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 3iu9_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSRTALSPGV LSPTRPVPNW IARPEYVGKP AAQEGSEPWV QTPEVIEKMR DATA SEQUENCE VAGRIAAGAL AEAGKAVAPG VTTDELDRIA HEYLVDNGAY PSTLGYKGFP DATA SEQUENCE KSCCTSLNEV ICHGIPDSTV ITDGDIVNID VTAYIGGVHG DTNATFPAGD DATA SEQUENCE VADEHRLLVD RTREATMRAI NTVKPGRALS VIGRVIESYA NRFGYNVVRD DATA SEQUENCE FTGHGIGTTF HNGLVVLHYD QPAVETIMQP GMTFTIEPMI NLGALDYEIW DATA SEQUENCE DDGWTVVTKD RKWTAQFEHT LLVTDTGVEI LTCL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.323 177.300 0.039 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.710 31.700 0.017 0.000 0.726 3 S N 0.455 116.185 115.700 0.050 0.000 2.722 3 S HA 0.652 5.118 4.470 -0.007 0.000 0.292 3 S C 0.351 175.069 174.600 0.196 0.000 1.135 3 S CA -0.941 57.342 58.200 0.138 0.000 1.003 3 S CB 1.243 64.481 63.200 0.062 0.000 1.067 3 S HN 0.745 nan 8.310 nan 0.000 0.546 4 R N 0.143 120.816 120.500 0.289 0.000 2.801 4 R HA 0.286 4.622 4.340 -0.007 0.000 0.273 4 R C 0.373 176.815 176.300 0.236 0.000 1.080 4 R CA -0.337 55.891 56.100 0.213 0.000 1.197 4 R CB -0.369 30.030 30.300 0.164 0.000 1.109 4 R HN 0.666 nan 8.270 nan 0.000 0.535 5 T N -1.742 112.910 114.554 0.163 0.000 2.833 5 T HA 0.492 4.837 4.350 -0.007 0.000 0.292 5 T C 0.556 175.353 174.700 0.162 0.000 1.031 5 T CA -0.485 61.710 62.100 0.158 0.000 0.937 5 T CB 0.554 69.485 68.868 0.105 0.000 1.256 5 T HN 0.800 nan 8.240 nan 0.000 0.551 6 A N 0.542 123.450 122.820 0.147 0.000 2.540 6 A HA 0.450 4.766 4.320 -0.007 0.000 0.239 6 A C 0.485 178.145 177.584 0.127 0.000 1.061 6 A CA -0.496 51.631 52.037 0.150 0.000 0.758 6 A CB -0.823 18.265 19.000 0.146 0.000 0.991 6 A HN 0.770 nan 8.150 nan 0.000 0.502 7 L N 1.970 123.283 121.223 0.150 0.000 2.467 7 L HA 0.288 4.624 4.340 -0.007 0.000 0.270 7 L C 0.739 177.724 176.870 0.192 0.000 1.205 7 L CA 0.221 55.171 54.840 0.183 0.000 0.828 7 L CB 0.775 42.974 42.059 0.234 0.000 1.101 7 L HN 0.707 nan 8.230 nan 0.000 0.479 8 S N 0.830 116.558 115.700 0.047 0.000 2.599 8 S HA 0.582 5.047 4.470 -0.007 0.000 0.294 8 S C -2.463 172.006 174.600 -0.219 0.000 1.094 8 S CA -1.016 57.035 58.200 -0.248 0.000 0.931 8 S CB 1.948 65.030 63.200 -0.195 0.000 1.093 8 S HN 0.435 nan 8.310 nan 0.000 0.488 9 P HA 0.340 nan 4.420 nan 0.000 0.271 9 P C 0.066 177.328 177.300 -0.063 0.000 1.216 9 P CA -0.151 62.866 63.100 -0.138 0.000 0.776 9 P CB 0.467 32.041 31.700 -0.210 0.000 0.881 10 G N 0.741 109.549 108.800 0.013 0.000 2.890 10 G HA2 0.467 4.423 3.960 -0.007 0.000 0.189 10 G HA3 0.467 4.423 3.960 -0.007 0.000 0.189 10 G C -0.884 174.009 174.900 -0.011 0.000 1.342 10 G CA -0.516 44.580 45.100 -0.008 0.000 1.026 10 G HN 0.515 nan 8.290 nan 0.000 0.579 11 V N 0.287 120.191 119.914 -0.016 0.000 2.547 11 V HA 0.596 4.712 4.120 -0.007 0.000 0.299 11 V C -0.224 175.852 176.094 -0.029 0.000 1.040 11 V CA -0.870 61.416 62.300 -0.023 0.000 0.913 11 V CB 1.218 33.026 31.823 -0.025 0.000 0.992 11 V HN 0.470 nan 8.190 nan 0.000 0.449 12 L N 5.729 126.928 121.223 -0.039 0.000 2.375 12 L HA 0.489 4.825 4.340 -0.007 0.000 0.271 12 L C 0.823 177.660 176.870 -0.057 0.000 1.107 12 L CA -0.292 54.513 54.840 -0.058 0.000 0.806 12 L CB 1.654 43.666 42.059 -0.079 0.000 1.146 12 L HN 0.857 nan 8.230 nan 0.000 0.447 13 S N 1.743 117.404 115.700 -0.065 0.000 2.608 13 S HA 0.365 4.831 4.470 -0.007 0.000 0.261 13 S C -2.366 172.190 174.600 -0.073 0.000 1.314 13 S CA -1.171 56.990 58.200 -0.065 0.000 0.992 13 S CB 0.191 63.349 63.200 -0.071 0.000 0.935 13 S HN 0.371 nan 8.310 nan 0.000 0.564 14 P HA 0.156 nan 4.420 nan 0.000 0.268 14 P C -0.295 176.952 177.300 -0.089 0.000 1.208 14 P CA -0.019 63.042 63.100 -0.065 0.000 0.777 14 P CB -0.030 31.638 31.700 -0.054 0.000 0.875 15 T N 3.335 117.841 114.554 -0.079 0.000 2.928 15 T HA 0.072 4.418 4.350 -0.007 0.000 0.305 15 T C 0.556 175.182 174.700 -0.124 0.000 1.035 15 T CA 0.049 62.092 62.100 -0.095 0.000 1.145 15 T CB -0.061 68.775 68.868 -0.053 0.000 0.963 15 T HN 0.228 nan 8.240 nan 0.000 0.545 16 R N 4.256 124.626 120.500 -0.216 0.000 2.265 16 R HA 0.297 4.633 4.340 -0.007 0.000 0.314 16 R C -2.058 174.133 176.300 -0.182 0.000 1.053 16 R CA -1.574 54.316 56.100 -0.349 0.000 0.931 16 R CB 0.567 30.340 30.300 -0.879 0.000 1.024 16 R HN 0.479 nan 8.270 nan 0.000 0.457 17 P HA 0.185 nan 4.420 nan 0.000 0.279 17 P C -0.809 176.580 177.300 0.147 0.000 1.252 17 P CA -0.414 62.716 63.100 0.050 0.000 0.811 17 P CB 1.195 32.915 31.700 0.033 0.000 1.035 18 V N 2.590 122.548 119.914 0.074 0.000 2.531 18 V HA 0.297 4.412 4.120 -0.007 0.000 0.301 18 V C -2.185 173.865 176.094 -0.073 0.000 1.034 18 V CA -1.916 60.370 62.300 -0.024 0.000 0.865 18 V CB 1.259 33.057 31.823 -0.042 0.000 0.995 18 V HN 0.547 nan 8.190 nan 0.000 0.424 19 P HA 0.094 nan 4.420 nan 0.000 0.266 19 P C 0.460 177.605 177.300 -0.258 0.000 1.186 19 P CA 0.114 63.097 63.100 -0.196 0.000 0.767 19 P CB 0.523 32.018 31.700 -0.342 0.000 0.820 20 N N 1.376 120.042 118.700 -0.057 0.000 2.396 20 N HA -0.082 4.654 4.740 -0.007 0.000 0.180 20 N C 1.385 176.897 175.510 0.003 0.000 1.028 20 N CA 0.611 53.653 53.050 -0.013 0.000 0.893 20 N CB -0.332 38.193 38.487 0.063 0.000 0.967 20 N HN 0.673 nan 8.380 nan 0.000 0.440 21 W N 0.311 121.630 121.300 0.032 0.000 2.825 21 W HA 0.195 4.851 4.660 -0.007 0.000 0.243 21 W C -0.237 176.300 176.519 0.029 0.000 1.293 21 W CA -0.240 57.119 57.345 0.022 0.000 1.403 21 W CB -0.688 28.778 29.460 0.011 0.000 1.134 21 W HN -0.123 nan 8.180 nan 0.000 0.666 22 I N 2.436 122.698 120.570 -0.513 0.000 2.301 22 I HA 0.291 4.456 4.170 -0.007 0.000 0.292 22 I C 0.896 176.957 176.117 -0.092 0.000 1.046 22 I CA -0.643 60.418 61.300 -0.398 0.000 1.282 22 I CB 0.805 38.457 38.000 -0.580 0.000 1.409 22 I HN -0.166 nan 8.210 nan 0.000 0.484 23 A N 6.963 129.779 122.820 -0.007 0.000 2.511 23 A HA 0.329 4.645 4.320 -0.007 0.000 0.242 23 A C 0.193 177.775 177.584 -0.004 0.000 1.069 23 A CA -0.127 51.920 52.037 0.017 0.000 0.763 23 A CB 0.161 19.191 19.000 0.050 0.000 1.001 23 A HN 0.661 nan 8.150 nan 0.000 0.498 24 R N 1.924 122.320 120.500 -0.174 0.000 2.459 24 R HA 0.489 4.824 4.340 -0.007 0.000 0.281 24 R C -2.420 173.536 176.300 -0.573 0.000 1.050 24 R CA -1.734 54.019 56.100 -0.578 0.000 1.055 24 R CB 0.169 30.149 30.300 -0.533 0.000 1.045 24 R HN 0.502 nan 8.270 nan 0.000 0.495 25 P HA 0.008 nan 4.420 nan 0.000 0.270 25 P C -0.146 176.598 177.300 -0.926 0.000 1.223 25 P CA -0.140 62.121 63.100 -1.398 0.000 0.785 25 P CB 0.660 31.256 31.700 -1.840 0.000 0.923 26 E N 1.028 120.868 120.200 -0.600 0.000 2.268 26 E HA -0.240 4.106 4.350 -0.007 0.000 0.195 26 E C 1.373 177.823 176.600 -0.250 0.000 0.995 26 E CA 1.642 57.864 56.400 -0.296 0.000 0.836 26 E CB -1.378 28.259 29.700 -0.104 0.000 0.763 26 E HN 0.615 nan 8.360 nan 0.000 0.491 27 Y N -0.205 120.042 120.300 -0.088 0.000 2.544 27 Y HA 0.322 4.868 4.550 -0.007 0.000 0.286 27 Y C 0.496 176.358 175.900 -0.063 0.000 1.141 27 Y CA -0.779 57.285 58.100 -0.059 0.000 1.299 27 Y CB -0.676 37.760 38.460 -0.041 0.000 1.030 27 Y HN -0.206 nan 8.280 nan 0.000 0.543 28 V N 2.553 122.379 119.914 -0.147 0.000 2.529 28 V HA 0.329 4.445 4.120 -0.007 0.000 0.292 28 V C 1.306 177.400 176.094 -0.001 0.000 1.028 28 V CA 1.051 63.342 62.300 -0.015 0.000 1.074 28 V CB 0.231 31.937 31.823 -0.195 0.000 0.958 28 V HN 0.805 nan 8.190 nan 0.000 0.481 29 G N 4.290 113.122 108.800 0.054 0.000 2.175 29 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.244 29 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.244 29 G C 0.125 175.044 174.900 0.032 0.000 0.982 29 G CA 0.167 45.286 45.100 0.032 0.000 0.641 29 G HN 0.610 nan 8.290 nan 0.000 0.527 30 K N 0.199 120.627 120.400 0.046 0.000 2.221 30 K HA 0.561 4.877 4.320 -0.007 0.000 0.243 30 K C -1.584 175.033 176.600 0.027 0.000 0.968 30 K CA -1.524 54.785 56.287 0.036 0.000 0.846 30 K CB 2.465 34.988 32.500 0.039 0.000 1.141 30 K HN -0.033 nan 8.250 nan 0.000 0.434 31 P HA 0.066 nan 4.420 nan 0.000 0.235 31 P C -0.463 176.805 177.300 -0.055 0.000 1.177 31 P CA 0.496 63.590 63.100 -0.010 0.000 0.785 31 P CB 0.585 32.280 31.700 -0.008 0.000 0.885 32 A N -0.398 122.389 122.820 -0.055 0.000 2.475 32 A HA 0.801 5.117 4.320 -0.007 0.000 0.281 32 A C -1.245 176.290 177.584 -0.082 0.000 1.263 32 A CA -0.381 51.594 52.037 -0.104 0.000 0.776 32 A CB 1.164 20.132 19.000 -0.054 0.000 1.347 32 A HN 0.100 nan 8.150 nan 0.000 0.443 33 A N -0.509 122.261 122.820 -0.083 0.000 2.374 33 A HA 0.650 4.966 4.320 -0.007 0.000 0.317 33 A C -0.732 176.922 177.584 0.117 0.000 1.094 33 A CA -0.516 51.551 52.037 0.051 0.000 0.765 33 A CB 0.846 19.849 19.000 0.006 0.000 1.268 33 A HN 0.698 nan 8.150 nan 0.000 0.438 34 Q N 1.544 121.447 119.800 0.172 0.000 2.534 34 Q HA 0.319 4.655 4.340 -0.007 0.000 0.223 34 Q C -0.568 175.545 176.000 0.188 0.000 1.239 34 Q CA 0.236 56.129 55.803 0.149 0.000 0.936 34 Q CB 0.010 28.823 28.738 0.125 0.000 1.457 34 Q HN 0.770 nan 8.270 nan 0.000 0.547 35 E N -0.135 120.172 120.200 0.178 0.000 2.380 35 E HA 0.562 4.908 4.350 -0.007 0.000 0.281 35 E C -0.076 176.632 176.600 0.181 0.000 0.999 35 E CA -0.705 55.818 56.400 0.206 0.000 0.800 35 E CB 1.232 31.091 29.700 0.265 0.000 1.228 35 E HN 0.339 nan 8.360 nan 0.000 0.436 36 G N 1.052 109.967 108.800 0.191 0.000 2.205 36 G HA2 -0.241 3.714 3.960 -0.007 0.000 0.180 36 G HA3 -0.241 3.714 3.960 -0.007 0.000 0.180 36 G C 0.383 175.393 174.900 0.183 0.000 1.004 36 G CA 0.210 45.420 45.100 0.183 0.000 0.670 36 G HN 1.213 nan 8.290 nan 0.000 0.496 37 S N -0.225 115.574 115.700 0.166 0.000 2.941 37 S HA 0.591 5.057 4.470 -0.007 0.000 0.251 37 S C -0.112 174.565 174.600 0.128 0.000 1.029 37 S CA -0.091 58.189 58.200 0.132 0.000 1.062 37 S CB 1.036 64.289 63.200 0.088 0.000 0.977 37 S HN 0.268 nan 8.310 nan 0.000 0.552 38 E N 2.547 122.859 120.200 0.187 0.000 2.283 38 E HA 0.589 4.934 4.350 -0.007 0.000 0.267 38 E C -2.666 174.042 176.600 0.181 0.000 1.045 38 E CA -2.008 54.495 56.400 0.171 0.000 0.884 38 E CB 0.120 29.938 29.700 0.197 0.000 1.106 38 E HN 0.185 nan 8.360 nan 0.000 0.408 39 P HA -0.033 nan 4.420 nan 0.000 0.270 39 P C -0.027 177.442 177.300 0.282 0.000 1.223 39 P CA -0.059 63.081 63.100 0.068 0.000 0.785 39 P CB 0.351 32.086 31.700 0.058 0.000 0.923 40 W N 0.117 121.453 121.300 0.059 0.000 2.762 40 W HA 0.137 4.793 4.660 -0.007 0.000 0.265 40 W C -0.063 176.503 176.519 0.078 0.000 1.263 40 W CA 0.300 57.690 57.345 0.074 0.000 1.411 40 W CB -0.666 28.833 29.460 0.066 0.000 1.065 40 W HN -0.017 nan 8.180 nan 0.000 0.609 41 V N 3.540 123.613 119.914 0.265 0.000 2.461 41 V HA 0.151 4.267 4.120 -0.007 0.000 0.275 41 V C 0.343 176.511 176.094 0.124 0.000 1.047 41 V CA -0.531 61.871 62.300 0.171 0.000 0.955 41 V CB 0.851 32.746 31.823 0.120 0.000 0.988 41 V HN -0.152 nan 8.190 nan 0.000 0.471 42 Q N 2.345 122.206 119.800 0.101 0.000 2.221 42 Q HA 0.407 4.743 4.340 -0.007 0.000 0.242 42 Q C 0.386 176.418 176.000 0.053 0.000 0.940 42 Q CA -0.378 55.471 55.803 0.077 0.000 0.896 42 Q CB 1.435 30.212 28.738 0.065 0.000 1.226 42 Q HN 0.911 nan 8.270 nan 0.000 0.463 43 T N -2.253 112.328 114.554 0.045 0.000 2.828 43 T HA 0.207 4.552 4.350 -0.007 0.000 0.290 43 T C -1.806 172.908 174.700 0.024 0.000 1.019 43 T CA -1.476 60.643 62.100 0.032 0.000 1.031 43 T CB 0.542 69.427 68.868 0.029 0.000 1.001 43 T HN 0.201 nan 8.240 nan 0.000 0.531 44 P HA -0.049 nan 4.420 nan 0.000 0.216 44 P C 1.215 178.520 177.300 0.008 0.000 1.150 44 P CA 0.994 64.101 63.100 0.010 0.000 0.837 44 P CB 0.060 31.764 31.700 0.008 0.000 0.786 45 E N -0.796 119.410 120.200 0.009 0.000 2.072 45 E HA -0.104 4.241 4.350 -0.007 0.000 0.191 45 E C 2.038 178.642 176.600 0.006 0.000 0.985 45 E CA 0.856 57.260 56.400 0.005 0.000 0.801 45 E CB -1.214 28.490 29.700 0.006 0.000 0.750 45 E HN -0.010 nan 8.360 nan 0.000 0.452 46 V N 0.934 120.856 119.914 0.014 0.000 2.343 46 V HA -0.242 3.874 4.120 -0.007 0.000 0.247 46 V C 2.122 178.224 176.094 0.013 0.000 1.051 46 V CA 1.519 63.830 62.300 0.018 0.000 1.036 46 V CB -0.400 31.446 31.823 0.037 0.000 0.654 46 V HN 0.274 nan 8.190 nan 0.000 0.451 47 I N 0.006 120.583 120.570 0.011 0.000 2.264 47 I HA -0.239 3.926 4.170 -0.007 0.000 0.248 47 I C 2.606 178.720 176.117 -0.005 0.000 1.111 47 I CA 1.646 62.947 61.300 0.002 0.000 1.382 47 I CB -0.313 37.687 38.000 -0.001 0.000 1.060 47 I HN 0.339 nan 8.210 nan 0.000 0.418 48 E N 1.606 121.804 120.200 -0.004 0.000 2.072 48 E HA -0.196 4.150 4.350 -0.007 0.000 0.191 48 E C 2.038 178.632 176.600 -0.009 0.000 0.985 48 E CA 1.557 57.952 56.400 -0.007 0.000 0.801 48 E CB -0.045 29.651 29.700 -0.006 0.000 0.750 48 E HN 0.305 nan 8.360 nan 0.000 0.452 49 K N -0.357 120.036 120.400 -0.012 0.000 2.097 49 K HA -0.070 4.246 4.320 -0.007 0.000 0.206 49 K C 2.255 178.844 176.600 -0.018 0.000 1.049 49 K CA 1.517 57.790 56.287 -0.023 0.000 0.933 49 K CB -0.195 32.282 32.500 -0.038 0.000 0.717 49 K HN 0.255 nan 8.250 nan 0.000 0.442 50 M N 0.288 119.885 119.600 -0.006 0.000 2.296 50 M HA -0.120 4.356 4.480 -0.007 0.000 0.265 50 M C 2.010 178.313 176.300 0.005 0.000 1.064 50 M CA 1.408 56.711 55.300 0.006 0.000 1.109 50 M CB -0.193 32.413 32.600 0.011 0.000 1.396 50 M HN 0.083 nan 8.290 nan 0.000 0.430 51 R N -0.309 120.189 120.500 -0.004 0.000 2.096 51 R HA -0.097 4.239 4.340 -0.007 0.000 0.235 51 R C 2.154 178.459 176.300 0.008 0.000 1.127 51 R CA 1.180 57.279 56.100 -0.003 0.000 0.968 51 R CB -0.573 29.722 30.300 -0.008 0.000 0.861 51 R HN 0.244 nan 8.270 nan 0.000 0.440 52 V N 1.000 120.917 119.914 0.005 0.000 2.270 52 V HA -0.244 3.871 4.120 -0.007 0.000 0.245 52 V C 2.485 178.592 176.094 0.023 0.000 1.043 52 V CA 2.020 64.326 62.300 0.010 0.000 1.014 52 V CB -0.777 31.045 31.823 -0.003 0.000 0.645 52 V HN 0.402 nan 8.190 nan 0.000 0.447 53 A N 0.499 123.328 122.820 0.015 0.000 1.908 53 A HA -0.146 4.170 4.320 -0.007 0.000 0.218 53 A C 2.402 180.027 177.584 0.068 0.000 1.181 53 A CA 2.169 54.228 52.037 0.037 0.000 0.627 53 A CB -1.298 17.721 19.000 0.032 0.000 0.818 53 A HN 0.552 nan 8.150 nan 0.000 0.445 54 G N -0.830 108.005 108.800 0.058 0.000 2.402 54 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.216 54 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.216 54 G C 1.729 176.672 174.900 0.072 0.000 1.162 54 G CA 1.046 46.186 45.100 0.067 0.000 0.777 54 G HN 0.578 nan 8.290 nan 0.000 0.539 55 R N -0.062 120.474 120.500 0.061 0.000 2.096 55 R HA 0.086 4.421 4.340 -0.007 0.000 0.235 55 R C 2.460 178.825 176.300 0.109 0.000 1.127 55 R CA 1.012 57.155 56.100 0.072 0.000 0.968 55 R CB -0.311 30.023 30.300 0.056 0.000 0.861 55 R HN 0.415 nan 8.270 nan 0.000 0.440 56 I N 0.482 121.123 120.570 0.119 0.000 2.252 56 I HA -0.195 3.971 4.170 -0.007 0.000 0.245 56 I C 2.454 178.685 176.117 0.191 0.000 1.102 56 I CA 1.143 62.556 61.300 0.189 0.000 1.385 56 I CB -0.265 37.813 38.000 0.129 0.000 1.064 56 I HN 0.297 nan 8.210 nan 0.000 0.414 57 A N 0.667 123.563 122.820 0.127 0.000 1.902 57 A HA -0.175 4.140 4.320 -0.007 0.000 0.217 57 A C 2.519 180.137 177.584 0.057 0.000 1.181 57 A CA 1.853 53.949 52.037 0.099 0.000 0.623 57 A CB -0.841 18.225 19.000 0.110 0.000 0.818 57 A HN 0.423 nan 8.150 nan 0.000 0.443 58 A N -0.496 122.365 122.820 0.068 0.000 1.933 58 A HA 0.151 4.467 4.320 -0.007 0.000 0.218 58 A C 2.386 179.952 177.584 -0.029 0.000 1.175 58 A CA 1.854 53.922 52.037 0.051 0.000 0.628 58 A CB -1.337 17.713 19.000 0.084 0.000 0.814 58 A HN 0.703 nan 8.150 nan 0.000 0.444 59 G N -0.307 108.462 108.800 -0.053 0.000 2.459 59 G HA2 -0.037 3.919 3.960 -0.007 0.000 0.217 59 G HA3 -0.037 3.919 3.960 -0.007 0.000 0.217 59 G C 1.782 176.215 174.900 -0.778 0.000 1.183 59 G CA 1.562 46.486 45.100 -0.293 0.000 0.776 59 G HN 0.802 nan 8.290 nan 0.000 0.552 60 A N 0.276 122.730 122.820 -0.609 0.000 1.902 60 A HA 0.067 4.382 4.320 -0.007 0.000 0.217 60 A C 2.372 179.788 177.584 -0.280 0.000 1.181 60 A CA 1.749 53.485 52.037 -0.501 0.000 0.623 60 A CB -0.448 18.521 19.000 -0.051 0.000 0.818 60 A HN 0.477 nan 8.150 nan 0.000 0.443 61 L N -0.263 120.871 121.223 -0.149 0.000 2.046 61 L HA -0.037 4.299 4.340 -0.007 0.000 0.208 61 L C 2.620 179.442 176.870 -0.079 0.000 1.077 61 L CA 2.223 57.030 54.840 -0.055 0.000 0.747 61 L CB -0.800 41.282 42.059 0.039 0.000 0.896 61 L HN 0.326 nan 8.230 nan 0.000 0.432 62 A N -0.852 121.909 122.820 -0.098 0.000 1.898 62 A HA -0.149 4.167 4.320 -0.007 0.000 0.216 62 A C 2.136 179.602 177.584 -0.196 0.000 1.181 62 A CA 1.533 53.521 52.037 -0.083 0.000 0.620 62 A CB -0.556 18.412 19.000 -0.053 0.000 0.819 62 A HN 0.532 nan 8.150 nan 0.000 0.442 63 E N 0.076 120.111 120.200 -0.275 0.000 2.051 63 E HA -0.167 4.178 4.350 -0.007 0.000 0.192 63 E C 2.375 178.839 176.600 -0.225 0.000 0.991 63 E CA 1.324 57.581 56.400 -0.238 0.000 0.799 63 E CB -0.675 28.855 29.700 -0.285 0.000 0.748 63 E HN 0.565 nan 8.360 nan 0.000 0.449 64 A N 1.171 123.848 122.820 -0.239 0.000 1.933 64 A HA -0.091 4.224 4.320 -0.007 0.000 0.218 64 A C 2.484 179.823 177.584 -0.409 0.000 1.175 64 A CA 1.951 53.845 52.037 -0.238 0.000 0.628 64 A CB -1.014 17.880 19.000 -0.177 0.000 0.814 64 A HN 0.341 nan 8.150 nan 0.000 0.444 65 G N -0.618 107.791 108.800 -0.651 0.000 2.422 65 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.218 65 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.218 65 G C 1.585 175.988 174.900 -0.828 0.000 1.140 65 G CA 1.070 45.302 45.100 -1.448 0.000 0.775 65 G HN 0.575 nan 8.290 nan 0.000 0.545 66 K N 0.570 120.713 120.400 -0.428 0.000 2.209 66 K HA 0.067 4.383 4.320 -0.007 0.000 0.204 66 K C 2.475 178.962 176.600 -0.188 0.000 1.048 66 K CA 1.052 57.206 56.287 -0.221 0.000 0.940 66 K CB -0.191 32.228 32.500 -0.134 0.000 0.729 66 K HN 0.231 nan 8.250 nan 0.000 0.451 67 A N 0.598 123.290 122.820 -0.214 0.000 2.206 67 A HA 0.087 4.402 4.320 -0.007 0.000 0.211 67 A C 0.461 177.958 177.584 -0.146 0.000 1.158 67 A CA 0.042 51.990 52.037 -0.148 0.000 0.761 67 A CB 0.126 19.052 19.000 -0.122 0.000 0.801 67 A HN 0.071 nan 8.150 nan 0.000 0.473 68 V N 0.823 120.614 119.914 -0.206 0.000 2.521 68 V HA 0.479 4.595 4.120 -0.007 0.000 0.286 68 V C 0.438 176.492 176.094 -0.066 0.000 1.034 68 V CA 0.733 62.949 62.300 -0.139 0.000 1.045 68 V CB 0.137 31.864 31.823 -0.160 0.000 0.974 68 V HN 0.671 nan 8.190 nan 0.000 0.480 69 A N 6.789 129.586 122.820 -0.038 0.000 2.597 69 A HA 0.757 5.073 4.320 -0.007 0.000 0.292 69 A C -3.213 174.367 177.584 -0.007 0.000 1.057 69 A CA -1.343 50.686 52.037 -0.013 0.000 0.674 69 A CB 1.534 20.524 19.000 -0.017 0.000 1.278 69 A HN 0.564 nan 8.150 nan 0.000 0.416 70 P HA 0.378 nan 4.420 nan 0.000 0.265 70 P C 1.101 178.402 177.300 0.002 0.000 1.193 70 P CA 2.143 65.249 63.100 0.009 0.000 0.765 70 P CB 0.769 32.481 31.700 0.020 0.000 0.823 71 G N 0.862 109.661 108.800 -0.000 0.000 2.232 71 G HA2 -0.202 3.753 3.960 -0.007 0.000 0.226 71 G HA3 -0.202 3.753 3.960 -0.007 0.000 0.226 71 G C 0.045 174.939 174.900 -0.011 0.000 0.996 71 G CA -0.162 44.936 45.100 -0.003 0.000 0.626 71 G HN 0.533 nan 8.290 nan 0.000 0.509 72 V N 2.845 122.748 119.914 -0.018 0.000 2.649 72 V HA 0.583 4.699 4.120 -0.007 0.000 0.292 72 V C 1.223 177.301 176.094 -0.027 0.000 1.055 72 V CA 0.341 62.626 62.300 -0.026 0.000 1.023 72 V CB 1.328 33.129 31.823 -0.038 0.000 0.992 72 V HN 0.753 nan 8.190 nan 0.000 0.480 73 T N 0.026 114.564 114.554 -0.027 0.000 2.902 73 T HA 0.216 4.561 4.350 -0.007 0.000 0.280 73 T C 1.322 176.003 174.700 -0.033 0.000 0.992 73 T CA 0.140 62.225 62.100 -0.026 0.000 1.015 73 T CB 1.310 70.165 68.868 -0.023 0.000 1.044 73 T HN 0.857 nan 8.240 nan 0.000 0.520 74 T N -1.690 112.846 114.554 -0.030 0.000 2.915 74 T HA -0.122 4.223 4.350 -0.007 0.000 0.269 74 T C 1.465 176.145 174.700 -0.033 0.000 1.071 74 T CA 1.398 63.478 62.100 -0.034 0.000 1.132 74 T CB -0.707 68.145 68.868 -0.028 0.000 0.878 74 T HN 0.728 nan 8.240 nan 0.000 0.479 75 D N 1.456 121.837 120.400 -0.032 0.000 2.149 75 D HA -0.123 4.512 4.640 -0.007 0.000 0.198 75 D C 2.174 178.451 176.300 -0.038 0.000 0.990 75 D CA 1.151 55.128 54.000 -0.039 0.000 0.839 75 D CB -0.199 40.576 40.800 -0.041 0.000 0.948 75 D HN 0.605 nan 8.370 nan 0.000 0.460 76 E N -0.478 119.701 120.200 -0.036 0.000 2.110 76 E HA -0.143 4.202 4.350 -0.007 0.000 0.193 76 E C 2.266 178.844 176.600 -0.038 0.000 0.988 76 E CA 0.662 57.041 56.400 -0.034 0.000 0.804 76 E CB -0.034 29.645 29.700 -0.034 0.000 0.745 76 E HN 0.403 nan 8.360 nan 0.000 0.458 77 L N 0.526 121.721 121.223 -0.047 0.000 2.056 77 L HA -0.186 4.149 4.340 -0.007 0.000 0.207 77 L C 2.295 179.143 176.870 -0.036 0.000 1.078 77 L CA 1.345 56.150 54.840 -0.059 0.000 0.749 77 L CB -0.384 41.631 42.059 -0.074 0.000 0.901 77 L HN 0.134 nan 8.230 nan 0.000 0.433 78 D N 0.150 120.535 120.400 -0.025 0.000 2.117 78 D HA -0.239 4.396 4.640 -0.007 0.000 0.197 78 D C 2.364 178.674 176.300 0.017 0.000 0.987 78 D CA 1.102 55.100 54.000 -0.004 0.000 0.829 78 D CB 0.098 40.888 40.800 -0.018 0.000 0.961 78 D HN 0.043 nan 8.370 nan 0.000 0.460 79 R N -0.110 120.387 120.500 -0.004 0.000 2.096 79 R HA -0.088 4.248 4.340 -0.007 0.000 0.235 79 R C 2.310 178.646 176.300 0.059 0.000 1.127 79 R CA 1.133 57.242 56.100 0.014 0.000 0.968 79 R CB -0.254 30.039 30.300 -0.012 0.000 0.861 79 R HN 0.298 nan 8.270 nan 0.000 0.440 80 I N 0.586 121.173 120.570 0.029 0.000 2.179 80 I HA -0.252 3.914 4.170 -0.007 0.000 0.242 80 I C 2.549 178.705 176.117 0.065 0.000 1.088 80 I CA 1.415 62.736 61.300 0.036 0.000 1.357 80 I CB -0.343 37.649 38.000 -0.013 0.000 1.051 80 I HN 0.286 nan 8.210 nan 0.000 0.409 81 A N -0.102 122.743 122.820 0.041 0.000 1.898 81 A HA -0.296 4.020 4.320 -0.007 0.000 0.216 81 A C 2.192 179.833 177.584 0.095 0.000 1.181 81 A CA 2.076 54.142 52.037 0.049 0.000 0.620 81 A CB -1.011 17.997 19.000 0.014 0.000 0.819 81 A HN 0.547 nan 8.150 nan 0.000 0.442 82 H N -0.209 118.859 119.070 -0.002 0.000 2.353 82 H HA -0.065 4.486 4.556 -0.007 0.000 0.300 82 H C 1.954 177.273 175.328 -0.014 0.000 1.090 82 H CA 2.032 58.061 56.048 -0.032 0.000 1.327 82 H CB -0.030 29.699 29.762 -0.054 0.000 1.383 82 H HN 0.583 nan 8.280 nan 0.000 0.508 83 E N -0.904 119.363 120.200 0.112 0.000 2.152 83 E HA -0.194 4.152 4.350 -0.007 0.000 0.192 83 E C 1.687 178.297 176.600 0.017 0.000 0.983 83 E CA 0.856 57.289 56.400 0.055 0.000 0.818 83 E CB -0.155 29.601 29.700 0.093 0.000 0.758 83 E HN 0.569 nan 8.360 nan 0.000 0.467 84 Y N 1.422 121.698 120.300 -0.040 0.000 2.200 84 Y HA -0.189 4.357 4.550 -0.007 0.000 0.290 84 Y C 1.967 177.832 175.900 -0.057 0.000 1.137 84 Y CA 1.273 59.352 58.100 -0.035 0.000 1.163 84 Y CB -0.029 38.417 38.460 -0.024 0.000 0.988 84 Y HN -0.065 nan 8.280 nan 0.000 0.518 85 L N -1.440 119.823 121.223 0.067 0.000 1.994 85 L HA -0.229 4.107 4.340 -0.007 0.000 0.208 85 L C 2.339 179.112 176.870 -0.162 0.000 1.071 85 L CA 1.257 56.077 54.840 -0.034 0.000 0.745 85 L CB -0.945 41.068 42.059 -0.078 0.000 0.892 85 L HN 0.040 nan 8.230 nan 0.000 0.431 86 V N -0.205 119.552 119.914 -0.263 0.000 2.407 86 V HA -0.271 3.845 4.120 -0.007 0.000 0.248 86 V C 1.952 177.960 176.094 -0.143 0.000 1.055 86 V CA 1.785 63.919 62.300 -0.276 0.000 1.049 86 V CB -0.548 31.064 31.823 -0.350 0.000 0.662 86 V HN 0.431 nan 8.190 nan 0.000 0.455 87 D N -0.029 120.298 120.400 -0.120 0.000 2.264 87 D HA -0.086 4.550 4.640 -0.007 0.000 0.208 87 D C 1.689 177.942 176.300 -0.079 0.000 0.966 87 D CA 0.748 54.705 54.000 -0.071 0.000 0.864 87 D CB -0.329 40.399 40.800 -0.121 0.000 0.933 87 D HN 0.405 nan 8.370 nan 0.000 0.499 88 N N 0.054 118.663 118.700 -0.152 0.000 2.370 88 N HA 0.053 4.788 4.740 -0.007 0.000 0.198 88 N C 0.998 176.513 175.510 0.008 0.000 1.156 88 N CA 0.498 53.489 53.050 -0.099 0.000 0.839 88 N CB 0.901 39.290 38.487 -0.163 0.000 0.989 88 N HN 0.141 nan 8.380 nan 0.000 0.468 89 G N 0.587 109.414 108.800 0.045 0.000 2.179 89 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.257 89 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.257 89 G C 0.128 174.983 174.900 -0.074 0.000 1.010 89 G CA 0.501 45.626 45.100 0.041 0.000 0.736 89 G HN 0.558 nan 8.290 nan 0.000 0.513 90 A N -0.736 122.033 122.820 -0.085 0.000 2.312 90 A HA 0.742 5.058 4.320 -0.007 0.000 0.328 90 A C -0.461 177.096 177.584 -0.046 0.000 1.158 90 A CA -0.671 51.345 52.037 -0.035 0.000 0.821 90 A CB 1.107 20.108 19.000 0.001 0.000 1.170 90 A HN 1.166 nan 8.150 nan 0.000 0.490 91 Y N 2.767 123.049 120.300 -0.029 0.000 2.308 91 Y HA 0.505 5.051 4.550 -0.007 0.000 0.329 91 Y C -2.405 173.518 175.900 0.039 0.000 1.111 91 Y CA -2.154 55.940 58.100 -0.011 0.000 1.179 91 Y CB 1.500 40.011 38.460 0.084 0.000 1.201 91 Y HN 0.415 nan 8.280 nan 0.000 0.483 92 P HA 0.157 nan 4.420 nan 0.000 0.280 92 P C -0.007 177.322 177.300 0.049 0.000 1.300 92 P CA 0.245 63.239 63.100 -0.175 0.000 0.785 92 P CB 1.244 32.807 31.700 -0.227 0.000 0.874 93 S N 1.918 117.745 115.700 0.212 0.000 2.400 93 S HA -0.153 4.312 4.470 -0.007 0.000 0.232 93 S C 1.855 176.520 174.600 0.109 0.000 1.025 93 S CA 2.023 60.421 58.200 0.331 0.000 0.993 93 S CB -0.947 62.393 63.200 0.233 0.000 0.808 93 S HN 0.626 nan 8.310 nan 0.000 0.478 94 T N 0.167 114.635 114.554 -0.143 0.000 2.962 94 T HA 0.010 4.356 4.350 -0.007 0.000 0.270 94 T C 0.667 175.405 174.700 0.064 0.000 1.088 94 T CA 0.279 62.180 62.100 -0.331 0.000 1.127 94 T CB -0.493 68.006 68.868 -0.615 0.000 0.883 94 T HN 0.202 nan 8.240 nan 0.000 0.493 95 L N 2.228 123.577 121.223 0.210 0.000 2.407 95 L HA 0.560 4.896 4.340 -0.007 0.000 0.282 95 L C 1.201 178.312 176.870 0.403 0.000 1.110 95 L CA 1.016 56.017 54.840 0.269 0.000 0.863 95 L CB -0.316 41.795 42.059 0.085 0.000 1.207 95 L HN 0.526 nan 8.230 nan 0.000 0.454 96 G N 3.246 112.240 108.800 0.323 0.000 2.175 96 G HA2 -0.344 3.611 3.960 -0.007 0.000 0.244 96 G HA3 -0.344 3.611 3.960 -0.007 0.000 0.244 96 G C 0.045 175.161 174.900 0.359 0.000 0.982 96 G CA 0.219 45.505 45.100 0.309 0.000 0.641 96 G HN 0.732 nan 8.290 nan 0.000 0.527 97 Y N 2.331 122.729 120.300 0.164 0.000 2.537 97 Y HA 0.408 4.953 4.550 -0.007 0.000 0.339 97 Y C 1.387 177.348 175.900 0.102 0.000 1.066 97 Y CA 0.615 58.633 58.100 -0.136 0.000 1.357 97 Y CB 0.206 38.349 38.460 -0.529 0.000 1.175 97 Y HN 0.317 nan 8.280 nan 0.000 0.525 98 K N 4.560 124.816 120.400 -0.239 0.000 2.975 98 K HA -0.267 4.049 4.320 -0.007 0.000 0.257 98 K C 0.880 177.659 176.600 0.298 0.000 1.005 98 K CA 0.845 57.123 56.287 -0.016 0.000 0.738 98 K CB -1.815 30.660 32.500 -0.042 0.000 1.236 98 K HN 1.267 nan 8.250 nan 0.000 0.483 99 G N 0.055 109.005 108.800 0.250 0.000 2.159 99 G HA2 -0.354 3.602 3.960 -0.007 0.000 0.256 99 G HA3 -0.354 3.602 3.960 -0.007 0.000 0.256 99 G C 0.052 175.124 174.900 0.286 0.000 0.977 99 G CA 0.112 45.362 45.100 0.249 0.000 0.652 99 G HN 0.427 nan 8.290 nan 0.000 0.531 100 F N 2.651 122.668 119.950 0.113 0.000 2.578 100 F HA 0.439 4.962 4.527 -0.007 0.000 0.376 100 F C -0.303 175.408 175.800 -0.149 0.000 1.085 100 F CA -0.969 56.862 58.000 -0.281 0.000 1.260 100 F CB 1.106 39.648 39.000 -0.762 0.000 1.095 100 F HN -0.025 nan 8.300 nan 0.000 0.573 101 P HA 0.030 nan 4.420 nan 0.000 0.255 101 P C -0.409 176.706 177.300 -0.308 0.000 1.248 101 P CA 0.684 63.554 63.100 -0.383 0.000 0.807 101 P CB 0.533 32.016 31.700 -0.362 0.000 1.150 102 K N -1.020 119.165 120.400 -0.358 0.000 2.208 102 K HA 0.476 4.791 4.320 -0.007 0.000 0.241 102 K C 0.655 177.367 176.600 0.187 0.000 1.087 102 K CA -0.676 55.567 56.287 -0.074 0.000 0.883 102 K CB 0.549 32.983 32.500 -0.110 0.000 1.360 102 K HN -0.356 nan 8.250 nan 0.000 0.496 103 S N -0.200 115.581 115.700 0.135 0.000 2.559 103 S HA 0.152 4.618 4.470 -0.007 0.000 0.226 103 S C 0.219 174.847 174.600 0.045 0.000 1.000 103 S CA -0.473 57.787 58.200 0.101 0.000 0.948 103 S CB -0.323 62.983 63.200 0.176 0.000 0.870 103 S HN 0.633 nan 8.310 nan 0.000 0.497 104 C N -1.016 118.325 119.300 0.069 0.000 3.295 104 C HA 0.762 5.218 4.460 -0.007 0.000 0.341 104 C C -1.021 173.967 174.990 -0.003 0.000 1.418 104 C CA -1.412 57.589 59.018 -0.028 0.000 1.240 104 C CB 0.513 28.244 27.740 -0.015 0.000 1.562 104 C HN 0.220 nan 8.230 nan 0.000 0.457 105 C N 2.106 121.352 119.300 -0.091 0.000 2.351 105 C HA 0.882 5.338 4.460 -0.007 0.000 0.326 105 C C 0.392 175.365 174.990 -0.027 0.000 1.272 105 C CA 0.025 59.021 59.018 -0.037 0.000 1.650 105 C CB 0.935 28.598 27.740 -0.129 0.000 2.257 105 C HN 1.060 nan 8.230 nan 0.000 0.505 106 T N 0.222 114.771 114.554 -0.008 0.000 2.833 106 T HA 0.536 4.882 4.350 -0.007 0.000 0.297 106 T C -0.499 174.152 174.700 -0.083 0.000 1.015 106 T CA -0.323 61.751 62.100 -0.045 0.000 0.963 106 T CB 0.855 69.704 68.868 -0.033 0.000 0.955 106 T HN 0.504 nan 8.240 nan 0.000 0.449 107 S N 3.832 119.454 115.700 -0.130 0.000 2.622 107 S HA 0.448 4.914 4.470 -0.007 0.000 0.283 107 S C -0.287 174.170 174.600 -0.238 0.000 1.197 107 S CA -0.722 57.361 58.200 -0.195 0.000 1.146 107 S CB 0.074 63.142 63.200 -0.220 0.000 1.007 107 S HN 0.561 nan 8.310 nan 0.000 0.478 108 L N 3.749 124.818 121.223 -0.257 0.000 2.375 108 L HA 0.460 4.796 4.340 -0.007 0.000 0.271 108 L C 1.088 177.649 176.870 -0.515 0.000 1.107 108 L CA 0.634 55.267 54.840 -0.345 0.000 0.806 108 L CB 0.018 41.900 42.059 -0.296 0.000 1.146 108 L HN 0.557 nan 8.230 nan 0.000 0.447 109 N N 1.288 119.515 118.700 -0.789 0.000 1.629 109 N HA -0.312 4.424 4.740 -0.007 0.000 0.153 109 N C 1.000 176.005 175.510 -0.842 0.000 0.652 109 N CA 1.762 53.931 53.050 -1.468 0.000 1.156 109 N CB -0.777 36.647 38.487 -1.772 0.000 1.324 109 N HN 0.823 nan 8.380 nan 0.000 0.449 110 E N 2.152 121.997 120.200 -0.592 0.000 2.502 110 E HA 0.078 4.423 4.350 -0.007 0.000 0.194 110 E C -0.023 176.452 176.600 -0.208 0.000 1.062 110 E CA 0.277 56.563 56.400 -0.191 0.000 0.867 110 E CB -0.114 29.589 29.700 0.005 0.000 0.888 110 E HN 0.352 nan 8.360 nan 0.000 0.510 111 V N 2.748 122.477 119.914 -0.307 0.000 2.427 111 V HA 0.047 4.163 4.120 -0.007 0.000 0.268 111 V C 1.778 177.683 176.094 -0.316 0.000 1.046 111 V CA -0.129 61.968 62.300 -0.339 0.000 0.970 111 V CB 0.578 32.174 31.823 -0.378 0.000 1.001 111 V HN 0.166 nan 8.190 nan 0.000 0.476 112 I N 3.976 124.350 120.570 -0.326 0.000 2.202 112 I HA -0.082 4.083 4.170 -0.007 0.000 0.242 112 I C 1.047 176.901 176.117 -0.438 0.000 1.091 112 I CA 1.481 62.568 61.300 -0.354 0.000 1.368 112 I CB 0.083 37.831 38.000 -0.420 0.000 1.058 112 I HN 0.870 nan 8.210 nan 0.000 0.410 113 C N -2.990 115.999 119.300 -0.518 0.000 3.275 113 C HA 0.379 4.835 4.460 -0.007 0.000 0.340 113 C C 0.290 175.073 174.990 -0.344 0.000 1.366 113 C CA -0.840 57.867 59.018 -0.519 0.000 1.227 113 C CB 1.239 28.491 27.740 -0.813 0.000 1.512 113 C HN 0.695 nan 8.230 nan 0.000 0.461 114 H N -0.852 118.102 119.070 -0.193 0.000 2.992 114 H HA -0.120 4.432 4.556 -0.007 0.000 0.266 114 H C 0.940 176.283 175.328 0.025 0.000 1.200 114 H CA 0.511 56.518 56.048 -0.068 0.000 1.135 114 H CB -1.362 28.472 29.762 0.120 0.000 1.282 114 H HN 1.281 nan 8.280 nan 0.000 0.351 115 G N 0.833 109.649 108.800 0.028 0.000 2.491 115 G HA2 0.371 4.327 3.960 -0.007 0.000 0.238 115 G HA3 0.371 4.327 3.960 -0.007 0.000 0.238 115 G C 0.235 175.209 174.900 0.122 0.000 1.277 115 G CA -0.270 44.828 45.100 -0.003 0.000 0.851 115 G HN 0.316 nan 8.290 nan 0.000 0.573 116 I N 3.191 123.820 120.570 0.098 0.000 2.321 116 I HA 0.191 4.357 4.170 -0.007 0.000 0.291 116 I C -2.027 174.089 176.117 -0.001 0.000 0.998 116 I CA -2.015 59.296 61.300 0.019 0.000 1.227 116 I CB 2.186 40.105 38.000 -0.135 0.000 1.368 116 I HN 0.237 nan 8.210 nan 0.000 0.466 117 P HA -0.014 nan 4.420 nan 0.000 0.264 117 P C -1.181 176.096 177.300 -0.038 0.000 1.183 117 P CA 0.426 63.515 63.100 -0.020 0.000 0.763 117 P CB 0.453 32.140 31.700 -0.021 0.000 0.807 118 D N -0.381 120.007 120.400 -0.021 0.000 3.376 118 D HA 0.028 4.664 4.640 -0.007 0.000 0.344 118 D C 0.378 176.669 176.300 -0.015 0.000 1.428 118 D CA -0.338 53.650 54.000 -0.021 0.000 0.949 118 D CB -0.635 40.166 40.800 0.002 0.000 1.451 118 D HN 0.165 nan 8.370 nan 0.000 0.578 119 S N -1.302 114.391 115.700 -0.011 0.000 2.603 119 S HA 0.052 4.518 4.470 -0.007 0.000 0.229 119 S C 0.543 175.140 174.600 -0.005 0.000 0.972 119 S CA 0.147 58.340 58.200 -0.011 0.000 0.935 119 S CB -1.180 62.011 63.200 -0.014 0.000 0.769 119 S HN 0.514 nan 8.310 nan 0.000 0.536 120 T N 3.050 117.607 114.554 0.005 0.000 2.871 120 T HA 0.216 4.561 4.350 -0.007 0.000 0.296 120 T C -0.084 174.614 174.700 -0.005 0.000 0.998 120 T CA -0.017 62.089 62.100 0.009 0.000 1.162 120 T CB 0.601 69.483 68.868 0.023 0.000 0.947 120 T HN 0.126 nan 8.240 nan 0.000 0.536 121 V N 5.970 125.882 119.914 -0.004 0.000 2.383 121 V HA 0.307 4.423 4.120 -0.007 0.000 0.275 121 V C 0.644 176.732 176.094 -0.009 0.000 1.036 121 V CA -0.733 61.563 62.300 -0.007 0.000 0.889 121 V CB 0.937 32.759 31.823 -0.002 0.000 0.985 121 V HN 0.754 nan 8.190 nan 0.000 0.459 122 I N 4.172 124.733 120.570 -0.016 0.000 2.634 122 I HA 0.265 4.431 4.170 -0.007 0.000 0.284 122 I C 0.678 176.794 176.117 -0.001 0.000 1.124 122 I CA 0.810 62.098 61.300 -0.019 0.000 1.417 122 I CB 1.207 39.190 38.000 -0.027 0.000 1.396 122 I HN 0.622 nan 8.210 nan 0.000 0.571 123 T N 3.361 117.922 114.554 0.011 0.000 2.887 123 T HA 0.256 4.602 4.350 -0.007 0.000 0.292 123 T C -1.065 173.668 174.700 0.055 0.000 1.087 123 T CA -0.740 61.380 62.100 0.033 0.000 1.009 123 T CB 1.119 70.012 68.868 0.042 0.000 1.203 123 T HN 0.510 nan 8.240 nan 0.000 0.518 124 D N 0.673 121.110 120.400 0.062 0.000 2.533 124 D HA 0.395 5.030 4.640 -0.007 0.000 0.236 124 D C 1.344 177.718 176.300 0.123 0.000 1.137 124 D CA 2.008 56.055 54.000 0.079 0.000 0.867 124 D CB 0.202 41.042 40.800 0.066 0.000 1.170 124 D HN 0.939 nan 8.370 nan 0.000 0.474 125 G N 1.751 110.639 108.800 0.148 0.000 2.195 125 G HA2 -0.248 3.707 3.960 -0.007 0.000 0.246 125 G HA3 -0.248 3.707 3.960 -0.007 0.000 0.246 125 G C 0.040 175.153 174.900 0.356 0.000 0.984 125 G CA -0.250 44.990 45.100 0.234 0.000 0.633 125 G HN 0.542 nan 8.290 nan 0.000 0.525 126 D N 0.851 121.372 120.400 0.202 0.000 2.357 126 D HA 0.513 5.149 4.640 -0.007 0.000 0.242 126 D C 1.188 177.504 176.300 0.027 0.000 1.153 126 D CA 0.499 54.515 54.000 0.026 0.000 0.918 126 D CB 0.954 41.702 40.800 -0.087 0.000 1.181 126 D HN 0.768 nan 8.370 nan 0.000 0.435 127 I N -2.122 118.343 120.570 -0.174 0.000 2.433 127 I HA 0.541 4.706 4.170 -0.007 0.000 0.292 127 I C -0.905 175.100 176.117 -0.186 0.000 1.001 127 I CA -0.971 60.275 61.300 -0.090 0.000 1.119 127 I CB 1.839 39.825 38.000 -0.022 0.000 1.289 127 I HN -0.139 nan 8.210 nan 0.000 0.438 128 V N 5.591 125.455 119.914 -0.084 0.000 2.409 128 V HA 0.322 4.437 4.120 -0.007 0.000 0.290 128 V C -0.112 175.955 176.094 -0.045 0.000 1.017 128 V CA -0.529 61.725 62.300 -0.076 0.000 0.841 128 V CB 1.296 33.115 31.823 -0.007 0.000 1.003 128 V HN 0.846 nan 8.190 nan 0.000 0.426 129 N N 5.333 123.948 118.700 -0.143 0.000 2.444 129 N HA 0.452 5.188 4.740 -0.007 0.000 0.271 129 N C -1.034 174.431 175.510 -0.076 0.000 1.069 129 N CA -0.191 52.755 53.050 -0.172 0.000 0.965 129 N CB 1.131 39.463 38.487 -0.258 0.000 1.092 129 N HN 0.611 nan 8.380 nan 0.000 0.476 130 I N 2.018 122.589 120.570 0.003 0.000 2.406 130 I HA 0.194 4.359 4.170 -0.007 0.000 0.290 130 I C -0.346 175.759 176.117 -0.019 0.000 0.999 130 I CA -0.802 60.507 61.300 0.014 0.000 1.124 130 I CB 1.851 39.894 38.000 0.072 0.000 1.289 130 I HN 0.330 nan 8.210 nan 0.000 0.441 131 D N 6.536 126.909 120.400 -0.046 0.000 2.425 131 D HA 0.444 5.080 4.640 -0.007 0.000 0.240 131 D C -1.269 175.005 176.300 -0.043 0.000 1.080 131 D CA -0.233 53.739 54.000 -0.045 0.000 0.836 131 D CB 2.133 42.900 40.800 -0.055 0.000 1.125 131 D HN 0.118 nan 8.370 nan 0.000 0.525 132 V N 3.187 123.096 119.914 -0.007 0.000 2.540 132 V HA 0.570 4.686 4.120 -0.007 0.000 0.302 132 V C 0.192 176.315 176.094 0.048 0.000 1.035 132 V CA -0.623 61.677 62.300 0.001 0.000 0.873 132 V CB 1.915 33.744 31.823 0.010 0.000 0.992 132 V HN 0.722 nan 8.190 nan 0.000 0.428 133 T N 1.338 115.921 114.554 0.047 0.000 2.886 133 T HA 0.886 5.231 4.350 -0.007 0.000 0.292 133 T C -0.562 174.237 174.700 0.165 0.000 1.012 133 T CA -0.643 61.547 62.100 0.150 0.000 0.982 133 T CB 2.020 70.946 68.868 0.097 0.000 1.018 133 T HN 1.056 nan 8.240 nan 0.000 0.451 134 A N 2.246 125.207 122.820 0.236 0.000 2.355 134 A HA 0.729 5.045 4.320 -0.007 0.000 0.317 134 A C -1.622 176.133 177.584 0.284 0.000 1.094 134 A CA -0.903 51.259 52.037 0.208 0.000 0.764 134 A CB 1.231 20.313 19.000 0.137 0.000 1.230 134 A HN 0.972 nan 8.150 nan 0.000 0.448 135 Y N 2.645 123.003 120.300 0.097 0.000 2.328 135 Y HA 0.731 5.277 4.550 -0.007 0.000 0.333 135 Y C -0.874 175.004 175.900 -0.036 0.000 0.958 135 Y CA -1.031 57.032 58.100 -0.063 0.000 1.167 135 Y CB 1.031 39.435 38.460 -0.093 0.000 1.151 135 Y HN 0.754 nan 8.280 nan 0.000 0.470 136 I N 4.672 124.964 120.570 -0.463 0.000 2.787 136 I HA 0.493 4.659 4.170 -0.007 0.000 0.294 136 I C 0.368 176.265 176.117 -0.366 0.000 1.365 136 I CA -0.054 61.042 61.300 -0.339 0.000 1.029 136 I CB 2.007 39.939 38.000 -0.113 0.000 1.313 136 I HN 0.777 nan 8.210 nan 0.000 0.431 137 G N 4.180 112.805 108.800 -0.292 0.000 2.168 137 G HA2 -0.112 3.844 3.960 -0.007 0.000 0.257 137 G HA3 -0.112 3.844 3.960 -0.007 0.000 0.257 137 G C 1.104 175.826 174.900 -0.296 0.000 0.997 137 G CA 0.609 45.579 45.100 -0.218 0.000 0.708 137 G HN 2.229 nan 8.290 nan 0.000 0.520 138 G N -2.862 105.602 108.800 -0.560 0.000 2.162 138 G HA2 0.115 4.071 3.960 -0.007 0.000 0.260 138 G HA3 0.115 4.071 3.960 -0.007 0.000 0.260 138 G C 0.900 175.616 174.900 -0.307 0.000 0.976 138 G CA 1.601 46.438 45.100 -0.439 0.000 0.655 138 G HN 2.425 nan 8.290 nan 0.000 0.533 139 V N -3.634 116.014 119.914 -0.443 0.000 3.130 139 V HA 0.878 4.994 4.120 -0.007 0.000 0.310 139 V C -0.137 175.890 176.094 -0.113 0.000 1.158 139 V CA -1.610 60.620 62.300 -0.117 0.000 1.029 139 V CB 1.953 33.767 31.823 -0.016 0.000 1.057 139 V HN 0.320 nan 8.190 nan 0.000 0.436 140 H N 0.752 119.963 119.070 0.236 0.000 2.533 140 H HA 0.783 5.334 4.556 -0.007 0.000 0.343 140 H C 0.011 175.441 175.328 0.171 0.000 1.160 140 H CA 0.064 56.289 56.048 0.296 0.000 1.218 140 H CB 2.340 32.373 29.762 0.452 0.000 1.566 140 H HN 1.162 nan 8.280 nan 0.000 0.522 141 G N 0.507 109.490 108.800 0.305 0.000 2.542 141 G HA2 0.349 4.304 3.960 -0.007 0.000 0.311 141 G HA3 0.349 4.304 3.960 -0.007 0.000 0.311 141 G C -1.386 173.657 174.900 0.237 0.000 1.298 141 G CA -0.438 44.778 45.100 0.193 0.000 0.973 141 G HN 0.552 nan 8.290 nan 0.000 0.487 142 D N -0.451 120.045 120.400 0.160 0.000 2.863 142 D HA 0.655 5.291 4.640 -0.007 0.000 0.245 142 D C -0.675 175.690 176.300 0.107 0.000 1.211 142 D CA -0.289 53.834 54.000 0.204 0.000 0.888 142 D CB 2.315 43.200 40.800 0.142 0.000 1.483 142 D HN 0.425 nan 8.370 nan 0.000 0.533 143 T N 2.134 116.740 114.554 0.087 0.000 2.885 143 T HA 0.671 5.017 4.350 -0.007 0.000 0.322 143 T C -1.987 172.697 174.700 -0.027 0.000 1.387 143 T CA -0.665 61.440 62.100 0.008 0.000 1.041 143 T CB 0.898 69.784 68.868 0.028 0.000 1.287 143 T HN 0.664 nan 8.240 nan 0.000 0.491 144 N N 1.278 119.911 118.700 -0.112 0.000 2.710 144 N HA 0.802 5.538 4.740 -0.007 0.000 0.257 144 N C -1.613 173.735 175.510 -0.270 0.000 1.327 144 N CA -0.443 52.525 53.050 -0.138 0.000 0.861 144 N CB 1.563 39.974 38.487 -0.127 0.000 1.532 144 N HN 0.935 nan 8.380 nan 0.000 0.499 145 A N -0.159 122.428 122.820 -0.389 0.000 2.606 145 A HA 0.778 5.094 4.320 -0.007 0.000 0.293 145 A C -1.324 175.623 177.584 -1.063 0.000 1.082 145 A CA -0.699 50.821 52.037 -0.862 0.000 0.685 145 A CB 1.295 19.885 19.000 -0.685 0.000 1.284 145 A HN 0.637 nan 8.150 nan 0.000 0.408 146 T N 1.406 115.026 114.554 -1.557 0.000 2.771 146 T HA 0.627 4.973 4.350 -0.007 0.000 0.281 146 T C -1.136 173.175 174.700 -0.648 0.000 0.982 146 T CA 0.292 61.892 62.100 -0.833 0.000 0.978 146 T CB -0.050 68.409 68.868 -0.682 0.000 0.930 146 T HN 0.319 nan 8.240 nan 0.000 0.447 147 F N 4.941 124.812 119.950 -0.132 0.000 2.467 147 F HA 0.426 4.949 4.527 -0.007 0.000 0.336 147 F C -1.959 173.826 175.800 -0.024 0.000 1.123 147 F CA -2.530 55.444 58.000 -0.043 0.000 0.964 147 F CB 1.881 40.847 39.000 -0.056 0.000 1.136 147 F HN 0.307 nan 8.300 nan 0.000 0.447 148 P HA 0.280 nan 4.420 nan 0.000 0.275 148 P C -1.274 176.100 177.300 0.124 0.000 1.228 148 P CA -0.344 62.837 63.100 0.136 0.000 0.786 148 P CB 1.456 33.232 31.700 0.126 0.000 0.927 149 A N 2.567 125.445 122.820 0.097 0.000 2.267 149 A HA 0.671 4.986 4.320 -0.007 0.000 0.315 149 A C 0.773 178.402 177.584 0.075 0.000 1.297 149 A CA 0.131 52.210 52.037 0.069 0.000 0.865 149 A CB -0.170 18.858 19.000 0.046 0.000 1.165 149 A HN 0.856 nan 8.150 nan 0.000 0.513 150 G N 2.107 110.945 108.800 0.063 0.000 2.575 150 G HA2 -0.176 3.779 3.960 -0.007 0.000 0.267 150 G HA3 -0.176 3.779 3.960 -0.007 0.000 0.267 150 G C -0.552 174.391 174.900 0.072 0.000 1.264 150 G CA 0.128 45.264 45.100 0.060 0.000 0.935 150 G HN 0.769 nan 8.290 nan 0.000 0.568 151 D N 0.556 120.996 120.400 0.068 0.000 2.316 151 D HA 0.489 5.124 4.640 -0.007 0.000 0.245 151 D C 0.414 176.767 176.300 0.088 0.000 1.171 151 D CA -0.048 53.992 54.000 0.067 0.000 0.856 151 D CB 1.513 42.342 40.800 0.048 0.000 1.090 151 D HN 0.396 nan 8.370 nan 0.000 0.476 152 V N 1.955 121.929 119.914 0.101 0.000 2.539 152 V HA 0.487 4.603 4.120 -0.007 0.000 0.292 152 V C 0.711 176.860 176.094 0.091 0.000 1.045 152 V CA -1.032 61.355 62.300 0.146 0.000 0.945 152 V CB 1.609 33.539 31.823 0.180 0.000 0.993 152 V HN 0.672 nan 8.190 nan 0.000 0.464 153 A N 2.703 125.565 122.820 0.070 0.000 2.520 153 A HA 0.096 4.412 4.320 -0.007 0.000 0.235 153 A C 1.189 178.725 177.584 -0.079 0.000 1.065 153 A CA -0.084 51.919 52.037 -0.057 0.000 0.764 153 A CB -0.083 18.799 19.000 -0.198 0.000 1.002 153 A HN 0.930 nan 8.150 nan 0.000 0.502 154 D N 0.616 120.963 120.400 -0.088 0.000 2.123 154 D HA -0.183 4.453 4.640 -0.007 0.000 0.196 154 D C 1.686 177.937 176.300 -0.082 0.000 0.992 154 D CA 1.907 55.870 54.000 -0.061 0.000 0.833 154 D CB -0.150 40.615 40.800 -0.057 0.000 0.954 154 D HN 0.878 nan 8.370 nan 0.000 0.455 155 E N -0.306 119.785 120.200 -0.182 0.000 2.085 155 E HA -0.217 4.129 4.350 -0.007 0.000 0.194 155 E C 1.830 178.363 176.600 -0.111 0.000 0.994 155 E CA 1.186 57.474 56.400 -0.188 0.000 0.801 155 E CB 0.005 29.490 29.700 -0.359 0.000 0.743 155 E HN 0.536 nan 8.360 nan 0.000 0.453 156 H N -0.990 118.035 119.070 -0.076 0.000 2.403 156 H HA 0.034 4.586 4.556 -0.005 0.000 0.298 156 H C 2.328 177.679 175.328 0.039 0.000 1.059 156 H CA 0.831 56.870 56.048 -0.014 0.000 1.363 156 H CB 0.083 29.830 29.762 -0.025 0.000 1.410 156 H HN 0.022 nan 8.280 nan 0.000 0.528 157 R N 1.121 121.706 120.500 0.142 0.000 2.083 157 R HA -0.141 4.194 4.340 -0.007 0.000 0.237 157 R C 1.939 178.273 176.300 0.056 0.000 1.137 157 R CA 1.330 57.486 56.100 0.094 0.000 0.951 157 R CB -0.225 30.111 30.300 0.060 0.000 0.851 157 R HN 0.286 nan 8.270 nan 0.000 0.434 158 L N 0.515 121.755 121.223 0.028 0.000 2.109 158 L HA -0.153 4.182 4.340 -0.007 0.000 0.207 158 L C 2.442 179.313 176.870 0.001 0.000 1.086 158 L CA 0.441 55.276 54.840 -0.008 0.000 0.760 158 L CB -0.396 41.647 42.059 -0.026 0.000 0.910 158 L HN 0.272 nan 8.230 nan 0.000 0.437 159 L N -0.541 120.687 121.223 0.010 0.000 2.012 159 L HA -0.191 4.144 4.340 -0.007 0.000 0.210 159 L C 2.350 179.194 176.870 -0.043 0.000 1.073 159 L CA 1.780 56.527 54.840 -0.155 0.000 0.748 159 L CB -0.410 41.539 42.059 -0.182 0.000 0.891 159 L HN -0.074 nan 8.230 nan 0.000 0.431 160 V N -0.077 119.868 119.914 0.052 0.000 2.307 160 V HA -0.262 3.853 4.120 -0.007 0.000 0.245 160 V C 2.265 178.429 176.094 0.117 0.000 1.045 160 V CA 1.999 64.387 62.300 0.146 0.000 1.024 160 V CB -0.808 31.105 31.823 0.151 0.000 0.651 160 V HN 0.465 nan 8.190 nan 0.000 0.449 161 D N -0.255 120.166 120.400 0.034 0.000 2.178 161 D HA -0.122 4.513 4.640 -0.007 0.000 0.201 161 D C 2.410 178.689 176.300 -0.036 0.000 0.980 161 D CA 1.105 55.086 54.000 -0.033 0.000 0.842 161 D CB -0.191 40.595 40.800 -0.024 0.000 0.948 161 D HN 0.381 nan 8.370 nan 0.000 0.472 162 R N -0.181 120.327 120.500 0.013 0.000 2.119 162 R HA 0.033 4.369 4.340 -0.007 0.000 0.222 162 R C 2.225 178.656 176.300 0.219 0.000 1.088 162 R CA 0.991 57.175 56.100 0.140 0.000 0.984 162 R CB -0.132 30.135 30.300 -0.054 0.000 0.884 162 R HN 0.063 nan 8.270 nan 0.000 0.447 163 T N 0.651 115.274 114.554 0.114 0.000 2.777 163 T HA -0.143 4.202 4.350 -0.007 0.000 0.266 163 T C 1.727 176.407 174.700 -0.033 0.000 1.040 163 T CA 1.139 63.318 62.100 0.131 0.000 1.141 163 T CB -0.115 68.866 68.868 0.188 0.000 0.868 163 T HN 0.257 nan 8.240 nan 0.000 0.444 164 R N 0.949 121.201 120.500 -0.412 0.000 2.081 164 R HA -0.150 4.186 4.340 -0.007 0.000 0.235 164 R C 2.415 178.468 176.300 -0.412 0.000 1.131 164 R CA 1.807 57.320 56.100 -0.977 0.000 0.960 164 R CB -0.176 29.393 30.300 -1.218 0.000 0.856 164 R HN 0.278 nan 8.270 nan 0.000 0.436 165 E N 0.394 120.455 120.200 -0.232 0.000 2.077 165 E HA -0.123 4.223 4.350 -0.007 0.000 0.193 165 E C 1.680 178.119 176.600 -0.267 0.000 0.989 165 E CA 1.680 57.950 56.400 -0.216 0.000 0.800 165 E CB -0.215 29.401 29.700 -0.140 0.000 0.746 165 E HN 0.443 nan 8.360 nan 0.000 0.452 166 A N -0.372 122.382 122.820 -0.110 0.000 1.933 166 A HA -0.174 4.142 4.320 -0.007 0.000 0.218 166 A C 2.430 179.988 177.584 -0.043 0.000 1.175 166 A CA 2.102 54.117 52.037 -0.037 0.000 0.628 166 A CB -1.058 18.097 19.000 0.257 0.000 0.814 166 A HN 0.381 nan 8.150 nan 0.000 0.444 167 T N 0.049 114.575 114.554 -0.046 0.000 2.708 167 T HA -0.130 4.215 4.350 -0.007 0.000 0.266 167 T C 1.944 176.625 174.700 -0.033 0.000 1.037 167 T CA 1.653 63.741 62.100 -0.021 0.000 1.146 167 T CB -0.246 68.616 68.868 -0.010 0.000 0.865 167 T HN 0.280 nan 8.240 nan 0.000 0.435 168 M N 1.081 120.626 119.600 -0.092 0.000 2.132 168 M HA 0.067 4.543 4.480 -0.007 0.000 0.263 168 M C 2.254 178.505 176.300 -0.083 0.000 1.065 168 M CA 1.290 56.542 55.300 -0.080 0.000 1.122 168 M CB -1.084 31.448 32.600 -0.114 0.000 1.365 168 M HN 0.195 nan 8.290 nan 0.000 0.411 169 R N -0.101 120.323 120.500 -0.126 0.000 2.096 169 R HA -0.071 4.264 4.340 -0.007 0.000 0.235 169 R C 2.288 178.559 176.300 -0.048 0.000 1.127 169 R CA 1.504 57.535 56.100 -0.115 0.000 0.968 169 R CB -0.553 29.632 30.300 -0.192 0.000 0.861 169 R HN 0.397 nan 8.270 nan 0.000 0.440 170 A N 1.235 124.043 122.820 -0.020 0.000 1.898 170 A HA -0.125 4.191 4.320 -0.007 0.000 0.216 170 A C 2.143 179.751 177.584 0.040 0.000 1.181 170 A CA 1.129 53.184 52.037 0.030 0.000 0.620 170 A CB -0.440 18.601 19.000 0.068 0.000 0.819 170 A HN 0.178 nan 8.150 nan 0.000 0.442 171 I N 0.224 120.810 120.570 0.027 0.000 2.286 171 I HA -0.245 3.921 4.170 -0.007 0.000 0.248 171 I C 1.552 177.666 176.117 -0.004 0.000 1.115 171 I CA 1.065 62.375 61.300 0.017 0.000 1.392 171 I CB -0.348 37.647 38.000 -0.009 0.000 1.065 171 I HN 0.281 nan 8.210 nan 0.000 0.418 172 N N 0.157 118.847 118.700 -0.017 0.000 2.515 172 N HA -0.088 4.648 4.740 -0.007 0.000 0.185 172 N C 1.737 177.243 175.510 -0.007 0.000 1.109 172 N CA 1.438 54.475 53.050 -0.023 0.000 0.903 172 N CB -0.274 38.191 38.487 -0.037 0.000 0.969 172 N HN 0.460 nan 8.380 nan 0.000 0.450 173 T N -2.922 111.637 114.554 0.009 0.000 3.100 173 T HA 0.134 4.479 4.350 -0.007 0.000 0.253 173 T C 0.752 175.474 174.700 0.036 0.000 1.118 173 T CA -0.118 61.993 62.100 0.019 0.000 1.058 173 T CB -0.138 68.744 68.868 0.024 0.000 0.953 173 T HN -0.248 nan 8.240 nan 0.000 0.515 174 V N 2.353 122.294 119.914 0.045 0.000 2.508 174 V HA 0.507 4.622 4.120 -0.007 0.000 0.281 174 V C 0.004 176.125 176.094 0.045 0.000 1.041 174 V CA -0.205 62.141 62.300 0.077 0.000 1.016 174 V CB 0.538 32.412 31.823 0.085 0.000 0.984 174 V HN 0.568 nan 8.190 nan 0.000 0.478 175 K N 6.610 127.046 120.400 0.059 0.000 2.598 175 K HA 0.421 4.737 4.320 -0.007 0.000 0.271 175 K C -3.115 173.516 176.600 0.051 0.000 0.947 175 K CA -1.539 54.771 56.287 0.038 0.000 0.854 175 K CB 2.727 35.242 32.500 0.024 0.000 1.401 175 K HN 0.307 nan 8.250 nan 0.000 0.415 176 P HA 0.078 nan 4.420 nan 0.000 0.268 176 P C 0.512 177.836 177.300 0.040 0.000 1.205 176 P CA 1.291 64.420 63.100 0.049 0.000 0.771 176 P CB 0.753 32.476 31.700 0.039 0.000 0.858 177 G N 1.696 110.522 108.800 0.044 0.000 2.241 177 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.244 177 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.244 177 G C 0.421 175.338 174.900 0.028 0.000 0.998 177 G CA 0.012 45.132 45.100 0.033 0.000 0.621 177 G HN 0.730 nan 8.290 nan 0.000 0.519 178 R N 1.587 122.106 120.500 0.031 0.000 2.543 178 R HA 0.646 4.981 4.340 -0.007 0.000 0.277 178 R C 0.877 177.184 176.300 0.012 0.000 1.074 178 R CA 0.621 56.734 56.100 0.022 0.000 1.076 178 R CB 0.432 30.750 30.300 0.029 0.000 0.993 178 R HN 0.851 nan 8.270 nan 0.000 0.459 179 A N 4.672 127.491 122.820 -0.002 0.000 2.477 179 A HA 0.065 4.381 4.320 -0.007 0.000 0.246 179 A C 0.952 178.506 177.584 -0.051 0.000 1.078 179 A CA -0.388 51.636 52.037 -0.021 0.000 0.770 179 A CB 0.207 19.195 19.000 -0.021 0.000 1.011 179 A HN 0.913 nan 8.150 nan 0.000 0.494 180 L N 3.449 124.614 121.223 -0.097 0.000 2.127 180 L HA -0.185 4.151 4.340 -0.007 0.000 0.211 180 L C 2.654 179.426 176.870 -0.163 0.000 1.089 180 L CA 2.797 57.524 54.840 -0.189 0.000 0.757 180 L CB -0.473 41.405 42.059 -0.302 0.000 0.899 180 L HN 0.881 nan 8.230 nan 0.000 0.434 181 S N -1.553 114.072 115.700 -0.124 0.000 2.500 181 S HA -0.131 4.335 4.470 -0.007 0.000 0.239 181 S C 1.934 176.491 174.600 -0.072 0.000 0.989 181 S CA 0.917 59.047 58.200 -0.115 0.000 0.951 181 S CB -1.406 61.743 63.200 -0.084 0.000 0.759 181 S HN 0.440 nan 8.310 nan 0.000 0.523 182 V N -0.387 119.499 119.914 -0.047 0.000 2.626 182 V HA -0.032 4.084 4.120 -0.007 0.000 0.252 182 V C 2.134 178.227 176.094 -0.002 0.000 1.067 182 V CA 1.224 63.516 62.300 -0.015 0.000 1.081 182 V CB -1.086 30.736 31.823 -0.001 0.000 0.686 182 V HN 0.491 nan 8.190 nan 0.000 0.468 183 I N 2.011 122.571 120.570 -0.016 0.000 2.099 183 I HA -0.135 4.031 4.170 -0.007 0.000 0.239 183 I C 2.793 178.932 176.117 0.037 0.000 1.066 183 I CA 2.131 63.444 61.300 0.021 0.000 1.324 183 I CB -1.004 37.000 38.000 0.007 0.000 1.037 183 I HN 0.442 nan 8.210 nan 0.000 0.401 184 G N -0.119 108.673 108.800 -0.013 0.000 2.422 184 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.218 184 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.218 184 G C 1.752 176.686 174.900 0.056 0.000 1.140 184 G CA 0.368 45.477 45.100 0.015 0.000 0.775 184 G HN 0.249 nan 8.290 nan 0.000 0.545 185 R N -0.148 120.370 120.500 0.029 0.000 2.083 185 R HA -0.070 4.265 4.340 -0.007 0.000 0.237 185 R C 2.581 178.925 176.300 0.074 0.000 1.137 185 R CA 1.659 57.789 56.100 0.050 0.000 0.951 185 R CB -0.403 29.913 30.300 0.028 0.000 0.851 185 R HN 0.255 nan 8.270 nan 0.000 0.434 186 V N 0.995 120.950 119.914 0.068 0.000 2.307 186 V HA -0.238 3.878 4.120 -0.007 0.000 0.245 186 V C 2.316 178.490 176.094 0.134 0.000 1.045 186 V CA 1.803 64.152 62.300 0.082 0.000 1.024 186 V CB -0.309 31.543 31.823 0.049 0.000 0.651 186 V HN 0.330 nan 8.190 nan 0.000 0.449 187 I N -0.094 120.560 120.570 0.140 0.000 2.179 187 I HA -0.270 3.896 4.170 -0.007 0.000 0.242 187 I C 2.587 178.844 176.117 0.233 0.000 1.088 187 I CA 2.036 63.453 61.300 0.195 0.000 1.357 187 I CB -0.296 37.812 38.000 0.179 0.000 1.051 187 I HN 0.381 nan 8.210 nan 0.000 0.409 188 E N 0.196 120.512 120.200 0.193 0.000 2.106 188 E HA -0.216 4.130 4.350 -0.007 0.000 0.192 188 E C 2.280 178.965 176.600 0.142 0.000 0.984 188 E CA 1.224 57.734 56.400 0.183 0.000 0.806 188 E CB 0.060 29.870 29.700 0.184 0.000 0.750 188 E HN 0.290 nan 8.360 nan 0.000 0.458 189 S N -0.764 115.013 115.700 0.130 0.000 2.356 189 S HA -0.218 4.248 4.470 -0.007 0.000 0.223 189 S C 1.845 176.497 174.600 0.086 0.000 1.032 189 S CA 1.338 59.590 58.200 0.087 0.000 1.005 189 S CB -0.471 62.779 63.200 0.083 0.000 0.867 189 S HN 0.523 nan 8.310 nan 0.000 0.449 190 Y N 2.028 122.354 120.300 0.044 0.000 2.114 190 Y HA -0.007 4.540 4.550 -0.004 0.000 0.284 190 Y C 2.488 178.465 175.900 0.128 0.000 1.143 190 Y CA 1.338 59.481 58.100 0.071 0.000 1.135 190 Y CB -1.055 37.486 38.460 0.136 0.000 0.980 190 Y HN 0.305 nan 8.280 nan 0.000 0.499 191 A N 0.503 123.448 122.820 0.208 0.000 1.908 191 A HA -0.251 4.064 4.320 -0.007 0.000 0.218 191 A C 2.011 179.620 177.584 0.042 0.000 1.181 191 A CA 2.000 54.196 52.037 0.264 0.000 0.627 191 A CB -0.862 18.341 19.000 0.339 0.000 0.818 191 A HN 0.593 nan 8.150 nan 0.000 0.445 192 N N -0.078 118.605 118.700 -0.029 0.000 2.272 192 N HA -0.138 4.598 4.740 -0.007 0.000 0.185 192 N C 1.643 176.979 175.510 -0.289 0.000 1.014 192 N CA 1.160 54.149 53.050 -0.102 0.000 0.870 192 N CB -0.471 37.993 38.487 -0.039 0.000 0.975 192 N HN 0.555 nan 8.380 nan 0.000 0.433 193 R N -0.522 119.658 120.500 -0.534 0.000 2.139 193 R HA -0.104 4.231 4.340 -0.007 0.000 0.243 193 R C 0.762 176.468 176.300 -0.989 0.000 1.145 193 R CA 1.190 56.750 56.100 -0.899 0.000 0.976 193 R CB -0.288 29.160 30.300 -1.420 0.000 0.866 193 R HN 0.322 nan 8.270 nan 0.000 0.449 194 F N -1.284 118.375 119.950 -0.484 0.000 2.661 194 F HA 0.335 4.857 4.527 -0.009 0.000 0.306 194 F C 1.303 176.747 175.800 -0.593 0.000 1.094 194 F CA 0.039 57.640 58.000 -0.665 0.000 1.254 194 F CB 0.993 39.274 39.000 -1.199 0.000 1.040 194 F HN 0.064 nan 8.300 nan 0.000 0.562 195 G N 0.147 108.799 108.800 -0.247 0.000 2.225 195 G HA2 -0.326 3.629 3.960 -0.007 0.000 0.267 195 G HA3 -0.326 3.629 3.960 -0.007 0.000 0.267 195 G C -0.176 174.765 174.900 0.070 0.000 1.024 195 G CA -0.168 44.883 45.100 -0.082 0.000 0.784 195 G HN 0.239 nan 8.290 nan 0.000 0.507 196 Y N 0.171 120.533 120.300 0.105 0.000 2.300 196 Y HA 0.460 5.007 4.550 -0.004 0.000 0.328 196 Y C 0.881 176.833 175.900 0.087 0.000 1.270 196 Y CA -1.804 56.358 58.100 0.103 0.000 1.352 196 Y CB 0.561 39.099 38.460 0.131 0.000 1.286 196 Y HN 0.104 nan 8.280 nan 0.000 0.536 197 N N 0.664 119.519 118.700 0.259 0.000 2.408 197 N HA 0.316 5.051 4.740 -0.007 0.000 0.280 197 N C -1.230 174.378 175.510 0.164 0.000 1.002 197 N CA -0.469 52.683 53.050 0.171 0.000 0.907 197 N CB 2.060 40.625 38.487 0.129 0.000 1.161 197 N HN 0.225 nan 8.380 nan 0.000 0.488 198 V N 2.308 122.323 119.914 0.168 0.000 2.498 198 V HA 0.171 4.287 4.120 -0.007 0.000 0.279 198 V C 0.754 176.956 176.094 0.181 0.000 1.048 198 V CA -0.776 61.636 62.300 0.187 0.000 0.967 198 V CB 1.546 33.511 31.823 0.237 0.000 0.988 198 V HN 0.311 nan 8.190 nan 0.000 0.473 199 V N 6.934 126.957 119.914 0.181 0.000 2.655 199 V HA 0.110 4.226 4.120 -0.007 0.000 0.300 199 V C 1.286 177.537 176.094 0.262 0.000 1.044 199 V CA 0.439 62.857 62.300 0.197 0.000 1.095 199 V CB 0.703 32.635 31.823 0.181 0.000 0.952 199 V HN 0.873 nan 8.190 nan 0.000 0.485 200 R N 1.677 122.285 120.500 0.180 0.000 2.167 200 R HA 0.094 4.430 4.340 -0.007 0.000 0.201 200 R C 0.964 177.361 176.300 0.161 0.000 1.024 200 R CA 0.224 56.404 56.100 0.132 0.000 1.053 200 R CB 0.091 30.220 30.300 -0.285 0.000 0.987 200 R HN 0.625 nan 8.270 nan 0.000 0.493 201 D N -0.092 120.343 120.400 0.058 0.000 2.347 201 D HA 0.032 4.667 4.640 -0.007 0.000 0.215 201 D C -0.418 175.574 176.300 -0.513 0.000 0.976 201 D CA 0.863 54.753 54.000 -0.184 0.000 0.884 201 D CB 0.223 40.896 40.800 -0.211 0.000 0.915 201 D HN -0.022 nan 8.370 nan 0.000 0.526 202 F N -0.220 119.745 119.950 0.024 0.000 2.532 202 F HA 0.430 4.953 4.527 -0.008 0.000 0.321 202 F C 0.822 176.684 175.800 0.103 0.000 1.089 202 F CA -0.887 57.119 58.000 0.011 0.000 0.926 202 F CB 2.014 40.966 39.000 -0.079 0.000 1.168 202 F HN -0.359 nan 8.300 nan 0.000 0.459 203 T N -1.173 113.521 114.554 0.235 0.000 2.812 203 T HA 0.780 5.125 4.350 -0.007 0.000 0.294 203 T C -0.099 174.706 174.700 0.175 0.000 1.159 203 T CA -0.925 61.203 62.100 0.047 0.000 1.008 203 T CB 1.363 70.176 68.868 -0.093 0.000 1.289 203 T HN 0.803 nan 8.240 nan 0.000 0.514 204 G N -0.142 108.597 108.800 -0.102 0.000 2.616 204 G HA2 0.595 4.550 3.960 -0.007 0.000 0.268 204 G HA3 0.595 4.550 3.960 -0.007 0.000 0.268 204 G C -0.747 174.193 174.900 0.067 0.000 1.213 204 G CA -0.611 44.537 45.100 0.080 0.000 0.926 204 G HN 1.262 nan 8.290 nan 0.000 0.523 205 H N -3.019 116.045 119.070 -0.011 0.000 3.046 205 H HA 0.579 5.131 4.556 -0.007 0.000 0.363 205 H C 0.237 175.529 175.328 -0.060 0.000 1.203 205 H CA -0.772 55.246 56.048 -0.050 0.000 1.169 205 H CB 0.692 30.496 29.762 0.070 0.000 1.851 205 H HN 0.780 nan 8.280 nan 0.000 0.546 206 G N 1.084 109.851 108.800 -0.055 0.000 2.484 206 G HA2 0.364 4.320 3.960 -0.007 0.000 0.235 206 G HA3 0.364 4.320 3.960 -0.007 0.000 0.235 206 G C -0.572 174.336 174.900 0.013 0.000 1.282 206 G CA -0.198 44.876 45.100 -0.044 0.000 0.857 206 G HN 0.835 nan 8.290 nan 0.000 0.571 207 I N 1.102 121.672 120.570 -0.000 0.000 2.775 207 I HA 0.668 4.834 4.170 -0.007 0.000 0.295 207 I C 0.365 176.523 176.117 0.068 0.000 1.287 207 I CA -0.152 61.138 61.300 -0.017 0.000 1.029 207 I CB 1.848 39.740 38.000 -0.180 0.000 1.282 207 I HN 0.834 nan 8.210 nan 0.000 0.426 208 G N 2.602 111.494 108.800 0.153 0.000 3.331 208 G HA2 0.066 4.022 3.960 -0.007 0.000 0.153 208 G HA3 0.066 4.022 3.960 -0.007 0.000 0.153 208 G C 0.547 175.609 174.900 0.269 0.000 1.216 208 G CA 0.565 45.771 45.100 0.177 0.000 1.426 208 G HN 0.566 nan 8.290 nan 0.000 0.705 209 T N -0.118 114.585 114.554 0.248 0.000 3.118 209 T HA 0.266 4.612 4.350 -0.007 0.000 0.260 209 T C 1.006 175.978 174.700 0.453 0.000 1.139 209 T CA 1.703 63.983 62.100 0.300 0.000 1.085 209 T CB -0.544 68.451 68.868 0.211 0.000 0.934 209 T HN 1.037 nan 8.240 nan 0.000 0.518 210 T N -2.198 112.603 114.554 0.411 0.000 2.916 210 T HA 0.622 4.968 4.350 -0.007 0.000 0.292 210 T C 0.112 174.948 174.700 0.228 0.000 1.055 210 T CA -1.011 61.320 62.100 0.385 0.000 1.009 210 T CB 1.587 70.625 68.868 0.283 0.000 1.118 210 T HN -0.052 nan 8.240 nan 0.000 0.497 211 F N 0.707 120.540 119.950 -0.196 0.000 2.179 211 F HA 0.181 4.704 4.527 -0.007 0.000 0.292 211 F C 1.133 176.736 175.800 -0.328 0.000 1.089 211 F CA 0.792 58.507 58.000 -0.475 0.000 1.295 211 F CB 0.174 38.646 39.000 -0.880 0.000 1.041 211 F HN 0.598 nan 8.300 nan 0.000 0.487 212 H N 1.463 120.577 119.070 0.073 0.000 2.683 212 H HA 0.199 4.750 4.556 -0.007 0.000 0.270 212 H C 0.286 175.675 175.328 0.101 0.000 1.201 212 H CA -0.142 55.918 56.048 0.019 0.000 1.277 212 H CB -0.064 29.704 29.762 0.011 0.000 1.400 212 H HN 0.299 nan 8.280 nan 0.000 0.504 213 N N 1.321 120.139 118.700 0.196 0.000 2.461 213 N HA -0.006 4.729 4.740 -0.007 0.000 0.188 213 N C 1.438 177.098 175.510 0.250 0.000 1.134 213 N CA 0.645 53.826 53.050 0.218 0.000 0.878 213 N CB 0.540 39.162 38.487 0.225 0.000 0.972 213 N HN 0.722 nan 8.380 nan 0.000 0.456 214 G N -0.766 108.152 108.800 0.195 0.000 2.259 214 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.217 214 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.217 214 G C -0.285 174.678 174.900 0.104 0.000 1.001 214 G CA 0.017 45.239 45.100 0.203 0.000 0.627 214 G HN 0.468 nan 8.290 nan 0.000 0.501 215 L N 2.438 123.552 121.223 -0.182 0.000 2.462 215 L HA 0.633 4.968 4.340 -0.007 0.000 0.272 215 L C 0.292 176.924 176.870 -0.396 0.000 1.166 215 L CA -0.239 54.122 54.840 -0.799 0.000 0.880 215 L CB 1.253 42.457 42.059 -1.426 0.000 1.142 215 L HN 0.152 nan 8.230 nan 0.000 0.473 216 V N 5.981 125.675 119.914 -0.366 0.000 2.513 216 V HA 0.456 4.572 4.120 -0.007 0.000 0.299 216 V C -0.410 175.476 176.094 -0.347 0.000 1.035 216 V CA -0.695 61.459 62.300 -0.244 0.000 0.889 216 V CB 1.928 33.653 31.823 -0.163 0.000 0.988 216 V HN 0.523 nan 8.190 nan 0.000 0.440 217 V N 6.383 126.094 119.914 -0.337 0.000 2.304 217 V HA 0.397 4.513 4.120 -0.007 0.000 0.278 217 V C -0.021 175.766 176.094 -0.511 0.000 1.018 217 V CA -0.417 61.627 62.300 -0.427 0.000 0.814 217 V CB 1.198 32.796 31.823 -0.374 0.000 1.021 217 V HN 0.623 nan 8.190 nan 0.000 0.440 218 L N 4.140 125.065 121.223 -0.496 0.000 2.417 218 L HA 0.367 4.703 4.340 -0.007 0.000 0.268 218 L C 0.943 177.490 176.870 -0.538 0.000 1.158 218 L CA -0.176 54.290 54.840 -0.623 0.000 0.819 218 L CB 0.430 41.958 42.059 -0.886 0.000 1.112 218 L HN 0.699 nan 8.230 nan 0.000 0.458 219 H N 0.381 119.361 119.070 -0.151 0.000 2.586 219 H HA 0.109 4.660 4.556 -0.007 0.000 0.273 219 H C -0.623 174.751 175.328 0.078 0.000 0.997 219 H CA -0.299 55.746 56.048 -0.005 0.000 1.177 219 H CB 0.130 29.951 29.762 0.098 0.000 1.471 219 H HN 0.530 nan 8.280 nan 0.000 0.538 220 Y N -1.795 118.574 120.300 0.114 0.000 2.631 220 Y HA 0.441 4.987 4.550 -0.007 0.000 0.328 220 Y C -0.313 175.618 175.900 0.050 0.000 1.118 220 Y CA -2.010 56.143 58.100 0.088 0.000 1.206 220 Y CB 0.670 39.175 38.460 0.076 0.000 1.337 220 Y HN -0.216 nan 8.280 nan 0.000 0.515 221 D N 1.303 121.855 120.400 0.254 0.000 2.317 221 D HA 0.229 4.864 4.640 -0.007 0.000 0.252 221 D C -1.178 175.209 176.300 0.145 0.000 1.174 221 D CA 0.097 54.169 54.000 0.121 0.000 0.866 221 D CB 0.837 41.706 40.800 0.116 0.000 1.127 221 D HN 0.608 nan 8.370 nan 0.000 0.467 222 Q N 5.310 125.113 119.800 0.006 0.000 3.258 222 Q HA 0.294 4.629 4.340 -0.007 0.000 0.214 222 Q C -2.453 173.535 176.000 -0.020 0.000 0.873 222 Q CA -1.175 54.644 55.803 0.025 0.000 0.752 222 Q CB 1.752 30.504 28.738 0.023 0.000 1.396 222 Q HN 0.245 nan 8.270 nan 0.000 0.463 223 P HA 0.035 nan 4.420 nan 0.000 0.237 223 P C 0.551 177.848 177.300 -0.005 0.000 1.178 223 P CA 0.708 63.804 63.100 -0.007 0.000 0.766 223 P CB 0.390 32.094 31.700 0.006 0.000 0.876 224 A N 0.154 122.975 122.820 0.002 0.000 2.066 224 A HA 0.038 4.353 4.320 -0.007 0.000 0.218 224 A C 1.185 178.767 177.584 -0.004 0.000 1.157 224 A CA 0.301 52.341 52.037 0.005 0.000 0.670 224 A CB -1.022 17.987 19.000 0.016 0.000 0.804 224 A HN 0.069 nan 8.150 nan 0.000 0.453 225 V N 2.469 122.370 119.914 -0.022 0.000 2.509 225 V HA -0.045 4.071 4.120 -0.007 0.000 0.297 225 V C 1.579 177.661 176.094 -0.019 0.000 1.014 225 V CA 0.819 63.099 62.300 -0.032 0.000 1.127 225 V CB 0.420 32.194 31.823 -0.081 0.000 0.925 225 V HN 0.750 nan 8.190 nan 0.000 0.480 226 E N 2.658 122.860 120.200 0.004 0.000 2.474 226 E HA -0.006 4.339 4.350 -0.007 0.000 0.194 226 E C 0.667 177.281 176.600 0.025 0.000 1.041 226 E CA -0.023 56.385 56.400 0.013 0.000 0.874 226 E CB -0.117 29.596 29.700 0.022 0.000 0.914 226 E HN 0.572 nan 8.360 nan 0.000 0.498 227 T N 3.213 117.786 114.554 0.031 0.000 2.908 227 T HA 0.132 4.478 4.350 -0.007 0.000 0.301 227 T C 0.264 174.976 174.700 0.020 0.000 1.019 227 T CA 0.105 62.244 62.100 0.065 0.000 1.152 227 T CB 0.389 69.273 68.868 0.027 0.000 0.966 227 T HN 0.076 nan 8.240 nan 0.000 0.540 228 I N 3.371 123.976 120.570 0.057 0.000 2.525 228 I HA 0.332 4.497 4.170 -0.007 0.000 0.301 228 I C 0.625 176.779 176.117 0.061 0.000 0.992 228 I CA -1.088 60.236 61.300 0.040 0.000 1.162 228 I CB 1.490 39.517 38.000 0.045 0.000 1.332 228 I HN 0.608 nan 8.210 nan 0.000 0.458 229 M N 5.256 124.890 119.600 0.057 0.000 2.200 229 M HA 0.237 4.713 4.480 -0.007 0.000 0.355 229 M C -0.178 176.194 176.300 0.120 0.000 1.283 229 M CA 0.240 55.613 55.300 0.122 0.000 1.124 229 M CB 0.351 33.045 32.600 0.155 0.000 1.625 229 M HN 0.445 nan 8.290 nan 0.000 0.463 230 Q N 2.971 122.859 119.800 0.146 0.000 2.423 230 Q HA 0.514 4.850 4.340 -0.007 0.000 0.278 230 Q C -2.515 173.546 176.000 0.102 0.000 1.097 230 Q CA -2.184 53.684 55.803 0.109 0.000 0.809 230 Q CB 2.046 30.851 28.738 0.112 0.000 1.391 230 Q HN 0.339 nan 8.270 nan 0.000 0.428 231 P HA 0.000 nan 4.420 nan 0.000 0.264 231 P C 0.483 177.816 177.300 0.056 0.000 1.193 231 P CA 1.075 64.205 63.100 0.050 0.000 0.763 231 P CB 0.418 32.137 31.700 0.033 0.000 0.810 232 G N 2.014 110.839 108.800 0.041 0.000 2.213 232 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.236 232 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.236 232 G C 0.223 175.165 174.900 0.071 0.000 0.991 232 G CA -0.336 44.791 45.100 0.045 0.000 0.629 232 G HN 0.453 nan 8.290 nan 0.000 0.517 233 M N 2.324 121.989 119.600 0.108 0.000 2.239 233 M HA 0.414 4.890 4.480 -0.007 0.000 0.348 233 M C 0.701 177.032 176.300 0.052 0.000 1.239 233 M CA 1.086 56.493 55.300 0.178 0.000 1.114 233 M CB 0.699 33.494 32.600 0.325 0.000 1.641 233 M HN 0.405 nan 8.290 nan 0.000 0.453 234 T N 1.543 116.134 114.554 0.061 0.000 2.812 234 T HA 0.807 5.153 4.350 -0.007 0.000 0.282 234 T C -0.752 173.918 174.700 -0.050 0.000 0.990 234 T CA -0.782 61.253 62.100 -0.107 0.000 0.960 234 T CB 0.809 69.647 68.868 -0.051 0.000 0.948 234 T HN 0.605 nan 8.240 nan 0.000 0.438 235 F N -1.176 118.703 119.950 -0.118 0.000 2.773 235 F HA 0.790 5.312 4.527 -0.007 0.000 0.314 235 F C -0.451 175.219 175.800 -0.216 0.000 1.160 235 F CA -1.297 56.582 58.000 -0.202 0.000 0.920 235 F CB 0.910 39.780 39.000 -0.217 0.000 1.323 235 F HN 0.689 nan 8.300 nan 0.000 0.457 236 T N -0.460 114.079 114.554 -0.026 0.000 2.945 236 T HA 0.812 5.157 4.350 -0.007 0.000 0.286 236 T C -0.811 173.977 174.700 0.148 0.000 1.025 236 T CA -0.658 61.386 62.100 -0.095 0.000 1.039 236 T CB 1.845 70.470 68.868 -0.404 0.000 1.068 236 T HN 0.711 nan 8.240 nan 0.000 0.497 237 I N 1.869 122.531 120.570 0.154 0.000 2.436 237 I HA 0.384 4.550 4.170 -0.007 0.000 0.289 237 I C -0.086 176.124 176.117 0.155 0.000 1.010 237 I CA -0.629 60.820 61.300 0.247 0.000 1.098 237 I CB 1.857 39.981 38.000 0.208 0.000 1.266 237 I HN 0.982 nan 8.210 nan 0.000 0.434 238 E N 6.380 126.663 120.200 0.138 0.000 4.071 238 E HA 0.230 4.576 4.350 -0.007 0.000 0.230 238 E C -2.924 173.395 176.600 -0.469 0.000 1.138 238 E CA -1.371 54.987 56.400 -0.068 0.000 1.388 238 E CB 0.640 30.397 29.700 0.096 0.000 1.220 238 E HN 0.193 nan 8.360 nan 0.000 0.404 239 P HA 0.061 nan 4.420 nan 0.000 0.271 239 P C -0.376 176.791 177.300 -0.221 0.000 1.216 239 P CA 0.048 62.721 63.100 -0.712 0.000 0.771 239 P CB 0.871 32.351 31.700 -0.367 0.000 0.864 240 M N 3.885 123.424 119.600 -0.102 0.000 2.205 240 M HA 0.452 4.928 4.480 -0.007 0.000 0.344 240 M C -0.006 176.294 176.300 -0.001 0.000 1.085 240 M CA -0.300 54.963 55.300 -0.062 0.000 1.001 240 M CB 1.281 33.836 32.600 -0.076 0.000 1.626 240 M HN 0.193 nan 8.290 nan 0.000 0.442 241 I N 2.839 123.398 120.570 -0.019 0.000 2.498 241 I HA 0.422 4.588 4.170 -0.007 0.000 0.290 241 I C -0.854 175.228 176.117 -0.057 0.000 1.032 241 I CA -0.925 60.380 61.300 0.007 0.000 1.073 241 I CB 2.133 40.147 38.000 0.024 0.000 1.251 241 I HN 0.608 nan 8.210 nan 0.000 0.426 242 N N 4.767 123.462 118.700 -0.008 0.000 2.362 242 N HA 0.455 5.190 4.740 -0.007 0.000 0.298 242 N C 0.639 176.154 175.510 0.008 0.000 1.048 242 N CA -0.609 52.446 53.050 0.009 0.000 0.858 242 N CB 2.578 41.106 38.487 0.069 0.000 1.218 242 N HN 0.549 nan 8.380 nan 0.000 0.488 243 L N 0.240 121.467 121.223 0.006 0.000 2.141 243 L HA 0.089 4.425 4.340 -0.007 0.000 0.209 243 L C 1.484 178.438 176.870 0.141 0.000 1.094 243 L CA 0.969 55.867 54.840 0.098 0.000 0.763 243 L CB -0.203 41.911 42.059 0.092 0.000 0.908 243 L HN 0.570 nan 8.230 nan 0.000 0.437 244 G N -1.310 107.559 108.800 0.116 0.000 2.736 244 G HA2 0.591 4.547 3.960 -0.007 0.000 0.229 244 G HA3 0.591 4.547 3.960 -0.007 0.000 0.229 244 G C -0.609 174.353 174.900 0.103 0.000 1.380 244 G CA 0.059 45.222 45.100 0.107 0.000 1.040 244 G HN 0.208 nan 8.290 nan 0.000 0.568 245 A N -1.237 121.638 122.820 0.091 0.000 2.313 245 A HA 0.497 4.813 4.320 -0.007 0.000 0.261 245 A C 1.342 178.987 177.584 0.102 0.000 1.090 245 A CA -0.494 51.594 52.037 0.084 0.000 0.807 245 A CB 0.319 19.358 19.000 0.065 0.000 1.055 245 A HN 0.534 nan 8.150 nan 0.000 0.492 246 L N -0.130 121.154 121.223 0.101 0.000 2.376 246 L HA -0.046 4.290 4.340 -0.007 0.000 0.219 246 L C -0.084 176.905 176.870 0.199 0.000 1.133 246 L CA 0.336 55.264 54.840 0.147 0.000 0.816 246 L CB -0.738 41.395 42.059 0.123 0.000 0.933 246 L HN 0.676 nan 8.230 nan 0.000 0.449 247 D N 0.246 120.710 120.400 0.106 0.000 2.488 247 D HA 0.169 4.805 4.640 -0.007 0.000 0.238 247 D C -0.443 175.931 176.300 0.124 0.000 1.138 247 D CA 0.561 54.581 54.000 0.034 0.000 0.873 247 D CB 0.313 41.113 40.800 -0.000 0.000 1.183 247 D HN 0.110 nan 8.370 nan 0.000 0.458 248 Y N -1.633 118.704 120.300 0.062 0.000 2.638 248 Y HA 0.702 5.247 4.550 -0.008 0.000 0.339 248 Y C -0.622 175.319 175.900 0.069 0.000 1.084 248 Y CA -1.280 56.857 58.100 0.063 0.000 1.068 248 Y CB 1.332 39.839 38.460 0.078 0.000 1.294 248 Y HN 0.248 nan 8.280 nan 0.000 0.480 249 E N 1.137 121.514 120.200 0.295 0.000 2.392 249 E HA 0.646 4.992 4.350 -0.007 0.000 0.269 249 E C -1.539 175.226 176.600 0.276 0.000 0.924 249 E CA -1.046 55.488 56.400 0.223 0.000 0.784 249 E CB 3.298 33.115 29.700 0.195 0.000 1.292 249 E HN 0.592 nan 8.360 nan 0.000 0.447 250 I N 1.397 122.117 120.570 0.251 0.000 2.433 250 I HA 0.295 4.461 4.170 -0.007 0.000 0.292 250 I C -0.473 175.837 176.117 0.322 0.000 1.001 250 I CA -0.931 60.502 61.300 0.221 0.000 1.119 250 I CB 0.914 39.033 38.000 0.198 0.000 1.289 250 I HN 0.335 nan 8.210 nan 0.000 0.438 251 W N 4.063 125.420 121.300 0.095 0.000 2.089 251 W HA 0.048 4.703 4.660 -0.007 0.000 0.355 251 W C 1.426 177.981 176.519 0.059 0.000 1.305 251 W CA -0.270 57.118 57.345 0.072 0.000 1.281 251 W CB -0.091 29.414 29.460 0.075 0.000 1.183 251 W HN 0.544 nan 8.180 nan 0.000 0.604 252 D N 0.528 121.067 120.400 0.233 0.000 2.271 252 D HA -0.222 4.414 4.640 -0.007 0.000 0.207 252 D C 1.497 177.879 176.300 0.137 0.000 0.983 252 D CA 1.845 55.921 54.000 0.127 0.000 0.878 252 D CB -0.454 40.373 40.800 0.045 0.000 0.920 252 D HN 0.451 nan 8.370 nan 0.000 0.479 253 D N -0.634 119.897 120.400 0.218 0.000 2.351 253 D HA -0.041 4.594 4.640 -0.007 0.000 0.216 253 D C 1.633 178.050 176.300 0.195 0.000 0.968 253 D CA 1.200 55.336 54.000 0.228 0.000 0.899 253 D CB -0.486 40.494 40.800 0.300 0.000 0.907 253 D HN 0.219 nan 8.370 nan 0.000 0.514 254 G N -1.304 107.567 108.800 0.118 0.000 2.179 254 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.260 254 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.260 254 G C 0.584 175.338 174.900 -0.244 0.000 0.977 254 G CA 0.382 45.425 45.100 -0.095 0.000 0.641 254 G HN 0.429 nan 8.290 nan 0.000 0.533 255 W N -0.329 121.075 121.300 0.174 0.000 3.772 255 W HA 0.311 4.967 4.660 -0.008 0.000 0.224 255 W C 1.161 177.752 176.519 0.121 0.000 1.009 255 W CA 0.595 58.058 57.345 0.196 0.000 1.889 255 W CB 0.079 29.697 29.460 0.262 0.000 0.909 255 W HN 0.135 nan 8.180 nan 0.000 0.794 256 T N 3.017 117.739 114.554 0.280 0.000 2.784 256 T HA 0.245 4.591 4.350 -0.007 0.000 0.291 256 T C -0.110 174.414 174.700 -0.293 0.000 0.942 256 T CA 0.239 62.263 62.100 -0.126 0.000 1.161 256 T CB 0.477 69.041 68.868 -0.506 0.000 0.885 256 T HN -0.339 nan 8.240 nan 0.000 0.534 257 V N 5.292 125.021 119.914 -0.308 0.000 2.370 257 V HA 0.443 4.559 4.120 -0.007 0.000 0.283 257 V C 0.190 176.082 176.094 -0.337 0.000 1.023 257 V CA -0.661 61.474 62.300 -0.276 0.000 0.857 257 V CB 1.436 32.996 31.823 -0.438 0.000 0.985 257 V HN 0.657 nan 8.190 nan 0.000 0.443 258 V N 3.306 123.098 119.914 -0.202 0.000 2.864 258 V HA 0.494 4.610 4.120 -0.007 0.000 0.314 258 V C 0.455 176.571 176.094 0.038 0.000 1.073 258 V CA -0.721 61.489 62.300 -0.151 0.000 0.956 258 V CB 2.575 34.324 31.823 -0.125 0.000 1.023 258 V HN 0.986 nan 8.190 nan 0.000 0.435 259 T N 0.286 114.864 114.554 0.039 0.000 2.928 259 T HA 0.096 4.442 4.350 -0.007 0.000 0.305 259 T C 0.878 175.654 174.700 0.126 0.000 1.035 259 T CA -0.026 62.140 62.100 0.109 0.000 1.145 259 T CB 0.603 69.531 68.868 0.099 0.000 0.963 259 T HN 0.712 nan 8.240 nan 0.000 0.545 260 K N 1.368 121.845 120.400 0.128 0.000 2.097 260 K HA -0.123 4.193 4.320 -0.007 0.000 0.205 260 K C 1.591 178.251 176.600 0.100 0.000 1.050 260 K CA 1.693 58.044 56.287 0.106 0.000 0.938 260 K CB -0.116 32.427 32.500 0.072 0.000 0.718 260 K HN 0.881 nan 8.250 nan 0.000 0.442 261 D N -0.527 119.932 120.400 0.099 0.000 2.340 261 D HA -0.064 4.571 4.640 -0.007 0.000 0.220 261 D C -0.085 176.287 176.300 0.119 0.000 1.039 261 D CA 0.071 54.129 54.000 0.096 0.000 0.866 261 D CB 0.244 41.094 40.800 0.084 0.000 0.913 261 D HN 0.031 nan 8.370 nan 0.000 0.523 262 R N -0.713 119.870 120.500 0.139 0.000 4.000 262 R HA -0.184 4.152 4.340 -0.007 0.000 0.362 262 R C -0.298 176.156 176.300 0.257 0.000 1.183 262 R CA 0.684 56.891 56.100 0.179 0.000 1.011 262 R CB -2.712 27.694 30.300 0.176 0.000 1.501 262 R HN 0.432 nan 8.270 nan 0.000 0.553 263 K N 0.242 120.772 120.400 0.216 0.000 2.258 263 K HA 0.141 4.457 4.320 -0.007 0.000 0.264 263 K C 0.514 177.334 176.600 0.366 0.000 1.007 263 K CA -0.219 56.219 56.287 0.252 0.000 0.941 263 K CB 0.367 32.957 32.500 0.151 0.000 0.966 263 K HN -0.108 nan 8.250 nan 0.000 0.480 264 W N 0.322 121.626 121.300 0.007 0.000 2.166 264 W HA 0.323 4.981 4.660 -0.004 0.000 0.364 264 W C 0.630 177.096 176.519 -0.090 0.000 1.344 264 W CA -0.358 56.931 57.345 -0.093 0.000 1.471 264 W CB 0.707 30.015 29.460 -0.254 0.000 1.220 264 W HN 0.400 nan 8.180 nan 0.000 0.666 265 T N -0.365 114.240 114.554 0.085 0.000 2.889 265 T HA 0.745 5.091 4.350 -0.007 0.000 0.315 265 T C -1.584 173.061 174.700 -0.093 0.000 1.291 265 T CA -0.400 61.680 62.100 -0.033 0.000 1.028 265 T CB 1.019 69.847 68.868 -0.067 0.000 1.235 265 T HN 0.682 nan 8.240 nan 0.000 0.491 266 A N 2.635 125.392 122.820 -0.105 0.000 2.556 266 A HA 0.906 5.222 4.320 -0.007 0.000 0.294 266 A C -1.142 176.361 177.584 -0.134 0.000 1.091 266 A CA -0.652 51.307 52.037 -0.131 0.000 0.704 266 A CB 2.183 21.152 19.000 -0.053 0.000 1.300 266 A HN 0.875 nan 8.150 nan 0.000 0.406 267 Q N 0.020 119.675 119.800 -0.241 0.000 2.391 267 Q HA 0.691 5.027 4.340 -0.007 0.000 0.279 267 Q C -2.224 173.514 176.000 -0.437 0.000 1.028 267 Q CA -0.434 55.243 55.803 -0.209 0.000 0.836 267 Q CB 1.727 30.325 28.738 -0.235 0.000 1.414 267 Q HN 0.644 nan 8.270 nan 0.000 0.397 268 F N 0.644 120.491 119.950 -0.171 0.000 2.613 268 F HA 0.563 5.086 4.527 -0.008 0.000 0.314 268 F C -0.575 175.115 175.800 -0.183 0.000 1.075 268 F CA -0.577 57.303 58.000 -0.200 0.000 0.945 268 F CB 2.374 41.258 39.000 -0.194 0.000 1.310 268 F HN 0.530 nan 8.300 nan 0.000 0.467 269 E N 1.484 121.639 120.200 -0.075 0.000 2.321 269 E HA 0.332 4.678 4.350 -0.007 0.000 0.281 269 E C -2.008 174.480 176.600 -0.187 0.000 0.910 269 E CA -0.591 55.764 56.400 -0.074 0.000 0.770 269 E CB 1.432 31.106 29.700 -0.043 0.000 1.225 269 E HN 0.657 nan 8.360 nan 0.000 0.417 270 H N 1.429 120.506 119.070 0.013 0.000 2.865 270 H HA 0.373 4.924 4.556 -0.007 0.000 0.372 270 H C -0.824 174.463 175.328 -0.068 0.000 1.173 270 H CA -0.534 55.505 56.048 -0.017 0.000 1.147 270 H CB 2.421 32.168 29.762 -0.025 0.000 1.805 270 H HN 0.415 nan 8.280 nan 0.000 0.553 271 T N 3.310 117.914 114.554 0.083 0.000 2.845 271 T HA 0.489 4.834 4.350 -0.007 0.000 0.288 271 T C 0.376 174.999 174.700 -0.128 0.000 0.980 271 T CA -0.559 61.502 62.100 -0.065 0.000 1.071 271 T CB 0.381 69.225 68.868 -0.041 0.000 0.941 271 T HN 0.176 nan 8.240 nan 0.000 0.487 272 L N 3.113 124.172 121.223 -0.272 0.000 2.354 272 L HA 0.713 5.049 4.340 -0.007 0.000 0.264 272 L C -0.987 175.628 176.870 -0.425 0.000 1.008 272 L CA -1.299 53.321 54.840 -0.366 0.000 0.819 272 L CB 1.892 43.644 42.059 -0.512 0.000 1.339 272 L HN 0.391 nan 8.230 nan 0.000 0.420 273 L N 1.961 123.000 121.223 -0.307 0.000 2.346 273 L HA 0.603 4.939 4.340 -0.007 0.000 0.276 273 L C -0.731 176.012 176.870 -0.213 0.000 1.006 273 L CA -0.365 54.331 54.840 -0.240 0.000 0.817 273 L CB 2.046 44.026 42.059 -0.131 0.000 1.272 273 L HN 0.257 nan 8.230 nan 0.000 0.421 274 V N 3.971 123.786 119.914 -0.164 0.000 2.461 274 V HA 0.486 4.602 4.120 -0.007 0.000 0.275 274 V C 0.744 176.818 176.094 -0.033 0.000 1.047 274 V CA 0.134 62.396 62.300 -0.064 0.000 0.955 274 V CB 0.904 32.749 31.823 0.036 0.000 0.988 274 V HN 0.994 nan 8.190 nan 0.000 0.471 275 T N 0.206 114.743 114.554 -0.028 0.000 2.889 275 T HA 0.309 4.654 4.350 -0.007 0.000 0.278 275 T C 0.656 175.355 174.700 -0.002 0.000 0.995 275 T CA -0.654 61.435 62.100 -0.019 0.000 0.966 275 T CB 1.107 69.959 68.868 -0.027 0.000 1.237 275 T HN 0.471 nan 8.240 nan 0.000 0.591 276 D N 0.638 121.037 120.400 -0.001 0.000 2.310 276 D HA 0.007 4.642 4.640 -0.007 0.000 0.212 276 D C 1.896 178.198 176.300 0.005 0.000 0.965 276 D CA 1.728 55.731 54.000 0.005 0.000 0.879 276 D CB -0.200 40.602 40.800 0.004 0.000 0.921 276 D HN 0.829 nan 8.370 nan 0.000 0.510 277 T N -4.165 110.388 114.554 -0.001 0.000 2.975 277 T HA 0.497 4.842 4.350 -0.007 0.000 0.261 277 T C 0.964 175.663 174.700 -0.003 0.000 0.984 277 T CA 0.252 62.351 62.100 -0.001 0.000 0.911 277 T CB 1.554 70.419 68.868 -0.005 0.000 1.127 277 T HN 0.175 nan 8.240 nan 0.000 0.514 278 G N 0.572 109.368 108.800 -0.007 0.000 2.586 278 G HA2 0.471 4.427 3.960 -0.007 0.000 0.105 278 G HA3 0.471 4.427 3.960 -0.007 0.000 0.105 278 G C -1.920 172.965 174.900 -0.026 0.000 1.129 278 G CA 0.196 45.288 45.100 -0.013 0.000 1.127 278 G HN 0.613 nan 8.290 nan 0.000 0.532 279 V N 0.249 120.136 119.914 -0.045 0.000 2.925 279 V HA 0.807 4.923 4.120 -0.007 0.000 0.311 279 V C -1.536 174.504 176.094 -0.090 0.000 1.104 279 V CA -0.528 61.724 62.300 -0.079 0.000 0.954 279 V CB 1.942 33.715 31.823 -0.083 0.000 1.022 279 V HN 0.928 nan 8.190 nan 0.000 0.427 280 E N 4.777 124.908 120.200 -0.115 0.000 2.224 280 E HA 0.503 4.849 4.350 -0.007 0.000 0.265 280 E C -1.234 175.275 176.600 -0.150 0.000 0.878 280 E CA -0.740 55.593 56.400 -0.112 0.000 0.759 280 E CB 1.733 31.381 29.700 -0.088 0.000 1.164 280 E HN 0.718 nan 8.360 nan 0.000 0.414 281 I N 6.154 126.621 120.570 -0.172 0.000 2.396 281 I HA 0.028 4.194 4.170 -0.007 0.000 0.289 281 I C 1.179 177.200 176.117 -0.159 0.000 1.056 281 I CA -0.081 61.080 61.300 -0.231 0.000 1.365 281 I CB 0.821 38.585 38.000 -0.393 0.000 1.407 281 I HN 0.663 nan 8.210 nan 0.000 0.509 282 L N 4.653 125.806 121.223 -0.117 0.000 2.341 282 L HA -0.008 4.328 4.340 -0.007 0.000 0.214 282 L C 1.319 178.183 176.870 -0.011 0.000 1.115 282 L CA 0.657 55.462 54.840 -0.058 0.000 0.820 282 L CB -0.475 41.555 42.059 -0.047 0.000 0.944 282 L HN 0.703 nan 8.230 nan 0.000 0.452 283 T N -2.835 111.732 114.554 0.021 0.000 3.218 283 T HA 0.329 4.675 4.350 -0.007 0.000 0.236 283 T C -0.043 174.735 174.700 0.131 0.000 1.005 283 T CA -0.503 61.672 62.100 0.125 0.000 1.055 283 T CB -0.650 68.365 68.868 0.245 0.000 1.136 283 T HN 0.017 nan 8.240 nan 0.000 0.577 284 C N 1.307 120.626 119.300 0.033 0.000 2.454 284 C HA 0.648 5.103 4.460 -0.007 0.000 0.336 284 C C 0.952 175.966 174.990 0.040 0.000 1.189 284 C CA -1.214 57.822 59.018 0.029 0.000 1.877 284 C CB 1.014 28.731 27.740 -0.038 0.000 2.348 284 C HN 0.694 nan 8.230 nan 0.000 0.508 285 L N 0.000 121.251 121.223 0.047 0.000 2.949 285 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 285 L CA 0.000 54.866 54.840 0.043 0.000 0.813 285 L CB 0.000 42.084 42.059 0.042 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502