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 1ntz_1_H DATA FIRST_RESID 9 DATA SEQUENCE EEEELVDPLT TVREQcEQLE KCVKARERLE LCDERVSSRS QTEEDCTEEL DATA SEQUENCE LDFLHARDHc VAHKLFNSLK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.000 9 E C 0.000 176.599 176.600 -0.002 0.000 0.000 9 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 9 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 10 E N 0.418 120.617 120.200 -0.002 0.000 2.306 10 E HA 0.120 4.470 4.350 0.000 0.000 0.201 10 E C -0.557 176.042 176.600 -0.002 0.000 0.874 10 E CA 0.445 56.844 56.400 -0.002 0.000 0.972 10 E CB 1.060 30.759 29.700 -0.001 0.000 0.957 10 E HN 0.157 nan 8.360 nan 0.000 0.492 11 E N -0.199 120.000 120.200 -0.002 0.000 3.969 11 E HA -0.001 4.349 4.350 0.000 0.000 0.392 11 E C -0.932 175.666 176.600 -0.002 0.000 1.040 11 E CA 0.167 56.566 56.400 -0.002 0.000 0.784 11 E CB 0.487 30.186 29.700 -0.002 0.000 1.278 11 E HN 0.081 nan 8.360 nan 0.000 0.515 12 E N 2.693 122.891 120.200 -0.003 0.000 1.119 12 E HA 0.037 4.387 4.350 0.000 0.000 0.202 12 E C -0.565 176.032 176.600 -0.004 0.000 0.912 12 E CA -0.103 56.295 56.400 -0.003 0.000 0.851 12 E CB 0.154 29.852 29.700 -0.002 0.000 4.846 12 E HN 0.454 nan 8.360 nan 0.000 0.582 13 L N 2.957 124.177 121.223 -0.005 0.000 2.343 13 L HA 0.371 4.711 4.340 0.000 0.000 0.278 13 L C 0.126 176.991 176.870 -0.008 0.000 0.996 13 L CA -0.685 54.151 54.840 -0.006 0.000 0.831 13 L CB 1.795 43.850 42.059 -0.006 0.000 1.232 13 L HN -0.134 nan 8.230 nan 0.000 0.413 14 V N 0.742 120.651 119.914 -0.009 0.000 2.302 14 V HA 0.111 4.231 4.120 0.000 0.000 0.244 14 V C 0.141 176.225 176.094 -0.017 0.000 1.160 14 V CA -0.686 61.607 62.300 -0.011 0.000 1.127 14 V CB -0.484 31.333 31.823 -0.010 0.000 1.253 14 V HN 0.658 nan 8.190 nan 0.000 0.496 15 D N 7.014 127.403 120.400 -0.019 0.000 2.412 15 D HA 0.151 4.791 4.640 0.000 0.000 0.257 15 D C -1.350 174.929 176.300 -0.034 0.000 1.217 15 D CA -0.557 53.427 54.000 -0.027 0.000 0.897 15 D CB 1.408 42.194 40.800 -0.024 0.000 1.132 15 D HN 0.350 nan 8.370 nan 0.000 0.493 16 P HA -0.139 nan 4.420 nan 0.000 0.218 16 P C 1.362 178.623 177.300 -0.064 0.000 1.149 16 P CA 0.237 63.304 63.100 -0.055 0.000 0.817 16 P CB 0.242 31.898 31.700 -0.074 0.000 0.785 17 L N -0.238 120.940 121.223 -0.075 0.000 1.971 17 L HA -0.191 4.149 4.340 0.000 0.000 0.215 17 L C 2.039 178.884 176.870 -0.041 0.000 1.072 17 L CA 2.393 57.190 54.840 -0.072 0.000 0.758 17 L CB -1.756 40.263 42.059 -0.068 0.000 0.889 17 L HN -0.042 nan 8.230 nan 0.000 0.433 18 T N -1.013 113.524 114.554 -0.028 0.000 2.665 18 T HA -0.205 4.145 4.350 0.000 0.000 0.268 18 T C 1.714 176.407 174.700 -0.010 0.000 1.035 18 T CA 1.994 64.086 62.100 -0.012 0.000 1.151 18 T CB -0.659 68.204 68.868 -0.009 0.000 0.862 18 T HN 0.498 nan 8.240 nan 0.000 0.438 19 T N 2.084 116.628 114.554 -0.017 0.000 2.595 19 T HA -0.114 4.236 4.350 0.000 0.000 0.264 19 T C 2.213 176.904 174.700 -0.014 0.000 1.058 19 T CA 1.577 63.669 62.100 -0.014 0.000 1.166 19 T CB -0.699 68.158 68.868 -0.018 0.000 0.863 19 T HN 0.206 nan 8.240 nan 0.000 0.415 20 V N 1.284 121.184 119.914 -0.024 0.000 2.515 20 V HA -0.125 3.995 4.120 0.000 0.000 0.250 20 V C 2.545 178.628 176.094 -0.019 0.000 1.058 20 V CA 1.447 63.733 62.300 -0.023 0.000 1.064 20 V CB -0.740 31.062 31.823 -0.035 0.000 0.675 20 V HN 0.333 nan 8.190 nan 0.000 0.461 21 R N -0.008 120.482 120.500 -0.017 0.000 2.096 21 R HA -0.182 4.158 4.340 0.000 0.000 0.235 21 R C 2.363 178.670 176.300 0.012 0.000 1.127 21 R CA 1.783 57.881 56.100 -0.004 0.000 0.968 21 R CB -0.235 30.069 30.300 0.008 0.000 0.861 21 R HN 0.652 nan 8.270 nan 0.000 0.440 22 E N 0.308 120.516 120.200 0.013 0.000 2.013 22 E HA -0.311 4.039 4.350 0.000 0.000 0.202 22 E C 2.044 178.655 176.600 0.017 0.000 1.018 22 E CA 1.539 57.952 56.400 0.022 0.000 0.834 22 E CB -0.170 29.539 29.700 0.014 0.000 0.770 22 E HN 0.319 nan 8.360 nan 0.000 0.459 23 Q N 0.290 120.093 119.800 0.006 0.000 2.152 23 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 23 Q C 2.262 178.258 176.000 -0.005 0.000 0.985 23 Q CA 1.692 57.495 55.803 0.001 0.000 0.863 23 Q CB -0.215 28.520 28.738 -0.004 0.000 0.904 23 Q HN 0.359 nan 8.270 nan 0.000 0.422 24 c N 0.462 119.055 118.600 -0.012 0.000 2.548 24 c HA -0.143 4.427 4.570 0.000 0.000 0.284 24 c C 2.619 176.683 174.090 -0.044 0.000 1.252 24 c CA 1.352 57.663 56.329 -0.030 0.000 1.725 24 c CB -1.002 41.487 42.510 -0.035 0.000 2.098 24 c HN 0.776 nan 8.230 nan 0.000 0.471 25 E N 0.004 120.188 120.200 -0.027 0.000 2.108 25 E HA -0.332 4.018 4.350 0.000 0.000 0.203 25 E C 1.979 178.604 176.600 0.042 0.000 1.022 25 E CA 1.957 58.357 56.400 0.000 0.000 0.823 25 E CB -0.356 29.434 29.700 0.150 0.000 0.744 25 E HN 0.720 nan 8.360 nan 0.000 0.456 26 Q N 0.441 120.269 119.800 0.045 0.000 1.858 26 Q HA -0.150 4.190 4.340 0.000 0.000 0.240 26 Q C 0.868 176.883 176.000 0.026 0.000 1.014 26 Q CA 1.343 57.172 55.803 0.044 0.000 0.884 26 Q CB -0.512 28.241 28.738 0.025 0.000 0.957 26 Q HN 0.342 nan 8.270 nan 0.000 0.419 27 L N 1.917 123.141 121.223 0.002 0.000 3.604 27 L HA -0.299 4.041 4.340 0.000 0.000 0.441 27 L C 1.628 178.494 176.870 -0.007 0.000 1.182 27 L CA 0.195 55.030 54.840 -0.008 0.000 0.725 27 L CB -0.071 41.976 42.059 -0.019 0.000 0.985 27 L HN 0.507 nan 8.230 nan 0.000 0.791 28 E N 2.833 123.032 120.200 -0.002 0.000 2.464 28 E HA -0.394 3.956 4.350 0.000 0.000 0.250 28 E C 1.787 178.389 176.600 0.004 0.000 1.063 28 E CA 3.036 59.437 56.400 0.002 0.000 1.155 28 E CB -0.010 29.687 29.700 -0.004 0.000 1.041 28 E HN 0.663 nan 8.360 nan 0.000 0.495 29 K N -0.479 119.915 120.400 -0.010 0.000 2.074 29 K HA -0.187 4.133 4.320 0.000 0.000 0.209 29 K C 2.410 179.006 176.600 -0.007 0.000 1.048 29 K CA 1.828 58.108 56.287 -0.010 0.000 0.926 29 K CB -0.345 32.142 32.500 -0.023 0.000 0.713 29 K HN 0.353 nan 8.250 nan 0.000 0.444 30 C N 0.866 120.142 119.300 -0.040 0.000 2.464 30 C HA 0.035 4.495 4.460 0.000 0.000 0.278 30 C C 2.798 177.868 174.990 0.135 0.000 1.375 30 C CA -0.242 58.742 59.018 -0.056 0.000 1.761 30 C CB -0.604 26.974 27.740 -0.271 0.000 1.944 30 C HN 0.198 nan 8.230 nan 0.000 0.509 31 V N 1.656 121.624 119.914 0.090 0.000 2.255 31 V HA -0.261 3.859 4.120 0.000 0.000 0.247 31 V C 2.583 178.738 176.094 0.101 0.000 1.051 31 V CA 1.940 64.301 62.300 0.102 0.000 1.018 31 V CB -0.592 31.264 31.823 0.055 0.000 0.641 31 V HN 0.563 nan 8.190 nan 0.000 0.445 32 K N -0.077 120.368 120.400 0.074 0.000 2.057 32 K HA -0.124 4.196 4.320 0.000 0.000 0.207 32 K C 2.301 178.953 176.600 0.086 0.000 1.049 32 K CA 1.473 57.798 56.287 0.063 0.000 0.931 32 K CB -0.404 32.120 32.500 0.040 0.000 0.714 32 K HN 0.480 nan 8.250 nan 0.000 0.440 33 A N 1.371 124.266 122.820 0.125 0.000 1.898 33 A HA -0.167 4.153 4.320 0.000 0.000 0.216 33 A C 2.082 179.784 177.584 0.197 0.000 1.181 33 A CA 1.377 53.513 52.037 0.165 0.000 0.620 33 A CB -0.414 18.707 19.000 0.202 0.000 0.819 33 A HN 0.203 nan 8.150 nan 0.000 0.442 34 R N -0.327 120.341 120.500 0.279 0.000 2.152 34 R HA -0.143 4.197 4.340 0.000 0.000 0.232 34 R C 2.064 178.384 176.300 0.032 0.000 1.117 34 R CA 1.549 57.709 56.100 0.100 0.000 0.981 34 R CB -0.214 30.140 30.300 0.090 0.000 0.870 34 R HN 0.731 nan 8.270 nan 0.000 0.451 35 E N 0.206 120.441 120.200 0.059 0.000 2.038 35 E HA -0.223 4.127 4.350 0.000 0.000 0.195 35 E C 1.949 178.560 176.600 0.018 0.000 1.000 35 E CA 1.466 57.884 56.400 0.030 0.000 0.803 35 E CB 0.101 29.822 29.700 0.034 0.000 0.750 35 E HN 0.296 nan 8.360 nan 0.000 0.448 36 R N 0.027 120.544 120.500 0.029 0.000 2.120 36 R HA -0.148 4.192 4.340 0.000 0.000 0.234 36 R C 2.506 178.810 176.300 0.007 0.000 1.123 36 R CA 0.859 56.971 56.100 0.020 0.000 0.975 36 R CB -0.338 29.979 30.300 0.029 0.000 0.866 36 R HN 0.221 nan 8.270 nan 0.000 0.446 37 L N 1.453 122.676 121.223 0.001 0.000 1.955 37 L HA -0.232 4.108 4.340 0.000 0.000 0.213 37 L C 2.015 178.861 176.870 -0.039 0.000 1.072 37 L CA 1.877 56.697 54.840 -0.033 0.000 0.755 37 L CB -0.235 41.766 42.059 -0.097 0.000 0.888 37 L HN 0.119 nan 8.230 nan 0.000 0.432 38 E N -0.596 119.578 120.200 -0.044 0.000 2.097 38 E HA -0.265 4.085 4.350 0.000 0.000 0.196 38 E C 2.250 178.838 176.600 -0.021 0.000 1.000 38 E CA 1.547 57.926 56.400 -0.036 0.000 0.804 38 E CB -0.281 29.400 29.700 -0.032 0.000 0.740 38 E HN 0.462 nan 8.360 nan 0.000 0.454 39 L N 0.348 121.564 121.223 -0.012 0.000 1.955 39 L HA -0.261 4.079 4.340 0.000 0.000 0.213 39 L C 2.767 179.632 176.870 -0.008 0.000 1.072 39 L CA 1.256 56.092 54.840 -0.006 0.000 0.755 39 L CB -0.713 41.346 42.059 -0.000 0.000 0.888 39 L HN 0.388 nan 8.230 nan 0.000 0.432 40 C N -0.066 119.229 119.300 -0.007 0.000 2.425 40 C HA -0.188 4.272 4.460 0.000 0.000 0.277 40 C C 2.552 177.535 174.990 -0.012 0.000 1.280 40 C CA 0.768 59.781 59.018 -0.007 0.000 1.744 40 C CB -0.872 26.865 27.740 -0.004 0.000 1.989 40 C HN 0.527 nan 8.230 nan 0.000 0.491 41 D N 0.255 120.644 120.400 -0.019 0.000 2.103 41 D HA -0.161 4.479 4.640 0.000 0.000 0.190 41 D C 2.035 178.324 176.300 -0.018 0.000 0.997 41 D CA 1.671 55.657 54.000 -0.023 0.000 0.833 41 D CB -0.376 40.403 40.800 -0.035 0.000 0.961 41 D HN 0.624 nan 8.370 nan 0.000 0.447 42 E N -0.119 120.072 120.200 -0.016 0.000 2.268 42 E HA -0.103 4.247 4.350 0.000 0.000 0.195 42 E C 2.263 178.858 176.600 -0.009 0.000 0.995 42 E CA 0.487 56.879 56.400 -0.013 0.000 0.836 42 E CB 0.160 29.853 29.700 -0.012 0.000 0.763 42 E HN 0.229 nan 8.360 nan 0.000 0.491 43 R N -0.053 120.442 120.500 -0.008 0.000 2.062 43 R HA -0.085 4.255 4.340 0.000 0.000 0.231 43 R C 2.335 178.632 176.300 -0.006 0.000 1.136 43 R CA 1.440 57.536 56.100 -0.006 0.000 0.948 43 R CB -0.467 29.830 30.300 -0.005 0.000 0.845 43 R HN 0.075 nan 8.270 nan 0.000 0.430 44 V N 0.866 120.776 119.914 -0.007 0.000 2.490 44 V HA -0.228 3.892 4.120 0.000 0.000 0.250 44 V C 2.147 178.237 176.094 -0.007 0.000 1.061 44 V CA 1.936 64.232 62.300 -0.007 0.000 1.064 44 V CB -0.457 31.361 31.823 -0.008 0.000 0.670 44 V HN 0.273 nan 8.190 nan 0.000 0.461 45 S N 0.363 116.057 115.700 -0.009 0.000 2.368 45 S HA -0.138 4.332 4.470 0.000 0.000 0.224 45 S C 1.897 176.493 174.600 -0.007 0.000 1.029 45 S CA 1.482 59.677 58.200 -0.008 0.000 0.988 45 S CB -0.310 62.884 63.200 -0.010 0.000 0.838 45 S HN 0.604 nan 8.310 nan 0.000 0.462 46 S N 1.135 116.831 115.700 -0.006 0.000 2.805 46 S HA 0.165 4.635 4.470 0.000 0.000 0.230 46 S C 0.684 175.282 174.600 -0.004 0.000 0.968 46 S CA 0.453 58.650 58.200 -0.005 0.000 0.976 46 S CB -0.053 63.145 63.200 -0.005 0.000 0.787 46 S HN 0.303 nan 8.310 nan 0.000 0.533 47 R N -1.375 119.122 120.500 -0.004 0.000 3.145 47 R HA 0.524 4.864 4.340 0.000 0.000 0.253 47 R C 0.581 176.879 176.300 -0.003 0.000 1.289 47 R CA -0.405 55.693 56.100 -0.003 0.000 1.030 47 R CB 0.995 31.293 30.300 -0.003 0.000 1.387 47 R HN 0.083 nan 8.270 nan 0.000 0.466 48 S N -0.760 114.939 115.700 -0.003 0.000 3.799 48 S HA 0.013 4.483 4.470 0.000 0.000 0.170 48 S C 0.280 174.879 174.600 -0.002 0.000 0.840 48 S CA -0.192 58.007 58.200 -0.002 0.000 1.025 48 S CB 0.062 63.261 63.200 -0.002 0.000 1.455 48 S HN 0.511 nan 8.310 nan 0.000 0.804 49 Q N 1.947 121.746 119.800 -0.002 0.000 2.486 49 Q HA 0.045 4.385 4.340 0.000 0.000 0.211 49 Q C 0.027 176.026 176.000 -0.001 0.000 0.949 49 Q CA 0.297 56.099 55.803 -0.001 0.000 0.998 49 Q CB -0.420 28.317 28.738 -0.001 0.000 1.004 49 Q HN 0.403 nan 8.270 nan 0.000 0.531 50 T N -1.302 113.251 114.554 -0.002 0.000 2.824 50 T HA 0.163 4.513 4.350 0.000 0.000 0.277 50 T C 0.349 175.048 174.700 -0.001 0.000 0.975 50 T CA -0.208 61.891 62.100 -0.002 0.000 0.966 50 T CB 1.132 69.998 68.868 -0.002 0.000 1.054 50 T HN 0.342 nan 8.240 nan 0.000 0.533 51 E N -0.615 119.585 120.200 -0.001 0.000 2.673 51 E HA 0.120 4.470 4.350 0.000 0.000 0.215 51 E C -0.379 176.220 176.600 -0.000 0.000 0.935 51 E CA -0.120 56.280 56.400 -0.001 0.000 1.341 51 E CB 0.510 30.210 29.700 -0.000 0.000 1.277 51 E HN 0.637 nan 8.360 nan 0.000 0.667 52 E N 1.993 122.192 120.200 -0.001 0.000 1.881 52 E HA -0.057 4.293 4.350 0.000 0.000 0.264 52 E C -0.467 176.133 176.600 -0.001 0.000 1.243 52 E CA 0.152 56.552 56.400 -0.000 0.000 0.965 52 E CB 0.146 29.846 29.700 -0.001 0.000 1.055 52 E HN 0.122 nan 8.360 nan 0.000 0.412 53 D N 3.026 123.426 120.400 -0.000 0.000 2.336 53 D HA 0.035 4.675 4.640 0.000 0.000 0.228 53 D C 0.509 176.808 176.300 -0.002 0.000 1.120 53 D CA 0.011 54.011 54.000 -0.001 0.000 0.839 53 D CB -0.187 40.613 40.800 -0.001 0.000 0.932 53 D HN 0.537 nan 8.370 nan 0.000 0.509 54 C N -0.336 118.964 119.300 -0.001 0.000 4.320 54 C HA -0.205 4.255 4.460 0.000 0.000 0.281 54 C C 2.313 177.304 174.990 0.003 0.000 1.432 54 C CA 0.981 59.998 59.018 -0.002 0.000 1.884 54 C CB -2.810 24.924 27.740 -0.010 0.000 1.378 54 C HN 0.375 nan 8.230 nan 0.000 0.771 55 T N -0.036 114.522 114.554 0.007 0.000 2.746 55 T HA -0.207 4.143 4.350 0.000 0.000 0.267 55 T C 1.603 176.316 174.700 0.021 0.000 1.039 55 T CA 1.794 63.902 62.100 0.013 0.000 1.142 55 T CB -0.098 68.777 68.868 0.012 0.000 0.866 55 T HN 0.854 nan 8.240 nan 0.000 0.444 56 E N 1.160 121.371 120.200 0.019 0.000 2.023 56 E HA -0.233 4.117 4.350 0.000 0.000 0.196 56 E C 2.076 178.699 176.600 0.038 0.000 1.003 56 E CA 1.473 57.887 56.400 0.025 0.000 0.809 56 E CB -0.057 29.652 29.700 0.015 0.000 0.755 56 E HN 0.460 nan 8.360 nan 0.000 0.449 57 E N 0.685 120.905 120.200 0.034 0.000 2.171 57 E HA -0.209 4.141 4.350 0.000 0.000 0.197 57 E C 1.959 178.609 176.600 0.082 0.000 0.997 57 E CA 1.014 57.444 56.400 0.050 0.000 0.810 57 E CB -0.244 29.474 29.700 0.029 0.000 0.738 57 E HN 0.255 nan 8.360 nan 0.000 0.467 58 L N 0.182 121.440 121.223 0.059 0.000 1.994 58 L HA -0.156 4.184 4.340 0.000 0.000 0.208 58 L C 1.965 178.933 176.870 0.163 0.000 1.071 58 L CA 1.535 56.422 54.840 0.077 0.000 0.745 58 L CB -0.244 41.835 42.059 0.033 0.000 0.892 58 L HN 0.149 nan 8.230 nan 0.000 0.431 59 L N -0.619 120.675 121.223 0.118 0.000 2.042 59 L HA -0.247 4.093 4.340 0.000 0.000 0.210 59 L C 2.243 179.205 176.870 0.154 0.000 1.076 59 L CA 1.377 56.294 54.840 0.127 0.000 0.749 59 L CB -1.048 41.061 42.059 0.084 0.000 0.893 59 L HN 0.316 nan 8.230 nan 0.000 0.432 60 D N -0.119 120.357 120.400 0.127 0.000 2.123 60 D HA -0.227 4.413 4.640 0.000 0.000 0.196 60 D C 1.862 178.258 176.300 0.159 0.000 0.992 60 D CA 1.265 55.329 54.000 0.106 0.000 0.833 60 D CB -0.332 40.510 40.800 0.070 0.000 0.954 60 D HN 0.268 nan 8.370 nan 0.000 0.455 61 F N 1.192 121.176 119.950 0.056 0.000 2.075 61 F HA -0.150 4.377 4.527 0.000 0.000 0.297 61 F C 2.090 177.933 175.800 0.072 0.000 1.113 61 F CA 1.231 59.264 58.000 0.054 0.000 1.218 61 F CB -0.360 38.660 39.000 0.035 0.000 0.984 61 F HN -0.117 nan 8.300 nan 0.000 0.472 62 L N -0.064 121.317 121.223 0.263 0.000 2.013 62 L HA -0.321 4.019 4.340 0.000 0.000 0.212 62 L C 2.780 179.668 176.870 0.031 0.000 1.073 62 L CA 1.861 56.782 54.840 0.134 0.000 0.753 62 L CB -1.284 40.897 42.059 0.203 0.000 0.890 62 L HN 0.370 nan 8.230 nan 0.000 0.432 63 H N 0.389 119.462 119.070 0.004 0.000 2.251 63 H HA -0.257 4.299 4.556 0.000 0.000 0.294 63 H C 2.127 177.444 175.328 -0.020 0.000 1.078 63 H CA 2.169 58.221 56.048 0.007 0.000 1.246 63 H CB 0.092 29.863 29.762 0.016 0.000 1.358 63 H HN 0.350 nan 8.280 nan 0.000 0.488 64 A N 1.810 124.693 122.820 0.106 0.000 1.917 64 A HA -0.218 4.102 4.320 0.000 0.000 0.219 64 A C 2.667 180.182 177.584 -0.115 0.000 1.182 64 A CA 1.868 53.907 52.037 0.004 0.000 0.633 64 A CB -0.762 18.218 19.000 -0.034 0.000 0.819 64 A HN 0.504 nan 8.150 nan 0.000 0.448 65 R N -0.361 119.985 120.500 -0.257 0.000 2.061 65 R HA -0.160 4.180 4.340 0.000 0.000 0.230 65 R C 1.424 177.646 176.300 -0.129 0.000 1.140 65 R CA 1.950 57.887 56.100 -0.271 0.000 0.940 65 R CB -0.590 29.427 30.300 -0.472 0.000 0.839 65 R HN 0.447 nan 8.270 nan 0.000 0.429 66 D N -0.556 119.777 120.400 -0.111 0.000 2.182 66 D HA -0.173 4.467 4.640 0.000 0.000 0.201 66 D C 1.765 178.019 176.300 -0.076 0.000 0.986 66 D CA 1.320 55.273 54.000 -0.078 0.000 0.847 66 D CB -0.413 40.352 40.800 -0.059 0.000 0.942 66 D HN 0.492 nan 8.370 nan 0.000 0.467 67 H N 0.040 118.999 119.070 -0.185 0.000 2.293 67 H HA -0.124 4.432 4.556 0.000 0.000 0.300 67 H C 2.314 177.628 175.328 -0.023 0.000 1.082 67 H CA 2.237 58.204 56.048 -0.134 0.000 1.308 67 H CB -0.368 29.288 29.762 -0.178 0.000 1.375 67 H HN 0.226 nan 8.280 nan 0.000 0.495 68 c N -0.128 118.534 118.600 0.103 0.000 2.422 68 c HA -0.088 4.482 4.570 0.000 0.000 0.279 68 c C 2.652 176.750 174.090 0.013 0.000 1.305 68 c CA 0.905 57.271 56.329 0.062 0.000 1.757 68 c CB -1.322 41.198 42.510 0.017 0.000 1.962 68 c HN 0.487 nan 8.230 nan 0.000 0.499 69 V N 2.146 122.045 119.914 -0.025 0.000 2.220 69 V HA -0.173 3.947 4.120 0.000 0.000 0.246 69 V C 3.178 179.256 176.094 -0.028 0.000 1.049 69 V CA 2.577 64.856 62.300 -0.035 0.000 1.003 69 V CB -1.606 30.187 31.823 -0.050 0.000 0.634 69 V HN 0.712 nan 8.190 nan 0.000 0.444 70 A N -1.052 121.741 122.820 -0.046 0.000 1.892 70 A HA -0.361 3.959 4.320 0.000 0.000 0.218 70 A C 2.055 179.635 177.584 -0.006 0.000 1.188 70 A CA 2.655 54.676 52.037 -0.027 0.000 0.631 70 A CB -1.081 17.862 19.000 -0.095 0.000 0.822 70 A HN 0.765 nan 8.150 nan 0.000 0.447 71 H N -0.630 118.371 119.070 -0.115 0.000 2.319 71 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 71 H C 1.899 177.213 175.328 -0.023 0.000 1.092 71 H CA 2.149 58.149 56.048 -0.079 0.000 1.302 71 H CB 0.079 29.790 29.762 -0.086 0.000 1.373 71 H HN 0.467 nan 8.280 nan 0.000 0.497 72 K N -0.537 119.945 120.400 0.138 0.000 2.356 72 K HA 0.016 4.336 4.320 0.000 0.000 0.195 72 K C 1.506 178.127 176.600 0.035 0.000 1.037 72 K CA 0.019 56.351 56.287 0.075 0.000 1.014 72 K CB 0.329 32.850 32.500 0.035 0.000 0.815 72 K HN 0.100 nan 8.250 nan 0.000 0.507 73 L N 0.687 121.916 121.223 0.010 0.000 1.863 73 L HA -0.087 4.253 4.340 0.000 0.000 0.225 73 L C 1.562 178.406 176.870 -0.043 0.000 1.098 73 L CA 1.575 56.374 54.840 -0.069 0.000 0.814 73 L CB -0.596 41.353 42.059 -0.184 0.000 0.888 73 L HN 0.028 nan 8.230 nan 0.000 0.431 74 F N 0.333 120.269 119.950 -0.024 0.000 2.213 74 F HA -0.418 4.109 4.527 0.000 0.000 0.299 74 F C 2.037 177.827 175.800 -0.017 0.000 1.036 74 F CA 1.664 59.650 58.000 -0.023 0.000 1.335 74 F CB -0.965 38.015 39.000 -0.034 0.000 1.082 74 F HN 0.447 nan 8.300 nan 0.000 0.518 75 N N -0.268 118.515 118.700 0.138 0.000 2.037 75 N HA -0.206 4.534 4.740 0.000 0.000 0.196 75 N C 1.932 177.477 175.510 0.059 0.000 1.034 75 N CA 1.949 55.048 53.050 0.082 0.000 0.861 75 N CB -0.763 37.758 38.487 0.056 0.000 1.039 75 N HN 0.140 nan 8.380 nan 0.000 0.427 76 S N 0.109 115.828 115.700 0.033 0.000 2.371 76 S HA 0.103 4.573 4.470 0.000 0.000 0.224 76 S C 0.676 175.287 174.600 0.019 0.000 1.029 76 S CA -0.018 58.191 58.200 0.015 0.000 0.978 76 S CB -0.216 62.981 63.200 -0.005 0.000 0.833 76 S HN 0.198 nan 8.310 nan 0.000 0.466 77 L N 2.564 123.794 121.223 0.013 0.000 2.678 77 L HA -0.052 4.288 4.340 0.000 0.000 0.285 77 L C 0.408 177.320 176.870 0.070 0.000 1.233 77 L CA 0.564 55.419 54.840 0.025 0.000 0.920 77 L CB 0.109 42.175 42.059 0.012 0.000 1.176 77 L HN 0.268 nan 8.230 nan 0.000 0.495 78 K N 0.000 120.428 120.400 0.047 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.314 56.287 0.044 0.000 0.838 78 K CB 0.000 32.515 32.500 0.025 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543