.000 2.127 309 L HA 0.087 4.428 4.340 0.000 0.000 0.211 309 L C 2.812 179.648 176.870 -0.056 0.000 1.089 309 L CA 3.540 58.346 54.840 -0.058 0.000 0.757 309 L CB -0.741 41.184 42.059 -0.222 0.000 0.899 309 L HN 0.771 nan 8.230 nan 0.000 0.434 310 T N -1.115 113.431 114.554 -0.014 0.000 2.708 310 T HA -0.158 4.192 4.350 0.000 0.000 0.266 310 T C 1.719 176.376 174.700 -0.072 0.000 1.037 310 T CA 1.954 64.028 62.100 -0.043 0.000 1.146 310 T CB -0.545 68.126 68.868 -0.327 0.000 0.865 310 T HN 0.447 nan 8.240 nan 0.000 0.435 311 T N 2.553 117.063 114.554 -0.073 0.000 2.720 311 T HA -0.058 4.292 4.350 0.000 0.000 0.268 311 T C 1.923 176.582 174.700 -0.068 0.000 1.037 311 T CA 1.007 63.116 62.100 0.015 0.000 1.144 311 T CB -0.495 68.436 68.868 0.106 0.000 0.864 311 T HN 0.155 nan 8.240 nan 0.000 0.444 312 L N 1.519 122.707 121.223 -0.059 0.000 2.046 312 L HA -0.030 4.310 4.340 0.000 0.000 0.208 312 L C 2.398 179.215 176.870 -0.088 0.000 1.077 312 L CA 1.484 56.278 54.840 -0.077 0.000 0.747 312 L CB -0.740 41.337 42.059 0.029 0.000 0.896 312 L HN 0.075 nan 8.230 nan 0.000 0.432 313 V N 0.125 120.039 119.914 0.001 0.000 2.392 313 V HA -0.302 3.818 4.120 0.000 0.000 0.249 313 V C 2.497 178.495 176.094 -0.160 0.000 1.059 313 V CA 2.159 64.435 62.300 -0.039 0.000 1.051 313 V CB -0.871 30.992 31.823 0.067 0.000 0.658 313 V HN 0.551 nan 8.190 nan 0.000 0.455 314 E N 0.126 120.261 120.200 -0.108 0.000 2.072 314 E HA -0.160 4.190 4.350 0.000 0.000 0.191 314 E C 2.184 178.682 176.600 -0.170 0.000 0.985 314 E CA 1.428 57.763 56.400 -0.108 0.000 0.801 314 E CB -0.257 29.416 29.700 -0.045 0.000 0.750 314 E HN 0.553 nan 8.360 nan 0.000 0.452 315 I N 1.578 122.007 120.570 -0.235 0.000 2.208 315 I HA -0.302 3.868 4.170 0.000 0.000 0.245 315 I C 2.587 178.507 176.117 -0.327 0.000 1.097 315 I CA 1.107 62.216 61.300 -0.318 0.000 1.363 315 I CB -0.372 37.294 38.000 -0.556 0.000 1.051 315 I HN 0.089 nan 8.210 nan 0.000 0.413 316 A N 0.694 123.245 122.820 -0.448 0.000 1.902 316 A HA -0.138 4.182 4.320 0.000 0.000 0.217 316 A C 2.554 179.889 177.584 -0.415 0.000 1.181 316 A CA 1.826 53.497 52.037 -0.611 0.000 0.623 316 A CB -0.817 17.325 19.000 -1.431 0.000 0.818 316 A HN 0.433 nan 8.150 nan 0.000 0.443 317 A N -0.371 122.258 122.820 -0.319 0.000 1.898 317 A HA 0.005 4.325 4.320 0.000 0.000 0.216 317 A C 2.149 179.646 177.584 -0.145 0.000 1.181 317 A CA 1.692 53.613 52.037 -0.194 0.000 0.620 317 A CB -0.599 18.320 19.000 -0.136 0.000 0.819 317 A HN 0.846 nan 8.150 nan 0.000 0.442 318 L N -0.296 120.843 121.223 -0.141 0.000 2.027 318 L HA 0.019 4.359 4.340 0.000 0.000 0.206 318 L C 2.562 179.372 176.870 -0.100 0.000 1.074 318 L CA 2.286 57.066 54.840 -0.099 0.000 0.745 318 L CB -0.828 41.184 42.059 -0.079 0.000 0.898 318 L HN 0.293 nan 8.230 nan 0.000 0.433 319 A N -0.209 122.532 122.820 -0.131 0.000 1.883 319 A HA -0.285 4.035 4.320 0.000 0.000 0.217 319 A C 2.497 180.013 177.584 -0.113 0.000 1.186 319 A CA 2.156 54.120 52.037 -0.122 0.000 0.624 319 A CB -0.736 18.172 19.000 -0.154 0.000 0.822 319 A HN 0.556 nan 8.150 nan 0.000 0.444 320 K N 0.305 120.626 120.400 -0.133 0.000 2.148 320 K HA -0.133 4.187 4.320 0.000 0.000 0.204 320 K C 2.221 178.776 176.600 -0.075 0.000 1.050 320 K CA 1.589 57.813 56.287 -0.105 0.000 0.942 320 K CB -0.199 32.229 32.500 -0.121 0.000 0.724 320 K HN 0.612 nan 8.250 nan 0.000 0.446 321 S N 0.583 116.239 115.700 -0.073 0.000 2.419 321 S HA -0.144 4.326 4.470 0.000 0.000 0.235 321 S C 1.651 176.223 174.600 -0.046 0.000 1.019 321 S CA 0.859 59.027 58.200 -0.053 0.000 0.982 321 S CB -0.277 62.893 63.200 -0.050 0.000 0.789 321 S HN 0.381 nan 8.310 nan 0.000 0.490 322 R N 0.630 121.098 120.500 -0.053 0.000 2.334 322 R HA 0.317 4.657 4.340 0.000 0.000 0.216 322 R C 1.444 177.718 176.300 -0.043 0.000 0.905 322 R CA 0.346 56.418 56.100 -0.045 0.000 1.064 322 R CB -0.144 30.128 30.300 -0.048 0.000 1.046 322 R HN 0.550 nan 8.270 nan 0.000 0.508 323 G N 1.758 110.530 108.800 -0.047 0.000 2.160 323 G HA2 -0.318 3.642 3.960 0.000 0.000 0.251 323 G HA3 -0.318 3.642 3.960 0.000 0.000 0.251 323 G C -0.164 174.705 174.900 -0.051 0.000 1.008 323 G CA 0.174 45.248 45.100 -0.043 0.000 0.724 323 G HN 0.357 nan 8.290 nan 0.000 0.514 324 Q N -0.936 118.824 119.800 -0.067 0.000 2.215 324 Q HA 0.750 5.090 4.340 0.000 0.000 0.256 324 Q C 0.695 176.633 176.000 -0.103 0.000 0.972 324 Q CA -0.883 54.872 55.803 -0.080 0.000 0.889 324 Q CB 1.504 30.193 28.738 -0.082 0.000 1.281 324 Q HN 0.359 nan 8.270 nan 0.000 0.456 325 L N 0.690 121.841 121.223 -0.121 0.000 2.399 325 L HA 0.523 4.864 4.340 0.000 0.000 0.266 325 L C -0.413 176.353 176.870 -0.173 0.000 1.114 325 L CA -0.879 53.866 54.840 -0.159 0.000 0.804 325 L CB 0.917 42.856 42.059 -0.200 0.000 1.146 325 L HN 0.289 nan 8.230 nan 0.000 0.451 326 V N 3.255 123.060 119.914 -0.181 0.000 2.448 326 V HA 0.466 4.586 4.120 0.000 0.000 0.295 326 V C -0.539 175.466 176.094 -0.148 0.000 1.025 326 V CA -0.345 61.859 62.300 -0.160 0.000 0.859 326 V CB 2.006 33.717 31.823 -0.187 0.000 0.988 326 V HN 0.438 nan 8.190 nan 0.000 0.431 327 V N 9.103 128.935 119.914 -0.137 0.000 2.340 327 V HA 0.397 4.517 4.120 0.000 0.000 0.277 327 V C -2.398 173.709 176.094 0.022 0.000 1.017 327 V CA -1.730 60.514 62.300 -0.093 0.000 0.820 327 V CB 1.564 33.306 31.823 -0.134 0.000 1.028 327 V HN 0.771 nan 8.190 nan 0.000 0.436 328 P HA 0.033 nan 4.420 nan 0.000 0.269 328 P C -0.182 177.174 177.300 0.093 0.000 1.209 328 P CA 0.016 63.157 63.100 0.068 0.000 0.776 328 P CB 0.296 32.031 31.700 0.058 0.000 0.876 329 H N 2.348 121.408 119.070 -0.017 0.000 2.899 329 H HA 0.132 4.688 4.556 0.000 0.000 0.303 329 H C 0.443 175.676 175.328 -0.159 0.000 1.042 329 H CA -0.262 55.738 56.048 -0.080 0.000 1.479 329 H CB 0.175 29.837 29.762 -0.165 0.000 1.493 329 H HN 0.523 nan 8.280 nan 0.000 0.534 330 G N 3.676 112.113 108.800 -0.605 0.000 2.248 330 G HA2 0.061 4.021 3.960 0.000 0.000 0.260 330 G HA3 0.061 4.021 3.960 0.000 0.000 0.260 330 G C -0.026 174.652 174.900 -0.371 0.000 1.214 330 G CA -0.006 44.878 45.100 -0.359 0.000 0.979 330 G HN 0.659 nan 8.290 nan 0.000 0.454 331 S N 1.676 117.297 115.700 -0.133 0.000 2.740 331 S HA 0.515 4.985 4.470 0.000 0.000 0.244 331 S C 0.601 175.215 174.600 0.025 0.000 1.101 331 S CA 0.210 58.448 58.200 0.063 0.000 1.123 331 S CB 0.296 63.629 63.200 0.222 0.000 1.012 331 S HN 1.226 nan 8.310 nan 0.000 0.491 332 S N 1.744 117.293 115.700 -0.252 0.000 3.938 332 S HA -0.309 4.161 4.470 0.000 0.000 0.624 332 S C 1.552 175.519 174.600 -1.055 0.000 2.186 332 S CA 2.041 59.935 58.200 -0.510 0.000 4.144 332 S CB -1.531 61.578 63.200 -0.153 0.000 0.230 332 S HN 1.491 nan 8.310 nan 0.000 0.755 333 V N 0.197 119.651 119.914 -0.766 0.000 2.427 333 V HA -0.037 4.083 4.120 0.000 0.000 0.248 333 V C 2.026 177.993 176.094 -0.211 0.000 1.051 333 V CA 2.503 64.539 62.300 -0.440 0.000 1.048 333 V CB -1.710 30.016 31.823 -0.163 0.000 0.666 333 V HN 0.746 nan 8.190 nan 0.000 0.456 334 Y N 1.736 121.830 120.300 -0.343 0.000 2.151 334 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 334 Y C 3.214 179.032 175.900 -0.137 0.000 1.166 334 Y CA 1.591 59.390 58.100 -0.501 0.000 1.163 334 Y CB -1.534 36.608 38.460 -0.531 0.000 0.974 334 Y HN 0.374 nan 8.280 nan 0.000 0.511 335 S N -1.137 114.567 115.700 0.007 0.000 2.387 335 S HA -0.158 4.312 4.470 0.000 0.000 0.226 335 S C 1.856 176.507 174.600 0.085 0.000 1.026 335 S CA 0.972 59.197 58.200 0.041 0.000 0.972 335 S CB -0.320 62.913 63.200 0.055 0.000 0.814 335 S HN 0.486 nan 8.310 nan 0.000 0.477 336 H N 0.984 120.059 119.070 0.009 0.000 2.321 336 H HA 0.006 4.562 4.556 0.000 0.000 0.300 336 H C 2.170 177.398 175.328 -0.168 0.000 1.087 336 H CA 1.870 57.867 56.048 -0.085 0.000 1.319 336 H CB -0.956 28.756 29.762 -0.083 0.000 1.379 336 H HN 0.560 nan 8.280 nan 0.000 0.501 337 H N -0.089 119.072 119.070 0.152 0.000 2.428 337 H HA 0.080 4.636 4.556 0.000 0.000 0.296 337 H C 2.215 177.500 175.328 -0.070 0.000 1.062 337 H CA 0.860 56.982 56.048 0.122 0.000 1.350 337 H CB -0.029 29.897 29.762 0.274 0.000 1.403 337 H HN 0.350 nan 8.280 nan 0.000 0.533 338 A N 1.083 123.871 122.820 -0.053 0.000 1.834 338 A HA -0.166 4.154 4.320 0.000 0.000 0.216 338 A C 2.625 179.538 177.584 -1.118 0.000 1.203 338 A CA 2.642 54.373 52.037 -0.509 0.000 0.621 338 A CB -1.121 17.684 19.000 -0.325 0.000 0.841 338 A HN 0.305 nan 8.150 nan 0.000 0.446 339 V N -2.211 117.234 119.914 -0.782 0.000 3.217 339 V HA 0.035 4.155 4.120 0.000 0.000 0.264 339 V C 2.045 177.873 176.094 -0.444 0.000 1.135 339 V CA 1.569 63.436 62.300 -0.721 0.000 1.142 339 V CB -0.639 31.040 31.823 -0.240 0.000 0.754 339 V HN 0.469 nan 8.190 nan 0.000 0.484 340 I N 2.120 122.455 120.570 -0.392 0.000 2.830 340 I HA -0.143 4.027 4.170 0.000 0.000 0.263 340 I C 2.394 178.369 176.117 -0.238 0.000 1.230 340 I CA 1.711 62.818 61.300 -0.323 0.000 1.480 340 I CB 0.069 37.811 38.000 -0.429 0.000 1.095 340 I HN 0.629 nan 8.210 nan 0.000 0.455 341 T N -2.177 112.219 114.554 -0.264 0.000 3.065 341 T HA 0.077 4.427 4.350 0.000 0.000 0.252 341 T C 0.443 175.202 174.700 0.098 0.000 1.099 341 T CA -0.169 61.883 62.100 -0.079 0.000 1.063 341 T CB -0.261 68.589 68.868 -0.030 0.000 0.948 341 T HN -0.038 nan 8.240 nan 0.000 0.506 342 F N 3.893 123.811 119.950 -0.054 0.000 2.375 342 F HA 0.374 4.901 4.527 0.000 0.000 0.362 342 F C 1.980 177.738 175.800 -0.070 0.000 1.129 342 F CA -1.585 56.376 58.000 -0.064 0.000 1.154 342 F CB 0.604 39.553 39.000 -0.085 0.000 1.205 342 F HN 0.194 nan 8.300 nan 0.000 0.513 343 T N -1.581 113.051 114.554 0.130 0.000 2.897 343 T HA -0.223 4.127 4.350 0.000 0.000 0.271 343 T C 1.002 175.715 174.700 0.021 0.000 1.084 343 T CA 1.510 63.640 62.100 0.050 0.000 1.123 343 T CB -0.348 68.537 68.868 0.028 0.000 0.865 343 T HN 0.512 nan 8.240 nan 0.000 0.496 344 N N 0.451 119.158 118.700 0.010 0.000 2.321 344 N HA 0.075 4.815 4.740 0.000 0.000 0.242 344 N C -0.761 174.705 175.510 -0.075 0.000 1.141 344 N CA -0.407 52.613 53.050 -0.050 0.000 0.864 344 N CB 0.264 38.696 38.487 -0.092 0.000 1.100 344 N HN 0.256 nan 8.380 nan 0.000 0.510 345 T N 2.067 116.606 114.554 -0.024 0.000 3.250 345 T HA 0.281 4.631 4.350 0.000 0.000 0.391 345 T C -2.112 172.497 174.700 -0.152 0.000 1.502 345 T CA -0.990 61.039 62.100 -0.118 0.000 1.320 345 T CB 1.917 70.790 68.868 0.009 0.000 1.102 345 T HN 0.066 nan 8.240 nan 0.000 0.610 346 P HA 0.129 nan 4.420 nan 0.000 0.242 346 P C -0.131 177.255 177.300 0.144 0.000 1.197 346 P CA 0.312 63.419 63.100 0.011 0.000 0.765 346 P CB -0.226 31.561 31.700 0.145 0.000 0.936 347 F N -3.835 116.167 119.950 0.087 0.000 2.741 347 F HA 0.755 5.282 4.527 0.000 0.000 0.311 347 F C -0.962 174.859 175.800 0.034 0.000 1.149 347 F CA -1.435 56.613 58.000 0.080 0.000 0.930 347 F CB 0.497 39.691 39.000 0.323 0.000 1.312 347 F HN -0.367 nan 8.300 nan 0.000 0.450 348 S N -0.563 115.215 115.700 0.130 0.000 2.697 348 S HA 0.488 4.958 4.470 0.000 0.000 0.289 348 S C -1.861 172.744 174.600 0.008 0.000 1.149 348 S CA -0.662 57.508 58.200 -0.050 0.000 0.850 348 S CB 1.814 64.745 63.200 -0.449 0.000 1.151 348 S HN 0.889 nan 8.310 nan 0.000 0.491 349 E N 1.244 121.427 120.200 -0.029 0.000 2.151 349 E HA 0.368 4.718 4.350 0.000 0.000 0.275 349 E C -1.727 174.941 176.600 0.114 0.000 0.936 349 E CA -0.467 55.729 56.400 -0.341 0.000 0.777 349 E CB 0.767 30.322 29.700 -0.242 0.000 1.108 349 E HN 0.461 nan 8.360 nan 0.000 0.401 350 F N 5.947 125.882 119.950 -0.025 0.000 2.385 350 F HA 0.320 4.847 4.527 0.000 0.000 0.360 350 F C -1.173 174.546 175.800 -0.135 0.000 1.122 350 F CA -0.996 56.993 58.000 -0.017 0.000 1.090 350 F CB 0.812 39.850 39.000 0.064 0.000 1.150 350 F HN 0.418 nan 8.300 nan 0.000 0.472 351 L N 7.726 128.532 121.223 -0.695 0.000 2.255 351 L HA 0.394 4.734 4.340 0.000 0.000 0.289 351 L C -0.535 176.036 176.870 -0.499 0.000 1.046 351 L CA -0.458 54.134 54.840 -0.414 0.000 0.816 351 L CB 0.577 42.425 42.059 -0.353 0.000 1.197 351 L HN 0.510 nan 8.230 nan 0.000 0.427 352 M N 4.462 124.002 119.600 -0.100 0.000 2.390 352 M HA 0.023 4.503 4.480 0.000 0.000 0.353 352 M C 1.238 177.806 176.300 0.446 0.000 1.623 352 M CA 0.565 55.968 55.300 0.171 0.000 1.065 352 M CB 0.152 32.850 32.600 0.164 0.000 2.025 352 M HN 0.816 nan 8.290 nan 0.000 0.461 353 T N -1.214 113.492 114.554 0.253 0.000 3.037 353 T HA 0.025 4.375 4.350 0.000 0.000 0.252 353 T C 1.022 175.983 174.700 0.436 0.000 1.073 353 T CA -0.005 62.293 62.100 0.331 0.000 1.091 353 T CB 0.069 69.023 68.868 0.143 0.000 0.935 353 T HN 0.615 nan 8.240 nan 0.000 0.488 354 S N 3.499 119.380 115.700 0.303 0.000 2.737 354 S HA 0.067 4.537 4.470 0.000 0.000 0.315 354 S C -1.501 173.133 174.600 0.057 0.000 1.236 354 S CA -1.008 57.302 58.200 0.184 0.000 1.093 354 S CB 0.529 63.832 63.200 0.171 0.000 0.832 354 S HN 0.148 nan 8.310 nan 0.000 0.507 355 P HA -0.031 nan 4.420 nan 0.000 0.225 355 P C 0.415 177.628 177.300 -0.146 0.000 1.148 355 P CA 1.021 63.737 63.100 -0.640 0.000 0.779 355 P CB 0.026 31.534 31.700 -0.320 0.000 0.780 356 D N -3.578 116.823 120.400 0.002 0.000 2.562 356 D HA 0.027 4.667 4.640 0.000 0.000 0.246 356 D C -0.247 176.062 176.300 0.014 0.000 1.347 356 D CA -0.451 53.573 54.000 0.041 0.000 0.800 356 D CB -0.939 39.872 40.800 0.019 0.000 1.111 356 D HN 0.002 nan 8.370 nan 0.000 0.508 357 C N 1.138 120.454 119.300 0.027 0.000 4.432 357 C HA -0.142 4.318 4.460 0.000 0.000 0.294 357 C C 1.840 176.829 174.990 -0.002 0.000 1.398 357 C CA 0.883 59.884 59.018 -0.028 0.000 1.988 357 C CB -3.421 24.192 27.740 -0.211 0.000 1.251 357 C HN 0.618 nan 8.230 nan 0.000 0.791 358 S N -1.677 114.039 115.700 0.028 0.000 2.524 358 S HA 0.260 4.730 4.470 0.000 0.000 0.222 358 S C 0.446 175.071 174.600 0.042 0.000 1.040 358 S CA 0.762 58.977 58.200 0.024 0.000 0.915 358 S CB 0.315 63.523 63.200 0.014 0.000 0.831 358 S HN 1.068 nan 8.310 nan 0.000 0.492 359 T N 0.172 114.765 114.554 0.064 0.000 2.885 359 T HA 0.647 4.997 4.350 0.000 0.000 0.285 359 T C -0.085 174.680 174.700 0.109 0.000 1.019 359 T CA -0.919 61.222 62.100 0.068 0.000 1.010 359 T CB 1.156 70.061 68.868 0.061 0.000 1.022 359 T HN 0.180 nan 8.240 nan 0.000 0.466 360 L N 2.193 123.454 121.223 0.064 0.000 2.544 360 L HA 0.218 4.558 4.340 0.000 0.000 0.240 360 L C 1.433 178.371 176.870 0.113 0.000 1.421 360 L CA -0.388 54.475 54.840 0.039 0.000 1.206 360 L CB -0.691 41.300 42.059 -0.112 0.000 1.463 360 L HN 0.580 nan 8.230 nan 0.000 0.437 361 R N 2.217 122.835 120.500 0.197 0.000 2.522 361 R HA 0.130 4.470 4.340 0.000 0.000 0.284 361 R C -2.133 174.336 176.300 0.281 0.000 1.032 361 R CA -1.368 54.851 56.100 0.198 0.000 1.049 361 R CB 0.521 30.934 30.300 0.189 0.000 0.956 361 R HN 0.044 nan 8.270 nan 0.000 0.422 362 P HA -0.108 nan 4.420 nan 0.000 0.263 362 P C -0.270 177.129 177.300 0.166 0.000 1.175 362 P CA 0.268 63.492 63.100 0.205 0.000 0.761 362 P CB 0.632 32.420 31.700 0.147 0.000 0.794 363 Q N 2.598 122.465 119.800 0.113 0.000 2.135 363 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 363 Q C 0.547 176.362 176.000 -0.309 0.000 0.981 363 Q CA 1.983 57.652 55.803 -0.224 0.000 0.856 363 Q CB -0.350 28.173 28.738 -0.358 0.000 0.902 363 Q HN 0.410 nan 8.270 nan 0.000 0.425 364 F N 0.494 120.461 119.950 0.029 0.000 2.708 364 F HA 0.273 4.800 4.527 0.000 0.000 0.300 364 F C -0.346 175.476 175.800 0.036 0.000 1.118 364 F CA -1.153 56.848 58.000 0.002 0.000 1.307 364 F CB -0.113 38.877 39.000 -0.016 0.000 0.986 364 F HN 0.021 nan 8.300 nan 0.000 0.522 365 D N 2.165 122.680 120.400 0.191 0.000 2.525 365 D HA -0.028 4.612 4.640 0.000 0.000 0.235 365 D C -1.446 174.936 176.300 0.136 0.000 1.137 365 D CA -0.736 53.354 54.000 0.150 0.000 0.868 365 D CB 1.090 41.967 40.800 0.129 0.000 1.180 365 D HN 0.010 nan 8.370 nan 0.000 0.465 366 P HA 0.039 nan 4.420 nan 0.000 0.251 366 P C 1.232 178.588 177.300 0.094 0.000 1.223 366 P CA 0.009 63.165 63.100 0.093 0.000 0.796 366 P CB 0.167 31.907 31.700 0.066 0.000 1.068 367 I N -0.902 119.738 120.570 0.117 0.000 2.916 367 I HA -0.038 4.132 4.170 0.000 0.000 0.267 367 I C 0.250 176.447 176.117 0.134 0.000 1.263 367 I CA 0.846 62.208 61.300 0.103 0.000 1.471 367 I CB -0.150 37.915 38.000 0.107 0.000 1.089 367 I HN -0.187 nan 8.210 nan 0.000 0.468 368 L N 0.583 121.903 121.223 0.162 0.000 2.349 368 L HA 0.439 4.779 4.340 0.000 0.000 0.278 368 L C -0.744 176.216 176.870 0.151 0.000 0.996 368 L CA -0.353 54.609 54.840 0.203 0.000 0.825 368 L CB 1.580 43.767 42.059 0.212 0.000 1.243 368 L HN -0.118 nan 8.230 nan 0.000 0.412 369 L N 3.239 124.545 121.223 0.139 0.000 2.350 369 L HA 0.324 4.664 4.340 0.000 0.000 0.275 369 L C 0.234 177.168 176.870 0.107 0.000 1.099 369 L CA -0.746 54.151 54.840 0.095 0.000 0.808 369 L CB 0.601 42.693 42.059 0.056 0.000 1.149 369 L HN 0.802 nan 8.230 nan 0.000 0.442 370 D N -0.416 120.035 120.400 0.084 0.000 2.733 370 D HA -0.269 4.371 4.640 0.000 0.000 0.232 370 D C 0.157 176.515 176.300 0.097 0.000 1.161 370 D CA 0.698 54.747 54.000 0.081 0.000 0.653 370 D CB -1.183 39.661 40.800 0.074 0.000 1.052 370 D HN 0.665 nan 8.370 nan 0.000 0.424 371 E N 0.800 121.063 120.200 0.106 0.000 2.299 371 E HA 0.200 4.550 4.350 0.000 0.000 0.272 371 E C -1.894 174.764 176.600 0.097 0.000 1.043 371 E CA -1.804 54.662 56.400 0.111 0.000 0.895 371 E CB 0.669 30.445 29.700 0.127 0.000 1.011 371 E HN 0.098 nan 8.360 nan 0.000 0.432 372 P HA 0.035 nan 4.420 nan 0.000 0.272 372 P C -1.061 176.261 177.300 0.037 0.000 1.230 372 P CA -0.390 62.748 63.100 0.063 0.000 0.788 372 P CB 0.753 32.500 31.700 0.078 0.000 0.949 373 V N -2.012 117.865 119.914 -0.061 0.000 2.769 373 V HA 0.550 4.671 4.120 0.000 0.000 0.312 373 V C -2.469 173.404 176.094 -0.369 0.000 1.061 373 V CA -2.822 59.361 62.300 -0.195 0.000 0.931 373 V CB 1.562 33.274 31.823 -0.186 0.000 1.010 373 V HN 0.397 nan 8.190 nan 0.000 0.433 374 P HA 0.134 nan 4.420 nan 0.000 0.259 374 P C -0.093 176.849 177.300 -0.596 0.000 1.635 374 P CA 0.148 62.791 63.100 -0.762 0.000 1.199 374 P CB 0.319 31.263 31.700 -1.260 0.000 1.850 375 V N 3.970 123.659 119.914 -0.374 0.000 2.485 375 V HA -0.019 4.101 4.120 0.000 0.000 0.287 375 V C 1.415 177.331 176.094 -0.296 0.000 1.022 375 V CA 0.470 62.596 62.300 -0.290 0.000 1.067 375 V CB -0.666 31.049 31.823 -0.181 0.000 0.967 375 V HN 0.676 nan 8.190 nan 0.000 0.479 376 N N 4.328 122.835 118.700 -0.321 0.000 2.754 376 N HA -0.180 4.560 4.740 0.000 0.000 0.248 376 N C 0.920 176.196 175.510 -0.391 0.000 1.093 376 N CA 1.492 54.368 53.050 -0.290 0.000 0.699 376 N CB -1.222 37.161 38.487 -0.174 0.000 1.016 376 N HN 1.542 nan 8.380 nan 0.000 0.552 377 G N -0.321 108.033 108.800 -0.744 0.000 2.449 377 G HA2 -0.343 3.617 3.960 0.000 0.000 0.304 377 G HA3 -0.343 3.617 3.960 0.000 0.000 0.304 377 G C 0.256 175.007 174.900 -0.249 0.000 0.962 377 G CA 1.289 45.856 45.100 -0.889 0.000 0.943 377 G HN 0.751 nan 8.290 nan 0.000 0.514 378 R N -1.387 118.995 120.500 -0.195 0.000 2.837 378 R HA 0.833 5.174 4.340 0.000 0.000 0.271 378 R C -0.249 176.044 176.300 -0.010 0.000 0.993 378 R CA -0.748 55.358 56.100 0.009 0.000 0.931 378 R CB 1.553 31.835 30.300 -0.030 0.000 1.206 378 R HN 0.156 nan 8.270 nan 0.000 0.474 379 I N 1.396 122.026 120.570 0.100 0.000 2.512 379 I HA 0.256 4.426 4.170 0.000 0.000 0.287 379 I C -0.477 175.632 176.117 -0.014 0.000 1.069 379 I CA -0.754 60.552 61.300 0.011 0.000 1.056 379 I CB 1.798 39.786 38.000 -0.019 0.000 1.229 379 I HN 0.492 nan 8.210 nan 0.000 0.429 380 H N 6.258 125.277 119.070 -0.085 0.000 2.615 380 H HA 0.129 4.685 4.556 0.000 0.000 0.363 380 H C 0.718 175.970 175.328 -0.126 0.000 1.148 380 H CA 0.264 56.257 56.048 -0.091 0.000 1.401 380 H CB 1.753 31.477 29.762 -0.064 0.000 1.461 380 H HN 0.666 nan 8.280 nan 0.000 0.588 381 K N 0.832 121.001 120.400 -0.385 0.000 2.209 381 K HA -0.123 4.197 4.320 0.000 0.000 0.204 381 K C 1.662 178.242 176.600 -0.033 0.000 1.048 381 K CA 1.633 57.720 56.287 -0.333 0.000 0.940 381 K CB -0.024 32.224 32.500 -0.419 0.000 0.729 381 K HN 0.413 nan 8.250 nan 0.000 0.451 382 S N 0.965 116.781 115.700 0.192 0.000 2.447 382 S HA -0.057 4.414 4.470 0.000 0.000 0.233 382 S C 2.007 176.691 174.600 0.141 0.000 1.006 382 S CA 0.848 59.174 58.200 0.209 0.000 0.957 382 S CB -0.409 62.929 63.200 0.230 0.000 0.773 382 S HN 0.149 nan 8.310 nan 0.000 0.507 383 V N 1.712 121.690 119.914 0.107 0.000 2.453 383 V HA 0.028 4.148 4.120 0.000 0.000 0.247 383 V C 2.197 178.348 176.094 0.095 0.000 1.048 383 V CA 1.320 63.665 62.300 0.075 0.000 1.049 383 V CB -0.712 31.136 31.823 0.041 0.000 0.672 383 V HN 0.478 nan 8.190 nan 0.000 0.457 384 L N -0.716 120.556 121.223 0.082 0.000 2.509 384 L HA 0.094 4.434 4.340 0.000 0.000 0.222 384 L C 1.184 178.259 176.870 0.342 0.000 1.123 384 L CA 0.389 55.301 54.840 0.120 0.000 0.856 384 L CB -0.267 41.678 42.059 -0.191 0.000 0.985 384 L HN 0.224 nan 8.230 nan 0.000 0.456 385 D N 2.426 123.012 120.400 0.309 0.000 2.817 385 D HA -0.010 4.631 4.640 0.000 0.000 0.226 385 D C 0.026 176.419 176.300 0.155 0.000 1.080 385 D CA 0.606 54.755 54.000 0.248 0.000 1.114 385 D CB 0.064 40.980 40.800 0.192 0.000 1.159 385 D HN 0.212 nan 8.370 nan 0.000 0.449 386 K N 0.924 121.432 120.400 0.181 0.000 2.318 386 K HA 0.388 4.708 4.320 0.000 0.000 0.249 386 K C -2.613 174.032 176.600 0.075 0.000 0.942 386 K CA -2.007 54.352 56.287 0.119 0.000 0.808 386 K CB 1.862 34.447 32.500 0.142 0.000 1.189 386 K HN -0.138 nan 8.250 nan 0.000 0.428 387 P HA -0.186 nan 4.420 nan 0.000 0.261 387 P C 0.698 177.971 177.300 -0.044 0.000 1.158 387 P CA 1.479 64.562 63.100 -0.027 0.000 0.758 387 P CB 0.214 31.910 31.700 -0.006 0.000 0.763 388 G N 2.977 111.686 108.800 -0.151 0.000 2.556 388 G HA2 -0.341 3.620 3.960 0.000 0.000 0.283 388 G HA3 -0.341 3.620 3.960 0.000 0.000 0.283 388 G C 0.415 175.028 174.900 -0.477 0.000 1.177 388 G CA 0.095 45.048 45.100 -0.246 0.000 0.978 388 G HN 0.394 nan 8.290 nan 0.000 0.554 389 F N 2.796 122.679 119.950 -0.112 0.000 2.765 389 F HA 0.428 4.955 4.527 -0.000 0.000 0.302 389 F C 2.229 178.077 175.800 0.080 0.000 1.111 389 F CA 1.339 59.235 58.000 -0.173 0.000 1.359 389 F CB 0.492 39.483 39.000 -0.015 0.000 1.097 389 F HN 1.718 nan 8.300 nan 0.000 0.577 390 G N 0.799 109.737 108.800 0.230 0.000 2.132 390 G HA2 -0.146 3.814 3.960 0.000 0.000 0.234 390 G HA3 -0.146 3.814 3.960 0.000 0.000 0.234 390 G C -0.029 175.003 174.900 0.219 0.000 0.989 390 G CA 0.179 45.419 45.100 0.232 0.000 0.676 390 G HN 0.588 nan 8.290 nan 0.000 0.522 391 V N -4.899 115.167 119.914 0.254 0.000 3.167 391 V HA 1.031 5.151 4.120 0.000 0.000 0.310 391 V C -0.688 175.650 176.094 0.408 0.000 1.207 391 V CA -1.311 61.153 62.300 0.273 0.000 1.059 391 V CB 2.270 34.234 31.823 0.234 0.000 1.079 391 V HN 0.154 nan 8.190 nan 0.000 0.446 392 E N 0.785 121.188 120.200 0.337 0.000 2.392 392 E HA 0.566 4.916 4.350 0.000 0.000 0.269 392 E C -1.487 175.094 176.600 -0.030 0.000 0.924 392 E CA -0.776 55.726 56.400 0.170 0.000 0.784 392 E CB 2.532 32.260 29.700 0.047 0.000 1.292 392 E HN 0.844 nan 8.360 nan 0.000 0.447 393 L N 2.459 123.348 121.223 -0.556 0.000 2.278 393 L HA 0.285 4.625 4.340 0.000 0.000 0.287 393 L C 0.041 176.748 176.870 -0.272 0.000 1.072 393 L CA -0.239 54.248 54.840 -0.588 0.000 0.819 393 L CB 0.200 41.671 42.059 -0.980 0.000 1.176 393 L HN 0.272 nan 8.230 nan 0.000 0.435 394 N N 4.223 122.841 118.700 -0.137 0.000 2.416 394 N HA -0.036 4.704 4.740 0.000 0.000 0.291 394 N C 0.897 176.297 175.510 -0.184 0.000 1.257 394 N CA 0.450 53.430 53.050 -0.117 0.000 1.043 394 N CB -0.007 38.450 38.487 -0.049 0.000 1.441 394 N HN 0.699 nan 8.380 nan 0.000 0.490 395 R N 1.740 122.103 120.500 -0.228 0.000 2.307 395 R HA 0.009 4.349 4.340 0.000 0.000 0.199 395 R C 0.554 176.690 176.300 -0.274 0.000 1.000 395 R CA 0.370 56.294 56.100 -0.292 0.000 1.023 395 R CB 0.345 30.454 30.300 -0.317 0.000 0.908 395 R HN 0.462 nan 8.270 nan 0.000 0.473 396 D N 0.436 120.701 120.400 -0.224 0.000 2.158 396 D HA -0.162 4.478 4.640 0.000 0.000 0.197 396 D C 0.618 176.681 176.300 -0.395 0.000 0.995 396 D CA 0.723 54.572 54.000 -0.252 0.000 0.846 396 D CB -0.392 40.310 40.800 -0.164 0.000 0.941 396 D HN 0.217 nan 8.370 nan 0.000 0.456 397 C N 1.612 120.734 119.300 -0.297 0.000 2.692 397 C HA -0.063 4.397 4.460 0.000 0.000 0.409 397 C C 1.149 175.918 174.990 -0.370 0.000 1.284 397 C CA -0.279 58.575 59.018 -0.274 0.000 1.909 397 C CB -0.348 27.318 27.740 -0.124 0.000 2.713 397 C HN 0.360 nan 8.230 nan 0.000 0.649 398 H N 2.843 121.859 119.070 -0.091 0.000 2.745 398 H HA 0.183 4.739 4.556 -0.000 0.000 0.235 398 H C -0.448 174.786 175.328 -0.156 0.000 1.815 398 H CA -0.309 55.672 56.048 -0.111 0.000 1.321 398 H CB -0.138 29.578 29.762 -0.076 0.000 1.716 398 H HN 0.337 nan 8.280 nan 0.000 0.546 399 L N 3.316 124.443 121.223 -0.160 0.000 2.456 399 L HA 0.018 4.358 4.340 0.000 0.000 0.277 399 L C 0.731 177.496 176.870 -0.174 0.000 1.124 399 L CA 0.258 54.980 54.840 -0.197 0.000 0.880 399 L CB 0.069 41.914 42.059 -0.357 0.000 1.192 399 L HN 0.099 nan 8.230 nan 0.000 0.463 400 K N 3.718 123.915 120.400 -0.339 0.000 2.174 400 K HA 0.409 4.729 4.320 0.000 0.000 0.275 400 K C -0.011 176.528 176.600 -0.101 0.000 1.015 400 K CA -0.643 55.421 56.287 -0.373 0.000 0.933 400 K CB 1.445 33.468 32.500 -0.796 0.000 1.025 400 K HN 0.314 nan 8.250 nan 0.000 0.463 401 R N 3.695 124.252 120.500 0.094 0.000 2.402 401 R HA 0.204 4.544 4.340 0.000 0.000 0.290 401 R C -1.753 174.595 176.300 0.079 0.000 1.321 401 R CA -1.090 55.113 56.100 0.172 0.000 1.283 401 R CB 0.512 30.950 30.300 0.229 0.000 1.111 401 R HN 0.329 nan 8.270 nan 0.000 0.578 402 P HA 0.022 nan 4.420 nan 0.000 0.236 402 P C -0.951 176.018 177.300 -0.552 0.000 1.177 402 P CA 0.663 63.643 63.100 -0.201 0.000 0.773 402 P CB 0.288 31.875 31.700 -0.188 0.000 0.878 403 Y N -0.551 119.799 120.300 0.084 0.000 2.492 403 Y HA 0.456 5.007 4.550 0.001 0.000 0.346 403 Y C 0.592 176.493 175.900 0.002 0.000 0.997 403 Y CA -0.670 57.447 58.100 0.027 0.000 1.025 403 Y CB 1.981 40.437 38.460 -0.008 0.000 1.263 403 Y HN -0.187 nan 8.280 nan 0.000 0.454 404 S N 0.962 116.744 115.700 0.136 0.000 2.806 404 S HA 0.722 5.192 4.470 0.000 0.000 0.306 404 S C -1.275 173.381 174.600 0.093 0.000 1.167 404 S CA -0.982 57.260 58.200 0.069 0.000 0.847 404 S CB 2.407 65.561 63.200 -0.078 0.000 1.216 404 S HN 0.824 nan 8.310 nan 0.000 0.532 405 H N 0.000 119.060 119.070 -0.017 0.000 2.539 405 H HA 0.000 4.556 4.556 0.000 0.000 0.296 405 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 405 H CB 0.000 29.733 29.762 -0.049 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496