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 2rf0_1_D DATA FIRST_RESID 18 DATA SEQUENCE GPVWTAVFDY EAAGDEELTL RRGDRVQVLS QDCAVSGDEG WWTGQLPSGR DATA SEQUENCE VGVFPSNYVA P 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 18 G C 0.000 174.945 174.900 0.075 0.000 0.946 18 G CA 0.000 45.133 45.100 0.055 0.000 0.502 19 P HA 0.460 nan 4.420 nan 0.000 0.275 19 P C -0.522 176.902 177.300 0.206 0.000 1.227 19 P CA -0.280 62.891 63.100 0.118 0.000 0.781 19 P CB 1.879 33.672 31.700 0.155 0.000 0.906 20 V N 3.585 123.566 119.914 0.111 0.000 2.347 20 V HA 0.238 4.359 4.120 0.001 0.000 0.280 20 V C -0.359 175.809 176.094 0.124 0.000 1.021 20 V CA -0.337 62.053 62.300 0.150 0.000 0.847 20 V CB 0.582 32.444 31.823 0.065 0.000 0.990 20 V HN 0.562 nan 8.190 nan 0.000 0.444 21 W N 2.302 123.655 121.300 0.088 0.000 2.516 21 W HA 0.641 5.295 4.660 -0.010 0.000 0.343 21 W C 0.365 176.910 176.519 0.043 0.000 1.094 21 W CA -0.493 56.917 57.345 0.107 0.000 1.250 21 W CB 1.455 31.054 29.460 0.232 0.000 1.308 21 W HN 0.350 nan 8.180 nan 0.000 0.588 22 T N 2.285 116.984 114.554 0.241 0.000 2.779 22 T HA 0.574 4.925 4.350 0.001 0.000 0.280 22 T C 0.015 174.777 174.700 0.103 0.000 0.987 22 T CA -0.595 61.573 62.100 0.112 0.000 0.966 22 T CB 0.981 69.873 68.868 0.040 0.000 0.933 22 T HN 0.537 nan 8.240 nan 0.000 0.442 23 A N 2.475 125.329 122.820 0.058 0.000 2.520 23 A HA 0.336 4.656 4.320 0.001 0.000 0.245 23 A C 1.468 179.044 177.584 -0.013 0.000 1.072 23 A CA -0.308 51.762 52.037 0.054 0.000 0.761 23 A CB -0.081 18.953 19.000 0.057 0.000 1.004 23 A HN 1.012 nan 8.150 nan 0.000 0.499 24 V N 0.250 120.107 119.914 -0.094 0.000 3.523 24 V HA 0.470 4.591 4.120 0.001 0.000 0.255 24 V C 0.257 175.982 176.094 -0.616 0.000 1.226 24 V CA 0.283 62.357 62.300 -0.377 0.000 1.092 24 V CB -0.902 30.598 31.823 -0.539 0.000 0.817 24 V HN 0.555 nan 8.190 nan 0.000 0.458 25 F N 0.029 120.020 119.950 0.068 0.000 2.603 25 F HA 0.686 5.213 4.527 -0.000 0.000 0.317 25 F C -0.335 175.622 175.800 0.261 0.000 1.066 25 F CA -1.158 56.898 58.000 0.093 0.000 0.941 25 F CB 1.167 40.117 39.000 -0.083 0.000 1.291 25 F HN -0.187 nan 8.300 nan 0.000 0.472 26 D N 0.806 121.467 120.400 0.434 0.000 2.350 26 D HA 0.125 4.766 4.640 0.001 0.000 0.249 26 D C -1.296 175.273 176.300 0.447 0.000 1.119 26 D CA 0.388 54.584 54.000 0.327 0.000 0.886 26 D CB 0.893 41.809 40.800 0.193 0.000 1.195 26 D HN 0.393 nan 8.370 nan 0.000 0.437 27 Y N 0.213 120.584 120.300 0.119 0.000 2.346 27 Y HA 0.409 4.962 4.550 0.005 0.000 0.332 27 Y C -0.365 175.505 175.900 -0.050 0.000 0.985 27 Y CA -0.740 57.292 58.100 -0.113 0.000 1.112 27 Y CB 0.942 39.036 38.460 -0.609 0.000 1.170 27 Y HN 0.368 nan 8.280 nan 0.000 0.447 28 E N 4.071 123.827 120.200 -0.740 0.000 2.167 28 E HA 0.701 5.052 4.350 0.001 0.000 0.284 28 E C -0.231 175.874 176.600 -0.825 0.000 1.016 28 E CA -0.392 55.680 56.400 -0.546 0.000 0.817 28 E CB 0.903 30.423 29.700 -0.301 0.000 1.080 28 E HN 1.082 nan 8.360 nan 0.000 0.397 29 A N 1.593 124.187 122.820 -0.377 0.000 2.567 29 A HA 0.466 4.787 4.320 0.001 0.000 0.240 29 A C 1.439 178.957 177.584 -0.110 0.000 1.053 29 A CA 0.641 52.601 52.037 -0.128 0.000 0.755 29 A CB 0.005 19.018 19.000 0.022 0.000 0.978 29 A HN 1.667 nan 8.150 nan 0.000 0.507 30 A N 2.414 125.239 122.820 0.009 0.000 2.275 30 A HA 0.533 4.854 4.320 0.001 0.000 0.212 30 A C 1.049 178.642 177.584 0.015 0.000 1.201 30 A CA 0.993 53.042 52.037 0.021 0.000 0.843 30 A CB -0.283 18.774 19.000 0.095 0.000 0.873 30 A HN 1.992 nan 8.150 nan 0.000 0.492 31 G N -1.769 107.045 108.800 0.023 0.000 2.559 31 G HA2 0.402 4.363 3.960 0.001 0.000 0.291 31 G HA3 0.402 4.363 3.960 0.001 0.000 0.291 31 G C -0.852 174.058 174.900 0.017 0.000 1.424 31 G CA -0.210 44.892 45.100 0.004 0.000 0.786 31 G HN -0.132 nan 8.290 nan 0.000 0.485 32 D N 0.087 120.492 120.400 0.008 0.000 2.310 32 D HA -0.063 4.578 4.640 0.001 0.000 0.212 32 D C 2.158 178.475 176.300 0.029 0.000 0.965 32 D CA 1.084 55.095 54.000 0.018 0.000 0.879 32 D CB 0.326 41.132 40.800 0.010 0.000 0.921 32 D HN 0.670 nan 8.370 nan 0.000 0.510 33 E N 1.156 121.369 120.200 0.020 0.000 2.435 33 E HA -0.073 4.278 4.350 0.001 0.000 0.195 33 E C 0.013 176.655 176.600 0.070 0.000 1.029 33 E CA 0.343 56.759 56.400 0.027 0.000 0.865 33 E CB -0.009 29.683 29.700 -0.013 0.000 0.833 33 E HN 0.294 nan 8.360 nan 0.000 0.510 34 E N 1.058 121.319 120.200 0.102 0.000 2.222 34 E HA 0.437 4.788 4.350 0.001 0.000 0.272 34 E C -0.339 176.388 176.600 0.211 0.000 0.982 34 E CA -0.743 55.785 56.400 0.214 0.000 0.842 34 E CB 1.881 31.769 29.700 0.313 0.000 1.144 34 E HN 0.072 nan 8.360 nan 0.000 0.397 35 L N 1.535 122.921 121.223 0.272 0.000 2.395 35 L HA 0.216 4.557 4.340 0.001 0.000 0.269 35 L C 0.330 177.334 176.870 0.224 0.000 1.133 35 L CA -0.266 54.695 54.840 0.202 0.000 0.812 35 L CB 0.780 42.938 42.059 0.165 0.000 1.125 35 L HN 0.478 nan 8.230 nan 0.000 0.452 36 T N 4.181 118.802 114.554 0.113 0.000 2.771 36 T HA 0.501 4.852 4.350 0.001 0.000 0.291 36 T C -0.049 174.694 174.700 0.072 0.000 0.954 36 T CA -0.356 61.784 62.100 0.066 0.000 1.045 36 T CB 0.545 69.415 68.868 0.004 0.000 0.917 36 T HN 0.260 nan 8.240 nan 0.000 0.484 37 L N 3.881 125.165 121.223 0.101 0.000 2.325 37 L HA 0.654 4.995 4.340 0.001 0.000 0.278 37 L C 0.231 177.155 176.870 0.090 0.000 1.023 37 L CA -1.201 53.685 54.840 0.076 0.000 0.811 37 L CB 1.175 43.290 42.059 0.095 0.000 1.249 37 L HN 0.291 nan 8.230 nan 0.000 0.431 38 R N 2.185 122.722 120.500 0.062 0.000 2.637 38 R HA 0.407 4.748 4.340 0.001 0.000 0.291 38 R C -0.486 175.849 176.300 0.059 0.000 0.963 38 R CA -1.052 55.087 56.100 0.066 0.000 0.901 38 R CB 1.638 31.961 30.300 0.039 0.000 1.160 38 R HN 0.528 nan 8.270 nan 0.000 0.457 39 R N 0.526 121.066 120.500 0.065 0.000 2.504 39 R HA -0.072 4.269 4.340 0.001 0.000 0.302 39 R C 0.822 177.127 176.300 0.009 0.000 0.893 39 R CA 1.931 58.047 56.100 0.028 0.000 1.138 39 R CB -0.102 30.208 30.300 0.016 0.000 0.880 39 R HN 0.992 nan 8.270 nan 0.000 0.415 40 G N 2.849 111.647 108.800 -0.002 0.000 2.213 40 G HA2 -0.225 3.736 3.960 0.001 0.000 0.226 40 G HA3 -0.225 3.736 3.960 0.001 0.000 0.226 40 G C -0.203 174.699 174.900 0.003 0.000 0.992 40 G CA -0.065 45.032 45.100 -0.005 0.000 0.632 40 G HN 0.614 nan 8.290 nan 0.000 0.511 41 D N 1.065 121.469 120.400 0.006 0.000 2.493 41 D HA 0.358 4.998 4.640 0.001 0.000 0.240 41 D C 0.974 177.274 176.300 0.001 0.000 1.142 41 D CA 0.333 54.332 54.000 -0.001 0.000 0.872 41 D CB 0.412 41.205 40.800 -0.012 0.000 1.173 41 D HN 0.368 nan 8.370 nan 0.000 0.467 42 R N 1.477 121.979 120.500 0.005 0.000 2.202 42 R HA 0.377 4.718 4.340 0.001 0.000 0.334 42 R C -0.790 175.517 176.300 0.011 0.000 1.036 42 R CA -0.594 55.519 56.100 0.022 0.000 0.878 42 R CB 0.994 31.307 30.300 0.022 0.000 1.067 42 R HN 0.129 nan 8.270 nan 0.000 0.457 43 V N 3.945 123.873 119.914 0.023 0.000 2.357 43 V HA 0.158 4.278 4.120 0.001 0.000 0.284 43 V C 0.103 176.260 176.094 0.104 0.000 1.018 43 V CA -0.751 61.534 62.300 -0.025 0.000 0.841 43 V CB 1.320 32.988 31.823 -0.258 0.000 0.991 43 V HN 0.694 nan 8.190 nan 0.000 0.437 44 Q N 3.683 123.540 119.800 0.095 0.000 2.293 44 Q HA 0.358 4.698 4.340 0.001 0.000 0.263 44 Q C -0.875 175.234 176.000 0.182 0.000 1.002 44 Q CA -0.262 55.625 55.803 0.140 0.000 0.910 44 Q CB 1.353 30.146 28.738 0.092 0.000 1.185 44 Q HN 0.625 nan 8.270 nan 0.000 0.401 45 V N 7.193 127.253 119.914 0.243 0.000 2.408 45 V HA 0.037 4.157 4.120 0.001 0.000 0.267 45 V C 1.057 177.220 176.094 0.116 0.000 1.047 45 V CA 0.021 62.456 62.300 0.224 0.000 0.937 45 V CB 1.013 32.940 31.823 0.173 0.000 0.999 45 V HN 0.904 nan 8.190 nan 0.000 0.472 46 L N 3.179 124.466 121.223 0.106 0.000 2.249 46 L HA 0.223 4.564 4.340 0.001 0.000 0.207 46 L C 0.992 177.864 176.870 0.004 0.000 1.090 46 L CA 0.848 55.722 54.840 0.057 0.000 0.802 46 L CB 0.194 42.297 42.059 0.072 0.000 0.947 46 L HN 0.678 nan 8.230 nan 0.000 0.453 47 S N -1.518 114.166 115.700 -0.027 0.000 2.537 47 S HA 0.267 4.738 4.470 0.001 0.000 0.271 47 S C -0.343 174.095 174.600 -0.270 0.000 1.148 47 S CA -0.610 57.523 58.200 -0.112 0.000 0.868 47 S CB 1.745 64.915 63.200 -0.049 0.000 1.115 47 S HN 0.181 nan 8.310 nan 0.000 0.461 48 Q N 0.924 120.456 119.800 -0.447 0.000 2.319 48 Q HA 0.160 4.501 4.340 0.001 0.000 0.202 48 Q C -0.540 175.303 176.000 -0.261 0.000 0.896 48 Q CA -0.139 55.191 55.803 -0.789 0.000 0.942 48 Q CB 0.207 28.350 28.738 -0.992 0.000 1.083 48 Q HN 0.611 nan 8.270 nan 0.000 0.510 49 D N 0.415 120.739 120.400 -0.127 0.000 2.417 49 D HA -0.043 4.598 4.640 0.001 0.000 0.250 49 D C 1.035 177.352 176.300 0.028 0.000 1.166 49 D CA -0.302 53.678 54.000 -0.034 0.000 0.881 49 D CB 1.110 41.892 40.800 -0.031 0.000 1.164 49 D HN 0.285 nan 8.370 nan 0.000 0.467 50 C N 3.239 122.570 119.300 0.052 0.000 2.435 50 C HA 0.137 4.598 4.460 0.001 0.000 0.279 50 C C 2.457 177.466 174.990 0.031 0.000 1.321 50 C CA 0.553 59.611 59.018 0.066 0.000 1.752 50 C CB -1.253 26.530 27.740 0.071 0.000 1.959 50 C HN 0.617 nan 8.230 nan 0.000 0.500 51 A N 1.082 123.912 122.820 0.017 0.000 1.986 51 A HA -0.021 4.300 4.320 0.001 0.000 0.220 51 A C 2.360 179.947 177.584 0.004 0.000 1.171 51 A CA 2.482 54.523 52.037 0.006 0.000 0.640 51 A CB -0.658 18.343 19.000 0.002 0.000 0.811 51 A HN 0.570 nan 8.150 nan 0.000 0.451 52 V N -0.089 119.830 119.914 0.010 0.000 2.492 52 V HA -0.112 4.009 4.120 0.001 0.000 0.241 52 V C 2.847 178.953 176.094 0.020 0.000 1.041 52 V CA 1.901 64.208 62.300 0.012 0.000 1.057 52 V CB -0.479 31.350 31.823 0.011 0.000 0.711 52 V HN 0.759 nan 8.190 nan 0.000 0.468 53 S N 0.457 116.181 115.700 0.040 0.000 2.428 53 S HA 0.096 4.567 4.470 0.001 0.000 0.230 53 S C 1.794 176.385 174.600 -0.015 0.000 1.014 53 S CA 1.224 59.455 58.200 0.050 0.000 0.957 53 S CB 0.145 63.425 63.200 0.132 0.000 0.784 53 S HN 1.282 nan 8.310 nan 0.000 0.499 54 G N -0.303 108.487 108.800 -0.016 0.000 2.176 54 G HA2 0.054 4.014 3.960 0.001 0.000 0.253 54 G HA3 0.054 4.014 3.960 0.001 0.000 0.253 54 G C 0.025 174.882 174.900 -0.072 0.000 0.979 54 G CA 0.534 45.600 45.100 -0.056 0.000 0.641 54 G HN 1.399 nan 8.290 nan 0.000 0.530 55 D N -1.344 119.045 120.400 -0.018 0.000 2.836 55 D HA 0.854 5.495 4.640 0.001 0.000 0.215 55 D C -0.255 176.161 176.300 0.193 0.000 1.255 55 D CA 0.795 54.812 54.000 0.029 0.000 0.822 55 D CB 0.047 40.756 40.800 -0.152 0.000 1.656 55 D HN 1.605 nan 8.370 nan 0.000 0.511 56 E N -0.640 119.651 120.200 0.152 0.000 2.465 56 E HA 0.505 4.856 4.350 0.001 0.000 0.260 56 E C 1.557 178.246 176.600 0.148 0.000 0.980 56 E CA 0.766 57.247 56.400 0.135 0.000 0.927 56 E CB 0.096 29.844 29.700 0.081 0.000 0.934 56 E HN 2.476 nan 8.360 nan 0.000 0.459 57 G N 1.073 109.913 108.800 0.066 0.000 2.225 57 G HA2 -0.237 3.724 3.960 0.001 0.000 0.254 57 G HA3 -0.237 3.724 3.960 0.001 0.000 0.254 57 G C 0.075 174.668 174.900 -0.511 0.000 0.988 57 G CA 0.170 45.150 45.100 -0.201 0.000 0.625 57 G HN 0.712 nan 8.290 nan 0.000 0.527 58 W N 0.423 121.574 121.300 -0.249 0.000 2.351 58 W HA 0.739 5.397 4.660 -0.003 0.000 0.311 58 W C -0.016 176.426 176.519 -0.127 0.000 1.168 58 W CA -0.832 56.319 57.345 -0.325 0.000 1.200 58 W CB 0.551 29.894 29.460 -0.195 0.000 1.221 58 W HN 0.093 nan 8.180 nan 0.000 0.519 59 W N 0.975 121.984 121.300 -0.484 0.000 2.655 59 W HA 0.519 5.187 4.660 0.014 0.000 0.358 59 W C -0.364 175.989 176.519 -0.277 0.000 1.100 59 W CA -1.830 55.233 57.345 -0.469 0.000 1.195 59 W CB 0.692 29.715 29.460 -0.729 0.000 1.403 59 W HN -0.087 nan 8.180 nan 0.000 0.589 60 T N 1.473 116.141 114.554 0.190 0.000 2.767 60 T HA 0.670 5.021 4.350 0.001 0.000 0.284 60 T C 0.138 175.062 174.700 0.374 0.000 0.973 60 T CA -0.320 61.930 62.100 0.250 0.000 0.996 60 T CB 1.213 70.165 68.868 0.140 0.000 0.927 60 T HN 0.544 nan 8.240 nan 0.000 0.456 61 G N 1.449 110.525 108.800 0.460 0.000 2.658 61 G HA2 0.656 4.617 3.960 0.001 0.000 0.292 61 G HA3 0.656 4.617 3.960 0.001 0.000 0.292 61 G C -1.703 173.297 174.900 0.166 0.000 1.320 61 G CA -0.672 44.636 45.100 0.347 0.000 0.933 61 G HN 0.619 nan 8.290 nan 0.000 0.476 62 Q N 0.320 120.178 119.800 0.097 0.000 2.292 62 Q HA 0.525 4.866 4.340 0.001 0.000 0.270 62 Q C -0.802 175.213 176.000 0.026 0.000 1.024 62 Q CA -0.585 55.255 55.803 0.061 0.000 0.768 62 Q CB 1.786 30.561 28.738 0.063 0.000 1.250 62 Q HN 0.482 nan 8.270 nan 0.000 0.447 63 L N 4.663 125.893 121.223 0.012 0.000 2.468 63 L HA 0.315 4.655 4.340 0.001 0.000 0.254 63 L C -1.529 175.347 176.870 0.011 0.000 1.171 63 L CA -1.836 53.003 54.840 -0.002 0.000 0.809 63 L CB 0.326 42.382 42.059 -0.005 0.000 1.155 63 L HN 0.620 nan 8.230 nan 0.000 0.473 64 P HA -0.156 nan 4.420 nan 0.000 0.218 64 P C 1.523 178.830 177.300 0.012 0.000 1.148 64 P CA 1.219 64.326 63.100 0.012 0.000 0.822 64 P CB 0.061 31.767 31.700 0.009 0.000 0.784 65 S N -1.357 114.350 115.700 0.012 0.000 2.440 65 S HA -0.050 4.421 4.470 0.001 0.000 0.238 65 S C 1.856 176.466 174.600 0.016 0.000 1.010 65 S CA 1.335 59.543 58.200 0.013 0.000 0.972 65 S CB -1.580 61.628 63.200 0.013 0.000 0.774 65 S HN 0.331 nan 8.310 nan 0.000 0.501 66 G N 0.627 109.439 108.800 0.020 0.000 2.176 66 G HA2 -0.273 3.688 3.960 0.001 0.000 0.232 66 G HA3 -0.273 3.688 3.960 0.001 0.000 0.232 66 G C 0.134 175.051 174.900 0.028 0.000 0.986 66 G CA 0.032 45.146 45.100 0.024 0.000 0.643 66 G HN 0.801 nan 8.290 nan 0.000 0.522 67 R N 0.729 121.246 120.500 0.028 0.000 2.489 67 R HA 0.498 4.839 4.340 0.001 0.000 0.287 67 R C 0.021 176.349 176.300 0.048 0.000 1.053 67 R CA 0.226 56.347 56.100 0.035 0.000 1.036 67 R CB 0.565 30.884 30.300 0.032 0.000 0.966 67 R HN 0.271 nan 8.270 nan 0.000 0.432 68 V N 4.465 124.414 119.914 0.057 0.000 2.513 68 V HA 0.889 5.009 4.120 0.001 0.000 0.299 68 V C 0.627 176.779 176.094 0.096 0.000 1.035 68 V CA 0.153 62.500 62.300 0.078 0.000 0.889 68 V CB 1.510 33.374 31.823 0.068 0.000 0.988 68 V HN 0.986 nan 8.190 nan 0.000 0.440 69 G N 2.291 111.175 108.800 0.142 0.000 2.488 69 G HA2 0.603 4.564 3.960 0.001 0.000 0.301 69 G HA3 0.603 4.564 3.960 0.001 0.000 0.301 69 G C -1.175 173.878 174.900 0.255 0.000 1.339 69 G CA 0.003 45.200 45.100 0.163 0.000 0.803 69 G HN 1.052 nan 8.290 nan 0.000 0.482 70 V N -1.292 118.775 119.914 0.255 0.000 2.716 70 V HA 0.957 5.078 4.120 0.001 0.000 0.304 70 V C -0.349 176.052 176.094 0.511 0.000 1.053 70 V CA -0.861 61.640 62.300 0.335 0.000 0.984 70 V CB 0.835 32.791 31.823 0.222 0.000 1.021 70 V HN 1.503 nan 8.190 nan 0.000 0.467 71 F N 1.167 121.280 119.950 0.272 0.000 2.645 71 F HA 0.940 5.469 4.527 0.004 0.000 0.310 71 F C -3.142 172.315 175.800 -0.572 0.000 1.102 71 F CA -2.756 55.224 58.000 -0.032 0.000 0.952 71 F CB 1.689 40.642 39.000 -0.078 0.000 1.326 71 F HN 0.394 nan 8.300 nan 0.000 0.456 72 P HA 0.133 nan 4.420 nan 0.000 0.282 72 P C 0.355 177.126 177.300 -0.882 0.000 1.274 72 P CA -0.140 62.057 63.100 -1.505 0.000 0.770 72 P CB 1.527 32.297 31.700 -1.551 0.000 0.867 73 S N 2.757 117.735 115.700 -1.202 0.000 2.474 73 S HA -0.151 4.320 4.470 0.001 0.000 0.235 73 S C 1.299 175.494 174.600 -0.675 0.000 0.997 73 S CA 0.610 58.009 58.200 -1.335 0.000 0.949 73 S CB -1.032 60.663 63.200 -2.507 0.000 0.766 73 S HN 0.479 nan 8.310 nan 0.000 0.517 74 N N 0.428 118.872 118.700 -0.427 0.000 2.571 74 N HA -0.088 4.653 4.740 0.001 0.000 0.189 74 N C 0.353 175.838 175.510 -0.042 0.000 1.154 74 N CA 0.531 53.459 53.050 -0.203 0.000 0.907 74 N CB -0.755 37.607 38.487 -0.209 0.000 0.977 74 N HN 0.541 nan 8.380 nan 0.000 0.449 75 Y N 0.312 120.548 120.300 -0.107 0.000 2.458 75 Y HA 0.263 4.813 4.550 -0.001 0.000 0.256 75 Y C 0.960 176.911 175.900 0.085 0.000 1.159 75 Y CA -0.653 57.510 58.100 0.105 0.000 1.261 75 Y CB 0.483 38.984 38.460 0.069 0.000 1.119 75 Y HN 0.022 nan 8.280 nan 0.000 0.524 76 V N -2.166 117.851 119.914 0.171 0.000 2.864 76 V HA 1.022 5.143 4.120 0.001 0.000 0.314 76 V C -0.461 175.824 176.094 0.319 0.000 1.073 76 V CA -1.244 61.192 62.300 0.227 0.000 0.956 76 V CB 1.502 33.508 31.823 0.305 0.000 1.023 76 V HN -0.060 nan 8.190 nan 0.000 0.435 77 A N 3.332 126.367 122.820 0.358 0.000 2.479 77 A HA 1.050 5.371 4.320 0.001 0.000 0.296 77 A C -2.961 174.746 177.584 0.204 0.000 1.121 77 A CA -1.984 50.250 52.037 0.329 0.000 0.743 77 A CB 1.529 20.590 19.000 0.102 0.000 1.323 77 A HN 0.764 nan 8.150 nan 0.000 0.415 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P CA 0.000 62.854 63.100 -0.410 0.000 0.800 78 P CB 0.000 31.462 31.700 -0.397 0.000 0.726