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 2z4m_1_O DATA FIRST_RESID 2 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.552 174.600 -0.080 0.000 1.055 2 S CA 0.000 58.167 58.200 -0.056 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 3 L N 2.421 123.606 121.223 -0.064 0.000 2.309 3 L HA 0.791 5.131 4.340 0.000 0.000 0.261 3 L C -0.658 176.180 176.870 -0.053 0.000 1.021 3 L CA -0.281 54.515 54.840 -0.073 0.000 0.823 3 L CB 1.897 43.928 42.059 -0.046 0.000 1.366 3 L HN 0.649 nan 8.230 nan 0.000 0.423 4 S N -0.340 115.331 115.700 -0.049 0.000 2.505 4 S HA 0.191 4.661 4.470 0.000 0.000 0.276 4 S C 1.202 175.796 174.600 -0.011 0.000 1.274 4 S CA 0.089 58.272 58.200 -0.028 0.000 1.053 4 S CB 0.454 63.642 63.200 -0.020 0.000 0.919 4 S HN 0.861 nan 8.310 nan 0.000 0.490 5 T N 1.087 115.636 114.554 -0.008 0.000 2.653 5 T HA -0.301 4.049 4.350 0.000 0.000 0.268 5 T C 1.431 176.135 174.700 0.006 0.000 1.035 5 T CA 1.733 63.833 62.100 -0.001 0.000 1.154 5 T CB -0.821 68.046 68.868 -0.001 0.000 0.862 5 T HN 0.758 nan 8.240 nan 0.000 0.441 6 E N 2.363 122.567 120.200 0.007 0.000 2.019 6 E HA -0.149 4.201 4.350 0.000 0.000 0.208 6 E C 2.488 179.100 176.600 0.020 0.000 1.030 6 E CA 1.753 58.161 56.400 0.012 0.000 0.856 6 E CB -1.047 28.660 29.700 0.012 0.000 0.781 6 E HN 0.549 nan 8.360 nan 0.000 0.471 7 A N -0.310 122.523 122.820 0.022 0.000 2.032 7 A HA -0.244 4.076 4.320 0.000 0.000 0.221 7 A C 2.372 179.980 177.584 0.040 0.000 1.165 7 A CA 2.331 54.389 52.037 0.035 0.000 0.645 7 A CB -1.221 17.799 19.000 0.034 0.000 0.807 7 A HN 0.461 nan 8.150 nan 0.000 0.453 8 T N 0.374 114.944 114.554 0.027 0.000 2.545 8 T HA -0.057 4.293 4.350 0.000 0.000 0.261 8 T C 2.308 177.033 174.700 0.041 0.000 1.097 8 T CA 2.024 64.142 62.100 0.029 0.000 1.189 8 T CB -0.782 68.094 68.868 0.015 0.000 0.863 8 T HN 0.663 nan 8.240 nan 0.000 0.405 9 A N 1.696 124.535 122.820 0.031 0.000 1.917 9 A HA -0.227 4.093 4.320 0.000 0.000 0.219 9 A C 2.139 179.748 177.584 0.042 0.000 1.182 9 A CA 2.535 54.592 52.037 0.033 0.000 0.633 9 A CB -0.728 18.285 19.000 0.022 0.000 0.819 9 A HN 0.468 nan 8.150 nan 0.000 0.448 10 K N 0.193 120.618 120.400 0.041 0.000 2.000 10 K HA -0.159 4.161 4.320 0.000 0.000 0.218 10 K C 1.752 178.393 176.600 0.070 0.000 1.053 10 K CA 2.216 58.529 56.287 0.043 0.000 0.946 10 K CB -0.679 31.846 32.500 0.042 0.000 0.723 10 K HN 0.464 nan 8.250 nan 0.000 0.446 11 I N 0.052 120.689 120.570 0.113 0.000 2.394 11 I HA -0.197 3.973 4.170 0.000 0.000 0.251 11 I C 1.540 177.812 176.117 0.258 0.000 1.136 11 I CA 0.820 62.253 61.300 0.222 0.000 1.425 11 I CB 0.077 38.207 38.000 0.217 0.000 1.079 11 I HN 0.060 nan 8.210 nan 0.000 0.425 12 V N 0.274 120.277 119.914 0.148 0.000 2.282 12 V HA -0.314 3.806 4.120 0.000 0.000 0.249 12 V C 2.522 178.686 176.094 0.116 0.000 1.057 12 V CA 2.362 64.739 62.300 0.128 0.000 1.032 12 V CB -0.772 31.095 31.823 0.073 0.000 0.645 12 V HN 0.445 nan 8.190 nan 0.000 0.447 13 S N -1.207 114.533 115.700 0.066 0.000 2.406 13 S HA -0.122 4.348 4.470 0.000 0.000 0.228 13 S C 1.832 176.408 174.600 -0.040 0.000 1.020 13 S CA 0.763 58.974 58.200 0.019 0.000 0.965 13 S CB -0.224 62.976 63.200 0.000 0.000 0.798 13 S HN 0.642 nan 8.310 nan 0.000 0.488 14 E N -0.688 119.463 120.200 -0.082 0.000 2.472 14 E HA -0.047 4.303 4.350 0.000 0.000 0.200 14 E C 0.238 176.358 176.600 -0.801 0.000 1.046 14 E CA 0.811 56.969 56.400 -0.404 0.000 0.871 14 E CB 0.102 29.533 29.700 -0.449 0.000 0.806 14 E HN 0.565 nan 8.360 nan 0.000 0.533 15 F N -1.773 118.185 119.950 0.013 0.000 2.897 15 F HA 0.210 4.737 4.527 -0.000 0.000 0.364 15 F C 1.222 177.032 175.800 0.018 0.000 0.940 15 F CA -0.355 57.654 58.000 0.015 0.000 1.106 15 F CB 0.007 39.017 39.000 0.018 0.000 1.034 15 F HN -0.171 nan 8.300 nan 0.000 0.583 16 G N 1.509 110.413 108.800 0.173 0.000 2.484 16 G HA2 0.081 4.041 3.960 0.000 0.000 0.235 16 G HA3 0.081 4.041 3.960 0.000 0.000 0.235 16 G C 0.849 175.792 174.900 0.072 0.000 1.282 16 G CA -0.385 44.781 45.100 0.109 0.000 0.857 16 G HN 0.047 nan 8.290 nan 0.000 0.571 17 R N 1.049 121.587 120.500 0.064 0.000 2.303 17 R HA -0.040 4.300 4.340 0.000 0.000 0.225 17 R C 0.696 177.014 176.300 0.030 0.000 1.114 17 R CA 1.674 57.802 56.100 0.047 0.000 1.007 17 R CB -0.428 29.899 30.300 0.045 0.000 0.861 17 R HN 0.897 nan 8.270 nan 0.000 0.471 18 D N -2.705 117.712 120.400 0.028 0.000 2.289 18 D HA 0.213 4.853 4.640 0.000 0.000 0.051 18 D C -1.036 175.274 176.300 0.016 0.000 1.458 18 D CA -0.155 53.855 54.000 0.017 0.000 0.899 18 D CB -0.036 40.774 40.800 0.016 0.000 3.034 18 D HN 0.040 nan 8.370 nan 0.000 0.204 19 A N -0.661 122.170 122.820 0.018 0.000 2.488 19 A HA 0.686 5.006 4.320 0.000 0.000 0.298 19 A C -0.469 177.126 177.584 0.019 0.000 1.044 19 A CA 0.150 52.197 52.037 0.017 0.000 0.693 19 A CB 1.253 20.259 19.000 0.010 0.000 1.272 19 A HN 0.791 nan 8.150 nan 0.000 0.402 20 N N 1.124 119.837 118.700 0.021 0.000 2.747 20 N HA -0.164 4.576 4.740 0.000 0.000 0.249 20 N C 0.045 175.568 175.510 0.022 0.000 1.107 20 N CA 1.585 54.647 53.050 0.020 0.000 0.707 20 N CB -0.553 37.942 38.487 0.015 0.000 1.054 20 N HN 0.801 nan 8.380 nan 0.000 0.555 21 D N -1.371 119.046 120.400 0.028 0.000 2.755 21 D HA 0.049 4.689 4.640 0.000 0.000 0.257 21 D C -0.341 175.979 176.300 0.034 0.000 1.291 21 D CA 0.080 54.097 54.000 0.030 0.000 0.836 21 D CB -0.675 40.145 40.800 0.033 0.000 1.059 21 D HN 0.397 nan 8.370 nan 0.000 0.486 22 T N -1.932 112.641 114.554 0.031 0.000 2.708 22 T HA 0.352 4.702 4.350 0.000 0.000 0.271 22 T C 1.216 175.931 174.700 0.025 0.000 0.985 22 T CA 0.505 62.624 62.100 0.031 0.000 1.229 22 T CB 0.686 69.568 68.868 0.024 0.000 0.934 22 T HN 0.418 nan 8.240 nan 0.000 0.522 23 G N 2.066 110.884 108.800 0.029 0.000 3.468 23 G HA2 -0.029 3.931 3.960 0.000 0.000 0.219 23 G HA3 -0.029 3.931 3.960 0.000 0.000 0.219 23 G C 0.219 175.139 174.900 0.033 0.000 0.968 23 G CA -0.075 45.038 45.100 0.022 0.000 0.851 23 G HN 1.115 nan 8.290 nan 0.000 0.524 24 S N 1.602 117.331 115.700 0.048 0.000 2.546 24 S HA 0.352 4.822 4.470 0.000 0.000 0.290 24 S C 2.082 176.725 174.600 0.073 0.000 1.290 24 S CA 1.283 59.523 58.200 0.066 0.000 1.069 24 S CB 0.571 63.816 63.200 0.075 0.000 0.846 24 S HN 0.594 nan 8.310 nan 0.000 0.495 25 T N 4.888 119.502 114.554 0.100 0.000 2.624 25 T HA -0.267 4.083 4.350 0.000 0.000 0.266 25 T C 1.477 176.227 174.700 0.083 0.000 1.050 25 T CA 2.376 64.548 62.100 0.120 0.000 1.163 25 T CB -0.791 68.199 68.868 0.203 0.000 0.861 25 T HN 0.855 nan 8.240 nan 0.000 0.443 26 E N 0.571 120.822 120.200 0.086 0.000 2.038 26 E HA -0.116 4.234 4.350 0.000 0.000 0.195 26 E C 2.468 179.078 176.600 0.016 0.000 1.000 26 E CA 1.314 57.752 56.400 0.064 0.000 0.803 26 E CB -0.566 29.207 29.700 0.121 0.000 0.750 26 E HN 0.304 nan 8.360 nan 0.000 0.448 27 V N 1.829 121.781 119.914 0.062 0.000 2.220 27 V HA -0.370 3.750 4.120 0.000 0.000 0.250 27 V C 2.433 178.518 176.094 -0.015 0.000 1.056 27 V CA 2.240 64.571 62.300 0.052 0.000 1.016 27 V CB -0.840 31.026 31.823 0.070 0.000 0.639 27 V HN 0.307 nan 8.190 nan 0.000 0.446 28 Q N -0.471 119.329 119.800 -0.000 0.000 1.998 28 Q HA -0.245 4.095 4.340 0.000 0.000 0.209 28 Q C 2.340 178.313 176.000 -0.044 0.000 1.002 28 Q CA 2.463 58.258 55.803 -0.014 0.000 0.858 28 Q CB -0.735 28.003 28.738 0.001 0.000 0.932 28 Q HN 0.559 nan 8.270 nan 0.000 0.416 29 V N 1.357 121.244 119.914 -0.045 0.000 2.252 29 V HA -0.392 3.728 4.120 0.000 0.000 0.255 29 V C 2.388 178.394 176.094 -0.148 0.000 1.071 29 V CA 2.196 64.453 62.300 -0.071 0.000 1.050 29 V CB -1.294 30.494 31.823 -0.059 0.000 0.654 29 V HN 0.514 nan 8.190 nan 0.000 0.448 30 A N -0.500 122.157 122.820 -0.272 0.000 1.859 30 A HA -0.225 4.095 4.320 0.000 0.000 0.217 30 A C 2.233 179.700 177.584 -0.194 0.000 1.198 30 A CA 2.315 54.099 52.037 -0.422 0.000 0.629 30 A CB -0.735 17.788 19.000 -0.795 0.000 0.830 30 A HN 0.487 nan 8.150 nan 0.000 0.446 31 L N -0.671 120.485 121.223 -0.111 0.000 1.997 31 L HA -0.254 4.086 4.340 0.000 0.000 0.216 31 L C 2.659 179.508 176.870 -0.035 0.000 1.074 31 L CA 1.250 56.064 54.840 -0.044 0.000 0.763 31 L CB -0.599 41.448 42.059 -0.020 0.000 0.890 31 L HN 0.365 nan 8.230 nan 0.000 0.434 32 L N -0.435 120.765 121.223 -0.038 0.000 1.971 32 L HA -0.237 4.103 4.340 0.000 0.000 0.215 32 L C 2.691 179.552 176.870 -0.015 0.000 1.072 32 L CA 2.538 57.366 54.840 -0.020 0.000 0.758 32 L CB -1.964 40.084 42.059 -0.019 0.000 0.889 32 L HN 0.370 nan 8.230 nan 0.000 0.433 33 T N 0.274 114.806 114.554 -0.038 0.000 2.714 33 T HA -0.252 4.098 4.350 0.000 0.000 0.268 33 T C 1.895 176.598 174.700 0.005 0.000 1.036 33 T CA 1.375 63.459 62.100 -0.027 0.000 1.148 33 T CB -0.451 68.378 68.868 -0.065 0.000 0.856 33 T HN 0.460 nan 8.240 nan 0.000 0.462 34 A N 2.102 124.923 122.820 0.002 0.000 1.873 34 A HA -0.268 4.052 4.320 0.000 0.000 0.211 34 A C 2.292 179.921 177.584 0.075 0.000 1.218 34 A CA 2.127 54.187 52.037 0.038 0.000 0.659 34 A CB -1.165 17.848 19.000 0.022 0.000 0.853 34 A HN 0.531 nan 8.150 nan 0.000 0.466 35 Q N -0.523 119.306 119.800 0.049 0.000 2.133 35 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 35 Q C 1.980 178.055 176.000 0.125 0.000 0.991 35 Q CA 1.789 57.632 55.803 0.066 0.000 0.867 35 Q CB -0.503 28.250 28.738 0.025 0.000 0.911 35 Q HN 0.642 nan 8.270 nan 0.000 0.417 36 I N 1.130 121.750 120.570 0.084 0.000 2.113 36 I HA -0.340 3.830 4.170 0.000 0.000 0.242 36 I C 1.910 178.087 176.117 0.099 0.000 1.064 36 I CA 1.731 63.077 61.300 0.076 0.000 1.320 36 I CB -1.183 36.837 38.000 0.032 0.000 1.028 36 I HN 0.412 nan 8.210 nan 0.000 0.406 37 N N -0.947 117.809 118.700 0.093 0.000 2.080 37 N HA -0.225 4.515 4.740 0.000 0.000 0.189 37 N C 2.081 177.672 175.510 0.134 0.000 1.036 37 N CA 0.775 53.879 53.050 0.090 0.000 0.846 37 N CB -0.127 38.400 38.487 0.067 0.000 1.015 37 N HN 0.399 nan 8.380 nan 0.000 0.423 38 H N 1.438 120.549 119.070 0.068 0.000 2.319 38 H HA -0.105 4.451 4.556 0.000 0.000 0.299 38 H C 2.089 177.492 175.328 0.125 0.000 1.092 38 H CA 1.283 57.379 56.048 0.079 0.000 1.302 38 H CB -0.263 29.536 29.762 0.061 0.000 1.373 38 H HN 0.091 nan 8.280 nan 0.000 0.497 39 L N 1.544 123.022 121.223 0.425 0.000 2.137 39 L HA -0.250 4.090 4.340 0.000 0.000 0.213 39 L C 2.839 179.981 176.870 0.454 0.000 1.085 39 L CA 1.585 56.711 54.840 0.475 0.000 0.760 39 L CB -0.753 41.605 42.059 0.499 0.000 0.893 39 L HN 0.387 nan 8.230 nan 0.000 0.434 40 Q N -1.205 118.764 119.800 0.281 0.000 2.112 40 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 40 Q C 2.280 178.365 176.000 0.142 0.000 0.987 40 Q CA 1.490 57.410 55.803 0.195 0.000 0.858 40 Q CB -0.656 28.137 28.738 0.091 0.000 0.905 40 Q HN 0.662 nan 8.270 nan 0.000 0.420 41 G N 0.536 109.378 108.800 0.069 0.000 2.469 41 G HA2 -0.355 3.605 3.960 0.000 0.000 0.219 41 G HA3 -0.355 3.605 3.960 0.000 0.000 0.219 41 G C 1.131 176.081 174.900 0.082 0.000 1.150 41 G CA 1.609 46.717 45.100 0.012 0.000 0.763 41 G HN 0.495 nan 8.290 nan 0.000 0.561 42 H N -0.324 118.771 119.070 0.041 0.000 2.333 42 H HA 0.100 4.656 4.556 0.000 0.000 0.302 42 H C 2.156 177.469 175.328 -0.024 0.000 1.075 42 H CA 1.259 57.290 56.048 -0.027 0.000 1.348 42 H CB -0.605 29.059 29.762 -0.164 0.000 1.393 42 H HN 0.308 nan 8.280 nan 0.000 0.509 43 F N 0.805 120.471 119.950 -0.475 0.000 2.216 43 F HA -0.048 4.479 4.527 0.000 0.000 0.300 43 F C 2.791 178.485 175.800 -0.176 0.000 1.085 43 F CA 0.983 58.715 58.000 -0.445 0.000 1.326 43 F CB -0.515 38.352 39.000 -0.222 0.000 1.027 43 F HN 0.403 nan 8.300 nan 0.000 0.497 44 A N -0.817 122.054 122.820 0.085 0.000 2.076 44 A HA -0.169 4.151 4.320 0.000 0.000 0.220 44 A C 1.090 178.696 177.584 0.037 0.000 1.160 44 A CA 1.151 53.223 52.037 0.058 0.000 0.653 44 A CB -0.557 18.470 19.000 0.044 0.000 0.801 44 A HN 0.421 nan 8.150 nan 0.000 0.455 45 E N -3.335 116.894 120.200 0.047 0.000 2.264 45 E HA 0.462 4.812 4.350 0.000 0.000 0.260 45 E C 0.451 177.128 176.600 0.130 0.000 0.961 45 E CA -0.488 55.946 56.400 0.056 0.000 0.834 45 E CB 0.687 30.450 29.700 0.106 0.000 1.230 45 E HN 0.449 nan 8.360 nan 0.000 0.412 46 H N 1.187 120.214 119.070 -0.072 0.000 4.702 46 H HA -0.348 4.208 4.556 0.000 0.000 0.069 46 H C 0.931 176.208 175.328 -0.085 0.000 0.593 46 H CA 2.101 58.102 56.048 -0.078 0.000 1.050 46 H CB -1.059 28.648 29.762 -0.092 0.000 0.788 46 H HN 0.754 nan 8.280 nan 0.000 0.820 47 K N -2.183 118.250 120.400 0.054 0.000 7.382 47 K HA -0.309 4.011 4.320 0.000 0.000 0.476 47 K C 0.684 177.255 176.600 -0.048 0.000 0.371 47 K CA 2.044 58.360 56.287 0.049 0.000 1.942 47 K CB -1.122 31.402 32.500 0.040 0.000 0.717 47 K HN 0.419 nan 8.250 nan 0.000 0.835 48 K N 1.459 121.782 120.400 -0.128 0.000 2.632 48 K HA -0.045 4.275 4.320 0.000 0.000 0.196 48 K C 0.356 176.694 176.600 -0.437 0.000 1.023 48 K CA 0.641 56.681 56.287 -0.412 0.000 1.098 48 K CB -0.019 32.379 32.500 -0.169 0.000 0.862 48 K HN 0.224 nan 8.250 nan 0.000 0.504 49 D N 1.050 121.346 120.400 -0.174 0.000 3.038 49 D HA -0.032 4.608 4.640 0.000 0.000 0.243 49 D C 1.106 177.492 176.300 0.143 0.000 1.245 49 D CA -0.044 53.946 54.000 -0.017 0.000 0.871 49 D CB -0.059 40.722 40.800 -0.031 0.000 1.089 49 D HN 0.165 nan 8.370 nan 0.000 0.464 50 H N 0.306 119.530 119.070 0.256 0.000 2.272 50 H HA -0.224 4.332 4.556 0.000 0.000 0.289 50 H C 1.394 176.854 175.328 0.221 0.000 1.100 50 H CA 1.875 58.054 56.048 0.220 0.000 1.209 50 H CB -0.644 29.209 29.762 0.152 0.000 1.348 50 H HN 0.499 nan 8.280 nan 0.000 0.481 51 H N 0.147 119.355 119.070 0.229 0.000 2.362 51 H HA -0.110 4.446 4.556 0.000 0.000 0.294 51 H C 2.541 177.965 175.328 0.159 0.000 1.113 51 H CA 1.730 57.868 56.048 0.152 0.000 1.253 51 H CB -0.267 29.556 29.762 0.101 0.000 1.363 51 H HN 0.198 nan 8.280 nan 0.000 0.494 52 S N -0.466 115.428 115.700 0.323 0.000 2.406 52 S HA -0.111 4.359 4.470 0.000 0.000 0.228 52 S C 2.125 177.024 174.600 0.498 0.000 1.020 52 S CA 0.960 59.353 58.200 0.321 0.000 0.965 52 S CB -0.026 63.304 63.200 0.217 0.000 0.798 52 S HN 0.290 nan 8.310 nan 0.000 0.488 53 R N 2.147 122.964 120.500 0.528 0.000 2.096 53 R HA -0.012 4.328 4.340 0.000 0.000 0.240 53 R C 2.293 178.645 176.300 0.087 0.000 1.139 53 R CA 1.414 57.650 56.100 0.226 0.000 0.952 53 R CB -0.410 29.987 30.300 0.162 0.000 0.854 53 R HN 0.130 nan 8.270 nan 0.000 0.436 54 R N -0.434 120.130 120.500 0.108 0.000 2.134 54 R HA -0.149 4.191 4.340 0.000 0.000 0.248 54 R C 2.139 178.470 176.300 0.051 0.000 1.143 54 R CA 1.946 58.075 56.100 0.048 0.000 0.957 54 R CB -1.105 29.216 30.300 0.034 0.000 0.867 54 R HN 0.545 nan 8.270 nan 0.000 0.441 55 G N 1.054 109.913 108.800 0.098 0.000 2.433 55 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 55 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 55 G C 1.444 176.386 174.900 0.070 0.000 1.186 55 G CA 0.617 45.769 45.100 0.087 0.000 0.779 55 G HN 0.293 nan 8.290 nan 0.000 0.543 56 L N 0.062 121.340 121.223 0.091 0.000 2.021 56 L HA -0.091 4.249 4.340 0.000 0.000 0.215 56 L C 2.632 179.476 176.870 -0.044 0.000 1.074 56 L CA 1.658 56.503 54.840 0.009 0.000 0.760 56 L CB -0.634 41.295 42.059 -0.217 0.000 0.889 56 L HN 0.163 nan 8.230 nan 0.000 0.433 57 L N -0.582 120.606 121.223 -0.059 0.000 2.017 57 L HA -0.167 4.173 4.340 0.000 0.000 0.208 57 L C 2.771 179.627 176.870 -0.024 0.000 1.073 57 L CA 1.776 56.585 54.840 -0.052 0.000 0.745 57 L CB -0.833 41.196 42.059 -0.051 0.000 0.894 57 L HN 0.294 nan 8.230 nan 0.000 0.432 58 R N -0.272 120.222 120.500 -0.009 0.000 2.112 58 R HA -0.246 4.094 4.340 0.000 0.000 0.242 58 R C 2.279 178.577 176.300 -0.003 0.000 1.137 58 R CA 2.469 58.567 56.100 -0.003 0.000 0.944 58 R CB -0.295 30.008 30.300 0.005 0.000 0.857 58 R HN 0.411 nan 8.270 nan 0.000 0.435 59 M N -0.705 118.897 119.600 0.003 0.000 2.117 59 M HA -0.124 4.356 4.480 0.000 0.000 0.262 59 M C 2.232 178.530 176.300 -0.003 0.000 1.065 59 M CA 1.598 56.900 55.300 0.003 0.000 1.114 59 M CB -0.793 31.815 32.600 0.014 0.000 1.361 59 M HN -0.047 nan 8.290 nan 0.000 0.408 60 V N 2.087 121.995 119.914 -0.010 0.000 2.220 60 V HA -0.295 3.825 4.120 0.000 0.000 0.246 60 V C 3.068 179.158 176.094 -0.008 0.000 1.049 60 V CA 2.735 65.026 62.300 -0.014 0.000 1.003 60 V CB -1.064 30.741 31.823 -0.030 0.000 0.634 60 V HN 0.763 nan 8.190 nan 0.000 0.444 61 S N -0.501 115.192 115.700 -0.011 0.000 2.370 61 S HA -0.369 4.101 4.470 0.000 0.000 0.226 61 S C 2.009 176.607 174.600 -0.003 0.000 1.033 61 S CA 2.116 60.312 58.200 -0.007 0.000 1.011 61 S CB -0.668 62.525 63.200 -0.011 0.000 0.852 61 S HN 0.672 nan 8.310 nan 0.000 0.457 62 Q N 1.221 121.019 119.800 -0.004 0.000 2.170 62 Q HA -0.164 4.176 4.340 0.000 0.000 0.203 62 Q C 2.476 178.478 176.000 0.003 0.000 0.976 62 Q CA 1.403 57.203 55.803 -0.004 0.000 0.858 62 Q CB -0.143 28.591 28.738 -0.006 0.000 0.907 62 Q HN 0.744 nan 8.270 nan 0.000 0.433 63 R N -0.109 120.394 120.500 0.006 0.000 2.073 63 R HA -0.190 4.150 4.340 0.000 0.000 0.234 63 R C 2.267 178.586 176.300 0.031 0.000 1.134 63 R CA 1.528 57.636 56.100 0.014 0.000 0.952 63 R CB -0.108 30.197 30.300 0.007 0.000 0.850 63 R HN 0.025 nan 8.270 nan 0.000 0.433 64 R N 1.088 121.604 120.500 0.027 0.000 2.103 64 R HA -0.135 4.205 4.340 0.000 0.000 0.234 64 R C 2.019 178.341 176.300 0.036 0.000 1.132 64 R CA 2.383 58.504 56.100 0.035 0.000 0.925 64 R CB -0.268 30.045 30.300 0.021 0.000 0.842 64 R HN 0.261 nan 8.270 nan 0.000 0.430 65 K N 0.069 120.484 120.400 0.024 0.000 2.173 65 K HA -0.171 4.149 4.320 0.000 0.000 0.207 65 K C 1.952 178.586 176.600 0.058 0.000 1.046 65 K CA 1.284 57.587 56.287 0.027 0.000 0.929 65 K CB -0.251 32.253 32.500 0.007 0.000 0.720 65 K HN 0.142 nan 8.250 nan 0.000 0.453 66 L N 0.808 122.066 121.223 0.058 0.000 1.988 66 L HA -0.128 4.212 4.340 0.000 0.000 0.207 66 L C 2.332 179.291 176.870 0.148 0.000 1.071 66 L CA 1.557 56.456 54.840 0.098 0.000 0.744 66 L CB -0.846 41.251 42.059 0.063 0.000 0.893 66 L HN 0.263 nan 8.230 nan 0.000 0.433 67 L N -0.332 120.963 121.223 0.119 0.000 2.012 67 L HA -0.287 4.053 4.340 0.000 0.000 0.210 67 L C 2.235 179.095 176.870 -0.018 0.000 1.073 67 L CA 1.556 56.490 54.840 0.157 0.000 0.748 67 L CB -0.690 41.520 42.059 0.252 0.000 0.891 67 L HN 0.288 nan 8.230 nan 0.000 0.431 68 D N -0.924 119.458 120.400 -0.030 0.000 2.116 68 D HA -0.272 4.368 4.640 0.000 0.000 0.193 68 D C 1.864 178.108 176.300 -0.093 0.000 0.998 68 D CA 1.487 55.420 54.000 -0.112 0.000 0.836 68 D CB -0.282 40.498 40.800 -0.032 0.000 0.951 68 D HN 0.337 nan 8.370 nan 0.000 0.449 69 Y N 1.008 121.254 120.300 -0.090 0.000 2.145 69 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 69 Y C 2.022 177.881 175.900 -0.068 0.000 1.145 69 Y CA 1.062 59.123 58.100 -0.066 0.000 1.148 69 Y CB -0.485 37.955 38.460 -0.033 0.000 0.981 69 Y HN -0.039 nan 8.280 nan 0.000 0.507 70 L N 1.803 122.925 121.223 -0.167 0.000 1.956 70 L HA -0.284 4.056 4.340 0.000 0.000 0.216 70 L C 2.477 179.190 176.870 -0.261 0.000 1.073 70 L CA 2.685 57.404 54.840 -0.202 0.000 0.762 70 L CB -1.419 40.683 42.059 0.073 0.000 0.889 70 L HN 0.423 nan 8.230 nan 0.000 0.433 71 K N 0.269 120.463 120.400 -0.344 0.000 2.127 71 K HA -0.235 4.085 4.320 0.000 0.000 0.208 71 K C 2.025 178.459 176.600 -0.276 0.000 1.047 71 K CA 1.568 57.608 56.287 -0.412 0.000 0.927 71 K CB -0.223 31.703 32.500 -0.957 0.000 0.716 71 K HN 0.434 nan 8.250 nan 0.000 0.450 72 R N 0.283 120.604 120.500 -0.299 0.000 2.062 72 R HA -0.026 4.314 4.340 0.000 0.000 0.231 72 R C 2.358 178.512 176.300 -0.242 0.000 1.136 72 R CA 1.104 57.065 56.100 -0.232 0.000 0.948 72 R CB -0.203 29.980 30.300 -0.195 0.000 0.845 72 R HN 0.089 nan 8.270 nan 0.000 0.430 73 K N 0.175 120.336 120.400 -0.398 0.000 2.432 73 K HA -0.001 4.319 4.320 0.000 0.000 0.196 73 K C -0.009 176.474 176.600 -0.196 0.000 1.038 73 K CA 0.520 56.609 56.287 -0.331 0.000 0.986 73 K CB 0.137 32.307 32.500 -0.551 0.000 0.782 73 K HN 0.188 nan 8.250 nan 0.000 0.485 74 D N -0.363 119.935 120.400 -0.170 0.000 2.229 74 D HA -0.019 4.621 4.640 0.000 0.000 0.209 74 D C 0.682 176.966 176.300 -0.025 0.000 1.295 74 D CA -0.033 53.922 54.000 -0.075 0.000 0.913 74 D CB 0.620 41.389 40.800 -0.051 0.000 1.581 74 D HN -0.314 nan 8.370 nan 0.000 0.502 75 V N 2.572 122.481 119.914 -0.009 0.000 2.392 75 V HA -0.226 3.894 4.120 0.000 0.000 0.249 75 V C 2.700 178.861 176.094 0.111 0.000 1.059 75 V CA 2.322 64.658 62.300 0.060 0.000 1.051 75 V CB -0.811 31.036 31.823 0.040 0.000 0.658 75 V HN 0.627 nan 8.190 nan 0.000 0.455 76 A N 0.599 123.454 122.820 0.058 0.000 1.842 76 A HA -0.280 4.040 4.320 0.000 0.000 0.217 76 A C 2.398 180.019 177.584 0.061 0.000 1.206 76 A CA 2.286 54.352 52.037 0.050 0.000 0.630 76 A CB -0.688 18.329 19.000 0.029 0.000 0.839 76 A HN 0.468 nan 8.150 nan 0.000 0.447 77 R N -2.167 118.370 120.500 0.063 0.000 2.133 77 R HA -0.220 4.120 4.340 0.000 0.000 0.247 77 R C 2.144 178.501 176.300 0.096 0.000 1.151 77 R CA 1.901 58.044 56.100 0.071 0.000 0.971 77 R CB -0.710 29.631 30.300 0.068 0.000 0.866 77 R HN 0.742 nan 8.270 nan 0.000 0.447 78 Y N 2.057 122.352 120.300 -0.007 0.000 2.049 78 Y HA -0.297 4.253 4.550 0.000 0.000 0.277 78 Y C 2.704 178.605 175.900 0.003 0.000 1.143 78 Y CA 2.215 60.311 58.100 -0.007 0.000 1.115 78 Y CB -0.949 37.498 38.460 -0.022 0.000 0.975 78 Y HN 0.169 nan 8.280 nan 0.000 0.487 79 T N -1.182 113.296 114.554 -0.126 0.000 2.685 79 T HA -0.318 4.032 4.350 0.000 0.000 0.268 79 T C 1.689 176.291 174.700 -0.163 0.000 1.034 79 T CA 2.114 64.087 62.100 -0.211 0.000 1.149 79 T CB -0.715 68.132 68.868 -0.034 0.000 0.860 79 T HN 0.611 nan 8.240 nan 0.000 0.449 80 Q N 0.482 120.240 119.800 -0.071 0.000 2.083 80 Q HA 0.208 4.548 4.340 0.000 0.000 0.198 80 Q C 2.505 178.489 176.000 -0.027 0.000 0.969 80 Q CA 0.971 56.754 55.803 -0.033 0.000 0.838 80 Q CB -0.335 28.407 28.738 0.006 0.000 0.900 80 Q HN 0.486 nan 8.270 nan 0.000 0.436 81 L N 0.932 122.138 121.223 -0.030 0.000 1.990 81 L HA -0.258 4.082 4.340 0.000 0.000 0.213 81 L C 2.223 179.058 176.870 -0.057 0.000 1.072 81 L CA 1.357 56.194 54.840 -0.004 0.000 0.755 81 L CB -0.233 41.829 42.059 0.004 0.000 0.889 81 L HN 0.262 nan 8.230 nan 0.000 0.432 82 I N -0.226 120.242 120.570 -0.169 0.000 2.194 82 I HA -0.361 3.809 4.170 0.000 0.000 0.246 82 I C 2.509 178.575 176.117 -0.085 0.000 1.093 82 I CA 1.587 62.785 61.300 -0.169 0.000 1.355 82 I CB -0.447 37.376 38.000 -0.295 0.000 1.046 82 I HN 0.393 nan 8.210 nan 0.000 0.413 83 E N 1.748 121.907 120.200 -0.068 0.000 2.049 83 E HA -0.256 4.094 4.350 0.000 0.000 0.198 83 E C 2.197 178.808 176.600 0.019 0.000 1.007 83 E CA 1.762 58.147 56.400 -0.024 0.000 0.809 83 E CB -0.194 29.496 29.700 -0.017 0.000 0.749 83 E HN 0.322 nan 8.360 nan 0.000 0.450 84 R N -0.857 119.682 120.500 0.065 0.000 2.237 84 R HA -0.053 4.287 4.340 0.000 0.000 0.219 84 R C 1.129 177.501 176.300 0.120 0.000 1.080 84 R CA 0.956 57.143 56.100 0.146 0.000 0.995 84 R CB -0.047 30.457 30.300 0.341 0.000 0.875 84 R HN 0.207 nan 8.270 nan 0.000 0.462 85 L N -1.440 119.805 121.223 0.036 0.000 2.858 85 L HA 0.315 4.655 4.340 0.000 0.000 0.251 85 L C 1.106 177.971 176.870 -0.008 0.000 1.149 85 L CA 0.350 55.187 54.840 -0.004 0.000 0.955 85 L CB 0.562 42.581 42.059 -0.067 0.000 1.289 85 L HN 0.189 nan 8.230 nan 0.000 0.542 86 G N 0.687 109.483 108.800 -0.007 0.000 2.361 86 G HA2 -0.294 3.666 3.960 0.000 0.000 0.294 86 G HA3 -0.294 3.666 3.960 0.000 0.000 0.294 86 G C 0.523 175.410 174.900 -0.021 0.000 1.004 86 G CA 0.739 45.832 45.100 -0.013 0.000 0.870 86 G HN 0.308 nan 8.290 nan 0.000 0.510 87 L N -2.349 118.853 121.223 -0.035 0.000 2.540 87 L HA 0.559 4.899 4.340 0.000 0.000 0.215 87 L C 1.680 178.531 176.870 -0.031 0.000 1.204 87 L CA -0.605 54.218 54.840 -0.030 0.000 0.841 87 L CB 0.166 42.205 42.059 -0.033 0.000 1.420 87 L HN 0.255 nan 8.230 nan 0.000 0.519 88 R N 1.133 121.626 120.500 -0.012 0.000 3.205 88 R HA -0.184 4.156 4.340 0.000 0.000 0.249 88 R C -0.637 175.661 176.300 -0.002 0.000 0.937 88 R CA 0.380 56.481 56.100 0.002 0.000 0.641 88 R CB -1.054 29.241 30.300 -0.008 0.000 1.114 88 R HN 0.633 nan 8.270 nan 0.000 0.451 89 R N 0.000 120.500 120.500 -0.000 0.000 2.786 89 R HA 0.000 4.340 4.340 0.000 0.000 0.208 89 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 89 R CB 0.000 30.302 30.300 0.003 0.000 0.687 89 R HN 0.000 nan 8.270 nan 0.000 0.535