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 2z3r_1_J DATA FIRST_RESID -4 DATA SEQUENCE AMAISITcPP PMSVEHADIW VKSYSLYSRE RYIcNSGFKR KAGTSSLTEc DATA SEQUENCE VLNKATNVAH WTTPSLKcIR DPALVHQR 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 -4 A HA 0.000 nan 4.320 nan 0.000 0.000 -4 A C 0.000 177.579 177.584 -0.009 0.000 0.000 -4 A CA 0.000 52.033 52.037 -0.006 0.000 0.000 -4 A CB 0.000 18.997 19.000 -0.005 0.000 0.000 -3 M N 1.808 121.402 119.600 -0.009 0.000 2.245 -3 M HA 0.556 5.036 4.480 0.001 0.000 0.344 -3 M C 0.484 176.773 176.300 -0.019 0.000 1.170 -3 M CA 0.511 55.802 55.300 -0.015 0.000 1.135 -3 M CB 0.898 33.490 32.600 -0.013 0.000 1.574 -3 M HN 0.716 nan 8.290 nan 0.000 0.452 -2 A N 5.227 128.031 122.820 -0.027 0.000 2.407 -2 A HA 0.214 4.534 4.320 0.001 0.000 0.248 -2 A C 0.929 178.494 177.584 -0.031 0.000 1.082 -2 A CA -0.556 51.464 52.037 -0.029 0.000 0.785 -2 A CB 0.020 18.998 19.000 -0.037 0.000 1.020 -2 A HN 1.012 nan 8.150 nan 0.000 0.489 -1 I N -0.174 120.381 120.570 -0.025 0.000 2.584 -1 I HA 0.082 4.252 4.170 0.001 0.000 0.255 -1 I C 0.268 176.367 176.117 -0.029 0.000 1.145 -1 I CA 1.170 62.457 61.300 -0.021 0.000 1.462 -1 I CB -0.605 37.388 38.000 -0.012 0.000 1.102 -1 I HN 0.308 nan 8.210 nan 0.000 0.433 0 S N 2.277 117.957 115.700 -0.033 0.000 2.433 0 S HA 0.676 5.147 4.470 0.001 0.000 0.310 0 S C -0.211 174.354 174.600 -0.057 0.000 1.097 0 S CA -0.391 57.786 58.200 -0.038 0.000 1.103 0 S CB 1.713 64.897 63.200 -0.025 0.000 0.992 0 S HN 0.231 nan 8.310 nan 0.000 0.469 1 I N 3.177 123.697 120.570 -0.083 0.000 2.534 1 I HA 0.411 4.581 4.170 0.001 0.000 0.288 1 I C -0.027 176.014 176.117 -0.127 0.000 1.077 1 I CA -0.367 60.864 61.300 -0.114 0.000 1.051 1 I CB 2.357 40.261 38.000 -0.160 0.000 1.234 1 I HN 0.648 nan 8.210 nan 0.000 0.425 2 T N 1.494 115.985 114.554 -0.106 0.000 2.907 2 T HA 0.587 4.937 4.350 0.001 0.000 0.290 2 T C -0.540 174.087 174.700 -0.122 0.000 1.066 2 T CA -0.628 61.419 62.100 -0.089 0.000 1.012 2 T CB 1.781 70.646 68.868 -0.005 0.000 1.184 2 T HN 0.496 nan 8.240 nan 0.000 0.522 3 c N 2.613 121.141 118.600 -0.120 0.000 2.349 3 c HA 0.828 5.398 4.570 0.001 0.000 0.361 3 c C -1.751 172.417 174.090 0.131 0.000 1.189 3 c CA -1.064 55.149 56.329 -0.193 0.000 2.155 3 c CB 1.217 43.185 42.510 -0.903 0.000 2.336 3 c HN 0.866 nan 8.230 nan 0.000 0.540 4 P HA 0.399 nan 4.420 nan 0.000 0.297 4 P C -2.920 174.640 177.300 0.434 0.000 1.307 4 P CA -1.370 61.852 63.100 0.202 0.000 0.773 4 P CB -0.590 31.198 31.700 0.148 0.000 1.265 5 P HA 0.218 nan 4.420 nan 0.000 0.265 5 P C -2.243 175.215 177.300 0.262 0.000 1.193 5 P CA -0.490 62.778 63.100 0.280 0.000 0.765 5 P CB -1.348 30.419 31.700 0.111 0.000 0.823 6 P HA 0.156 nan 4.420 nan 0.000 0.272 6 P C 0.069 177.399 177.300 0.050 0.000 1.223 6 P CA -0.295 62.763 63.100 -0.071 0.000 0.784 6 P CB 0.239 31.603 31.700 -0.561 0.000 0.923 7 M N -0.707 118.966 119.600 0.123 0.000 2.207 7 M HA 0.250 4.731 4.480 0.001 0.000 0.311 7 M C 0.227 176.583 176.300 0.093 0.000 1.127 7 M CA 0.221 55.572 55.300 0.085 0.000 1.181 7 M CB -0.045 32.596 32.600 0.069 0.000 1.409 7 M HN 0.024 nan 8.290 nan 0.000 0.461 8 S N 0.964 116.676 115.700 0.020 0.000 2.549 8 S HA 0.312 4.782 4.470 0.001 0.000 0.286 8 S C -0.406 174.119 174.600 -0.124 0.000 1.314 8 S CA -0.676 57.511 58.200 -0.021 0.000 1.062 8 S CB 0.317 63.478 63.200 -0.064 0.000 0.865 8 S HN 0.457 nan 8.310 nan 0.000 0.498 9 V N 4.302 124.092 119.914 -0.207 0.000 2.483 9 V HA 0.296 4.416 4.120 0.001 0.000 0.295 9 V C 0.375 176.316 176.094 -0.254 0.000 1.035 9 V CA -0.852 61.240 62.300 -0.347 0.000 0.896 9 V CB 1.702 33.136 31.823 -0.648 0.000 0.986 9 V HN 0.902 nan 8.190 nan 0.000 0.447 10 E N 3.424 123.460 120.200 -0.274 0.000 2.465 10 E HA -0.011 4.339 4.350 0.001 0.000 0.260 10 E C 0.220 176.575 176.600 -0.407 0.000 0.980 10 E CA 0.339 56.502 56.400 -0.394 0.000 0.927 10 E CB -0.055 29.388 29.700 -0.428 0.000 0.934 10 E HN 0.843 nan 8.360 nan 0.000 0.459 11 H N 0.027 118.912 119.070 -0.307 0.000 2.899 11 H HA -0.230 4.326 4.556 0.001 0.000 0.282 11 H C -0.715 174.430 175.328 -0.305 0.000 1.198 11 H CA 0.289 56.039 56.048 -0.496 0.000 1.140 11 H CB -1.350 27.802 29.762 -1.017 0.000 1.317 11 H HN 0.514 nan 8.280 nan 0.000 0.375 12 A N -0.307 122.460 122.820 -0.088 0.000 2.566 12 A HA 0.670 4.991 4.320 0.001 0.000 0.292 12 A C -0.983 176.597 177.584 -0.006 0.000 1.112 12 A CA -0.425 51.613 52.037 0.000 0.000 0.707 12 A CB 2.448 21.466 19.000 0.029 0.000 1.302 12 A HN 0.161 nan 8.150 nan 0.000 0.409 13 D N -0.674 119.715 120.400 -0.018 0.000 2.652 13 D HA 0.726 5.366 4.640 0.001 0.000 0.285 13 D C -1.537 174.549 176.300 -0.356 0.000 1.173 13 D CA -0.105 53.747 54.000 -0.247 0.000 0.981 13 D CB 2.096 42.587 40.800 -0.515 0.000 1.440 13 D HN 0.657 nan 8.370 nan 0.000 0.485 14 I N -0.083 120.053 120.570 -0.723 0.000 2.722 14 I HA 0.384 4.554 4.170 0.001 0.000 0.292 14 I C -1.586 174.124 176.117 -0.678 0.000 1.267 14 I CA -0.672 60.238 61.300 -0.650 0.000 1.036 14 I CB 1.665 39.068 38.000 -0.995 0.000 1.281 14 I HN 0.307 nan 8.210 nan 0.000 0.423 15 W N 7.642 128.799 121.300 -0.237 0.000 2.336 15 W HA 0.435 5.096 4.660 0.000 0.000 0.315 15 W C -0.884 175.499 176.519 -0.227 0.000 1.016 15 W CA -0.757 56.485 57.345 -0.172 0.000 1.318 15 W CB 1.773 31.172 29.460 -0.101 0.000 1.247 15 W HN 0.125 nan 8.180 nan 0.000 0.414 16 V N 4.774 124.609 119.914 -0.131 0.000 2.455 16 V HA -0.007 4.113 4.120 0.001 0.000 0.273 16 V C 1.062 177.065 176.094 -0.152 0.000 1.045 16 V CA 0.384 62.496 62.300 -0.313 0.000 0.976 16 V CB 1.314 32.696 31.823 -0.735 0.000 0.993 16 V HN 0.520 nan 8.190 nan 0.000 0.475 17 K N 2.342 122.679 120.400 -0.105 0.000 2.186 17 K HA 0.085 4.405 4.320 0.001 0.000 0.202 17 K C 0.749 177.343 176.600 -0.011 0.000 1.052 17 K CA 0.681 56.954 56.287 -0.023 0.000 0.965 17 K CB 0.245 32.742 32.500 -0.005 0.000 0.746 17 K HN 0.599 nan 8.250 nan 0.000 0.457 18 S N -1.179 114.487 115.700 -0.056 0.000 2.546 18 S HA 0.304 4.774 4.470 0.001 0.000 0.272 18 S C -0.872 173.726 174.600 -0.004 0.000 1.140 18 S CA -0.793 57.420 58.200 0.022 0.000 0.920 18 S CB 0.599 63.835 63.200 0.060 0.000 1.083 18 S HN 0.175 nan 8.310 nan 0.000 0.476 19 Y N 1.943 122.344 120.300 0.170 0.000 2.458 19 Y HA 0.361 4.911 4.550 0.001 0.000 0.256 19 Y C 1.294 177.159 175.900 -0.059 0.000 1.159 19 Y CA -0.209 57.981 58.100 0.150 0.000 1.261 19 Y CB 0.531 39.073 38.460 0.136 0.000 1.119 19 Y HN 0.457 nan 8.280 nan 0.000 0.524 20 S N 0.915 116.646 115.700 0.052 0.000 2.585 20 S HA 0.137 4.607 4.470 0.001 0.000 0.273 20 S C -0.231 174.273 174.600 -0.160 0.000 1.339 20 S CA -0.693 57.483 58.200 -0.040 0.000 1.028 20 S CB 0.623 63.820 63.200 -0.004 0.000 0.906 20 S HN 0.228 nan 8.310 nan 0.000 0.528 21 L N 3.578 124.656 121.223 -0.243 0.000 2.678 21 L HA -0.071 4.269 4.340 0.001 0.000 0.285 21 L C -0.207 176.486 176.870 -0.294 0.000 1.233 21 L CA 1.168 55.744 54.840 -0.439 0.000 0.920 21 L CB -0.895 40.809 42.059 -0.592 0.000 1.176 21 L HN 0.744 nan 8.230 nan 0.000 0.495 22 Y N 1.080 121.294 120.300 -0.144 0.000 4.907 22 Y HA -0.254 4.297 4.550 0.001 0.000 0.246 22 Y C 1.201 177.077 175.900 -0.040 0.000 0.968 22 Y CA 0.769 58.817 58.100 -0.087 0.000 1.961 22 Y CB -2.331 36.097 38.460 -0.054 0.000 1.487 22 Y HN 0.770 nan 8.280 nan 0.000 0.575 23 S N 1.315 117.058 115.700 0.070 0.000 2.552 23 S HA 0.366 4.837 4.470 0.001 0.000 0.289 23 S C 0.489 175.214 174.600 0.209 0.000 1.304 23 S CA -0.331 57.940 58.200 0.118 0.000 1.063 23 S CB 0.483 63.747 63.200 0.107 0.000 0.848 23 S HN 0.310 nan 8.310 nan 0.000 0.499 24 R N 2.945 123.548 120.500 0.172 0.000 2.294 24 R HA 0.491 4.832 4.340 0.001 0.000 0.319 24 R C -0.302 176.070 176.300 0.119 0.000 0.984 24 R CA -0.714 55.485 56.100 0.164 0.000 0.861 24 R CB 1.070 31.428 30.300 0.098 0.000 1.104 24 R HN 0.654 nan 8.270 nan 0.000 0.451 25 E N 2.195 122.443 120.200 0.080 0.000 2.393 25 E HA 0.520 4.871 4.350 0.001 0.000 0.265 25 E C -0.591 175.952 176.600 -0.095 0.000 0.941 25 E CA -0.951 55.395 56.400 -0.090 0.000 0.801 25 E CB 2.312 31.795 29.700 -0.362 0.000 1.313 25 E HN 0.364 nan 8.360 nan 0.000 0.435 26 R N 0.597 121.011 120.500 -0.144 0.000 2.604 26 R HA 0.341 4.682 4.340 0.001 0.000 0.281 26 R C -0.965 175.271 176.300 -0.107 0.000 1.020 26 R CA -0.659 55.408 56.100 -0.055 0.000 0.899 26 R CB 1.411 31.724 30.300 0.021 0.000 1.205 26 R HN 0.438 nan 8.270 nan 0.000 0.450 27 Y N 2.436 122.710 120.300 -0.044 0.000 2.326 27 Y HA 0.240 4.790 4.550 0.001 0.000 0.333 27 Y C 0.759 176.678 175.900 0.031 0.000 1.240 27 Y CA -0.245 57.833 58.100 -0.037 0.000 1.365 27 Y CB 0.771 39.192 38.460 -0.065 0.000 1.289 27 Y HN 0.223 nan 8.280 nan 0.000 0.548 28 I N 2.008 122.713 120.570 0.225 0.000 2.418 28 I HA 0.175 4.345 4.170 0.001 0.000 0.287 28 I C -0.371 175.858 176.117 0.186 0.000 1.008 28 I CA -1.185 60.243 61.300 0.213 0.000 1.104 28 I CB 0.637 38.816 38.000 0.300 0.000 1.264 28 I HN 0.612 nan 8.210 nan 0.000 0.438 29 c N 5.226 123.920 118.600 0.156 0.000 2.634 29 c HA 0.045 4.615 4.570 0.001 0.000 0.417 29 c C 1.358 175.548 174.090 0.167 0.000 1.334 29 c CA -0.283 56.130 56.329 0.141 0.000 1.829 29 c CB -1.175 41.434 42.510 0.165 0.000 2.665 29 c HN 0.740 nan 8.230 nan 0.000 0.614 30 N N 1.157 119.938 118.700 0.135 0.000 2.381 30 N HA 0.067 4.807 4.740 0.001 0.000 0.241 30 N C 0.102 175.774 175.510 0.270 0.000 1.279 30 N CA -0.080 53.077 53.050 0.178 0.000 0.896 30 N CB 0.370 38.923 38.487 0.111 0.000 1.118 30 N HN 0.763 nan 8.380 nan 0.000 0.438 31 S N 0.329 116.156 115.700 0.212 0.000 2.593 31 S HA 0.168 4.638 4.470 0.001 0.000 0.300 31 S C 1.266 175.982 174.600 0.192 0.000 1.267 31 S CA 0.878 59.178 58.200 0.168 0.000 1.065 31 S CB -0.483 62.787 63.200 0.117 0.000 0.807 31 S HN 0.810 nan 8.310 nan 0.000 0.499 32 G N 3.614 112.457 108.800 0.072 0.000 2.254 32 G HA2 -0.193 3.767 3.960 0.001 0.000 0.225 32 G HA3 -0.193 3.767 3.960 0.001 0.000 0.225 32 G C -0.033 174.616 174.900 -0.418 0.000 1.003 32 G CA 0.021 45.032 45.100 -0.147 0.000 0.622 32 G HN 0.659 nan 8.290 nan 0.000 0.507 33 F N 0.809 120.746 119.950 -0.022 0.000 2.556 33 F HA 0.827 5.354 4.527 0.000 0.000 0.327 33 F C 0.359 176.167 175.800 0.013 0.000 1.059 33 F CA -0.979 57.009 58.000 -0.021 0.000 0.953 33 F CB 1.911 40.889 39.000 -0.037 0.000 1.227 33 F HN -0.250 nan 8.300 nan 0.000 0.478 34 K N 0.848 121.365 120.400 0.194 0.000 2.435 34 K HA 0.360 4.681 4.320 0.001 0.000 0.251 34 K C -0.840 175.836 176.600 0.127 0.000 0.954 34 K CA -1.055 55.308 56.287 0.128 0.000 0.820 34 K CB 2.498 35.041 32.500 0.073 0.000 1.292 34 K HN 0.642 nan 8.250 nan 0.000 0.436 35 R N 2.018 122.578 120.500 0.099 0.000 2.484 35 R HA -0.025 4.315 4.340 0.001 0.000 0.293 35 R C -0.041 176.298 176.300 0.065 0.000 1.023 35 R CA 0.154 56.302 56.100 0.080 0.000 1.037 35 R CB 0.441 30.781 30.300 0.067 0.000 0.951 35 R HN 0.472 nan 8.270 nan 0.000 0.418 36 K N 3.594 124.031 120.400 0.061 0.000 2.412 36 K HA 0.096 4.417 4.320 0.001 0.000 0.281 36 K C -0.573 176.049 176.600 0.036 0.000 1.027 36 K CA -0.012 56.304 56.287 0.050 0.000 0.989 36 K CB 0.746 33.276 32.500 0.049 0.000 0.935 36 K HN 0.684 nan 8.250 nan 0.000 0.475 37 A N 3.374 126.212 122.820 0.029 0.000 2.540 37 A HA 0.356 4.676 4.320 0.001 0.000 0.239 37 A C 1.273 178.869 177.584 0.021 0.000 1.061 37 A CA 0.673 52.723 52.037 0.022 0.000 0.758 37 A CB -0.595 18.413 19.000 0.013 0.000 0.991 37 A HN 1.240 nan 8.150 nan 0.000 0.502 38 G N 1.211 110.023 108.800 0.020 0.000 2.199 38 G HA2 -0.169 3.791 3.960 0.001 0.000 0.254 38 G HA3 -0.169 3.791 3.960 0.001 0.000 0.254 38 G C 0.564 175.476 174.900 0.020 0.000 0.982 38 G CA 1.147 46.258 45.100 0.018 0.000 0.632 38 G HN 2.227 nan 8.290 nan 0.000 0.529 39 T N -1.520 113.048 114.554 0.023 0.000 2.902 39 T HA 0.700 5.050 4.350 0.001 0.000 0.283 39 T C -0.026 174.692 174.700 0.029 0.000 1.009 39 T CA 0.424 62.538 62.100 0.023 0.000 1.051 39 T CB 2.143 71.022 68.868 0.020 0.000 0.999 39 T HN 0.863 nan 8.240 nan 0.000 0.474 40 S N 0.901 116.620 115.700 0.031 0.000 2.462 40 S HA 0.410 4.881 4.470 0.001 0.000 0.294 40 S C 1.259 175.891 174.600 0.054 0.000 1.144 40 S CA -0.423 57.803 58.200 0.044 0.000 1.088 40 S CB 0.785 64.012 63.200 0.046 0.000 1.009 40 S HN 0.914 nan 8.310 nan 0.000 0.484 41 S N 4.335 120.080 115.700 0.076 0.000 2.593 41 S HA 0.122 4.592 4.470 0.001 0.000 0.217 41 S C 0.501 175.203 174.600 0.169 0.000 0.966 41 S CA -0.301 57.972 58.200 0.121 0.000 0.914 41 S CB -0.466 62.808 63.200 0.124 0.000 0.776 41 S HN 0.628 nan 8.310 nan 0.000 0.523 42 L N 2.609 123.905 121.223 0.122 0.000 2.453 42 L HA 0.483 4.824 4.340 0.001 0.000 0.272 42 L C -0.038 176.932 176.870 0.167 0.000 1.182 42 L CA 0.821 55.734 54.840 0.122 0.000 0.858 42 L CB 1.077 43.192 42.059 0.094 0.000 1.120 42 L HN 0.155 nan 8.230 nan 0.000 0.474 43 T N 4.290 118.947 114.554 0.172 0.000 2.876 43 T HA 0.530 4.880 4.350 0.001 0.000 0.289 43 T C -0.871 174.023 174.700 0.325 0.000 1.014 43 T CA -0.536 61.712 62.100 0.247 0.000 0.986 43 T CB 0.793 69.815 68.868 0.257 0.000 1.021 43 T HN 0.794 nan 8.240 nan 0.000 0.458 44 E N 1.512 121.937 120.200 0.374 0.000 2.256 44 E HA 0.445 4.796 4.350 0.001 0.000 0.267 44 E C -1.018 175.717 176.600 0.225 0.000 0.892 44 E CA -0.806 55.792 56.400 0.331 0.000 0.775 44 E CB 1.924 31.733 29.700 0.180 0.000 1.207 44 E HN 0.651 nan 8.360 nan 0.000 0.420 45 c N 3.847 122.370 118.600 -0.128 0.000 2.325 45 c HA 0.610 5.180 4.570 0.001 0.000 0.347 45 c C -0.048 173.811 174.090 -0.386 0.000 1.263 45 c CA -0.192 55.729 56.329 -0.680 0.000 1.806 45 c CB -1.434 40.358 42.510 -1.198 0.000 2.405 45 c HN 0.505 nan 8.230 nan 0.000 0.537 46 V N 5.378 125.030 119.914 -0.437 0.000 3.141 46 V HA 0.640 4.760 4.120 0.001 0.000 0.312 46 V C -1.046 174.804 176.094 -0.405 0.000 1.157 46 V CA -0.992 61.109 62.300 -0.330 0.000 1.041 46 V CB 1.835 33.579 31.823 -0.132 0.000 1.071 46 V HN 0.830 nan 8.190 nan 0.000 0.441 47 L N 2.214 123.299 121.223 -0.230 0.000 2.287 47 L HA 0.494 4.835 4.340 0.001 0.000 0.287 47 L C 0.303 177.164 176.870 -0.015 0.000 1.022 47 L CA -0.372 54.378 54.840 -0.149 0.000 0.814 47 L CB 1.230 43.212 42.059 -0.128 0.000 1.217 47 L HN 1.021 nan 8.230 nan 0.000 0.420 48 N N 3.162 121.911 118.700 0.082 0.000 2.406 48 N HA -0.018 4.722 4.740 0.001 0.000 0.265 48 N C 0.503 176.041 175.510 0.047 0.000 1.203 48 N CA -0.196 52.926 53.050 0.119 0.000 0.945 48 N CB 0.674 39.248 38.487 0.145 0.000 1.165 48 N HN 0.510 nan 8.380 nan 0.000 0.485 49 K N 2.614 123.038 120.400 0.039 0.000 2.432 49 K HA 0.038 4.359 4.320 0.001 0.000 0.196 49 K C 1.570 178.180 176.600 0.017 0.000 1.038 49 K CA 0.540 56.840 56.287 0.021 0.000 0.986 49 K CB 0.254 32.769 32.500 0.024 0.000 0.782 49 K HN 0.605 nan 8.250 nan 0.000 0.485 50 A N 0.113 122.945 122.820 0.021 0.000 1.872 50 A HA -0.089 4.232 4.320 0.001 0.000 0.214 50 A C 1.954 179.543 177.584 0.008 0.000 1.187 50 A CA 1.761 53.806 52.037 0.013 0.000 0.614 50 A CB -0.534 18.474 19.000 0.013 0.000 0.826 50 A HN 0.234 nan 8.150 nan 0.000 0.442 51 T N -1.044 113.517 114.554 0.011 0.000 3.051 51 T HA 0.079 4.429 4.350 0.001 0.000 0.255 51 T C 0.831 175.532 174.700 0.002 0.000 1.085 51 T CA 0.475 62.578 62.100 0.006 0.000 1.109 51 T CB -0.090 68.782 68.868 0.006 0.000 0.921 51 T HN 0.533 nan 8.240 nan 0.000 0.488 52 N N 0.543 119.244 118.700 0.002 0.000 2.909 52 N HA -0.139 4.602 4.740 0.001 0.000 0.242 52 N C -0.367 175.132 175.510 -0.017 0.000 0.975 52 N CA 0.577 53.620 53.050 -0.011 0.000 0.921 52 N CB -1.356 37.122 38.487 -0.014 0.000 1.112 52 N HN 0.347 nan 8.380 nan 0.000 0.581 53 V N 0.294 120.209 119.914 0.001 0.000 2.465 53 V HA 0.734 4.854 4.120 0.001 0.000 0.279 53 V C 0.974 177.077 176.094 0.014 0.000 1.045 53 V CA -0.663 61.639 62.300 0.003 0.000 0.938 53 V CB 1.653 33.490 31.823 0.023 0.000 0.986 53 V HN 0.278 nan 8.190 nan 0.000 0.467 54 A N 4.929 127.714 122.820 -0.057 0.000 2.354 54 A HA 0.695 5.015 4.320 0.001 0.000 0.269 54 A C 0.081 177.608 177.584 -0.094 0.000 1.109 54 A CA -0.285 51.661 52.037 -0.152 0.000 0.800 54 A CB 0.156 18.996 19.000 -0.266 0.000 1.045 54 A HN 1.238 nan 8.150 nan 0.000 0.489 55 H N -0.885 118.075 119.070 -0.183 0.000 3.008 55 H HA 0.446 5.002 4.556 0.001 0.000 0.354 55 H C -1.743 173.492 175.328 -0.156 0.000 1.252 55 H CA -1.093 54.877 56.048 -0.130 0.000 1.117 55 H CB 0.477 30.238 29.762 -0.002 0.000 1.857 55 H HN 0.654 nan 8.280 nan 0.000 0.547 56 W N 1.795 123.160 121.300 0.107 0.000 2.251 56 W HA 0.328 4.988 4.660 0.001 0.000 0.329 56 W C 0.699 177.314 176.519 0.160 0.000 1.234 56 W CA -0.199 57.186 57.345 0.066 0.000 1.228 56 W CB 1.176 30.700 29.460 0.106 0.000 1.135 56 W HN 0.661 nan 8.180 nan 0.000 0.576 57 T N -0.959 113.806 114.554 0.351 0.000 2.899 57 T HA 0.230 4.580 4.350 0.001 0.000 0.295 57 T C 0.168 175.031 174.700 0.271 0.000 1.033 57 T CA -0.794 61.476 62.100 0.284 0.000 1.084 57 T CB 0.725 69.707 68.868 0.191 0.000 0.979 57 T HN 0.311 nan 8.240 nan 0.000 0.532 58 T N 5.303 119.974 114.554 0.195 0.000 2.779 58 T HA 0.338 4.688 4.350 0.001 0.000 0.296 58 T C -1.786 172.959 174.700 0.075 0.000 0.938 58 T CA -0.728 61.440 62.100 0.113 0.000 1.119 58 T CB 0.231 69.138 68.868 0.066 0.000 0.891 58 T HN 0.614 nan 8.240 nan 0.000 0.526 59 P HA 0.173 nan 4.420 nan 0.000 0.274 59 P C 0.704 177.993 177.300 -0.018 0.000 1.237 59 P CA -0.485 62.626 63.100 0.019 0.000 0.793 59 P CB 0.803 32.492 31.700 -0.017 0.000 0.977 60 S N 0.894 116.596 115.700 0.003 0.000 2.489 60 S HA -0.046 4.424 4.470 0.001 0.000 0.228 60 S C 1.056 175.642 174.600 -0.023 0.000 0.995 60 S CA -0.274 57.923 58.200 -0.005 0.000 0.934 60 S CB -0.800 62.407 63.200 0.011 0.000 0.771 60 S HN 0.400 nan 8.310 nan 0.000 0.522 61 L N 2.658 123.861 121.223 -0.033 0.000 2.769 61 L HA 0.086 4.426 4.340 0.001 0.000 0.293 61 L C -0.099 176.739 176.870 -0.052 0.000 1.224 61 L CA 0.824 55.640 54.840 -0.041 0.000 0.906 61 L CB -0.092 41.920 42.059 -0.079 0.000 1.193 61 L HN 0.308 nan 8.230 nan 0.000 0.488 62 K N 4.723 125.117 120.400 -0.010 0.000 2.345 62 K HA 0.488 4.808 4.320 0.001 0.000 0.255 62 K C -1.462 175.166 176.600 0.047 0.000 0.934 62 K CA -0.322 55.969 56.287 0.006 0.000 0.801 62 K CB 1.345 33.859 32.500 0.023 0.000 1.137 62 K HN 0.629 nan 8.250 nan 0.000 0.424 63 c N 6.475 125.117 118.600 0.070 0.000 2.273 63 c HA 0.580 5.151 4.570 0.001 0.000 0.328 63 c C 0.229 174.471 174.090 0.253 0.000 1.275 63 c CA -0.954 55.460 56.329 0.141 0.000 1.704 63 c CB -1.342 41.224 42.510 0.094 0.000 2.326 63 c HN 0.842 nan 8.230 nan 0.000 0.517 64 I N 1.027 121.749 120.570 0.253 0.000 2.822 64 I HA 0.638 4.809 4.170 0.001 0.000 0.312 64 I C 0.232 176.476 176.117 0.212 0.000 1.011 64 I CA -0.815 60.629 61.300 0.239 0.000 1.105 64 I CB 0.591 38.668 38.000 0.129 0.000 1.291 64 I HN 0.327 nan 8.210 nan 0.000 0.474 65 R N 2.347 122.860 120.500 0.022 0.000 2.585 65 R HA -0.000 4.340 4.340 0.001 0.000 0.275 65 R C -0.500 175.699 176.300 -0.168 0.000 1.018 65 R CA -0.004 55.892 56.100 -0.340 0.000 1.072 65 R CB -0.112 30.004 30.300 -0.306 0.000 0.953 65 R HN 0.694 nan 8.270 nan 0.000 0.419 66 D N 5.407 125.672 120.400 -0.225 0.000 2.389 66 D HA -0.006 4.635 4.640 0.001 0.000 0.263 66 D C -1.215 175.078 176.300 -0.012 0.000 1.255 66 D CA -1.626 52.327 54.000 -0.078 0.000 0.914 66 D CB 0.926 41.677 40.800 -0.082 0.000 1.116 66 D HN 0.212 nan 8.370 nan 0.000 0.502 67 P HA -0.239 nan 4.420 nan 0.000 0.217 67 P C 1.040 178.437 177.300 0.162 0.000 1.151 67 P CA 1.510 64.739 63.100 0.216 0.000 0.849 67 P CB 0.089 31.787 31.700 -0.002 0.000 0.787 68 A N -0.430 122.417 122.820 0.046 0.000 1.972 68 A HA -0.110 4.211 4.320 0.001 0.000 0.219 68 A C 2.429 180.025 177.584 0.019 0.000 1.169 68 A CA 1.266 53.318 52.037 0.024 0.000 0.635 68 A CB -1.324 17.677 19.000 0.002 0.000 0.810 68 A HN 0.163 nan 8.150 nan 0.000 0.446 69 L N -1.596 119.626 121.223 -0.003 0.000 2.202 69 L HA 0.002 4.342 4.340 0.001 0.000 0.205 69 L C 2.369 179.214 176.870 -0.043 0.000 1.083 69 L CA 0.489 55.309 54.840 -0.035 0.000 0.790 69 L CB -0.259 41.753 42.059 -0.077 0.000 0.942 69 L HN 0.220 nan 8.230 nan 0.000 0.452 70 V N -1.139 118.749 119.914 -0.044 0.000 2.591 70 V HA -0.129 3.992 4.120 0.001 0.000 0.249 70 V C 0.346 176.332 176.094 -0.179 0.000 1.053 70 V CA 0.901 63.122 62.300 -0.131 0.000 1.068 70 V CB -0.437 31.276 31.823 -0.185 0.000 0.689 70 V HN 0.361 nan 8.190 nan 0.000 0.462 71 H N -0.374 118.670 119.070 -0.044 0.000 2.459 71 H HA 0.656 5.212 4.556 0.001 0.000 0.332 71 H C -0.398 174.914 175.328 -0.026 0.000 1.094 71 H CA -0.324 55.706 56.048 -0.031 0.000 1.224 71 H CB 1.024 30.770 29.762 -0.026 0.000 1.449 71 H HN 0.295 nan 8.280 nan 0.000 0.484 72 Q N 1.906 121.752 119.800 0.076 0.000 2.394 72 Q HA 0.538 4.879 4.340 0.001 0.000 0.273 72 Q C -0.269 175.756 176.000 0.042 0.000 1.089 72 Q CA -1.185 54.645 55.803 0.045 0.000 0.812 72 Q CB 2.117 30.863 28.738 0.014 0.000 1.353 72 Q HN 0.479 nan 8.270 nan 0.000 0.438 73 R N 0.000 120.517 120.500 0.029 0.000 2.786 73 R HA 0.000 4.340 4.340 0.001 0.000 0.208 73 R CA 0.000 56.112 56.100 0.021 0.000 0.921 73 R CB 0.000 30.308 30.300 0.013 0.000 0.687 73 R HN 0.000 nan 8.270 nan 0.000 0.535