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 1t60_1_U DATA FIRST_RESID 3 DATA SEQUENCE IGYLLVKHSQ TDQEPMcPVG MNKLWSGYSL LYFEGQEKAH NQDLGLAGSc DATA SEQUENCE LARFSTMPFL YcNPGDVcYY ASRNDKSYWL STTAPLPMMP VAEEDIRPYI DATA SEQUENCE SRcSVcEAPA VAIAVHSQDV SIPHcPAGWR SLWIGYSFLM HTAAGDEGGG DATA SEQUENCE QSLVSPGScL EDFRATPFIE cNGARGTcHY YANKYSFWLT TIPEQSFQGT DATA SEQUENCE PSADTLKAGL IRTHISRcQV cMKN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.152 176.117 0.058 0.000 1.063 3 I CA 0.000 61.324 61.300 0.041 0.000 1.566 3 I CB 0.000 38.022 38.000 0.037 0.000 1.214 4 G N 0.952 109.795 108.800 0.072 0.000 2.164 4 G HA2 -0.238 3.722 3.960 0.000 0.000 0.154 4 G HA3 -0.238 3.722 3.960 0.000 0.000 0.154 4 G C -0.133 174.812 174.900 0.074 0.000 1.014 4 G CA -0.102 45.037 45.100 0.065 0.000 0.683 4 G HN 0.531 nan 8.290 nan 0.000 0.500 5 Y N 1.480 121.787 120.300 0.012 0.000 2.425 5 Y HA 0.590 5.140 4.550 0.000 0.000 0.331 5 Y C 0.430 176.336 175.900 0.009 0.000 1.157 5 Y CA -0.116 57.994 58.100 0.015 0.000 1.372 5 Y CB 0.412 38.880 38.460 0.012 0.000 1.253 5 Y HN 0.146 nan 8.280 nan 0.000 0.536 6 L N 7.926 128.642 121.223 -0.845 0.000 2.313 6 L HA 0.340 4.680 4.340 0.000 0.000 0.283 6 L C -1.063 175.375 176.870 -0.721 0.000 1.013 6 L CA -1.165 53.340 54.840 -0.560 0.000 0.816 6 L CB 1.510 43.346 42.059 -0.372 0.000 1.236 6 L HN 0.572 nan 8.230 nan 0.000 0.419 7 L N 4.881 125.971 121.223 -0.222 0.000 2.260 7 L HA 0.439 4.779 4.340 0.000 0.000 0.289 7 L C -0.463 176.383 176.870 -0.039 0.000 1.057 7 L CA -0.023 54.842 54.840 0.041 0.000 0.811 7 L CB 1.390 43.577 42.059 0.212 0.000 1.184 7 L HN 0.265 nan 8.230 nan 0.000 0.429 8 V N 5.626 125.537 119.914 -0.003 0.000 2.427 8 V HA 0.479 4.599 4.120 0.000 0.000 0.286 8 V C 0.038 176.094 176.094 -0.063 0.000 1.034 8 V CA -0.752 61.484 62.300 -0.107 0.000 0.893 8 V CB 1.367 33.125 31.823 -0.109 0.000 0.982 8 V HN 0.660 nan 8.190 nan 0.000 0.452 9 K N 3.524 123.780 120.400 -0.239 0.000 2.345 9 K HA 0.531 4.851 4.320 0.000 0.000 0.255 9 K C -1.170 175.172 176.600 -0.429 0.000 0.934 9 K CA -0.803 55.312 56.287 -0.285 0.000 0.801 9 K CB 1.471 33.839 32.500 -0.220 0.000 1.137 9 K HN 0.715 nan 8.250 nan 0.000 0.424 10 H N 1.355 120.359 119.070 -0.111 0.000 2.511 10 H HA 0.055 4.611 4.556 0.000 0.000 0.328 10 H C 0.968 176.236 175.328 -0.100 0.000 1.044 10 H CA -0.188 55.829 56.048 -0.052 0.000 1.212 10 H CB 1.955 31.728 29.762 0.018 0.000 1.428 10 H HN 0.762 nan 8.280 nan 0.000 0.483 11 S N 2.309 118.016 115.700 0.010 0.000 2.428 11 S HA -0.134 4.336 4.470 0.000 0.000 0.230 11 S C 0.800 175.402 174.600 0.004 0.000 1.014 11 S CA 0.492 58.674 58.200 -0.030 0.000 0.957 11 S CB 0.078 63.256 63.200 -0.037 0.000 0.784 11 S HN 0.769 nan 8.310 nan 0.000 0.499 12 Q N 0.966 120.799 119.800 0.055 0.000 2.494 12 Q HA -0.159 4.181 4.340 0.000 0.000 0.266 12 Q C 0.061 176.078 176.000 0.029 0.000 1.053 12 Q CA 1.015 56.851 55.803 0.055 0.000 1.029 12 Q CB -2.495 26.267 28.738 0.039 0.000 1.423 12 Q HN 0.942 nan 8.270 nan 0.000 0.516 13 T N -4.448 110.116 114.554 0.017 0.000 2.812 13 T HA 0.379 4.729 4.350 0.000 0.000 0.294 13 T C 0.333 175.027 174.700 -0.010 0.000 1.159 13 T CA -0.299 61.796 62.100 -0.008 0.000 1.008 13 T CB 1.441 70.295 68.868 -0.023 0.000 1.289 13 T HN 0.074 nan 8.240 nan 0.000 0.514 14 D N -0.568 119.813 120.400 -0.030 0.000 2.336 14 D HA 0.100 4.740 4.640 0.000 0.000 0.229 14 D C 0.157 176.436 176.300 -0.035 0.000 1.061 14 D CA 0.143 54.125 54.000 -0.029 0.000 0.875 14 D CB 0.011 40.782 40.800 -0.047 0.000 0.904 14 D HN 0.359 nan 8.370 nan 0.000 0.525 15 Q N 0.881 120.657 119.800 -0.039 0.000 2.316 15 Q HA 0.225 4.565 4.340 0.000 0.000 0.264 15 Q C -0.688 175.277 176.000 -0.058 0.000 0.987 15 Q CA -0.635 55.141 55.803 -0.045 0.000 0.852 15 Q CB 1.985 30.701 28.738 -0.037 0.000 1.287 15 Q HN 0.240 nan 8.270 nan 0.000 0.448 16 E N 4.797 124.954 120.200 -0.071 0.000 2.465 16 E HA 0.052 4.402 4.350 0.000 0.000 0.260 16 E C -1.936 174.622 176.600 -0.071 0.000 0.980 16 E CA -1.277 55.073 56.400 -0.083 0.000 0.927 16 E CB 0.524 30.176 29.700 -0.079 0.000 0.934 16 E HN 0.309 nan 8.360 nan 0.000 0.459 17 P HA 0.045 nan 4.420 nan 0.000 0.274 17 P C -0.455 176.802 177.300 -0.072 0.000 1.231 17 P CA -0.316 62.734 63.100 -0.084 0.000 0.790 17 P CB 0.741 32.370 31.700 -0.118 0.000 0.951 18 M N 1.582 121.150 119.600 -0.054 0.000 2.180 18 M HA 0.134 4.614 4.480 0.000 0.000 0.358 18 M C -0.027 176.255 176.300 -0.030 0.000 1.233 18 M CA -0.222 55.056 55.300 -0.036 0.000 1.114 18 M CB 0.444 33.032 32.600 -0.020 0.000 1.594 18 M HN 0.418 nan 8.290 nan 0.000 0.467 19 c N 6.023 124.608 118.600 -0.026 0.000 2.652 19 c HA 0.295 4.865 4.570 0.000 0.000 0.412 19 c C -1.595 172.504 174.090 0.014 0.000 1.294 19 c CA -0.613 55.709 56.329 -0.012 0.000 2.127 19 c CB 0.010 42.508 42.510 -0.020 0.000 2.691 19 c HN 0.584 nan 8.230 nan 0.000 0.615 20 P HA 0.068 nan 4.420 nan 0.000 0.269 20 P C -0.332 176.989 177.300 0.034 0.000 1.217 20 P CA -0.094 63.037 63.100 0.052 0.000 0.783 20 P CB 0.335 32.084 31.700 0.081 0.000 0.898 21 V N 2.412 122.344 119.914 0.030 0.000 2.673 21 V HA 0.292 4.412 4.120 0.000 0.000 0.303 21 V C 1.369 177.475 176.094 0.021 0.000 1.046 21 V CA 1.951 64.264 62.300 0.022 0.000 1.126 21 V CB -0.378 31.456 31.823 0.019 0.000 0.934 21 V HN 0.962 nan 8.190 nan 0.000 0.487 22 G N 5.086 113.896 108.800 0.016 0.000 2.217 22 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 22 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 22 G C 0.114 175.024 174.900 0.017 0.000 0.990 22 G CA 0.319 45.428 45.100 0.015 0.000 0.627 22 G HN 0.760 nan 8.290 nan 0.000 0.522 23 M N 2.558 122.170 119.600 0.020 0.000 2.066 23 M HA 0.310 4.790 4.480 0.000 0.000 0.340 23 M C 0.064 176.369 176.300 0.008 0.000 1.053 23 M CA -0.786 54.526 55.300 0.019 0.000 0.983 23 M CB 1.165 33.783 32.600 0.029 0.000 1.520 23 M HN 0.408 nan 8.290 nan 0.000 0.428 24 N N 3.489 122.193 118.700 0.006 0.000 2.529 24 N HA 0.159 4.899 4.740 0.000 0.000 0.278 24 N C -0.901 174.602 175.510 -0.010 0.000 1.146 24 N CA -0.396 52.656 53.050 0.004 0.000 0.980 24 N CB 1.382 39.878 38.487 0.014 0.000 1.124 24 N HN 0.599 nan 8.380 nan 0.000 0.458 25 K N 2.559 122.952 120.400 -0.011 0.000 2.339 25 K HA 0.132 4.452 4.320 0.000 0.000 0.286 25 K C 0.829 177.432 176.600 0.006 0.000 1.050 25 K CA -0.428 55.840 56.287 -0.032 0.000 0.956 25 K CB 0.568 33.053 32.500 -0.024 0.000 0.990 25 K HN 0.597 nan 8.250 nan 0.000 0.475 26 L N 3.600 124.811 121.223 -0.021 0.000 2.127 26 L HA 0.115 4.455 4.340 0.000 0.000 0.203 26 L C 0.309 177.373 176.870 0.323 0.000 1.080 26 L CA 0.467 55.384 54.840 0.128 0.000 0.768 26 L CB -0.192 41.939 42.059 0.120 0.000 0.924 26 L HN 0.800 nan 8.230 nan 0.000 0.444 27 W N -1.829 119.476 121.300 0.008 0.000 3.057 27 W HA 0.487 5.147 4.660 -0.000 0.000 0.328 27 W C -1.243 175.275 176.519 -0.002 0.000 1.232 27 W CA -1.161 56.191 57.345 0.012 0.000 1.187 27 W CB 0.199 29.677 29.460 0.030 0.000 1.417 27 W HN -0.167 nan 8.180 nan 0.000 0.569 28 S N 1.036 116.898 115.700 0.270 0.000 2.638 28 S HA 1.009 5.479 4.470 0.000 0.000 0.302 28 S C -0.315 174.425 174.600 0.234 0.000 1.096 28 S CA -0.170 58.088 58.200 0.095 0.000 0.953 28 S CB 2.031 65.238 63.200 0.011 0.000 1.107 28 S HN 1.829 nan 8.310 nan 0.000 0.503 29 G N -0.137 108.698 108.800 0.060 0.000 2.529 29 G HA2 0.522 4.482 3.960 0.000 0.000 0.238 29 G HA3 0.522 4.482 3.960 0.000 0.000 0.238 29 G C -2.300 172.450 174.900 -0.250 0.000 1.207 29 G CA -0.698 44.438 45.100 0.059 0.000 0.928 29 G HN 0.616 nan 8.290 nan 0.000 0.495 30 Y N 0.560 121.077 120.300 0.360 0.000 2.446 30 Y HA 0.575 5.125 4.550 0.000 0.000 0.345 30 Y C 0.457 176.722 175.900 0.607 0.000 0.984 30 Y CA -0.719 57.618 58.100 0.395 0.000 1.058 30 Y CB 2.475 41.116 38.460 0.302 0.000 1.220 30 Y HN 0.301 nan 8.280 nan 0.000 0.455 31 S N 3.902 120.012 115.700 0.684 0.000 2.437 31 S HA 0.149 4.619 4.470 0.000 0.000 0.304 31 S C -0.493 174.459 174.600 0.588 0.000 1.167 31 S CA -0.349 58.212 58.200 0.602 0.000 1.106 31 S CB -0.362 63.086 63.200 0.413 0.000 1.099 31 S HN 0.447 nan 8.310 nan 0.000 0.524 32 L N 5.131 126.546 121.223 0.320 0.000 2.265 32 L HA 0.413 4.753 4.340 0.000 0.000 0.288 32 L C 0.458 177.197 176.870 -0.218 0.000 1.058 32 L CA -0.062 54.635 54.840 -0.238 0.000 0.809 32 L CB 0.855 42.695 42.059 -0.365 0.000 1.179 32 L HN 0.552 nan 8.230 nan 0.000 0.429 33 L N 6.010 127.077 121.223 -0.260 0.000 2.189 33 L HA 0.359 4.699 4.340 0.000 0.000 0.199 33 L C -0.516 176.314 176.870 -0.066 0.000 1.074 33 L CA 0.887 55.650 54.840 -0.129 0.000 0.783 33 L CB -0.090 41.920 42.059 -0.082 0.000 0.955 33 L HN 0.774 nan 8.230 nan 0.000 0.460 34 Y N -4.426 115.680 120.300 -0.324 0.000 2.702 34 Y HA 0.576 5.126 4.550 0.000 0.000 0.336 34 Y C -1.527 174.341 175.900 -0.054 0.000 1.203 34 Y CA -2.325 55.592 58.100 -0.304 0.000 1.072 34 Y CB -0.018 38.328 38.460 -0.190 0.000 1.327 34 Y HN -0.181 nan 8.280 nan 0.000 0.456 35 F N 1.206 121.199 119.950 0.072 0.000 2.470 35 F HA 0.643 5.170 4.527 0.000 0.000 0.329 35 F C -0.163 175.722 175.800 0.142 0.000 1.072 35 F CA -1.483 56.534 58.000 0.028 0.000 0.989 35 F CB 2.104 40.931 39.000 -0.287 0.000 1.193 35 F HN 0.677 nan 8.300 nan 0.000 0.481 36 E N 0.556 120.996 120.200 0.400 0.000 2.255 36 E HA 0.573 4.923 4.350 0.000 0.000 0.256 36 E C -0.872 175.883 176.600 0.259 0.000 0.887 36 E CA -0.414 56.184 56.400 0.329 0.000 0.782 36 E CB 1.336 31.277 29.700 0.403 0.000 1.214 36 E HN 0.815 nan 8.360 nan 0.000 0.417 37 G N 3.064 111.933 108.800 0.116 0.000 2.544 37 G HA2 0.258 4.218 3.960 0.000 0.000 0.313 37 G HA3 0.258 4.218 3.960 0.000 0.000 0.313 37 G C -0.305 174.599 174.900 0.006 0.000 1.316 37 G CA -0.340 44.810 45.100 0.083 0.000 0.944 37 G HN 0.480 nan 8.290 nan 0.000 0.489 38 Q N 0.682 120.464 119.800 -0.029 0.000 2.475 38 Q HA -0.185 4.155 4.340 0.000 0.000 0.280 38 Q C 0.385 176.379 176.000 -0.009 0.000 1.234 38 Q CA 1.249 57.014 55.803 -0.063 0.000 0.873 38 Q CB -1.449 27.220 28.738 -0.114 0.000 1.256 38 Q HN 1.114 nan 8.270 nan 0.000 0.475 39 E N -1.341 118.881 120.200 0.037 0.000 2.360 39 E HA -0.241 4.109 4.350 0.000 0.000 0.238 39 E C -0.229 176.406 176.600 0.058 0.000 1.186 39 E CA 1.631 58.070 56.400 0.064 0.000 0.719 39 E CB -0.561 29.164 29.700 0.041 0.000 1.236 39 E HN 0.380 nan 8.360 nan 0.000 0.386 40 K N 0.046 120.484 120.400 0.063 0.000 2.545 40 K HA 0.688 5.008 4.320 0.000 0.000 0.252 40 K C -0.779 175.877 176.600 0.092 0.000 0.948 40 K CA -0.154 56.159 56.287 0.044 0.000 0.827 40 K CB 1.355 33.860 32.500 0.008 0.000 1.128 40 K HN 0.126 nan 8.250 nan 0.000 0.429 41 A N 3.229 126.100 122.820 0.084 0.000 2.388 41 A HA 0.381 4.701 4.320 0.000 0.000 0.257 41 A C -1.027 176.619 177.584 0.104 0.000 1.095 41 A CA -0.061 52.063 52.037 0.145 0.000 0.791 41 A CB 0.116 19.070 19.000 -0.075 0.000 1.029 41 A HN 0.835 nan 8.150 nan 0.000 0.489 42 H N 2.140 121.246 119.070 0.060 0.000 2.906 42 H HA 0.361 4.917 4.556 0.000 0.000 0.324 42 H C -0.607 174.689 175.328 -0.053 0.000 0.973 42 H CA -0.610 55.419 56.048 -0.031 0.000 1.321 42 H CB 0.403 30.146 29.762 -0.031 0.000 1.535 42 H HN 0.739 nan 8.280 nan 0.000 0.518 43 N N 3.414 121.772 118.700 -0.570 0.000 2.476 43 N HA 0.197 4.937 4.740 0.000 0.000 0.275 43 N C -0.677 174.494 175.510 -0.565 0.000 1.190 43 N CA -0.691 52.079 53.050 -0.467 0.000 0.977 43 N CB 1.334 39.626 38.487 -0.326 0.000 1.200 43 N HN 0.560 nan 8.380 nan 0.000 0.515 44 Q N 0.887 120.476 119.800 -0.351 0.000 2.337 44 Q HA 0.184 4.524 4.340 0.000 0.000 0.266 44 Q C -1.053 174.874 176.000 -0.122 0.000 1.023 44 Q CA -0.569 55.092 55.803 -0.236 0.000 0.829 44 Q CB 1.850 30.462 28.738 -0.210 0.000 1.306 44 Q HN 0.507 nan 8.270 nan 0.000 0.449 45 D N 2.615 122.978 120.400 -0.062 0.000 2.371 45 D HA 0.030 4.670 4.640 0.000 0.000 0.256 45 D C 0.900 177.238 176.300 0.064 0.000 1.193 45 D CA 0.057 54.052 54.000 -0.008 0.000 0.881 45 D CB 0.836 41.642 40.800 0.010 0.000 1.143 45 D HN 0.532 nan 8.370 nan 0.000 0.473 46 L N 3.204 124.478 121.223 0.086 0.000 2.450 46 L HA -0.051 4.289 4.340 0.000 0.000 0.224 46 L C 2.089 179.151 176.870 0.320 0.000 1.149 46 L CA 1.005 55.955 54.840 0.183 0.000 0.816 46 L CB -0.058 42.065 42.059 0.107 0.000 0.932 46 L HN 0.501 nan 8.230 nan 0.000 0.449 47 G N -0.799 108.135 108.800 0.223 0.000 3.088 47 G HA2 0.277 4.237 3.960 0.000 0.000 0.217 47 G HA3 0.277 4.237 3.960 0.000 0.000 0.217 47 G C 0.527 175.512 174.900 0.143 0.000 1.159 47 G CA -0.261 44.975 45.100 0.226 0.000 0.760 47 G HN 0.090 nan 8.290 nan 0.000 0.550 48 L N -0.338 120.952 121.223 0.111 0.000 2.330 48 L HA 0.523 4.863 4.340 0.000 0.000 0.271 48 L C 1.668 178.570 176.870 0.053 0.000 1.013 48 L CA -0.990 53.880 54.840 0.050 0.000 0.816 48 L CB 1.938 44.029 42.059 0.053 0.000 1.287 48 L HN 0.016 nan 8.230 nan 0.000 0.435 49 A N 1.652 124.479 122.820 0.012 0.000 2.076 49 A HA -0.102 4.218 4.320 0.000 0.000 0.220 49 A C 1.972 179.695 177.584 0.232 0.000 1.160 49 A CA 1.766 53.830 52.037 0.044 0.000 0.653 49 A CB -0.882 18.131 19.000 0.023 0.000 0.801 49 A HN 1.015 nan 8.150 nan 0.000 0.455 50 G N -0.075 108.835 108.800 0.183 0.000 2.470 50 G HA2 -0.129 3.831 3.960 0.000 0.000 0.220 50 G HA3 -0.129 3.831 3.960 0.000 0.000 0.220 50 G C 1.674 176.667 174.900 0.154 0.000 1.121 50 G CA 1.370 46.576 45.100 0.176 0.000 0.766 50 G HN 0.887 nan 8.290 nan 0.000 0.553 51 S N -1.800 113.996 115.700 0.161 0.000 2.603 51 S HA 0.098 4.568 4.470 0.000 0.000 0.220 51 S C 0.804 175.604 174.600 0.334 0.000 0.967 51 S CA -0.029 58.280 58.200 0.182 0.000 0.920 51 S CB -0.322 63.004 63.200 0.210 0.000 0.773 51 S HN 0.186 nan 8.310 nan 0.000 0.529 52 c N 2.308 121.114 118.600 0.344 0.000 2.250 52 c HA 0.685 5.255 4.570 0.000 0.000 0.319 52 c C -0.404 174.039 174.090 0.589 0.000 1.124 52 c CA -1.138 55.436 56.329 0.409 0.000 1.527 52 c CB -0.914 41.702 42.510 0.175 0.000 2.001 52 c HN 0.637 nan 8.230 nan 0.000 0.435 53 L N 5.930 127.497 121.223 0.573 0.000 2.257 53 L HA 0.503 4.843 4.340 0.000 0.000 0.290 53 L C 1.315 178.519 176.870 0.557 0.000 1.044 53 L CA 0.408 55.575 54.840 0.544 0.000 0.810 53 L CB 1.291 43.716 42.059 0.611 0.000 1.193 53 L HN 0.801 nan 8.230 nan 0.000 0.425 54 A N 5.738 128.782 122.820 0.373 0.000 1.917 54 A HA -0.087 4.233 4.320 0.000 0.000 0.219 54 A C 1.029 178.857 177.584 0.406 0.000 1.182 54 A CA 1.307 53.536 52.037 0.320 0.000 0.633 54 A CB -0.271 18.761 19.000 0.055 0.000 0.819 54 A HN 0.690 nan 8.150 nan 0.000 0.448 55 R N -1.330 119.376 120.500 0.343 0.000 2.360 55 R HA 0.478 4.818 4.340 0.000 0.000 0.318 55 R C -1.117 175.339 176.300 0.260 0.000 0.950 55 R CA -0.555 55.716 56.100 0.285 0.000 0.837 55 R CB 1.206 31.599 30.300 0.155 0.000 1.165 55 R HN 0.362 nan 8.270 nan 0.000 0.458 56 F N 1.821 121.696 119.950 -0.125 0.000 2.380 56 F HA 0.414 4.941 4.527 0.000 0.000 0.325 56 F C 0.094 175.753 175.800 -0.235 0.000 1.136 56 F CA 0.415 58.168 58.000 -0.411 0.000 1.171 56 F CB 1.346 39.624 39.000 -1.203 0.000 1.230 56 F HN 0.434 nan 8.300 nan 0.000 0.554 57 S N 1.676 116.581 115.700 -1.325 0.000 2.578 57 S HA 0.188 4.658 4.470 0.000 0.000 0.285 57 S C 0.335 174.344 174.600 -0.984 0.000 1.126 57 S CA -0.134 57.556 58.200 -0.849 0.000 0.878 57 S CB 0.700 63.748 63.200 -0.253 0.000 1.091 57 S HN 0.979 nan 8.310 nan 0.000 0.450 58 T N 1.056 115.256 114.554 -0.591 0.000 2.929 58 T HA 0.041 4.391 4.350 0.000 0.000 0.271 58 T C 0.717 175.292 174.700 -0.209 0.000 1.085 58 T CA 1.122 63.050 62.100 -0.287 0.000 1.125 58 T CB -0.266 68.528 68.868 -0.124 0.000 0.874 58 T HN 0.444 nan 8.240 nan 0.000 0.494 59 M N 2.720 122.158 119.600 -0.269 0.000 1.986 59 M HA 0.402 4.882 4.480 0.000 0.000 0.247 59 M C -2.591 173.561 176.300 -0.248 0.000 0.851 59 M CA -3.278 51.781 55.300 -0.403 0.000 0.785 59 M CB 1.916 34.187 32.600 -0.548 0.000 1.554 59 M HN -0.204 nan 8.290 nan 0.000 0.361 60 P HA 0.123 nan 4.420 nan 0.000 0.249 60 P C -0.448 176.854 177.300 0.002 0.000 1.229 60 P CA 0.485 63.579 63.100 -0.009 0.000 0.788 60 P CB -0.292 31.534 31.700 0.210 0.000 1.072 61 F N 0.268 120.119 119.950 -0.164 0.000 2.664 61 F HA 0.739 5.266 4.527 0.000 0.000 0.329 61 F C -0.858 175.012 175.800 0.116 0.000 1.090 61 F CA -1.913 56.026 58.000 -0.102 0.000 0.978 61 F CB 0.479 39.275 39.000 -0.340 0.000 1.378 61 F HN -0.285 nan 8.300 nan 0.000 0.495 62 L N 0.252 121.696 121.223 0.368 0.000 2.322 62 L HA 0.869 5.209 4.340 0.000 0.000 0.252 62 L C -1.401 175.716 176.870 0.411 0.000 1.055 62 L CA -1.391 53.647 54.840 0.331 0.000 0.849 62 L CB 1.646 43.850 42.059 0.242 0.000 1.446 62 L HN 0.916 nan 8.230 nan 0.000 0.416 63 Y N -1.722 118.713 120.300 0.225 0.000 2.588 63 Y HA 0.911 5.461 4.550 0.000 0.000 0.343 63 Y C -1.223 174.772 175.900 0.159 0.000 1.065 63 Y CA -1.506 56.707 58.100 0.187 0.000 1.038 63 Y CB 1.514 40.089 38.460 0.192 0.000 1.297 63 Y HN 0.909 nan 8.280 nan 0.000 0.467 64 c N 2.317 121.059 118.600 0.237 0.000 2.994 64 c HA 0.728 5.298 4.570 0.000 0.000 0.304 64 c C -0.934 173.295 174.090 0.232 0.000 1.273 64 c CA -0.903 55.486 56.329 0.099 0.000 1.537 64 c CB 1.389 43.925 42.510 0.043 0.000 2.001 64 c HN 1.013 nan 8.230 nan 0.000 0.471 65 N N -0.330 118.468 118.700 0.164 0.000 2.381 65 N HA 0.589 5.329 4.740 0.000 0.000 0.294 65 N C -2.544 173.018 175.510 0.087 0.000 1.216 65 N CA -1.586 51.562 53.050 0.164 0.000 0.803 65 N CB 0.303 38.918 38.487 0.215 0.000 1.372 65 N HN 0.185 nan 8.380 nan 0.000 0.500 66 P HA -0.050 nan 4.420 nan 0.000 0.219 66 P C 1.039 178.358 177.300 0.032 0.000 1.144 66 P CA 1.380 64.506 63.100 0.044 0.000 0.806 66 P CB -0.097 31.628 31.700 0.041 0.000 0.771 67 G N -1.150 107.673 108.800 0.038 0.000 2.882 67 G HA2 -0.118 3.842 3.960 0.000 0.000 0.206 67 G HA3 -0.118 3.842 3.960 0.000 0.000 0.206 67 G C -0.024 174.874 174.900 -0.002 0.000 1.155 67 G CA 0.094 45.207 45.100 0.021 0.000 0.800 67 G HN 0.116 nan 8.290 nan 0.000 0.524 68 D N -1.303 119.094 120.400 -0.006 0.000 2.775 68 D HA -0.146 4.494 4.640 0.000 0.000 0.235 68 D C -0.247 176.014 176.300 -0.065 0.000 1.120 68 D CA 0.595 54.579 54.000 -0.027 0.000 0.708 68 D CB -1.368 39.418 40.800 -0.024 0.000 1.084 68 D HN 0.204 nan 8.370 nan 0.000 0.434 69 V N 0.281 120.144 119.914 -0.086 0.000 2.588 69 V HA 0.560 4.680 4.120 0.000 0.000 0.304 69 V C 0.409 176.347 176.094 -0.260 0.000 1.042 69 V CA -0.673 61.507 62.300 -0.200 0.000 0.877 69 V CB 2.381 34.080 31.823 -0.207 0.000 0.996 69 V HN 0.336 nan 8.190 nan 0.000 0.425 70 c N 4.190 122.571 118.600 -0.366 0.000 2.507 70 c HA 0.757 5.327 4.570 0.000 0.000 0.319 70 c C -0.911 172.879 174.090 -0.500 0.000 1.208 70 c CA -1.085 55.039 56.329 -0.342 0.000 1.619 70 c CB 1.131 43.538 42.510 -0.171 0.000 2.230 70 c HN 0.787 nan 8.230 nan 0.000 0.492 71 Y N 0.775 120.823 120.300 -0.420 0.000 2.376 71 Y HA 0.492 5.042 4.550 0.000 0.000 0.340 71 Y C -0.370 175.431 175.900 -0.164 0.000 0.965 71 Y CA -0.535 57.375 58.100 -0.316 0.000 1.078 71 Y CB 1.110 39.306 38.460 -0.440 0.000 1.193 71 Y HN 0.735 nan 8.280 nan 0.000 0.452 72 Y N 2.117 122.406 120.300 -0.017 0.000 2.335 72 Y HA 0.553 5.103 4.550 0.000 0.000 0.338 72 Y C 0.530 176.403 175.900 -0.046 0.000 0.977 72 Y CA -0.810 57.259 58.100 -0.052 0.000 1.114 72 Y CB 1.353 39.769 38.460 -0.073 0.000 1.182 72 Y HN 0.847 nan 8.280 nan 0.000 0.463 73 A N 3.664 125.993 122.820 -0.819 0.000 2.665 73 A HA -0.253 4.067 4.320 0.000 0.000 0.301 73 A C 0.510 177.916 177.584 -0.297 0.000 1.509 73 A CA 1.509 53.142 52.037 -0.675 0.000 0.789 73 A CB -2.084 16.348 19.000 -0.947 0.000 1.024 73 A HN 0.682 nan 8.150 nan 0.000 0.460 74 S N -1.757 113.856 115.700 -0.144 0.000 2.664 74 S HA 0.403 4.873 4.470 0.000 0.000 0.245 74 S C 0.681 175.229 174.600 -0.086 0.000 1.019 74 S CA 0.347 58.507 58.200 -0.067 0.000 0.996 74 S CB 0.337 63.573 63.200 0.059 0.000 0.878 74 S HN 0.800 nan 8.310 nan 0.000 0.493 75 R N 1.046 121.503 120.500 -0.071 0.000 2.892 75 R HA 0.389 4.729 4.340 0.000 0.000 0.093 75 R C -0.823 175.442 176.300 -0.059 0.000 0.584 75 R CA -0.336 55.731 56.100 -0.055 0.000 0.395 75 R CB 0.184 30.485 30.300 0.003 0.000 0.346 75 R HN 0.138 nan 8.270 nan 0.000 0.322 76 N N 0.310 118.985 118.700 -0.042 0.000 2.466 76 N HA 0.158 4.898 4.740 0.000 0.000 0.272 76 N C -1.500 174.000 175.510 -0.016 0.000 1.455 76 N CA -0.181 52.846 53.050 -0.039 0.000 0.875 76 N CB 0.737 39.205 38.487 -0.032 0.000 1.372 76 N HN 0.229 nan 8.380 nan 0.000 0.492 77 D N 1.435 121.828 120.400 -0.012 0.000 2.411 77 D HA 0.296 4.936 4.640 0.000 0.000 0.251 77 D C 0.223 176.538 176.300 0.024 0.000 1.201 77 D CA 0.392 54.430 54.000 0.063 0.000 0.996 77 D CB 1.153 42.056 40.800 0.171 0.000 1.101 77 D HN 0.245 nan 8.370 nan 0.000 0.504 78 K N -1.848 118.630 120.400 0.132 0.000 2.499 78 K HA 0.677 4.997 4.320 0.000 0.000 0.277 78 K C -1.253 175.437 176.600 0.149 0.000 1.025 78 K CA -0.932 55.379 56.287 0.039 0.000 0.900 78 K CB 1.547 34.010 32.500 -0.063 0.000 1.494 78 K HN 0.398 nan 8.250 nan 0.000 0.442 79 S N -0.359 115.346 115.700 0.009 0.000 2.569 79 S HA 0.622 5.092 4.470 0.000 0.000 0.280 79 S C -1.432 173.035 174.600 -0.221 0.000 1.111 79 S CA -0.778 57.492 58.200 0.116 0.000 0.887 79 S CB 0.690 64.106 63.200 0.359 0.000 1.095 79 S HN 0.555 nan 8.310 nan 0.000 0.476 80 Y N -0.127 119.962 120.300 -0.351 0.000 2.425 80 Y HA 0.680 5.230 4.550 0.000 0.000 0.344 80 Y C -1.158 174.495 175.900 -0.411 0.000 0.969 80 Y CA -0.539 57.397 58.100 -0.274 0.000 1.052 80 Y CB 1.683 39.761 38.460 -0.638 0.000 1.215 80 Y HN 0.802 nan 8.280 nan 0.000 0.451 81 W N 2.970 124.441 121.300 0.286 0.000 2.950 81 W HA 0.625 5.285 4.660 0.000 0.000 0.340 81 W C -1.204 175.466 176.519 0.253 0.000 1.139 81 W CA -0.957 56.547 57.345 0.266 0.000 1.188 81 W CB 1.005 30.657 29.460 0.320 0.000 1.426 81 W HN 0.213 nan 8.180 nan 0.000 0.531 82 L N 2.992 124.447 121.223 0.387 0.000 2.485 82 L HA 0.214 4.554 4.340 0.000 0.000 0.275 82 L C 0.913 177.964 176.870 0.302 0.000 1.207 82 L CA 0.423 55.424 54.840 0.270 0.000 0.855 82 L CB 0.453 42.578 42.059 0.111 0.000 1.114 82 L HN 0.655 nan 8.230 nan 0.000 0.485 83 S N 0.616 116.469 115.700 0.255 0.000 2.766 83 S HA 0.669 5.140 4.470 0.000 0.000 0.307 83 S C -0.091 174.612 174.600 0.171 0.000 1.121 83 S CA -0.491 57.854 58.200 0.242 0.000 0.980 83 S CB 1.901 65.291 63.200 0.316 0.000 1.159 83 S HN 0.681 nan 8.310 nan 0.000 0.546 84 T N -2.183 112.457 114.554 0.143 0.000 2.902 84 T HA 0.420 4.770 4.350 0.000 0.000 0.287 84 T C 1.253 175.975 174.700 0.037 0.000 1.048 84 T CA 0.150 62.283 62.100 0.055 0.000 0.941 84 T CB 0.018 68.876 68.868 -0.017 0.000 1.432 84 T HN 0.925 nan 8.240 nan 0.000 0.586 85 T N -1.984 112.558 114.554 -0.020 0.000 3.129 85 T HA 0.437 4.787 4.350 0.000 0.000 0.251 85 T C 0.983 175.640 174.700 -0.072 0.000 1.117 85 T CA -0.079 61.997 62.100 -0.039 0.000 1.034 85 T CB -0.912 67.930 68.868 -0.044 0.000 0.968 85 T HN 0.965 nan 8.240 nan 0.000 0.526 86 A N 3.726 126.471 122.820 -0.126 0.000 2.586 86 A HA 0.386 4.706 4.320 0.000 0.000 0.231 86 A C -1.557 175.984 177.584 -0.072 0.000 1.055 86 A CA -1.012 50.878 52.037 -0.245 0.000 0.756 86 A CB -0.289 18.249 19.000 -0.770 0.000 0.988 86 A HN 0.437 nan 8.150 nan 0.000 0.509 87 P HA 0.087 nan 4.420 nan 0.000 0.268 87 P C -0.499 176.869 177.300 0.113 0.000 1.204 87 P CA -0.278 62.828 63.100 0.010 0.000 0.768 87 P CB 0.418 32.121 31.700 0.005 0.000 0.842 88 L N 5.196 126.375 121.223 -0.073 0.000 2.660 88 L HA 0.051 4.391 4.340 0.000 0.000 0.272 88 L C -1.157 175.732 176.870 0.031 0.000 1.194 88 L CA -0.593 54.144 54.840 -0.171 0.000 0.945 88 L CB -1.255 40.599 42.059 -0.341 0.000 1.212 88 L HN 0.361 nan 8.230 nan 0.000 0.490 89 P HA 0.044 nan 4.420 nan 0.000 0.270 89 P C 0.680 178.051 177.300 0.119 0.000 1.223 89 P CA -0.490 62.673 63.100 0.106 0.000 0.785 89 P CB 0.666 32.365 31.700 -0.003 0.000 0.923 90 M N 0.087 119.718 119.600 0.051 0.000 2.349 90 M HA 0.175 4.655 4.480 0.000 0.000 0.266 90 M C 0.421 176.715 176.300 -0.010 0.000 1.076 90 M CA 1.439 56.761 55.300 0.037 0.000 1.126 90 M CB -0.959 31.644 32.600 0.005 0.000 1.392 90 M HN 0.269 nan 8.290 nan 0.000 0.440 91 M N 0.076 119.584 119.600 -0.153 0.000 2.631 91 M HA 0.553 5.033 4.480 0.000 0.000 0.288 91 M C -2.504 173.371 176.300 -0.708 0.000 1.260 91 M CA -1.775 53.283 55.300 -0.402 0.000 0.842 91 M CB 2.282 34.755 32.600 -0.213 0.000 1.743 91 M HN -0.274 nan 8.290 nan 0.000 0.461 92 P HA 0.058 nan 4.420 nan 0.000 0.267 92 P C -1.144 175.966 177.300 -0.316 0.000 1.200 92 P CA -0.344 62.383 63.100 -0.622 0.000 0.772 92 P CB 0.247 31.734 31.700 -0.355 0.000 0.855 93 V N -0.221 119.543 119.914 -0.251 0.000 2.472 93 V HA 0.832 4.952 4.120 0.000 0.000 0.290 93 V C -0.139 175.891 176.094 -0.108 0.000 1.037 93 V CA -1.154 61.045 62.300 -0.168 0.000 0.908 93 V CB 1.127 32.828 31.823 -0.202 0.000 0.985 93 V HN 0.582 nan 8.190 nan 0.000 0.454 94 A N 2.606 125.385 122.820 -0.068 0.000 2.337 94 A HA 0.751 5.071 4.320 0.000 0.000 0.329 94 A C 0.453 178.022 177.584 -0.025 0.000 1.146 94 A CA -0.034 51.976 52.037 -0.045 0.000 0.800 94 A CB 0.497 19.472 19.000 -0.043 0.000 1.220 94 A HN 1.178 nan 8.150 nan 0.000 0.472 95 E N -0.029 120.162 120.200 -0.015 0.000 3.428 95 E HA -0.379 3.971 4.350 0.000 0.000 0.443 95 E C 0.956 177.547 176.600 -0.014 0.000 1.604 95 E CA 1.849 58.246 56.400 -0.005 0.000 1.328 95 E CB -0.779 28.916 29.700 -0.008 0.000 1.408 95 E HN 0.815 nan 8.360 nan 0.000 0.437 96 E N 1.083 121.274 120.200 -0.015 0.000 2.209 96 E HA -0.150 4.200 4.350 0.000 0.000 0.196 96 E C 1.304 177.897 176.600 -0.012 0.000 0.993 96 E CA 1.663 58.051 56.400 -0.020 0.000 0.819 96 E CB -0.205 29.488 29.700 -0.013 0.000 0.745 96 E HN 0.297 nan 8.360 nan 0.000 0.477 97 D N -0.636 119.766 120.400 0.004 0.000 2.348 97 D HA -0.062 4.578 4.640 0.000 0.000 0.216 97 D C 1.604 177.963 176.300 0.099 0.000 0.970 97 D CA 0.419 54.445 54.000 0.044 0.000 0.889 97 D CB 0.019 40.838 40.800 0.033 0.000 0.912 97 D HN 0.352 nan 8.370 nan 0.000 0.524 98 I N 0.177 120.760 120.570 0.022 0.000 2.406 98 I HA -0.144 4.026 4.170 0.000 0.000 0.249 98 I C 2.542 178.650 176.117 -0.016 0.000 1.122 98 I CA 0.322 61.624 61.300 0.004 0.000 1.431 98 I CB -0.064 37.873 38.000 -0.105 0.000 1.087 98 I HN -0.116 nan 8.210 nan 0.000 0.424 99 R N 1.250 121.681 120.500 -0.115 0.000 2.134 99 R HA -0.213 4.127 4.340 0.000 0.000 0.248 99 R C -0.587 175.660 176.300 -0.088 0.000 1.143 99 R CA 2.188 58.194 56.100 -0.158 0.000 0.957 99 R CB -1.255 28.981 30.300 -0.108 0.000 0.867 99 R HN 0.248 nan 8.270 nan 0.000 0.441 100 P HA -0.104 nan 4.420 nan 0.000 0.228 100 P C 0.035 177.157 177.300 -0.296 0.000 1.151 100 P CA 1.170 64.154 63.100 -0.194 0.000 0.770 100 P CB 0.012 31.547 31.700 -0.274 0.000 0.786 101 Y N -1.528 118.742 120.300 -0.050 0.000 2.478 101 Y HA 0.106 4.656 4.550 0.000 0.000 0.261 101 Y C 1.092 176.985 175.900 -0.012 0.000 1.127 101 Y CA -0.218 57.879 58.100 -0.005 0.000 1.288 101 Y CB 0.143 38.606 38.460 0.006 0.000 1.084 101 Y HN -0.162 nan 8.280 nan 0.000 0.530 102 I N 0.227 120.813 120.570 0.027 0.000 2.325 102 I HA 0.099 4.269 4.170 0.000 0.000 0.291 102 I C 0.659 176.849 176.117 0.122 0.000 1.019 102 I CA -0.626 60.690 61.300 0.027 0.000 1.302 102 I CB 0.944 38.773 38.000 -0.285 0.000 1.401 102 I HN -0.094 nan 8.210 nan 0.000 0.485 103 S N 7.267 123.083 115.700 0.194 0.000 2.572 103 S HA 0.257 4.728 4.470 0.000 0.000 0.279 103 S C 0.269 174.980 174.600 0.185 0.000 1.341 103 S CA -0.351 57.954 58.200 0.175 0.000 1.043 103 S CB 0.464 63.786 63.200 0.203 0.000 0.887 103 S HN 0.436 nan 8.310 nan 0.000 0.516 104 R N 1.511 122.057 120.500 0.076 0.000 2.674 104 R HA 0.665 5.005 4.340 0.000 0.000 0.266 104 R C -0.234 176.073 176.300 0.012 0.000 1.016 104 R CA -0.542 55.535 56.100 -0.039 0.000 1.062 104 R CB 0.694 30.914 30.300 -0.133 0.000 1.142 104 R HN 0.887 nan 8.270 nan 0.000 0.517 105 c N -2.033 116.535 118.600 -0.053 0.000 3.241 105 c HA 0.835 5.405 4.570 0.000 0.000 0.312 105 c C -0.435 173.553 174.090 -0.170 0.000 1.350 105 c CA -0.863 55.388 56.329 -0.130 0.000 1.415 105 c CB 1.890 44.308 42.510 -0.153 0.000 1.770 105 c HN 0.667 nan 8.230 nan 0.000 0.466 106 S N -0.010 115.542 115.700 -0.247 0.000 2.541 106 S HA 0.746 5.216 4.470 0.000 0.000 0.280 106 S C -1.068 173.312 174.600 -0.367 0.000 1.112 106 S CA -0.477 57.567 58.200 -0.260 0.000 0.925 106 S CB 1.815 64.911 63.200 -0.174 0.000 1.067 106 S HN 0.832 nan 8.310 nan 0.000 0.479 107 V N 2.208 121.798 119.914 -0.539 0.000 2.357 107 V HA 0.423 4.543 4.120 0.000 0.000 0.284 107 V C -0.494 175.361 176.094 -0.398 0.000 1.018 107 V CA -0.576 61.346 62.300 -0.629 0.000 0.841 107 V CB 0.677 31.710 31.823 -1.316 0.000 0.991 107 V HN 1.055 nan 8.190 nan 0.000 0.437 108 c N 3.499 121.952 118.600 -0.246 0.000 2.379 108 c HA 0.538 5.108 4.570 0.000 0.000 0.323 108 c C 0.341 174.378 174.090 -0.089 0.000 1.262 108 c CA -1.017 55.235 56.329 -0.128 0.000 1.581 108 c CB 0.882 43.357 42.510 -0.058 0.000 2.221 108 c HN 0.908 nan 8.230 nan 0.000 0.497 109 E N 1.921 122.091 120.200 -0.050 0.000 2.328 109 E HA 0.427 4.777 4.350 0.000 0.000 0.265 109 E C 0.077 176.693 176.600 0.026 0.000 1.057 109 E CA 0.286 56.677 56.400 -0.015 0.000 0.916 109 E CB 0.384 30.086 29.700 0.004 0.000 0.993 109 E HN 0.824 nan 8.360 nan 0.000 0.446 110 A N 5.633 128.495 122.820 0.070 0.000 2.303 110 A HA 0.506 4.826 4.320 0.000 0.000 0.317 110 A C -1.767 175.879 177.584 0.103 0.000 1.149 110 A CA -1.401 50.717 52.037 0.135 0.000 0.822 110 A CB 0.744 19.945 19.000 0.335 0.000 1.131 110 A HN 0.673 nan 8.150 nan 0.000 0.493 111 P HA 0.150 nan 4.420 nan 0.000 0.221 111 P C 0.274 177.565 177.300 -0.014 0.000 1.150 111 P CA 1.771 64.878 63.100 0.012 0.000 0.800 111 P CB 0.270 31.963 31.700 -0.011 0.000 0.787 112 A N -2.391 120.415 122.820 -0.023 0.000 2.467 112 A HA 0.462 4.782 4.320 0.000 0.000 0.301 112 A C -1.127 176.321 177.584 -0.227 0.000 1.126 112 A CA -0.557 51.414 52.037 -0.110 0.000 0.632 112 A CB 0.357 19.228 19.000 -0.216 0.000 1.331 112 A HN -0.223 nan 8.150 nan 0.000 0.482 113 V N 0.447 120.131 119.914 -0.383 0.000 2.843 113 V HA 0.485 4.605 4.120 0.000 0.000 0.305 113 V C 0.795 176.497 176.094 -0.654 0.000 1.065 113 V CA 0.694 62.535 62.300 -0.764 0.000 1.116 113 V CB 1.032 32.650 31.823 -0.342 0.000 0.968 113 V HN 1.550 nan 8.190 nan 0.000 0.487 114 A N 5.816 128.054 122.820 -0.971 0.000 2.365 114 A HA 0.947 5.267 4.320 0.000 0.000 0.318 114 A C -0.661 176.854 177.584 -0.115 0.000 1.091 114 A CA -0.638 51.220 52.037 -0.299 0.000 0.763 114 A CB 1.288 20.189 19.000 -0.165 0.000 1.248 114 A HN 0.961 nan 8.150 nan 0.000 0.442 115 I N -1.982 118.561 120.570 -0.044 0.000 3.264 115 I HA 0.945 5.115 4.170 0.000 0.000 0.315 115 I C -0.289 175.718 176.117 -0.183 0.000 1.154 115 I CA -1.309 59.931 61.300 -0.100 0.000 0.962 115 I CB 2.186 40.069 38.000 -0.195 0.000 1.265 115 I HN 0.749 nan 8.210 nan 0.000 0.463 116 A N 2.138 124.860 122.820 -0.163 0.000 2.355 116 A HA 0.865 5.185 4.320 0.000 0.000 0.324 116 A C -0.630 176.776 177.584 -0.296 0.000 1.117 116 A CA -0.582 51.309 52.037 -0.244 0.000 0.785 116 A CB 1.654 20.572 19.000 -0.136 0.000 1.254 116 A HN 1.166 nan 8.150 nan 0.000 0.453 117 V N -0.150 119.513 119.914 -0.419 0.000 2.823 117 V HA 0.720 4.840 4.120 0.000 0.000 0.312 117 V C -0.758 175.030 176.094 -0.510 0.000 1.072 117 V CA -0.722 61.376 62.300 -0.336 0.000 0.937 117 V CB 1.717 33.390 31.823 -0.251 0.000 1.013 117 V HN 0.885 nan 8.190 nan 0.000 0.430 118 H N 2.480 121.521 119.070 -0.048 0.000 2.589 118 H HA 0.430 4.986 4.556 0.000 0.000 0.351 118 H C 0.554 175.864 175.328 -0.031 0.000 1.074 118 H CA 0.136 56.174 56.048 -0.016 0.000 1.203 118 H CB 2.449 32.219 29.762 0.014 0.000 1.558 118 H HN 0.888 nan 8.280 nan 0.000 0.522 119 S N 1.672 117.408 115.700 0.060 0.000 2.470 119 S HA -0.084 4.386 4.470 0.000 0.000 0.222 119 S C 0.642 175.254 174.600 0.020 0.000 1.024 119 S CA 0.062 58.266 58.200 0.007 0.000 0.931 119 S CB 0.144 63.321 63.200 -0.038 0.000 0.791 119 S HN 0.735 nan 8.310 nan 0.000 0.513 120 Q N 1.120 120.952 119.800 0.053 0.000 2.475 120 Q HA -0.169 4.171 4.340 0.000 0.000 0.280 120 Q C -0.740 175.256 176.000 -0.006 0.000 1.234 120 Q CA 1.118 56.939 55.803 0.031 0.000 0.873 120 Q CB -1.627 27.119 28.738 0.013 0.000 1.256 120 Q HN 0.801 nan 8.270 nan 0.000 0.475 121 D N -1.882 118.512 120.400 -0.009 0.000 2.599 121 D HA 0.193 4.833 4.640 0.000 0.000 0.252 121 D C 0.570 176.850 176.300 -0.033 0.000 1.232 121 D CA -0.411 53.569 54.000 -0.034 0.000 0.819 121 D CB 1.854 42.629 40.800 -0.042 0.000 1.401 121 D HN -0.117 nan 8.370 nan 0.000 0.429 122 V N 0.939 120.829 119.914 -0.040 0.000 2.594 122 V HA -0.124 3.996 4.120 0.000 0.000 0.253 122 V C 1.281 177.350 176.094 -0.042 0.000 1.069 122 V CA 1.752 64.031 62.300 -0.034 0.000 1.082 122 V CB -0.586 31.218 31.823 -0.030 0.000 0.680 122 V HN 0.563 nan 8.190 nan 0.000 0.469 123 S N 0.043 115.710 115.700 -0.054 0.000 2.580 123 S HA 0.451 4.921 4.470 0.000 0.000 0.274 123 S C -0.299 174.252 174.600 -0.082 0.000 1.329 123 S CA -0.574 57.584 58.200 -0.069 0.000 1.036 123 S CB 0.792 63.938 63.200 -0.092 0.000 0.919 123 S HN 0.246 nan 8.310 nan 0.000 0.515 124 I N 3.811 124.335 120.570 -0.077 0.000 2.471 124 I HA 0.225 4.395 4.170 0.000 0.000 0.286 124 I C -1.741 174.321 176.117 -0.090 0.000 1.079 124 I CA -2.038 59.220 61.300 -0.070 0.000 1.398 124 I CB 0.506 38.489 38.000 -0.030 0.000 1.403 124 I HN 0.520 nan 8.210 nan 0.000 0.530 125 P HA 0.052 nan 4.420 nan 0.000 0.271 125 P C -0.662 176.627 177.300 -0.018 0.000 1.220 125 P CA 0.187 63.224 63.100 -0.104 0.000 0.768 125 P CB 0.300 31.938 31.700 -0.104 0.000 0.848 126 H N 0.687 119.712 119.070 -0.076 0.000 2.707 126 H HA 0.132 4.688 4.556 0.000 0.000 0.359 126 H C 0.458 175.727 175.328 -0.099 0.000 1.113 126 H CA -0.775 55.231 56.048 -0.070 0.000 1.422 126 H CB 0.614 30.346 29.762 -0.049 0.000 1.443 126 H HN 0.460 nan 8.280 nan 0.000 0.591 127 c N 4.241 122.858 118.600 0.030 0.000 2.652 127 c HA 0.097 4.667 4.570 0.000 0.000 0.412 127 c C -1.514 172.540 174.090 -0.060 0.000 1.294 127 c CA -1.086 55.210 56.329 -0.054 0.000 2.127 127 c CB -0.303 42.207 42.510 -0.000 0.000 2.691 127 c HN 0.659 nan 8.230 nan 0.000 0.615 128 P HA 0.208 nan 4.420 nan 0.000 0.270 128 P C -0.691 176.662 177.300 0.089 0.000 1.223 128 P CA 0.105 63.101 63.100 -0.173 0.000 0.785 128 P CB 0.380 31.744 31.700 -0.561 0.000 0.923 129 A N 2.079 124.965 122.820 0.109 0.000 2.545 129 A HA 0.413 4.733 4.320 0.000 0.000 0.253 129 A C 1.400 179.138 177.584 0.257 0.000 1.074 129 A CA 0.800 52.921 52.037 0.139 0.000 0.760 129 A CB -1.500 17.550 19.000 0.083 0.000 1.005 129 A HN 0.878 nan 8.150 nan 0.000 0.506 130 G N 0.945 109.854 108.800 0.182 0.000 2.159 130 G HA2 -0.199 3.761 3.960 0.000 0.000 0.227 130 G HA3 -0.199 3.761 3.960 0.000 0.000 0.227 130 G C -0.365 174.535 174.900 0.000 0.000 0.986 130 G CA 0.125 45.274 45.100 0.081 0.000 0.651 130 G HN 0.818 nan 8.290 nan 0.000 0.523 131 W N 0.902 122.168 121.300 -0.057 0.000 2.761 131 W HA 0.783 5.443 4.660 0.000 0.000 0.340 131 W C 0.532 177.009 176.519 -0.070 0.000 1.072 131 W CA -1.128 56.175 57.345 -0.071 0.000 1.215 131 W CB 0.977 30.388 29.460 -0.083 0.000 1.420 131 W HN 0.370 nan 8.180 nan 0.000 0.519 132 R N 0.729 121.306 120.500 0.128 0.000 2.664 132 R HA 0.771 5.111 4.340 0.000 0.000 0.286 132 R C -0.115 176.213 176.300 0.045 0.000 0.967 132 R CA -0.855 55.280 56.100 0.058 0.000 0.933 132 R CB 1.819 32.128 30.300 0.016 0.000 1.146 132 R HN 0.319 nan 8.270 nan 0.000 0.468 133 S N 1.961 117.673 115.700 0.019 0.000 2.549 133 S HA 0.163 4.633 4.470 0.000 0.000 0.279 133 S C 0.700 175.307 174.600 0.012 0.000 1.321 133 S CA -0.625 57.572 58.200 -0.006 0.000 1.054 133 S CB 0.386 63.586 63.200 0.001 0.000 0.899 133 S HN 0.696 nan 8.310 nan 0.000 0.497 134 L N 3.087 124.293 121.223 -0.029 0.000 2.467 134 L HA 0.426 4.766 4.340 0.000 0.000 0.213 134 L C -0.073 176.973 176.870 0.294 0.000 1.053 134 L CA -0.135 54.754 54.840 0.083 0.000 0.847 134 L CB 0.231 42.282 42.059 -0.013 0.000 1.075 134 L HN 0.892 nan 8.230 nan 0.000 0.479 135 W N 0.304 121.631 121.300 0.045 0.000 3.064 135 W HA 0.512 5.172 4.660 0.000 0.000 0.328 135 W C -1.903 174.636 176.519 0.034 0.000 1.210 135 W CA -1.803 55.569 57.345 0.045 0.000 1.178 135 W CB -0.113 29.385 29.460 0.062 0.000 1.416 135 W HN -0.062 nan 8.180 nan 0.000 0.568 136 I N 0.771 121.570 120.570 0.380 0.000 2.846 136 I HA 1.106 5.276 4.170 0.000 0.000 0.307 136 I C 0.152 176.451 176.117 0.304 0.000 1.053 136 I CA -0.709 60.715 61.300 0.206 0.000 1.050 136 I CB 2.005 40.048 38.000 0.073 0.000 1.239 136 I HN 1.111 nan 8.210 nan 0.000 0.439 137 G N 2.080 110.967 108.800 0.146 0.000 2.510 137 G HA2 0.475 4.435 3.960 0.000 0.000 0.277 137 G HA3 0.475 4.435 3.960 0.000 0.000 0.277 137 G C -2.237 172.599 174.900 -0.107 0.000 1.223 137 G CA -0.632 44.568 45.100 0.167 0.000 0.887 137 G HN 0.585 nan 8.290 nan 0.000 0.485 138 Y N 0.321 120.857 120.300 0.392 0.000 2.468 138 Y HA 0.600 5.150 4.550 0.000 0.000 0.342 138 Y C 0.535 176.841 175.900 0.677 0.000 1.021 138 Y CA -0.854 57.519 58.100 0.455 0.000 1.079 138 Y CB 2.399 41.085 38.460 0.377 0.000 1.226 138 Y HN 0.289 nan 8.280 nan 0.000 0.460 139 S N 3.345 119.504 115.700 0.766 0.000 2.503 139 S HA 0.082 4.552 4.470 0.000 0.000 0.317 139 S C -0.749 174.256 174.600 0.674 0.000 1.162 139 S CA -0.259 58.347 58.200 0.677 0.000 1.124 139 S CB -0.872 62.614 63.200 0.476 0.000 1.207 139 S HN 0.413 nan 8.310 nan 0.000 0.538 140 F N 4.806 124.890 119.950 0.222 0.000 2.413 140 F HA 0.373 4.900 4.527 0.000 0.000 0.359 140 F C 0.425 176.099 175.800 -0.209 0.000 1.122 140 F CA -1.368 56.400 58.000 -0.386 0.000 1.160 140 F CB 0.462 39.189 39.000 -0.456 0.000 1.146 140 F HN 0.404 nan 8.300 nan 0.000 0.514 141 L N 6.965 127.924 121.223 -0.440 0.000 2.185 141 L HA 0.364 4.704 4.340 0.000 0.000 0.198 141 L C 0.199 176.710 176.870 -0.598 0.000 1.079 141 L CA 1.334 55.926 54.840 -0.413 0.000 0.780 141 L CB -0.187 41.764 42.059 -0.180 0.000 0.955 141 L HN 0.694 nan 8.230 nan 0.000 0.462 142 M N -2.276 116.978 119.600 -0.577 0.000 3.213 142 M HA 0.445 4.925 4.480 0.000 0.000 0.278 142 M C -1.610 174.551 176.300 -0.232 0.000 1.332 142 M CA -0.824 54.125 55.300 -0.585 0.000 0.810 142 M CB 2.292 34.503 32.600 -0.648 0.000 1.676 142 M HN 0.182 nan 8.290 nan 0.000 0.463 143 H N -1.317 117.601 119.070 -0.252 0.000 3.042 143 H HA 0.772 5.328 4.556 0.000 0.000 0.346 143 H C -2.042 173.278 175.328 -0.013 0.000 1.294 143 H CA -0.318 55.782 56.048 0.087 0.000 1.141 143 H CB 1.698 31.367 29.762 -0.155 0.000 1.872 143 H HN 1.019 nan 8.280 nan 0.000 0.541 144 T N -1.453 113.338 114.554 0.395 0.000 2.883 144 T HA 0.832 5.182 4.350 0.000 0.000 0.301 144 T C -0.289 174.664 174.700 0.422 0.000 1.158 144 T CA -0.018 62.231 62.100 0.249 0.000 1.007 144 T CB 2.296 71.328 68.868 0.274 0.000 1.186 144 T HN 1.075 nan 8.240 nan 0.000 0.499 145 A N 1.367 124.369 122.820 0.303 0.000 2.363 145 A HA 0.976 5.296 4.320 0.000 0.000 0.180 145 A C 0.642 178.366 177.584 0.233 0.000 1.219 145 A CA -0.131 52.115 52.037 0.347 0.000 1.864 145 A CB -0.329 18.971 19.000 0.501 0.000 2.313 145 A HN 1.834 nan 8.150 nan 0.000 0.894 146 A N -0.082 122.900 122.820 0.269 0.000 2.540 146 A HA 0.490 4.810 4.320 0.000 0.000 0.239 146 A C 1.602 179.264 177.584 0.129 0.000 1.061 146 A CA 1.242 53.384 52.037 0.175 0.000 0.758 146 A CB -1.277 17.849 19.000 0.211 0.000 0.991 146 A HN 2.694 nan 8.150 nan 0.000 0.502 147 G N 2.501 111.351 108.800 0.083 0.000 2.611 147 G HA2 -0.337 3.623 3.960 0.000 0.000 0.301 147 G HA3 -0.337 3.623 3.960 0.000 0.000 0.301 147 G C 0.264 175.209 174.900 0.075 0.000 1.233 147 G CA 1.312 46.452 45.100 0.066 0.000 0.993 147 G HN 1.833 nan 8.290 nan 0.000 0.553 148 D N 0.330 120.760 120.400 0.050 0.000 2.501 148 D HA 0.314 4.954 4.640 0.000 0.000 0.224 148 D C 0.425 176.715 176.300 -0.017 0.000 1.202 148 D CA 0.041 54.061 54.000 0.034 0.000 0.829 148 D CB 0.226 41.034 40.800 0.012 0.000 1.023 148 D HN 0.417 nan 8.370 nan 0.000 0.499 149 E N 0.365 120.566 120.200 0.001 0.000 2.373 149 E HA 0.590 4.940 4.350 0.000 0.000 0.263 149 E C 0.791 177.291 176.600 -0.165 0.000 1.073 149 E CA 0.015 56.381 56.400 -0.057 0.000 0.894 149 E CB 1.515 31.244 29.700 0.050 0.000 1.008 149 E HN 0.366 nan 8.360 nan 0.000 0.420 150 G N -0.502 108.022 108.800 -0.459 0.000 2.512 150 G HA2 0.470 4.430 3.960 0.000 0.000 0.181 150 G HA3 0.470 4.430 3.960 0.000 0.000 0.181 150 G C -0.348 173.890 174.900 -1.103 0.000 1.173 150 G CA 0.143 44.729 45.100 -0.857 0.000 0.988 150 G HN 0.800 nan 8.290 nan 0.000 0.485 151 G N -2.126 105.843 108.800 -1.385 0.000 2.348 151 G HA2 0.829 4.789 3.960 0.000 0.000 0.296 151 G HA3 0.829 4.789 3.960 0.000 0.000 0.296 151 G C -0.398 173.845 174.900 -1.096 0.000 1.258 151 G CA 0.833 45.308 45.100 -1.041 0.000 0.868 151 G HN 2.202 nan 8.290 nan 0.000 0.488 152 G N -1.460 106.956 108.800 -0.639 0.000 2.623 152 G HA2 0.585 4.545 3.960 0.000 0.000 0.290 152 G HA3 0.585 4.545 3.960 0.000 0.000 0.290 152 G C -1.705 172.988 174.900 -0.346 0.000 1.437 152 G CA -0.468 44.317 45.100 -0.526 0.000 0.798 152 G HN 0.512 nan 8.290 nan 0.000 0.488 153 Q N -0.177 119.412 119.800 -0.351 0.000 2.215 153 Q HA 0.615 4.955 4.340 0.000 0.000 0.256 153 Q C -0.051 175.857 176.000 -0.154 0.000 0.972 153 Q CA -0.773 54.905 55.803 -0.208 0.000 0.889 153 Q CB 1.740 30.373 28.738 -0.176 0.000 1.281 153 Q HN 0.537 nan 8.270 nan 0.000 0.456 154 S N 1.085 116.742 115.700 -0.072 0.000 2.465 154 S HA 0.218 4.688 4.470 0.000 0.000 0.279 154 S C 1.152 175.751 174.600 -0.002 0.000 1.201 154 S CA -0.459 57.714 58.200 -0.046 0.000 1.053 154 S CB 0.088 63.281 63.200 -0.011 0.000 0.953 154 S HN 0.591 nan 8.310 nan 0.000 0.488 155 L N 4.867 126.070 121.223 -0.033 0.000 2.353 155 L HA -0.014 4.326 4.340 0.000 0.000 0.220 155 L C 2.131 179.116 176.870 0.193 0.000 1.133 155 L CA 0.605 55.453 54.840 0.014 0.000 0.798 155 L CB -0.324 41.641 42.059 -0.158 0.000 0.922 155 L HN 0.633 nan 8.230 nan 0.000 0.445 156 V N -1.718 118.250 119.914 0.090 0.000 3.608 156 V HA 0.060 4.180 4.120 0.000 0.000 0.269 156 V C 1.189 177.323 176.094 0.067 0.000 1.245 156 V CA 0.154 62.491 62.300 0.062 0.000 1.138 156 V CB 0.529 32.364 31.823 0.019 0.000 0.841 156 V HN 0.338 nan 8.190 nan 0.000 0.451 157 S N 0.030 115.791 115.700 0.102 0.000 2.585 157 S HA 0.380 4.850 4.470 0.000 0.000 0.277 157 S C -1.405 173.290 174.600 0.159 0.000 1.241 157 S CA -1.050 57.226 58.200 0.127 0.000 1.041 157 S CB 1.516 64.789 63.200 0.121 0.000 0.987 157 S HN 0.219 nan 8.310 nan 0.000 0.512 158 P HA 0.028 nan 4.420 nan 0.000 0.221 158 P C 1.335 178.865 177.300 0.384 0.000 1.145 158 P CA 0.881 64.113 63.100 0.220 0.000 0.795 158 P CB -0.143 31.707 31.700 0.249 0.000 0.775 159 G N -0.071 108.921 108.800 0.320 0.000 2.498 159 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 159 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 159 G C 1.371 176.461 174.900 0.316 0.000 1.119 159 G CA 0.927 46.219 45.100 0.319 0.000 0.766 159 G HN 0.421 nan 8.290 nan 0.000 0.552 160 S N -1.974 113.901 115.700 0.292 0.000 2.605 160 S HA 0.172 4.642 4.470 0.000 0.000 0.217 160 S C 0.585 175.468 174.600 0.472 0.000 0.958 160 S CA -0.237 58.144 58.200 0.302 0.000 0.919 160 S CB -0.164 63.163 63.200 0.213 0.000 0.780 160 S HN 0.164 nan 8.310 nan 0.000 0.507 161 c N 2.709 121.595 118.600 0.476 0.000 2.647 161 c HA 0.572 5.142 4.570 0.000 0.000 0.273 161 c C -0.310 174.154 174.090 0.624 0.000 1.088 161 c CA -1.115 55.524 56.329 0.518 0.000 1.529 161 c CB -1.336 41.372 42.510 0.330 0.000 1.810 161 c HN 0.623 nan 8.230 nan 0.000 0.422 162 L N 5.383 126.950 121.223 0.574 0.000 2.305 162 L HA 0.323 4.663 4.340 0.000 0.000 0.281 162 L C 1.413 178.565 176.870 0.470 0.000 1.085 162 L CA 0.025 55.137 54.840 0.453 0.000 0.813 162 L CB 1.104 43.381 42.059 0.362 0.000 1.157 162 L HN 0.664 nan 8.230 nan 0.000 0.436 163 E N 1.479 121.843 120.200 0.274 0.000 2.051 163 E HA -0.146 4.204 4.350 0.000 0.000 0.192 163 E C -0.387 176.413 176.600 0.333 0.000 0.991 163 E CA 1.183 57.736 56.400 0.255 0.000 0.799 163 E CB 0.077 29.794 29.700 0.028 0.000 0.748 163 E HN 0.686 nan 8.360 nan 0.000 0.449 164 D N 0.455 120.990 120.400 0.225 0.000 2.373 164 D HA 0.156 4.796 4.640 0.000 0.000 0.227 164 D C -0.781 175.601 176.300 0.136 0.000 1.091 164 D CA -0.347 53.751 54.000 0.163 0.000 0.840 164 D CB 0.443 41.284 40.800 0.068 0.000 1.060 164 D HN -0.011 nan 8.370 nan 0.000 0.502 165 F N 2.878 122.730 119.950 -0.163 0.000 2.518 165 F HA 0.416 4.943 4.527 0.000 0.000 0.359 165 F C -0.010 175.634 175.800 -0.260 0.000 1.118 165 F CA -0.025 57.715 58.000 -0.433 0.000 1.287 165 F CB 0.478 38.795 39.000 -1.138 0.000 1.132 165 F HN 0.170 nan 8.300 nan 0.000 0.587 166 R N 3.517 123.281 120.500 -1.226 0.000 2.584 166 R HA 0.510 4.850 4.340 0.000 0.000 0.276 166 R C 0.291 176.079 176.300 -0.853 0.000 1.046 166 R CA -0.021 55.586 56.100 -0.821 0.000 0.906 166 R CB 1.750 31.885 30.300 -0.275 0.000 1.215 166 R HN 0.736 nan 8.270 nan 0.000 0.449 167 A N 0.960 123.439 122.820 -0.568 0.000 1.969 167 A HA -0.011 4.309 4.320 0.000 0.000 0.218 167 A C 0.367 177.964 177.584 0.022 0.000 1.169 167 A CA 1.335 53.263 52.037 -0.181 0.000 0.635 167 A CB 0.161 19.131 19.000 -0.049 0.000 0.810 167 A HN 0.535 nan 8.150 nan 0.000 0.445 168 T N 0.790 115.319 114.554 -0.042 0.000 3.226 168 T HA 0.363 4.713 4.350 0.000 0.000 0.378 168 T C -2.373 172.357 174.700 0.051 0.000 1.380 168 T CA -0.808 61.296 62.100 0.006 0.000 1.396 168 T CB 1.531 70.369 68.868 -0.050 0.000 1.044 168 T HN 0.261 nan 8.240 nan 0.000 0.586 169 P HA 0.134 nan 4.420 nan 0.000 0.249 169 P C -0.219 177.253 177.300 0.288 0.000 1.241 169 P CA 0.085 63.256 63.100 0.118 0.000 0.781 169 P CB -0.286 31.355 31.700 -0.098 0.000 1.088 170 F N -1.550 118.494 119.950 0.158 0.000 2.645 170 F HA 0.690 5.217 4.527 0.000 0.000 0.310 170 F C -1.353 174.510 175.800 0.105 0.000 1.102 170 F CA -2.278 55.817 58.000 0.158 0.000 0.952 170 F CB 0.828 39.908 39.000 0.133 0.000 1.326 170 F HN -0.307 nan 8.300 nan 0.000 0.456 171 I N 1.191 121.805 120.570 0.073 0.000 2.740 171 I HA 0.436 4.606 4.170 0.000 0.000 0.303 171 I C -1.238 174.904 176.117 0.041 0.000 1.044 171 I CA -0.704 60.416 61.300 -0.300 0.000 1.064 171 I CB 2.105 39.861 38.000 -0.406 0.000 1.249 171 I HN 0.947 nan 8.210 nan 0.000 0.433 172 E N 6.003 126.132 120.200 -0.118 0.000 2.175 172 E HA 0.406 4.756 4.350 0.000 0.000 0.278 172 E C -1.789 174.717 176.600 -0.157 0.000 0.969 172 E CA -0.628 55.609 56.400 -0.271 0.000 0.796 172 E CB 1.357 30.996 29.700 -0.101 0.000 1.104 172 E HN 0.629 nan 8.360 nan 0.000 0.395 173 c N 4.365 122.859 118.600 -0.177 0.000 2.345 173 c HA 0.340 4.910 4.570 0.000 0.000 0.323 173 c C 0.072 174.119 174.090 -0.072 0.000 1.276 173 c CA -1.115 55.199 56.329 -0.024 0.000 1.543 173 c CB 0.381 42.976 42.510 0.142 0.000 2.211 173 c HN 0.716 nan 8.230 nan 0.000 0.493 174 N N 1.879 120.559 118.700 -0.034 0.000 2.402 174 N HA 0.104 4.844 4.740 0.000 0.000 0.259 174 N C 1.218 176.682 175.510 -0.077 0.000 1.167 174 N CA 0.620 53.644 53.050 -0.044 0.000 0.949 174 N CB 1.010 39.492 38.487 -0.008 0.000 1.212 174 N HN 0.907 nan 8.380 nan 0.000 0.493 175 G N 3.877 112.610 108.800 -0.112 0.000 2.875 175 G HA2 -0.377 3.583 3.960 0.000 0.000 0.220 175 G HA3 -0.377 3.583 3.960 0.000 0.000 0.220 175 G C 1.212 175.992 174.900 -0.201 0.000 1.293 175 G CA 1.611 46.597 45.100 -0.189 0.000 0.789 175 G HN 0.707 nan 8.290 nan 0.000 0.677 176 A N -0.338 122.365 122.820 -0.195 0.000 2.067 176 A HA 0.079 4.399 4.320 0.000 0.000 0.219 176 A C 2.346 179.860 177.584 -0.116 0.000 1.158 176 A CA 1.789 53.718 52.037 -0.180 0.000 0.661 176 A CB -0.326 18.577 19.000 -0.163 0.000 0.801 176 A HN 0.439 nan 8.150 nan 0.000 0.452 177 R N -0.950 119.497 120.500 -0.089 0.000 2.193 177 R HA 0.105 4.445 4.340 0.000 0.000 0.213 177 R C 1.251 177.519 176.300 -0.054 0.000 1.055 177 R CA 0.885 56.949 56.100 -0.060 0.000 0.995 177 R CB -0.241 30.034 30.300 -0.042 0.000 0.893 177 R HN 0.683 nan 8.270 nan 0.000 0.459 178 G N 0.881 109.644 108.800 -0.062 0.000 2.176 178 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 178 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 178 G C -0.039 174.846 174.900 -0.024 0.000 1.024 178 G CA 0.678 45.752 45.100 -0.043 0.000 0.755 178 G HN 0.542 nan 8.290 nan 0.000 0.507 179 T N -3.233 111.305 114.554 -0.025 0.000 2.906 179 T HA 0.747 5.097 4.350 0.000 0.000 0.295 179 T C -0.088 174.601 174.700 -0.018 0.000 1.075 179 T CA -0.285 61.797 62.100 -0.030 0.000 1.005 179 T CB 2.867 71.709 68.868 -0.044 0.000 1.136 179 T HN 0.810 nan 8.240 nan 0.000 0.498 180 c N 1.136 119.706 118.600 -0.050 0.000 2.889 180 c HA 1.005 5.575 4.570 0.000 0.000 0.307 180 c C -0.660 173.370 174.090 -0.099 0.000 1.251 180 c CA -0.488 55.805 56.329 -0.060 0.000 1.593 180 c CB 1.289 43.754 42.510 -0.075 0.000 2.104 180 c HN 1.247 nan 8.230 nan 0.000 0.476 181 H N -1.152 117.731 119.070 -0.312 0.000 2.950 181 H HA 0.447 5.003 4.556 0.000 0.000 0.307 181 H C -2.182 172.809 175.328 -0.562 0.000 1.403 181 H CA -0.679 55.097 56.048 -0.452 0.000 1.145 181 H CB 0.619 30.064 29.762 -0.528 0.000 1.844 181 H HN 0.621 nan 8.280 nan 0.000 0.515 182 Y N 1.795 121.506 120.300 -0.981 0.000 2.342 182 Y HA 0.398 4.948 4.550 0.000 0.000 0.338 182 Y C -0.672 174.634 175.900 -0.990 0.000 0.965 182 Y CA -0.293 57.364 58.100 -0.739 0.000 1.159 182 Y CB 0.807 38.971 38.460 -0.493 0.000 1.157 182 Y HN 0.373 nan 8.280 nan 0.000 0.486 183 Y N 0.244 120.424 120.300 -0.200 0.000 2.457 183 Y HA 0.471 5.021 4.550 0.000 0.000 0.333 183 Y C 1.113 176.951 175.900 -0.103 0.000 1.119 183 Y CA -0.774 57.242 58.100 -0.140 0.000 1.143 183 Y CB 1.742 40.171 38.460 -0.051 0.000 1.230 183 Y HN 0.705 nan 8.280 nan 0.000 0.469 184 A N 1.224 124.091 122.820 0.078 0.000 2.125 184 A HA -0.210 4.110 4.320 0.000 0.000 0.219 184 A C 1.525 179.043 177.584 -0.110 0.000 1.156 184 A CA 1.764 53.792 52.037 -0.015 0.000 0.671 184 A CB -0.749 18.255 19.000 0.007 0.000 0.794 184 A HN 0.839 nan 8.150 nan 0.000 0.459 185 N N -0.110 118.545 118.700 -0.076 0.000 2.398 185 N HA 0.002 4.742 4.740 0.000 0.000 0.188 185 N C -0.062 175.273 175.510 -0.292 0.000 1.122 185 N CA 0.157 53.073 53.050 -0.222 0.000 0.866 185 N CB -0.307 38.142 38.487 -0.064 0.000 0.970 185 N HN 0.341 nan 8.380 nan 0.000 0.462 186 K N 0.559 120.877 120.400 -0.136 0.000 2.368 186 K HA 0.128 4.448 4.320 0.000 0.000 0.282 186 K C -0.929 175.664 176.600 -0.013 0.000 1.035 186 K CA 0.183 56.483 56.287 0.023 0.000 0.973 186 K CB 0.460 32.908 32.500 -0.087 0.000 0.957 186 K HN 0.197 nan 8.250 nan 0.000 0.474 187 Y N 0.225 120.753 120.300 0.379 0.000 2.477 187 Y HA 0.175 4.725 4.550 0.000 0.000 0.347 187 Y C 0.113 176.276 175.900 0.438 0.000 0.981 187 Y CA -1.091 57.163 58.100 0.256 0.000 1.033 187 Y CB 2.294 40.821 38.460 0.111 0.000 1.245 187 Y HN 0.593 nan 8.280 nan 0.000 0.455 188 S N 2.126 118.124 115.700 0.497 0.000 2.501 188 S HA 0.747 5.217 4.470 0.000 0.000 0.301 188 S C -1.336 173.428 174.600 0.273 0.000 1.096 188 S CA -0.643 57.904 58.200 0.579 0.000 1.063 188 S CB 1.102 64.698 63.200 0.660 0.000 1.042 188 S HN 0.381 nan 8.310 nan 0.000 0.494 189 F N 1.167 121.207 119.950 0.150 0.000 2.520 189 F HA 0.703 5.230 4.527 0.000 0.000 0.322 189 F C -0.813 174.944 175.800 -0.071 0.000 1.103 189 F CA -0.725 57.336 58.000 0.103 0.000 0.926 189 F CB 1.486 40.472 39.000 -0.022 0.000 1.154 189 F HN 0.650 nan 8.300 nan 0.000 0.453 190 W N 3.366 124.887 121.300 0.369 0.000 2.936 190 W HA 0.668 5.328 4.660 0.000 0.000 0.338 190 W C -1.119 175.530 176.519 0.216 0.000 1.121 190 W CA -0.891 56.656 57.345 0.337 0.000 1.209 190 W CB 1.036 30.738 29.460 0.403 0.000 1.420 190 W HN 0.206 nan 8.180 nan 0.000 0.516 191 L N 2.672 124.117 121.223 0.370 0.000 2.456 191 L HA 0.264 4.604 4.340 0.000 0.000 0.272 191 L C 1.106 178.118 176.870 0.237 0.000 1.189 191 L CA 0.146 55.112 54.840 0.210 0.000 0.846 191 L CB 0.399 42.523 42.059 0.109 0.000 1.111 191 L HN 0.566 nan 8.230 nan 0.000 0.475 192 T N -1.474 113.169 114.554 0.149 0.000 2.902 192 T HA 0.405 4.755 4.350 0.000 0.000 0.280 192 T C 0.127 174.831 174.700 0.006 0.000 0.992 192 T CA -0.838 61.318 62.100 0.094 0.000 1.015 192 T CB 1.427 70.334 68.868 0.066 0.000 1.044 192 T HN 0.647 nan 8.240 nan 0.000 0.520 193 T N -0.189 114.313 114.554 -0.087 0.000 2.856 193 T HA 0.618 4.968 4.350 0.000 0.000 0.292 193 T C -0.130 174.477 174.700 -0.154 0.000 0.980 193 T CA -0.883 61.157 62.100 -0.100 0.000 1.091 193 T CB 0.008 68.809 68.868 -0.112 0.000 0.936 193 T HN 0.612 nan 8.240 nan 0.000 0.503 194 I N 4.501 125.012 120.570 -0.098 0.000 2.389 194 I HA 0.285 4.455 4.170 0.000 0.000 0.288 194 I C -1.703 174.370 176.117 -0.074 0.000 0.999 194 I CA -2.800 58.443 61.300 -0.094 0.000 1.129 194 I CB 2.487 40.444 38.000 -0.072 0.000 1.288 194 I HN 0.450 nan 8.210 nan 0.000 0.444 195 P HA -0.103 nan 4.420 nan 0.000 0.215 195 P C -0.103 177.180 177.300 -0.028 0.000 1.157 195 P CA 1.060 64.131 63.100 -0.048 0.000 0.863 195 P CB 0.170 31.845 31.700 -0.041 0.000 0.787 196 E N -0.544 119.644 120.200 -0.021 0.000 2.459 196 E HA -0.098 4.252 4.350 0.000 0.000 0.264 196 E C 1.251 177.852 176.600 0.002 0.000 1.055 196 E CA 0.278 56.679 56.400 0.001 0.000 0.957 196 E CB 0.041 29.751 29.700 0.017 0.000 0.952 196 E HN 0.045 nan 8.360 nan 0.000 0.448 197 Q N 1.296 121.106 119.800 0.016 0.000 2.172 197 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 197 Q C 1.372 177.386 176.000 0.023 0.000 0.964 197 Q CA 2.019 57.829 55.803 0.012 0.000 0.855 197 Q CB 0.160 28.906 28.738 0.012 0.000 0.918 197 Q HN 0.413 nan 8.270 nan 0.000 0.444 198 S N -2.525 113.208 115.700 0.055 0.000 2.786 198 S HA 0.241 4.711 4.470 0.000 0.000 0.269 198 S C -0.855 173.833 174.600 0.147 0.000 1.040 198 S CA -0.550 57.699 58.200 0.081 0.000 1.099 198 S CB -0.136 63.114 63.200 0.083 0.000 0.936 198 S HN 0.241 nan 8.310 nan 0.000 0.450 199 F N 3.414 123.356 119.950 -0.014 0.000 2.496 199 F HA 0.601 5.128 4.527 0.000 0.000 0.341 199 F C -0.454 175.340 175.800 -0.011 0.000 1.134 199 F CA -0.513 57.480 58.000 -0.012 0.000 0.968 199 F CB 1.753 40.747 39.000 -0.010 0.000 1.205 199 F HN 0.228 nan 8.300 nan 0.000 0.436 200 Q N 4.303 123.898 119.800 -0.342 0.000 2.235 200 Q HA 0.608 4.948 4.340 0.000 0.000 0.250 200 Q C 0.138 175.967 176.000 -0.284 0.000 0.909 200 Q CA -0.438 55.232 55.803 -0.222 0.000 0.910 200 Q CB 1.556 30.185 28.738 -0.182 0.000 1.223 200 Q HN 0.873 nan 8.270 nan 0.000 0.432 201 G N 1.246 109.999 108.800 -0.078 0.000 2.543 201 G HA2 0.172 4.132 3.960 0.000 0.000 0.267 201 G HA3 0.172 4.132 3.960 0.000 0.000 0.267 201 G C -0.721 174.153 174.900 -0.043 0.000 1.406 201 G CA -0.639 44.448 45.100 -0.021 0.000 1.048 201 G HN 0.668 nan 8.290 nan 0.000 0.548 202 T N 2.731 117.281 114.554 -0.006 0.000 2.596 202 T HA 0.143 4.493 4.350 0.000 0.000 0.252 202 T C -1.939 172.754 174.700 -0.011 0.000 1.033 202 T CA -0.043 62.052 62.100 -0.007 0.000 1.215 202 T CB 0.028 68.901 68.868 0.008 0.000 1.011 202 T HN 0.199 nan 8.240 nan 0.000 0.498 203 P HA 0.152 nan 4.420 nan 0.000 0.266 203 P C -0.418 176.890 177.300 0.013 0.000 1.195 203 P CA -0.222 62.876 63.100 -0.004 0.000 0.768 203 P CB 0.526 32.225 31.700 -0.002 0.000 0.838 204 S N 2.198 117.915 115.700 0.027 0.000 2.434 204 S HA 0.556 5.026 4.470 0.000 0.000 0.318 204 S C 0.060 174.684 174.600 0.039 0.000 1.062 204 S CA -0.709 57.510 58.200 0.031 0.000 1.116 204 S CB -0.602 62.619 63.200 0.035 0.000 0.977 204 S HN 0.563 nan 8.310 nan 0.000 0.480 205 A N 4.104 126.937 122.820 0.022 0.000 2.561 205 A HA 0.415 4.735 4.320 0.000 0.000 0.234 205 A C 0.296 177.877 177.584 -0.004 0.000 1.055 205 A CA 0.257 52.300 52.037 0.010 0.000 0.756 205 A CB 0.109 19.111 19.000 0.003 0.000 0.986 205 A HN 0.847 nan 8.150 nan 0.000 0.505 206 D N -0.839 119.541 120.400 -0.034 0.000 2.653 206 D HA 0.574 5.214 4.640 0.000 0.000 0.258 206 D C -1.313 174.926 176.300 -0.102 0.000 1.252 206 D CA -0.070 53.889 54.000 -0.069 0.000 0.777 206 D CB 1.778 42.519 40.800 -0.097 0.000 1.339 206 D HN 0.402 nan 8.370 nan 0.000 0.422 207 T N 1.438 115.935 114.554 -0.095 0.000 2.841 207 T HA 0.643 4.993 4.350 0.000 0.000 0.285 207 T C -0.432 174.206 174.700 -0.104 0.000 0.991 207 T CA -0.509 61.538 62.100 -0.087 0.000 0.966 207 T CB 0.712 69.551 68.868 -0.049 0.000 0.962 207 T HN 0.170 nan 8.240 nan 0.000 0.438 208 L N 2.950 124.102 121.223 -0.119 0.000 2.346 208 L HA 0.662 5.002 4.340 0.000 0.000 0.274 208 L C 0.124 176.952 176.870 -0.071 0.000 1.007 208 L CA -1.031 53.739 54.840 -0.117 0.000 0.818 208 L CB 1.835 43.783 42.059 -0.186 0.000 1.284 208 L HN 0.385 nan 8.230 nan 0.000 0.424 209 K N 0.981 121.345 120.400 -0.060 0.000 2.346 209 K HA 0.755 5.075 4.320 0.000 0.000 0.238 209 K C -0.494 176.078 176.600 -0.046 0.000 1.039 209 K CA -1.030 55.233 56.287 -0.039 0.000 0.861 209 K CB 1.802 34.284 32.500 -0.029 0.000 1.278 209 K HN 0.639 nan 8.250 nan 0.000 0.460 210 A N 0.095 122.895 122.820 -0.033 0.000 2.613 210 A HA 0.292 4.612 4.320 0.000 0.000 0.230 210 A C 1.164 178.720 177.584 -0.045 0.000 1.051 210 A CA 1.424 53.438 52.037 -0.038 0.000 0.754 210 A CB -1.072 17.913 19.000 -0.025 0.000 0.979 210 A HN 0.963 nan 8.150 nan 0.000 0.510 211 G N -0.017 108.749 108.800 -0.056 0.000 2.179 211 G HA2 -0.167 3.793 3.960 0.000 0.000 0.260 211 G HA3 -0.167 3.793 3.960 0.000 0.000 0.260 211 G C 0.344 175.215 174.900 -0.049 0.000 0.977 211 G CA 0.416 45.488 45.100 -0.046 0.000 0.641 211 G HN 1.313 nan 8.290 nan 0.000 0.533 212 L N -0.369 120.814 121.223 -0.067 0.000 3.689 212 L HA 0.458 4.798 4.340 0.000 0.000 0.344 212 L C 2.015 178.835 176.870 -0.085 0.000 1.221 212 L CA 0.267 55.072 54.840 -0.057 0.000 1.171 212 L CB -0.162 41.869 42.059 -0.046 0.000 1.540 212 L HN 0.318 nan 8.230 nan 0.000 0.631 213 I N -0.150 120.331 120.570 -0.149 0.000 2.270 213 I HA -0.149 4.021 4.170 0.000 0.000 0.239 213 I C 2.235 178.161 176.117 -0.318 0.000 1.080 213 I CA 0.552 61.710 61.300 -0.238 0.000 1.383 213 I CB -0.102 37.708 38.000 -0.317 0.000 1.097 213 I HN 0.172 nan 8.210 nan 0.000 0.420 214 R N 0.830 121.077 120.500 -0.422 0.000 2.170 214 R HA -0.169 4.171 4.340 0.000 0.000 0.242 214 R C 2.121 178.362 176.300 -0.100 0.000 1.145 214 R CA 1.995 57.863 56.100 -0.387 0.000 0.984 214 R CB -0.918 29.202 30.300 -0.300 0.000 0.869 214 R HN 0.528 nan 8.270 nan 0.000 0.455 215 T N -3.334 111.186 114.554 -0.057 0.000 3.085 215 T HA -0.083 4.267 4.350 0.000 0.000 0.263 215 T C 1.337 176.046 174.700 0.015 0.000 1.127 215 T CA 0.979 63.077 62.100 -0.003 0.000 1.103 215 T CB -0.079 68.791 68.868 0.004 0.000 0.921 215 T HN 0.337 nan 8.240 nan 0.000 0.510 216 H N -0.368 118.652 119.070 -0.083 0.000 2.586 216 H HA 0.516 5.072 4.556 0.000 0.000 0.273 216 H C -0.037 175.275 175.328 -0.028 0.000 0.997 216 H CA -0.370 55.645 56.048 -0.053 0.000 1.177 216 H CB 0.174 29.896 29.762 -0.066 0.000 1.471 216 H HN 0.343 nan 8.280 nan 0.000 0.538 217 I N 0.642 121.235 120.570 0.038 0.000 2.354 217 I HA 0.098 4.268 4.170 0.000 0.000 0.292 217 I C 0.213 176.426 176.117 0.159 0.000 0.989 217 I CA -0.694 60.663 61.300 0.096 0.000 1.188 217 I CB 1.672 39.641 38.000 -0.051 0.000 1.342 217 I HN 0.040 nan 8.210 nan 0.000 0.457 218 S N 5.959 121.773 115.700 0.191 0.000 2.558 218 S HA 0.131 4.601 4.470 0.000 0.000 0.291 218 S C 0.153 174.862 174.600 0.181 0.000 1.306 218 S CA -0.252 58.048 58.200 0.167 0.000 1.056 218 S CB 0.162 63.479 63.200 0.194 0.000 0.836 218 S HN 0.371 nan 8.310 nan 0.000 0.504 219 R N 2.093 122.631 120.500 0.063 0.000 2.643 219 R HA 0.649 4.989 4.340 0.000 0.000 0.272 219 R C 0.072 176.376 176.300 0.006 0.000 0.995 219 R CA -0.617 55.453 56.100 -0.050 0.000 1.032 219 R CB 0.327 30.544 30.300 -0.137 0.000 1.126 219 R HN 0.871 nan 8.270 nan 0.000 0.505 220 c N -1.002 117.570 118.600 -0.048 0.000 3.285 220 c HA 0.781 5.351 4.570 0.000 0.000 0.320 220 c C -0.914 173.094 174.090 -0.138 0.000 1.411 220 c CA -0.865 55.377 56.329 -0.146 0.000 1.429 220 c CB 1.920 44.302 42.510 -0.215 0.000 1.812 220 c HN 0.810 nan 8.230 nan 0.000 0.454 221 Q N 0.330 119.996 119.800 -0.222 0.000 2.320 221 Q HA 0.640 4.980 4.340 0.000 0.000 0.272 221 Q C -2.042 173.757 176.000 -0.336 0.000 1.023 221 Q CA -0.381 55.296 55.803 -0.210 0.000 0.855 221 Q CB 2.335 30.991 28.738 -0.137 0.000 1.367 221 Q HN 0.797 nan 8.270 nan 0.000 0.406 222 V N 3.494 123.093 119.914 -0.526 0.000 2.383 222 V HA 0.491 4.611 4.120 0.000 0.000 0.275 222 V C -0.397 175.439 176.094 -0.429 0.000 1.036 222 V CA -0.331 61.577 62.300 -0.653 0.000 0.889 222 V CB 0.909 31.873 31.823 -1.430 0.000 0.985 222 V HN 0.877 nan 8.190 nan 0.000 0.459 223 c N 5.585 124.042 118.600 -0.239 0.000 2.614 223 c HA 0.757 5.327 4.570 0.000 0.000 0.320 223 c C -0.012 174.161 174.090 0.138 0.000 1.200 223 c CA -0.909 55.401 56.329 -0.033 0.000 1.700 223 c CB 1.464 43.990 42.510 0.026 0.000 2.275 223 c HN 0.913 nan 8.230 nan 0.000 0.492 224 M N 2.202 121.897 119.600 0.158 0.000 2.393 224 M HA 0.407 4.887 4.480 0.000 0.000 0.316 224 M C -0.410 175.821 176.300 -0.114 0.000 1.087 224 M CA -0.342 54.986 55.300 0.047 0.000 0.937 224 M CB 1.274 33.847 32.600 -0.046 0.000 1.668 224 M HN 0.801 nan 8.290 nan 0.000 0.438 225 K N 3.250 123.269 120.400 -0.635 0.000 2.382 225 K HA 0.155 4.475 4.320 0.000 0.000 0.275 225 K C -0.589 175.699 176.600 -0.520 0.000 1.009 225 K CA 0.188 55.818 56.287 -1.094 0.000 0.970 225 K CB 0.497 32.068 32.500 -1.549 0.000 0.934 225 K HN 0.796 nan 8.250 nan 0.000 0.479 226 N N 0.000 118.451 118.700 -0.416 0.000 1.763 226 N HA 0.000 4.740 4.740 0.000 0.000 0.220 226 N CA 0.000 52.913 53.050 -0.228 0.000 0.885 226 N CB 0.000 38.399 38.487 -0.147 0.000 1.341 226 N HN 0.000 nan 8.380 nan 0.000 0.667