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 1xeq_1_A DATA FIRST_RESID 15 DATA SEQUENCE GATNATINFE AGILECYERF SWQRALDYPG QDRLHRLKRK LESRIKTHNK DATA SEQUENCE SEPENKRMSL EERKAIGVKM MKVLLFMDPS AGIEGFEPY 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 15 G C 0.000 174.903 174.900 0.004 0.000 0.946 15 G CA 0.000 45.131 45.100 0.051 0.000 0.502 16 A N 0.247 123.067 122.820 0.000 0.000 2.032 16 A HA 0.001 4.320 4.320 -0.000 0.000 0.221 16 A C 2.528 180.095 177.584 -0.028 0.000 1.165 16 A CA 3.683 55.710 52.037 -0.015 0.000 0.645 16 A CB -1.392 17.600 19.000 -0.013 0.000 0.807 16 A HN 1.462 nan 8.150 nan 0.000 0.453 17 T N -1.870 112.665 114.554 -0.030 0.000 2.777 17 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 17 T C 1.743 176.325 174.700 -0.197 0.000 1.040 17 T CA 1.520 63.575 62.100 -0.075 0.000 1.141 17 T CB -0.531 68.319 68.868 -0.031 0.000 0.868 17 T HN 0.463 nan 8.240 nan 0.000 0.444 18 N N 2.185 120.744 118.700 -0.235 0.000 2.080 18 N HA 0.037 4.777 4.740 -0.000 0.000 0.189 18 N C 2.189 177.626 175.510 -0.122 0.000 1.036 18 N CA 1.690 54.554 53.050 -0.310 0.000 0.846 18 N CB -0.788 37.611 38.487 -0.147 0.000 1.015 18 N HN 0.492 nan 8.380 nan 0.000 0.423 19 A N -0.722 122.067 122.820 -0.052 0.000 1.917 19 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 19 A C 2.327 179.932 177.584 0.037 0.000 1.182 19 A CA 2.342 54.377 52.037 -0.003 0.000 0.633 19 A CB -1.321 17.673 19.000 -0.010 0.000 0.819 19 A HN 0.444 nan 8.150 nan 0.000 0.448 20 T N -0.118 114.444 114.554 0.015 0.000 2.812 20 T HA -0.020 4.330 4.350 -0.000 0.000 0.264 20 T C 1.785 176.538 174.700 0.088 0.000 1.042 20 T CA 1.312 63.456 62.100 0.072 0.000 1.140 20 T CB -0.357 68.528 68.868 0.028 0.000 0.870 20 T HN 0.414 nan 8.240 nan 0.000 0.445 21 I N 1.679 122.246 120.570 -0.005 0.000 2.208 21 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 21 I C 2.357 178.478 176.117 0.007 0.000 1.097 21 I CA 1.004 62.291 61.300 -0.022 0.000 1.363 21 I CB -0.283 37.657 38.000 -0.099 0.000 1.051 21 I HN 0.169 nan 8.210 nan 0.000 0.413 22 N N 0.480 119.193 118.700 0.022 0.000 2.142 22 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 22 N C 1.731 177.278 175.510 0.061 0.000 1.023 22 N CA 1.210 54.280 53.050 0.033 0.000 0.852 22 N CB -0.549 37.960 38.487 0.037 0.000 0.998 22 N HN 0.269 nan 8.380 nan 0.000 0.424 23 F N 2.302 122.239 119.950 -0.021 0.000 2.075 23 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 23 F C 2.060 177.858 175.800 -0.004 0.000 1.113 23 F CA 1.494 59.487 58.000 -0.012 0.000 1.218 23 F CB -0.381 38.609 39.000 -0.016 0.000 0.984 23 F HN 0.036 nan 8.300 nan 0.000 0.472 24 E N 0.102 120.239 120.200 -0.105 0.000 2.204 24 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 24 E C 2.304 178.811 176.600 -0.154 0.000 0.990 24 E CA 0.859 57.159 56.400 -0.167 0.000 0.821 24 E CB -0.386 29.307 29.700 -0.012 0.000 0.750 24 E HN 0.524 nan 8.360 nan 0.000 0.477 25 A N 1.109 123.870 122.820 -0.100 0.000 1.930 25 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 25 A C 2.402 179.929 177.584 -0.095 0.000 1.175 25 A CA 1.526 53.518 52.037 -0.076 0.000 0.627 25 A CB -0.951 18.025 19.000 -0.041 0.000 0.815 25 A HN 0.358 nan 8.150 nan 0.000 0.443 26 G N 0.231 108.946 108.800 -0.142 0.000 2.421 26 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 26 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 26 G C 1.428 176.225 174.900 -0.171 0.000 1.171 26 G CA 1.104 46.115 45.100 -0.147 0.000 0.775 26 G HN 0.350 nan 8.290 nan 0.000 0.543 27 I N 0.615 121.008 120.570 -0.294 0.000 2.163 27 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 27 I C 2.694 178.842 176.117 0.052 0.000 1.085 27 I CA 0.986 62.176 61.300 -0.182 0.000 1.347 27 I CB -1.078 36.752 38.000 -0.284 0.000 1.044 27 I HN 0.177 nan 8.210 nan 0.000 0.408 28 L N 1.329 122.546 121.223 -0.010 0.000 2.042 28 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 28 L C 2.490 179.403 176.870 0.071 0.000 1.076 28 L CA 2.057 56.910 54.840 0.021 0.000 0.749 28 L CB -0.782 41.251 42.059 -0.043 0.000 0.893 28 L HN 0.193 nan 8.230 nan 0.000 0.432 29 E N -0.938 119.277 120.200 0.025 0.000 2.110 29 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 29 E C 2.155 178.799 176.600 0.073 0.000 0.988 29 E CA 1.883 58.303 56.400 0.033 0.000 0.804 29 E CB -0.617 29.083 29.700 -0.000 0.000 0.745 29 E HN 0.632 nan 8.360 nan 0.000 0.458 30 C N -0.160 119.174 119.300 0.057 0.000 2.440 30 C HA -0.047 4.413 4.460 -0.000 0.000 0.278 30 C C 2.299 177.335 174.990 0.076 0.000 1.295 30 C CA 0.585 59.627 59.018 0.040 0.000 1.738 30 C CB -1.267 26.435 27.740 -0.064 0.000 1.987 30 C HN 0.496 nan 8.230 nan 0.000 0.492 31 Y N 1.343 121.651 120.300 0.014 0.000 2.181 31 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 31 Y C 2.486 178.461 175.900 0.126 0.000 1.146 31 Y CA 1.888 60.025 58.100 0.062 0.000 1.164 31 Y CB -0.402 38.057 38.460 -0.001 0.000 0.982 31 Y HN 0.441 nan 8.280 nan 0.000 0.515 32 E N -0.389 119.962 120.200 0.251 0.000 2.047 32 E HA -0.198 4.151 4.350 -0.000 0.000 0.191 32 E C 2.275 179.029 176.600 0.258 0.000 0.987 32 E CA 0.963 57.477 56.400 0.190 0.000 0.799 32 E CB -0.120 29.639 29.700 0.097 0.000 0.752 32 E HN 0.429 nan 8.360 nan 0.000 0.449 33 R N -0.175 120.499 120.500 0.290 0.000 2.081 33 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 33 R C 2.218 178.792 176.300 0.456 0.000 1.131 33 R CA 1.183 57.581 56.100 0.497 0.000 0.960 33 R CB -0.327 30.218 30.300 0.409 0.000 0.856 33 R HN 0.159 nan 8.270 nan 0.000 0.436 34 F N 0.891 120.919 119.950 0.129 0.000 2.259 34 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 34 F C 2.531 178.366 175.800 0.059 0.000 1.088 34 F CA 1.274 59.292 58.000 0.030 0.000 1.358 34 F CB -0.265 38.699 39.000 -0.059 0.000 1.040 34 F HN -0.122 nan 8.300 nan 0.000 0.505 35 S N -0.678 115.137 115.700 0.191 0.000 2.387 35 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 35 S C 1.918 176.596 174.600 0.130 0.000 1.026 35 S CA 1.110 59.370 58.200 0.099 0.000 0.972 35 S CB -0.898 62.395 63.200 0.155 0.000 0.814 35 S HN 0.641 nan 8.310 nan 0.000 0.477 36 W N 2.362 123.657 121.300 -0.009 0.000 2.325 36 W HA -0.068 4.592 4.660 -0.000 0.000 0.299 36 W C 1.524 178.013 176.519 -0.051 0.000 1.215 36 W CA 1.405 58.743 57.345 -0.012 0.000 1.244 36 W CB -0.642 28.824 29.460 0.011 0.000 1.140 36 W HN 0.284 nan 8.180 nan 0.000 0.523 37 Q N 0.801 120.478 119.800 -0.205 0.000 2.415 37 Q HA 0.051 4.391 4.340 -0.000 0.000 0.206 37 Q C 0.546 176.361 176.000 -0.308 0.000 0.946 37 Q CA 0.631 56.190 55.803 -0.406 0.000 0.951 37 Q CB -0.531 27.946 28.738 -0.436 0.000 1.026 37 Q HN 0.442 nan 8.270 nan 0.000 0.510 38 R N -1.336 119.030 120.500 -0.223 0.000 3.651 38 R HA -0.240 4.100 4.340 -0.000 0.000 0.292 38 R C 0.599 176.710 176.300 -0.315 0.000 1.161 38 R CA 0.609 56.591 56.100 -0.197 0.000 0.787 38 R CB -2.168 28.053 30.300 -0.131 0.000 1.249 38 R HN 0.274 nan 8.270 nan 0.000 0.476 39 A N -0.066 122.422 122.820 -0.552 0.000 2.288 39 A HA 0.199 4.519 4.320 -0.000 0.000 0.216 39 A C 0.585 177.787 177.584 -0.637 0.000 1.199 39 A CA -0.146 51.435 52.037 -0.759 0.000 0.891 39 A CB 0.506 18.652 19.000 -1.424 0.000 0.923 39 A HN 0.131 nan 8.150 nan 0.000 0.500 40 L N 2.464 123.430 121.223 -0.429 0.000 2.281 40 L HA 0.380 4.720 4.340 -0.000 0.000 0.285 40 L C -0.192 176.618 176.870 -0.099 0.000 1.074 40 L CA -0.700 54.112 54.840 -0.047 0.000 0.817 40 L CB 0.568 42.700 42.059 0.121 0.000 1.168 40 L HN 0.422 nan 8.230 nan 0.000 0.434 41 D N 2.697 123.046 120.400 -0.085 0.000 2.414 41 D HA 0.002 4.641 4.640 -0.000 0.000 0.251 41 D C 0.931 177.133 176.300 -0.162 0.000 1.252 41 D CA 0.233 54.083 54.000 -0.251 0.000 0.999 41 D CB 0.166 40.860 40.800 -0.177 0.000 1.093 41 D HN 0.563 nan 8.370 nan 0.000 0.515 42 Y N -0.993 119.335 120.300 0.047 0.000 2.200 42 Y HA -0.014 4.535 4.550 -0.000 0.000 0.290 42 Y C -0.583 175.351 175.900 0.058 0.000 1.137 42 Y CA 0.588 58.720 58.100 0.053 0.000 1.163 42 Y CB -1.493 36.994 38.460 0.045 0.000 0.988 42 Y HN 0.347 nan 8.280 nan 0.000 0.518 43 P HA -0.104 nan 4.420 nan 0.000 0.220 43 P C 1.674 179.035 177.300 0.101 0.000 1.148 43 P CA 1.839 65.013 63.100 0.124 0.000 0.803 43 P CB -0.230 31.527 31.700 0.095 0.000 0.782 44 G N 0.041 108.904 108.800 0.105 0.000 2.402 44 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 44 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 44 G C 1.507 176.468 174.900 0.102 0.000 1.162 44 G CA 0.503 45.688 45.100 0.141 0.000 0.777 44 G HN 0.294 nan 8.290 nan 0.000 0.539 45 Q N 0.133 119.977 119.800 0.074 0.000 2.119 45 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 45 Q C 2.139 178.029 176.000 -0.183 0.000 0.972 45 Q CA 1.178 56.948 55.803 -0.055 0.000 0.847 45 Q CB -0.066 28.727 28.738 0.092 0.000 0.903 45 Q HN 0.317 nan 8.270 nan 0.000 0.433 46 D N 0.569 121.003 120.400 0.057 0.000 2.104 46 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 46 D C 1.768 178.067 176.300 -0.001 0.000 0.994 46 D CA 1.067 55.136 54.000 0.114 0.000 0.830 46 D CB -0.192 40.674 40.800 0.109 0.000 0.959 46 D HN 0.147 nan 8.370 nan 0.000 0.452 47 R N 0.450 120.927 120.500 -0.038 0.000 2.083 47 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 47 R C 2.498 178.643 176.300 -0.258 0.000 1.137 47 R CA 0.863 56.897 56.100 -0.110 0.000 0.951 47 R CB -0.540 29.718 30.300 -0.070 0.000 0.851 47 R HN 0.209 nan 8.270 nan 0.000 0.434 48 L N 0.320 121.344 121.223 -0.331 0.000 2.012 48 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 48 L C 2.175 178.872 176.870 -0.288 0.000 1.073 48 L CA 1.639 56.236 54.840 -0.406 0.000 0.748 48 L CB -0.439 41.434 42.059 -0.309 0.000 0.891 48 L HN 0.411 nan 8.230 nan 0.000 0.431 49 H N 0.048 119.090 119.070 -0.046 0.000 2.353 49 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 49 H C 2.435 177.735 175.328 -0.046 0.000 1.090 49 H CA 1.537 57.567 56.048 -0.031 0.000 1.327 49 H CB -0.271 29.488 29.762 -0.006 0.000 1.383 49 H HN 0.392 nan 8.280 nan 0.000 0.508 50 R N 0.207 120.728 120.500 0.035 0.000 2.073 50 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 50 R C 2.590 178.866 176.300 -0.040 0.000 1.134 50 R CA 0.709 56.809 56.100 -0.000 0.000 0.952 50 R CB -0.326 29.963 30.300 -0.018 0.000 0.850 50 R HN 0.212 nan 8.270 nan 0.000 0.433 51 L N 1.059 122.220 121.223 -0.104 0.000 2.012 51 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 51 L C 2.355 179.179 176.870 -0.077 0.000 1.073 51 L CA 1.676 56.442 54.840 -0.123 0.000 0.748 51 L CB -0.264 41.652 42.059 -0.239 0.000 0.891 51 L HN 0.075 nan 8.230 nan 0.000 0.431 52 K N 0.220 120.584 120.400 -0.060 0.000 2.032 52 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 52 K C 2.302 178.900 176.600 -0.004 0.000 1.048 52 K CA 1.663 57.938 56.287 -0.020 0.000 0.927 52 K CB -0.352 32.158 32.500 0.018 0.000 0.712 52 K HN 0.126 nan 8.250 nan 0.000 0.441 53 R N 0.667 121.172 120.500 0.008 0.000 2.073 53 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 53 R C 1.962 178.262 176.300 0.000 0.000 1.134 53 R CA 1.945 58.049 56.100 0.008 0.000 0.952 53 R CB -0.139 30.170 30.300 0.015 0.000 0.850 53 R HN 0.169 nan 8.270 nan 0.000 0.433 54 K N 0.280 120.676 120.400 -0.007 0.000 2.026 54 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 54 K C 2.225 178.821 176.600 -0.007 0.000 1.048 54 K CA 1.326 57.608 56.287 -0.007 0.000 0.929 54 K CB -0.145 32.346 32.500 -0.015 0.000 0.713 54 K HN 0.190 nan 8.250 nan 0.000 0.439 55 L N 1.101 122.315 121.223 -0.015 0.000 2.093 55 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 55 L C 2.263 179.132 176.870 -0.001 0.000 1.085 55 L CA 1.183 56.016 54.840 -0.012 0.000 0.755 55 L CB -0.211 41.835 42.059 -0.023 0.000 0.904 55 L HN 0.252 nan 8.230 nan 0.000 0.435 56 E N -0.730 119.469 120.200 -0.001 0.000 2.049 56 E HA -0.284 4.066 4.350 -0.000 0.000 0.198 56 E C 2.282 178.889 176.600 0.011 0.000 1.007 56 E CA 1.743 58.146 56.400 0.005 0.000 0.809 56 E CB -0.161 29.542 29.700 0.004 0.000 0.749 56 E HN 0.344 nan 8.360 nan 0.000 0.450 57 S N 0.357 116.064 115.700 0.010 0.000 2.382 57 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 57 S C 1.917 176.531 174.600 0.023 0.000 1.027 57 S CA 1.044 59.253 58.200 0.014 0.000 0.991 57 S CB -0.046 63.160 63.200 0.011 0.000 0.823 57 S HN 0.147 nan 8.310 nan 0.000 0.469 58 R N -0.009 120.504 120.500 0.022 0.000 2.115 58 R HA 0.139 4.479 4.340 -0.000 0.000 0.226 58 R C 2.254 178.588 176.300 0.056 0.000 1.100 58 R CA 1.466 57.586 56.100 0.033 0.000 0.980 58 R CB -0.377 29.933 30.300 0.017 0.000 0.875 58 R HN 0.476 nan 8.270 nan 0.000 0.445 59 I N 0.734 121.331 120.570 0.044 0.000 2.353 59 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 59 I C 2.142 178.301 176.117 0.071 0.000 1.119 59 I CA 1.265 62.602 61.300 0.061 0.000 1.417 59 I CB -0.053 37.968 38.000 0.034 0.000 1.078 59 I HN 0.093 nan 8.210 nan 0.000 0.421 60 K N 0.120 120.548 120.400 0.046 0.000 2.025 60 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 60 K C 2.099 178.721 176.600 0.037 0.000 1.049 60 K CA 1.859 58.166 56.287 0.034 0.000 0.933 60 K CB -0.220 32.292 32.500 0.020 0.000 0.714 60 K HN 0.229 nan 8.250 nan 0.000 0.438 61 T N -0.345 114.237 114.554 0.046 0.000 2.746 61 T HA -0.174 4.175 4.350 -0.000 0.000 0.267 61 T C 1.664 176.395 174.700 0.052 0.000 1.039 61 T CA 1.629 63.754 62.100 0.043 0.000 1.142 61 T CB -0.327 68.570 68.868 0.050 0.000 0.866 61 T HN 0.354 nan 8.240 nan 0.000 0.444 62 H N 1.153 120.226 119.070 0.005 0.000 2.389 62 H HA 0.140 4.696 4.556 -0.000 0.000 0.299 62 H C 2.159 177.490 175.328 0.006 0.000 1.081 62 H CA 1.461 57.513 56.048 0.007 0.000 1.345 62 H CB -0.229 29.539 29.762 0.009 0.000 1.393 62 H HN 0.348 nan 8.280 nan 0.000 0.520 63 N N -0.332 118.379 118.700 0.018 0.000 2.331 63 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 63 N C 1.313 176.788 175.510 -0.058 0.000 1.019 63 N CA 0.423 53.461 53.050 -0.020 0.000 0.881 63 N CB 0.129 38.636 38.487 0.033 0.000 0.972 63 N HN 0.320 nan 8.380 nan 0.000 0.435 64 K N 0.235 120.608 120.400 -0.045 0.000 2.365 64 K HA 0.073 4.393 4.320 -0.000 0.000 0.199 64 K C 0.814 177.377 176.600 -0.062 0.000 1.045 64 K CA 0.635 56.899 56.287 -0.039 0.000 0.962 64 K CB 0.328 32.816 32.500 -0.019 0.000 0.759 64 K HN 0.040 nan 8.250 nan 0.000 0.469 65 S N 0.292 115.927 115.700 -0.108 0.000 2.572 65 S HA 0.147 4.616 4.470 -0.000 0.000 0.228 65 S C -0.271 174.246 174.600 -0.138 0.000 0.963 65 S CA -0.171 57.960 58.200 -0.114 0.000 0.939 65 S CB 0.357 63.483 63.200 -0.124 0.000 0.804 65 S HN 0.185 nan 8.310 nan 0.000 0.480 66 E N 1.160 121.279 120.200 -0.136 0.000 2.359 66 E HA 0.475 4.825 4.350 -0.000 0.000 0.266 66 E C -2.837 173.726 176.600 -0.061 0.000 0.920 66 E CA -2.385 53.948 56.400 -0.112 0.000 0.788 66 E CB 1.396 31.010 29.700 -0.144 0.000 1.279 66 E HN -0.048 nan 8.360 nan 0.000 0.438 67 P HA -0.068 nan 4.420 nan 0.000 0.270 67 P C 0.489 177.778 177.300 -0.019 0.000 1.227 67 P CA -0.002 63.084 63.100 -0.025 0.000 0.788 67 P CB 0.591 32.281 31.700 -0.017 0.000 0.926 68 E N 1.955 122.147 120.200 -0.013 0.000 2.086 68 E HA -0.300 4.050 4.350 -0.000 0.000 0.205 68 E C 1.197 177.795 176.600 -0.003 0.000 1.027 68 E CA 2.170 58.565 56.400 -0.008 0.000 0.830 68 E CB -0.497 29.200 29.700 -0.006 0.000 0.751 68 E HN 0.618 nan 8.360 nan 0.000 0.456 69 N N -0.326 118.373 118.700 -0.002 0.000 2.515 69 N HA -0.077 4.663 4.740 -0.000 0.000 0.185 69 N C 0.843 176.358 175.510 0.008 0.000 1.109 69 N CA 0.200 53.252 53.050 0.003 0.000 0.903 69 N CB 0.046 38.535 38.487 0.003 0.000 0.969 69 N HN -0.045 nan 8.380 nan 0.000 0.450 70 K N 0.714 121.118 120.400 0.006 0.000 2.814 70 K HA 0.243 4.563 4.320 -0.000 0.000 0.213 70 K C -0.549 176.065 176.600 0.023 0.000 1.113 70 K CA -0.202 56.095 56.287 0.016 0.000 1.145 70 K CB 0.555 33.060 32.500 0.008 0.000 0.948 70 K HN 0.149 nan 8.250 nan 0.000 0.464 71 R N 0.630 121.143 120.500 0.021 0.000 2.670 71 R HA 0.521 4.861 4.340 -0.000 0.000 0.289 71 R C -0.536 175.785 176.300 0.034 0.000 0.965 71 R CA -0.406 55.712 56.100 0.029 0.000 0.899 71 R CB 1.792 32.099 30.300 0.013 0.000 1.173 71 R HN 0.006 nan 8.270 nan 0.000 0.456 72 M N 1.628 121.255 119.600 0.045 0.000 2.271 72 M HA 0.232 4.712 4.480 -0.000 0.000 0.285 72 M C -0.269 176.050 176.300 0.031 0.000 1.059 72 M CA -0.811 54.510 55.300 0.035 0.000 0.940 72 M CB 2.405 35.029 32.600 0.041 0.000 1.636 72 M HN 0.745 nan 8.290 nan 0.000 0.460 73 S N 1.412 117.123 115.700 0.019 0.000 2.580 73 S HA 0.122 4.591 4.470 -0.000 0.000 0.266 73 S C 0.916 175.522 174.600 0.010 0.000 1.354 73 S CA -0.595 57.612 58.200 0.013 0.000 1.008 73 S CB 0.857 64.060 63.200 0.005 0.000 0.898 73 S HN 0.768 nan 8.310 nan 0.000 0.555 74 L N 0.802 122.029 121.223 0.005 0.000 2.043 74 L HA -0.125 4.214 4.340 -0.000 0.000 0.212 74 L C 2.587 179.453 176.870 -0.006 0.000 1.075 74 L CA 2.246 57.085 54.840 -0.001 0.000 0.752 74 L CB -1.179 40.877 42.059 -0.004 0.000 0.891 74 L HN 0.963 nan 8.230 nan 0.000 0.432 75 E N -0.158 120.037 120.200 -0.008 0.000 2.038 75 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 75 E C 2.014 178.608 176.600 -0.010 0.000 1.000 75 E CA 1.956 58.349 56.400 -0.013 0.000 0.803 75 E CB -0.074 29.617 29.700 -0.014 0.000 0.750 75 E HN 0.709 nan 8.360 nan 0.000 0.448 76 E N -0.030 120.168 120.200 -0.004 0.000 2.085 76 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 76 E C 2.317 178.918 176.600 0.002 0.000 0.994 76 E CA 0.973 57.373 56.400 -0.000 0.000 0.801 76 E CB -0.113 29.591 29.700 0.006 0.000 0.743 76 E HN 0.182 nan 8.360 nan 0.000 0.453 77 R N 0.941 121.443 120.500 0.002 0.000 2.092 77 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 77 R C 2.219 178.515 176.300 -0.006 0.000 1.119 77 R CA 1.059 57.160 56.100 0.002 0.000 0.970 77 R CB -0.140 30.161 30.300 0.001 0.000 0.864 77 R HN 0.064 nan 8.270 nan 0.000 0.440 78 K N 0.575 120.967 120.400 -0.013 0.000 2.057 78 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 78 K C 2.184 178.775 176.600 -0.015 0.000 1.049 78 K CA 1.465 57.740 56.287 -0.021 0.000 0.931 78 K CB -0.169 32.318 32.500 -0.022 0.000 0.714 78 K HN 0.139 nan 8.250 nan 0.000 0.440 79 A N 1.283 124.098 122.820 -0.010 0.000 1.933 79 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 79 A C 2.109 179.694 177.584 0.002 0.000 1.175 79 A CA 1.310 53.344 52.037 -0.006 0.000 0.628 79 A CB -0.596 18.401 19.000 -0.006 0.000 0.814 79 A HN 0.187 nan 8.150 nan 0.000 0.444 80 I N -0.378 120.197 120.570 0.007 0.000 2.179 80 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 80 I C 2.686 178.820 176.117 0.029 0.000 1.088 80 I CA 1.276 62.587 61.300 0.020 0.000 1.357 80 I CB -0.567 37.447 38.000 0.023 0.000 1.051 80 I HN 0.392 nan 8.210 nan 0.000 0.409 81 G N 0.068 108.877 108.800 0.016 0.000 2.422 81 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 81 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 81 G C 1.715 176.613 174.900 -0.005 0.000 1.140 81 G CA 0.556 45.663 45.100 0.010 0.000 0.775 81 G HN 0.231 nan 8.290 nan 0.000 0.545 82 V N 0.576 120.483 119.914 -0.011 0.000 2.343 82 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 82 V C 2.705 178.809 176.094 0.017 0.000 1.051 82 V CA 2.218 64.514 62.300 -0.006 0.000 1.036 82 V CB -0.265 31.555 31.823 -0.005 0.000 0.654 82 V HN 0.413 nan 8.190 nan 0.000 0.451 83 K N -0.487 119.928 120.400 0.024 0.000 2.026 83 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 83 K C 2.244 178.877 176.600 0.055 0.000 1.048 83 K CA 1.724 58.031 56.287 0.034 0.000 0.929 83 K CB -0.181 32.336 32.500 0.027 0.000 0.713 83 K HN 0.352 nan 8.250 nan 0.000 0.439 84 M N 0.283 119.928 119.600 0.075 0.000 2.073 84 M HA -0.245 4.235 4.480 -0.000 0.000 0.258 84 M C 2.354 178.730 176.300 0.126 0.000 1.070 84 M CA 1.938 57.306 55.300 0.114 0.000 1.103 84 M CB -0.300 32.415 32.600 0.191 0.000 1.321 84 M HN 0.214 nan 8.290 nan 0.000 0.405 85 M N -0.334 119.336 119.600 0.118 0.000 2.108 85 M HA -0.242 4.238 4.480 -0.000 0.000 0.261 85 M C 2.072 178.401 176.300 0.047 0.000 1.066 85 M CA 1.798 57.154 55.300 0.094 0.000 1.107 85 M CB -0.473 32.140 32.600 0.022 0.000 1.356 85 M HN 0.152 nan 8.290 nan 0.000 0.406 86 K N -0.150 120.278 120.400 0.047 0.000 2.032 86 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 86 K C 1.869 178.508 176.600 0.066 0.000 1.048 86 K CA 1.449 57.768 56.287 0.053 0.000 0.927 86 K CB -0.420 32.115 32.500 0.059 0.000 0.712 86 K HN 0.141 nan 8.250 nan 0.000 0.441 87 V N 1.871 121.830 119.914 0.076 0.000 2.255 87 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 87 V C 2.208 178.359 176.094 0.096 0.000 1.051 87 V CA 1.731 64.096 62.300 0.107 0.000 1.018 87 V CB -0.464 31.414 31.823 0.092 0.000 0.641 87 V HN 0.288 nan 8.190 nan 0.000 0.445 88 L N -0.728 120.503 121.223 0.013 0.000 2.131 88 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 88 L C 1.993 178.620 176.870 -0.406 0.000 1.092 88 L CA 1.335 56.109 54.840 -0.110 0.000 0.759 88 L CB -0.391 41.640 42.059 -0.046 0.000 0.903 88 L HN 0.317 nan 8.230 nan 0.000 0.435 89 L N -0.978 120.078 121.223 -0.278 0.000 2.629 89 L HA 0.093 4.433 4.340 -0.000 0.000 0.230 89 L C -0.153 176.567 176.870 -0.249 0.000 1.151 89 L CA -0.420 54.204 54.840 -0.360 0.000 0.924 89 L CB 0.072 42.045 42.059 -0.143 0.000 1.137 89 L HN 0.106 nan 8.230 nan 0.000 0.457 90 F N -1.492 118.482 119.950 0.039 0.000 3.071 90 F HA -0.251 4.276 4.527 -0.000 0.000 0.295 90 F C 0.248 176.079 175.800 0.052 0.000 0.919 90 F CA 0.609 58.633 58.000 0.039 0.000 1.050 90 F CB -2.647 36.370 39.000 0.029 0.000 1.040 90 F HN 0.108 nan 8.300 nan 0.000 0.692 91 M N -0.628 119.088 119.600 0.193 0.000 2.598 91 M HA 0.346 4.826 4.480 -0.000 0.000 0.317 91 M C 0.311 176.712 176.300 0.168 0.000 1.179 91 M CA -0.963 54.441 55.300 0.173 0.000 0.936 91 M CB 1.666 34.350 32.600 0.142 0.000 1.713 91 M HN 0.054 nan 8.290 nan 0.000 0.460 92 D N 2.987 123.509 120.400 0.203 0.000 2.586 92 D HA -0.007 4.633 4.640 -0.000 0.000 0.234 92 D C -1.520 174.826 176.300 0.076 0.000 1.132 92 D CA -0.543 53.546 54.000 0.148 0.000 0.860 92 D CB 0.861 41.774 40.800 0.188 0.000 1.159 92 D HN 0.220 nan 8.370 nan 0.000 0.490 93 P HA -0.013 nan 4.420 nan 0.000 0.245 93 P C -0.377 176.919 177.300 -0.008 0.000 1.212 93 P CA 0.042 63.161 63.100 0.031 0.000 0.774 93 P CB -0.092 31.631 31.700 0.039 0.000 0.999 94 S N -0.243 115.429 115.700 -0.047 0.000 2.564 94 S HA 0.485 4.955 4.470 -0.000 0.000 0.278 94 S C 0.586 175.131 174.600 -0.093 0.000 1.333 94 S CA -0.720 57.435 58.200 -0.075 0.000 1.048 94 S CB 0.688 63.823 63.200 -0.110 0.000 0.900 94 S HN 0.259 nan 8.310 nan 0.000 0.505 95 A N 2.742 125.522 122.820 -0.066 0.000 2.520 95 A HA 0.582 4.902 4.320 -0.000 0.000 0.235 95 A C 1.290 178.822 177.584 -0.086 0.000 1.065 95 A CA 0.311 52.313 52.037 -0.057 0.000 0.764 95 A CB -1.232 17.746 19.000 -0.037 0.000 1.002 95 A HN 2.544 nan 8.150 nan 0.000 0.502 96 G N 0.139 108.899 108.800 -0.067 0.000 2.828 96 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.463 96 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.463 96 G C 0.600 175.422 174.900 -0.130 0.000 1.394 96 G CA 0.067 45.129 45.100 -0.063 0.000 0.862 96 G HN 1.690 nan 8.290 nan 0.000 0.540 97 I N 0.456 120.977 120.570 -0.082 0.000 3.059 97 I HA 0.150 4.320 4.170 -0.000 0.000 0.270 97 I C 1.233 177.237 176.117 -0.188 0.000 1.238 97 I CA 0.645 61.893 61.300 -0.087 0.000 1.478 97 I CB -0.231 37.792 38.000 0.038 0.000 1.097 97 I HN 0.575 nan 8.210 nan 0.000 0.455 98 E N 0.047 120.151 120.200 -0.160 0.000 2.349 98 E HA 0.384 4.733 4.350 -0.000 0.000 0.265 98 E C 0.727 177.173 176.600 -0.256 0.000 1.064 98 E CA 0.502 56.812 56.400 -0.148 0.000 0.886 98 E CB 0.800 30.455 29.700 -0.076 0.000 1.036 98 E HN 0.336 nan 8.360 nan 0.000 0.413 99 G N 1.744 110.430 108.800 -0.190 0.000 2.192 99 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.193 99 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.193 99 G C -0.056 174.765 174.900 -0.131 0.000 0.999 99 G CA -0.727 44.273 45.100 -0.166 0.000 0.659 99 G HN 0.445 nan 8.290 nan 0.000 0.503 100 F N 1.895 121.840 119.950 -0.008 0.000 2.563 100 F HA 0.429 4.956 4.527 -0.000 0.000 0.363 100 F C 1.029 176.809 175.800 -0.034 0.000 1.123 100 F CA -0.438 57.554 58.000 -0.015 0.000 1.307 100 F CB 0.596 39.586 39.000 -0.016 0.000 1.115 100 F HN -0.035 nan 8.300 nan 0.000 0.592 101 E N 3.410 123.721 120.200 0.185 0.000 2.318 101 E HA 0.156 4.506 4.350 -0.000 0.000 0.265 101 E C -1.218 175.351 176.600 -0.052 0.000 1.069 101 E CA -1.988 54.440 56.400 0.046 0.000 0.893 101 E CB -0.065 29.662 29.700 0.044 0.000 1.076 101 E HN 0.297 nan 8.360 nan 0.000 0.414 102 P HA -0.081 nan 4.420 nan 0.000 0.216 102 P C -0.116 176.875 177.300 -0.515 0.000 1.153 102 P CA 1.436 64.230 63.100 -0.509 0.000 0.848 102 P CB 0.137 31.277 31.700 -0.934 0.000 0.787 103 Y N 0.000 120.310 120.300 0.017 0.000 2.660 103 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 103 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 103 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 103 Y HN 0.000 nan 8.280 nan 0.000 0.758