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 1afc_1_A DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GYFLRILPDG TVDGTKDRSD QHIQLQLAAE SIGEVYIKST DATA SEQUENCE ETGQFLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKHWFV DATA SEQUENCE GLKKNGRSKL GPRTHFGQKA ILFLPLP 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.608 176.600 0.013 0.000 0.988 10 K CA 0.000 56.293 56.287 0.010 0.000 0.838 10 K CB 0.000 32.506 32.500 0.010 0.000 1.064 11 P HA 0.564 nan 4.420 nan 0.000 0.269 11 P C -0.954 176.355 177.300 0.015 0.000 1.217 11 P CA -0.077 63.024 63.100 0.001 0.000 0.783 11 P CB 0.540 32.231 31.700 -0.014 0.000 0.898 12 K N 0.732 121.144 120.400 0.021 0.000 2.557 12 K HA 0.479 4.803 4.320 0.006 0.000 0.261 12 K C -1.516 175.121 176.600 0.061 0.000 0.932 12 K CA -0.518 55.797 56.287 0.047 0.000 0.829 12 K CB 0.896 33.435 32.500 0.066 0.000 1.358 12 K HN 0.101 nan 8.250 nan 0.000 0.430 13 L N 2.624 123.907 121.223 0.101 0.000 2.334 13 L HA 0.473 4.816 4.340 0.006 0.000 0.277 13 L C -0.614 176.433 176.870 0.296 0.000 1.075 13 L CA -0.648 54.299 54.840 0.178 0.000 0.804 13 L CB 0.532 42.698 42.059 0.177 0.000 1.174 13 L HN 0.432 nan 8.230 nan 0.000 0.438 14 L N 3.842 125.271 121.223 0.344 0.000 2.272 14 L HA 0.257 4.601 4.340 0.006 0.000 0.284 14 L C -0.696 176.488 176.870 0.524 0.000 1.045 14 L CA -0.338 54.728 54.840 0.378 0.000 0.842 14 L CB 0.055 42.243 42.059 0.216 0.000 1.224 14 L HN 0.436 nan 8.230 nan 0.000 0.430 15 Y N 3.947 124.434 120.300 0.312 0.000 2.452 15 Y HA 0.250 4.804 4.550 0.006 0.000 0.348 15 Y C 0.306 176.246 175.900 0.067 0.000 0.985 15 Y CA -0.349 57.797 58.100 0.078 0.000 1.214 15 Y CB 0.813 39.258 38.460 -0.024 0.000 1.136 15 Y HN 0.667 nan 8.280 nan 0.000 0.523 16 C N 6.104 125.056 119.300 -0.579 0.000 2.585 16 C HA 0.208 4.672 4.460 0.006 0.000 0.406 16 C C 1.905 176.374 174.990 -0.868 0.000 1.312 16 C CA 0.595 59.096 59.018 -0.863 0.000 1.924 16 C CB -0.490 26.683 27.740 -0.946 0.000 2.578 16 C HN 1.101 nan 8.230 nan 0.000 0.580 17 S N 5.005 120.363 115.700 -0.570 0.000 2.383 17 S HA -0.147 4.326 4.470 0.006 0.000 0.227 17 S C 1.723 176.078 174.600 -0.409 0.000 1.026 17 S CA 1.766 59.696 58.200 -0.450 0.000 0.981 17 S CB -0.536 62.385 63.200 -0.465 0.000 0.818 17 S HN 0.928 nan 8.310 nan 0.000 0.472 18 N N 2.159 120.625 118.700 -0.391 0.000 2.029 18 N HA -0.151 4.593 4.740 0.006 0.000 0.176 18 N C 1.380 176.749 175.510 -0.234 0.000 0.930 18 N CA 2.240 55.129 53.050 -0.268 0.000 0.884 18 N CB -1.337 37.019 38.487 -0.217 0.000 1.015 18 N HN 0.574 nan 8.380 nan 0.000 0.848 19 G N -2.133 106.537 108.800 -0.217 0.000 3.523 19 G HA2 0.412 4.376 3.960 0.006 0.000 0.270 19 G HA3 0.412 4.376 3.960 0.006 0.000 0.270 19 G C 0.477 175.035 174.900 -0.569 0.000 1.134 19 G CA 0.415 45.302 45.100 -0.355 0.000 0.825 19 G HN 0.806 nan 8.290 nan 0.000 0.534 20 G N -0.482 107.980 108.800 -0.563 0.000 2.298 20 G HA2 -0.290 3.674 3.960 0.006 0.000 0.287 20 G HA3 -0.290 3.674 3.960 0.006 0.000 0.287 20 G C -0.148 174.361 174.900 -0.652 0.000 1.075 20 G CA -0.007 44.735 45.100 -0.596 0.000 0.960 20 G HN 0.405 nan 8.290 nan 0.000 0.502 21 Y N -1.536 118.452 120.300 -0.521 0.000 2.568 21 Y HA 0.784 5.338 4.550 0.008 0.000 0.327 21 Y C 0.405 176.077 175.900 -0.380 0.000 1.163 21 Y CA -1.492 56.413 58.100 -0.326 0.000 1.219 21 Y CB 1.118 39.484 38.460 -0.156 0.000 1.308 21 Y HN 0.093 nan 8.280 nan 0.000 0.503 22 F N 1.426 121.536 119.950 0.266 0.000 2.449 22 F HA 0.350 4.881 4.527 0.006 0.000 0.342 22 F C -0.365 175.546 175.800 0.186 0.000 1.127 22 F CA -0.889 57.239 58.000 0.213 0.000 0.975 22 F CB 1.106 40.216 39.000 0.184 0.000 1.146 22 F HN 0.206 nan 8.300 nan 0.000 0.444 23 L N 5.099 126.552 121.223 0.383 0.000 2.678 23 L HA 0.006 4.350 4.340 0.006 0.000 0.285 23 L C 0.102 177.066 176.870 0.156 0.000 1.233 23 L CA 0.882 55.865 54.840 0.239 0.000 0.920 23 L CB -0.000 42.131 42.059 0.121 0.000 1.176 23 L HN 0.637 nan 8.230 nan 0.000 0.495 24 R N 6.431 126.986 120.500 0.092 0.000 2.502 24 R HA 0.435 4.779 4.340 0.006 0.000 0.300 24 R C -1.309 175.004 176.300 0.021 0.000 0.984 24 R CA -0.686 55.458 56.100 0.073 0.000 0.882 24 R CB 1.017 31.366 30.300 0.081 0.000 1.180 24 R HN 0.651 nan 8.270 nan 0.000 0.444 25 I N 6.603 127.181 120.570 0.013 0.000 2.291 25 I HA 0.158 4.332 4.170 0.006 0.000 0.290 25 I C -0.256 175.832 176.117 -0.049 0.000 1.050 25 I CA -0.750 60.539 61.300 -0.018 0.000 1.245 25 I CB 0.915 38.903 38.000 -0.021 0.000 1.405 25 I HN 0.319 nan 8.210 nan 0.000 0.478 26 L N 9.214 130.381 121.223 -0.094 0.000 2.439 26 L HA 0.366 4.710 4.340 0.006 0.000 0.259 26 L C -1.423 175.347 176.870 -0.167 0.000 1.129 26 L CA -1.796 52.911 54.840 -0.222 0.000 0.803 26 L CB -0.367 41.577 42.059 -0.192 0.000 1.161 26 L HN 0.248 nan 8.230 nan 0.000 0.462 27 P HA -0.091 nan 4.420 nan 0.000 0.223 27 P C 0.659 177.935 177.300 -0.040 0.000 1.151 27 P CA 0.896 63.940 63.100 -0.093 0.000 0.787 27 P CB 0.104 31.758 31.700 -0.076 0.000 0.788 28 D N -1.019 119.353 120.400 -0.046 0.000 2.269 28 D HA -0.033 4.610 4.640 0.006 0.000 0.208 28 D C 1.425 177.737 176.300 0.020 0.000 0.963 28 D CA 1.396 55.390 54.000 -0.010 0.000 0.864 28 D CB -0.751 40.039 40.800 -0.015 0.000 0.936 28 D HN 0.235 nan 8.370 nan 0.000 0.505 29 G N -0.711 108.097 108.800 0.014 0.000 2.164 29 G HA2 -0.180 3.784 3.960 0.006 0.000 0.154 29 G HA3 -0.180 3.784 3.960 0.006 0.000 0.154 29 G C 0.123 175.059 174.900 0.061 0.000 1.014 29 G CA 0.057 45.192 45.100 0.059 0.000 0.683 29 G HN 0.402 nan 8.290 nan 0.000 0.500 30 T N 1.120 115.685 114.554 0.017 0.000 2.869 30 T HA 0.512 4.866 4.350 0.006 0.000 0.295 30 T C 0.323 175.021 174.700 -0.003 0.000 0.987 30 T CA 0.026 62.133 62.100 0.013 0.000 1.109 30 T CB 2.116 70.977 68.868 -0.010 0.000 0.932 30 T HN 0.477 nan 8.240 nan 0.000 0.518 31 V N 5.313 125.229 119.914 0.003 0.000 2.357 31 V HA 0.536 4.660 4.120 0.006 0.000 0.284 31 V C -0.449 175.629 176.094 -0.025 0.000 1.018 31 V CA -0.872 61.419 62.300 -0.015 0.000 0.841 31 V CB 1.323 33.132 31.823 -0.023 0.000 0.991 31 V HN 1.034 nan 8.190 nan 0.000 0.437 32 D N 3.016 123.396 120.400 -0.033 0.000 2.752 32 D HA 0.686 5.330 4.640 0.006 0.000 0.313 32 D C -0.142 176.115 176.300 -0.072 0.000 1.225 32 D CA -0.523 53.432 54.000 -0.075 0.000 0.976 32 D CB 1.676 42.423 40.800 -0.089 0.000 1.443 32 D HN 0.639 nan 8.370 nan 0.000 0.515 33 G N -1.572 107.100 108.800 -0.212 0.000 2.452 33 G HA2 0.543 4.507 3.960 0.006 0.000 0.324 33 G HA3 0.543 4.507 3.960 0.006 0.000 0.324 33 G C -0.913 173.968 174.900 -0.031 0.000 1.214 33 G CA -0.566 44.458 45.100 -0.127 0.000 0.947 33 G HN 0.548 nan 8.290 nan 0.000 0.478 34 T N -0.797 113.928 114.554 0.284 0.000 2.916 34 T HA 0.495 4.848 4.350 0.006 0.000 0.292 34 T C 0.231 175.250 174.700 0.532 0.000 1.055 34 T CA -0.756 61.566 62.100 0.370 0.000 1.009 34 T CB 1.498 70.508 68.868 0.237 0.000 1.118 34 T HN 0.392 nan 8.240 nan 0.000 0.497 35 K N 1.805 122.451 120.400 0.409 0.000 2.498 35 K HA 0.246 4.569 4.320 0.006 0.000 0.207 35 K C -0.443 176.365 176.600 0.346 0.000 1.033 35 K CA -0.304 56.185 56.287 0.337 0.000 1.138 35 K CB 0.271 32.817 32.500 0.077 0.000 0.860 35 K HN 0.439 nan 8.250 nan 0.000 0.490 36 D N 1.506 122.085 120.400 0.299 0.000 2.590 36 D HA 0.071 4.715 4.640 0.006 0.000 0.280 36 D C 1.031 177.357 176.300 0.043 0.000 1.197 36 D CA -0.528 53.565 54.000 0.156 0.000 0.967 36 D CB 0.401 41.267 40.800 0.110 0.000 0.987 36 D HN 0.027 nan 8.370 nan 0.000 0.508 37 R N 1.136 121.628 120.500 -0.013 0.000 2.228 37 R HA -0.203 4.140 4.340 0.006 0.000 0.259 37 R C 0.774 176.911 176.300 -0.272 0.000 1.183 37 R CA 1.804 57.644 56.100 -0.433 0.000 1.002 37 R CB -0.234 29.923 30.300 -0.238 0.000 0.879 37 R HN 0.358 nan 8.270 nan 0.000 0.467 38 S N 0.075 115.706 115.700 -0.115 0.000 2.767 38 S HA 0.031 4.504 4.470 0.006 0.000 0.253 38 S C -0.427 174.127 174.600 -0.076 0.000 1.082 38 S CA -0.302 57.844 58.200 -0.090 0.000 1.148 38 S CB -0.221 62.952 63.200 -0.045 0.000 0.808 38 S HN 0.447 nan 8.310 nan 0.000 0.466 39 D N -0.889 119.458 120.400 -0.089 0.000 2.248 39 D HA 0.530 5.174 4.640 0.006 0.000 0.246 39 D C 1.321 177.562 176.300 -0.099 0.000 1.027 39 D CA -0.394 53.574 54.000 -0.053 0.000 0.853 39 D CB 1.293 42.104 40.800 0.019 0.000 1.243 39 D HN 0.026 nan 8.370 nan 0.000 0.462 40 Q N 1.478 121.182 119.800 -0.161 0.000 2.133 40 Q HA -0.230 4.114 4.340 0.006 0.000 0.208 40 Q C 1.611 177.398 176.000 -0.356 0.000 0.991 40 Q CA 2.077 57.694 55.803 -0.310 0.000 0.867 40 Q CB -1.249 27.190 28.738 -0.498 0.000 0.911 40 Q HN 0.774 nan 8.270 nan 0.000 0.417 41 H N -0.516 118.538 119.070 -0.027 0.000 2.548 41 H HA 0.170 4.731 4.556 0.008 0.000 0.265 41 H C 2.097 177.413 175.328 -0.021 0.000 0.969 41 H CA 0.931 56.964 56.048 -0.024 0.000 1.155 41 H CB 0.084 29.838 29.762 -0.013 0.000 1.394 41 H HN 0.797 nan 8.280 nan 0.000 0.570 42 I N -0.967 119.632 120.570 0.049 0.000 2.928 42 I HA 0.007 4.181 4.170 0.006 0.000 0.266 42 I C 0.589 176.701 176.117 -0.007 0.000 1.234 42 I CA 0.290 61.609 61.300 0.032 0.000 1.483 42 I CB -0.201 37.788 38.000 -0.017 0.000 1.097 42 I HN -0.126 nan 8.210 nan 0.000 0.455 43 Q N 2.163 121.938 119.800 -0.042 0.000 2.255 43 Q HA 0.294 4.637 4.340 0.006 0.000 0.280 43 Q C -1.139 174.846 176.000 -0.025 0.000 1.068 43 Q CA -0.003 55.775 55.803 -0.043 0.000 0.911 43 Q CB 1.042 29.742 28.738 -0.062 0.000 1.157 43 Q HN 0.282 nan 8.270 nan 0.000 0.380 44 L N 2.380 123.595 121.223 -0.012 0.000 2.362 44 L HA 0.457 4.801 4.340 0.006 0.000 0.271 44 L C -0.394 176.469 176.870 -0.012 0.000 1.002 44 L CA 0.037 54.867 54.840 -0.017 0.000 0.818 44 L CB 1.828 43.876 42.059 -0.018 0.000 1.298 44 L HN 0.625 nan 8.230 nan 0.000 0.420 45 Q N 3.885 123.675 119.800 -0.016 0.000 2.339 45 Q HA 0.699 5.042 4.340 0.006 0.000 0.268 45 Q C -1.510 174.510 176.000 0.033 0.000 1.027 45 Q CA -0.680 55.125 55.803 0.003 0.000 0.759 45 Q CB 1.182 29.913 28.738 -0.013 0.000 1.244 45 Q HN 0.534 nan 8.270 nan 0.000 0.464 46 L N 0.595 121.851 121.223 0.055 0.000 2.287 46 L HA 0.979 5.323 4.340 0.006 0.000 0.287 46 L C 0.201 177.152 176.870 0.134 0.000 1.022 46 L CA -1.407 53.495 54.840 0.104 0.000 0.814 46 L CB 1.373 43.475 42.059 0.071 0.000 1.217 46 L HN 0.593 nan 8.230 nan 0.000 0.420 47 A N 2.198 125.129 122.820 0.186 0.000 2.330 47 A HA 0.907 5.231 4.320 0.006 0.000 0.327 47 A C 0.063 177.770 177.584 0.205 0.000 1.155 47 A CA -0.393 51.742 52.037 0.163 0.000 0.803 47 A CB 1.208 20.286 19.000 0.131 0.000 1.208 47 A HN 0.985 nan 8.150 nan 0.000 0.477 48 A N 1.458 124.369 122.820 0.151 0.000 2.347 48 A HA 0.445 4.769 4.320 0.006 0.000 0.287 48 A C 0.617 178.289 177.584 0.146 0.000 1.199 48 A CA -0.204 51.920 52.037 0.145 0.000 0.851 48 A CB 0.055 19.116 19.000 0.102 0.000 1.118 48 A HN 0.829 nan 8.150 nan 0.000 0.525 49 E N 1.195 121.505 120.200 0.184 0.000 2.479 49 E HA 0.262 4.616 4.350 0.006 0.000 0.193 49 E C 0.812 177.468 176.600 0.094 0.000 1.049 49 E CA 0.973 57.480 56.400 0.178 0.000 0.870 49 E CB 0.353 30.250 29.700 0.327 0.000 0.944 49 E HN 0.944 nan 8.360 nan 0.000 0.492 50 S N -0.882 114.856 115.700 0.064 0.000 2.694 50 S HA 0.503 4.977 4.470 0.006 0.000 0.273 50 S C -0.205 174.410 174.600 0.025 0.000 1.180 50 S CA -0.100 58.120 58.200 0.033 0.000 0.864 50 S CB 0.034 63.240 63.200 0.011 0.000 1.198 50 S HN 0.055 nan 8.310 nan 0.000 0.499 51 I N 1.209 121.786 120.570 0.011 0.000 2.455 51 I HA 0.556 4.730 4.170 0.006 0.000 0.303 51 I C 1.574 177.692 176.117 0.002 0.000 1.180 51 I CA 0.728 62.032 61.300 0.007 0.000 1.469 51 I CB -1.097 36.902 38.000 -0.000 0.000 1.480 51 I HN 2.427 nan 8.210 nan 0.000 0.669 52 G N 3.293 112.100 108.800 0.012 0.000 2.204 52 G HA2 -0.145 3.818 3.960 0.006 0.000 0.244 52 G HA3 -0.145 3.818 3.960 0.006 0.000 0.244 52 G C -0.172 174.734 174.900 0.010 0.000 1.062 52 G CA 0.267 45.371 45.100 0.007 0.000 0.798 52 G HN 1.153 nan 8.290 nan 0.000 0.496 53 E N -0.502 119.714 120.200 0.026 0.000 2.244 53 E HA 0.562 4.916 4.350 0.006 0.000 0.260 53 E C 0.313 176.947 176.600 0.056 0.000 0.884 53 E CA -0.651 55.758 56.400 0.014 0.000 0.777 53 E CB 2.421 32.109 29.700 -0.020 0.000 1.197 53 E HN 0.739 nan 8.360 nan 0.000 0.416 54 V N 1.006 120.973 119.914 0.087 0.000 3.096 54 V HA 0.632 4.756 4.120 0.006 0.000 0.319 54 V C -1.089 175.059 176.094 0.089 0.000 1.103 54 V CA -0.609 61.785 62.300 0.158 0.000 1.016 54 V CB 1.351 33.343 31.823 0.283 0.000 1.090 54 V HN 0.630 nan 8.190 nan 0.000 0.449 55 Y N 1.530 121.926 120.300 0.160 0.000 2.317 55 Y HA 0.679 5.231 4.550 0.005 0.000 0.325 55 Y C -0.402 175.601 175.900 0.172 0.000 1.066 55 Y CA -0.507 57.702 58.100 0.182 0.000 1.203 55 Y CB 1.646 40.215 38.460 0.181 0.000 1.127 55 Y HN 0.630 nan 8.280 nan 0.000 0.451 56 I N 5.078 125.806 120.570 0.263 0.000 2.385 56 I HA 0.429 4.603 4.170 0.006 0.000 0.294 56 I C -0.371 175.838 176.117 0.153 0.000 0.988 56 I CA -0.338 61.023 61.300 0.101 0.000 1.265 56 I CB 1.232 39.156 38.000 -0.127 0.000 1.388 56 I HN 0.421 nan 8.210 nan 0.000 0.480 57 K N 4.327 124.754 120.400 0.044 0.000 2.527 57 K HA 0.452 4.776 4.320 0.006 0.000 0.260 57 K C -1.024 175.504 176.600 -0.120 0.000 0.937 57 K CA -0.624 55.614 56.287 -0.082 0.000 0.826 57 K CB 1.972 34.331 32.500 -0.235 0.000 1.359 57 K HN 0.506 nan 8.250 nan 0.000 0.434 58 S N 1.415 117.026 115.700 -0.149 0.000 2.533 58 S HA 0.050 4.523 4.470 0.006 0.000 0.282 58 S C 0.616 175.156 174.600 -0.100 0.000 1.304 58 S CA 0.068 58.215 58.200 -0.089 0.000 1.063 58 S CB 0.653 63.824 63.200 -0.049 0.000 0.881 58 S HN 0.633 nan 8.310 nan 0.000 0.493 59 T N 4.461 118.975 114.554 -0.067 0.000 2.942 59 T HA 0.012 4.366 4.350 0.006 0.000 0.265 59 T C 1.611 176.272 174.700 -0.066 0.000 1.062 59 T CA 0.813 62.872 62.100 -0.069 0.000 1.139 59 T CB -0.063 68.772 68.868 -0.056 0.000 0.883 59 T HN 0.660 nan 8.240 nan 0.000 0.468 60 E N 0.721 120.888 120.200 -0.055 0.000 2.035 60 E HA -0.061 4.292 4.350 0.006 0.000 0.191 60 E C 2.721 179.311 176.600 -0.018 0.000 0.966 60 E CA 1.522 57.892 56.400 -0.050 0.000 0.823 60 E CB -0.211 29.436 29.700 -0.089 0.000 0.791 60 E HN 0.543 nan 8.360 nan 0.000 0.459 61 T N -2.385 112.186 114.554 0.028 0.000 2.867 61 T HA -0.014 4.340 4.350 0.006 0.000 0.268 61 T C 1.598 176.272 174.700 -0.044 0.000 1.057 61 T CA 1.656 63.766 62.100 0.017 0.000 1.136 61 T CB -0.026 68.865 68.868 0.038 0.000 0.874 61 T HN 0.402 nan 8.240 nan 0.000 0.466 62 G N 1.208 109.948 108.800 -0.100 0.000 2.232 62 G HA2 -0.243 3.721 3.960 0.006 0.000 0.226 62 G HA3 -0.243 3.721 3.960 0.006 0.000 0.226 62 G C 0.108 174.818 174.900 -0.317 0.000 0.996 62 G CA 0.115 45.107 45.100 -0.181 0.000 0.626 62 G HN 0.985 nan 8.290 nan 0.000 0.509 63 Q N -0.280 119.393 119.800 -0.212 0.000 2.407 63 Q HA 0.707 5.051 4.340 0.006 0.000 0.214 63 Q C -0.337 175.485 176.000 -0.298 0.000 1.043 63 Q CA -0.361 55.332 55.803 -0.185 0.000 0.983 63 Q CB 0.711 29.435 28.738 -0.024 0.000 1.211 63 Q HN 0.277 nan 8.270 nan 0.000 0.564 64 F N -0.463 119.492 119.950 0.008 0.000 2.523 64 F HA 0.381 4.912 4.527 0.007 0.000 0.329 64 F C -0.154 175.609 175.800 -0.061 0.000 1.061 64 F CA -1.171 56.837 58.000 0.014 0.000 0.967 64 F CB 1.343 40.391 39.000 0.080 0.000 1.218 64 F HN 0.389 nan 8.300 nan 0.000 0.480 65 L N 2.711 124.046 121.223 0.187 0.000 2.325 65 L HA 0.586 4.930 4.340 0.006 0.000 0.284 65 L C -0.382 176.524 176.870 0.059 0.000 1.089 65 L CA -0.090 54.747 54.840 -0.005 0.000 0.836 65 L CB -0.176 41.800 42.059 -0.139 0.000 1.184 65 L HN 0.788 nan 8.230 nan 0.000 0.444 66 A N 6.427 129.114 122.820 -0.222 0.000 2.386 66 A HA 0.733 5.057 4.320 0.006 0.000 0.308 66 A C -0.876 176.690 177.584 -0.030 0.000 1.128 66 A CA -0.726 51.207 52.037 -0.173 0.000 0.789 66 A CB 1.936 20.577 19.000 -0.599 0.000 1.325 66 A HN 0.733 nan 8.150 nan 0.000 0.437 67 M N 2.643 122.447 119.600 0.340 0.000 2.093 67 M HA 0.312 4.795 4.480 0.006 0.000 0.297 67 M C -1.026 175.583 176.300 0.515 0.000 0.938 67 M CA -0.744 54.831 55.300 0.458 0.000 0.920 67 M CB 0.895 33.810 32.600 0.525 0.000 1.517 67 M HN 0.958 nan 8.290 nan 0.000 0.427 68 D N 2.773 123.487 120.400 0.522 0.000 2.349 68 D HA -0.044 4.600 4.640 0.006 0.000 0.239 68 D C 0.941 177.297 176.300 0.093 0.000 1.315 68 D CA 0.207 54.360 54.000 0.255 0.000 0.937 68 D CB 0.156 40.942 40.800 -0.024 0.000 1.133 68 D HN 0.655 nan 8.370 nan 0.000 0.489 69 T N -3.952 110.644 114.554 0.070 0.000 3.439 69 T HA 0.031 4.384 4.350 0.006 0.000 0.251 69 T C 0.130 174.877 174.700 0.078 0.000 1.108 69 T CA -0.015 62.115 62.100 0.049 0.000 0.982 69 T CB -0.337 68.603 68.868 0.120 0.000 1.024 69 T HN 0.267 nan 8.240 nan 0.000 0.573 70 D N 0.413 120.783 120.400 -0.050 0.000 2.469 70 D HA 0.268 4.912 4.640 0.006 0.000 0.213 70 D C 1.454 177.513 176.300 -0.402 0.000 1.135 70 D CA 0.557 54.478 54.000 -0.131 0.000 0.834 70 D CB 0.509 41.259 40.800 -0.084 0.000 1.009 70 D HN 0.555 nan 8.370 nan 0.000 0.507 71 G N 1.729 110.211 108.800 -0.531 0.000 2.165 71 G HA2 -0.243 3.721 3.960 0.006 0.000 0.226 71 G HA3 -0.243 3.721 3.960 0.006 0.000 0.226 71 G C -0.097 174.662 174.900 -0.235 0.000 1.035 71 G CA 0.239 44.931 45.100 -0.680 0.000 0.744 71 G HN 0.322 nan 8.290 nan 0.000 0.501 72 L N 1.143 122.332 121.223 -0.056 0.000 2.305 72 L HA 0.795 5.139 4.340 0.006 0.000 0.284 72 L C 0.441 177.422 176.870 0.185 0.000 1.013 72 L CA -1.253 53.606 54.840 0.032 0.000 0.819 72 L CB 0.839 42.910 42.059 0.021 0.000 1.227 72 L HN 0.182 nan 8.230 nan 0.000 0.417 73 L N 4.978 126.284 121.223 0.138 0.000 2.319 73 L HA 0.466 4.810 4.340 0.006 0.000 0.280 73 L C -0.517 176.447 176.870 0.155 0.000 1.099 73 L CA -0.545 54.378 54.840 0.139 0.000 0.828 73 L CB -0.114 41.958 42.059 0.021 0.000 1.150 73 L HN 0.671 nan 8.230 nan 0.000 0.442 74 Y N 0.659 120.998 120.300 0.065 0.000 2.665 74 Y HA 0.888 5.438 4.550 0.000 0.000 0.336 74 Y C -0.001 175.944 175.900 0.076 0.000 1.085 74 Y CA -1.692 56.440 58.100 0.053 0.000 1.096 74 Y CB 1.181 39.672 38.460 0.052 0.000 1.301 74 Y HN 0.535 nan 8.280 nan 0.000 0.493 75 G N 0.807 109.603 108.800 -0.005 0.000 2.319 75 G HA2 0.458 4.421 3.960 0.006 0.000 0.308 75 G HA3 0.458 4.421 3.960 0.006 0.000 0.308 75 G C -1.218 173.719 174.900 0.062 0.000 1.117 75 G CA -0.595 44.490 45.100 -0.025 0.000 0.903 75 G HN 0.663 nan 8.290 nan 0.000 0.436 76 S N 0.796 116.521 115.700 0.043 0.000 2.501 76 S HA 0.284 4.758 4.470 0.006 0.000 0.301 76 S C 1.250 176.008 174.600 0.262 0.000 1.096 76 S CA -0.752 57.565 58.200 0.195 0.000 1.063 76 S CB 1.387 64.682 63.200 0.159 0.000 1.042 76 S HN 0.644 nan 8.310 nan 0.000 0.494 77 Q N 2.331 122.267 119.800 0.226 0.000 2.187 77 Q HA 0.037 4.381 4.340 0.006 0.000 0.199 77 Q C 0.272 176.446 176.000 0.291 0.000 0.957 77 Q CA 0.797 56.718 55.803 0.196 0.000 0.857 77 Q CB -0.692 28.126 28.738 0.132 0.000 0.929 77 Q HN 0.506 nan 8.270 nan 0.000 0.453 78 T N 4.721 119.436 114.554 0.268 0.000 2.743 78 T HA 0.303 4.657 4.350 0.006 0.000 0.292 78 T C -2.655 172.111 174.700 0.110 0.000 0.972 78 T CA -1.852 60.376 62.100 0.213 0.000 0.967 78 T CB 1.500 70.446 68.868 0.130 0.000 0.926 78 T HN 0.047 nan 8.240 nan 0.000 0.459 79 P HA 0.032 nan 4.420 nan 0.000 0.260 79 P C -0.730 176.467 177.300 -0.170 0.000 1.185 79 P CA 0.115 62.846 63.100 -0.616 0.000 0.763 79 P CB 0.128 31.370 31.700 -0.764 0.000 0.776 80 N N 0.279 118.911 118.700 -0.113 0.000 2.416 80 N HA 0.271 5.014 4.740 0.006 0.000 0.276 80 N C 1.040 176.516 175.510 -0.057 0.000 1.261 80 N CA -0.626 52.403 53.050 -0.034 0.000 0.790 80 N CB 0.870 39.375 38.487 0.030 0.000 1.554 80 N HN 0.165 nan 8.380 nan 0.000 0.481 81 E N 0.811 120.981 120.200 -0.051 0.000 2.332 81 E HA -0.278 4.076 4.350 0.006 0.000 0.223 81 E C 0.812 177.330 176.600 -0.137 0.000 1.095 81 E CA 2.165 58.510 56.400 -0.092 0.000 0.897 81 E CB -1.062 28.597 29.700 -0.067 0.000 0.763 81 E HN 0.793 nan 8.360 nan 0.000 0.464 82 E N -1.476 118.689 120.200 -0.058 0.000 2.296 82 E HA 0.226 4.580 4.350 0.006 0.000 0.196 82 E C 0.348 176.890 176.600 -0.096 0.000 1.143 82 E CA 0.079 56.457 56.400 -0.038 0.000 1.145 82 E CB -0.335 29.472 29.700 0.179 0.000 1.215 82 E HN 0.642 nan 8.360 nan 0.000 0.447 83 C N 0.455 119.624 119.300 -0.218 0.000 3.491 83 C HA 0.233 4.697 4.460 0.006 0.000 0.298 83 C C 0.236 174.969 174.990 -0.429 0.000 1.424 83 C CA -0.438 58.458 59.018 -0.202 0.000 1.772 83 C CB 0.105 27.712 27.740 -0.221 0.000 2.447 83 C HN 0.342 nan 8.230 nan 0.000 0.670 84 L N 1.612 122.484 121.223 -0.585 0.000 2.301 84 L HA 0.497 4.841 4.340 0.006 0.000 0.278 84 L C -0.730 175.775 176.870 -0.608 0.000 1.022 84 L CA 0.195 54.693 54.840 -0.571 0.000 0.854 84 L CB -0.219 41.547 42.059 -0.488 0.000 1.226 84 L HN 0.118 nan 8.230 nan 0.000 0.429 85 F N 3.371 123.257 119.950 -0.108 0.000 2.397 85 F HA 0.521 5.051 4.527 0.005 0.000 0.331 85 F C 0.447 176.269 175.800 0.037 0.000 1.090 85 F CA -0.540 57.471 58.000 0.018 0.000 1.065 85 F CB 1.491 40.562 39.000 0.119 0.000 1.184 85 F HN 0.225 nan 8.300 nan 0.000 0.499 86 L N 1.436 122.731 121.223 0.121 0.000 2.295 86 L HA 0.493 4.836 4.340 0.006 0.000 0.285 86 L C -0.211 176.679 176.870 0.034 0.000 1.035 86 L CA -0.835 54.040 54.840 0.058 0.000 0.806 86 L CB 1.239 43.284 42.059 -0.023 0.000 1.214 86 L HN 0.541 nan 8.230 nan 0.000 0.426 87 E N 1.911 122.107 120.200 -0.005 0.000 2.383 87 E HA 0.642 4.996 4.350 0.006 0.000 0.264 87 E C -0.269 176.229 176.600 -0.169 0.000 1.050 87 E CA -0.236 56.049 56.400 -0.191 0.000 0.896 87 E CB 0.756 30.418 29.700 -0.063 0.000 0.982 87 E HN 0.663 nan 8.360 nan 0.000 0.424 88 R N 4.290 124.648 120.500 -0.237 0.000 2.867 88 R HA 0.220 4.564 4.340 0.006 0.000 0.288 88 R C -1.015 175.198 176.300 -0.144 0.000 1.360 88 R CA -0.553 55.459 56.100 -0.148 0.000 1.042 88 R CB -0.243 29.985 30.300 -0.119 0.000 1.287 88 R HN 0.715 nan 8.270 nan 0.000 0.404 89 L N 1.387 122.537 121.223 -0.122 0.000 2.506 89 L HA 0.276 4.620 4.340 0.006 0.000 0.281 89 L C 0.195 176.980 176.870 -0.141 0.000 1.228 89 L CA 0.152 54.916 54.840 -0.128 0.000 0.850 89 L CB 1.058 43.028 42.059 -0.148 0.000 1.110 89 L HN 0.800 nan 8.230 nan 0.000 0.496 90 E N 1.518 121.639 120.200 -0.132 0.000 2.285 90 E HA 0.310 4.664 4.350 0.006 0.000 0.254 90 E C 0.755 177.279 176.600 -0.127 0.000 1.011 90 E CA 0.445 56.791 56.400 -0.089 0.000 0.873 90 E CB 1.269 30.989 29.700 0.034 0.000 1.229 90 E HN 0.560 nan 8.360 nan 0.000 0.422 91 E N 0.226 120.410 120.200 -0.027 0.000 2.106 91 E HA -0.199 4.155 4.350 0.006 0.000 0.192 91 E C 1.054 177.717 176.600 0.105 0.000 0.984 91 E CA 1.866 58.277 56.400 0.017 0.000 0.806 91 E CB -1.072 28.661 29.700 0.055 0.000 0.750 91 E HN 0.559 nan 8.360 nan 0.000 0.458 92 N N -1.763 117.027 118.700 0.150 0.000 2.322 92 N HA -0.014 4.729 4.740 0.006 0.000 0.194 92 N C 0.116 175.848 175.510 0.370 0.000 1.126 92 N CA 0.362 53.569 53.050 0.263 0.000 0.845 92 N CB 0.098 38.737 38.487 0.253 0.000 0.976 92 N HN 0.487 nan 8.380 nan 0.000 0.475 93 H N -1.952 117.208 119.070 0.150 0.000 2.931 93 H HA -0.197 4.363 4.556 0.006 0.000 0.290 93 H C -1.123 174.263 175.328 0.097 0.000 1.264 93 H CA 0.631 56.737 56.048 0.098 0.000 1.140 93 H CB -1.824 27.960 29.762 0.037 0.000 1.343 93 H HN 0.413 nan 8.280 nan 0.000 0.403 94 Y N 0.390 120.742 120.300 0.086 0.000 2.528 94 Y HA 0.293 4.847 4.550 0.006 0.000 0.335 94 Y C 1.206 177.154 175.900 0.079 0.000 1.093 94 Y CA -0.407 57.767 58.100 0.123 0.000 1.134 94 Y CB 1.217 39.751 38.460 0.123 0.000 1.253 94 Y HN 0.126 nan 8.280 nan 0.000 0.478 95 N N -0.769 118.109 118.700 0.297 0.000 2.531 95 N HA 0.598 5.342 4.740 0.006 0.000 0.301 95 N C -1.416 174.151 175.510 0.095 0.000 1.310 95 N CA -0.508 52.587 53.050 0.076 0.000 0.949 95 N CB 0.769 39.196 38.487 -0.099 0.000 1.111 95 N HN 0.428 nan 8.380 nan 0.000 0.565 96 T N 0.653 115.120 114.554 -0.145 0.000 4.328 96 T HA 0.167 4.521 4.350 0.006 0.000 0.356 96 T C -1.821 172.832 174.700 -0.078 0.000 0.889 96 T CA -0.549 61.607 62.100 0.092 0.000 0.998 96 T CB -0.149 68.814 68.868 0.158 0.000 1.122 96 T HN 0.251 nan 8.240 nan 0.000 0.467 97 Y N 3.121 123.587 120.300 0.278 0.000 2.320 97 Y HA 0.638 5.193 4.550 0.009 0.000 0.334 97 Y C 0.828 176.946 175.900 0.364 0.000 1.055 97 Y CA -1.204 57.044 58.100 0.246 0.000 1.143 97 Y CB 0.701 39.208 38.460 0.078 0.000 1.193 97 Y HN 0.467 nan 8.280 nan 0.000 0.477 98 I N 1.487 122.262 120.570 0.342 0.000 2.525 98 I HA 0.274 4.447 4.170 0.006 0.000 0.301 98 I C 0.306 176.541 176.117 0.196 0.000 0.992 98 I CA -1.000 60.410 61.300 0.185 0.000 1.162 98 I CB 1.840 39.801 38.000 -0.063 0.000 1.332 98 I HN 0.490 nan 8.210 nan 0.000 0.458 99 S N 3.675 119.449 115.700 0.124 0.000 2.549 99 S HA 0.045 4.518 4.470 0.006 0.000 0.279 99 S C 1.037 175.462 174.600 -0.293 0.000 1.321 99 S CA -0.353 57.715 58.200 -0.221 0.000 1.054 99 S CB 0.617 63.956 63.200 0.231 0.000 0.899 99 S HN 0.821 nan 8.310 nan 0.000 0.497 100 K N 4.350 124.478 120.400 -0.453 0.000 2.211 100 K HA 0.096 4.420 4.320 0.006 0.000 0.201 100 K C 1.800 178.174 176.600 -0.376 0.000 1.052 100 K CA 0.542 56.628 56.287 -0.335 0.000 0.973 100 K CB -0.239 32.075 32.500 -0.309 0.000 0.766 100 K HN 0.595 nan 8.250 nan 0.000 0.466 101 K N 0.348 120.426 120.400 -0.538 0.000 2.097 101 K HA -0.104 4.220 4.320 0.006 0.000 0.206 101 K C 0.258 176.371 176.600 -0.811 0.000 1.049 101 K CA 1.037 56.902 56.287 -0.704 0.000 0.933 101 K CB 0.067 32.015 32.500 -0.920 0.000 0.717 101 K HN 0.401 nan 8.250 nan 0.000 0.442 102 H N -1.032 117.906 119.070 -0.221 0.000 2.476 102 H HA 0.264 4.823 4.556 0.006 0.000 0.256 102 H C 0.653 175.755 175.328 -0.377 0.000 1.321 102 H CA 0.084 55.889 56.048 -0.403 0.000 1.056 102 H CB 0.729 30.166 29.762 -0.542 0.000 1.643 102 H HN 0.166 nan 8.280 nan 0.000 0.541 103 A N 1.353 124.003 122.820 -0.284 0.000 1.854 103 A HA -0.165 4.159 4.320 0.006 0.000 0.214 103 A C 2.086 179.467 177.584 -0.339 0.000 1.192 103 A CA 1.183 53.084 52.037 -0.226 0.000 0.611 103 A CB -0.046 18.849 19.000 -0.174 0.000 0.832 103 A HN 0.435 nan 8.150 nan 0.000 0.442 104 E N 1.105 121.101 120.200 -0.340 0.000 2.196 104 E HA -0.315 4.039 4.350 0.006 0.000 0.222 104 E C 1.713 177.983 176.600 -0.550 0.000 1.072 104 E CA 2.268 58.439 56.400 -0.382 0.000 0.902 104 E CB -0.482 29.041 29.700 -0.295 0.000 0.780 104 E HN 0.719 nan 8.360 nan 0.000 0.467 105 K N -0.862 119.221 120.400 -0.528 0.000 2.228 105 K HA 0.012 4.336 4.320 0.006 0.000 0.202 105 K C -0.057 176.387 176.600 -0.260 0.000 1.051 105 K CA 0.962 56.958 56.287 -0.484 0.000 0.960 105 K CB -0.112 31.867 32.500 -0.868 0.000 0.743 105 K HN 0.357 nan 8.250 nan 0.000 0.458 106 H N -1.732 117.264 119.070 -0.122 0.000 3.004 106 H HA -0.097 4.462 4.556 0.006 0.000 0.311 106 H C -1.208 174.179 175.328 0.098 0.000 1.311 106 H CA -0.396 55.592 56.048 -0.101 0.000 1.182 106 H CB -1.609 28.170 29.762 0.029 0.000 1.400 106 H HN 0.211 nan 8.280 nan 0.000 0.432 107 W N 1.653 122.958 121.300 0.008 0.000 2.358 107 W HA 0.348 5.012 4.660 0.007 0.000 0.307 107 W C -0.114 176.501 176.519 0.160 0.000 1.203 107 W CA -0.243 57.189 57.345 0.146 0.000 1.279 107 W CB -0.410 29.145 29.460 0.158 0.000 1.264 107 W HN 0.079 nan 8.180 nan 0.000 0.474 108 F N 1.081 121.266 119.950 0.392 0.000 2.525 108 F HA 0.545 5.075 4.527 0.005 0.000 0.346 108 F C 0.268 176.232 175.800 0.273 0.000 1.072 108 F CA -2.204 56.005 58.000 0.348 0.000 1.033 108 F CB -0.452 38.723 39.000 0.291 0.000 1.324 108 F HN -0.311 nan 8.300 nan 0.000 0.491 109 V N 0.983 121.184 119.914 0.478 0.000 2.427 109 V HA 0.623 4.747 4.120 0.006 0.000 0.268 109 V C 0.338 176.632 176.094 0.334 0.000 1.046 109 V CA -0.124 62.294 62.300 0.197 0.000 0.970 109 V CB 0.065 31.819 31.823 -0.116 0.000 1.001 109 V HN 0.899 nan 8.190 nan 0.000 0.476 110 G N 4.482 113.439 108.800 0.262 0.000 2.733 110 G HA2 0.664 4.628 3.960 0.006 0.000 0.297 110 G HA3 0.664 4.628 3.960 0.006 0.000 0.297 110 G C -1.548 173.445 174.900 0.154 0.000 1.422 110 G CA -0.723 44.538 45.100 0.268 0.000 0.942 110 G HN 0.550 nan 8.290 nan 0.000 0.510 111 L N 1.052 122.313 121.223 0.063 0.000 2.334 111 L HA 0.522 4.866 4.340 0.006 0.000 0.273 111 L C 0.428 177.249 176.870 -0.082 0.000 1.013 111 L CA -1.004 53.820 54.840 -0.026 0.000 0.816 111 L CB 2.211 44.240 42.059 -0.050 0.000 1.278 111 L HN 0.475 nan 8.230 nan 0.000 0.431 112 K N 0.763 121.110 120.400 -0.089 0.000 2.179 112 K HA 0.368 4.691 4.320 0.006 0.000 0.238 112 K C 0.767 177.362 176.600 -0.008 0.000 1.033 112 K CA -0.428 55.821 56.287 -0.063 0.000 0.926 112 K CB 0.302 32.768 32.500 -0.057 0.000 1.151 112 K HN 0.519 nan 8.250 nan 0.000 0.492 113 K N 1.062 121.476 120.400 0.023 0.000 2.525 113 K HA -0.057 4.267 4.320 0.006 0.000 0.192 113 K C 0.955 177.661 176.600 0.176 0.000 1.029 113 K CA 1.363 57.715 56.287 0.107 0.000 1.029 113 K CB -0.976 31.537 32.500 0.022 0.000 0.814 113 K HN 0.710 nan 8.250 nan 0.000 0.503 114 N N -2.104 116.641 118.700 0.075 0.000 2.220 114 N HA 0.195 4.939 4.740 0.006 0.000 0.195 114 N C 1.295 176.763 175.510 -0.070 0.000 1.123 114 N CA 0.986 54.068 53.050 0.054 0.000 0.874 114 N CB 0.803 39.294 38.487 0.007 0.000 0.995 114 N HN 0.456 nan 8.380 nan 0.000 0.498 115 G N 0.413 109.021 108.800 -0.321 0.000 2.376 115 G HA2 -0.270 3.694 3.960 0.006 0.000 0.208 115 G HA3 -0.270 3.694 3.960 0.006 0.000 0.208 115 G C 0.017 174.702 174.900 -0.359 0.000 1.032 115 G CA -0.158 44.529 45.100 -0.688 0.000 0.641 115 G HN 0.436 nan 8.290 nan 0.000 0.503 116 R N 2.408 122.793 120.500 -0.192 0.000 2.486 116 R HA 0.271 4.615 4.340 0.006 0.000 0.304 116 R C 1.488 177.725 176.300 -0.105 0.000 0.913 116 R CA 0.902 56.932 56.100 -0.117 0.000 1.124 116 R CB 0.085 30.340 30.300 -0.075 0.000 0.891 116 R HN 0.806 nan 8.270 nan 0.000 0.410 117 S N 3.561 119.216 115.700 -0.075 0.000 2.580 117 S HA 0.023 4.497 4.470 0.006 0.000 0.261 117 S C 0.208 174.791 174.600 -0.027 0.000 1.366 117 S CA 0.026 58.203 58.200 -0.037 0.000 0.996 117 S CB 1.034 64.225 63.200 -0.016 0.000 0.902 117 S HN 0.611 nan 8.310 nan 0.000 0.566 118 K N 0.025 120.423 120.400 -0.004 0.000 2.211 118 K HA 0.531 4.854 4.320 0.006 0.000 0.237 118 K C -0.834 175.749 176.600 -0.029 0.000 1.002 118 K CA -0.811 55.467 56.287 -0.016 0.000 0.885 118 K CB 0.891 33.387 32.500 -0.007 0.000 1.136 118 K HN 0.626 nan 8.250 nan 0.000 0.448 119 L N 1.734 122.919 121.223 -0.063 0.000 2.276 119 L HA 0.170 4.514 4.340 0.006 0.000 0.286 119 L C 1.579 178.320 176.870 -0.215 0.000 1.061 119 L CA -0.141 54.615 54.840 -0.141 0.000 0.807 119 L CB 1.406 43.377 42.059 -0.147 0.000 1.177 119 L HN 1.003 nan 8.230 nan 0.000 0.429 120 G N 4.015 112.589 108.800 -0.377 0.000 2.545 120 G HA2 -0.198 3.766 3.960 0.006 0.000 0.222 120 G HA3 -0.198 3.766 3.960 0.006 0.000 0.222 120 G C -1.226 173.241 174.900 -0.722 0.000 1.126 120 G CA 0.573 45.342 45.100 -0.552 0.000 0.754 120 G HN 0.520 nan 8.290 nan 0.000 0.583 121 P HA 0.249 nan 4.420 nan 0.000 0.253 121 P C 0.564 177.870 177.300 0.011 0.000 1.508 121 P CA 0.365 63.336 63.100 -0.216 0.000 0.883 121 P CB 0.330 31.969 31.700 -0.101 0.000 1.519 122 R N -1.318 119.196 120.500 0.024 0.000 2.527 122 R HA 0.117 4.461 4.340 0.006 0.000 0.402 122 R C -0.239 176.164 176.300 0.172 0.000 0.933 122 R CA 0.240 56.409 56.100 0.114 0.000 1.171 122 R CB 0.256 30.580 30.300 0.041 0.000 1.612 122 R HN 0.000 nan 8.270 nan 0.000 0.546 123 T N 0.395 115.076 114.554 0.210 0.000 2.738 123 T HA 0.340 4.694 4.350 0.006 0.000 0.298 123 T C -0.335 174.554 174.700 0.314 0.000 0.962 123 T CA -0.679 61.528 62.100 0.178 0.000 0.972 123 T CB 0.560 69.658 68.868 0.383 0.000 0.928 123 T HN 0.162 nan 8.240 nan 0.000 0.474 124 H N 2.099 121.182 119.070 0.023 0.000 2.524 124 H HA 0.445 5.005 4.556 0.007 0.000 0.353 124 H C -0.661 174.575 175.328 -0.154 0.000 1.136 124 H CA -1.514 54.571 56.048 0.061 0.000 1.193 124 H CB 0.908 30.684 29.762 0.022 0.000 1.558 124 H HN 0.453 nan 8.280 nan 0.000 0.515 125 F N 2.298 122.305 119.950 0.094 0.000 2.602 125 F HA 0.280 4.810 4.527 0.006 0.000 0.385 125 F C 1.319 177.104 175.800 -0.024 0.000 1.063 125 F CA 1.777 59.752 58.000 -0.041 0.000 1.233 125 F CB -0.067 38.991 39.000 0.097 0.000 1.067 125 F HN 1.018 nan 8.300 nan 0.000 0.564 126 G N 4.159 111.847 108.800 -1.853 0.000 2.255 126 G HA2 -0.165 3.799 3.960 0.006 0.000 0.196 126 G HA3 -0.165 3.799 3.960 0.006 0.000 0.196 126 G C 0.076 174.648 174.900 -0.547 0.000 0.998 126 G CA -0.235 44.224 45.100 -1.068 0.000 0.656 126 G HN 0.626 nan 8.290 nan 0.000 0.490 127 Q N 0.428 119.905 119.800 -0.538 0.000 2.373 127 Q HA 0.380 4.724 4.340 0.006 0.000 0.255 127 Q C 0.743 176.541 176.000 -0.337 0.000 0.980 127 Q CA -0.069 55.469 55.803 -0.443 0.000 0.882 127 Q CB 1.130 29.525 28.738 -0.573 0.000 1.249 127 Q HN 0.228 nan 8.270 nan 0.000 0.438 128 K N 0.741 120.973 120.400 -0.281 0.000 2.486 128 K HA -0.042 4.282 4.320 0.006 0.000 0.194 128 K C 1.556 177.976 176.600 -0.300 0.000 1.033 128 K CA 0.617 56.738 56.287 -0.276 0.000 1.004 128 K CB 0.121 32.480 32.500 -0.237 0.000 0.798 128 K HN 0.650 nan 8.250 nan 0.000 0.495 129 A N 1.279 123.931 122.820 -0.280 0.000 1.897 129 A HA -0.104 4.220 4.320 0.006 0.000 0.215 129 A C 1.758 179.207 177.584 -0.225 0.000 1.181 129 A CA 0.847 52.728 52.037 -0.261 0.000 0.620 129 A CB -0.206 18.672 19.000 -0.205 0.000 0.821 129 A HN 0.107 nan 8.150 nan 0.000 0.443 130 I N 0.203 120.657 120.570 -0.193 0.000 2.657 130 I HA -0.099 4.075 4.170 0.006 0.000 0.261 130 I C -0.067 176.118 176.117 0.114 0.000 1.212 130 I CA 0.432 61.676 61.300 -0.092 0.000 1.453 130 I CB -1.253 36.509 38.000 -0.398 0.000 1.092 130 I HN 0.066 nan 8.210 nan 0.000 0.452 131 L N 0.083 121.280 121.223 -0.044 0.000 2.264 131 L HA 0.364 4.708 4.340 0.006 0.000 0.289 131 L C -0.397 176.496 176.870 0.040 0.000 1.044 131 L CA -0.308 54.555 54.840 0.038 0.000 0.807 131 L CB 0.256 42.164 42.059 -0.253 0.000 1.192 131 L HN -0.190 nan 8.230 nan 0.000 0.425 132 F N 3.665 123.798 119.950 0.304 0.000 2.546 132 F HA 0.671 5.201 4.527 0.006 0.000 0.320 132 F C -0.279 175.796 175.800 0.458 0.000 1.076 132 F CA -0.821 57.384 58.000 0.342 0.000 0.928 132 F CB 2.170 41.356 39.000 0.311 0.000 1.189 132 F HN 0.227 nan 8.300 nan 0.000 0.465 133 L N 5.479 127.041 121.223 0.565 0.000 2.415 133 L HA 0.620 4.964 4.340 0.006 0.000 0.268 133 L C -2.677 174.354 176.870 0.269 0.000 0.984 133 L CA -2.003 53.002 54.840 0.274 0.000 0.853 133 L CB 1.277 43.268 42.059 -0.114 0.000 1.215 133 L HN 0.188 nan 8.230 nan 0.000 0.419 134 P HA 0.075 nan 4.420 nan 0.000 0.260 134 P C -1.054 176.330 177.300 0.139 0.000 1.172 134 P CA 0.649 63.864 63.100 0.192 0.000 0.760 134 P CB 0.318 32.115 31.700 0.163 0.000 0.773 135 L N 5.071 126.390 121.223 0.159 0.000 2.327 135 L HA 0.625 4.969 4.340 0.006 0.000 0.258 135 L C -2.355 174.568 176.870 0.089 0.000 1.024 135 L CA -2.745 52.162 54.840 0.113 0.000 0.825 135 L CB 2.328 44.480 42.059 0.156 0.000 1.386 135 L HN 0.111 nan 8.230 nan 0.000 0.417 136 P HA 0.000 nan 4.420 nan 0.000 0.216 136 P CA 0.000 63.117 63.100 0.028 0.000 0.800 136 P CB 0.000 31.709 31.700 0.015 0.000 0.726