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 1zuk_1_B DATA FIRST_RESID 3 DATA SEQUENCE EPEVPFKVVA QFPYKSDYED DLNFEKDQEI IVTSVEDAEW YFGEYQDSNG DATA SEQUENCE DVIEGIFPKS FVAVQ 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.406 176.600 -0.323 0.000 1.382 3 E CA 0.000 56.234 56.400 -0.276 0.000 0.976 3 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 4 P HA 0.159 nan 4.420 nan 0.000 0.275 4 P C -0.522 176.710 177.300 -0.114 0.000 1.266 4 P CA -0.456 62.460 63.100 -0.307 0.000 0.793 4 P CB 0.634 32.148 31.700 -0.310 0.000 1.074 5 E N -0.380 119.834 120.200 0.023 0.000 2.452 5 E HA 0.123 4.433 4.350 -0.065 0.000 0.261 5 E C 0.180 176.941 176.600 0.267 0.000 0.987 5 E CA -0.369 56.103 56.400 0.121 0.000 0.926 5 E CB 0.549 30.294 29.700 0.076 0.000 0.934 5 E HN 0.312 nan 8.360 nan 0.000 0.452 6 V N 1.658 121.734 119.914 0.270 0.000 2.963 6 V HA 0.260 4.341 4.120 -0.065 0.000 0.306 6 V C -1.771 174.388 176.094 0.109 0.000 1.077 6 V CA -1.424 60.994 62.300 0.196 0.000 1.124 6 V CB 0.174 32.033 31.823 0.060 0.000 0.987 6 V HN 0.578 nan 8.190 nan 0.000 0.487 7 P HA 0.559 nan 4.420 nan 0.000 0.282 7 P C -1.073 176.273 177.300 0.077 0.000 1.249 7 P CA -0.167 62.921 63.100 -0.020 0.000 0.806 7 P CB 1.059 32.744 31.700 -0.024 0.000 0.984 8 F N -1.482 118.440 119.950 -0.046 0.000 2.626 8 F HA 0.652 5.135 4.527 -0.073 0.000 0.311 8 F C -0.618 175.142 175.800 -0.067 0.000 1.088 8 F CA -1.540 56.427 58.000 -0.056 0.000 0.949 8 F CB 1.683 40.643 39.000 -0.066 0.000 1.322 8 F HN 0.113 nan 8.300 nan 0.000 0.461 9 K N 2.261 122.758 120.400 0.162 0.000 2.172 9 K HA 0.686 4.967 4.320 -0.065 0.000 0.276 9 K C -0.986 175.685 176.600 0.119 0.000 1.013 9 K CA -0.703 55.617 56.287 0.055 0.000 0.913 9 K CB 1.515 34.034 32.500 0.032 0.000 1.055 9 K HN 0.794 nan 8.250 nan 0.000 0.461 10 V N 0.376 120.305 119.914 0.026 0.000 3.074 10 V HA 0.705 4.786 4.120 -0.065 0.000 0.314 10 V C -0.963 175.086 176.094 -0.076 0.000 1.117 10 V CA -0.879 61.446 62.300 0.042 0.000 1.014 10 V CB 1.977 33.871 31.823 0.118 0.000 1.057 10 V HN 0.411 nan 8.190 nan 0.000 0.438 11 V N 1.619 121.489 119.914 -0.073 0.000 2.531 11 V HA 0.784 4.864 4.120 -0.065 0.000 0.301 11 V C 0.653 176.653 176.094 -0.156 0.000 1.034 11 V CA -0.247 61.966 62.300 -0.145 0.000 0.865 11 V CB 1.363 33.124 31.823 -0.103 0.000 0.995 11 V HN 1.438 nan 8.190 nan 0.000 0.424 12 A N 3.750 126.411 122.820 -0.266 0.000 2.524 12 A HA 0.298 4.579 4.320 -0.065 0.000 0.250 12 A C 0.929 178.464 177.584 -0.082 0.000 1.078 12 A CA 0.013 51.955 52.037 -0.158 0.000 0.761 12 A CB 0.264 19.154 19.000 -0.182 0.000 1.012 12 A HN 0.831 nan 8.150 nan 0.000 0.500 13 Q N 0.966 120.710 119.800 -0.094 0.000 2.402 13 Q HA 0.220 4.521 4.340 -0.065 0.000 0.206 13 Q C -0.854 174.614 176.000 -0.886 0.000 0.919 13 Q CA 0.896 56.405 55.803 -0.491 0.000 0.923 13 Q CB 0.196 28.567 28.738 -0.611 0.000 1.048 13 Q HN 0.745 nan 8.270 nan 0.000 0.515 14 F N 0.330 120.329 119.950 0.082 0.000 2.645 14 F HA 0.430 4.919 4.527 -0.064 0.000 0.310 14 F C -2.351 173.635 175.800 0.311 0.000 1.102 14 F CA -2.686 55.358 58.000 0.073 0.000 0.952 14 F CB 1.445 40.317 39.000 -0.213 0.000 1.326 14 F HN -0.261 nan 8.300 nan 0.000 0.456 15 P HA 0.036 nan 4.420 nan 0.000 0.271 15 P C -1.508 176.029 177.300 0.396 0.000 1.218 15 P CA 0.108 63.414 63.100 0.343 0.000 0.780 15 P CB 0.914 32.734 31.700 0.201 0.000 0.901 16 Y N 2.781 122.960 120.300 -0.201 0.000 2.326 16 Y HA 0.339 4.855 4.550 -0.057 0.000 0.331 16 Y C 0.260 175.956 175.900 -0.339 0.000 0.962 16 Y CA -0.542 57.336 58.100 -0.371 0.000 1.167 16 Y CB 1.535 39.458 38.460 -0.894 0.000 1.148 16 Y HN 0.154 nan 8.280 nan 0.000 0.463 17 K N 4.059 124.136 120.400 -0.538 0.000 2.972 17 K HA 0.130 4.411 4.320 -0.065 0.000 0.209 17 K C 0.115 176.478 176.600 -0.395 0.000 1.128 17 K CA -0.208 55.866 56.287 -0.355 0.000 1.024 17 K CB 0.879 33.290 32.500 -0.149 0.000 0.754 17 K HN 0.612 nan 8.250 nan 0.000 0.454 18 S N 1.062 116.337 115.700 -0.708 0.000 2.563 18 S HA -0.021 4.410 4.470 -0.065 0.000 0.284 18 S C 0.556 175.066 174.600 -0.150 0.000 1.331 18 S CA 0.250 58.209 58.200 -0.402 0.000 1.047 18 S CB 0.472 63.401 63.200 -0.451 0.000 0.859 18 S HN 0.182 nan 8.310 nan 0.000 0.514 19 D N 2.056 122.423 120.400 -0.054 0.000 2.349 19 D HA 0.103 4.704 4.640 -0.065 0.000 0.214 19 D C -0.379 175.895 176.300 -0.044 0.000 1.063 19 D CA 0.269 54.231 54.000 -0.063 0.000 0.847 19 D CB -0.146 40.592 40.800 -0.103 0.000 0.933 19 D HN 0.613 nan 8.370 nan 0.000 0.513 20 Y N 2.118 122.381 120.300 -0.062 0.000 2.632 20 Y HA -0.038 4.479 4.550 -0.056 0.000 0.329 20 Y C 1.259 177.140 175.900 -0.031 0.000 1.174 20 Y CA 0.099 58.174 58.100 -0.042 0.000 1.469 20 Y CB 0.337 38.773 38.460 -0.041 0.000 1.242 20 Y HN -0.143 nan 8.280 nan 0.000 0.540 21 E N 3.162 123.413 120.200 0.086 0.000 2.452 21 E HA -0.130 4.181 4.350 -0.065 0.000 0.261 21 E C -0.260 176.393 176.600 0.088 0.000 0.987 21 E CA 0.406 56.843 56.400 0.060 0.000 0.926 21 E CB 0.271 29.987 29.700 0.027 0.000 0.934 21 E HN 0.778 nan 8.360 nan 0.000 0.452 22 D N 1.644 122.092 120.400 0.080 0.000 2.748 22 D HA -0.160 4.441 4.640 -0.065 0.000 0.189 22 D C -0.834 175.534 176.300 0.114 0.000 0.982 22 D CA 1.118 55.176 54.000 0.097 0.000 1.017 22 D CB -0.981 39.870 40.800 0.086 0.000 1.076 22 D HN 0.479 nan 8.370 nan 0.000 0.446 23 D N 0.274 120.750 120.400 0.126 0.000 2.345 23 D HA 0.376 4.977 4.640 -0.065 0.000 0.247 23 D C 0.326 176.755 176.300 0.214 0.000 1.108 23 D CA -0.405 53.717 54.000 0.204 0.000 0.894 23 D CB 0.803 41.764 40.800 0.268 0.000 1.203 23 D HN 0.052 nan 8.370 nan 0.000 0.430 24 L N 2.881 124.297 121.223 0.322 0.000 2.326 24 L HA 0.322 4.623 4.340 -0.065 0.000 0.278 24 L C -0.496 176.568 176.870 0.323 0.000 1.092 24 L CA -0.151 54.872 54.840 0.305 0.000 0.810 24 L CB 0.582 42.872 42.059 0.385 0.000 1.153 24 L HN 0.202 nan 8.230 nan 0.000 0.439 25 N N 3.614 122.432 118.700 0.198 0.000 2.335 25 N HA 0.774 5.475 4.740 -0.065 0.000 0.304 25 N C -1.316 174.313 175.510 0.198 0.000 1.135 25 N CA -0.120 52.932 53.050 0.004 0.000 0.817 25 N CB 1.652 40.109 38.487 -0.049 0.000 1.294 25 N HN 0.483 nan 8.380 nan 0.000 0.497 26 F N -2.211 117.855 119.950 0.194 0.000 2.741 26 F HA 0.521 5.004 4.527 -0.073 0.000 0.311 26 F C -0.585 175.267 175.800 0.086 0.000 1.149 26 F CA -1.111 56.955 58.000 0.110 0.000 0.930 26 F CB 0.900 39.851 39.000 -0.080 0.000 1.312 26 F HN 0.040 nan 8.300 nan 0.000 0.450 27 E N 0.901 121.274 120.200 0.289 0.000 2.283 27 E HA 0.215 4.525 4.350 -0.065 0.000 0.267 27 E C -0.749 175.992 176.600 0.234 0.000 1.045 27 E CA -0.982 55.539 56.400 0.202 0.000 0.884 27 E CB 1.574 31.337 29.700 0.105 0.000 1.106 27 E HN 0.680 nan 8.360 nan 0.000 0.408 28 K N 1.054 121.559 120.400 0.174 0.000 2.527 28 K HA -0.154 4.127 4.320 -0.065 0.000 0.278 28 K C -0.412 176.190 176.600 0.003 0.000 0.981 28 K CA 0.613 56.955 56.287 0.091 0.000 1.009 28 K CB 0.208 32.729 32.500 0.034 0.000 0.895 28 K HN 0.370 nan 8.250 nan 0.000 0.493 29 D N 0.249 120.614 120.400 -0.059 0.000 2.792 29 D HA -0.195 4.406 4.640 -0.065 0.000 0.192 29 D C -0.354 175.858 176.300 -0.147 0.000 1.007 29 D CA 1.077 55.019 54.000 -0.096 0.000 1.020 29 D CB -0.771 39.988 40.800 -0.069 0.000 1.089 29 D HN 0.640 nan 8.370 nan 0.000 0.438 30 Q N 1.768 121.449 119.800 -0.198 0.000 2.274 30 Q HA 0.160 4.461 4.340 -0.065 0.000 0.280 30 Q C -0.308 175.442 176.000 -0.416 0.000 1.047 30 Q CA 0.748 56.338 55.803 -0.356 0.000 0.907 30 Q CB 0.465 28.891 28.738 -0.520 0.000 1.171 30 Q HN 0.137 nan 8.270 nan 0.000 0.381 31 E N 3.986 123.988 120.200 -0.331 0.000 2.316 31 E HA 0.302 4.613 4.350 -0.065 0.000 0.275 31 E C -0.544 175.864 176.600 -0.320 0.000 1.029 31 E CA -0.081 56.161 56.400 -0.263 0.000 0.871 31 E CB 0.763 30.376 29.700 -0.146 0.000 1.022 31 E HN 0.569 nan 8.360 nan 0.000 0.418 32 I N 3.430 123.830 120.570 -0.282 0.000 2.647 32 I HA 0.273 4.404 4.170 -0.065 0.000 0.295 32 I C -0.589 175.458 176.117 -0.117 0.000 1.078 32 I CA -0.995 60.170 61.300 -0.225 0.000 1.048 32 I CB 1.717 39.454 38.000 -0.438 0.000 1.239 32 I HN 0.295 nan 8.210 nan 0.000 0.421 33 I N 5.944 126.479 120.570 -0.058 0.000 2.312 33 I HA 0.216 4.347 4.170 -0.065 0.000 0.291 33 I C 0.127 176.167 176.117 -0.128 0.000 1.031 33 I CA -0.627 60.619 61.300 -0.090 0.000 1.293 33 I CB 1.157 39.131 38.000 -0.043 0.000 1.403 33 I HN 0.157 nan 8.210 nan 0.000 0.484 34 V N 7.116 126.814 119.914 -0.359 0.000 2.427 34 V HA 0.108 4.189 4.120 -0.065 0.000 0.268 34 V C 1.466 177.329 176.094 -0.386 0.000 1.046 34 V CA 0.073 62.072 62.300 -0.503 0.000 0.970 34 V CB 0.849 31.894 31.823 -1.297 0.000 1.001 34 V HN 0.941 nan 8.190 nan 0.000 0.476 35 T N 0.080 114.579 114.554 -0.092 0.000 3.015 35 T HA 0.172 4.483 4.350 -0.065 0.000 0.250 35 T C 0.589 175.313 174.700 0.039 0.000 1.057 35 T CA 0.463 62.568 62.100 0.008 0.000 1.066 35 T CB 0.255 69.203 68.868 0.134 0.000 0.959 35 T HN 0.731 nan 8.240 nan 0.000 0.488 36 S N 0.012 115.763 115.700 0.085 0.000 2.550 36 S HA 0.632 5.063 4.470 -0.065 0.000 0.270 36 S C -1.242 173.445 174.600 0.145 0.000 1.145 36 S CA -0.942 57.310 58.200 0.088 0.000 0.852 36 S CB 1.846 65.079 63.200 0.054 0.000 1.119 36 S HN 0.104 nan 8.310 nan 0.000 0.465 37 V N 3.160 123.177 119.914 0.171 0.000 2.385 37 V HA 0.322 4.403 4.120 -0.065 0.000 0.269 37 V C 0.895 177.089 176.094 0.166 0.000 1.043 37 V CA -0.284 62.173 62.300 0.261 0.000 0.906 37 V CB 0.852 32.844 31.823 0.280 0.000 0.995 37 V HN 0.979 nan 8.190 nan 0.000 0.467 38 E N 3.071 123.372 120.200 0.170 0.000 2.122 38 E HA 0.025 4.336 4.350 -0.065 0.000 0.190 38 E C 0.307 176.964 176.600 0.096 0.000 0.977 38 E CA 1.007 57.477 56.400 0.115 0.000 0.820 38 E CB 0.384 30.164 29.700 0.134 0.000 0.770 38 E HN 1.033 nan 8.360 nan 0.000 0.462 39 D N -2.510 117.958 120.400 0.114 0.000 3.182 39 D HA 0.197 4.798 4.640 -0.065 0.000 0.352 39 D C 0.452 176.780 176.300 0.048 0.000 1.421 39 D CA 0.077 54.130 54.000 0.087 0.000 0.912 39 D CB -0.194 40.673 40.800 0.110 0.000 1.461 39 D HN -0.136 nan 8.370 nan 0.000 0.548 40 A N -0.693 122.141 122.820 0.023 0.000 2.070 40 A HA -0.052 4.229 4.320 -0.065 0.000 0.220 40 A C 1.393 178.902 177.584 -0.124 0.000 1.159 40 A CA 1.579 53.597 52.037 -0.031 0.000 0.656 40 A CB -0.568 18.419 19.000 -0.022 0.000 0.800 40 A HN 0.509 nan 8.150 nan 0.000 0.453 41 E N -3.226 116.880 120.200 -0.156 0.000 2.508 41 E HA 0.084 4.394 4.350 -0.065 0.000 0.217 41 E C -0.905 175.285 176.600 -0.683 0.000 0.896 41 E CA -0.324 55.827 56.400 -0.414 0.000 1.118 41 E CB 0.396 29.826 29.700 -0.450 0.000 1.133 41 E HN 0.702 nan 8.360 nan 0.000 0.526 42 W N 0.325 121.460 121.300 -0.275 0.000 2.702 42 W HA 0.427 5.078 4.660 -0.015 0.000 0.331 42 W C -0.548 175.776 176.519 -0.325 0.000 1.049 42 W CA -0.794 56.362 57.345 -0.315 0.000 1.230 42 W CB 0.808 30.160 29.460 -0.180 0.000 1.408 42 W HN -0.125 nan 8.180 nan 0.000 0.492 43 Y N 1.772 121.931 120.300 -0.234 0.000 2.453 43 Y HA 0.513 5.042 4.550 -0.035 0.000 0.326 43 Y C -0.399 175.297 175.900 -0.340 0.000 1.186 43 Y CA -2.034 55.840 58.100 -0.377 0.000 1.200 43 Y CB 0.923 38.932 38.460 -0.753 0.000 1.247 43 Y HN 0.273 nan 8.280 nan 0.000 0.482 44 F N 0.845 120.771 119.950 -0.040 0.000 2.482 44 F HA 0.796 5.281 4.527 -0.070 0.000 0.331 44 F C 0.058 175.925 175.800 0.112 0.000 1.115 44 F CA -0.239 57.787 58.000 0.044 0.000 0.955 44 F CB 1.304 40.332 39.000 0.046 0.000 1.136 44 F HN 0.538 nan 8.300 nan 0.000 0.452 45 G N 4.085 112.759 108.800 -0.210 0.000 2.561 45 G HA2 0.536 4.457 3.960 -0.065 0.000 0.310 45 G HA3 0.536 4.457 3.960 -0.065 0.000 0.310 45 G C -2.039 172.794 174.900 -0.113 0.000 1.292 45 G CA -0.712 44.392 45.100 0.007 0.000 0.811 45 G HN 0.790 nan 8.290 nan 0.000 0.482 46 E N -1.907 118.298 120.200 0.008 0.000 2.423 46 E HA 0.706 5.017 4.350 -0.065 0.000 0.280 46 E C -1.706 174.964 176.600 0.117 0.000 1.030 46 E CA -1.153 55.242 56.400 -0.009 0.000 0.812 46 E CB 2.299 31.981 29.700 -0.030 0.000 1.313 46 E HN 1.297 nan 8.360 nan 0.000 0.456 47 Y N -1.515 118.750 120.300 -0.058 0.000 2.677 47 Y HA 0.382 4.892 4.550 -0.067 0.000 0.334 47 Y C -1.559 174.327 175.900 -0.024 0.000 1.196 47 Y CA -1.242 56.828 58.100 -0.051 0.000 1.059 47 Y CB 1.441 39.854 38.460 -0.078 0.000 1.315 47 Y HN 0.631 nan 8.280 nan 0.000 0.455 48 Q N 2.848 122.709 119.800 0.103 0.000 2.322 48 Q HA 0.265 4.566 4.340 -0.065 0.000 0.256 48 Q C -0.850 175.219 176.000 0.115 0.000 0.960 48 Q CA -0.728 55.089 55.803 0.024 0.000 0.934 48 Q CB 0.778 29.541 28.738 0.042 0.000 1.200 48 Q HN 0.745 nan 8.270 nan 0.000 0.435 49 D N 1.446 121.839 120.400 -0.011 0.000 2.447 49 D HA -0.026 4.574 4.640 -0.065 0.000 0.265 49 D C 0.728 177.085 176.300 0.095 0.000 1.250 49 D CA -0.004 54.056 54.000 0.099 0.000 1.046 49 D CB 0.523 41.314 40.800 -0.015 0.000 1.095 49 D HN 0.475 nan 8.370 nan 0.000 0.555 50 S N -1.186 114.576 115.700 0.102 0.000 2.547 50 S HA -0.122 4.309 4.470 -0.065 0.000 0.235 50 S C 0.797 175.422 174.600 0.040 0.000 0.980 50 S CA 0.517 58.758 58.200 0.068 0.000 0.941 50 S CB -0.849 62.390 63.200 0.066 0.000 0.763 50 S HN 0.546 nan 8.310 nan 0.000 0.532 51 N N 0.759 119.476 118.700 0.030 0.000 2.280 51 N HA 0.375 5.076 4.740 -0.065 0.000 0.192 51 N C 0.933 176.448 175.510 0.009 0.000 1.109 51 N CA 0.351 53.410 53.050 0.015 0.000 0.855 51 N CB 0.513 39.006 38.487 0.009 0.000 0.974 51 N HN 0.534 nan 8.380 nan 0.000 0.482 52 G N 0.495 109.303 108.800 0.012 0.000 2.141 52 G HA2 -0.210 3.710 3.960 -0.065 0.000 0.242 52 G HA3 -0.210 3.710 3.960 -0.065 0.000 0.242 52 G C -0.911 173.985 174.900 -0.006 0.000 0.982 52 G CA -0.284 44.820 45.100 0.008 0.000 0.662 52 G HN 0.268 nan 8.290 nan 0.000 0.527 53 D N 0.333 120.720 120.400 -0.021 0.000 2.217 53 D HA 0.462 5.063 4.640 -0.065 0.000 0.243 53 D C 0.536 176.789 176.300 -0.078 0.000 1.054 53 D CA -0.376 53.599 54.000 -0.041 0.000 0.838 53 D CB 2.162 42.937 40.800 -0.042 0.000 1.162 53 D HN 0.060 nan 8.370 nan 0.000 0.472 54 V N 3.737 123.610 119.914 -0.068 0.000 2.479 54 V HA 0.150 4.231 4.120 -0.065 0.000 0.281 54 V C 0.668 176.681 176.094 -0.134 0.000 1.031 54 V CA -0.115 62.127 62.300 -0.097 0.000 1.038 54 V CB -0.137 31.659 31.823 -0.046 0.000 0.981 54 V HN 0.349 nan 8.190 nan 0.000 0.478 55 I N 2.861 123.280 120.570 -0.251 0.000 2.646 55 I HA 0.932 5.063 4.170 -0.065 0.000 0.299 55 I C -0.306 175.671 176.117 -0.233 0.000 1.036 55 I CA -0.719 60.436 61.300 -0.241 0.000 1.074 55 I CB 2.201 40.015 38.000 -0.309 0.000 1.258 55 I HN 0.755 nan 8.210 nan 0.000 0.430 56 E N 3.360 123.475 120.200 -0.141 0.000 2.416 56 E HA 0.927 5.238 4.350 -0.065 0.000 0.273 56 E C -0.534 175.941 176.600 -0.208 0.000 0.935 56 E CA -1.142 55.139 56.400 -0.198 0.000 0.784 56 E CB 2.559 32.201 29.700 -0.097 0.000 1.301 56 E HN 1.112 nan 8.360 nan 0.000 0.454 57 G N 0.378 108.869 108.800 -0.516 0.000 2.345 57 G HA2 0.291 4.212 3.960 -0.065 0.000 0.285 57 G HA3 0.291 4.212 3.960 -0.065 0.000 0.285 57 G C -1.284 173.525 174.900 -0.153 0.000 1.297 57 G CA -0.534 44.414 45.100 -0.254 0.000 0.875 57 G HN 0.898 nan 8.290 nan 0.000 0.506 58 I N -1.253 119.420 120.570 0.171 0.000 2.566 58 I HA 0.957 5.088 4.170 -0.065 0.000 0.303 58 I C -0.310 176.099 176.117 0.487 0.000 0.983 58 I CA -1.088 60.359 61.300 0.246 0.000 1.235 58 I CB 1.582 39.649 38.000 0.113 0.000 1.386 58 I HN 0.830 nan 8.210 nan 0.000 0.494 59 F N 1.793 121.994 119.950 0.419 0.000 2.713 59 F HA 0.767 5.258 4.527 -0.061 0.000 0.311 59 F C -3.162 172.665 175.800 0.045 0.000 1.141 59 F CA -2.780 55.361 58.000 0.235 0.000 0.939 59 F CB 0.565 39.746 39.000 0.303 0.000 1.325 59 F HN 0.172 nan 8.300 nan 0.000 0.453 60 P HA 0.228 nan 4.420 nan 0.000 0.271 60 P C -0.118 177.041 177.300 -0.234 0.000 1.220 60 P CA -0.269 62.414 63.100 -0.693 0.000 0.768 60 P CB 1.145 32.334 31.700 -0.851 0.000 0.848 61 K N 1.526 121.633 120.400 -0.487 0.000 2.103 61 K HA -0.148 4.133 4.320 -0.065 0.000 0.207 61 K C 1.897 178.494 176.600 -0.004 0.000 1.048 61 K CA 2.077 58.113 56.287 -0.418 0.000 0.930 61 K CB -0.482 31.577 32.500 -0.735 0.000 0.716 61 K HN 0.542 nan 8.250 nan 0.000 0.444 62 S N 0.456 116.147 115.700 -0.014 0.000 2.442 62 S HA -0.105 4.326 4.470 -0.065 0.000 0.236 62 S C 1.570 176.382 174.600 0.353 0.000 1.007 62 S CA 0.768 59.050 58.200 0.136 0.000 0.965 62 S CB -0.331 62.917 63.200 0.080 0.000 0.773 62 S HN 0.133 nan 8.310 nan 0.000 0.504 63 F N 2.195 122.237 119.950 0.154 0.000 2.797 63 F HA 0.380 4.856 4.527 -0.086 0.000 0.302 63 F C 0.956 176.994 175.800 0.396 0.000 1.130 63 F CA -0.675 57.564 58.000 0.398 0.000 1.387 63 F CB 0.152 39.378 39.000 0.377 0.000 1.107 63 F HN 0.210 nan 8.300 nan 0.000 0.577 64 V N -2.732 117.440 119.914 0.430 0.000 3.102 64 V HA 0.966 5.046 4.120 -0.065 0.000 0.312 64 V C -0.716 175.505 176.094 0.211 0.000 1.135 64 V CA -1.357 61.104 62.300 0.269 0.000 1.022 64 V CB 1.385 33.388 31.823 0.300 0.000 1.056 64 V HN -0.099 nan 8.190 nan 0.000 0.436 65 A N 1.588 124.483 122.820 0.125 0.000 2.371 65 A HA 0.815 5.096 4.320 -0.065 0.000 0.311 65 A C -0.514 177.129 177.584 0.098 0.000 1.068 65 A CA -0.718 51.378 52.037 0.098 0.000 0.744 65 A CB 1.624 20.642 19.000 0.029 0.000 1.239 65 A HN 1.392 nan 8.150 nan 0.000 0.435 66 V N 3.623 123.600 119.914 0.105 0.000 2.763 66 V HA 0.142 4.223 4.120 -0.065 0.000 0.306 66 V C 0.715 176.834 176.094 0.042 0.000 1.059 66 V CA 0.572 62.925 62.300 0.088 0.000 1.138 66 V CB -0.145 31.660 31.823 -0.029 0.000 0.940 66 V HN 1.125 nan 8.190 nan 0.000 0.489 67 Q N 0.000 119.836 119.800 0.061 0.000 0.000 67 Q HA 0.000 4.301 4.340 -0.065 0.000 0.000 67 Q CA 0.000 55.820 55.803 0.028 0.000 0.000 67 Q CB 0.000 28.741 28.738 0.005 0.000 0.000 67 Q HN 0.000 nan 8.270 nan 0.000 0.000