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 1pnx_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.531 176.600 -0.115 0.000 1.382 2 E CA 0.000 56.355 56.400 -0.076 0.000 0.976 2 E CB 0.000 29.631 29.700 -0.114 0.000 0.812 3 Q N -0.906 118.703 119.800 -0.318 0.000 2.578 3 Q HA 0.477 4.815 4.340 -0.004 0.000 0.284 3 Q C -1.973 173.675 176.000 -0.588 0.000 0.960 3 Q CA -0.549 55.099 55.803 -0.258 0.000 0.809 3 Q CB 1.833 30.427 28.738 -0.238 0.000 1.462 3 Q HN 0.058 nan 8.270 nan 0.000 0.392 4 Y N 0.153 120.572 120.300 0.198 0.000 2.534 4 Y HA 0.521 5.069 4.550 -0.003 0.000 0.345 4 Y C -1.354 174.800 175.900 0.424 0.000 1.031 4 Y CA -0.634 57.633 58.100 0.278 0.000 1.022 4 Y CB 2.001 40.638 38.460 0.295 0.000 1.292 4 Y HN 0.603 nan 8.280 nan 0.000 0.459 5 Y N 0.107 120.630 120.300 0.372 0.000 2.570 5 Y HA 0.856 5.404 4.550 -0.003 0.000 0.345 5 Y C -0.384 175.645 175.900 0.216 0.000 1.014 5 Y CA -1.170 57.150 58.100 0.368 0.000 1.063 5 Y CB 2.536 41.225 38.460 0.381 0.000 1.272 5 Y HN 0.751 nan 8.280 nan 0.000 0.477 6 G N 1.993 110.674 108.800 -0.198 0.000 2.682 6 G HA2 0.334 4.292 3.960 -0.004 0.000 0.300 6 G HA3 0.334 4.292 3.960 -0.004 0.000 0.300 6 G C -0.879 173.738 174.900 -0.473 0.000 1.396 6 G CA -0.402 44.481 45.100 -0.362 0.000 1.104 6 G HN 0.623 nan 8.290 nan 0.000 0.587 7 T N 0.559 114.817 114.554 -0.494 0.000 2.975 7 T HA 0.553 4.901 4.350 -0.004 0.000 0.220 7 T C 1.187 175.822 174.700 -0.109 0.000 1.011 7 T CA 1.331 63.278 62.100 -0.256 0.000 1.880 7 T CB -0.502 68.255 68.868 -0.185 0.000 1.348 7 T HN 2.235 nan 8.240 nan 0.000 0.415 8 G N 1.234 109.990 108.800 -0.074 0.000 3.448 8 G HA2 0.052 4.010 3.960 -0.004 0.000 0.685 8 G HA3 0.052 4.010 3.960 -0.004 0.000 0.685 8 G C -0.981 173.913 174.900 -0.010 0.000 1.151 8 G CA -0.940 44.142 45.100 -0.031 0.000 1.023 8 G HN 0.483 nan 8.290 nan 0.000 0.499 9 R N 0.505 121.003 120.500 -0.002 0.000 2.686 9 R HA 0.846 5.184 4.340 -0.004 0.000 0.286 9 R C -0.214 176.093 176.300 0.012 0.000 0.969 9 R CA -1.124 54.980 56.100 0.007 0.000 0.898 9 R CB 2.328 32.631 30.300 0.004 0.000 1.183 9 R HN 0.623 nan 8.270 nan 0.000 0.456 10 R N 1.291 121.801 120.500 0.016 0.000 2.535 10 R HA 0.142 4.480 4.340 -0.004 0.000 0.274 10 R C -1.050 175.258 176.300 0.013 0.000 1.090 10 R CA -0.812 55.297 56.100 0.014 0.000 0.930 10 R CB 0.859 31.169 30.300 0.017 0.000 1.223 10 R HN 0.595 nan 8.270 nan 0.000 0.441 11 K N 3.161 123.566 120.400 0.008 0.000 3.100 11 K HA -0.314 4.004 4.320 -0.004 0.000 0.261 11 K C -0.902 175.704 176.600 0.011 0.000 0.920 11 K CA 1.849 58.140 56.287 0.007 0.000 0.683 11 K CB -0.906 31.596 32.500 0.003 0.000 1.349 11 K HN 0.906 nan 8.250 nan 0.000 0.473 12 E N -2.784 117.424 120.200 0.013 0.000 2.309 12 E HA -0.194 4.154 4.350 -0.004 0.000 0.250 12 E C -1.240 175.374 176.600 0.022 0.000 1.120 12 E CA 0.512 56.922 56.400 0.016 0.000 0.730 12 E CB -1.338 28.371 29.700 0.015 0.000 1.271 12 E HN 0.581 nan 8.360 nan 0.000 0.396 13 A N 0.489 123.323 122.820 0.024 0.000 2.520 13 A HA 0.706 5.023 4.320 -0.004 0.000 0.298 13 A C -0.835 176.764 177.584 0.026 0.000 1.051 13 A CA -0.355 51.701 52.037 0.032 0.000 0.690 13 A CB 2.147 21.173 19.000 0.042 0.000 1.281 13 A HN 0.187 nan 8.150 nan 0.000 0.402 14 V N 1.010 120.938 119.914 0.024 0.000 2.487 14 V HA 0.779 4.897 4.120 -0.004 0.000 0.298 14 V C 0.179 176.275 176.094 0.004 0.000 1.028 14 V CA -0.145 62.163 62.300 0.014 0.000 0.860 14 V CB 1.557 33.389 31.823 0.015 0.000 0.991 14 V HN 1.485 nan 8.190 nan 0.000 0.427 15 A N 5.258 128.074 122.820 -0.005 0.000 2.332 15 A HA 0.710 5.028 4.320 -0.004 0.000 0.300 15 A C -0.206 177.346 177.584 -0.053 0.000 1.153 15 A CA -0.769 51.250 52.037 -0.029 0.000 0.764 15 A CB 0.858 19.858 19.000 0.000 0.000 1.174 15 A HN 0.808 nan 8.150 nan 0.000 0.467 16 R N 1.883 122.313 120.500 -0.117 0.000 2.210 16 R HA 0.413 4.751 4.340 -0.004 0.000 0.338 16 R C -0.994 175.109 176.300 -0.329 0.000 1.062 16 R CA -0.290 55.704 56.100 -0.176 0.000 0.902 16 R CB 1.095 31.172 30.300 -0.371 0.000 1.050 16 R HN 0.399 nan 8.270 nan 0.000 0.461 17 V N 5.613 125.444 119.914 -0.138 0.000 2.347 17 V HA 0.330 4.448 4.120 -0.004 0.000 0.280 17 V C -0.361 175.792 176.094 0.098 0.000 1.021 17 V CA -0.375 61.876 62.300 -0.081 0.000 0.847 17 V CB 0.816 32.636 31.823 -0.005 0.000 0.990 17 V HN 0.644 nan 8.190 nan 0.000 0.444 18 F N 5.602 125.661 119.950 0.182 0.000 2.366 18 F HA 0.514 5.040 4.527 -0.003 0.000 0.366 18 F C 0.146 176.061 175.800 0.191 0.000 1.096 18 F CA -0.731 57.390 58.000 0.201 0.000 1.060 18 F CB 1.289 40.400 39.000 0.185 0.000 1.282 18 F HN 0.234 nan 8.300 nan 0.000 0.450 19 L N 4.171 125.645 121.223 0.418 0.000 2.399 19 L HA 0.624 4.962 4.340 -0.004 0.000 0.266 19 L C -0.304 176.847 176.870 0.467 0.000 1.114 19 L CA -0.612 54.444 54.840 0.360 0.000 0.804 19 L CB 1.356 43.523 42.059 0.180 0.000 1.146 19 L HN 0.589 nan 8.230 nan 0.000 0.451 20 R N 1.903 122.667 120.500 0.439 0.000 2.542 20 R HA 0.259 4.597 4.340 -0.004 0.000 0.284 20 R C -2.702 173.670 176.300 0.120 0.000 1.167 20 R CA -1.712 54.554 56.100 0.277 0.000 1.000 20 R CB 1.644 32.038 30.300 0.156 0.000 1.229 20 R HN 0.267 nan 8.270 nan 0.000 0.416 21 P HA -0.030 nan 4.420 nan 0.000 0.257 21 P C -0.077 177.152 177.300 -0.119 0.000 1.162 21 P CA 0.696 63.626 63.100 -0.283 0.000 0.762 21 P CB 0.730 32.298 31.700 -0.220 0.000 0.753 22 G N 2.680 111.412 108.800 -0.114 0.000 2.562 22 G HA2 0.008 3.966 3.960 -0.004 0.000 0.190 22 G HA3 0.008 3.966 3.960 -0.004 0.000 0.190 22 G C 0.557 175.439 174.900 -0.030 0.000 1.196 22 G CA -0.108 44.965 45.100 -0.044 0.000 0.986 22 G HN 0.425 nan 8.290 nan 0.000 0.512 23 N N -0.630 118.069 118.700 -0.003 0.000 2.083 23 N HA 0.255 4.992 4.740 -0.004 0.000 0.190 23 N C 1.435 176.953 175.510 0.013 0.000 1.047 23 N CA 1.880 54.932 53.050 0.004 0.000 0.845 23 N CB 0.131 38.625 38.487 0.011 0.000 1.025 23 N HN 1.377 nan 8.380 nan 0.000 0.428 24 G N 0.649 109.464 108.800 0.025 0.000 2.789 24 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.218 24 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.218 24 G C -0.503 174.401 174.900 0.005 0.000 0.980 24 G CA -0.127 44.987 45.100 0.024 0.000 0.848 24 G HN 0.581 nan 8.290 nan 0.000 0.591 25 K N -0.112 120.299 120.400 0.020 0.000 2.117 25 K HA 0.796 5.114 4.320 -0.004 0.000 0.240 25 K C -0.608 175.996 176.600 0.007 0.000 1.031 25 K CA -0.699 55.601 56.287 0.021 0.000 0.909 25 K CB 2.008 34.533 32.500 0.042 0.000 1.097 25 K HN 0.199 nan 8.250 nan 0.000 0.492 26 V N 0.825 120.747 119.914 0.014 0.000 2.668 26 V HA 0.193 4.310 4.120 -0.004 0.000 0.304 26 V C -1.051 175.077 176.094 0.058 0.000 1.071 26 V CA -0.886 61.412 62.300 -0.004 0.000 0.894 26 V CB 1.975 33.695 31.823 -0.171 0.000 1.008 26 V HN 0.917 nan 8.190 nan 0.000 0.425 27 T N 4.152 118.740 114.554 0.056 0.000 2.929 27 T HA 0.352 4.700 4.350 -0.004 0.000 0.331 27 T C -0.117 174.508 174.700 -0.125 0.000 1.120 27 T CA -0.199 61.924 62.100 0.039 0.000 0.973 27 T CB 0.797 69.776 68.868 0.186 0.000 1.036 27 T HN 0.372 nan 8.240 nan 0.000 0.502 28 V N 5.054 124.875 119.914 -0.155 0.000 2.353 28 V HA 0.210 4.327 4.120 -0.004 0.000 0.264 28 V C 0.832 176.654 176.094 -0.454 0.000 1.049 28 V CA -0.553 61.545 62.300 -0.337 0.000 0.896 28 V CB -0.027 31.559 31.823 -0.395 0.000 1.025 28 V HN 0.940 nan 8.190 nan 0.000 0.475 29 N N 4.306 122.732 118.700 -0.456 0.000 2.714 29 N HA -0.232 4.505 4.740 -0.004 0.000 0.250 29 N C 1.003 176.402 175.510 -0.185 0.000 1.117 29 N CA 1.909 54.743 53.050 -0.360 0.000 0.719 29 N CB -0.987 37.200 38.487 -0.500 0.000 1.081 29 N HN 1.228 nan 8.380 nan 0.000 0.557 30 G N -1.733 107.000 108.800 -0.111 0.000 3.642 30 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.205 30 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.205 30 G C -0.114 174.784 174.900 -0.004 0.000 1.526 30 G CA 0.098 45.199 45.100 0.001 0.000 1.097 30 G HN 0.489 nan 8.290 nan 0.000 0.596 31 Q N 1.538 121.322 119.800 -0.026 0.000 2.539 31 Q HA 0.305 4.642 4.340 -0.004 0.000 0.268 31 Q C -0.012 175.987 176.000 -0.002 0.000 1.109 31 Q CA 0.381 56.186 55.803 0.003 0.000 0.968 31 Q CB 0.515 29.276 28.738 0.038 0.000 1.309 31 Q HN 0.541 nan 8.270 nan 0.000 0.497 32 D N -0.191 120.223 120.400 0.024 0.000 2.357 32 D HA -0.059 4.579 4.640 -0.004 0.000 0.242 32 D C 0.492 176.829 176.300 0.061 0.000 1.153 32 D CA -0.081 53.953 54.000 0.056 0.000 0.918 32 D CB 0.613 41.452 40.800 0.065 0.000 1.181 32 D HN 0.432 nan 8.370 nan 0.000 0.435 33 F N 2.898 122.809 119.950 -0.065 0.000 2.087 33 F HA -0.262 4.263 4.527 -0.003 0.000 0.299 33 F C 1.799 177.569 175.800 -0.049 0.000 1.100 33 F CA 1.666 59.610 58.000 -0.094 0.000 1.226 33 F CB -0.232 38.768 39.000 -0.000 0.000 0.983 33 F HN 0.426 nan 8.300 nan 0.000 0.479 34 N N 0.024 118.747 118.700 0.039 0.000 2.521 34 N HA -0.108 4.630 4.740 -0.004 0.000 0.188 34 N C 1.441 176.929 175.510 -0.036 0.000 1.146 34 N CA 0.846 53.879 53.050 -0.029 0.000 0.893 34 N CB -0.094 38.428 38.487 0.058 0.000 0.975 34 N HN 0.413 nan 8.380 nan 0.000 0.451 35 E N 0.082 120.261 120.200 -0.035 0.000 2.201 35 E HA -0.021 4.327 4.350 -0.004 0.000 0.193 35 E C 1.537 178.120 176.600 -0.028 0.000 0.957 35 E CA 0.280 56.670 56.400 -0.017 0.000 0.858 35 E CB -0.194 29.513 29.700 0.011 0.000 0.816 35 E HN 0.256 nan 8.360 nan 0.000 0.475 36 Y N -0.217 119.927 120.300 -0.261 0.000 2.243 36 Y HA 0.090 4.638 4.550 -0.003 0.000 0.293 36 Y C 0.656 176.445 175.900 -0.185 0.000 1.124 36 Y CA 1.173 59.084 58.100 -0.316 0.000 1.159 36 Y CB 0.046 38.153 38.460 -0.589 0.000 1.008 36 Y HN -0.025 nan 8.280 nan 0.000 0.527 37 F N 1.251 121.098 119.950 -0.173 0.000 2.980 37 F HA 0.167 4.692 4.527 -0.003 0.000 0.299 37 F C 0.769 176.445 175.800 -0.207 0.000 1.211 37 F CA -0.686 57.153 58.000 -0.268 0.000 1.328 37 F CB -0.121 38.665 39.000 -0.357 0.000 1.154 37 F HN -0.118 nan 8.300 nan 0.000 0.528 38 Q N 2.027 121.817 119.800 -0.018 0.000 2.320 38 Q HA 0.107 4.445 4.340 -0.004 0.000 0.262 38 Q C 0.623 176.607 176.000 -0.027 0.000 1.225 38 Q CA 0.314 56.101 55.803 -0.026 0.000 0.916 38 Q CB 0.273 28.990 28.738 -0.035 0.000 1.417 38 Q HN 0.767 nan 8.270 nan 0.000 0.462 39 G N 4.114 112.900 108.800 -0.022 0.000 2.643 39 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.280 39 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.280 39 G C -0.456 174.417 174.900 -0.045 0.000 1.120 39 G CA -0.182 44.900 45.100 -0.029 0.000 1.165 39 G HN 0.539 nan 8.290 nan 0.000 0.540 40 L N 1.245 122.434 121.223 -0.057 0.000 2.573 40 L HA 0.182 4.520 4.340 -0.004 0.000 0.260 40 L C 1.598 178.415 176.870 -0.089 0.000 0.997 40 L CA -1.149 53.636 54.840 -0.091 0.000 0.890 40 L CB 1.601 43.568 42.059 -0.152 0.000 1.179 40 L HN 0.089 nan 8.230 nan 0.000 0.439 41 V N 0.753 120.630 119.914 -0.062 0.000 2.876 41 V HA -0.269 3.849 4.120 -0.004 0.000 0.265 41 V C 2.281 178.344 176.094 -0.051 0.000 1.135 41 V CA 1.718 63.992 62.300 -0.045 0.000 1.152 41 V CB -0.943 30.860 31.823 -0.034 0.000 0.727 41 V HN 0.726 nan 8.190 nan 0.000 0.511 42 R N -0.516 119.931 120.500 -0.088 0.000 2.128 42 R HA 0.181 4.519 4.340 -0.004 0.000 0.211 42 R C 2.513 178.748 176.300 -0.108 0.000 1.067 42 R CA 1.040 57.085 56.100 -0.092 0.000 1.010 42 R CB -0.505 29.724 30.300 -0.118 0.000 0.922 42 R HN 0.492 nan 8.270 nan 0.000 0.457 43 A N 1.321 124.021 122.820 -0.200 0.000 1.935 43 A HA -0.273 4.045 4.320 -0.004 0.000 0.224 43 A C 2.225 179.835 177.584 0.043 0.000 1.324 43 A CA 2.538 54.428 52.037 -0.244 0.000 0.686 43 A CB -1.205 17.643 19.000 -0.254 0.000 0.837 43 A HN 0.142 nan 8.150 nan 0.000 0.481 44 V N -0.432 119.533 119.914 0.085 0.000 2.495 44 V HA -0.372 3.746 4.120 -0.004 0.000 0.260 44 V C 2.912 179.095 176.094 0.149 0.000 1.097 44 V CA 2.377 64.775 62.300 0.164 0.000 1.105 44 V CB -1.579 30.298 31.823 0.091 0.000 0.678 44 V HN 0.777 nan 8.190 nan 0.000 0.469 45 A N 0.105 122.982 122.820 0.095 0.000 1.851 45 A HA -0.207 4.111 4.320 -0.004 0.000 0.216 45 A C 2.542 180.184 177.584 0.098 0.000 1.195 45 A CA 2.602 54.692 52.037 0.088 0.000 0.622 45 A CB -1.158 17.875 19.000 0.054 0.000 0.831 45 A HN 0.717 nan 8.150 nan 0.000 0.444 46 A N -0.307 122.601 122.820 0.146 0.000 1.944 46 A HA -0.238 4.080 4.320 -0.004 0.000 0.222 46 A C 1.996 179.583 177.584 0.005 0.000 1.237 46 A CA 2.088 54.213 52.037 0.147 0.000 0.668 46 A CB -0.897 18.329 19.000 0.376 0.000 0.830 46 A HN 0.601 nan 8.150 nan 0.000 0.471 47 L N -1.140 120.076 121.223 -0.011 0.000 2.599 47 L HA 0.030 4.368 4.340 -0.004 0.000 0.230 47 L C 2.086 178.846 176.870 -0.183 0.000 1.141 47 L CA 0.640 55.387 54.840 -0.156 0.000 0.877 47 L CB -0.317 41.632 42.059 -0.184 0.000 1.009 47 L HN 0.378 nan 8.230 nan 0.000 0.447 48 E N 1.694 121.796 120.200 -0.163 0.000 2.160 48 E HA -0.171 4.177 4.350 -0.004 0.000 0.195 48 E C -0.564 175.715 176.600 -0.534 0.000 0.991 48 E CA 1.415 57.685 56.400 -0.217 0.000 0.810 48 E CB -0.793 28.883 29.700 -0.040 0.000 0.742 48 E HN 0.315 nan 8.360 nan 0.000 0.466 49 P HA -0.130 nan 4.420 nan 0.000 0.226 49 P C 1.170 178.169 177.300 -0.502 0.000 1.153 49 P CA 0.961 63.507 63.100 -0.924 0.000 0.777 49 P CB 0.107 31.348 31.700 -0.765 0.000 0.794 50 L N -0.101 120.894 121.223 -0.380 0.000 2.022 50 L HA -0.015 4.323 4.340 -0.004 0.000 0.204 50 L C 2.894 179.623 176.870 -0.235 0.000 1.076 50 L CA 1.355 56.014 54.840 -0.300 0.000 0.749 50 L CB -0.865 41.050 42.059 -0.240 0.000 0.903 50 L HN -0.207 nan 8.230 nan 0.000 0.439 51 R N 0.333 120.726 120.500 -0.178 0.000 2.261 51 R HA -0.185 4.153 4.340 -0.004 0.000 0.236 51 R C 2.261 178.491 176.300 -0.117 0.000 1.141 51 R CA 1.018 57.050 56.100 -0.113 0.000 1.001 51 R CB -0.686 29.572 30.300 -0.071 0.000 0.866 51 R HN 0.407 nan 8.270 nan 0.000 0.468 52 A N 0.948 123.663 122.820 -0.175 0.000 1.908 52 A HA -0.125 4.193 4.320 -0.004 0.000 0.218 52 A C 1.803 179.293 177.584 -0.156 0.000 1.181 52 A CA 1.815 53.770 52.037 -0.137 0.000 0.627 52 A CB -0.097 18.781 19.000 -0.204 0.000 0.818 52 A HN 0.211 nan 8.150 nan 0.000 0.445 53 V N -3.981 115.777 119.914 -0.260 0.000 2.915 53 V HA 0.288 4.405 4.120 -0.004 0.000 0.364 53 V C -0.563 175.417 176.094 -0.190 0.000 1.354 53 V CA -0.121 61.996 62.300 -0.305 0.000 1.213 53 V CB -0.501 30.876 31.823 -0.742 0.000 1.268 53 V HN 0.432 nan 8.190 nan 0.000 0.557 54 D N 1.026 121.357 120.400 -0.115 0.000 2.697 54 D HA -0.181 4.457 4.640 -0.004 0.000 0.238 54 D C 0.779 177.065 176.300 -0.023 0.000 1.152 54 D CA 1.247 55.216 54.000 -0.052 0.000 0.666 54 D CB -0.632 40.158 40.800 -0.017 0.000 1.037 54 D HN 0.810 nan 8.370 nan 0.000 0.423 55 A N -0.321 122.470 122.820 -0.049 0.000 3.774 55 A HA 0.749 5.067 4.320 -0.004 0.000 0.171 55 A C 1.624 179.227 177.584 0.033 0.000 1.655 55 A CA 0.550 52.611 52.037 0.041 0.000 1.543 55 A CB 0.004 18.966 19.000 -0.064 0.000 1.659 55 A HN 0.458 nan 8.150 nan 0.000 0.636 56 L N -2.273 118.968 121.223 0.030 0.000 3.844 56 L HA -0.267 4.071 4.340 -0.004 0.000 0.053 56 L C 1.267 178.163 176.870 0.043 0.000 4.173 56 L CA 1.463 56.306 54.840 0.004 0.000 0.839 56 L CB -1.404 40.632 42.059 -0.038 0.000 3.418 56 L HN 1.046 nan 8.230 nan 0.000 0.866 57 G N -0.184 108.629 108.800 0.022 0.000 3.003 57 G HA2 0.263 4.221 3.960 -0.004 0.000 0.266 57 G HA3 0.263 4.221 3.960 -0.004 0.000 0.266 57 G C 0.739 175.648 174.900 0.015 0.000 0.755 57 G CA 0.677 45.787 45.100 0.016 0.000 2.061 57 G HN 0.494 nan 8.290 nan 0.000 0.599 58 R N -0.136 120.376 120.500 0.020 0.000 1.961 58 R HA 0.027 4.365 4.340 -0.004 0.000 0.056 58 R C -0.683 175.511 176.300 -0.177 0.000 0.825 58 R CA 0.135 56.203 56.100 -0.053 0.000 3.086 58 R CB -0.292 30.007 30.300 -0.002 0.000 1.119 58 R HN 0.341 nan 8.270 nan 0.000 0.539 59 F N 0.713 120.613 119.950 -0.084 0.000 2.809 59 F HA 0.600 5.125 4.527 -0.003 0.000 0.347 59 F C 0.118 175.890 175.800 -0.047 0.000 1.306 59 F CA 0.070 58.017 58.000 -0.088 0.000 1.084 59 F CB 0.655 39.577 39.000 -0.131 0.000 1.761 59 F HN -0.172 nan 8.300 nan 0.000 0.485 60 D N -0.931 119.628 120.400 0.266 0.000 2.766 60 D HA 0.501 5.138 4.640 -0.004 0.000 0.244 60 D C -2.028 174.366 176.300 0.158 0.000 1.198 60 D CA -0.276 53.808 54.000 0.141 0.000 0.739 60 D CB 1.970 42.833 40.800 0.105 0.000 1.379 60 D HN 0.651 nan 8.370 nan 0.000 0.437 61 A N 1.988 124.872 122.820 0.106 0.000 2.437 61 A HA 0.527 4.844 4.320 -0.004 0.000 0.293 61 A C -1.993 175.687 177.584 0.159 0.000 1.038 61 A CA -0.615 51.495 52.037 0.121 0.000 0.708 61 A CB 1.089 20.093 19.000 0.007 0.000 1.251 61 A HN 0.398 nan 8.150 nan 0.000 0.409 62 Y N 2.901 123.269 120.300 0.113 0.000 2.328 62 Y HA 0.760 5.309 4.550 -0.003 0.000 0.337 62 Y C -0.766 175.161 175.900 0.046 0.000 1.008 62 Y CA -1.056 57.105 58.100 0.101 0.000 1.129 62 Y CB 0.905 39.477 38.460 0.187 0.000 1.185 62 Y HN 0.554 nan 8.280 nan 0.000 0.476 63 I N 5.555 125.780 120.570 -0.574 0.000 2.569 63 I HA 0.283 4.451 4.170 -0.004 0.000 0.290 63 I C -0.762 175.003 176.117 -0.587 0.000 1.088 63 I CA -0.686 60.324 61.300 -0.482 0.000 1.047 63 I CB 2.432 40.289 38.000 -0.239 0.000 1.237 63 I HN 0.505 nan 8.210 nan 0.000 0.421 64 T N 5.287 119.561 114.554 -0.467 0.000 2.794 64 T HA 0.504 4.852 4.350 -0.004 0.000 0.280 64 T C -0.755 173.809 174.700 -0.227 0.000 0.987 64 T CA -0.494 61.402 62.100 -0.340 0.000 0.993 64 T CB 1.959 70.689 68.868 -0.230 0.000 0.939 64 T HN 0.293 nan 8.240 nan 0.000 0.449 65 V N 4.781 124.570 119.914 -0.209 0.000 2.569 65 V HA 0.724 4.842 4.120 -0.004 0.000 0.301 65 V C -0.971 175.086 176.094 -0.061 0.000 1.044 65 V CA -0.722 61.512 62.300 -0.111 0.000 0.874 65 V CB 1.501 33.272 31.823 -0.087 0.000 1.002 65 V HN 0.817 nan 8.190 nan 0.000 0.424 66 R N 4.747 125.241 120.500 -0.009 0.000 2.533 66 R HA 0.693 5.030 4.340 -0.004 0.000 0.288 66 R C -0.546 175.775 176.300 0.036 0.000 1.039 66 R CA 0.277 56.388 56.100 0.019 0.000 0.909 66 R CB 1.914 32.216 30.300 0.005 0.000 1.195 66 R HN 1.520 nan 8.270 nan 0.000 0.438 67 G N 1.678 110.509 108.800 0.052 0.000 3.187 67 G HA2 0.347 4.305 3.960 -0.004 0.000 0.682 67 G HA3 0.347 4.305 3.960 -0.004 0.000 0.682 67 G C 0.173 175.104 174.900 0.053 0.000 1.266 67 G CA -0.267 44.860 45.100 0.045 0.000 0.902 67 G HN 1.279 nan 8.290 nan 0.000 0.589 68 G N 0.517 109.343 108.800 0.043 0.000 2.554 68 G HA2 0.520 4.478 3.960 -0.004 0.000 0.253 68 G HA3 0.520 4.478 3.960 -0.004 0.000 0.253 68 G C 1.088 176.012 174.900 0.041 0.000 1.172 68 G CA 1.203 46.325 45.100 0.038 0.000 0.950 68 G HN 2.799 nan 8.290 nan 0.000 0.557 69 G N -1.214 107.609 108.800 0.039 0.000 2.660 69 G HA2 0.627 4.584 3.960 -0.004 0.000 0.294 69 G HA3 0.627 4.584 3.960 -0.004 0.000 0.294 69 G C 0.373 175.295 174.900 0.038 0.000 1.369 69 G CA 0.449 45.566 45.100 0.029 0.000 0.912 69 G HN 0.691 nan 8.290 nan 0.000 0.479 70 K N 0.277 120.691 120.400 0.023 0.000 2.442 70 K HA -0.126 4.192 4.320 -0.004 0.000 0.200 70 K C 2.242 178.770 176.600 -0.120 0.000 1.045 70 K CA 1.362 57.661 56.287 0.019 0.000 0.937 70 K CB 0.135 32.602 32.500 -0.055 0.000 0.757 70 K HN 0.335 nan 8.250 nan 0.000 0.474 71 S N -0.017 115.627 115.700 -0.094 0.000 2.404 71 S HA 0.000 4.468 4.470 -0.004 0.000 0.223 71 S C 2.068 176.624 174.600 -0.072 0.000 1.040 71 S CA 0.831 58.959 58.200 -0.121 0.000 0.957 71 S CB -0.050 63.099 63.200 -0.086 0.000 0.826 71 S HN 0.436 nan 8.310 nan 0.000 0.491 72 G N 0.868 109.653 108.800 -0.024 0.000 2.408 72 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.217 72 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.217 72 G C 1.424 176.339 174.900 0.025 0.000 1.150 72 G CA 0.601 45.702 45.100 0.001 0.000 0.776 72 G HN 0.594 nan 8.290 nan 0.000 0.542 73 Q N -0.117 119.717 119.800 0.057 0.000 2.084 73 Q HA 0.017 4.355 4.340 -0.004 0.000 0.202 73 Q C 2.551 178.619 176.000 0.113 0.000 0.978 73 Q CA 0.901 56.781 55.803 0.129 0.000 0.844 73 Q CB -0.230 28.669 28.738 0.269 0.000 0.898 73 Q HN 0.510 nan 8.270 nan 0.000 0.426 74 I N 1.227 121.782 120.570 -0.025 0.000 2.423 74 I HA -0.266 3.902 4.170 -0.004 0.000 0.254 74 I C 1.390 177.514 176.117 0.011 0.000 1.151 74 I CA 0.959 62.199 61.300 -0.099 0.000 1.421 74 I CB -0.238 37.567 38.000 -0.325 0.000 1.079 74 I HN 0.182 nan 8.210 nan 0.000 0.431 75 D N 0.596 121.004 120.400 0.013 0.000 2.271 75 D HA 0.052 4.690 4.640 -0.004 0.000 0.206 75 D C 2.250 178.578 176.300 0.048 0.000 0.967 75 D CA 1.006 55.027 54.000 0.035 0.000 0.867 75 D CB 0.223 41.035 40.800 0.020 0.000 0.960 75 D HN 0.279 nan 8.370 nan 0.000 0.509 76 A N 1.198 124.047 122.820 0.047 0.000 1.873 76 A HA -0.096 4.222 4.320 -0.004 0.000 0.215 76 A C 2.301 179.910 177.584 0.041 0.000 1.186 76 A CA 0.714 52.775 52.037 0.040 0.000 0.616 76 A CB -0.700 18.324 19.000 0.041 0.000 0.823 76 A HN 0.123 nan 8.150 nan 0.000 0.442 77 I N -0.373 120.242 120.570 0.074 0.000 2.208 77 I HA -0.268 3.900 4.170 -0.004 0.000 0.245 77 I C 2.612 178.756 176.117 0.045 0.000 1.097 77 I CA 1.646 62.994 61.300 0.080 0.000 1.363 77 I CB -0.196 37.924 38.000 0.199 0.000 1.051 77 I HN 0.338 nan 8.210 nan 0.000 0.413 78 K N 0.971 121.405 120.400 0.057 0.000 2.097 78 K HA -0.192 4.126 4.320 -0.004 0.000 0.206 78 K C 2.131 178.734 176.600 0.006 0.000 1.049 78 K CA 1.278 57.579 56.287 0.023 0.000 0.933 78 K CB -0.126 32.417 32.500 0.073 0.000 0.717 78 K HN 0.297 nan 8.250 nan 0.000 0.442 79 L N 0.457 121.700 121.223 0.033 0.000 2.131 79 L HA -0.042 4.296 4.340 -0.004 0.000 0.206 79 L C 2.133 178.995 176.870 -0.012 0.000 1.087 79 L CA 1.723 56.581 54.840 0.030 0.000 0.767 79 L CB -1.205 40.874 42.059 0.032 0.000 0.917 79 L HN 0.262 nan 8.230 nan 0.000 0.441 80 G N 0.810 109.595 108.800 -0.024 0.000 2.480 80 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.216 80 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.216 80 G C 1.571 176.440 174.900 -0.053 0.000 1.200 80 G CA 1.063 46.135 45.100 -0.047 0.000 0.782 80 G HN 0.423 nan 8.290 nan 0.000 0.554 81 I N 1.587 122.114 120.570 -0.072 0.000 2.502 81 I HA -0.212 3.955 4.170 -0.004 0.000 0.258 81 I C 3.077 179.103 176.117 -0.151 0.000 1.172 81 I CA 0.822 62.046 61.300 -0.127 0.000 1.430 81 I CB -0.119 37.780 38.000 -0.169 0.000 1.086 81 I HN 0.282 nan 8.210 nan 0.000 0.440 82 A N 0.664 123.418 122.820 -0.111 0.000 1.903 82 A HA -0.064 4.253 4.320 -0.004 0.000 0.213 82 A C 2.406 179.977 177.584 -0.022 0.000 1.185 82 A CA 0.730 52.716 52.037 -0.085 0.000 0.628 82 A CB -0.258 18.733 19.000 -0.015 0.000 0.830 82 A HN 0.237 nan 8.150 nan 0.000 0.446 83 R N -0.398 120.091 120.500 -0.018 0.000 2.055 83 R HA 0.001 4.339 4.340 -0.004 0.000 0.228 83 R C 2.559 178.871 176.300 0.019 0.000 1.143 83 R CA 1.202 57.298 56.100 -0.006 0.000 0.945 83 R CB -0.537 29.733 30.300 -0.050 0.000 0.841 83 R HN 0.451 nan 8.270 nan 0.000 0.429 84 A N 1.255 124.085 122.820 0.018 0.000 1.927 84 A HA -0.208 4.110 4.320 -0.004 0.000 0.220 84 A C 2.006 179.633 177.584 0.072 0.000 1.185 84 A CA 1.407 53.506 52.037 0.104 0.000 0.639 84 A CB -0.635 18.450 19.000 0.142 0.000 0.820 84 A HN 0.242 nan 8.150 nan 0.000 0.451 85 L N -0.547 120.658 121.223 -0.031 0.000 2.549 85 L HA -0.064 4.274 4.340 -0.004 0.000 0.230 85 L C 1.932 178.920 176.870 0.196 0.000 1.162 85 L CA 1.156 55.978 54.840 -0.031 0.000 0.834 85 L CB -0.073 41.920 42.059 -0.110 0.000 0.947 85 L HN 0.199 nan 8.230 nan 0.000 0.452 86 V N -2.137 117.855 119.914 0.129 0.000 2.922 86 V HA -0.075 4.043 4.120 -0.004 0.000 0.242 86 V C 2.169 178.310 176.094 0.079 0.000 1.094 86 V CA 0.655 63.017 62.300 0.105 0.000 1.106 86 V CB -0.041 31.834 31.823 0.086 0.000 0.799 86 V HN 0.375 nan 8.190 nan 0.000 0.474 87 Q N -0.691 119.196 119.800 0.146 0.000 2.135 87 Q HA -0.234 4.104 4.340 -0.004 0.000 0.204 87 Q C 1.981 178.138 176.000 0.262 0.000 0.981 87 Q CA 2.278 58.206 55.803 0.210 0.000 0.856 87 Q CB -0.243 28.679 28.738 0.307 0.000 0.902 87 Q HN 0.752 nan 8.270 nan 0.000 0.425 88 Y N 1.776 122.093 120.300 0.028 0.000 2.271 88 Y HA -0.181 4.367 4.550 -0.004 0.000 0.244 88 Y C 0.772 176.550 175.900 -0.203 0.000 1.040 88 Y CA 1.480 59.373 58.100 -0.345 0.000 1.040 88 Y CB -0.253 37.776 38.460 -0.719 0.000 1.009 88 Y HN -0.007 nan 8.280 nan 0.000 0.478 89 N N 1.867 120.268 118.700 -0.498 0.000 2.485 89 N HA 0.226 4.964 4.740 -0.004 0.000 0.243 89 N C -2.192 173.052 175.510 -0.443 0.000 0.987 89 N CA -2.600 50.036 53.050 -0.689 0.000 0.940 89 N CB 1.323 39.150 38.487 -1.099 0.000 1.122 89 N HN 0.160 nan 8.380 nan 0.000 0.509 90 P HA -0.018 nan 4.420 nan 0.000 0.234 90 P C -0.352 176.906 177.300 -0.069 0.000 1.167 90 P CA 0.784 63.827 63.100 -0.096 0.000 0.763 90 P CB 0.457 32.121 31.700 -0.060 0.000 0.835 91 D N -1.390 118.928 120.400 -0.136 0.000 2.347 91 D HA -0.064 4.574 4.640 -0.004 0.000 0.215 91 D C 1.752 178.119 176.300 0.111 0.000 0.976 91 D CA 0.562 54.541 54.000 -0.034 0.000 0.884 91 D CB -0.711 40.054 40.800 -0.058 0.000 0.915 91 D HN 0.339 nan 8.370 nan 0.000 0.526 92 Y N 0.792 121.109 120.300 0.029 0.000 2.352 92 Y HA -0.114 4.434 4.550 -0.004 0.000 0.292 92 Y C 2.289 178.209 175.900 0.033 0.000 1.136 92 Y CA 0.125 58.245 58.100 0.034 0.000 1.227 92 Y CB 0.105 38.585 38.460 0.033 0.000 0.991 92 Y HN -0.074 nan 8.280 nan 0.000 0.545 93 R N 0.460 121.073 120.500 0.188 0.000 2.133 93 R HA -0.283 4.054 4.340 -0.004 0.000 0.245 93 R C 2.550 178.910 176.300 0.100 0.000 1.137 93 R CA 1.426 57.598 56.100 0.119 0.000 0.947 93 R CB -0.953 29.394 30.300 0.078 0.000 0.865 93 R HN 0.337 nan 8.270 nan 0.000 0.437 94 A N 0.938 123.813 122.820 0.092 0.000 2.009 94 A HA -0.238 4.080 4.320 -0.004 0.000 0.222 94 A C 2.018 179.643 177.584 0.068 0.000 1.175 94 A CA 1.800 53.880 52.037 0.071 0.000 0.651 94 A CB -0.188 18.853 19.000 0.068 0.000 0.815 94 A HN 0.121 nan 8.150 nan 0.000 0.459 95 K N -2.261 118.190 120.400 0.084 0.000 2.436 95 K HA 0.252 4.570 4.320 -0.004 0.000 0.198 95 K C 1.604 178.257 176.600 0.088 0.000 1.174 95 K CA 0.271 56.598 56.287 0.067 0.000 0.951 95 K CB -0.114 32.415 32.500 0.049 0.000 1.040 95 K HN 0.391 nan 8.250 nan 0.000 0.536 96 L N 1.913 123.200 121.223 0.106 0.000 2.156 96 L HA -0.013 4.325 4.340 -0.004 0.000 0.208 96 L C 1.849 178.835 176.870 0.193 0.000 1.095 96 L CA 1.788 56.726 54.840 0.163 0.000 0.770 96 L CB -0.079 42.053 42.059 0.121 0.000 0.914 96 L HN -0.036 nan 8.230 nan 0.000 0.439 97 K N -0.395 120.072 120.400 0.111 0.000 2.031 97 K HA -0.040 4.278 4.320 -0.004 0.000 0.205 97 K C -0.267 176.341 176.600 0.014 0.000 1.049 97 K CA 1.308 57.634 56.287 0.065 0.000 0.939 97 K CB -1.219 31.310 32.500 0.048 0.000 0.717 97 K HN 0.266 nan 8.250 nan 0.000 0.438 98 P HA -0.177 nan 4.420 nan 0.000 0.219 98 P C 0.914 178.173 177.300 -0.069 0.000 1.144 98 P CA 1.016 64.106 63.100 -0.017 0.000 0.806 98 P CB 0.134 31.835 31.700 0.002 0.000 0.771 99 L N -2.951 118.213 121.223 -0.099 0.000 2.341 99 L HA 0.173 4.511 4.340 -0.004 0.000 0.214 99 L C 1.729 178.321 176.870 -0.464 0.000 1.115 99 L CA 1.780 56.438 54.840 -0.302 0.000 0.820 99 L CB -1.564 40.270 42.059 -0.375 0.000 0.944 99 L HN 0.186 nan 8.230 nan 0.000 0.452 100 G N -0.882 107.756 108.800 -0.270 0.000 2.141 100 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.242 100 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.242 100 G C 0.817 175.610 174.900 -0.177 0.000 0.982 100 G CA 0.271 45.248 45.100 -0.205 0.000 0.662 100 G HN 0.326 nan 8.290 nan 0.000 0.527 101 F N 0.120 120.062 119.950 -0.014 0.000 2.333 101 F HA 0.188 4.713 4.527 -0.003 0.000 0.300 101 F C 2.312 178.103 175.800 -0.015 0.000 1.083 101 F CA 0.961 58.951 58.000 -0.017 0.000 1.395 101 F CB 0.024 39.009 39.000 -0.025 0.000 1.056 101 F HN 0.220 nan 8.300 nan 0.000 0.529 102 L N -0.010 121.302 121.223 0.148 0.000 2.688 102 L HA 0.124 4.462 4.340 -0.004 0.000 0.234 102 L C 0.093 176.989 176.870 0.044 0.000 1.192 102 L CA 0.010 54.901 54.840 0.086 0.000 0.984 102 L CB -0.808 41.294 42.059 0.073 0.000 1.232 102 L HN -0.047 nan 8.230 nan 0.000 0.465 103 T N -0.315 114.259 114.554 0.033 0.000 2.945 103 T HA 0.350 4.698 4.350 -0.004 0.000 0.286 103 T C 0.085 174.794 174.700 0.015 0.000 1.025 103 T CA -0.560 61.547 62.100 0.010 0.000 1.039 103 T CB 2.335 71.196 68.868 -0.012 0.000 1.068 103 T HN -0.001 nan 8.240 nan 0.000 0.497 104 R N 2.682 123.185 120.500 0.007 0.000 2.396 104 R HA 0.086 4.424 4.340 -0.004 0.000 0.292 104 R C -0.550 175.751 176.300 0.002 0.000 1.240 104 R CA -0.465 55.639 56.100 0.007 0.000 1.270 104 R CB 0.039 30.342 30.300 0.004 0.000 1.108 104 R HN 0.771 nan 8.270 nan 0.000 0.573 105 D N 2.983 123.384 120.400 0.002 0.000 2.854 105 D HA -0.141 4.497 4.640 -0.004 0.000 0.243 105 D C 0.298 176.597 176.300 -0.002 0.000 1.243 105 D CA 0.441 54.438 54.000 -0.003 0.000 0.883 105 D CB 0.707 41.505 40.800 -0.003 0.000 1.145 105 D HN 0.565 nan 8.370 nan 0.000 0.555 106 A N 5.442 128.260 122.820 -0.004 0.000 2.302 106 A HA 0.003 4.321 4.320 -0.004 0.000 0.219 106 A C 0.942 178.524 177.584 -0.003 0.000 1.243 106 A CA -0.166 51.870 52.037 -0.003 0.000 0.856 106 A CB 0.129 19.127 19.000 -0.003 0.000 0.893 106 A HN 0.528 nan 8.150 nan 0.000 0.491 107 R N 0.377 120.874 120.500 -0.005 0.000 2.343 107 R HA 0.369 4.707 4.340 -0.004 0.000 0.326 107 R C -0.891 175.407 176.300 -0.003 0.000 1.055 107 R CA 0.035 56.132 56.100 -0.006 0.000 0.961 107 R CB 0.428 30.723 30.300 -0.008 0.000 0.978 107 R HN 0.159 nan 8.270 nan 0.000 0.443 108 V N 2.708 122.620 119.914 -0.002 0.000 3.074 108 V HA 0.268 4.386 4.120 -0.004 0.000 0.314 108 V C 0.439 176.532 176.094 -0.001 0.000 1.117 108 V CA -1.177 61.123 62.300 -0.000 0.000 1.014 108 V CB 2.174 33.998 31.823 0.002 0.000 1.057 108 V HN 0.397 nan 8.190 nan 0.000 0.438 109 V N 1.347 121.262 119.914 0.001 0.000 2.788 109 V HA 0.035 4.153 4.120 -0.004 0.000 0.307 109 V C 0.457 176.552 176.094 0.001 0.000 1.069 109 V CA 0.311 62.612 62.300 0.001 0.000 1.173 109 V CB 0.607 32.433 31.823 0.004 0.000 0.925 109 V HN 0.965 nan 8.190 nan 0.000 0.492 110 E N 4.294 124.494 120.200 -0.000 0.000 2.227 110 E HA 0.248 4.596 4.350 -0.004 0.000 0.282 110 E C 0.353 176.953 176.600 -0.001 0.000 1.015 110 E CA -0.887 55.511 56.400 -0.003 0.000 0.823 110 E CB 0.696 30.392 29.700 -0.006 0.000 1.081 110 E HN 0.560 nan 8.360 nan 0.000 0.396 111 R N 3.576 124.075 120.500 -0.002 0.000 2.678 111 R HA -0.062 4.276 4.340 -0.004 0.000 0.264 111 R C -0.481 175.818 176.300 -0.001 0.000 0.995 111 R CA 0.358 56.458 56.100 0.001 0.000 1.098 111 R CB 0.534 30.833 30.300 -0.001 0.000 0.949 111 R HN 0.428 nan 8.270 nan 0.000 0.422 112 K N 4.266 124.672 120.400 0.009 0.000 2.250 112 K HA 0.101 4.418 4.320 -0.004 0.000 0.280 112 K C -0.833 175.771 176.600 0.006 0.000 1.098 112 K CA -0.390 55.905 56.287 0.013 0.000 0.916 112 K CB 0.281 32.799 32.500 0.030 0.000 1.209 112 K HN 0.315 nan 8.250 nan 0.000 0.461 113 K N 3.035 123.414 120.400 -0.036 0.000 2.258 113 K HA 0.086 4.404 4.320 -0.004 0.000 0.264 113 K C 0.063 176.618 176.600 -0.074 0.000 1.007 113 K CA -0.221 56.001 56.287 -0.109 0.000 0.941 113 K CB 0.049 32.427 32.500 -0.204 0.000 0.966 113 K HN 0.368 nan 8.250 nan 0.000 0.480 114 Y N -0.971 119.322 120.300 -0.012 0.000 2.296 114 Y HA 0.389 4.936 4.550 -0.004 0.000 0.343 114 Y C 1.542 177.421 175.900 -0.035 0.000 1.292 114 Y CA -0.486 57.602 58.100 -0.021 0.000 1.490 114 Y CB -0.079 38.371 38.460 -0.016 0.000 1.359 114 Y HN 0.708 nan 8.280 nan 0.000 0.599 115 G N 0.191 109.123 108.800 0.220 0.000 2.328 115 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.256 115 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.256 115 G C 0.104 174.970 174.900 -0.057 0.000 1.014 115 G CA 0.563 45.715 45.100 0.087 0.000 0.620 115 G HN 0.681 nan 8.290 nan 0.000 0.530 116 K N -0.652 119.705 120.400 -0.072 0.000 2.221 116 K HA 0.568 4.886 4.320 -0.004 0.000 0.243 116 K C 0.644 177.194 176.600 -0.083 0.000 0.968 116 K CA -1.001 55.225 56.287 -0.102 0.000 0.846 116 K CB 1.155 33.622 32.500 -0.055 0.000 1.141 116 K HN 0.119 nan 8.250 nan 0.000 0.434 117 H N 1.243 120.326 119.070 0.022 0.000 2.462 117 H HA 0.033 4.587 4.556 -0.004 0.000 0.292 117 H C 0.062 175.398 175.328 0.013 0.000 1.049 117 H CA 1.207 57.267 56.048 0.020 0.000 1.334 117 H CB 0.513 30.285 29.762 0.017 0.000 1.404 117 H HN 0.379 nan 8.280 nan 0.000 0.544 118 K N -1.312 119.163 120.400 0.125 0.000 3.147 118 K HA 0.391 4.708 4.320 -0.004 0.000 0.190 118 K C 0.216 176.836 176.600 0.033 0.000 1.094 118 K CA 0.506 56.836 56.287 0.070 0.000 1.024 118 K CB 1.625 34.162 32.500 0.062 0.000 0.700 118 K HN 0.121 nan 8.250 nan 0.000 0.424 119 A N 0.603 123.432 122.820 0.015 0.000 3.617 119 A HA -0.270 4.048 4.320 -0.004 0.000 0.233 119 A C 1.370 178.944 177.584 -0.016 0.000 0.775 119 A CA 1.572 53.603 52.037 -0.010 0.000 1.591 119 A CB -0.854 18.144 19.000 -0.004 0.000 1.021 119 A HN 0.395 nan 8.150 nan 0.000 0.691 120 R N -2.552 117.950 120.500 0.003 0.000 3.350 120 R HA 0.170 4.508 4.340 -0.004 0.000 0.148 120 R C 0.738 177.053 176.300 0.025 0.000 0.732 120 R CA -0.151 55.951 56.100 0.003 0.000 1.152 120 R CB -0.060 30.241 30.300 0.003 0.000 1.613 120 R HN 0.320 nan 8.270 nan 0.000 0.529 121 R N 3.259 123.785 120.500 0.045 0.000 2.976 121 R HA 0.010 4.348 4.340 -0.004 0.000 0.354 121 R C -1.033 175.332 176.300 0.108 0.000 0.794 121 R CA 0.401 56.546 56.100 0.076 0.000 1.085 121 R CB -0.400 29.952 30.300 0.086 0.000 0.896 121 R HN 0.239 nan 8.270 nan 0.000 0.393 122 A N 7.975 130.848 122.820 0.089 0.000 2.310 122 A HA 0.527 4.845 4.320 -0.004 0.000 0.299 122 A C -1.970 175.699 177.584 0.142 0.000 1.147 122 A CA -1.477 50.605 52.037 0.075 0.000 0.818 122 A CB 0.473 19.510 19.000 0.062 0.000 1.096 122 A HN 0.616 nan 8.150 nan 0.000 0.495 123 P HA 0.097 nan 4.420 nan 0.000 0.268 123 P C -0.758 176.651 177.300 0.182 0.000 1.208 123 P CA 0.062 63.266 63.100 0.174 0.000 0.777 123 P CB 0.464 32.153 31.700 -0.019 0.000 0.875 124 Q N 1.714 121.604 119.800 0.150 0.000 2.226 124 Q HA 0.499 4.837 4.340 -0.004 0.000 0.256 124 Q C -0.991 175.060 176.000 0.086 0.000 0.962 124 Q CA -0.770 55.056 55.803 0.038 0.000 0.887 124 Q CB 1.027 29.715 28.738 -0.083 0.000 1.282 124 Q HN 0.536 nan 8.270 nan 0.000 0.449 125 Y N -0.845 119.470 120.300 0.025 0.000 2.630 125 Y HA 0.713 5.260 4.550 -0.004 0.000 0.337 125 Y C 0.257 176.166 175.900 0.015 0.000 1.051 125 Y CA -0.593 57.518 58.100 0.019 0.000 1.121 125 Y CB 1.298 39.766 38.460 0.013 0.000 1.299 125 Y HN 0.873 nan 8.280 nan 0.000 0.498 126 S N 0.434 116.212 115.700 0.130 0.000 3.976 126 S HA 0.287 4.755 4.470 -0.004 0.000 0.189 126 S C 0.087 174.755 174.600 0.113 0.000 0.917 126 S CA -0.495 57.736 58.200 0.052 0.000 1.552 126 S CB -0.495 62.732 63.200 0.044 0.000 0.676 126 S HN 0.460 nan 8.310 nan 0.000 0.738 127 K N 2.464 122.916 120.400 0.086 0.000 2.989 127 K HA 0.254 4.572 4.320 -0.004 0.000 0.264 127 K C 0.541 177.202 176.600 0.101 0.000 1.228 127 K CA -0.105 56.230 56.287 0.080 0.000 1.186 127 K CB -0.815 31.714 32.500 0.048 0.000 1.409 127 K HN 0.408 nan 8.250 nan 0.000 0.271 128 R N 0.000 120.606 120.500 0.177 0.000 2.786 128 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 128 R CA 0.000 56.171 56.100 0.119 0.000 0.921 128 R CB 0.000 30.379 30.300 0.131 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535