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 1q4d_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE SCQSALSKDP NEKRDHMVLL EFVTAAGI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 2 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 3 K N 1.978 122.362 120.400 -0.027 0.000 1.965 3 K HA 0.011 4.330 4.320 -0.003 0.000 0.218 3 K C 1.949 178.550 176.600 0.002 0.000 1.048 3 K CA 1.751 58.026 56.287 -0.020 0.000 0.960 3 K CB -1.226 31.259 32.500 -0.025 0.000 0.732 3 K HN 0.629 nan 8.250 nan 0.000 0.444 4 G N 0.926 109.747 108.800 0.034 0.000 2.432 4 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.219 4 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.219 4 G C 1.343 176.383 174.900 0.232 0.000 1.135 4 G CA 0.848 46.032 45.100 0.140 0.000 0.767 4 G HN 0.534 nan 8.290 nan 0.000 0.550 5 E N -0.051 120.222 120.200 0.121 0.000 2.108 5 E HA -0.254 4.094 4.350 -0.003 0.000 0.203 5 E C 2.242 178.932 176.600 0.150 0.000 1.022 5 E CA 1.410 57.881 56.400 0.118 0.000 0.823 5 E CB -0.125 29.590 29.700 0.024 0.000 0.744 5 E HN 0.653 nan 8.360 nan 0.000 0.456 6 E N -0.026 120.214 120.200 0.067 0.000 2.338 6 E HA -0.138 4.210 4.350 -0.003 0.000 0.197 6 E C 1.865 178.450 176.600 -0.026 0.000 1.007 6 E CA 0.251 56.662 56.400 0.019 0.000 0.849 6 E CB 0.080 29.768 29.700 -0.020 0.000 0.774 6 E HN 0.279 nan 8.360 nan 0.000 0.506 7 L N -0.369 120.816 121.223 -0.064 0.000 2.478 7 L HA -0.030 4.309 4.340 -0.003 0.000 0.223 7 L C 0.811 177.420 176.870 -0.435 0.000 1.140 7 L CA 0.417 55.052 54.840 -0.342 0.000 0.842 7 L CB 0.107 41.817 42.059 -0.582 0.000 0.953 7 L HN 0.151 nan 8.230 nan 0.000 0.452 8 F N -1.736 118.242 119.950 0.046 0.000 2.683 8 F HA 0.060 4.585 4.527 -0.002 0.000 0.306 8 F C 2.181 178.032 175.800 0.085 0.000 1.102 8 F CA 0.109 58.163 58.000 0.089 0.000 1.244 8 F CB -0.202 38.811 39.000 0.022 0.000 1.029 8 F HN -0.024 nan 8.300 nan 0.000 0.545 9 T N -2.657 111.989 114.554 0.155 0.000 3.035 9 T HA 0.220 4.568 4.350 -0.003 0.000 0.268 9 T C 1.200 175.970 174.700 0.115 0.000 1.109 9 T CA 0.853 63.020 62.100 0.111 0.000 1.119 9 T CB -0.201 68.703 68.868 0.060 0.000 0.900 9 T HN 0.206 nan 8.240 nan 0.000 0.503 10 G N 0.336 109.212 108.800 0.126 0.000 3.209 10 G HA2 0.567 4.526 3.960 -0.003 0.000 0.236 10 G HA3 0.567 4.526 3.960 -0.003 0.000 0.236 10 G C -1.172 173.835 174.900 0.179 0.000 1.329 10 G CA -0.762 44.418 45.100 0.134 0.000 1.015 10 G HN 0.204 nan 8.290 nan 0.000 0.571 11 V N 0.368 120.369 119.914 0.144 0.000 2.488 11 V HA 0.369 4.487 4.120 -0.003 0.000 0.277 11 V C -0.089 176.082 176.094 0.127 0.000 1.046 11 V CA -0.260 62.121 62.300 0.135 0.000 0.986 11 V CB 0.971 32.841 31.823 0.079 0.000 0.989 11 V HN 0.375 nan 8.190 nan 0.000 0.475 12 V N 8.016 128.035 119.914 0.175 0.000 2.448 12 V HA 0.412 4.531 4.120 -0.003 0.000 0.295 12 V C -2.161 173.984 176.094 0.085 0.000 1.025 12 V CA -1.905 60.514 62.300 0.199 0.000 0.859 12 V CB 2.075 34.161 31.823 0.439 0.000 0.988 12 V HN 0.732 nan 8.190 nan 0.000 0.431 13 P HA 0.370 nan 4.420 nan 0.000 0.271 13 P C -0.866 176.425 177.300 -0.015 0.000 1.216 13 P CA 0.033 63.128 63.100 -0.009 0.000 0.776 13 P CB 1.184 32.886 31.700 0.003 0.000 0.881 14 I N 2.591 123.108 120.570 -0.088 0.000 2.509 14 I HA 0.398 4.566 4.170 -0.003 0.000 0.293 14 I C -0.283 175.781 176.117 -0.087 0.000 1.020 14 I CA -1.052 60.199 61.300 -0.082 0.000 1.088 14 I CB 2.052 39.953 38.000 -0.165 0.000 1.267 14 I HN 0.161 nan 8.210 nan 0.000 0.430 15 L N 7.116 128.310 121.223 -0.048 0.000 2.385 15 L HA 0.682 5.021 4.340 -0.003 0.000 0.273 15 L C -1.142 175.726 176.870 -0.004 0.000 0.990 15 L CA -0.480 54.333 54.840 -0.045 0.000 0.821 15 L CB 1.949 43.993 42.059 -0.025 0.000 1.279 15 L HN 0.299 nan 8.230 nan 0.000 0.412 16 V N 4.161 124.078 119.914 0.005 0.000 2.540 16 V HA 0.666 4.784 4.120 -0.003 0.000 0.302 16 V C -0.882 175.274 176.094 0.103 0.000 1.035 16 V CA -0.624 61.737 62.300 0.102 0.000 0.873 16 V CB 1.856 33.815 31.823 0.227 0.000 0.992 16 V HN 0.691 nan 8.190 nan 0.000 0.428 17 E N 4.645 124.918 120.200 0.122 0.000 2.241 17 E HA 0.560 4.908 4.350 -0.003 0.000 0.263 17 E C -1.269 175.411 176.600 0.134 0.000 0.882 17 E CA -0.432 56.033 56.400 0.109 0.000 0.769 17 E CB 3.135 32.873 29.700 0.063 0.000 1.185 17 E HN 0.622 nan 8.360 nan 0.000 0.415 18 L N 2.158 123.474 121.223 0.155 0.000 2.408 18 L HA 0.538 4.877 4.340 -0.003 0.000 0.268 18 L C -1.343 175.520 176.870 -0.010 0.000 0.986 18 L CA -0.587 54.324 54.840 0.119 0.000 0.820 18 L CB 1.758 43.981 42.059 0.272 0.000 1.303 18 L HN 0.214 nan 8.230 nan 0.000 0.411 19 D N 3.546 123.880 120.400 -0.110 0.000 2.391 19 D HA 0.667 5.306 4.640 -0.003 0.000 0.245 19 D C -0.428 175.621 176.300 -0.419 0.000 1.069 19 D CA -0.023 53.840 54.000 -0.229 0.000 0.831 19 D CB 2.248 42.964 40.800 -0.140 0.000 1.204 19 D HN 0.762 nan 8.370 nan 0.000 0.503 20 G N 0.540 108.838 108.800 -0.837 0.000 2.574 20 G HA2 0.485 4.443 3.960 -0.003 0.000 0.299 20 G HA3 0.485 4.443 3.960 -0.003 0.000 0.299 20 G C -1.503 172.939 174.900 -0.762 0.000 1.298 20 G CA -0.503 43.970 45.100 -1.046 0.000 0.952 20 G HN 0.284 nan 8.290 nan 0.000 0.477 21 D N 0.656 120.869 120.400 -0.312 0.000 2.479 21 D HA 0.362 5.001 4.640 -0.003 0.000 0.246 21 D C -1.223 175.123 176.300 0.075 0.000 1.336 21 D CA -0.239 53.731 54.000 -0.050 0.000 0.967 21 D CB 1.880 42.650 40.800 -0.051 0.000 1.275 21 D HN 0.156 nan 8.370 nan 0.000 0.577 22 V N 4.649 124.686 119.914 0.205 0.000 2.350 22 V HA 0.280 4.398 4.120 -0.003 0.000 0.285 22 V C 0.369 176.599 176.094 0.226 0.000 1.014 22 V CA -0.730 61.668 62.300 0.164 0.000 0.831 22 V CB 1.019 32.840 31.823 -0.004 0.000 1.000 22 V HN 0.663 nan 8.190 nan 0.000 0.433 23 N N 4.193 123.033 118.700 0.234 0.000 2.708 23 N HA -0.224 4.515 4.740 -0.003 0.000 0.249 23 N C 1.166 176.730 175.510 0.091 0.000 1.097 23 N CA 1.841 55.019 53.050 0.213 0.000 0.710 23 N CB -1.035 37.627 38.487 0.293 0.000 1.032 23 N HN 1.396 nan 8.380 nan 0.000 0.551 24 G N -2.281 106.548 108.800 0.048 0.000 2.217 24 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.246 24 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.246 24 G C -0.181 174.653 174.900 -0.111 0.000 0.990 24 G CA 0.312 45.377 45.100 -0.059 0.000 0.627 24 G HN 0.679 nan 8.290 nan 0.000 0.522 25 H N 1.728 120.831 119.070 0.055 0.000 2.934 25 H HA 0.520 5.074 4.556 -0.003 0.000 0.273 25 H C 0.586 176.018 175.328 0.173 0.000 1.121 25 H CA 0.240 56.333 56.048 0.075 0.000 1.451 25 H CB 0.591 30.366 29.762 0.022 0.000 1.469 25 H HN 0.267 nan 8.280 nan 0.000 0.476 26 K N 3.750 124.273 120.400 0.205 0.000 2.143 26 K HA 0.426 4.744 4.320 -0.003 0.000 0.272 26 K C -0.826 175.934 176.600 0.265 0.000 1.001 26 K CA -0.591 55.782 56.287 0.144 0.000 0.915 26 K CB 1.101 33.619 32.500 0.030 0.000 1.047 26 K HN 0.469 nan 8.250 nan 0.000 0.458 27 F N -2.402 117.537 119.950 -0.019 0.000 2.741 27 F HA 0.556 5.082 4.527 -0.003 0.000 0.311 27 F C -1.155 174.643 175.800 -0.004 0.000 1.149 27 F CA -1.012 56.978 58.000 -0.018 0.000 0.930 27 F CB 1.305 40.273 39.000 -0.054 0.000 1.312 27 F HN 0.243 nan 8.300 nan 0.000 0.450 28 S N 0.800 116.578 115.700 0.130 0.000 2.549 28 S HA 0.859 5.328 4.470 -0.003 0.000 0.280 28 S C -1.464 173.266 174.600 0.217 0.000 1.109 28 S CA -0.750 57.489 58.200 0.065 0.000 0.905 28 S CB 2.187 65.412 63.200 0.041 0.000 1.081 28 S HN 0.655 nan 8.310 nan 0.000 0.477 29 V N 1.851 121.904 119.914 0.232 0.000 2.789 29 V HA 0.661 4.780 4.120 -0.003 0.000 0.311 29 V C -0.567 175.655 176.094 0.214 0.000 1.073 29 V CA -0.578 61.906 62.300 0.307 0.000 0.921 29 V CB 2.328 34.434 31.823 0.472 0.000 1.009 29 V HN 0.857 nan 8.190 nan 0.000 0.426 30 S N 1.762 117.569 115.700 0.179 0.000 2.500 30 S HA 0.858 5.326 4.470 -0.003 0.000 0.301 30 S C 0.047 174.668 174.600 0.035 0.000 1.092 30 S CA -0.477 57.779 58.200 0.093 0.000 1.030 30 S CB 1.865 65.098 63.200 0.054 0.000 1.031 30 S HN 1.151 nan 8.310 nan 0.000 0.483 31 G N 1.518 110.282 108.800 -0.059 0.000 2.571 31 G HA2 0.714 4.672 3.960 -0.003 0.000 0.304 31 G HA3 0.714 4.672 3.960 -0.003 0.000 0.304 31 G C -1.543 173.155 174.900 -0.337 0.000 1.314 31 G CA -0.643 44.230 45.100 -0.379 0.000 0.975 31 G HN 0.580 nan 8.290 nan 0.000 0.485 32 E N -0.501 119.446 120.200 -0.421 0.000 2.340 32 E HA 0.720 5.068 4.350 -0.003 0.000 0.273 32 E C -0.032 176.371 176.600 -0.328 0.000 0.891 32 E CA -0.727 55.501 56.400 -0.287 0.000 0.757 32 E CB 2.782 32.366 29.700 -0.193 0.000 1.231 32 E HN 0.957 nan 8.360 nan 0.000 0.439 33 G N 1.186 109.836 108.800 -0.249 0.000 2.392 33 G HA2 0.312 4.271 3.960 -0.003 0.000 0.260 33 G HA3 0.312 4.271 3.960 -0.003 0.000 0.260 33 G C -1.711 173.064 174.900 -0.209 0.000 1.226 33 G CA -0.641 44.315 45.100 -0.241 0.000 0.913 33 G HN 0.579 nan 8.290 nan 0.000 0.483 34 E N -1.244 118.813 120.200 -0.237 0.000 2.413 34 E HA 0.638 4.986 4.350 -0.003 0.000 0.277 34 E C -0.506 175.864 176.600 -0.383 0.000 0.958 34 E CA -0.926 55.327 56.400 -0.245 0.000 0.779 34 E CB 2.043 31.661 29.700 -0.136 0.000 1.278 34 E HN 1.209 nan 8.360 nan 0.000 0.456 35 G N 0.443 108.921 108.800 -0.535 0.000 2.524 35 G HA2 0.472 4.430 3.960 -0.003 0.000 0.310 35 G HA3 0.472 4.430 3.960 -0.003 0.000 0.310 35 G C -1.484 173.379 174.900 -0.062 0.000 1.279 35 G CA -0.465 44.189 45.100 -0.743 0.000 0.974 35 G HN 0.441 nan 8.290 nan 0.000 0.484 36 D N 1.179 121.667 120.400 0.147 0.000 2.363 36 D HA 0.427 5.065 4.640 -0.003 0.000 0.258 36 D C 1.212 177.732 176.300 0.368 0.000 1.259 36 D CA -0.093 54.096 54.000 0.315 0.000 0.921 36 D CB 1.220 42.204 40.800 0.306 0.000 1.201 36 D HN 0.372 nan 8.370 nan 0.000 0.524 37 A N 1.841 124.938 122.820 0.460 0.000 2.024 37 A HA -0.159 4.160 4.320 -0.003 0.000 0.220 37 A C 2.018 179.675 177.584 0.123 0.000 1.164 37 A CA 1.707 53.933 52.037 0.316 0.000 0.643 37 A CB -0.373 18.787 19.000 0.267 0.000 0.806 37 A HN 0.509 nan 8.150 nan 0.000 0.451 38 T N -1.215 113.347 114.554 0.012 0.000 2.778 38 T HA -0.179 4.170 4.350 -0.003 0.000 0.269 38 T C 0.956 175.347 174.700 -0.515 0.000 1.050 38 T CA 1.913 63.819 62.100 -0.323 0.000 1.137 38 T CB -0.405 68.122 68.868 -0.568 0.000 0.860 38 T HN 0.699 nan 8.240 nan 0.000 0.468 39 Y N -0.322 120.070 120.300 0.153 0.000 2.584 39 Y HA 0.467 5.016 4.550 -0.002 0.000 0.254 39 Y C 1.657 177.685 175.900 0.214 0.000 1.177 39 Y CA -0.677 57.522 58.100 0.165 0.000 1.216 39 Y CB -0.064 38.503 38.460 0.179 0.000 1.172 39 Y HN 0.203 nan 8.280 nan 0.000 0.529 40 G N 1.403 110.349 108.800 0.243 0.000 2.258 40 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.274 40 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.274 40 G C 0.201 175.219 174.900 0.197 0.000 1.021 40 G CA 0.492 45.719 45.100 0.212 0.000 0.798 40 G HN 0.384 nan 8.290 nan 0.000 0.507 41 K N -0.275 120.230 120.400 0.175 0.000 2.185 41 K HA 0.735 5.054 4.320 -0.003 0.000 0.269 41 K C -0.115 176.367 176.600 -0.196 0.000 0.987 41 K CA -0.846 55.378 56.287 -0.105 0.000 0.865 41 K CB 0.578 33.091 32.500 0.021 0.000 1.090 41 K HN 0.165 nan 8.250 nan 0.000 0.450 42 L N 3.238 124.247 121.223 -0.357 0.000 2.385 42 L HA 0.433 4.771 4.340 -0.003 0.000 0.273 42 L C -0.718 175.966 176.870 -0.310 0.000 0.990 42 L CA -0.804 53.847 54.840 -0.315 0.000 0.821 42 L CB 2.347 44.269 42.059 -0.229 0.000 1.279 42 L HN 0.780 nan 8.230 nan 0.000 0.412 43 T N 1.432 115.827 114.554 -0.265 0.000 2.890 43 T HA 0.810 5.159 4.350 -0.003 0.000 0.295 43 T C -0.769 173.791 174.700 -0.234 0.000 0.993 43 T CA -0.608 61.361 62.100 -0.218 0.000 0.979 43 T CB 1.283 70.044 68.868 -0.179 0.000 0.967 43 T HN 0.283 nan 8.240 nan 0.000 0.441 44 L N 1.593 122.674 121.223 -0.237 0.000 2.415 44 L HA 0.706 5.044 4.340 -0.003 0.000 0.256 44 L C -0.629 175.974 176.870 -0.446 0.000 1.010 44 L CA -0.950 53.647 54.840 -0.406 0.000 0.826 44 L CB 2.767 44.486 42.059 -0.566 0.000 1.405 44 L HN 0.667 nan 8.230 nan 0.000 0.410 45 K N 1.299 121.342 120.400 -0.596 0.000 2.426 45 K HA 0.658 4.977 4.320 -0.003 0.000 0.254 45 K C -1.857 174.346 176.600 -0.660 0.000 0.936 45 K CA -0.405 55.619 56.287 -0.440 0.000 0.801 45 K CB 1.187 33.548 32.500 -0.231 0.000 1.139 45 K HN 0.347 nan 8.250 nan 0.000 0.424 46 F N 4.353 124.174 119.950 -0.215 0.000 2.480 46 F HA 0.533 5.059 4.527 -0.002 0.000 0.329 46 F C 0.090 175.832 175.800 -0.096 0.000 1.091 46 F CA -0.824 57.042 58.000 -0.224 0.000 0.972 46 F CB 1.436 40.223 39.000 -0.354 0.000 1.150 46 F HN 0.217 nan 8.300 nan 0.000 0.467 47 I N 2.311 123.027 120.570 0.244 0.000 2.466 47 I HA 0.228 4.397 4.170 -0.003 0.000 0.289 47 I C -0.928 175.444 176.117 0.425 0.000 1.026 47 I CA -0.755 60.720 61.300 0.292 0.000 1.078 47 I CB 1.878 39.958 38.000 0.133 0.000 1.249 47 I HN 0.584 nan 8.210 nan 0.000 0.429 48 C N 5.251 124.874 119.300 0.538 0.000 2.540 48 C HA 0.188 4.646 4.460 -0.003 0.000 0.377 48 C C 1.816 176.954 174.990 0.246 0.000 1.274 48 C CA -0.067 59.185 59.018 0.389 0.000 1.718 48 C CB -0.639 27.283 27.740 0.304 0.000 2.391 48 C HN 0.954 nan 8.230 nan 0.000 0.565 49 T N 0.780 115.452 114.554 0.198 0.000 3.129 49 T HA -0.023 4.325 4.350 -0.003 0.000 0.251 49 T C 1.129 175.896 174.700 0.111 0.000 1.117 49 T CA 1.023 63.202 62.100 0.133 0.000 1.034 49 T CB -0.352 68.579 68.868 0.105 0.000 0.968 49 T HN 0.847 nan 8.240 nan 0.000 0.526 50 T N -2.712 111.919 114.554 0.129 0.000 3.054 50 T HA 0.635 4.984 4.350 -0.003 0.000 0.255 50 T C 1.288 176.044 174.700 0.093 0.000 1.035 50 T CA 0.171 62.335 62.100 0.107 0.000 0.941 50 T CB 0.379 69.324 68.868 0.128 0.000 1.026 50 T HN 0.799 nan 8.240 nan 0.000 0.533 51 G N 1.744 110.604 108.800 0.099 0.000 2.390 51 G HA2 -0.010 3.948 3.960 -0.003 0.000 0.202 51 G HA3 -0.010 3.948 3.960 -0.003 0.000 0.202 51 G C -1.483 173.463 174.900 0.076 0.000 1.210 51 G CA -0.938 44.208 45.100 0.078 0.000 1.271 51 G HN 0.449 nan 8.290 nan 0.000 0.543 52 K N 0.383 120.804 120.400 0.035 0.000 2.205 52 K HA 0.559 4.877 4.320 -0.003 0.000 0.279 52 K C -0.321 176.230 176.600 -0.083 0.000 1.027 52 K CA -0.598 55.686 56.287 -0.005 0.000 0.932 52 K CB 2.082 34.558 32.500 -0.039 0.000 1.032 52 K HN 0.414 nan 8.250 nan 0.000 0.466 53 L N 5.986 127.102 121.223 -0.177 0.000 2.410 53 L HA 0.090 4.429 4.340 -0.003 0.000 0.273 53 L C -1.550 175.075 176.870 -0.408 0.000 1.144 53 L CA -1.148 53.414 54.840 -0.464 0.000 0.863 53 L CB 0.648 42.190 42.059 -0.862 0.000 1.140 53 L HN 0.551 nan 8.230 nan 0.000 0.463 54 P HA -0.027 nan 4.420 nan 0.000 0.237 54 P C -0.176 176.779 177.300 -0.574 0.000 1.178 54 P CA 0.601 63.440 63.100 -0.434 0.000 0.766 54 P CB 0.052 31.485 31.700 -0.445 0.000 0.876 55 V N -5.180 114.319 119.914 -0.691 0.000 3.126 55 V HA 0.719 4.837 4.120 -0.003 0.000 0.314 55 V C -3.167 172.618 176.094 -0.515 0.000 1.138 55 V CA -3.343 58.538 62.300 -0.698 0.000 1.034 55 V CB 1.285 32.734 31.823 -0.623 0.000 1.075 55 V HN -0.343 nan 8.190 nan 0.000 0.442 56 P HA 0.250 nan 4.420 nan 0.000 0.276 56 P C -0.240 177.009 177.300 -0.086 0.000 1.230 56 P CA 0.133 63.151 63.100 -0.136 0.000 0.776 56 P CB 0.494 32.128 31.700 -0.111 0.000 0.888 57 W N 4.386 125.740 121.300 0.091 0.000 2.321 57 W HA -0.144 4.515 4.660 -0.002 0.000 0.306 57 W C -0.700 175.879 176.519 0.101 0.000 1.217 57 W CA 1.501 58.928 57.345 0.136 0.000 1.257 57 W CB -2.374 27.264 29.460 0.297 0.000 1.145 57 W HN 0.557 nan 8.180 nan 0.000 0.509 58 P HA -0.187 nan 4.420 nan 0.000 0.219 58 P C 1.618 179.097 177.300 0.298 0.000 1.146 58 P CA 2.691 65.989 63.100 0.331 0.000 0.808 58 P CB -0.489 31.369 31.700 0.262 0.000 0.779 59 T N -3.767 110.807 114.554 0.034 0.000 3.035 59 T HA -0.023 4.325 4.350 -0.003 0.000 0.268 59 T C 1.451 176.338 174.700 0.312 0.000 1.109 59 T CA 0.845 63.027 62.100 0.137 0.000 1.119 59 T CB -0.930 67.940 68.868 0.003 0.000 0.900 59 T HN 0.083 nan 8.240 nan 0.000 0.503 60 L N 0.261 121.524 121.223 0.068 0.000 2.616 60 L HA 0.255 4.594 4.340 -0.003 0.000 0.229 60 L C 2.463 179.072 176.870 -0.436 0.000 1.110 60 L CA -0.147 54.501 54.840 -0.321 0.000 0.884 60 L CB -0.112 41.501 42.059 -0.742 0.000 1.115 60 L HN 0.106 nan 8.230 nan 0.000 0.481 61 V N 0.714 120.618 119.914 -0.018 0.000 2.252 61 V HA -0.342 3.777 4.120 -0.003 0.000 0.249 61 V C 2.799 178.910 176.094 0.028 0.000 1.056 61 V CA 2.817 65.114 62.300 -0.005 0.000 1.022 61 V CB -0.955 30.769 31.823 -0.165 0.000 0.641 61 V HN 0.683 nan 8.190 nan 0.000 0.445 62 T N -3.292 111.358 114.554 0.160 0.000 2.881 62 T HA -0.195 4.153 4.350 -0.003 0.000 0.270 62 T C 1.717 176.530 174.700 0.188 0.000 1.068 62 T CA 1.928 64.161 62.100 0.221 0.000 1.131 62 T CB -0.616 68.507 68.868 0.425 0.000 0.871 62 T HN 0.473 nan 8.240 nan 0.000 0.479 63 T N 1.367 115.963 114.554 0.069 0.000 2.812 63 T HA 0.205 4.554 4.350 -0.003 0.000 0.264 63 T C 0.493 175.245 174.700 0.087 0.000 1.042 63 T CA 0.416 62.528 62.100 0.020 0.000 1.140 63 T CB -0.376 68.408 68.868 -0.139 0.000 0.870 63 T HN 0.288 nan 8.240 nan 0.000 0.445 69 Q N 0.514 120.248 119.800 -0.109 0.000 2.500 69 Q HA -0.082 4.256 4.340 -0.003 0.000 0.213 69 Q C 2.056 177.751 176.000 -0.507 0.000 0.974 69 Q CA 1.704 57.200 55.803 -0.513 0.000 0.918 69 Q CB -0.072 27.943 28.738 -1.204 0.000 0.980 69 Q HN 1.133 nan 8.270 nan 0.000 0.505 70 C N -1.559 117.579 119.300 -0.269 0.000 2.449 70 C HA 0.001 4.459 4.460 -0.003 0.000 0.283 70 C C 1.568 176.126 174.990 -0.721 0.000 1.453 70 C CA -0.298 58.457 59.018 -0.439 0.000 1.779 70 C CB -1.321 26.111 27.740 -0.514 0.000 1.779 70 C HN 0.255 nan 8.230 nan 0.000 0.546 71 F N 2.031 121.896 119.950 -0.142 0.000 2.732 71 F HA 0.224 4.750 4.527 -0.002 0.000 0.303 71 F C 1.510 177.299 175.800 -0.019 0.000 1.110 71 F CA -0.044 57.933 58.000 -0.039 0.000 1.355 71 F CB -0.427 38.596 39.000 0.038 0.000 1.081 71 F HN 0.039 nan 8.300 nan 0.000 0.565 72 S N 0.810 116.551 115.700 0.069 0.000 2.572 72 S HA 0.137 4.605 4.470 -0.003 0.000 0.279 72 S C 0.464 175.134 174.600 0.117 0.000 1.341 72 S CA -0.617 57.625 58.200 0.070 0.000 1.043 72 S CB 0.664 63.888 63.200 0.040 0.000 0.887 72 S HN 0.270 nan 8.310 nan 0.000 0.516 73 R N 2.015 122.545 120.500 0.050 0.000 2.210 73 R HA 0.188 4.527 4.340 -0.003 0.000 0.338 73 R C -1.599 174.678 176.300 -0.040 0.000 1.062 73 R CA -0.196 55.930 56.100 0.043 0.000 0.902 73 R CB 0.089 30.405 30.300 0.027 0.000 1.050 73 R HN 0.567 nan 8.270 nan 0.000 0.461 74 Y N 6.019 126.286 120.300 -0.055 0.000 2.341 74 Y HA 0.301 4.850 4.550 -0.003 0.000 0.340 74 Y C -1.699 174.128 175.900 -0.121 0.000 0.997 74 Y CA -2.263 55.783 58.100 -0.091 0.000 1.149 74 Y CB 1.323 39.733 38.460 -0.083 0.000 1.171 74 Y HN 0.610 nan 8.280 nan 0.000 0.494 75 P HA -0.061 nan 4.420 nan 0.000 0.267 75 P C 0.487 177.715 177.300 -0.120 0.000 1.200 75 P CA 0.275 63.295 63.100 -0.134 0.000 0.772 75 P CB 0.824 32.354 31.700 -0.284 0.000 0.855 76 D N 1.268 121.654 120.400 -0.024 0.000 2.149 76 D HA -0.273 4.365 4.640 -0.003 0.000 0.194 76 D C 1.505 177.809 176.300 0.007 0.000 1.001 76 D CA 1.307 55.311 54.000 0.008 0.000 0.849 76 D CB -0.165 40.663 40.800 0.046 0.000 0.939 76 D HN 0.584 nan 8.370 nan 0.000 0.449 77 H N -0.674 118.416 119.070 0.034 0.000 2.561 77 H HA -0.002 4.552 4.556 -0.002 0.000 0.278 77 H C 1.115 176.492 175.328 0.081 0.000 1.014 77 H CA 0.620 56.693 56.048 0.041 0.000 1.211 77 H CB -0.262 29.519 29.762 0.032 0.000 1.365 77 H HN 0.346 nan 8.280 nan 0.000 0.594 78 M N 1.176 120.610 119.600 -0.276 0.000 2.347 78 M HA 0.099 4.577 4.480 -0.003 0.000 0.302 78 M C 1.882 178.231 176.300 0.082 0.000 1.051 78 M CA -0.136 55.154 55.300 -0.017 0.000 0.988 78 M CB 0.657 33.163 32.600 -0.156 0.000 1.475 78 M HN 0.169 nan 8.290 nan 0.000 0.530 79 K N 1.567 121.958 120.400 -0.016 0.000 2.160 79 K HA -0.184 4.135 4.320 -0.003 0.000 0.206 79 K C 1.655 178.144 176.600 -0.184 0.000 1.047 79 K CA 1.650 57.888 56.287 -0.081 0.000 0.930 79 K CB -0.552 31.911 32.500 -0.062 0.000 0.720 79 K HN 0.471 nan 8.250 nan 0.000 0.450 80 R N 0.363 120.724 120.500 -0.233 0.000 2.328 80 R HA -0.047 4.292 4.340 -0.003 0.000 0.207 80 R C 0.806 176.821 176.300 -0.475 0.000 1.056 80 R CA 1.067 56.959 56.100 -0.346 0.000 1.016 80 R CB -0.403 29.674 30.300 -0.372 0.000 0.872 80 R HN 0.415 nan 8.270 nan 0.000 0.471 81 H N 0.041 119.017 119.070 -0.157 0.000 2.549 81 H HA 0.100 4.655 4.556 -0.003 0.000 0.279 81 H C -0.325 174.816 175.328 -0.312 0.000 1.018 81 H CA -0.247 55.698 56.048 -0.172 0.000 1.175 81 H CB 0.318 29.942 29.762 -0.229 0.000 1.485 81 H HN 0.177 nan 8.280 nan 0.000 0.543 82 D N 1.060 121.166 120.400 -0.489 0.000 2.517 82 D HA -0.064 4.575 4.640 -0.003 0.000 0.220 82 D C 1.085 177.147 176.300 -0.398 0.000 1.158 82 D CA -0.457 53.047 54.000 -0.827 0.000 0.992 82 D CB -0.522 39.685 40.800 -0.988 0.000 1.058 82 D HN 0.103 nan 8.370 nan 0.000 0.516 83 F N 3.044 122.709 119.950 -0.474 0.000 2.126 83 F HA -0.197 4.329 4.527 -0.002 0.000 0.299 83 F C 1.240 176.786 175.800 -0.423 0.000 1.096 83 F CA 1.445 59.166 58.000 -0.466 0.000 1.255 83 F CB -0.239 38.397 39.000 -0.608 0.000 0.997 83 F HN 0.186 nan 8.300 nan 0.000 0.479 84 F N 1.141 120.997 119.950 -0.156 0.000 2.065 84 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 84 F C 2.407 178.086 175.800 -0.202 0.000 1.112 84 F CA 1.937 59.818 58.000 -0.198 0.000 1.212 84 F CB -1.130 37.834 39.000 -0.061 0.000 0.975 84 F HN -0.111 nan 8.300 nan 0.000 0.476 85 K N 0.114 120.432 120.400 -0.137 0.000 2.155 85 K HA -0.086 4.232 4.320 -0.003 0.000 0.203 85 K C 2.237 178.794 176.600 -0.072 0.000 1.052 85 K CA 1.350 57.528 56.287 -0.181 0.000 0.948 85 K CB -0.397 31.924 32.500 -0.299 0.000 0.728 85 K HN 0.331 nan 8.250 nan 0.000 0.448 86 S N 0.810 116.386 115.700 -0.207 0.000 2.447 86 S HA -0.059 4.409 4.470 -0.003 0.000 0.233 86 S C 2.015 176.499 174.600 -0.194 0.000 1.006 86 S CA 0.875 58.958 58.200 -0.195 0.000 0.957 86 S CB -0.066 62.985 63.200 -0.247 0.000 0.773 86 S HN 0.257 nan 8.310 nan 0.000 0.507 87 A N 0.959 123.622 122.820 -0.263 0.000 2.208 87 A HA 0.418 4.737 4.320 -0.003 0.000 0.209 87 A C 0.960 178.560 177.584 0.027 0.000 1.161 87 A CA 0.061 51.999 52.037 -0.166 0.000 0.782 87 A CB -0.296 18.567 19.000 -0.229 0.000 0.816 87 A HN 0.490 nan 8.150 nan 0.000 0.477 88 M N 0.042 119.706 119.600 0.106 0.000 2.288 88 M HA 0.233 4.712 4.480 -0.003 0.000 0.334 88 M C -1.702 174.670 176.300 0.119 0.000 1.150 88 M CA -2.483 52.948 55.300 0.218 0.000 1.118 88 M CB 0.320 33.206 32.600 0.476 0.000 1.501 88 M HN -0.050 nan 8.290 nan 0.000 0.462 89 P HA -0.041 nan 4.420 nan 0.000 0.231 89 P C 0.444 177.851 177.300 0.177 0.000 1.168 89 P CA 1.068 64.285 63.100 0.196 0.000 0.779 89 P CB 0.293 31.994 31.700 0.003 0.000 0.844 90 E N 0.565 120.822 120.200 0.095 0.000 2.118 90 E HA 0.085 4.433 4.350 -0.003 0.000 0.195 90 E C 1.465 178.104 176.600 0.065 0.000 0.992 90 E CA 1.397 57.839 56.400 0.070 0.000 0.804 90 E CB -0.932 28.798 29.700 0.049 0.000 0.741 90 E HN 0.383 nan 8.360 nan 0.000 0.458 91 G N -0.729 108.113 108.800 0.070 0.000 2.610 91 G HA2 -0.043 3.916 3.960 -0.003 0.000 0.304 91 G HA3 -0.043 3.916 3.960 -0.003 0.000 0.304 91 G C -1.065 173.887 174.900 0.087 0.000 1.309 91 G CA -0.509 44.591 45.100 0.001 0.000 0.906 91 G HN 0.312 nan 8.290 nan 0.000 0.521 92 Y N -3.262 117.104 120.300 0.110 0.000 2.588 92 Y HA 0.772 5.321 4.550 -0.002 0.000 0.343 92 Y C -0.253 175.749 175.900 0.170 0.000 1.065 92 Y CA -1.603 56.596 58.100 0.165 0.000 1.038 92 Y CB 1.072 39.695 38.460 0.271 0.000 1.297 92 Y HN 0.765 nan 8.280 nan 0.000 0.467 93 V N 2.731 122.886 119.914 0.401 0.000 2.481 93 V HA 0.391 4.510 4.120 -0.003 0.000 0.286 93 V C -0.567 175.759 176.094 0.386 0.000 1.042 93 V CA -0.467 62.007 62.300 0.290 0.000 0.928 93 V CB 1.373 33.310 31.823 0.190 0.000 0.986 93 V HN 0.845 nan 8.190 nan 0.000 0.462 94 Q N 3.693 123.695 119.800 0.337 0.000 2.327 94 Q HA 0.498 4.836 4.340 -0.003 0.000 0.270 94 Q C -1.035 175.088 176.000 0.205 0.000 1.022 94 Q CA -0.495 55.500 55.803 0.320 0.000 0.773 94 Q CB 1.610 30.595 28.738 0.411 0.000 1.251 94 Q HN 0.808 nan 8.270 nan 0.000 0.457 95 E N 3.316 123.613 120.200 0.162 0.000 2.238 95 E HA 0.585 4.934 4.350 -0.003 0.000 0.267 95 E C -0.999 175.666 176.600 0.108 0.000 0.887 95 E CA -0.852 55.618 56.400 0.116 0.000 0.769 95 E CB 2.210 31.964 29.700 0.090 0.000 1.187 95 E HN 0.418 nan 8.360 nan 0.000 0.416 96 R N 0.897 121.444 120.500 0.080 0.000 2.774 96 R HA 0.527 4.866 4.340 -0.003 0.000 0.272 96 R C -1.129 175.160 176.300 -0.019 0.000 1.000 96 R CA -0.837 55.294 56.100 0.052 0.000 0.906 96 R CB 2.530 32.864 30.300 0.057 0.000 1.227 96 R HN 0.403 nan 8.270 nan 0.000 0.468 97 T N 2.379 116.888 114.554 -0.075 0.000 2.812 97 T HA 0.507 4.856 4.350 -0.003 0.000 0.282 97 T C -0.244 174.228 174.700 -0.379 0.000 0.990 97 T CA -0.477 61.459 62.100 -0.274 0.000 0.960 97 T CB 0.953 69.586 68.868 -0.391 0.000 0.948 97 T HN 0.308 nan 8.240 nan 0.000 0.438 98 I N 3.736 124.016 120.570 -0.484 0.000 2.382 98 I HA 0.385 4.553 4.170 -0.003 0.000 0.285 98 I C -0.915 174.814 176.117 -0.647 0.000 1.007 98 I CA -0.725 60.193 61.300 -0.636 0.000 1.142 98 I CB 0.951 38.527 38.000 -0.706 0.000 1.289 98 I HN 0.553 nan 8.210 nan 0.000 0.453 99 F N 6.098 125.833 119.950 -0.358 0.000 2.390 99 F HA 0.372 4.897 4.527 -0.002 0.000 0.361 99 F C -0.012 175.557 175.800 -0.384 0.000 1.124 99 F CA -0.413 57.429 58.000 -0.262 0.000 1.149 99 F CB 0.437 39.359 39.000 -0.131 0.000 1.160 99 F HN 0.235 nan 8.300 nan 0.000 0.501 100 F N 3.290 123.232 119.950 -0.013 0.000 2.421 100 F HA 0.220 4.746 4.527 -0.003 0.000 0.358 100 F C 0.757 176.556 175.800 -0.002 0.000 1.115 100 F CA -0.792 57.202 58.000 -0.010 0.000 1.160 100 F CB 0.656 39.643 39.000 -0.021 0.000 1.123 100 F HN 0.349 nan 8.300 nan 0.000 0.508 101 K N 3.912 124.385 120.400 0.121 0.000 2.511 101 K HA -0.089 4.229 4.320 -0.003 0.000 0.280 101 K C 0.153 176.795 176.600 0.069 0.000 1.008 101 K CA 0.420 56.747 56.287 0.068 0.000 1.050 101 K CB 0.190 32.716 32.500 0.043 0.000 0.889 101 K HN 0.718 nan 8.250 nan 0.000 0.484 102 D N 1.764 122.181 120.400 0.028 0.000 2.911 102 D HA -0.216 4.423 4.640 -0.003 0.000 0.227 102 D C -0.386 175.918 176.300 0.006 0.000 1.164 102 D CA 1.360 55.367 54.000 0.012 0.000 0.782 102 D CB -0.468 40.343 40.800 0.018 0.000 1.094 102 D HN 0.691 nan 8.370 nan 0.000 0.425 103 D N -2.088 118.306 120.400 -0.010 0.000 3.057 103 D HA 0.528 5.166 4.640 -0.003 0.000 0.328 103 D C 0.626 176.746 176.300 -0.301 0.000 1.317 103 D CA 0.266 54.212 54.000 -0.091 0.000 0.973 103 D CB 0.568 41.376 40.800 0.012 0.000 1.424 103 D HN 0.005 nan 8.370 nan 0.000 0.569 104 G N -0.773 107.483 108.800 -0.906 0.000 2.508 104 G HA2 0.488 4.446 3.960 -0.003 0.000 0.278 104 G HA3 0.488 4.446 3.960 -0.003 0.000 0.278 104 G C -0.468 173.911 174.900 -0.869 0.000 1.389 104 G CA -0.249 44.007 45.100 -1.406 0.000 1.050 104 G HN 0.664 nan 8.290 nan 0.000 0.522 105 N N -2.867 115.498 118.700 -0.560 0.000 2.242 105 N HA 0.481 5.219 4.740 -0.003 0.000 0.292 105 N C -1.856 173.823 175.510 0.282 0.000 1.125 105 N CA -0.826 52.164 53.050 -0.099 0.000 0.783 105 N CB 1.733 40.034 38.487 -0.310 0.000 1.558 105 N HN 0.316 nan 8.380 nan 0.000 0.472 106 Y N 0.188 120.599 120.300 0.185 0.000 2.360 106 Y HA 0.505 5.053 4.550 -0.002 0.000 0.337 106 Y C -0.038 175.832 175.900 -0.050 0.000 1.039 106 Y CA -1.043 57.147 58.100 0.150 0.000 1.109 106 Y CB 1.697 40.265 38.460 0.180 0.000 1.201 106 Y HN 0.429 nan 8.280 nan 0.000 0.458 107 K N 1.994 122.471 120.400 0.129 0.000 2.376 107 K HA 0.575 4.893 4.320 -0.003 0.000 0.257 107 K C -0.725 175.891 176.600 0.027 0.000 0.939 107 K CA -0.674 55.626 56.287 0.022 0.000 0.809 107 K CB 1.867 34.365 32.500 -0.003 0.000 1.121 107 K HN 0.760 nan 8.250 nan 0.000 0.425 108 T N -0.111 114.458 114.554 0.025 0.000 2.893 108 T HA 0.538 4.886 4.350 -0.003 0.000 0.291 108 T C -0.667 174.059 174.700 0.044 0.000 1.028 108 T CA -1.030 61.084 62.100 0.023 0.000 0.995 108 T CB 2.051 70.939 68.868 0.034 0.000 1.051 108 T HN 0.576 nan 8.240 nan 0.000 0.470 109 R N 1.008 121.534 120.500 0.042 0.000 2.532 109 R HA 0.743 5.082 4.340 -0.003 0.000 0.297 109 R C -1.527 174.815 176.300 0.071 0.000 0.984 109 R CA -0.611 55.526 56.100 0.062 0.000 0.884 109 R CB 1.569 31.897 30.300 0.046 0.000 1.182 109 R HN 1.047 nan 8.270 nan 0.000 0.442 110 A N 3.336 126.217 122.820 0.102 0.000 2.515 110 A HA 0.560 4.878 4.320 -0.003 0.000 0.296 110 A C -1.440 176.205 177.584 0.101 0.000 1.094 110 A CA -0.757 51.341 52.037 0.102 0.000 0.718 110 A CB 1.972 21.051 19.000 0.132 0.000 1.307 110 A HN 0.759 nan 8.150 nan 0.000 0.408 111 E N 0.404 120.640 120.200 0.060 0.000 2.224 111 E HA 0.518 4.867 4.350 -0.003 0.000 0.265 111 E C -1.550 175.019 176.600 -0.053 0.000 0.878 111 E CA -0.637 55.774 56.400 0.019 0.000 0.759 111 E CB 2.329 32.043 29.700 0.023 0.000 1.164 111 E HN 0.351 nan 8.360 nan 0.000 0.414 112 V N 4.553 124.344 119.914 -0.205 0.000 2.378 112 V HA 0.458 4.576 4.120 -0.003 0.000 0.288 112 V C -0.203 175.687 176.094 -0.340 0.000 1.016 112 V CA -0.494 61.608 62.300 -0.331 0.000 0.840 112 V CB 0.931 32.376 31.823 -0.632 0.000 0.994 112 V HN 0.673 nan 8.190 nan 0.000 0.431 113 K N 3.377 123.651 120.400 -0.209 0.000 2.615 113 K HA 0.588 4.906 4.320 -0.003 0.000 0.291 113 K C -1.659 174.860 176.600 -0.135 0.000 1.017 113 K CA -0.929 55.286 56.287 -0.121 0.000 0.882 113 K CB 1.448 33.933 32.500 -0.025 0.000 1.522 113 K HN 0.197 nan 8.250 nan 0.000 0.412 114 F N 1.270 121.210 119.950 -0.017 0.000 2.384 114 F HA 0.280 4.805 4.527 -0.003 0.000 0.338 114 F C 0.268 176.059 175.800 -0.015 0.000 1.103 114 F CA 0.051 58.040 58.000 -0.019 0.000 1.157 114 F CB 1.239 40.210 39.000 -0.047 0.000 1.167 114 F HN 0.335 nan 8.300 nan 0.000 0.529 115 E N 2.625 122.938 120.200 0.189 0.000 2.331 115 E HA 0.386 4.735 4.350 -0.003 0.000 0.243 115 E C 0.593 177.267 176.600 0.123 0.000 0.925 115 E CA -0.027 56.440 56.400 0.111 0.000 0.760 115 E CB 1.133 30.868 29.700 0.058 0.000 1.254 115 E HN 0.805 nan 8.360 nan 0.000 0.419 116 G N 4.392 113.252 108.800 0.100 0.000 2.556 116 G HA2 -0.341 3.618 3.960 -0.003 0.000 0.283 116 G HA3 -0.341 3.618 3.960 -0.003 0.000 0.283 116 G C 0.491 175.451 174.900 0.099 0.000 1.177 116 G CA 0.303 45.439 45.100 0.061 0.000 0.978 116 G HN 0.494 nan 8.290 nan 0.000 0.554 117 D N 1.208 121.659 120.400 0.085 0.000 2.355 117 D HA 0.194 4.833 4.640 -0.003 0.000 0.218 117 D C 1.175 177.632 176.300 0.262 0.000 1.004 117 D CA 1.237 55.303 54.000 0.109 0.000 0.880 117 D CB -0.006 40.820 40.800 0.043 0.000 0.911 117 D HN 0.354 nan 8.370 nan 0.000 0.528 118 T N 1.739 116.429 114.554 0.226 0.000 2.799 118 T HA 0.214 4.563 4.350 -0.003 0.000 0.286 118 T C 0.036 174.759 174.700 0.039 0.000 0.973 118 T CA -0.618 61.565 62.100 0.138 0.000 1.035 118 T CB 1.834 70.738 68.868 0.059 0.000 0.932 118 T HN -0.089 nan 8.240 nan 0.000 0.469 119 L N 5.599 126.742 121.223 -0.134 0.000 2.278 119 L HA 0.501 4.840 4.340 -0.003 0.000 0.287 119 L C -0.835 175.949 176.870 -0.144 0.000 1.072 119 L CA -0.222 54.355 54.840 -0.438 0.000 0.819 119 L CB 0.480 42.352 42.059 -0.313 0.000 1.176 119 L HN 0.387 nan 8.230 nan 0.000 0.435 120 V N 5.306 125.134 119.914 -0.143 0.000 2.513 120 V HA 0.417 4.535 4.120 -0.003 0.000 0.299 120 V C -0.097 175.977 176.094 -0.033 0.000 1.035 120 V CA -0.845 61.425 62.300 -0.050 0.000 0.889 120 V CB 1.924 33.730 31.823 -0.027 0.000 0.988 120 V HN 0.801 nan 8.190 nan 0.000 0.440 121 N N 3.705 122.421 118.700 0.027 0.000 2.524 121 N HA 0.371 5.109 4.740 -0.003 0.000 0.261 121 N C -0.706 174.855 175.510 0.086 0.000 0.998 121 N CA -0.511 52.577 53.050 0.062 0.000 0.915 121 N CB 1.033 39.599 38.487 0.133 0.000 1.187 121 N HN 0.590 nan 8.380 nan 0.000 0.507 122 R N 3.263 123.799 120.500 0.061 0.000 2.255 122 R HA 0.534 4.873 4.340 -0.003 0.000 0.326 122 R C -0.505 175.838 176.300 0.071 0.000 0.986 122 R CA -0.535 55.602 56.100 0.062 0.000 0.847 122 R CB 0.959 31.281 30.300 0.037 0.000 1.111 122 R HN 0.498 nan 8.270 nan 0.000 0.452 123 I N 1.484 122.102 120.570 0.080 0.000 2.545 123 I HA 0.257 4.425 4.170 -0.003 0.000 0.292 123 I C -0.249 175.877 176.117 0.015 0.000 1.040 123 I CA -0.605 60.734 61.300 0.066 0.000 1.068 123 I CB 2.342 40.402 38.000 0.100 0.000 1.251 123 I HN 0.380 nan 8.210 nan 0.000 0.424 124 E N 5.999 126.196 120.200 -0.005 0.000 2.145 124 E HA 0.581 4.929 4.350 -0.003 0.000 0.270 124 E C -1.233 175.325 176.600 -0.071 0.000 0.906 124 E CA -0.664 55.707 56.400 -0.048 0.000 0.761 124 E CB 2.640 32.322 29.700 -0.030 0.000 1.116 124 E HN 0.409 nan 8.360 nan 0.000 0.408 125 L N 3.193 124.332 121.223 -0.139 0.000 2.362 125 L HA 0.554 4.892 4.340 -0.003 0.000 0.275 125 L C -1.255 175.524 176.870 -0.153 0.000 0.998 125 L CA -0.816 53.927 54.840 -0.162 0.000 0.820 125 L CB 1.180 43.080 42.059 -0.264 0.000 1.270 125 L HN 0.256 nan 8.230 nan 0.000 0.415 126 K N 3.260 123.621 120.400 -0.066 0.000 2.463 126 K HA 0.716 5.034 4.320 -0.003 0.000 0.255 126 K C -0.819 175.850 176.600 0.114 0.000 0.942 126 K CA -0.326 55.961 56.287 -0.000 0.000 0.814 126 K CB 1.990 34.498 32.500 0.013 0.000 1.122 126 K HN 0.647 nan 8.250 nan 0.000 0.425 127 G N 4.724 113.639 108.800 0.191 0.000 2.470 127 G HA2 0.692 4.650 3.960 -0.003 0.000 0.320 127 G HA3 0.692 4.650 3.960 -0.003 0.000 0.320 127 G C -0.742 174.426 174.900 0.448 0.000 1.245 127 G CA -0.776 44.618 45.100 0.491 0.000 0.935 127 G HN 0.722 nan 8.290 nan 0.000 0.476 128 I N -1.470 119.351 120.570 0.419 0.000 3.174 128 I HA 0.656 4.825 4.170 -0.003 0.000 0.313 128 I C -0.521 175.629 176.117 0.056 0.000 1.155 128 I CA -1.054 60.389 61.300 0.239 0.000 0.977 128 I CB 2.621 40.687 38.000 0.111 0.000 1.248 128 I HN 0.445 nan 8.210 nan 0.000 0.453 129 D N 0.845 121.267 120.400 0.038 0.000 2.945 129 D HA -0.195 4.443 4.640 -0.003 0.000 0.225 129 D C -0.603 175.586 176.300 -0.187 0.000 1.158 129 D CA 1.147 55.103 54.000 -0.073 0.000 0.805 129 D CB -1.284 39.444 40.800 -0.120 0.000 1.098 129 D HN 0.414 nan 8.370 nan 0.000 0.426 130 F N 0.729 120.692 119.950 0.021 0.000 2.382 130 F HA 0.271 4.796 4.527 -0.002 0.000 0.331 130 F C 1.607 177.399 175.800 -0.014 0.000 1.121 130 F CA -0.125 57.865 58.000 -0.017 0.000 1.183 130 F CB 0.756 39.724 39.000 -0.053 0.000 1.207 130 F HN -0.413 nan 8.300 nan 0.000 0.555 131 K N 1.604 122.090 120.400 0.144 0.000 2.227 131 K HA 0.076 4.394 4.320 -0.003 0.000 0.280 131 K C 0.888 177.533 176.600 0.074 0.000 1.041 131 K CA -0.301 56.033 56.287 0.078 0.000 0.905 131 K CB 1.302 33.825 32.500 0.040 0.000 1.068 131 K HN 0.695 nan 8.250 nan 0.000 0.470 132 E N 2.485 122.722 120.200 0.062 0.000 2.160 132 E HA -0.220 4.129 4.350 -0.003 0.000 0.195 132 E C 0.357 176.961 176.600 0.007 0.000 0.991 132 E CA 1.653 58.079 56.400 0.043 0.000 0.810 132 E CB 0.283 30.020 29.700 0.061 0.000 0.742 132 E HN 0.622 nan 8.360 nan 0.000 0.466 133 D N -0.660 119.747 120.400 0.012 0.000 2.424 133 D HA 0.122 4.760 4.640 -0.003 0.000 0.220 133 D C 0.637 176.936 176.300 -0.002 0.000 1.150 133 D CA -0.083 53.919 54.000 0.004 0.000 0.831 133 D CB 0.064 40.871 40.800 0.012 0.000 0.981 133 D HN 0.142 nan 8.370 nan 0.000 0.500 134 G N 0.377 109.175 108.800 -0.004 0.000 2.535 134 G HA2 0.010 3.969 3.960 -0.003 0.000 0.282 134 G HA3 0.010 3.969 3.960 -0.003 0.000 0.282 134 G C 0.926 175.805 174.900 -0.034 0.000 1.350 134 G CA -0.523 44.577 45.100 -0.001 0.000 1.039 134 G HN -0.034 nan 8.290 nan 0.000 0.509 135 N N -0.862 117.821 118.700 -0.027 0.000 2.309 135 N HA -0.090 4.649 4.740 -0.003 0.000 0.182 135 N C 2.012 177.433 175.510 -0.149 0.000 1.018 135 N CA 0.701 53.721 53.050 -0.051 0.000 0.876 135 N CB -0.067 38.417 38.487 -0.006 0.000 0.972 135 N HN 0.335 nan 8.380 nan 0.000 0.434 136 I N 0.842 121.284 120.570 -0.214 0.000 2.272 136 I HA -0.073 4.095 4.170 -0.003 0.000 0.235 136 I C 2.199 177.994 176.117 -0.537 0.000 1.071 136 I CA 0.638 61.685 61.300 -0.422 0.000 1.374 136 I CB -0.610 37.040 38.000 -0.583 0.000 1.121 136 I HN -0.038 nan 8.210 nan 0.000 0.420 137 L N 0.296 121.262 121.223 -0.429 0.000 2.275 137 L HA -0.081 4.257 4.340 -0.003 0.000 0.215 137 L C 2.168 178.828 176.870 -0.350 0.000 1.119 137 L CA 1.165 55.731 54.840 -0.456 0.000 0.790 137 L CB -0.937 40.955 42.059 -0.278 0.000 0.919 137 L HN 0.432 nan 8.230 nan 0.000 0.443 138 G N -2.821 105.847 108.800 -0.221 0.000 2.985 138 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.209 138 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.209 138 G C 0.349 175.253 174.900 0.008 0.000 1.165 138 G CA -0.245 44.812 45.100 -0.071 0.000 0.776 138 G HN 0.552 nan 8.290 nan 0.000 0.541 139 H N -0.353 118.648 119.070 -0.116 0.000 2.750 139 H HA -0.109 4.446 4.556 -0.002 0.000 0.327 139 H C 0.561 175.860 175.328 -0.047 0.000 1.199 139 H CA 1.257 57.248 56.048 -0.095 0.000 1.149 139 H CB -1.276 28.431 29.762 -0.092 0.000 1.543 139 H HN 0.488 nan 8.280 nan 0.000 0.427 140 K N 0.677 121.088 120.400 0.018 0.000 2.399 140 K HA 0.299 4.618 4.320 -0.003 0.000 0.204 140 K C 0.677 177.302 176.600 0.041 0.000 1.023 140 K CA -0.006 56.301 56.287 0.033 0.000 1.127 140 K CB 1.115 33.625 32.500 0.017 0.000 0.856 140 K HN 0.155 nan 8.250 nan 0.000 0.514 141 L N 1.882 123.129 121.223 0.041 0.000 2.309 141 L HA 0.261 4.599 4.340 -0.003 0.000 0.282 141 L C 0.332 177.270 176.870 0.113 0.000 1.036 141 L CA -0.744 54.133 54.840 0.061 0.000 0.806 141 L CB 1.269 43.332 42.059 0.006 0.000 1.220 141 L HN 0.099 nan 8.230 nan 0.000 0.429 142 E N 1.087 121.361 120.200 0.123 0.000 2.404 142 E HA -0.064 4.284 4.350 -0.003 0.000 0.261 142 E C -1.032 175.701 176.600 0.221 0.000 1.074 142 E CA -0.062 56.431 56.400 0.155 0.000 0.917 142 E CB 0.666 30.440 29.700 0.124 0.000 0.965 142 E HN 0.344 nan 8.360 nan 0.000 0.433 143 Y N 4.373 124.738 120.300 0.107 0.000 2.636 143 Y HA 0.097 4.646 4.550 -0.003 0.000 0.334 143 Y C -0.772 175.213 175.900 0.141 0.000 1.286 143 Y CA -0.287 57.892 58.100 0.131 0.000 1.688 143 Y CB -0.787 37.732 38.460 0.099 0.000 1.662 143 Y HN 0.510 nan 8.280 nan 0.000 0.465 144 N N 1.177 119.898 118.700 0.036 0.000 3.277 144 N HA 0.386 5.125 4.740 -0.003 0.000 0.278 144 N C -2.358 173.260 175.510 0.180 0.000 1.544 144 N CA -1.039 52.043 53.050 0.054 0.000 0.869 144 N CB 1.303 39.845 38.487 0.091 0.000 1.584 144 N HN 0.144 nan 8.380 nan 0.000 0.564 145 Y N -0.777 119.547 120.300 0.041 0.000 2.480 145 Y HA 0.459 5.007 4.550 -0.002 0.000 0.329 145 Y C -1.382 174.569 175.900 0.085 0.000 1.127 145 Y CA -0.744 57.416 58.100 0.100 0.000 1.037 145 Y CB 1.722 40.233 38.460 0.084 0.000 1.320 145 Y HN 0.568 nan 8.280 nan 0.000 0.446 146 N N 1.577 120.263 118.700 -0.024 0.000 2.476 146 N HA 0.373 5.112 4.740 -0.003 0.000 0.275 146 N C -0.913 174.545 175.510 -0.087 0.000 1.190 146 N CA -0.474 52.520 53.050 -0.094 0.000 0.977 146 N CB 1.606 39.921 38.487 -0.287 0.000 1.200 146 N HN 0.471 nan 8.380 nan 0.000 0.515 147 S N 0.055 115.643 115.700 -0.187 0.000 2.565 147 S HA 0.325 4.793 4.470 -0.003 0.000 0.274 147 S C -0.586 173.796 174.600 -0.363 0.000 1.309 147 S CA -0.249 57.888 58.200 -0.105 0.000 1.043 147 S CB 0.205 63.376 63.200 -0.049 0.000 0.939 147 S HN 0.464 nan 8.310 nan 0.000 0.504 148 H N 0.380 119.449 119.070 -0.001 0.000 2.980 148 H HA 0.476 5.030 4.556 -0.003 0.000 0.367 148 H C -0.792 174.465 175.328 -0.118 0.000 1.206 148 H CA -0.873 55.144 56.048 -0.051 0.000 1.126 148 H CB 1.102 30.833 29.762 -0.052 0.000 1.838 148 H HN 0.389 nan 8.280 nan 0.000 0.552 149 N N 0.401 119.084 118.700 -0.030 0.000 2.405 149 N HA 0.396 5.134 4.740 -0.003 0.000 0.299 149 N C -1.181 174.070 175.510 -0.432 0.000 1.075 149 N CA -0.522 52.374 53.050 -0.256 0.000 0.884 149 N CB 2.279 40.477 38.487 -0.482 0.000 1.194 149 N HN 0.180 nan 8.380 nan 0.000 0.491 150 V N 3.115 122.712 119.914 -0.529 0.000 2.409 150 V HA 0.323 4.442 4.120 -0.003 0.000 0.291 150 V C -0.956 174.876 176.094 -0.436 0.000 1.020 150 V CA -0.658 61.326 62.300 -0.526 0.000 0.848 150 V CB 0.303 31.750 31.823 -0.627 0.000 0.990 150 V HN 0.480 nan 8.190 nan 0.000 0.430 151 Y N 5.237 125.564 120.300 0.045 0.000 2.341 151 Y HA 0.603 5.152 4.550 -0.002 0.000 0.340 151 Y C 0.310 176.201 175.900 -0.015 0.000 0.997 151 Y CA -0.478 57.635 58.100 0.022 0.000 1.149 151 Y CB 1.073 39.544 38.460 0.018 0.000 1.171 151 Y HN 0.439 nan 8.280 nan 0.000 0.494 152 I N 5.059 125.615 120.570 -0.024 0.000 2.474 152 I HA 0.521 4.689 4.170 -0.003 0.000 0.294 152 I C -0.492 175.597 176.117 -0.048 0.000 1.005 152 I CA -0.673 60.568 61.300 -0.099 0.000 1.113 152 I CB 1.502 39.311 38.000 -0.318 0.000 1.289 152 I HN 0.491 nan 8.210 nan 0.000 0.436 153 M N 4.294 123.888 119.600 -0.011 0.000 2.501 153 M HA 0.615 5.094 4.480 -0.003 0.000 0.293 153 M C -0.494 175.795 176.300 -0.019 0.000 1.192 153 M CA -0.657 54.653 55.300 0.017 0.000 0.886 153 M CB 2.320 34.936 32.600 0.027 0.000 1.710 153 M HN 0.612 nan 8.290 nan 0.000 0.457 154 A N 0.662 123.484 122.820 0.004 0.000 2.313 154 A HA 0.429 4.747 4.320 -0.003 0.000 0.261 154 A C -0.488 177.073 177.584 -0.039 0.000 1.090 154 A CA -0.038 51.979 52.037 -0.034 0.000 0.807 154 A CB 0.265 19.272 19.000 0.012 0.000 1.055 154 A HN 0.828 nan 8.150 nan 0.000 0.492 155 D N 0.245 120.607 120.400 -0.064 0.000 2.468 155 D HA 0.201 4.839 4.640 -0.003 0.000 0.272 155 D C 0.607 176.891 176.300 -0.026 0.000 1.221 155 D CA -0.287 53.689 54.000 -0.041 0.000 0.860 155 D CB 0.237 41.004 40.800 -0.056 0.000 1.190 155 D HN 0.546 nan 8.370 nan 0.000 0.509 156 K N 0.389 120.786 120.400 -0.006 0.000 2.160 156 K HA -0.192 4.127 4.320 -0.003 0.000 0.206 156 K C 1.698 178.304 176.600 0.010 0.000 1.047 156 K CA 1.147 57.438 56.287 0.007 0.000 0.930 156 K CB 0.291 32.799 32.500 0.014 0.000 0.720 156 K HN 0.457 nan 8.250 nan 0.000 0.450 157 Q N 0.651 120.455 119.800 0.007 0.000 2.135 157 Q HA -0.161 4.178 4.340 -0.003 0.000 0.204 157 Q C 1.110 177.119 176.000 0.014 0.000 0.981 157 Q CA 1.439 57.248 55.803 0.010 0.000 0.856 157 Q CB -0.011 28.733 28.738 0.009 0.000 0.902 157 Q HN 0.289 nan 8.270 nan 0.000 0.425 158 K N -0.011 120.395 120.400 0.009 0.000 2.387 158 K HA 0.092 4.410 4.320 -0.003 0.000 0.203 158 K C -0.119 176.499 176.600 0.030 0.000 1.030 158 K CA -0.082 56.216 56.287 0.018 0.000 1.099 158 K CB 0.458 32.964 32.500 0.011 0.000 0.863 158 K HN 0.053 nan 8.250 nan 0.000 0.529 159 N N 0.893 119.610 118.700 0.029 0.000 2.740 159 N HA -0.179 4.560 4.740 -0.003 0.000 0.248 159 N C -0.554 175.005 175.510 0.083 0.000 1.062 159 N CA 1.064 54.149 53.050 0.059 0.000 0.704 159 N CB -0.955 37.577 38.487 0.075 0.000 0.968 159 N HN 0.494 nan 8.380 nan 0.000 0.547 160 G N -1.048 107.730 108.800 -0.038 0.000 2.871 160 G HA2 0.729 4.687 3.960 -0.003 0.000 0.282 160 G HA3 0.729 4.687 3.960 -0.003 0.000 0.282 160 G C -0.669 173.959 174.900 -0.454 0.000 1.212 160 G CA -0.310 44.630 45.100 -0.267 0.000 0.812 160 G HN 0.624 nan 8.290 nan 0.000 0.547 161 I N -2.958 117.227 120.570 -0.641 0.000 3.042 161 I HA 0.774 4.942 4.170 -0.003 0.000 0.310 161 I C -1.260 174.710 176.117 -0.245 0.000 1.117 161 I CA -1.273 59.755 61.300 -0.453 0.000 1.003 161 I CB 2.637 40.256 38.000 -0.635 0.000 1.228 161 I HN 0.036 nan 8.210 nan 0.000 0.443 162 K N 2.872 123.198 120.400 -0.123 0.000 2.292 162 K HA 0.741 5.059 4.320 -0.003 0.000 0.257 162 K C -1.359 175.249 176.600 0.015 0.000 0.940 162 K CA -0.717 55.555 56.287 -0.026 0.000 0.811 162 K CB 2.706 35.211 32.500 0.008 0.000 1.120 162 K HN 0.566 nan 8.250 nan 0.000 0.428 163 V N 3.692 123.649 119.914 0.072 0.000 2.709 163 V HA 0.475 4.594 4.120 -0.003 0.000 0.308 163 V C -0.537 175.643 176.094 0.144 0.000 1.062 163 V CA -1.051 61.335 62.300 0.144 0.000 0.901 163 V CB 2.190 34.145 31.823 0.221 0.000 1.003 163 V HN 0.924 nan 8.190 nan 0.000 0.425 164 N N 3.425 122.237 118.700 0.186 0.000 2.308 164 N HA 0.735 5.473 4.740 -0.003 0.000 0.283 164 N C -1.361 174.307 175.510 0.264 0.000 1.105 164 N CA -0.425 52.628 53.050 0.004 0.000 0.840 164 N CB 3.304 41.678 38.487 -0.188 0.000 1.633 164 N HN 0.622 nan 8.380 nan 0.000 0.476 165 F N -1.968 117.925 119.950 -0.095 0.000 2.842 165 F HA 0.556 5.082 4.527 -0.003 0.000 0.319 165 F C -1.793 173.944 175.800 -0.106 0.000 1.159 165 F CA -1.056 56.921 58.000 -0.038 0.000 0.902 165 F CB 1.179 40.135 39.000 -0.073 0.000 1.311 165 F HN 0.292 nan 8.300 nan 0.000 0.453 166 K N 2.220 122.687 120.400 0.111 0.000 2.292 166 K HA 0.653 4.972 4.320 -0.003 0.000 0.257 166 K C -1.429 175.138 176.600 -0.055 0.000 0.940 166 K CA -0.854 55.425 56.287 -0.014 0.000 0.811 166 K CB 2.374 34.884 32.500 0.016 0.000 1.120 166 K HN 0.453 nan 8.250 nan 0.000 0.428 167 I N 3.244 123.676 120.570 -0.229 0.000 2.377 167 I HA 0.302 4.471 4.170 -0.003 0.000 0.293 167 I C -0.099 175.813 176.117 -0.342 0.000 0.987 167 I CA -0.783 60.163 61.300 -0.589 0.000 1.185 167 I CB 1.549 39.177 38.000 -0.621 0.000 1.341 167 I HN 0.491 nan 8.210 nan 0.000 0.455 168 R N 5.586 126.029 120.500 -0.096 0.000 2.275 168 R HA 0.404 4.743 4.340 -0.003 0.000 0.326 168 R C -0.621 175.601 176.300 -0.129 0.000 0.973 168 R CA -0.682 55.390 56.100 -0.047 0.000 0.854 168 R CB 0.990 31.327 30.300 0.063 0.000 1.156 168 R HN 0.454 nan 8.270 nan 0.000 0.487 169 H N 1.956 121.036 119.070 0.016 0.000 2.548 169 H HA 0.182 4.736 4.556 -0.003 0.000 0.331 169 H C -0.044 175.299 175.328 0.025 0.000 1.093 169 H CA -0.428 55.618 56.048 -0.002 0.000 1.367 169 H CB 1.047 30.847 29.762 0.064 0.000 1.455 169 H HN 0.409 nan 8.280 nan 0.000 0.519 170 N N 3.559 122.343 118.700 0.141 0.000 2.458 170 N HA 0.140 4.879 4.740 -0.003 0.000 0.270 170 N C 0.402 175.973 175.510 0.102 0.000 1.102 170 N CA -0.119 52.989 53.050 0.096 0.000 0.967 170 N CB 1.439 39.968 38.487 0.071 0.000 1.078 170 N HN 0.428 nan 8.380 nan 0.000 0.471 171 I N 1.263 121.883 120.570 0.083 0.000 2.532 171 I HA 0.042 4.211 4.170 -0.003 0.000 0.292 171 I C 1.653 177.806 176.117 0.060 0.000 1.014 171 I CA -0.411 60.930 61.300 0.070 0.000 1.340 171 I CB 0.961 38.997 38.000 0.060 0.000 1.422 171 I HN 0.426 nan 8.210 nan 0.000 0.528 172 E N 2.225 122.459 120.200 0.056 0.000 2.331 172 E HA -0.231 4.118 4.350 -0.003 0.000 0.199 172 E C 0.695 177.320 176.600 0.042 0.000 1.008 172 E CA 1.112 57.543 56.400 0.052 0.000 0.843 172 E CB -0.112 29.618 29.700 0.050 0.000 0.761 172 E HN 0.683 nan 8.360 nan 0.000 0.507 173 D N -0.960 119.463 120.400 0.038 0.000 2.340 173 D HA 0.027 4.666 4.640 -0.003 0.000 0.220 173 D C 1.294 177.612 176.300 0.030 0.000 1.039 173 D CA 0.707 54.726 54.000 0.031 0.000 0.866 173 D CB 0.410 41.226 40.800 0.027 0.000 0.913 173 D HN 0.185 nan 8.370 nan 0.000 0.523 174 G N -0.737 108.083 108.800 0.034 0.000 2.213 174 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.226 174 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.226 174 G C 0.490 175.409 174.900 0.031 0.000 0.992 174 G CA 0.282 45.401 45.100 0.031 0.000 0.632 174 G HN 0.588 nan 8.290 nan 0.000 0.511 175 S N -1.193 114.527 115.700 0.034 0.000 2.632 175 S HA 0.733 5.201 4.470 -0.003 0.000 0.267 175 S C 0.216 174.843 174.600 0.045 0.000 1.193 175 S CA 0.477 58.698 58.200 0.035 0.000 1.003 175 S CB 1.453 64.674 63.200 0.034 0.000 1.073 175 S HN 1.583 nan 8.310 nan 0.000 0.553 176 V N 1.276 121.220 119.914 0.049 0.000 2.789 176 V HA 0.657 4.776 4.120 -0.003 0.000 0.311 176 V C -1.577 174.566 176.094 0.081 0.000 1.073 176 V CA -0.607 61.731 62.300 0.063 0.000 0.921 176 V CB 2.027 33.877 31.823 0.045 0.000 1.009 176 V HN 0.907 nan 8.190 nan 0.000 0.426 177 Q N 4.501 124.376 119.800 0.125 0.000 2.400 177 Q HA 0.518 4.857 4.340 -0.003 0.000 0.255 177 Q C -1.177 174.924 176.000 0.169 0.000 1.008 177 Q CA -0.287 55.619 55.803 0.171 0.000 0.841 177 Q CB 1.404 30.283 28.738 0.235 0.000 1.220 177 Q HN 0.857 nan 8.270 nan 0.000 0.474 178 L N 3.238 124.523 121.223 0.103 0.000 2.380 178 L HA 0.718 5.056 4.340 -0.003 0.000 0.273 178 L C -0.957 175.910 176.870 -0.005 0.000 1.138 178 L CA 0.297 55.157 54.840 0.032 0.000 0.832 178 L CB 1.058 43.126 42.059 0.015 0.000 1.124 178 L HN 0.729 nan 8.230 nan 0.000 0.454 179 A N 4.535 127.281 122.820 -0.123 0.000 2.409 179 A HA 0.410 4.729 4.320 -0.003 0.000 0.300 179 A C -0.932 176.538 177.584 -0.190 0.000 1.273 179 A CA -0.705 51.108 52.037 -0.372 0.000 0.774 179 A CB 0.032 18.791 19.000 -0.402 0.000 1.144 179 A HN 0.709 nan 8.150 nan 0.000 0.472 180 D N 2.008 122.320 120.400 -0.147 0.000 2.317 180 D HA 0.257 4.896 4.640 -0.003 0.000 0.252 180 D C -0.661 175.581 176.300 -0.097 0.000 1.174 180 D CA 0.654 54.632 54.000 -0.036 0.000 0.866 180 D CB 0.685 41.573 40.800 0.146 0.000 1.127 180 D HN 0.558 nan 8.370 nan 0.000 0.467 181 H N 1.750 120.502 119.070 -0.529 0.000 2.488 181 H HA 0.282 4.836 4.556 -0.003 0.000 0.322 181 H C -0.764 174.166 175.328 -0.664 0.000 1.078 181 H CA -0.220 55.440 56.048 -0.647 0.000 1.260 181 H CB 0.512 29.433 29.762 -1.402 0.000 1.425 181 H HN 0.284 nan 8.280 nan 0.000 0.471 182 Y N 1.613 121.853 120.300 -0.100 0.000 2.331 182 Y HA 0.334 4.882 4.550 -0.003 0.000 0.334 182 Y C 0.048 175.947 175.900 -0.000 0.000 0.960 182 Y CA -0.651 57.443 58.100 -0.010 0.000 1.130 182 Y CB 1.669 40.166 38.460 0.062 0.000 1.164 182 Y HN 0.551 nan 8.280 nan 0.000 0.458 183 Q N 3.046 122.926 119.800 0.133 0.000 2.389 183 Q HA 0.622 4.961 4.340 -0.003 0.000 0.277 183 Q C -1.922 174.145 176.000 0.112 0.000 1.082 183 Q CA -0.945 54.940 55.803 0.136 0.000 0.810 183 Q CB 2.324 31.174 28.738 0.188 0.000 1.374 183 Q HN 0.797 nan 8.270 nan 0.000 0.422 184 Q N 2.015 121.872 119.800 0.096 0.000 2.315 184 Q HA 0.531 4.870 4.340 -0.003 0.000 0.273 184 Q C -1.627 174.401 176.000 0.047 0.000 1.053 184 Q CA -0.868 54.960 55.803 0.042 0.000 0.817 184 Q CB 2.167 30.930 28.738 0.042 0.000 1.326 184 Q HN 0.520 nan 8.270 nan 0.000 0.423 185 N N 0.689 119.355 118.700 -0.057 0.000 2.258 185 N HA 0.669 5.408 4.740 -0.003 0.000 0.299 185 N C -1.522 173.950 175.510 -0.064 0.000 1.047 185 N CA -0.561 52.471 53.050 -0.029 0.000 0.814 185 N CB 2.200 40.570 38.487 -0.195 0.000 1.413 185 N HN 0.646 nan 8.380 nan 0.000 0.478 186 T N -1.886 112.781 114.554 0.188 0.000 2.916 186 T HA 0.597 4.945 4.350 -0.003 0.000 0.305 186 T C -3.115 171.810 174.700 0.376 0.000 1.119 186 T CA -2.001 60.240 62.100 0.235 0.000 1.008 186 T CB 2.218 71.168 68.868 0.137 0.000 1.129 186 T HN 0.146 nan 8.240 nan 0.000 0.480 187 P HA 0.323 nan 4.420 nan 0.000 0.271 187 P C 0.465 177.870 177.300 0.175 0.000 1.218 187 P CA -0.479 62.768 63.100 0.246 0.000 0.780 187 P CB 1.081 32.870 31.700 0.147 0.000 0.901 188 I N 0.625 121.282 120.570 0.146 0.000 2.494 188 I HA 0.030 4.199 4.170 -0.003 0.000 0.250 188 I C 1.719 177.880 176.117 0.074 0.000 1.112 188 I CA 0.799 62.160 61.300 0.103 0.000 1.438 188 I CB -0.573 37.477 38.000 0.083 0.000 1.111 188 I HN 0.438 nan 8.210 nan 0.000 0.431 189 G N -0.242 108.597 108.800 0.064 0.000 2.621 189 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.271 189 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.271 189 G C 0.007 174.933 174.900 0.045 0.000 1.236 189 G CA -0.037 45.090 45.100 0.046 0.000 0.958 189 G HN 0.121 nan 8.290 nan 0.000 0.512 190 D N -1.186 119.234 120.400 0.033 0.000 2.369 190 D HA 0.157 4.795 4.640 -0.003 0.000 0.211 190 D C 1.595 177.909 176.300 0.023 0.000 1.077 190 D CA 0.236 54.254 54.000 0.031 0.000 0.842 190 D CB -0.249 40.566 40.800 0.025 0.000 0.947 190 D HN 0.452 nan 8.370 nan 0.000 0.509 191 G N 1.173 109.984 108.800 0.018 0.000 2.716 191 G HA2 0.252 4.210 3.960 -0.003 0.000 0.251 191 G HA3 0.252 4.210 3.960 -0.003 0.000 0.251 191 G C -2.074 172.827 174.900 0.003 0.000 1.224 191 G CA -0.704 44.400 45.100 0.007 0.000 0.891 191 G HN 0.120 nan 8.290 nan 0.000 0.561 192 P HA 0.434 nan 4.420 nan 0.000 0.281 192 P C -0.408 176.871 177.300 -0.035 0.000 1.249 192 P CA -0.298 62.795 63.100 -0.011 0.000 0.810 192 P CB 1.639 33.330 31.700 -0.014 0.000 1.008 193 V N -0.765 119.133 119.914 -0.027 0.000 3.160 193 V HA 0.545 4.663 4.120 -0.003 0.000 0.310 193 V C -0.582 175.494 176.094 -0.030 0.000 1.181 193 V CA -1.289 60.965 62.300 -0.077 0.000 1.047 193 V CB 1.744 33.508 31.823 -0.097 0.000 1.068 193 V HN 0.279 nan 8.190 nan 0.000 0.441 194 L N 2.459 123.646 121.223 -0.060 0.000 2.260 194 L HA 0.508 4.846 4.340 -0.003 0.000 0.289 194 L C -0.553 176.363 176.870 0.076 0.000 1.057 194 L CA -0.288 54.532 54.840 -0.032 0.000 0.811 194 L CB 1.087 43.078 42.059 -0.114 0.000 1.184 194 L HN 0.500 nan 8.230 nan 0.000 0.429 195 L N 6.408 127.669 121.223 0.063 0.000 2.276 195 L HA 0.473 4.811 4.340 -0.003 0.000 0.286 195 L C -1.903 175.021 176.870 0.089 0.000 1.061 195 L CA -1.650 53.237 54.840 0.077 0.000 0.807 195 L CB 1.010 43.100 42.059 0.052 0.000 1.177 195 L HN 0.408 nan 8.230 nan 0.000 0.429 196 P HA 0.276 nan 4.420 nan 0.000 0.281 196 P C -1.168 176.311 177.300 0.299 0.000 1.264 196 P CA -0.640 62.651 63.100 0.320 0.000 0.824 196 P CB 1.479 33.404 31.700 0.376 0.000 1.092 197 D N 0.446 121.063 120.400 0.362 0.000 2.383 197 D HA 0.163 4.801 4.640 -0.003 0.000 0.248 197 D C 0.182 176.575 176.300 0.154 0.000 1.170 197 D CA 0.010 54.098 54.000 0.146 0.000 0.977 197 D CB 0.214 41.032 40.800 0.030 0.000 1.120 197 D HN 0.252 nan 8.370 nan 0.000 0.481 198 N N 1.481 120.256 118.700 0.124 0.000 2.412 198 N HA 0.070 4.808 4.740 -0.003 0.000 0.254 198 N C 0.086 175.728 175.510 0.219 0.000 1.232 198 N CA 0.523 53.664 53.050 0.152 0.000 0.880 198 N CB 0.216 38.770 38.487 0.112 0.000 1.076 198 N HN 0.450 nan 8.380 nan 0.000 0.458 199 H N -0.866 118.259 119.070 0.091 0.000 2.883 199 H HA 0.392 4.947 4.556 -0.003 0.000 0.277 199 H C -1.358 174.072 175.328 0.170 0.000 1.451 199 H CA -0.850 55.245 56.048 0.078 0.000 1.157 199 H CB 0.624 30.336 29.762 -0.084 0.000 1.851 199 H HN 0.517 nan 8.280 nan 0.000 0.566 200 Y N -0.403 119.842 120.300 -0.091 0.000 2.615 200 Y HA 0.711 5.259 4.550 -0.003 0.000 0.341 200 Y C -1.781 173.987 175.900 -0.219 0.000 1.089 200 Y CA -1.492 56.420 58.100 -0.313 0.000 1.049 200 Y CB 1.452 39.607 38.460 -0.509 0.000 1.296 200 Y HN 0.537 nan 8.280 nan 0.000 0.470 201 L N 2.495 123.609 121.223 -0.182 0.000 2.322 201 L HA 0.547 4.886 4.340 -0.003 0.000 0.281 201 L C -0.130 176.683 176.870 -0.096 0.000 1.014 201 L CA -1.004 53.710 54.840 -0.210 0.000 0.815 201 L CB 2.030 43.976 42.059 -0.188 0.000 1.247 201 L HN 0.810 nan 8.230 nan 0.000 0.421 202 S N 2.129 117.780 115.700 -0.080 0.000 2.438 202 S HA 0.513 4.981 4.470 -0.003 0.000 0.293 202 S C -0.566 174.027 174.600 -0.012 0.000 1.141 202 S CA -0.492 57.721 58.200 0.021 0.000 1.080 202 S CB 0.203 63.433 63.200 0.050 0.000 0.978 202 S HN 0.659 nan 8.310 nan 0.000 0.479 203 C N 5.081 124.381 119.300 0.000 0.000 2.498 203 C HA 0.745 5.203 4.460 -0.003 0.000 0.316 203 C C -0.473 174.567 174.990 0.083 0.000 1.209 203 C CA -0.924 58.107 59.018 0.022 0.000 1.518 203 C CB 0.757 28.479 27.740 -0.030 0.000 2.147 203 C HN 0.916 nan 8.230 nan 0.000 0.483 204 Q N 1.338 121.207 119.800 0.115 0.000 2.347 204 Q HA 0.809 5.148 4.340 -0.003 0.000 0.271 204 Q C -1.429 174.655 176.000 0.140 0.000 1.064 204 Q CA -0.216 55.675 55.803 0.148 0.000 0.800 204 Q CB 1.933 30.761 28.738 0.151 0.000 1.304 204 Q HN 0.664 nan 8.270 nan 0.000 0.438 205 S N 0.981 116.763 115.700 0.136 0.000 2.547 205 S HA 0.838 5.307 4.470 -0.003 0.000 0.281 205 S C -1.369 173.277 174.600 0.076 0.000 1.118 205 S CA -0.712 57.506 58.200 0.030 0.000 0.947 205 S CB 1.859 64.933 63.200 -0.209 0.000 1.053 205 S HN 0.811 nan 8.310 nan 0.000 0.482 206 A N 3.302 126.144 122.820 0.037 0.000 2.330 206 A HA 0.796 5.114 4.320 -0.003 0.000 0.313 206 A C -0.805 176.772 177.584 -0.012 0.000 1.124 206 A CA -0.661 51.403 52.037 0.045 0.000 0.774 206 A CB 0.484 19.529 19.000 0.075 0.000 1.198 206 A HN 0.786 nan 8.150 nan 0.000 0.465 207 L N 2.391 123.582 121.223 -0.055 0.000 2.322 207 L HA 0.755 5.094 4.340 -0.003 0.000 0.279 207 L C 0.511 177.379 176.870 -0.003 0.000 1.036 207 L CA -0.406 54.340 54.840 -0.156 0.000 0.807 207 L CB 1.769 43.489 42.059 -0.566 0.000 1.226 207 L HN 0.916 nan 8.230 nan 0.000 0.433 208 S N 1.363 117.133 115.700 0.117 0.000 2.752 208 S HA 0.693 5.161 4.470 -0.003 0.000 0.284 208 S C -1.275 173.441 174.600 0.194 0.000 1.189 208 S CA -1.122 57.201 58.200 0.205 0.000 0.835 208 S CB 2.631 65.892 63.200 0.103 0.000 1.192 208 S HN 0.401 nan 8.310 nan 0.000 0.506 209 K N 0.694 121.164 120.400 0.117 0.000 2.385 209 K HA 0.482 4.801 4.320 -0.003 0.000 0.248 209 K C -1.742 174.973 176.600 0.192 0.000 0.955 209 K CA -0.537 55.808 56.287 0.097 0.000 0.816 209 K CB 1.811 34.295 32.500 -0.026 0.000 1.250 209 K HN 0.791 nan 8.250 nan 0.000 0.434 210 D N 3.468 124.097 120.400 0.382 0.000 2.347 210 D HA 0.128 4.766 4.640 -0.003 0.000 0.235 210 D C -1.394 174.931 176.300 0.042 0.000 1.149 210 D CA -2.054 51.994 54.000 0.080 0.000 0.850 210 D CB 1.161 41.880 40.800 -0.136 0.000 1.061 210 D HN 0.093 nan 8.370 nan 0.000 0.487 211 P HA -0.105 nan 4.420 nan 0.000 0.226 211 P C 0.241 177.531 177.300 -0.016 0.000 1.146 211 P CA 0.663 63.770 63.100 0.012 0.000 0.773 211 P CB 0.493 32.198 31.700 0.008 0.000 0.772 212 N N -0.350 118.320 118.700 -0.050 0.000 2.203 212 N HA 0.041 4.779 4.740 -0.003 0.000 0.207 212 N C 0.092 175.540 175.510 -0.104 0.000 1.130 212 N CA 0.105 53.118 53.050 -0.063 0.000 0.861 212 N CB 0.402 38.855 38.487 -0.058 0.000 1.005 212 N HN 0.190 nan 8.380 nan 0.000 0.507 213 E N 1.349 121.445 120.200 -0.174 0.000 2.115 213 E HA 0.191 4.539 4.350 -0.003 0.000 0.282 213 E C 0.514 177.028 176.600 -0.143 0.000 0.987 213 E CA -0.242 55.984 56.400 -0.289 0.000 0.797 213 E CB 0.689 29.909 29.700 -0.800 0.000 1.086 213 E HN -0.231 nan 8.360 nan 0.000 0.397 214 K N 3.294 123.651 120.400 -0.072 0.000 2.356 214 K HA 0.175 4.493 4.320 -0.003 0.000 0.195 214 K C 0.245 176.871 176.600 0.044 0.000 1.037 214 K CA 0.189 56.475 56.287 -0.000 0.000 1.014 214 K CB 0.178 32.675 32.500 -0.005 0.000 0.815 214 K HN 0.391 nan 8.250 nan 0.000 0.507 215 R N 1.537 122.057 120.500 0.034 0.000 2.615 215 R HA 0.066 4.404 4.340 -0.003 0.000 0.270 215 R C -0.021 176.425 176.300 0.243 0.000 1.081 215 R CA -0.467 55.696 56.100 0.105 0.000 1.154 215 R CB 0.323 30.671 30.300 0.079 0.000 1.063 215 R HN -0.066 nan 8.270 nan 0.000 0.519 216 D N 1.876 122.441 120.400 0.274 0.000 2.383 216 D HA 0.023 4.661 4.640 -0.003 0.000 0.252 216 D C -0.467 176.144 176.300 0.518 0.000 1.166 216 D CA 0.604 54.835 54.000 0.385 0.000 0.879 216 D CB 0.401 41.418 40.800 0.362 0.000 1.164 216 D HN 0.538 nan 8.370 nan 0.000 0.462 217 H N 1.371 120.484 119.070 0.073 0.000 2.918 217 H HA 0.525 5.080 4.556 -0.002 0.000 0.303 217 H C -1.596 173.137 175.328 -0.993 0.000 1.380 217 H CA -1.121 54.699 56.048 -0.381 0.000 1.134 217 H CB 0.901 30.555 29.762 -0.180 0.000 1.842 217 H HN 0.429 nan 8.280 nan 0.000 0.533 218 M N 1.922 120.949 119.600 -0.955 0.000 2.322 218 M HA 0.450 4.929 4.480 -0.003 0.000 0.286 218 M C -2.111 174.131 176.300 -0.096 0.000 1.111 218 M CA -0.739 54.193 55.300 -0.614 0.000 0.941 218 M CB 2.141 34.334 32.600 -0.677 0.000 1.671 218 M HN 0.380 nan 8.290 nan 0.000 0.470 219 V N 5.122 125.036 119.914 -0.000 0.000 2.394 219 V HA 0.597 4.716 4.120 -0.003 0.000 0.282 219 V C -0.930 175.184 176.094 0.033 0.000 1.031 219 V CA -0.691 61.625 62.300 0.026 0.000 0.881 219 V CB 1.556 33.403 31.823 0.040 0.000 0.982 219 V HN 0.762 nan 8.190 nan 0.000 0.451 220 L N 6.293 127.535 121.223 0.031 0.000 2.385 220 L HA 0.764 5.103 4.340 -0.003 0.000 0.273 220 L C -1.181 175.658 176.870 -0.051 0.000 0.990 220 L CA -0.444 54.411 54.840 0.026 0.000 0.821 220 L CB 1.728 43.886 42.059 0.166 0.000 1.279 220 L HN 0.614 nan 8.230 nan 0.000 0.412 221 L N 4.470 125.648 121.223 -0.074 0.000 2.349 221 L HA 0.678 5.016 4.340 -0.003 0.000 0.278 221 L C -1.026 175.725 176.870 -0.198 0.000 0.996 221 L CA 0.148 54.896 54.840 -0.154 0.000 0.825 221 L CB 1.520 43.535 42.059 -0.072 0.000 1.243 221 L HN 0.821 nan 8.230 nan 0.000 0.412 222 E N 3.837 123.810 120.200 -0.378 0.000 2.314 222 E HA 0.547 4.895 4.350 -0.003 0.000 0.272 222 E C -1.935 174.342 176.600 -0.537 0.000 0.884 222 E CA -0.622 55.602 56.400 -0.294 0.000 0.753 222 E CB 1.552 31.154 29.700 -0.163 0.000 1.213 222 E HN 0.514 nan 8.360 nan 0.000 0.432 223 F N 2.243 122.197 119.950 0.007 0.000 2.529 223 F HA 0.505 5.030 4.527 -0.002 0.000 0.320 223 F C -0.689 175.111 175.800 0.000 0.000 1.118 223 F CA -0.721 57.290 58.000 0.018 0.000 0.915 223 F CB 2.050 41.064 39.000 0.024 0.000 1.161 223 F HN 0.127 nan 8.300 nan 0.000 0.445 224 V N 2.094 122.099 119.914 0.151 0.000 2.686 224 V HA 0.654 4.772 4.120 -0.003 0.000 0.306 224 V C -0.704 175.395 176.094 0.009 0.000 1.065 224 V CA -0.628 61.699 62.300 0.045 0.000 0.894 224 V CB 2.318 34.131 31.823 -0.017 0.000 1.004 224 V HN 0.802 nan 8.190 nan 0.000 0.424 225 T N 3.307 117.826 114.554 -0.059 0.000 2.881 225 T HA 0.721 5.069 4.350 -0.003 0.000 0.290 225 T C -0.017 174.515 174.700 -0.281 0.000 1.000 225 T CA -0.324 61.695 62.100 -0.134 0.000 0.978 225 T CB 1.832 70.649 68.868 -0.084 0.000 0.997 225 T HN 0.970 nan 8.240 nan 0.000 0.443 226 A N 2.158 124.700 122.820 -0.462 0.000 2.371 226 A HA 0.890 5.209 4.320 -0.003 0.000 0.257 226 A C 0.321 177.608 177.584 -0.494 0.000 1.089 226 A CA -0.202 51.466 52.037 -0.615 0.000 0.794 226 A CB 0.109 18.337 19.000 -1.287 0.000 1.029 226 A HN 1.271 nan 8.150 nan 0.000 0.488 227 A N -0.151 122.310 122.820 -0.597 0.000 2.515 227 A HA 0.802 5.121 4.320 -0.003 0.000 0.299 227 A C 0.622 177.854 177.584 -0.587 0.000 1.179 227 A CA -0.019 51.669 52.037 -0.581 0.000 0.656 227 A CB 0.028 18.631 19.000 -0.662 0.000 1.306 227 A HN 2.624 nan 8.150 nan 0.000 0.459 228 G N -1.463 107.189 108.800 -0.247 0.000 2.176 228 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.232 228 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.232 228 G C 0.059 175.013 174.900 0.091 0.000 0.986 228 G CA 0.409 45.568 45.100 0.099 0.000 0.643 228 G HN 1.033 nan 8.290 nan 0.000 0.522 229 I N 0.000 120.600 120.570 0.050 0.000 2.984 229 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 229 I CA 0.000 61.346 61.300 0.078 0.000 1.566 229 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494