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 1dps_1_I DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSD SEKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL IDHLDTMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAIVANDVR KAIGEAKDDD TADILTAASR DLDKFLWFIE DATA SEQUENCE CNIE 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.886 176.870 0.026 0.000 1.165 14 L CA 0.000 54.847 54.840 0.012 0.000 0.813 14 L CB 0.000 42.064 42.059 0.008 0.000 0.961 15 L N 2.038 123.272 121.223 0.019 0.000 2.436 15 L HA 0.312 4.652 4.340 0.000 0.000 0.265 15 L C -0.342 176.554 176.870 0.043 0.000 1.168 15 L CA -0.323 54.541 54.840 0.039 0.000 0.815 15 L CB 0.625 42.696 42.059 0.020 0.000 1.109 15 L HN 0.473 nan 8.230 nan 0.000 0.462 16 Y N 1.709 122.006 120.300 -0.004 0.000 2.411 16 Y HA 0.296 4.846 4.550 0.000 0.000 0.333 16 Y C 0.195 176.093 175.900 -0.005 0.000 1.186 16 Y CA 0.206 58.303 58.100 -0.004 0.000 1.381 16 Y CB 1.068 39.526 38.460 -0.003 0.000 1.273 16 Y HN 0.554 nan 8.280 nan 0.000 0.546 17 T N 5.467 119.346 114.554 -1.125 0.000 2.942 17 T HA 0.316 4.666 4.350 0.000 0.000 0.327 17 T C 0.249 174.410 174.700 -0.899 0.000 1.360 17 T CA -0.803 60.774 62.100 -0.871 0.000 1.055 17 T CB 1.145 69.803 68.868 -0.350 0.000 1.261 17 T HN 0.820 nan 8.240 nan 0.000 0.485 18 R N 1.554 121.737 120.500 -0.528 0.000 2.280 18 R HA 0.073 4.413 4.340 0.000 0.000 0.207 18 R C 0.971 177.184 176.300 -0.146 0.000 1.043 18 R CA 0.092 56.059 56.100 -0.223 0.000 1.006 18 R CB -0.094 30.168 30.300 -0.063 0.000 0.885 18 R HN 0.470 nan 8.270 nan 0.000 0.467 19 N N 2.603 121.204 118.700 -0.165 0.000 2.411 19 N HA -0.107 4.633 4.740 0.000 0.000 0.265 19 N C -0.227 175.230 175.510 -0.089 0.000 1.266 19 N CA 0.455 53.442 53.050 -0.105 0.000 0.889 19 N CB 0.758 39.183 38.487 -0.103 0.000 1.069 19 N HN 0.166 nan 8.380 nan 0.000 0.476 20 D N 2.760 123.128 120.400 -0.054 0.000 2.370 20 D HA 0.004 4.644 4.640 0.000 0.000 0.230 20 D C 0.141 176.424 176.300 -0.029 0.000 1.143 20 D CA -0.320 53.659 54.000 -0.035 0.000 0.834 20 D CB -0.298 40.491 40.800 -0.017 0.000 0.944 20 D HN 0.083 nan 8.370 nan 0.000 0.504 21 V N 1.812 121.704 119.914 -0.035 0.000 2.694 21 V HA 0.022 4.142 4.120 0.000 0.000 0.306 21 V C 1.237 177.317 176.094 -0.023 0.000 1.054 21 V CA -0.147 62.136 62.300 -0.028 0.000 1.161 21 V CB 0.620 32.423 31.823 -0.032 0.000 0.916 21 V HN 0.483 nan 8.190 nan 0.000 0.490 22 S N 3.079 118.769 115.700 -0.016 0.000 2.566 22 S HA -0.000 4.470 4.470 0.000 0.000 0.280 22 S C 0.824 175.418 174.600 -0.011 0.000 1.343 22 S CA -0.272 57.922 58.200 -0.010 0.000 1.036 22 S CB 0.556 63.751 63.200 -0.007 0.000 0.866 22 S HN 0.720 nan 8.310 nan 0.000 0.526 23 D N 1.705 122.102 120.400 -0.005 0.000 2.133 23 D HA -0.113 4.527 4.640 0.000 0.000 0.195 23 D C 2.085 178.382 176.300 -0.005 0.000 0.997 23 D CA 1.776 55.774 54.000 -0.003 0.000 0.840 23 D CB -0.654 40.149 40.800 0.005 0.000 0.947 23 D HN 0.631 nan 8.370 nan 0.000 0.452 24 S N -0.086 115.611 115.700 -0.005 0.000 2.368 24 S HA -0.209 4.261 4.470 0.000 0.000 0.225 24 S C 1.870 176.464 174.600 -0.009 0.000 1.030 24 S CA 1.574 59.770 58.200 -0.006 0.000 0.999 24 S CB -0.081 63.116 63.200 -0.004 0.000 0.844 24 S HN 0.252 nan 8.310 nan 0.000 0.459 25 E N 0.088 120.281 120.200 -0.012 0.000 2.158 25 E HA -0.040 4.310 4.350 0.000 0.000 0.191 25 E C 2.117 178.706 176.600 -0.018 0.000 0.982 25 E CA 0.677 57.068 56.400 -0.015 0.000 0.823 25 E CB 0.025 29.715 29.700 -0.016 0.000 0.766 25 E HN 0.479 nan 8.360 nan 0.000 0.468 26 K N 0.488 120.877 120.400 -0.019 0.000 2.002 26 K HA -0.162 4.158 4.320 0.000 0.000 0.209 26 K C 2.145 178.734 176.600 -0.019 0.000 1.048 26 K CA 1.518 57.792 56.287 -0.022 0.000 0.930 26 K CB -0.009 32.477 32.500 -0.024 0.000 0.714 26 K HN -0.029 nan 8.250 nan 0.000 0.438 27 K N 0.370 120.761 120.400 -0.014 0.000 2.026 27 K HA -0.136 4.184 4.320 0.000 0.000 0.208 27 K C 2.178 178.771 176.600 -0.013 0.000 1.048 27 K CA 1.383 57.663 56.287 -0.011 0.000 0.929 27 K CB -0.170 32.326 32.500 -0.007 0.000 0.713 27 K HN 0.147 nan 8.250 nan 0.000 0.439 28 A N 0.742 123.555 122.820 -0.013 0.000 1.902 28 A HA -0.157 4.163 4.320 0.000 0.000 0.217 28 A C 2.183 179.757 177.584 -0.018 0.000 1.181 28 A CA 2.078 54.106 52.037 -0.014 0.000 0.623 28 A CB -0.891 18.101 19.000 -0.013 0.000 0.818 28 A HN 0.282 nan 8.150 nan 0.000 0.443 29 T N -0.518 114.023 114.554 -0.021 0.000 2.812 29 T HA -0.069 4.281 4.350 0.000 0.000 0.264 29 T C 1.868 176.551 174.700 -0.029 0.000 1.042 29 T CA 1.351 63.434 62.100 -0.027 0.000 1.140 29 T CB -0.372 68.478 68.868 -0.030 0.000 0.870 29 T HN 0.142 nan 8.240 nan 0.000 0.445 30 V N 2.052 121.951 119.914 -0.025 0.000 2.343 30 V HA -0.150 3.970 4.120 0.000 0.000 0.247 30 V C 2.655 178.736 176.094 -0.021 0.000 1.051 30 V CA 1.576 63.861 62.300 -0.025 0.000 1.036 30 V CB -0.537 31.274 31.823 -0.020 0.000 0.654 30 V HN 0.416 nan 8.190 nan 0.000 0.451 31 E N -0.017 120.173 120.200 -0.017 0.000 2.106 31 E HA -0.184 4.166 4.350 0.000 0.000 0.192 31 E C 2.083 178.674 176.600 -0.015 0.000 0.984 31 E CA 1.028 57.420 56.400 -0.012 0.000 0.806 31 E CB -0.600 29.095 29.700 -0.009 0.000 0.750 31 E HN 0.579 nan 8.360 nan 0.000 0.458 32 L N 0.289 121.500 121.223 -0.019 0.000 2.017 32 L HA -0.141 4.199 4.340 0.000 0.000 0.208 32 L C 2.345 179.195 176.870 -0.033 0.000 1.073 32 L CA 1.056 55.883 54.840 -0.023 0.000 0.745 32 L CB -0.179 41.864 42.059 -0.026 0.000 0.894 32 L HN 0.089 nan 8.230 nan 0.000 0.432 33 L N 0.018 121.215 121.223 -0.043 0.000 2.046 33 L HA -0.230 4.110 4.340 0.000 0.000 0.208 33 L C 2.351 179.189 176.870 -0.053 0.000 1.077 33 L CA 1.099 55.902 54.840 -0.062 0.000 0.747 33 L CB -0.731 41.290 42.059 -0.063 0.000 0.896 33 L HN 0.369 nan 8.230 nan 0.000 0.432 34 N N -0.212 118.469 118.700 -0.032 0.000 2.244 34 N HA -0.138 4.602 4.740 0.000 0.000 0.183 34 N C 1.926 177.433 175.510 -0.004 0.000 1.016 34 N CA 0.915 53.954 53.050 -0.018 0.000 0.866 34 N CB -0.120 38.361 38.487 -0.011 0.000 0.980 34 N HN 0.254 nan 8.380 nan 0.000 0.430 35 R N 0.627 121.125 120.500 -0.002 0.000 2.081 35 R HA -0.035 4.305 4.340 0.000 0.000 0.235 35 R C 1.833 178.154 176.300 0.035 0.000 1.131 35 R CA 0.962 57.070 56.100 0.014 0.000 0.960 35 R CB -0.008 30.299 30.300 0.011 0.000 0.856 35 R HN 0.319 nan 8.270 nan 0.000 0.436 36 Q N 0.082 119.890 119.800 0.014 0.000 2.079 36 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 36 Q C 2.300 178.332 176.000 0.054 0.000 0.974 36 Q CA 1.082 56.906 55.803 0.035 0.000 0.840 36 Q CB -0.436 28.234 28.738 -0.114 0.000 0.898 36 Q HN 0.164 nan 8.270 nan 0.000 0.430 37 V N 1.302 121.202 119.914 -0.024 0.000 2.332 37 V HA -0.266 3.854 4.120 0.000 0.000 0.248 37 V C 2.358 178.498 176.094 0.076 0.000 1.055 37 V CA 1.519 63.820 62.300 0.002 0.000 1.038 37 V CB -0.591 31.219 31.823 -0.021 0.000 0.651 37 V HN 0.229 nan 8.190 nan 0.000 0.450 38 I N 0.459 121.066 120.570 0.062 0.000 2.127 38 I HA -0.344 3.826 4.170 0.000 0.000 0.241 38 I C 2.826 178.990 176.117 0.078 0.000 1.075 38 I CA 2.282 63.617 61.300 0.059 0.000 1.334 38 I CB -0.436 37.588 38.000 0.040 0.000 1.040 38 I HN 0.498 nan 8.210 nan 0.000 0.405 39 Q N -0.179 119.685 119.800 0.106 0.000 2.230 39 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 39 Q C 2.095 178.130 176.000 0.059 0.000 0.963 39 Q CA 1.419 57.265 55.803 0.072 0.000 0.866 39 Q CB -0.485 28.286 28.738 0.055 0.000 0.931 39 Q HN 0.337 nan 8.270 nan 0.000 0.452 40 F N 1.382 121.301 119.950 -0.052 0.000 2.163 40 F HA 0.011 4.538 4.527 -0.000 0.000 0.297 40 F C 2.070 177.841 175.800 -0.048 0.000 1.094 40 F CA 0.732 58.698 58.000 -0.056 0.000 1.290 40 F CB -0.100 38.884 39.000 -0.027 0.000 1.017 40 F HN 0.003 nan 8.300 nan 0.000 0.483 41 I N -0.364 120.296 120.570 0.151 0.000 2.179 41 I HA -0.290 3.880 4.170 0.000 0.000 0.242 41 I C 2.215 178.342 176.117 0.016 0.000 1.088 41 I CA 1.632 62.974 61.300 0.070 0.000 1.357 41 I CB -0.408 37.626 38.000 0.057 0.000 1.051 41 I HN 0.034 nan 8.210 nan 0.000 0.409 42 D N 0.890 121.295 120.400 0.008 0.000 2.117 42 D HA -0.200 4.440 4.640 0.000 0.000 0.197 42 D C 2.017 178.276 176.300 -0.069 0.000 0.987 42 D CA 1.140 55.130 54.000 -0.017 0.000 0.829 42 D CB -0.041 40.757 40.800 -0.002 0.000 0.961 42 D HN 0.119 nan 8.370 nan 0.000 0.460 43 L N 0.359 121.506 121.223 -0.128 0.000 2.131 43 L HA -0.113 4.227 4.340 0.000 0.000 0.210 43 L C 2.340 179.091 176.870 -0.197 0.000 1.092 43 L CA 2.005 56.704 54.840 -0.234 0.000 0.759 43 L CB -0.789 40.995 42.059 -0.458 0.000 0.903 43 L HN 0.136 nan 8.230 nan 0.000 0.435 44 S N -1.296 114.325 115.700 -0.132 0.000 2.402 44 S HA -0.148 4.322 4.470 0.000 0.000 0.229 44 S C 2.002 176.516 174.600 -0.143 0.000 1.021 44 S CA 1.226 59.363 58.200 -0.105 0.000 0.974 44 S CB -0.813 62.363 63.200 -0.040 0.000 0.800 44 S HN 0.485 nan 8.310 nan 0.000 0.484 45 L N 0.493 121.649 121.223 -0.113 0.000 2.056 45 L HA 0.080 4.420 4.340 0.000 0.000 0.207 45 L C 2.588 179.337 176.870 -0.201 0.000 1.078 45 L CA 1.142 55.910 54.840 -0.120 0.000 0.749 45 L CB -0.544 41.492 42.059 -0.039 0.000 0.901 45 L HN 0.296 nan 8.230 nan 0.000 0.433 46 I N -0.534 119.917 120.570 -0.198 0.000 2.394 46 I HA -0.240 3.931 4.170 0.000 0.000 0.251 46 I C 2.455 178.328 176.117 -0.407 0.000 1.136 46 I CA 1.182 62.286 61.300 -0.327 0.000 1.425 46 I CB -0.314 37.556 38.000 -0.218 0.000 1.079 46 I HN 0.238 nan 8.210 nan 0.000 0.425 47 T N 0.497 114.896 114.554 -0.258 0.000 2.746 47 T HA -0.149 4.201 4.350 0.000 0.000 0.267 47 T C 1.988 176.436 174.700 -0.420 0.000 1.039 47 T CA 1.106 63.078 62.100 -0.215 0.000 1.142 47 T CB -0.042 68.769 68.868 -0.095 0.000 0.866 47 T HN 0.181 nan 8.240 nan 0.000 0.444 48 K N 0.786 120.833 120.400 -0.587 0.000 2.103 48 K HA -0.002 4.319 4.320 0.000 0.000 0.204 48 K C 2.445 178.404 176.600 -1.069 0.000 1.052 48 K CA 0.856 56.520 56.287 -1.037 0.000 0.945 48 K CB -0.314 31.455 32.500 -1.218 0.000 0.722 48 K HN 0.255 nan 8.250 nan 0.000 0.443 49 Q N 1.132 120.560 119.800 -0.620 0.000 2.061 49 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 49 Q C 1.800 177.714 176.000 -0.144 0.000 0.984 49 Q CA 2.182 57.858 55.803 -0.212 0.000 0.846 49 Q CB -0.315 28.315 28.738 -0.181 0.000 0.902 49 Q HN 0.260 nan 8.270 nan 0.000 0.421 50 A N -0.625 121.994 122.820 -0.335 0.000 1.872 50 A HA -0.183 4.137 4.320 0.000 0.000 0.214 50 A C 2.019 179.423 177.584 -0.301 0.000 1.187 50 A CA 1.695 53.560 52.037 -0.287 0.000 0.614 50 A CB -1.176 17.731 19.000 -0.155 0.000 0.826 50 A HN 0.787 nan 8.150 nan 0.000 0.442 51 H N -2.441 116.417 119.070 -0.354 0.000 2.387 51 H HA -0.199 4.357 4.556 -0.000 0.000 0.299 51 H C 1.770 177.161 175.328 0.105 0.000 1.099 51 H CA 1.960 57.858 56.048 -0.251 0.000 1.315 51 H CB -0.211 29.251 29.762 -0.500 0.000 1.380 51 H HN 0.583 nan 8.280 nan 0.000 0.513 52 W N 0.937 122.307 121.300 0.117 0.000 2.418 52 W HA 0.015 4.675 4.660 -0.000 0.000 0.292 52 W C 1.096 177.673 176.519 0.098 0.000 1.213 52 W CA 0.511 57.922 57.345 0.110 0.000 1.283 52 W CB -0.447 29.095 29.460 0.137 0.000 1.119 52 W HN 0.384 nan 8.180 nan 0.000 0.542 53 N N 0.249 119.128 118.700 0.298 0.000 2.235 53 N HA 0.061 4.801 4.740 0.000 0.000 0.209 53 N C 0.412 176.059 175.510 0.229 0.000 1.122 53 N CA 0.205 53.415 53.050 0.267 0.000 0.845 53 N CB 0.071 38.739 38.487 0.302 0.000 1.004 53 N HN 0.213 nan 8.380 nan 0.000 0.499 54 M N 0.289 119.954 119.600 0.108 0.000 2.444 54 M HA 0.547 5.027 4.480 0.000 0.000 0.319 54 M C -0.333 176.137 176.300 0.283 0.000 1.183 54 M CA -0.612 54.805 55.300 0.196 0.000 1.032 54 M CB 1.805 34.450 32.600 0.076 0.000 1.569 54 M HN -0.118 nan 8.290 nan 0.000 0.468 55 R N 0.725 121.368 120.500 0.238 0.000 2.664 55 R HA 0.924 5.264 4.340 0.000 0.000 0.266 55 R C -0.638 175.720 176.300 0.097 0.000 1.046 55 R CA -0.578 55.542 56.100 0.033 0.000 0.885 55 R CB 1.192 31.423 30.300 -0.115 0.000 1.254 55 R HN 1.252 nan 8.270 nan 0.000 0.465 56 G N 0.295 109.120 108.800 0.043 0.000 2.331 56 G HA2 0.323 4.283 3.960 0.000 0.000 0.479 56 G HA3 0.323 4.283 3.960 0.000 0.000 0.479 56 G C -0.959 173.992 174.900 0.086 0.000 1.262 56 G CA -0.484 44.650 45.100 0.057 0.000 1.029 56 G HN 0.980 nan 8.290 nan 0.000 0.487 57 A N -0.172 122.686 122.820 0.062 0.000 2.565 57 A HA 0.457 4.777 4.320 0.000 0.000 0.237 57 A C 1.350 178.974 177.584 0.065 0.000 1.053 57 A CA 1.819 53.887 52.037 0.052 0.000 0.755 57 A CB -0.268 18.751 19.000 0.030 0.000 0.980 57 A HN 2.549 nan 8.150 nan 0.000 0.506 58 N N 0.062 118.793 118.700 0.051 0.000 2.741 58 N HA -0.239 4.501 4.740 0.000 0.000 0.250 58 N C 0.067 175.596 175.510 0.032 0.000 1.115 58 N CA 1.454 54.516 53.050 0.019 0.000 0.724 58 N CB -1.868 36.608 38.487 -0.018 0.000 1.090 58 N HN 0.808 nan 8.380 nan 0.000 0.558 59 F N 0.611 120.537 119.950 -0.040 0.000 2.046 59 F HA -0.082 4.445 4.527 -0.000 0.000 0.297 59 F C 2.107 177.879 175.800 -0.047 0.000 1.123 59 F CA 1.897 59.869 58.000 -0.047 0.000 1.199 59 F CB -0.601 38.358 39.000 -0.068 0.000 0.972 59 F HN 0.184 nan 8.300 nan 0.000 0.474 60 I N 1.054 121.493 120.570 -0.218 0.000 2.163 60 I HA -0.212 3.958 4.170 0.000 0.000 0.243 60 I C 2.445 178.394 176.117 -0.280 0.000 1.085 60 I CA 1.834 62.934 61.300 -0.334 0.000 1.347 60 I CB -1.181 36.806 38.000 -0.020 0.000 1.044 60 I HN 0.254 nan 8.210 nan 0.000 0.408 61 A N -0.681 122.024 122.820 -0.191 0.000 1.930 61 A HA -0.125 4.195 4.320 0.000 0.000 0.217 61 A C 2.365 179.799 177.584 -0.251 0.000 1.175 61 A CA 1.990 53.913 52.037 -0.191 0.000 0.627 61 A CB -1.133 17.771 19.000 -0.159 0.000 0.815 61 A HN 0.322 nan 8.150 nan 0.000 0.443 62 V N -0.632 119.126 119.914 -0.260 0.000 2.358 62 V HA -0.245 3.875 4.120 0.000 0.000 0.246 62 V C 2.437 178.343 176.094 -0.312 0.000 1.047 62 V CA 2.375 64.510 62.300 -0.276 0.000 1.035 62 V CB -1.013 30.696 31.823 -0.191 0.000 0.658 62 V HN 0.842 nan 8.190 nan 0.000 0.452 63 H N 0.814 119.570 119.070 -0.523 0.000 2.319 63 H HA -0.195 4.361 4.556 -0.000 0.000 0.297 63 H C 2.281 177.473 175.328 -0.227 0.000 1.097 63 H CA 2.432 58.171 56.048 -0.516 0.000 1.285 63 H CB 0.022 29.141 29.762 -1.070 0.000 1.368 63 H HN 0.526 nan 8.280 nan 0.000 0.495 64 E N -0.260 119.797 120.200 -0.238 0.000 2.107 64 E HA -0.169 4.181 4.350 0.000 0.000 0.191 64 E C 2.373 178.786 176.600 -0.312 0.000 0.982 64 E CA 0.944 57.215 56.400 -0.216 0.000 0.809 64 E CB -0.119 29.501 29.700 -0.135 0.000 0.756 64 E HN 0.546 nan 8.360 nan 0.000 0.459 65 M N 0.886 120.252 119.600 -0.390 0.000 2.080 65 M HA -0.204 4.276 4.480 0.000 0.000 0.260 65 M C 2.036 177.743 176.300 -0.988 0.000 1.068 65 M CA 1.548 56.496 55.300 -0.587 0.000 1.109 65 M CB -0.027 32.222 32.600 -0.584 0.000 1.342 65 M HN 0.110 nan 8.290 nan 0.000 0.405 66 L N -0.001 120.719 121.223 -0.837 0.000 2.131 66 L HA -0.222 4.118 4.340 0.000 0.000 0.210 66 L C 2.070 178.576 176.870 -0.607 0.000 1.092 66 L CA 1.491 55.855 54.840 -0.794 0.000 0.759 66 L CB -0.890 40.885 42.059 -0.474 0.000 0.903 66 L HN 0.393 nan 8.230 nan 0.000 0.435 67 D N 0.188 120.252 120.400 -0.561 0.000 2.117 67 D HA -0.148 4.492 4.640 0.000 0.000 0.197 67 D C 2.175 178.291 176.300 -0.307 0.000 0.987 67 D CA 1.380 55.075 54.000 -0.509 0.000 0.829 67 D CB -0.037 40.531 40.800 -0.388 0.000 0.961 67 D HN 0.189 nan 8.370 nan 0.000 0.460 68 G N -0.768 107.865 108.800 -0.278 0.000 2.422 68 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 68 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 68 G C 1.297 176.172 174.900 -0.041 0.000 1.146 68 G CA 0.433 45.457 45.100 -0.127 0.000 0.769 68 G HN 0.211 nan 8.290 nan 0.000 0.547 69 F N 0.987 120.692 119.950 -0.408 0.000 2.134 69 F HA 0.065 4.593 4.527 0.000 0.000 0.299 69 F C 2.641 178.299 175.800 -0.236 0.000 1.097 69 F CA 0.690 58.329 58.000 -0.602 0.000 1.264 69 F CB -0.870 37.755 39.000 -0.625 0.000 1.001 69 F HN 0.071 nan 8.300 nan 0.000 0.479 70 R N 0.664 121.151 120.500 -0.022 0.000 2.096 70 R HA -0.163 4.177 4.340 0.000 0.000 0.240 70 R C 2.005 178.304 176.300 -0.003 0.000 1.139 70 R CA 2.134 58.202 56.100 -0.053 0.000 0.952 70 R CB -0.956 29.231 30.300 -0.188 0.000 0.854 70 R HN 0.226 nan 8.270 nan 0.000 0.436 71 T N 0.955 115.500 114.554 -0.015 0.000 2.684 71 T HA -0.147 4.203 4.350 0.000 0.000 0.267 71 T C 1.849 176.583 174.700 0.057 0.000 1.036 71 T CA 1.800 63.906 62.100 0.010 0.000 1.148 71 T CB -0.377 68.490 68.868 -0.001 0.000 0.863 71 T HN 0.464 nan 8.240 nan 0.000 0.436 72 A N 1.111 124.006 122.820 0.126 0.000 1.902 72 A HA 0.018 4.338 4.320 0.000 0.000 0.217 72 A C 2.334 180.070 177.584 0.253 0.000 1.181 72 A CA 1.192 53.346 52.037 0.196 0.000 0.623 72 A CB -0.870 18.409 19.000 0.465 0.000 0.818 72 A HN 0.475 nan 8.150 nan 0.000 0.443 73 L N 0.119 121.532 121.223 0.317 0.000 2.042 73 L HA -0.210 4.130 4.340 0.000 0.000 0.210 73 L C 2.636 179.676 176.870 0.283 0.000 1.076 73 L CA 1.800 56.861 54.840 0.368 0.000 0.749 73 L CB -0.714 41.464 42.059 0.197 0.000 0.893 73 L HN 0.684 nan 8.230 nan 0.000 0.432 74 I N -2.980 117.674 120.570 0.139 0.000 2.493 74 I HA -0.187 3.983 4.170 0.000 0.000 0.254 74 I C 1.642 177.785 176.117 0.044 0.000 1.160 74 I CA 1.376 62.726 61.300 0.084 0.000 1.445 74 I CB -0.516 37.508 38.000 0.041 0.000 1.086 74 I HN 0.166 nan 8.210 nan 0.000 0.433 75 D N 0.806 121.208 120.400 0.003 0.000 2.149 75 D HA -0.130 4.511 4.640 0.000 0.000 0.201 75 D C 2.191 178.428 176.300 -0.106 0.000 0.972 75 D CA 1.212 55.166 54.000 -0.078 0.000 0.835 75 D CB -0.364 40.353 40.800 -0.138 0.000 0.966 75 D HN 0.492 nan 8.370 nan 0.000 0.476 76 H N 0.536 119.630 119.070 0.040 0.000 2.357 76 H HA -0.043 4.513 4.556 0.000 0.000 0.301 76 H C 2.342 177.569 175.328 -0.170 0.000 1.082 76 H CA 0.927 56.944 56.048 -0.051 0.000 1.342 76 H CB -0.264 29.496 29.762 -0.005 0.000 1.389 76 H HN 0.189 nan 8.280 nan 0.000 0.511 77 L N 0.118 121.340 121.223 -0.002 0.000 2.141 77 L HA -0.025 4.315 4.340 0.000 0.000 0.209 77 L C 1.612 178.447 176.870 -0.058 0.000 1.094 77 L CA 1.692 56.473 54.840 -0.099 0.000 0.763 77 L CB -0.374 41.700 42.059 0.025 0.000 0.908 77 L HN -0.162 nan 8.230 nan 0.000 0.437 78 D N 0.354 120.740 120.400 -0.025 0.000 2.117 78 D HA -0.141 4.499 4.640 0.000 0.000 0.198 78 D C 2.177 178.454 176.300 -0.039 0.000 0.982 78 D CA 1.935 55.920 54.000 -0.026 0.000 0.828 78 D CB -0.332 40.456 40.800 -0.019 0.000 0.967 78 D HN 0.424 nan 8.370 nan 0.000 0.464 79 T N 0.622 115.149 114.554 -0.044 0.000 2.720 79 T HA -0.139 4.211 4.350 0.000 0.000 0.268 79 T C 2.112 176.776 174.700 -0.060 0.000 1.037 79 T CA 1.047 63.121 62.100 -0.043 0.000 1.144 79 T CB -0.149 68.704 68.868 -0.025 0.000 0.864 79 T HN 0.156 nan 8.240 nan 0.000 0.444 80 M N 0.762 120.306 119.600 -0.094 0.000 2.132 80 M HA 0.002 4.482 4.480 0.000 0.000 0.263 80 M C 2.822 179.073 176.300 -0.082 0.000 1.065 80 M CA 1.449 56.679 55.300 -0.116 0.000 1.122 80 M CB -0.417 32.064 32.600 -0.198 0.000 1.365 80 M HN 0.298 nan 8.290 nan 0.000 0.411 81 A N 0.380 123.160 122.820 -0.068 0.000 1.902 81 A HA -0.181 4.139 4.320 0.000 0.000 0.217 81 A C 1.928 179.489 177.584 -0.038 0.000 1.181 81 A CA 1.751 53.761 52.037 -0.045 0.000 0.623 81 A CB -0.694 18.287 19.000 -0.032 0.000 0.818 81 A HN 0.524 nan 8.150 nan 0.000 0.443 82 E N -0.975 119.202 120.200 -0.038 0.000 2.077 82 E HA -0.232 4.118 4.350 0.000 0.000 0.193 82 E C 2.294 178.872 176.600 -0.036 0.000 0.989 82 E CA 1.277 57.657 56.400 -0.033 0.000 0.800 82 E CB -0.135 29.547 29.700 -0.030 0.000 0.746 82 E HN 0.453 nan 8.360 nan 0.000 0.452 83 R N 1.207 121.682 120.500 -0.043 0.000 2.081 83 R HA -0.102 4.238 4.340 0.000 0.000 0.235 83 R C 2.007 178.282 176.300 -0.043 0.000 1.131 83 R CA 1.670 57.744 56.100 -0.044 0.000 0.960 83 R CB -0.727 29.544 30.300 -0.050 0.000 0.856 83 R HN 0.155 nan 8.270 nan 0.000 0.436 84 A N 0.097 122.891 122.820 -0.043 0.000 1.883 84 A HA -0.145 4.175 4.320 0.000 0.000 0.217 84 A C 2.266 179.830 177.584 -0.033 0.000 1.186 84 A CA 2.123 54.137 52.037 -0.037 0.000 0.624 84 A CB -1.045 17.934 19.000 -0.036 0.000 0.822 84 A HN 0.320 nan 8.150 nan 0.000 0.444 85 V N -2.531 117.364 119.914 -0.031 0.000 2.667 85 V HA -0.246 3.874 4.120 0.000 0.000 0.252 85 V C 2.083 178.155 176.094 -0.036 0.000 1.065 85 V CA 2.099 64.382 62.300 -0.028 0.000 1.083 85 V CB -1.221 30.589 31.823 -0.023 0.000 0.692 85 V HN 0.588 nan 8.190 nan 0.000 0.468 86 Q N 0.420 120.197 119.800 -0.039 0.000 2.124 86 Q HA 0.036 4.376 4.340 0.000 0.000 0.202 86 Q C 2.006 177.972 176.000 -0.057 0.000 0.977 86 Q CA 1.735 57.510 55.803 -0.047 0.000 0.850 86 Q CB -0.260 28.452 28.738 -0.043 0.000 0.901 86 Q HN 0.621 nan 8.270 nan 0.000 0.429 87 L N -0.791 120.403 121.223 -0.050 0.000 2.612 87 L HA 0.151 4.491 4.340 0.000 0.000 0.230 87 L C 0.964 177.803 176.870 -0.051 0.000 1.140 87 L CA 0.377 55.186 54.840 -0.051 0.000 0.896 87 L CB -0.094 41.939 42.059 -0.042 0.000 1.065 87 L HN 0.445 nan 8.230 nan 0.000 0.447 88 G N -0.352 108.418 108.800 -0.050 0.000 2.175 88 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 88 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 88 G C 0.524 175.410 174.900 -0.023 0.000 0.982 88 G CA -0.138 44.938 45.100 -0.041 0.000 0.641 88 G HN 0.515 nan 8.290 nan 0.000 0.527 89 G N -1.297 107.489 108.800 -0.023 0.000 2.543 89 G HA2 0.637 4.597 3.960 0.000 0.000 0.290 89 G HA3 0.637 4.597 3.960 0.000 0.000 0.290 89 G C -0.344 174.549 174.900 -0.013 0.000 1.310 89 G CA 0.008 45.099 45.100 -0.016 0.000 1.025 89 G HN 0.932 nan 8.290 nan 0.000 0.502 90 V N 0.673 120.582 119.914 -0.009 0.000 2.384 90 V HA 0.575 4.695 4.120 0.000 0.000 0.287 90 V C 0.633 176.722 176.094 -0.008 0.000 1.020 90 V CA -0.805 61.491 62.300 -0.006 0.000 0.850 90 V CB 0.924 32.746 31.823 -0.001 0.000 0.987 90 V HN 1.010 nan 8.190 nan 0.000 0.436 91 A N 6.605 129.419 122.820 -0.010 0.000 2.450 91 A HA 0.673 4.993 4.320 0.000 0.000 0.255 91 A C -0.410 177.172 177.584 -0.004 0.000 1.096 91 A CA -0.107 51.923 52.037 -0.011 0.000 0.778 91 A CB 0.036 19.028 19.000 -0.014 0.000 1.031 91 A HN 0.817 nan 8.150 nan 0.000 0.494 92 L N 2.973 124.195 121.223 -0.002 0.000 2.298 92 L HA 0.604 4.944 4.340 0.000 0.000 0.284 92 L C 0.909 177.784 176.870 0.009 0.000 1.013 92 L CA -0.124 54.719 54.840 0.004 0.000 0.824 92 L CB 1.884 43.946 42.059 0.005 0.000 1.221 92 L HN 0.885 nan 8.230 nan 0.000 0.418 93 G N 0.710 109.517 108.800 0.012 0.000 4.908 93 G HA2 0.111 4.071 3.960 0.000 0.000 0.267 93 G HA3 0.111 4.071 3.960 0.000 0.000 0.267 93 G C 0.186 175.098 174.900 0.020 0.000 0.958 93 G CA -0.030 45.080 45.100 0.017 0.000 0.743 93 G HN 0.510 nan 8.290 nan 0.000 0.410 94 T N -2.903 111.662 114.554 0.019 0.000 2.899 94 T HA 0.382 4.732 4.350 0.000 0.000 0.284 94 T C 1.593 176.307 174.700 0.023 0.000 1.004 94 T CA 0.416 62.529 62.100 0.020 0.000 1.043 94 T CB 1.628 70.506 68.868 0.018 0.000 1.013 94 T HN -0.136 nan 8.240 nan 0.000 0.518 95 T N 1.535 116.105 114.554 0.026 0.000 2.699 95 T HA -0.166 4.184 4.350 0.000 0.000 0.268 95 T C 2.034 176.750 174.700 0.026 0.000 1.036 95 T CA 1.833 63.950 62.100 0.029 0.000 1.147 95 T CB -0.386 68.500 68.868 0.031 0.000 0.862 95 T HN 0.656 nan 8.240 nan 0.000 0.446 96 Q N 0.428 120.242 119.800 0.023 0.000 2.084 96 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 96 Q C 2.542 178.554 176.000 0.020 0.000 0.978 96 Q CA 1.015 56.830 55.803 0.021 0.000 0.844 96 Q CB -0.756 27.993 28.738 0.018 0.000 0.898 96 Q HN 0.352 nan 8.270 nan 0.000 0.426 97 V N 0.376 120.302 119.914 0.019 0.000 2.307 97 V HA -0.230 3.890 4.120 0.000 0.000 0.245 97 V C 2.028 178.135 176.094 0.021 0.000 1.045 97 V CA 1.587 63.898 62.300 0.018 0.000 1.024 97 V CB -0.503 31.330 31.823 0.017 0.000 0.651 97 V HN 0.331 nan 8.190 nan 0.000 0.449 98 I N 0.574 121.158 120.570 0.024 0.000 2.179 98 I HA -0.266 3.904 4.170 0.000 0.000 0.242 98 I C 2.535 178.669 176.117 0.027 0.000 1.088 98 I CA 1.970 63.286 61.300 0.027 0.000 1.357 98 I CB -0.652 37.365 38.000 0.029 0.000 1.051 98 I HN 0.417 nan 8.210 nan 0.000 0.409 99 N N 0.491 119.208 118.700 0.028 0.000 2.104 99 N HA -0.235 4.505 4.740 0.000 0.000 0.190 99 N C 1.998 177.524 175.510 0.026 0.000 1.024 99 N CA 1.926 54.993 53.050 0.029 0.000 0.853 99 N CB 0.040 38.545 38.487 0.030 0.000 1.008 99 N HN 0.311 nan 8.380 nan 0.000 0.424 100 S N -0.176 115.537 115.700 0.022 0.000 2.414 100 S HA 0.036 4.506 4.470 0.000 0.000 0.227 100 S C 1.542 176.154 174.600 0.019 0.000 1.022 100 S CA 0.777 58.988 58.200 0.020 0.000 0.958 100 S CB 0.093 63.304 63.200 0.017 0.000 0.797 100 S HN 0.331 nan 8.310 nan 0.000 0.493 101 K N 0.489 120.901 120.400 0.020 0.000 2.380 101 K HA 0.166 4.486 4.320 0.000 0.000 0.198 101 K C 0.439 177.052 176.600 0.021 0.000 1.070 101 K CA -0.011 56.288 56.287 0.019 0.000 1.040 101 K CB 0.565 33.076 32.500 0.018 0.000 0.903 101 K HN 0.245 nan 8.250 nan 0.000 0.549 102 T N 2.869 117.437 114.554 0.023 0.000 2.934 102 T HA 0.047 4.397 4.350 0.000 0.000 0.306 102 T C -1.598 173.115 174.700 0.021 0.000 1.042 102 T CA -1.223 60.892 62.100 0.024 0.000 1.145 102 T CB 0.736 69.619 68.868 0.025 0.000 0.982 102 T HN 0.046 nan 8.240 nan 0.000 0.544 103 P HA 0.201 nan 4.420 nan 0.000 0.255 103 P C -0.088 177.222 177.300 0.018 0.000 1.248 103 P CA 0.110 63.220 63.100 0.016 0.000 0.807 103 P CB 0.211 31.919 31.700 0.014 0.000 1.150 104 L N 0.780 122.015 121.223 0.021 0.000 2.276 104 L HA 0.327 4.667 4.340 0.000 0.000 0.286 104 L C 0.896 177.794 176.870 0.045 0.000 1.061 104 L CA -0.896 53.963 54.840 0.031 0.000 0.807 104 L CB 1.029 43.104 42.059 0.027 0.000 1.177 104 L HN -0.126 nan 8.230 nan 0.000 0.429 105 K N 2.342 122.771 120.400 0.047 0.000 2.448 105 K HA 0.025 4.345 4.320 0.000 0.000 0.278 105 K C 0.348 176.988 176.600 0.067 0.000 1.009 105 K CA -0.151 56.162 56.287 0.043 0.000 0.995 105 K CB 0.790 33.305 32.500 0.025 0.000 0.917 105 K HN 0.571 nan 8.250 nan 0.000 0.481 106 S N 3.703 119.438 115.700 0.059 0.000 2.626 106 S HA -0.150 4.320 4.470 0.000 0.000 0.303 106 S C -0.602 174.056 174.600 0.097 0.000 1.256 106 S CA -0.176 58.073 58.200 0.083 0.000 1.069 106 S CB -0.131 63.104 63.200 0.058 0.000 0.807 106 S HN 0.469 nan 8.310 nan 0.000 0.500 107 Y N 7.583 127.903 120.300 0.034 0.000 2.442 107 Y HA 0.284 4.835 4.550 0.000 0.000 0.330 107 Y C -1.588 174.333 175.900 0.034 0.000 1.129 107 Y CA -1.755 56.369 58.100 0.040 0.000 1.365 107 Y CB 0.491 38.985 38.460 0.058 0.000 1.233 107 Y HN 0.542 nan 8.280 nan 0.000 0.529 108 P HA -0.028 nan 4.420 nan 0.000 0.264 108 P C -0.112 177.166 177.300 -0.037 0.000 1.193 108 P CA 0.475 63.441 63.100 -0.223 0.000 0.763 108 P CB 0.862 32.346 31.700 -0.360 0.000 0.810 109 L N 1.913 123.154 121.223 0.030 0.000 2.607 109 L HA 0.077 4.417 4.340 0.000 0.000 0.228 109 L C 1.058 177.945 176.870 0.027 0.000 1.123 109 L CA 0.409 55.305 54.840 0.093 0.000 0.890 109 L CB -0.350 41.771 42.059 0.104 0.000 1.103 109 L HN 0.359 nan 8.230 nan 0.000 0.468 110 D N 0.533 120.906 120.400 -0.045 0.000 2.501 110 D HA 0.129 4.769 4.640 0.000 0.000 0.224 110 D C 0.397 176.589 176.300 -0.181 0.000 1.202 110 D CA -0.244 53.719 54.000 -0.063 0.000 0.829 110 D CB -0.149 40.650 40.800 -0.002 0.000 1.023 110 D HN 0.347 nan 8.370 nan 0.000 0.499 111 I N -3.027 117.350 120.570 -0.322 0.000 2.707 111 I HA 0.496 4.666 4.170 0.000 0.000 0.309 111 I C 0.197 175.976 176.117 -0.563 0.000 1.001 111 I CA -0.778 60.293 61.300 -0.381 0.000 1.129 111 I CB 1.794 39.527 38.000 -0.445 0.000 1.308 111 I HN -0.236 nan 8.210 nan 0.000 0.466 112 H N 1.899 121.004 119.070 0.059 0.000 2.998 112 H HA 0.177 4.733 4.556 0.000 0.000 0.223 112 H C 0.029 175.517 175.328 0.266 0.000 0.906 112 H CA -0.201 55.997 56.048 0.250 0.000 1.014 112 H CB 0.217 30.061 29.762 0.137 0.000 1.389 112 H HN 0.707 nan 8.280 nan 0.000 0.467 113 N N 1.732 120.569 118.700 0.228 0.000 2.357 113 N HA -0.059 4.681 4.740 0.000 0.000 0.257 113 N C 1.471 177.123 175.510 0.236 0.000 1.250 113 N CA -0.038 53.119 53.050 0.179 0.000 0.862 113 N CB 1.178 39.719 38.487 0.090 0.000 1.066 113 N HN -0.140 nan 8.380 nan 0.000 0.468 114 V N 2.644 122.691 119.914 0.223 0.000 2.317 114 V HA -0.306 3.814 4.120 0.000 0.000 0.251 114 V C 2.210 178.400 176.094 0.160 0.000 1.065 114 V CA 1.642 64.069 62.300 0.211 0.000 1.049 114 V CB -0.569 31.344 31.823 0.149 0.000 0.651 114 V HN 0.768 nan 8.190 nan 0.000 0.450 115 Q N -0.532 119.330 119.800 0.104 0.000 2.124 115 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 115 Q C 2.053 178.087 176.000 0.056 0.000 0.977 115 Q CA 1.582 57.425 55.803 0.066 0.000 0.850 115 Q CB -0.521 28.243 28.738 0.043 0.000 0.901 115 Q HN 0.665 nan 8.270 nan 0.000 0.429 116 D N -0.352 120.070 120.400 0.036 0.000 2.117 116 D HA -0.114 4.526 4.640 0.000 0.000 0.198 116 D C 1.871 178.152 176.300 -0.031 0.000 0.982 116 D CA 1.031 55.009 54.000 -0.037 0.000 0.828 116 D CB -0.320 40.411 40.800 -0.115 0.000 0.967 116 D HN 0.432 nan 8.370 nan 0.000 0.464 117 H N 0.197 119.315 119.070 0.080 0.000 2.353 117 H HA 0.015 4.571 4.556 0.000 0.000 0.300 117 H C 2.257 177.664 175.328 0.132 0.000 1.090 117 H CA 0.755 56.895 56.048 0.153 0.000 1.327 117 H CB -0.055 29.808 29.762 0.169 0.000 1.383 117 H HN 0.035 nan 8.280 nan 0.000 0.508 118 L N 0.351 121.687 121.223 0.189 0.000 2.042 118 L HA -0.218 4.122 4.340 0.000 0.000 0.210 118 L C 2.195 179.122 176.870 0.095 0.000 1.076 118 L CA 1.444 56.349 54.840 0.108 0.000 0.749 118 L CB -0.252 41.842 42.059 0.058 0.000 0.893 118 L HN 0.262 nan 8.230 nan 0.000 0.432 119 K N -0.538 119.907 120.400 0.076 0.000 2.057 119 K HA -0.144 4.176 4.320 0.000 0.000 0.206 119 K C 2.096 178.740 176.600 0.073 0.000 1.050 119 K CA 1.005 57.326 56.287 0.057 0.000 0.935 119 K CB -0.036 32.479 32.500 0.025 0.000 0.715 119 K HN 0.189 nan 8.250 nan 0.000 0.439 120 E N 1.022 121.267 120.200 0.075 0.000 2.077 120 E HA -0.151 4.199 4.350 0.000 0.000 0.193 120 E C 2.114 178.867 176.600 0.255 0.000 0.989 120 E CA 1.004 57.457 56.400 0.089 0.000 0.800 120 E CB -0.170 29.489 29.700 -0.069 0.000 0.746 120 E HN 0.305 nan 8.360 nan 0.000 0.452 121 L N 0.393 121.802 121.223 0.310 0.000 2.056 121 L HA -0.114 4.226 4.340 0.000 0.000 0.207 121 L C 2.525 179.553 176.870 0.263 0.000 1.078 121 L CA 1.011 56.043 54.840 0.321 0.000 0.749 121 L CB -0.477 41.702 42.059 0.201 0.000 0.901 121 L HN 0.057 nan 8.230 nan 0.000 0.433 122 A N -0.111 122.801 122.820 0.153 0.000 1.902 122 A HA -0.240 4.080 4.320 0.000 0.000 0.217 122 A C 1.896 179.573 177.584 0.154 0.000 1.181 122 A CA 2.013 54.128 52.037 0.130 0.000 0.623 122 A CB -0.505 18.547 19.000 0.087 0.000 0.818 122 A HN 0.345 nan 8.150 nan 0.000 0.443 123 D N -0.513 119.967 120.400 0.132 0.000 2.117 123 D HA -0.118 4.522 4.640 0.000 0.000 0.197 123 D C 2.232 178.603 176.300 0.118 0.000 0.987 123 D CA 1.256 55.319 54.000 0.104 0.000 0.829 123 D CB -0.300 40.545 40.800 0.076 0.000 0.961 123 D HN 0.466 nan 8.370 nan 0.000 0.460 124 R N -0.759 119.839 120.500 0.163 0.000 2.090 124 R HA -0.065 4.275 4.340 0.000 0.000 0.228 124 R C 2.308 178.659 176.300 0.085 0.000 1.110 124 R CA 0.606 56.782 56.100 0.126 0.000 0.973 124 R CB -0.296 30.097 30.300 0.155 0.000 0.869 124 R HN 0.242 nan 8.270 nan 0.000 0.440 125 Y N 0.704 121.015 120.300 0.018 0.000 2.224 125 Y HA -0.169 4.381 4.550 0.000 0.000 0.289 125 Y C 2.456 178.340 175.900 -0.027 0.000 1.146 125 Y CA 1.313 59.403 58.100 -0.017 0.000 1.182 125 Y CB -0.366 38.109 38.460 0.024 0.000 0.983 125 Y HN 0.114 nan 8.280 nan 0.000 0.524 126 A N -0.057 122.853 122.820 0.150 0.000 1.930 126 A HA -0.132 4.188 4.320 0.000 0.000 0.217 126 A C 2.209 179.811 177.584 0.029 0.000 1.175 126 A CA 1.429 53.513 52.037 0.078 0.000 0.627 126 A CB -0.784 18.263 19.000 0.077 0.000 0.815 126 A HN 0.381 nan 8.150 nan 0.000 0.443 127 I N -0.081 120.501 120.570 0.020 0.000 2.163 127 I HA -0.208 3.962 4.170 0.000 0.000 0.243 127 I C 2.455 178.554 176.117 -0.030 0.000 1.085 127 I CA 1.454 62.754 61.300 -0.001 0.000 1.347 127 I CB -1.115 36.885 38.000 -0.000 0.000 1.044 127 I HN 0.158 nan 8.210 nan 0.000 0.408 128 V N 1.284 121.148 119.914 -0.085 0.000 2.307 128 V HA -0.220 3.900 4.120 0.000 0.000 0.245 128 V C 2.842 178.874 176.094 -0.104 0.000 1.045 128 V CA 1.745 63.958 62.300 -0.145 0.000 1.024 128 V CB -1.091 30.513 31.823 -0.366 0.000 0.651 128 V HN 0.448 nan 8.190 nan 0.000 0.449 129 A N 0.757 123.520 122.820 -0.095 0.000 1.865 129 A HA -0.251 4.069 4.320 0.000 0.000 0.217 129 A C 2.059 179.626 177.584 -0.029 0.000 1.191 129 A CA 2.253 54.255 52.037 -0.059 0.000 0.623 129 A CB -0.737 18.249 19.000 -0.024 0.000 0.826 129 A HN 0.591 nan 8.150 nan 0.000 0.444 130 N N -0.105 118.586 118.700 -0.014 0.000 2.188 130 N HA -0.130 4.610 4.740 0.000 0.000 0.184 130 N C 1.430 176.937 175.510 -0.006 0.000 1.018 130 N CA 1.628 54.673 53.050 -0.008 0.000 0.858 130 N CB -0.502 37.985 38.487 0.000 0.000 0.989 130 N HN 0.707 nan 8.380 nan 0.000 0.426 131 D N 0.207 120.606 120.400 -0.001 0.000 2.103 131 D HA -0.066 4.574 4.640 0.000 0.000 0.199 131 D C 1.854 178.164 176.300 0.017 0.000 0.978 131 D CA 0.450 54.455 54.000 0.009 0.000 0.829 131 D CB 0.017 40.826 40.800 0.016 0.000 0.981 131 D HN -0.051 nan 8.370 nan 0.000 0.464 132 V N 0.206 120.141 119.914 0.034 0.000 2.515 132 V HA -0.120 4.000 4.120 0.000 0.000 0.250 132 V C 2.397 178.491 176.094 0.001 0.000 1.058 132 V CA 1.676 64.004 62.300 0.046 0.000 1.064 132 V CB -0.453 31.452 31.823 0.136 0.000 0.675 132 V HN 0.184 nan 8.190 nan 0.000 0.461 133 R N -0.179 120.314 120.500 -0.013 0.000 2.092 133 R HA -0.180 4.160 4.340 0.000 0.000 0.231 133 R C 2.465 178.751 176.300 -0.024 0.000 1.119 133 R CA 1.924 58.007 56.100 -0.029 0.000 0.970 133 R CB -0.250 30.029 30.300 -0.034 0.000 0.864 133 R HN 0.505 nan 8.270 nan 0.000 0.440 134 K N -0.119 120.272 120.400 -0.016 0.000 2.057 134 K HA -0.072 4.248 4.320 0.000 0.000 0.206 134 K C 1.874 178.465 176.600 -0.015 0.000 1.050 134 K CA 1.207 57.486 56.287 -0.014 0.000 0.935 134 K CB -0.098 32.397 32.500 -0.009 0.000 0.715 134 K HN 0.194 nan 8.250 nan 0.000 0.439 135 A N 1.611 124.423 122.820 -0.013 0.000 1.978 135 A HA -0.163 4.157 4.320 0.000 0.000 0.220 135 A C 2.014 179.582 177.584 -0.026 0.000 1.170 135 A CA 1.469 53.496 52.037 -0.017 0.000 0.636 135 A CB -0.616 18.377 19.000 -0.013 0.000 0.810 135 A HN 0.364 nan 8.150 nan 0.000 0.448 136 I N -0.324 120.228 120.570 -0.031 0.000 2.163 136 I HA -0.249 3.921 4.170 0.000 0.000 0.243 136 I C 2.644 178.742 176.117 -0.031 0.000 1.085 136 I CA 1.358 62.636 61.300 -0.036 0.000 1.347 136 I CB -0.715 37.260 38.000 -0.041 0.000 1.044 136 I HN 0.390 nan 8.210 nan 0.000 0.408 137 G N 0.150 108.934 108.800 -0.027 0.000 2.509 137 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 137 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 137 G C 1.414 176.302 174.900 -0.021 0.000 1.124 137 G CA 0.422 45.509 45.100 -0.023 0.000 0.776 137 G HN 0.491 nan 8.290 nan 0.000 0.547 138 E N 0.040 120.228 120.200 -0.020 0.000 2.452 138 E HA 0.295 4.645 4.350 0.000 0.000 0.197 138 E C 1.189 177.777 176.600 -0.020 0.000 1.022 138 E CA -0.097 56.292 56.400 -0.018 0.000 0.890 138 E CB 0.460 30.151 29.700 -0.015 0.000 0.918 138 E HN 0.295 nan 8.360 nan 0.000 0.496 139 A N 2.136 124.941 122.820 -0.024 0.000 2.410 139 A HA 0.055 4.375 4.320 0.000 0.000 0.292 139 A C 0.978 178.547 177.584 -0.025 0.000 1.232 139 A CA -0.232 51.789 52.037 -0.027 0.000 0.893 139 A CB 0.226 19.205 19.000 -0.034 0.000 1.131 139 A HN -0.084 nan 8.150 nan 0.000 0.530 140 K N 1.584 121.971 120.400 -0.022 0.000 2.155 140 K HA -0.082 4.238 4.320 0.000 0.000 0.203 140 K C 0.223 176.810 176.600 -0.022 0.000 1.052 140 K CA 0.762 57.037 56.287 -0.020 0.000 0.948 140 K CB -0.265 32.225 32.500 -0.017 0.000 0.728 140 K HN 0.854 nan 8.250 nan 0.000 0.448 141 D N 1.792 122.177 120.400 -0.025 0.000 2.358 141 D HA -0.016 4.624 4.640 0.000 0.000 0.258 141 D C 0.458 176.741 176.300 -0.028 0.000 1.223 141 D CA 0.020 54.004 54.000 -0.026 0.000 0.886 141 D CB 0.693 41.475 40.800 -0.029 0.000 1.120 141 D HN -0.078 nan 8.370 nan 0.000 0.482 142 D N 3.197 123.581 120.400 -0.026 0.000 2.104 142 D HA -0.172 4.468 4.640 0.000 0.000 0.194 142 D C 1.091 177.374 176.300 -0.029 0.000 0.994 142 D CA 1.039 55.024 54.000 -0.026 0.000 0.830 142 D CB 0.038 40.824 40.800 -0.023 0.000 0.959 142 D HN 0.552 nan 8.370 nan 0.000 0.452 143 D N 0.063 120.446 120.400 -0.029 0.000 2.123 143 D HA -0.100 4.540 4.640 0.000 0.000 0.196 143 D C 2.028 178.306 176.300 -0.036 0.000 0.992 143 D CA 1.143 55.125 54.000 -0.030 0.000 0.833 143 D CB -0.589 40.193 40.800 -0.030 0.000 0.954 143 D HN 0.167 nan 8.370 nan 0.000 0.455 144 T N 0.714 115.245 114.554 -0.039 0.000 2.746 144 T HA -0.109 4.241 4.350 0.000 0.000 0.267 144 T C 2.028 176.697 174.700 -0.050 0.000 1.039 144 T CA 1.504 63.575 62.100 -0.047 0.000 1.142 144 T CB -0.305 68.535 68.868 -0.046 0.000 0.866 144 T HN 0.209 nan 8.240 nan 0.000 0.444 145 A N 1.451 124.246 122.820 -0.043 0.000 1.940 145 A HA -0.175 4.145 4.320 0.000 0.000 0.219 145 A C 2.072 179.628 177.584 -0.046 0.000 1.176 145 A CA 2.179 54.190 52.037 -0.043 0.000 0.631 145 A CB -0.830 18.149 19.000 -0.036 0.000 0.814 145 A HN 0.553 nan 8.150 nan 0.000 0.446 146 D N -0.351 120.025 120.400 -0.041 0.000 2.117 146 D HA -0.110 4.530 4.640 0.000 0.000 0.198 146 D C 1.716 177.991 176.300 -0.041 0.000 0.982 146 D CA 1.359 55.337 54.000 -0.038 0.000 0.828 146 D CB -0.203 40.580 40.800 -0.029 0.000 0.967 146 D HN 0.480 nan 8.370 nan 0.000 0.464 147 I N 0.059 120.602 120.570 -0.045 0.000 2.163 147 I HA -0.255 3.915 4.170 0.000 0.000 0.243 147 I C 2.267 178.334 176.117 -0.085 0.000 1.085 147 I CA 0.808 62.080 61.300 -0.048 0.000 1.347 147 I CB -0.220 37.745 38.000 -0.058 0.000 1.044 147 I HN 0.136 nan 8.210 nan 0.000 0.408 148 L N -0.233 120.932 121.223 -0.097 0.000 2.131 148 L HA -0.180 4.160 4.340 0.000 0.000 0.210 148 L C 2.556 179.360 176.870 -0.110 0.000 1.092 148 L CA 1.316 56.086 54.840 -0.117 0.000 0.759 148 L CB -0.998 41.008 42.059 -0.089 0.000 0.903 148 L HN 0.252 nan 8.230 nan 0.000 0.435 149 T N -0.015 114.487 114.554 -0.086 0.000 2.777 149 T HA -0.142 4.208 4.350 0.000 0.000 0.266 149 T C 2.081 176.719 174.700 -0.103 0.000 1.040 149 T CA 1.302 63.352 62.100 -0.083 0.000 1.141 149 T CB -0.209 68.623 68.868 -0.061 0.000 0.868 149 T HN 0.444 nan 8.240 nan 0.000 0.444 150 A N 1.469 124.236 122.820 -0.087 0.000 1.902 150 A HA 0.157 4.477 4.320 0.000 0.000 0.217 150 A C 2.638 180.079 177.584 -0.238 0.000 1.181 150 A CA 1.824 53.822 52.037 -0.065 0.000 0.623 150 A CB -1.091 17.940 19.000 0.052 0.000 0.818 150 A HN 0.503 nan 8.150 nan 0.000 0.443 151 A N -0.781 121.783 122.820 -0.426 0.000 1.877 151 A HA -0.103 4.217 4.320 0.000 0.000 0.216 151 A C 2.507 179.880 177.584 -0.351 0.000 1.186 151 A CA 2.205 53.793 52.037 -0.749 0.000 0.620 151 A CB -1.019 17.699 19.000 -0.470 0.000 0.822 151 A HN 0.605 nan 8.150 nan 0.000 0.443 152 S N -0.605 114.975 115.700 -0.201 0.000 2.368 152 S HA -0.202 4.268 4.470 0.000 0.000 0.225 152 S C 2.187 176.668 174.600 -0.199 0.000 1.030 152 S CA 1.502 59.614 58.200 -0.147 0.000 0.999 152 S CB -0.375 62.765 63.200 -0.101 0.000 0.844 152 S HN 0.591 nan 8.310 nan 0.000 0.459 153 R N 0.477 120.857 120.500 -0.199 0.000 2.091 153 R HA -0.089 4.251 4.340 0.000 0.000 0.238 153 R C 1.974 178.082 176.300 -0.321 0.000 1.136 153 R CA 1.779 57.756 56.100 -0.206 0.000 0.959 153 R CB -0.406 29.804 30.300 -0.150 0.000 0.856 153 R HN 0.443 nan 8.270 nan 0.000 0.437 154 D N 0.162 120.310 120.400 -0.419 0.000 2.103 154 D HA -0.092 4.548 4.640 0.000 0.000 0.199 154 D C 1.919 177.517 176.300 -1.170 0.000 0.978 154 D CA 0.700 54.211 54.000 -0.815 0.000 0.829 154 D CB -0.056 40.374 40.800 -0.618 0.000 0.981 154 D HN 0.024 nan 8.370 nan 0.000 0.464 155 L N 1.155 121.998 121.223 -0.632 0.000 2.042 155 L HA -0.183 4.157 4.340 0.000 0.000 0.210 155 L C 1.686 178.416 176.870 -0.234 0.000 1.076 155 L CA 1.672 56.294 54.840 -0.365 0.000 0.749 155 L CB -0.870 41.060 42.059 -0.214 0.000 0.893 155 L HN 0.023 nan 8.230 nan 0.000 0.432 156 D N -0.558 119.705 120.400 -0.229 0.000 2.144 156 D HA -0.184 4.456 4.640 0.000 0.000 0.200 156 D C 2.184 178.427 176.300 -0.094 0.000 0.978 156 D CA 0.933 54.859 54.000 -0.122 0.000 0.833 156 D CB 0.048 40.771 40.800 -0.127 0.000 0.961 156 D HN 0.251 nan 8.370 nan 0.000 0.470 157 K N -0.244 120.012 120.400 -0.239 0.000 2.097 157 K HA -0.114 4.206 4.320 0.000 0.000 0.205 157 K C 1.824 178.354 176.600 -0.116 0.000 1.050 157 K CA 0.780 56.974 56.287 -0.154 0.000 0.938 157 K CB -0.067 32.240 32.500 -0.323 0.000 0.718 157 K HN -0.031 nan 8.250 nan 0.000 0.442 158 F N 1.307 121.043 119.950 -0.358 0.000 2.146 158 F HA -0.141 4.386 4.527 0.000 0.000 0.298 158 F C 2.182 177.831 175.800 -0.252 0.000 1.096 158 F CA 0.460 58.080 58.000 -0.633 0.000 1.275 158 F CB -1.197 37.245 39.000 -0.932 0.000 1.008 158 F HN 0.066 nan 8.300 nan 0.000 0.480 159 L N -0.391 120.905 121.223 0.120 0.000 2.012 159 L HA -0.210 4.130 4.340 0.000 0.000 0.210 159 L C 2.272 179.260 176.870 0.197 0.000 1.073 159 L CA 1.775 56.697 54.840 0.137 0.000 0.748 159 L CB -1.222 40.926 42.059 0.148 0.000 0.891 159 L HN 0.313 nan 8.230 nan 0.000 0.431 160 W N -0.278 121.049 121.300 0.044 0.000 2.335 160 W HA -0.257 4.403 4.660 0.000 0.000 0.311 160 W C 2.222 178.895 176.519 0.256 0.000 1.213 160 W CA 1.574 58.978 57.345 0.098 0.000 1.274 160 W CB -0.802 28.681 29.460 0.038 0.000 1.148 160 W HN 0.166 nan 8.180 nan 0.000 0.498 161 F N 0.671 120.522 119.950 -0.164 0.000 2.161 161 F HA -0.186 4.341 4.527 0.000 0.000 0.300 161 F C 2.357 178.074 175.800 -0.138 0.000 1.089 161 F CA 1.327 59.148 58.000 -0.298 0.000 1.282 161 F CB -1.422 37.595 39.000 0.027 0.000 1.010 161 F HN -0.073 nan 8.300 nan 0.000 0.485 162 I N -0.176 120.490 120.570 0.161 0.000 2.163 162 I HA -0.274 3.896 4.170 0.000 0.000 0.240 162 I C 2.230 178.360 176.117 0.022 0.000 1.081 162 I CA 1.375 62.703 61.300 0.047 0.000 1.353 162 I CB -0.475 37.510 38.000 -0.024 0.000 1.054 162 I HN 0.103 nan 8.210 nan 0.000 0.407 163 E N 0.001 120.234 120.200 0.055 0.000 2.110 163 E HA -0.223 4.127 4.350 0.000 0.000 0.193 163 E C 2.245 178.864 176.600 0.031 0.000 0.988 163 E CA 1.405 57.841 56.400 0.061 0.000 0.804 163 E CB -0.229 29.538 29.700 0.111 0.000 0.745 163 E HN 0.535 nan 8.360 nan 0.000 0.458 164 C N 1.421 120.710 119.300 -0.019 0.000 2.437 164 C HA -0.019 4.441 4.460 0.000 0.000 0.283 164 C C 1.920 176.860 174.990 -0.083 0.000 1.424 164 C CA 0.245 59.222 59.018 -0.068 0.000 1.782 164 C CB -1.017 26.592 27.740 -0.218 0.000 1.833 164 C HN 0.398 nan 8.230 nan 0.000 0.532 165 N N 0.517 119.168 118.700 -0.083 0.000 2.353 165 N HA 0.205 4.945 4.740 0.000 0.000 0.185 165 N C 0.190 175.680 175.510 -0.033 0.000 1.098 165 N CA 0.322 53.324 53.050 -0.079 0.000 0.872 165 N CB 0.256 38.681 38.487 -0.103 0.000 0.970 165 N HN 0.508 nan 8.380 nan 0.000 0.467 166 I N 2.014 122.577 120.570 -0.011 0.000 2.416 166 I HA 0.022 4.192 4.170 0.000 0.000 0.288 166 I C 0.892 177.014 176.117 0.009 0.000 1.051 166 I CA -0.148 61.157 61.300 0.008 0.000 1.375 166 I CB 0.781 38.795 38.000 0.022 0.000 1.407 166 I HN -0.086 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.206 120.200 0.009 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.406 56.400 0.010 0.000 0.976 167 E CB 0.000 29.706 29.700 0.009 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440