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 2zbo_1_G DATA FIRST_RESID 25 DATA SEQUENCE ADINHGENVF TANCSACHAG GNNVIMPEKT LQKDALSTNQ MNSVGAITYQ DATA SEQUENCE VTNGKNAMPA FGGRLSDDDI EDVASFVLSQ SEKSWN 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.609 177.584 0.041 0.000 1.274 25 A CA 0.000 52.058 52.037 0.035 0.000 0.836 25 A CB 0.000 19.018 19.000 0.030 0.000 0.831 26 D N 1.255 121.694 120.400 0.064 0.000 2.477 26 D HA 0.456 5.096 4.640 -0.000 0.000 0.239 26 D C 0.973 177.330 176.300 0.095 0.000 1.102 26 D CA -0.457 53.587 54.000 0.075 0.000 0.901 26 D CB 0.329 41.179 40.800 0.083 0.000 1.026 26 D HN 0.154 nan 8.370 nan 0.000 0.515 27 I N 2.813 123.431 120.570 0.079 0.000 2.315 27 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 27 I C 1.976 178.139 176.117 0.077 0.000 1.117 27 I CA 0.757 62.124 61.300 0.112 0.000 1.404 27 I CB -1.099 36.961 38.000 0.101 0.000 1.071 27 I HN 0.399 nan 8.210 nan 0.000 0.419 28 N N 0.793 119.523 118.700 0.049 0.000 2.120 28 N HA -0.269 4.471 4.740 -0.000 0.000 0.188 28 N C 2.083 177.579 175.510 -0.022 0.000 1.024 28 N CA 1.607 54.660 53.050 0.006 0.000 0.852 28 N CB -0.261 38.241 38.487 0.025 0.000 1.003 28 N HN 0.383 nan 8.380 nan 0.000 0.424 29 H N -1.029 118.007 119.070 -0.055 0.000 2.389 29 H HA 0.108 4.664 4.556 -0.000 0.000 0.299 29 H C 1.915 177.185 175.328 -0.096 0.000 1.081 29 H CA 1.968 57.979 56.048 -0.061 0.000 1.345 29 H CB -0.722 29.023 29.762 -0.030 0.000 1.393 29 H HN 0.299 nan 8.280 nan 0.000 0.520 30 G N 0.029 108.730 108.800 -0.165 0.000 2.442 30 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 30 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 30 G C 1.661 176.243 174.900 -0.530 0.000 1.141 30 G CA 0.826 45.801 45.100 -0.208 0.000 0.763 30 G HN 0.599 nan 8.290 nan 0.000 0.554 31 E N 0.598 120.291 120.200 -0.844 0.000 2.077 31 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 31 E C 2.297 178.546 176.600 -0.585 0.000 0.989 31 E CA 1.178 56.751 56.400 -1.378 0.000 0.800 31 E CB -0.058 29.125 29.700 -0.862 0.000 0.746 31 E HN 0.306 nan 8.360 nan 0.000 0.452 32 N N 0.115 118.590 118.700 -0.375 0.000 2.188 32 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 32 N C 1.870 177.245 175.510 -0.225 0.000 1.018 32 N CA 1.167 54.079 53.050 -0.231 0.000 0.858 32 N CB -0.283 38.106 38.487 -0.163 0.000 0.989 32 N HN 0.076 nan 8.380 nan 0.000 0.426 33 V N 0.923 120.638 119.914 -0.332 0.000 2.343 33 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 33 V C 1.989 178.005 176.094 -0.130 0.000 1.051 33 V CA 1.272 63.428 62.300 -0.239 0.000 1.036 33 V CB -0.701 30.960 31.823 -0.270 0.000 0.654 33 V HN 0.153 nan 8.190 nan 0.000 0.451 34 F N 1.391 121.193 119.950 -0.248 0.000 2.102 34 F HA -0.230 4.297 4.527 0.000 0.000 0.298 34 F C 2.511 178.275 175.800 -0.060 0.000 1.105 34 F CA 2.306 60.240 58.000 -0.111 0.000 1.239 34 F CB -0.491 38.485 39.000 -0.040 0.000 0.991 34 F HN 0.107 nan 8.300 nan 0.000 0.474 35 T N 0.273 114.897 114.554 0.116 0.000 2.720 35 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 35 T C 2.079 176.761 174.700 -0.031 0.000 1.037 35 T CA 1.501 63.644 62.100 0.072 0.000 1.144 35 T CB -0.747 68.150 68.868 0.048 0.000 0.864 35 T HN 0.377 nan 8.240 nan 0.000 0.444 36 A N 1.240 124.025 122.820 -0.058 0.000 2.016 36 A HA 0.046 4.365 4.320 -0.000 0.000 0.217 36 A C 2.111 179.663 177.584 -0.053 0.000 1.162 36 A CA 0.865 52.873 52.037 -0.047 0.000 0.662 36 A CB -0.061 18.917 19.000 -0.036 0.000 0.812 36 A HN 0.440 nan 8.150 nan 0.000 0.450 37 N N -2.117 116.512 118.700 -0.118 0.000 2.297 37 N HA 0.052 4.792 4.740 -0.000 0.000 0.208 37 N C 0.696 176.094 175.510 -0.185 0.000 1.176 37 N CA 0.854 53.850 53.050 -0.090 0.000 0.882 37 N CB 0.705 39.103 38.487 -0.148 0.000 1.134 37 N HN 0.464 nan 8.380 nan 0.000 0.489 38 C N -0.018 119.032 119.300 -0.415 0.000 3.449 38 C HA 0.152 4.612 4.460 -0.000 0.000 0.404 38 C C 2.575 177.240 174.990 -0.542 0.000 1.383 38 C CA -0.106 58.569 59.018 -0.573 0.000 1.936 38 C CB -0.427 26.638 27.740 -1.125 0.000 2.738 38 C HN 0.421 nan 8.230 nan 0.000 0.663 39 S N 2.177 117.594 115.700 -0.471 0.000 2.481 39 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 39 S C 1.846 176.396 174.600 -0.083 0.000 0.996 39 S CA 1.179 59.264 58.200 -0.192 0.000 0.942 39 S CB -0.355 62.846 63.200 0.003 0.000 0.768 39 S HN 0.568 nan 8.310 nan 0.000 0.520 40 A N 0.566 123.328 122.820 -0.097 0.000 1.933 40 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 40 A C 2.282 179.807 177.584 -0.098 0.000 1.175 40 A CA 1.529 53.525 52.037 -0.068 0.000 0.628 40 A CB -1.162 17.807 19.000 -0.053 0.000 0.814 40 A HN 0.716 nan 8.150 nan 0.000 0.444 41 C N -2.534 116.667 119.300 -0.164 0.000 2.791 41 C HA 0.259 4.719 4.460 -0.000 0.000 0.288 41 C C 1.364 176.144 174.990 -0.350 0.000 1.271 41 C CA 0.013 58.859 59.018 -0.286 0.000 1.726 41 C CB -0.750 26.739 27.740 -0.418 0.000 2.145 41 C HN 0.655 nan 8.230 nan 0.000 0.572 42 H N 0.316 119.339 119.070 -0.078 0.000 2.649 42 H HA 0.397 4.953 4.556 -0.000 0.000 0.258 42 H C 0.757 176.094 175.328 0.016 0.000 1.165 42 H CA 0.075 56.098 56.048 -0.042 0.000 1.006 42 H CB -0.142 29.631 29.762 0.018 0.000 1.743 42 H HN 0.347 nan 8.280 nan 0.000 0.609 43 A N 0.384 123.259 122.820 0.093 0.000 2.565 43 A HA 0.332 4.652 4.320 -0.000 0.000 0.237 43 A C 1.616 179.197 177.584 -0.005 0.000 1.053 43 A CA 1.080 53.183 52.037 0.110 0.000 0.755 43 A CB -0.307 18.731 19.000 0.064 0.000 0.980 43 A HN 0.660 nan 8.150 nan 0.000 0.506 44 G N 0.955 109.752 108.800 -0.004 0.000 2.175 44 G HA2 0.113 4.073 3.960 -0.000 0.000 0.265 44 G HA3 0.113 4.073 3.960 -0.000 0.000 0.265 44 G C 1.702 176.281 174.900 -0.535 0.000 0.979 44 G CA 1.132 46.172 45.100 -0.101 0.000 0.663 44 G HN 2.892 nan 8.290 nan 0.000 0.533 45 G N -1.583 106.586 108.800 -1.051 0.000 2.143 45 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 45 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 45 G C 0.411 174.885 174.900 -0.711 0.000 0.991 45 G CA 0.961 44.964 45.100 -1.829 0.000 0.689 45 G HN 0.933 nan 8.290 nan 0.000 0.522 46 N N -0.058 118.448 118.700 -0.323 0.000 2.752 46 N HA 0.541 5.281 4.740 -0.000 0.000 0.316 46 N C -0.305 175.223 175.510 0.029 0.000 1.343 46 N CA -0.550 52.426 53.050 -0.124 0.000 0.875 46 N CB 0.383 38.812 38.487 -0.097 0.000 1.120 46 N HN 0.206 nan 8.380 nan 0.000 0.562 47 N N 0.564 119.268 118.700 0.006 0.000 2.616 47 N HA 0.093 4.833 4.740 -0.000 0.000 0.281 47 N C -0.109 175.363 175.510 -0.064 0.000 1.145 47 N CA -0.237 52.800 53.050 -0.023 0.000 0.919 47 N CB 1.001 39.524 38.487 0.059 0.000 1.509 47 N HN 0.257 nan 8.380 nan 0.000 0.537 48 V N 1.261 121.113 119.914 -0.103 0.000 3.306 48 V HA 0.151 4.271 4.120 -0.000 0.000 0.264 48 V C 1.407 177.462 176.094 -0.066 0.000 1.149 48 V CA 0.576 62.832 62.300 -0.072 0.000 1.143 48 V CB -0.416 31.366 31.823 -0.067 0.000 0.767 48 V HN 0.514 nan 8.190 nan 0.000 0.476 49 I N -0.409 120.110 120.570 -0.085 0.000 2.729 49 I HA 0.335 4.505 4.170 -0.000 0.000 0.256 49 I C 1.112 177.208 176.117 -0.035 0.000 1.115 49 I CA 1.008 62.271 61.300 -0.062 0.000 1.446 49 I CB -0.184 37.769 38.000 -0.078 0.000 1.176 49 I HN 0.439 nan 8.210 nan 0.000 0.446 50 M N 1.603 121.187 119.600 -0.027 0.000 1.998 50 M HA 0.396 4.876 4.480 -0.000 0.000 0.289 50 M C -2.119 174.184 176.300 0.004 0.000 0.886 50 M CA -2.240 53.059 55.300 -0.003 0.000 0.853 50 M CB 1.102 33.711 32.600 0.015 0.000 1.462 50 M HN -0.262 nan 8.290 nan 0.000 0.375 51 P HA -0.194 nan 4.420 nan 0.000 0.217 51 P C 0.401 177.705 177.300 0.007 0.000 1.151 51 P CA 1.595 64.693 63.100 -0.003 0.000 0.849 51 P CB 0.175 31.871 31.700 -0.007 0.000 0.787 52 E N -0.467 119.740 120.200 0.012 0.000 2.204 52 E HA -0.109 4.240 4.350 -0.000 0.000 0.194 52 E C 0.530 177.145 176.600 0.026 0.000 0.989 52 E CA 0.720 57.130 56.400 0.016 0.000 0.824 52 E CB -0.251 29.458 29.700 0.015 0.000 0.756 52 E HN 0.217 nan 8.360 nan 0.000 0.477 53 K N 2.530 122.954 120.400 0.040 0.000 2.751 53 K HA 0.065 4.385 4.320 -0.000 0.000 0.252 53 K C 0.215 176.864 176.600 0.082 0.000 1.277 53 K CA 0.094 56.418 56.287 0.061 0.000 1.226 53 K CB -0.255 32.292 32.500 0.077 0.000 1.658 53 K HN 0.183 nan 8.250 nan 0.000 0.303 54 T N -2.751 111.831 114.554 0.045 0.000 2.732 54 T HA 0.300 4.650 4.350 -0.000 0.000 0.287 54 T C 1.157 175.856 174.700 -0.001 0.000 0.993 54 T CA -0.629 61.483 62.100 0.020 0.000 0.966 54 T CB 0.767 69.622 68.868 -0.022 0.000 1.047 54 T HN 0.296 nan 8.240 nan 0.000 0.527 55 L N 0.261 121.442 121.223 -0.069 0.000 2.791 55 L HA 0.224 4.564 4.340 -0.000 0.000 0.239 55 L C 0.788 177.760 176.870 0.171 0.000 1.203 55 L CA -0.547 54.301 54.840 0.014 0.000 1.002 55 L CB -0.321 41.730 42.059 -0.013 0.000 1.295 55 L HN 0.537 nan 8.230 nan 0.000 0.504 56 Q N 0.677 120.524 119.800 0.078 0.000 2.312 56 Q HA 0.066 4.406 4.340 -0.000 0.000 0.236 56 Q C 0.909 176.973 176.000 0.107 0.000 0.965 56 Q CA -0.070 55.819 55.803 0.143 0.000 0.894 56 Q CB 1.619 30.401 28.738 0.073 0.000 1.225 56 Q HN 0.079 nan 8.270 nan 0.000 0.478 57 K N 1.397 121.853 120.400 0.093 0.000 2.034 57 K HA -0.277 4.042 4.320 -0.000 0.000 0.214 57 K C 1.168 177.788 176.600 0.033 0.000 1.051 57 K CA 2.506 58.820 56.287 0.045 0.000 0.931 57 K CB -0.046 32.468 32.500 0.023 0.000 0.715 57 K HN 0.761 nan 8.250 nan 0.000 0.446 58 D N -0.672 119.747 120.400 0.031 0.000 2.149 58 D HA -0.099 4.540 4.640 -0.000 0.000 0.201 58 D C 1.735 178.049 176.300 0.022 0.000 0.972 58 D CA 1.092 55.105 54.000 0.022 0.000 0.835 58 D CB -0.118 40.692 40.800 0.018 0.000 0.966 58 D HN 0.260 nan 8.370 nan 0.000 0.476 59 A N 0.753 123.589 122.820 0.027 0.000 1.898 59 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 59 A C 2.376 179.978 177.584 0.030 0.000 1.181 59 A CA 1.045 53.098 52.037 0.027 0.000 0.620 59 A CB -0.943 18.073 19.000 0.027 0.000 0.819 59 A HN 0.323 nan 8.150 nan 0.000 0.442 60 L N -0.608 120.636 121.223 0.035 0.000 2.046 60 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 60 L C 2.972 179.856 176.870 0.024 0.000 1.077 60 L CA 1.614 56.474 54.840 0.033 0.000 0.747 60 L CB -0.519 41.563 42.059 0.038 0.000 0.896 60 L HN 0.549 nan 8.230 nan 0.000 0.432 61 S N -0.678 115.034 115.700 0.019 0.000 2.348 61 S HA -0.212 4.257 4.470 -0.000 0.000 0.221 61 S C 2.004 176.611 174.600 0.012 0.000 1.033 61 S CA 2.158 60.366 58.200 0.012 0.000 1.010 61 S CB -0.260 62.946 63.200 0.009 0.000 0.891 61 S HN 0.412 nan 8.310 nan 0.000 0.442 62 T N 2.630 117.192 114.554 0.014 0.000 2.720 62 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 62 T C 1.450 176.159 174.700 0.015 0.000 1.037 62 T CA 1.435 63.543 62.100 0.013 0.000 1.144 62 T CB -0.420 68.457 68.868 0.015 0.000 0.864 62 T HN 0.450 nan 8.240 nan 0.000 0.444 63 N N 1.082 119.794 118.700 0.019 0.000 2.322 63 N HA 0.060 4.800 4.740 -0.000 0.000 0.194 63 N C -0.081 175.441 175.510 0.020 0.000 1.126 63 N CA 0.102 53.165 53.050 0.022 0.000 0.845 63 N CB 0.158 38.664 38.487 0.031 0.000 0.976 63 N HN 0.516 nan 8.380 nan 0.000 0.475 64 Q N -0.418 119.391 119.800 0.015 0.000 2.453 64 Q HA -0.169 4.171 4.340 -0.000 0.000 0.294 64 Q C 0.107 176.116 176.000 0.015 0.000 1.295 64 Q CA 0.501 56.309 55.803 0.010 0.000 0.853 64 Q CB -0.837 27.902 28.738 0.003 0.000 1.193 64 Q HN 0.306 nan 8.270 nan 0.000 0.461 65 M N -0.043 119.570 119.600 0.022 0.000 2.347 65 M HA 0.071 4.551 4.480 -0.000 0.000 0.302 65 M C 0.569 176.885 176.300 0.028 0.000 1.051 65 M CA 0.269 55.588 55.300 0.032 0.000 0.988 65 M CB 0.079 32.705 32.600 0.042 0.000 1.475 65 M HN 0.284 nan 8.290 nan 0.000 0.530 66 N N 1.711 120.421 118.700 0.018 0.000 3.259 66 N HA 0.086 4.826 4.740 -0.000 0.000 0.308 66 N C -0.696 174.817 175.510 0.005 0.000 1.334 66 N CA 0.111 53.167 53.050 0.010 0.000 1.202 66 N CB -0.138 38.352 38.487 0.005 0.000 1.485 66 N HN 0.158 nan 8.380 nan 0.000 0.549 67 S N -2.448 113.259 115.700 0.012 0.000 2.550 67 S HA 0.319 4.789 4.470 -0.000 0.000 0.270 67 S C 0.617 175.231 174.600 0.023 0.000 1.145 67 S CA -0.819 57.388 58.200 0.011 0.000 0.852 67 S CB 1.263 64.469 63.200 0.010 0.000 1.119 67 S HN -0.153 nan 8.310 nan 0.000 0.465 68 V N 2.072 121.999 119.914 0.021 0.000 2.332 68 V HA -0.067 4.053 4.120 -0.000 0.000 0.248 68 V C 2.689 178.813 176.094 0.051 0.000 1.055 68 V CA 2.697 65.018 62.300 0.034 0.000 1.038 68 V CB -1.463 30.377 31.823 0.029 0.000 0.651 68 V HN 1.070 nan 8.190 nan 0.000 0.450 69 G N -0.486 108.342 108.800 0.046 0.000 2.421 69 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.216 69 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.216 69 G C 1.762 176.713 174.900 0.086 0.000 1.171 69 G CA 1.059 46.195 45.100 0.060 0.000 0.775 69 G HN 0.615 nan 8.290 nan 0.000 0.543 70 A N 0.549 123.407 122.820 0.063 0.000 1.898 70 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 70 A C 2.408 180.066 177.584 0.124 0.000 1.181 70 A CA 1.198 53.281 52.037 0.077 0.000 0.620 70 A CB -0.303 18.721 19.000 0.040 0.000 0.819 70 A HN 0.376 nan 8.150 nan 0.000 0.442 71 I N 0.376 121.003 120.570 0.094 0.000 2.252 71 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 71 I C 2.864 179.045 176.117 0.107 0.000 1.102 71 I CA 1.795 63.151 61.300 0.093 0.000 1.385 71 I CB -0.638 37.403 38.000 0.068 0.000 1.064 71 I HN 0.525 nan 8.210 nan 0.000 0.414 72 T N -1.385 113.233 114.554 0.108 0.000 2.788 72 T HA -0.290 4.060 4.350 -0.000 0.000 0.268 72 T C 1.920 176.694 174.700 0.123 0.000 1.044 72 T CA 1.279 63.439 62.100 0.101 0.000 1.139 72 T CB -0.897 68.026 68.868 0.092 0.000 0.867 72 T HN 0.385 nan 8.240 nan 0.000 0.454 73 Y N 1.788 122.116 120.300 0.047 0.000 2.145 73 Y HA -0.127 4.423 4.550 -0.000 0.000 0.286 73 Y C 2.912 178.850 175.900 0.064 0.000 1.145 73 Y CA 1.939 60.069 58.100 0.050 0.000 1.148 73 Y CB -0.378 38.106 38.460 0.040 0.000 0.981 73 Y HN 0.280 nan 8.280 nan 0.000 0.507 74 Q N -0.753 119.172 119.800 0.209 0.000 2.123 74 Q HA -0.129 4.211 4.340 -0.000 0.000 0.199 74 Q C 2.107 178.170 176.000 0.105 0.000 0.966 74 Q CA 1.747 57.637 55.803 0.146 0.000 0.845 74 Q CB -0.116 28.723 28.738 0.168 0.000 0.907 74 Q HN 0.412 nan 8.270 nan 0.000 0.439 75 V N 0.239 120.214 119.914 0.102 0.000 2.295 75 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 75 V C 2.197 178.395 176.094 0.174 0.000 1.049 75 V CA 2.193 64.571 62.300 0.129 0.000 1.024 75 V CB -0.863 30.970 31.823 0.018 0.000 0.648 75 V HN 0.470 nan 8.190 nan 0.000 0.447 76 T N 0.458 115.042 114.554 0.050 0.000 2.708 76 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 76 T C 1.591 176.255 174.700 -0.060 0.000 1.037 76 T CA 1.712 63.811 62.100 -0.002 0.000 1.146 76 T CB -0.260 68.562 68.868 -0.077 0.000 0.865 76 T HN 0.465 nan 8.240 nan 0.000 0.435 77 N N 0.234 118.833 118.700 -0.167 0.000 2.254 77 N HA 0.258 4.998 4.740 -0.000 0.000 0.190 77 N C 1.016 176.481 175.510 -0.075 0.000 1.107 77 N CA 0.582 53.518 53.050 -0.191 0.000 0.869 77 N CB 0.831 39.059 38.487 -0.432 0.000 0.983 77 N HN 0.508 nan 8.380 nan 0.000 0.487 78 G N 1.654 110.455 108.800 0.003 0.000 2.855 78 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.352 78 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.352 78 G C -0.652 174.282 174.900 0.057 0.000 1.415 78 G CA -0.331 44.796 45.100 0.046 0.000 0.871 78 G HN 0.359 nan 8.290 nan 0.000 0.543 79 K N 0.847 121.288 120.400 0.069 0.000 2.635 79 K HA 0.454 4.773 4.320 -0.000 0.000 0.266 79 K C 0.744 177.378 176.600 0.056 0.000 1.033 79 K CA 0.381 56.712 56.287 0.073 0.000 0.919 79 K CB 0.247 32.807 32.500 0.099 0.000 1.289 79 K HN 1.041 nan 8.250 nan 0.000 0.463 80 N N 1.639 120.362 118.700 0.038 0.000 1.347 80 N HA -0.361 4.379 4.740 -0.000 0.000 0.141 80 N C 0.931 176.450 175.510 0.016 0.000 0.677 80 N CA 2.401 55.466 53.050 0.025 0.000 1.016 80 N CB -1.541 36.963 38.487 0.029 0.000 1.268 80 N HN 0.627 nan 8.380 nan 0.000 0.487 81 A N 0.779 123.608 122.820 0.015 0.000 2.119 81 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 81 A C 1.290 178.878 177.584 0.008 0.000 1.153 81 A CA 1.082 53.120 52.037 0.002 0.000 0.692 81 A CB -0.256 18.741 19.000 -0.005 0.000 0.799 81 A HN 0.515 nan 8.150 nan 0.000 0.458 82 M N 2.161 121.785 119.600 0.040 0.000 2.184 82 M HA 0.263 4.743 4.480 -0.000 0.000 0.351 82 M C -2.402 173.926 176.300 0.047 0.000 1.395 82 M CA -2.187 53.160 55.300 0.080 0.000 1.117 82 M CB 1.084 33.774 32.600 0.151 0.000 1.708 82 M HN -0.012 nan 8.290 nan 0.000 0.468 83 P HA 0.228 nan 4.420 nan 0.000 0.274 83 P C -1.386 175.800 177.300 -0.189 0.000 1.246 83 P CA -0.455 62.545 63.100 -0.167 0.000 0.795 83 P CB 0.546 32.037 31.700 -0.349 0.000 1.006 84 A N 0.915 123.603 122.820 -0.220 0.000 2.366 84 A HA 0.394 4.714 4.320 -0.000 0.000 0.272 84 A C 0.018 177.421 177.584 -0.302 0.000 1.135 84 A CA -0.287 51.665 52.037 -0.141 0.000 0.804 84 A CB -0.671 18.269 19.000 -0.100 0.000 1.064 84 A HN 0.455 nan 8.150 nan 0.000 0.499 85 F N 1.614 121.548 119.950 -0.027 0.000 2.678 85 F HA 0.210 4.737 4.527 0.000 0.000 0.305 85 F C 2.173 177.961 175.800 -0.020 0.000 1.090 85 F CA 0.520 58.509 58.000 -0.019 0.000 1.272 85 F CB 0.250 39.245 39.000 -0.009 0.000 1.060 85 F HN 0.697 nan 8.300 nan 0.000 0.576 86 G N 0.314 109.172 108.800 0.097 0.000 2.450 86 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 86 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 86 G C 1.938 176.859 174.900 0.035 0.000 1.130 86 G CA 1.039 46.169 45.100 0.050 0.000 0.760 86 G HN 0.482 nan 8.290 nan 0.000 0.557 87 G N -0.347 108.461 108.800 0.013 0.000 2.838 87 G HA2 0.131 4.091 3.960 -0.000 0.000 0.210 87 G HA3 0.131 4.091 3.960 -0.000 0.000 0.210 87 G C 1.699 176.610 174.900 0.019 0.000 1.153 87 G CA 0.661 45.764 45.100 0.005 0.000 0.778 87 G HN 0.446 nan 8.290 nan 0.000 0.539 88 R N -0.485 120.043 120.500 0.046 0.000 2.146 88 R HA 0.365 4.705 4.340 -0.000 0.000 0.206 88 R C 0.471 176.832 176.300 0.101 0.000 1.049 88 R CA 0.316 56.458 56.100 0.071 0.000 1.029 88 R CB -0.202 30.152 30.300 0.089 0.000 0.949 88 R HN 0.208 nan 8.270 nan 0.000 0.471 89 L N 1.518 122.817 121.223 0.127 0.000 2.346 89 L HA 0.465 4.805 4.340 -0.000 0.000 0.274 89 L C -0.052 176.865 176.870 0.078 0.000 1.007 89 L CA -1.161 53.741 54.840 0.104 0.000 0.818 89 L CB 1.977 44.102 42.059 0.110 0.000 1.284 89 L HN 0.183 nan 8.230 nan 0.000 0.424 90 S N -0.611 115.130 115.700 0.068 0.000 2.589 90 S HA 0.007 4.476 4.470 -0.000 0.000 0.265 90 S C 0.597 175.232 174.600 0.057 0.000 1.342 90 S CA -0.345 57.889 58.200 0.057 0.000 1.005 90 S CB 1.246 64.479 63.200 0.054 0.000 0.909 90 S HN 0.761 nan 8.310 nan 0.000 0.555 91 D N 0.499 120.928 120.400 0.048 0.000 2.123 91 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 91 D C 1.149 177.481 176.300 0.053 0.000 0.992 91 D CA 1.657 55.686 54.000 0.047 0.000 0.833 91 D CB -0.089 40.734 40.800 0.039 0.000 0.954 91 D HN 0.611 nan 8.370 nan 0.000 0.455 92 D N 0.100 120.532 120.400 0.054 0.000 2.117 92 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 92 D C 1.552 177.911 176.300 0.098 0.000 0.987 92 D CA 0.876 54.913 54.000 0.063 0.000 0.829 92 D CB -0.345 40.482 40.800 0.045 0.000 0.961 92 D HN 0.275 nan 8.370 nan 0.000 0.460 93 D N 0.153 120.621 120.400 0.113 0.000 2.144 93 D HA -0.070 4.570 4.640 -0.000 0.000 0.199 93 D C 2.241 178.575 176.300 0.056 0.000 0.984 93 D CA 0.359 54.432 54.000 0.121 0.000 0.834 93 D CB -0.192 40.675 40.800 0.111 0.000 0.955 93 D HN 0.277 nan 8.370 nan 0.000 0.465 94 I N 0.959 121.559 120.570 0.050 0.000 2.252 94 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 94 I C 2.258 178.405 176.117 0.049 0.000 1.102 94 I CA 0.834 62.155 61.300 0.034 0.000 1.385 94 I CB -0.076 37.949 38.000 0.042 0.000 1.064 94 I HN -0.076 nan 8.210 nan 0.000 0.414 95 E N 0.855 121.091 120.200 0.059 0.000 2.077 95 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 95 E C 1.713 178.356 176.600 0.071 0.000 0.989 95 E CA 1.326 57.763 56.400 0.062 0.000 0.800 95 E CB -0.304 29.430 29.700 0.057 0.000 0.746 95 E HN 0.478 nan 8.360 nan 0.000 0.452 96 D N 0.440 120.891 120.400 0.085 0.000 2.117 96 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 96 D C 2.044 178.401 176.300 0.094 0.000 0.982 96 D CA 0.539 54.597 54.000 0.098 0.000 0.828 96 D CB -0.329 40.564 40.800 0.156 0.000 0.967 96 D HN -0.007 nan 8.370 nan 0.000 0.464 97 V N 0.829 120.785 119.914 0.071 0.000 2.427 97 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 97 V C 2.201 178.408 176.094 0.189 0.000 1.051 97 V CA 1.977 64.358 62.300 0.135 0.000 1.048 97 V CB -0.421 31.447 31.823 0.075 0.000 0.666 97 V HN 0.176 nan 8.190 nan 0.000 0.456 98 A N -0.783 122.105 122.820 0.113 0.000 1.877 98 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 98 A C 2.455 180.079 177.584 0.067 0.000 1.186 98 A CA 2.371 54.462 52.037 0.090 0.000 0.620 98 A CB -0.869 18.171 19.000 0.067 0.000 0.822 98 A HN 0.572 nan 8.150 nan 0.000 0.443 99 S N -1.158 114.583 115.700 0.068 0.000 2.368 99 S HA -0.141 4.328 4.470 -0.000 0.000 0.225 99 S C 1.657 176.268 174.600 0.019 0.000 1.030 99 S CA 1.436 59.658 58.200 0.037 0.000 0.999 99 S CB -0.550 62.679 63.200 0.047 0.000 0.844 99 S HN 0.635 nan 8.310 nan 0.000 0.459 100 F N 2.413 122.314 119.950 -0.082 0.000 2.095 100 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 100 F C 2.152 177.796 175.800 -0.259 0.000 1.104 100 F CA 1.211 59.114 58.000 -0.162 0.000 1.232 100 F CB -0.437 38.484 39.000 -0.131 0.000 0.987 100 F HN -0.049 nan 8.300 nan 0.000 0.475 101 V N 1.063 120.852 119.914 -0.208 0.000 2.287 101 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 101 V C 2.504 178.399 176.094 -0.331 0.000 1.053 101 V CA 2.086 64.230 62.300 -0.261 0.000 1.027 101 V CB -0.755 31.135 31.823 0.111 0.000 0.646 101 V HN 0.424 nan 8.190 nan 0.000 0.447 102 L N -0.234 120.869 121.223 -0.199 0.000 2.017 102 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 102 L C 2.758 179.459 176.870 -0.282 0.000 1.073 102 L CA 2.008 56.743 54.840 -0.176 0.000 0.745 102 L CB -0.661 41.341 42.059 -0.095 0.000 0.894 102 L HN 0.439 nan 8.230 nan 0.000 0.432 103 S N -0.886 114.607 115.700 -0.344 0.000 2.359 103 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 103 S C 1.985 176.244 174.600 -0.569 0.000 1.035 103 S CA 1.318 59.292 58.200 -0.376 0.000 1.018 103 S CB -0.039 62.968 63.200 -0.321 0.000 0.876 103 S HN 0.389 nan 8.310 nan 0.000 0.448 104 Q N 0.962 120.173 119.800 -0.981 0.000 2.079 104 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 104 Q C 2.670 177.986 176.000 -1.139 0.000 0.974 104 Q CA 1.671 56.625 55.803 -1.416 0.000 0.840 104 Q CB -0.917 26.147 28.738 -2.790 0.000 0.898 104 Q HN 0.829 nan 8.270 nan 0.000 0.430 105 S N 1.116 116.377 115.700 -0.733 0.000 2.400 105 S HA -0.198 4.272 4.470 -0.000 0.000 0.232 105 S C 1.786 176.282 174.600 -0.174 0.000 1.025 105 S CA 1.442 59.513 58.200 -0.216 0.000 0.993 105 S CB -0.336 62.855 63.200 -0.016 0.000 0.808 105 S HN 0.551 nan 8.310 nan 0.000 0.478 106 E N 1.672 121.733 120.200 -0.230 0.000 2.274 106 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 106 E C 1.213 177.720 176.600 -0.155 0.000 0.996 106 E CA 0.844 57.149 56.400 -0.158 0.000 0.840 106 E CB -0.169 29.439 29.700 -0.152 0.000 0.772 106 E HN 0.617 nan 8.360 nan 0.000 0.491 107 K N 0.339 120.602 120.400 -0.227 0.000 2.399 107 K HA 0.188 4.508 4.320 -0.000 0.000 0.204 107 K C -0.023 176.503 176.600 -0.124 0.000 1.023 107 K CA 0.328 56.508 56.287 -0.178 0.000 1.127 107 K CB 0.718 33.083 32.500 -0.225 0.000 0.856 107 K HN -0.054 nan 8.250 nan 0.000 0.514 108 S N 0.153 115.804 115.700 -0.081 0.000 3.521 108 S HA -0.171 4.299 4.470 -0.000 0.000 0.328 108 S C -0.535 174.167 174.600 0.170 0.000 1.165 108 S CA 0.923 59.158 58.200 0.058 0.000 0.941 108 S CB -1.669 61.557 63.200 0.044 0.000 0.951 108 S HN 0.678 nan 8.310 nan 0.000 0.539 109 W N -0.426 120.805 121.300 -0.116 0.000 4.849 109 W HA -0.238 4.422 4.660 -0.000 0.000 0.358 109 W C 0.306 176.781 176.519 -0.074 0.000 1.331 109 W CA 0.505 57.775 57.345 -0.124 0.000 0.844 109 W CB -2.042 27.354 29.460 -0.106 0.000 2.434 109 W HN 0.416 nan 8.180 nan 0.000 1.458 110 N N 0.000 118.721 118.700 0.036 0.000 1.763 110 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 110 N CA 0.000 53.069 53.050 0.032 0.000 0.885 110 N CB 0.000 38.497 38.487 0.017 0.000 1.341 110 N HN 0.000 nan 8.380 nan 0.000 0.667