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 1tg0_1_A DATA FIRST_RESID 1 DATA SEQUENCE EPEVPFKVVA QFPYKSDYED DLNFEKDQEI IVTSVEDAEW YFGEYQDSNG DATA SEQUENCE DVIEGIFPKS FVAVQG 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.443 176.600 -0.261 0.000 1.382 1 E CA 0.000 56.306 56.400 -0.157 0.000 0.976 1 E CB 0.000 29.653 29.700 -0.079 0.000 0.812 2 P HA 0.220 nan 4.420 nan 0.000 0.276 2 P C -0.856 176.302 177.300 -0.236 0.000 1.252 2 P CA -0.339 62.500 63.100 -0.435 0.000 0.802 2 P CB 0.582 31.891 31.700 -0.652 0.000 1.035 3 E N -0.156 120.030 120.200 -0.023 0.000 2.366 3 E HA 0.196 4.552 4.350 0.010 0.000 0.266 3 E C -0.308 176.464 176.600 0.285 0.000 1.051 3 E CA -0.720 55.749 56.400 0.115 0.000 0.884 3 E CB 0.895 30.638 29.700 0.072 0.000 1.006 3 E HN 0.122 nan 8.360 nan 0.000 0.417 4 V N 4.541 124.640 119.914 0.309 0.000 2.872 4 V HA 0.024 4.150 4.120 0.010 0.000 0.307 4 V C -1.718 174.458 176.094 0.136 0.000 1.072 4 V CA -0.817 61.622 62.300 0.232 0.000 1.148 4 V CB 0.335 32.224 31.823 0.110 0.000 0.954 4 V HN 0.671 nan 8.190 nan 0.000 0.490 5 P HA 0.466 nan 4.420 nan 0.000 0.282 5 P C -1.191 176.179 177.300 0.116 0.000 1.249 5 P CA -0.128 62.985 63.100 0.022 0.000 0.806 5 P CB 0.866 32.568 31.700 0.003 0.000 0.984 6 F N -1.450 118.479 119.950 -0.036 0.000 2.668 6 F HA 0.612 5.145 4.527 0.009 0.000 0.309 6 F C -0.800 174.967 175.800 -0.055 0.000 1.117 6 F CA -1.431 56.544 58.000 -0.042 0.000 0.951 6 F CB 1.424 40.395 39.000 -0.049 0.000 1.323 6 F HN 0.011 nan 8.300 nan 0.000 0.451 7 K N 2.184 122.676 120.400 0.154 0.000 2.174 7 K HA 0.683 5.009 4.320 0.010 0.000 0.275 7 K C -0.660 176.016 176.600 0.127 0.000 1.015 7 K CA -0.891 55.427 56.287 0.051 0.000 0.933 7 K CB 2.028 34.553 32.500 0.042 0.000 1.025 7 K HN 0.687 nan 8.250 nan 0.000 0.463 8 V N -1.304 118.623 119.914 0.023 0.000 3.102 8 V HA 0.679 4.805 4.120 0.010 0.000 0.312 8 V C -0.854 175.211 176.094 -0.048 0.000 1.135 8 V CA -0.939 61.393 62.300 0.054 0.000 1.022 8 V CB 2.091 33.985 31.823 0.119 0.000 1.056 8 V HN 0.398 nan 8.190 nan 0.000 0.436 9 V N 1.779 121.671 119.914 -0.037 0.000 2.531 9 V HA 0.781 4.906 4.120 0.010 0.000 0.301 9 V C 0.658 176.694 176.094 -0.097 0.000 1.034 9 V CA -0.192 62.047 62.300 -0.103 0.000 0.865 9 V CB 1.438 33.220 31.823 -0.069 0.000 0.995 9 V HN 1.465 nan 8.190 nan 0.000 0.424 10 A N 3.917 126.623 122.820 -0.191 0.000 2.524 10 A HA 0.273 4.599 4.320 0.010 0.000 0.250 10 A C 0.991 178.573 177.584 -0.003 0.000 1.078 10 A CA 0.037 52.039 52.037 -0.058 0.000 0.761 10 A CB 0.277 19.242 19.000 -0.058 0.000 1.012 10 A HN 0.827 nan 8.150 nan 0.000 0.500 11 Q N 0.911 120.734 119.800 0.038 0.000 2.354 11 Q HA 0.205 4.551 4.340 0.010 0.000 0.203 11 Q C -0.794 174.838 176.000 -0.613 0.000 0.933 11 Q CA 1.034 56.704 55.803 -0.220 0.000 0.901 11 Q CB 0.148 28.809 28.738 -0.128 0.000 1.007 11 Q HN 0.729 nan 8.270 nan 0.000 0.495 12 F N 0.266 120.320 119.950 0.173 0.000 2.631 12 F HA 0.382 4.916 4.527 0.012 0.000 0.308 12 F C -2.268 173.768 175.800 0.394 0.000 1.097 12 F CA -2.596 55.521 58.000 0.196 0.000 0.952 12 F CB 1.834 40.860 39.000 0.043 0.000 1.307 12 F HN -0.242 nan 8.300 nan 0.000 0.450 13 P HA 0.017 nan 4.420 nan 0.000 0.271 13 P C -1.444 176.031 177.300 0.291 0.000 1.216 13 P CA 0.110 63.395 63.100 0.308 0.000 0.776 13 P CB 0.813 32.614 31.700 0.169 0.000 0.881 14 Y N 3.412 123.485 120.300 -0.379 0.000 2.376 14 Y HA 0.341 4.895 4.550 0.006 0.000 0.326 14 Y C -0.604 174.962 175.900 -0.556 0.000 0.970 14 Y CA -0.767 56.912 58.100 -0.702 0.000 1.248 14 Y CB 1.155 38.861 38.460 -1.257 0.000 1.117 14 Y HN 0.135 nan 8.280 nan 0.000 0.476 15 K N 4.715 124.653 120.400 -0.769 0.000 2.345 15 K HA 0.637 4.963 4.320 0.010 0.000 0.255 15 K C -0.873 175.278 176.600 -0.749 0.000 0.934 15 K CA -0.534 55.381 56.287 -0.621 0.000 0.801 15 K CB 1.931 34.245 32.500 -0.309 0.000 1.137 15 K HN 0.715 nan 8.250 nan 0.000 0.424 16 S N -0.040 115.267 115.700 -0.654 0.000 2.685 16 S HA 0.410 4.885 4.470 0.010 0.000 0.282 16 S C -0.359 173.974 174.600 -0.445 0.000 1.159 16 S CA -0.751 57.115 58.200 -0.557 0.000 0.833 16 S CB 1.605 64.508 63.200 -0.494 0.000 1.151 16 S HN 0.428 nan 8.310 nan 0.000 0.485 17 D N -0.128 119.891 120.400 -0.636 0.000 2.349 17 D HA 0.175 4.821 4.640 0.010 0.000 0.214 17 D C -0.832 175.255 176.300 -0.355 0.000 1.063 17 D CA 0.561 54.266 54.000 -0.491 0.000 0.847 17 D CB 0.012 40.513 40.800 -0.498 0.000 0.933 17 D HN 0.465 nan 8.370 nan 0.000 0.513 18 Y N 1.423 121.703 120.300 -0.034 0.000 2.335 18 Y HA 0.133 4.690 4.550 0.012 0.000 0.339 18 Y C 1.611 177.506 175.900 -0.009 0.000 0.987 18 Y CA -1.323 56.767 58.100 -0.016 0.000 1.140 18 Y CB 1.121 39.577 38.460 -0.006 0.000 1.173 18 Y HN -0.229 nan 8.280 nan 0.000 0.486 19 E N 1.660 121.946 120.200 0.144 0.000 2.118 19 E HA -0.270 4.085 4.350 0.010 0.000 0.195 19 E C 0.731 177.383 176.600 0.086 0.000 0.992 19 E CA 1.697 58.145 56.400 0.080 0.000 0.804 19 E CB 0.196 29.931 29.700 0.058 0.000 0.741 19 E HN 0.867 nan 8.360 nan 0.000 0.458 20 D N 0.466 120.924 120.400 0.096 0.000 2.340 20 D HA -0.020 4.626 4.640 0.010 0.000 0.220 20 D C -0.469 175.909 176.300 0.129 0.000 1.039 20 D CA -0.012 54.044 54.000 0.094 0.000 0.866 20 D CB 0.040 40.874 40.800 0.056 0.000 0.913 20 D HN 0.041 nan 8.370 nan 0.000 0.523 21 D N -0.030 120.471 120.400 0.168 0.000 2.344 21 D HA 0.147 4.793 4.640 0.010 0.000 0.244 21 D C -0.121 176.307 176.300 0.213 0.000 1.134 21 D CA -0.413 53.746 54.000 0.265 0.000 0.930 21 D CB 0.970 42.001 40.800 0.385 0.000 1.175 21 D HN 0.023 nan 8.370 nan 0.000 0.437 22 L N 1.759 123.167 121.223 0.307 0.000 2.292 22 L HA 0.294 4.640 4.340 0.010 0.000 0.284 22 L C -0.313 176.749 176.870 0.320 0.000 1.065 22 L CA 0.011 55.024 54.840 0.288 0.000 0.806 22 L CB 0.247 42.513 42.059 0.345 0.000 1.175 22 L HN 0.278 nan 8.230 nan 0.000 0.431 23 N N 4.195 123.002 118.700 0.179 0.000 2.362 23 N HA 0.805 5.550 4.740 0.010 0.000 0.299 23 N C -1.608 173.989 175.510 0.145 0.000 1.170 23 N CA -0.515 52.497 53.050 -0.063 0.000 0.825 23 N CB 1.764 40.158 38.487 -0.155 0.000 1.299 23 N HN 0.485 nan 8.380 nan 0.000 0.502 24 F N -1.938 118.063 119.950 0.085 0.000 2.770 24 F HA 0.426 4.960 4.527 0.011 0.000 0.313 24 F C -1.067 174.727 175.800 -0.010 0.000 1.154 24 F CA -1.190 56.807 58.000 -0.004 0.000 0.923 24 F CB 0.743 39.618 39.000 -0.208 0.000 1.301 24 F HN 0.243 nan 8.300 nan 0.000 0.449 25 E N 0.647 120.962 120.200 0.192 0.000 2.280 25 E HA 0.272 4.628 4.350 0.010 0.000 0.264 25 E C -0.884 175.825 176.600 0.181 0.000 1.064 25 E CA -1.304 55.176 56.400 0.133 0.000 0.900 25 E CB 1.243 30.977 29.700 0.057 0.000 1.123 25 E HN 0.568 nan 8.360 nan 0.000 0.418 26 K N 1.026 121.505 120.400 0.131 0.000 2.527 26 K HA -0.164 4.162 4.320 0.010 0.000 0.278 26 K C -0.610 175.985 176.600 -0.008 0.000 0.981 26 K CA 0.731 57.059 56.287 0.068 0.000 1.009 26 K CB 0.166 32.675 32.500 0.014 0.000 0.895 26 K HN 0.498 nan 8.250 nan 0.000 0.493 27 D N 0.239 120.607 120.400 -0.054 0.000 2.748 27 D HA -0.188 4.458 4.640 0.010 0.000 0.189 27 D C -0.352 175.867 176.300 -0.135 0.000 0.982 27 D CA 1.028 54.975 54.000 -0.089 0.000 1.017 27 D CB -0.855 39.901 40.800 -0.073 0.000 1.076 27 D HN 0.632 nan 8.370 nan 0.000 0.446 28 Q N 1.618 121.305 119.800 -0.189 0.000 2.300 28 Q HA 0.198 4.544 4.340 0.010 0.000 0.280 28 Q C -0.190 175.590 176.000 -0.366 0.000 1.033 28 Q CA 0.522 56.123 55.803 -0.338 0.000 0.903 28 Q CB 0.606 29.023 28.738 -0.534 0.000 1.195 28 Q HN 0.290 nan 8.270 nan 0.000 0.386 29 E N 3.719 123.749 120.200 -0.284 0.000 2.289 29 E HA 0.402 4.758 4.350 0.010 0.000 0.278 29 E C -0.907 175.542 176.600 -0.252 0.000 1.032 29 E CA -0.293 55.975 56.400 -0.219 0.000 0.854 29 E CB 0.579 30.207 29.700 -0.119 0.000 1.046 29 E HN 0.670 nan 8.360 nan 0.000 0.409 30 I N 4.817 125.245 120.570 -0.237 0.000 2.647 30 I HA 0.312 4.488 4.170 0.010 0.000 0.295 30 I C -0.532 175.511 176.117 -0.124 0.000 1.078 30 I CA -0.868 60.310 61.300 -0.203 0.000 1.048 30 I CB 1.979 39.728 38.000 -0.418 0.000 1.239 30 I HN 0.470 nan 8.210 nan 0.000 0.421 31 I N 5.568 126.093 120.570 -0.076 0.000 2.304 31 I HA 0.228 4.403 4.170 0.010 0.000 0.291 31 I C -0.222 175.803 176.117 -0.155 0.000 1.018 31 I CA -0.782 60.451 61.300 -0.112 0.000 1.260 31 I CB 1.251 39.219 38.000 -0.053 0.000 1.390 31 I HN 0.170 nan 8.210 nan 0.000 0.475 32 V N 5.918 125.593 119.914 -0.397 0.000 2.439 32 V HA 0.047 4.172 4.120 0.010 0.000 0.271 32 V C 1.274 177.148 176.094 -0.367 0.000 1.040 32 V CA 0.294 62.270 62.300 -0.540 0.000 1.002 32 V CB 0.867 31.867 31.823 -1.371 0.000 1.000 32 V HN 0.958 nan 8.190 nan 0.000 0.477 33 T N 0.008 114.520 114.554 -0.071 0.000 2.985 33 T HA 0.242 4.598 4.350 0.010 0.000 0.254 33 T C 0.557 175.307 174.700 0.083 0.000 1.021 33 T CA 0.313 62.437 62.100 0.039 0.000 0.957 33 T CB 0.477 69.431 68.868 0.143 0.000 1.047 33 T HN 0.562 nan 8.240 nan 0.000 0.511 34 S N -0.041 115.734 115.700 0.125 0.000 2.537 34 S HA 0.597 5.072 4.470 0.010 0.000 0.270 34 S C -1.619 173.085 174.600 0.172 0.000 1.142 34 S CA -0.587 57.681 58.200 0.114 0.000 0.870 34 S CB 1.983 65.218 63.200 0.058 0.000 1.112 34 S HN 0.153 nan 8.310 nan 0.000 0.466 35 V N 5.128 125.157 119.914 0.192 0.000 2.333 35 V HA 0.369 4.495 4.120 0.010 0.000 0.274 35 V C 0.815 177.016 176.094 0.179 0.000 1.028 35 V CA -0.321 62.144 62.300 0.276 0.000 0.851 35 V CB 1.272 33.280 31.823 0.308 0.000 1.000 35 V HN 0.910 nan 8.190 nan 0.000 0.456 36 E N 3.130 123.437 120.200 0.178 0.000 2.051 36 E HA 0.022 4.378 4.350 0.010 0.000 0.189 36 E C 0.315 176.980 176.600 0.108 0.000 0.979 36 E CA 1.092 57.568 56.400 0.127 0.000 0.803 36 E CB 0.345 30.133 29.700 0.147 0.000 0.761 36 E HN 1.000 nan 8.360 nan 0.000 0.451 37 D N -2.499 117.976 120.400 0.125 0.000 3.182 37 D HA 0.234 4.880 4.640 0.010 0.000 0.352 37 D C 0.429 176.762 176.300 0.055 0.000 1.421 37 D CA 0.074 54.131 54.000 0.095 0.000 0.912 37 D CB -0.118 40.752 40.800 0.116 0.000 1.461 37 D HN -0.103 nan 8.370 nan 0.000 0.548 38 A N -0.680 122.159 122.820 0.031 0.000 2.067 38 A HA -0.078 4.248 4.320 0.010 0.000 0.219 38 A C 1.753 179.274 177.584 -0.105 0.000 1.158 38 A CA 2.068 54.092 52.037 -0.023 0.000 0.661 38 A CB -0.747 18.245 19.000 -0.014 0.000 0.801 38 A HN 0.603 nan 8.150 nan 0.000 0.452 39 E N -2.476 117.665 120.200 -0.099 0.000 2.290 39 E HA 0.035 4.391 4.350 0.010 0.000 0.197 39 E C -0.436 175.826 176.600 -0.564 0.000 0.948 39 E CA -0.259 55.943 56.400 -0.330 0.000 0.895 39 E CB 0.176 29.664 29.700 -0.353 0.000 0.865 39 E HN 0.643 nan 8.360 nan 0.000 0.486 40 W N 0.071 121.242 121.300 -0.216 0.000 2.632 40 W HA 0.423 5.085 4.660 0.002 0.000 0.328 40 W C -0.907 175.451 176.519 -0.267 0.000 1.044 40 W CA -0.846 56.350 57.345 -0.249 0.000 1.225 40 W CB 0.865 30.258 29.460 -0.111 0.000 1.396 40 W HN -0.063 nan 8.180 nan 0.000 0.499 41 Y N 1.782 121.952 120.300 -0.217 0.000 2.453 41 Y HA 0.517 5.074 4.550 0.012 0.000 0.326 41 Y C -0.415 175.333 175.900 -0.253 0.000 1.186 41 Y CA -2.094 55.792 58.100 -0.357 0.000 1.200 41 Y CB 0.965 38.937 38.460 -0.813 0.000 1.247 41 Y HN 0.270 nan 8.280 nan 0.000 0.482 42 F N 0.705 120.666 119.950 0.018 0.000 2.495 42 F HA 0.802 5.333 4.527 0.007 0.000 0.327 42 F C 0.064 175.956 175.800 0.153 0.000 1.103 42 F CA -0.202 57.860 58.000 0.104 0.000 0.949 42 F CB 1.391 40.438 39.000 0.078 0.000 1.142 42 F HN 0.544 nan 8.300 nan 0.000 0.457 43 G N 3.990 112.722 108.800 -0.113 0.000 2.561 43 G HA2 0.514 4.480 3.960 0.010 0.000 0.310 43 G HA3 0.514 4.480 3.960 0.010 0.000 0.310 43 G C -2.064 172.772 174.900 -0.106 0.000 1.292 43 G CA -0.740 44.378 45.100 0.029 0.000 0.811 43 G HN 0.782 nan 8.290 nan 0.000 0.482 44 E N -1.753 118.437 120.200 -0.016 0.000 2.433 44 E HA 0.725 5.080 4.350 0.010 0.000 0.278 44 E C -1.662 174.971 176.600 0.056 0.000 0.976 44 E CA -1.136 55.239 56.400 -0.043 0.000 0.793 44 E CB 2.420 32.098 29.700 -0.037 0.000 1.311 44 E HN 1.172 nan 8.360 nan 0.000 0.460 45 Y N -1.419 118.835 120.300 -0.077 0.000 2.656 45 Y HA 0.413 4.968 4.550 0.009 0.000 0.334 45 Y C -1.459 174.418 175.900 -0.038 0.000 1.179 45 Y CA -1.265 56.792 58.100 -0.071 0.000 1.050 45 Y CB 1.538 39.938 38.460 -0.101 0.000 1.308 45 Y HN 0.626 nan 8.280 nan 0.000 0.456 46 Q N 2.847 122.711 119.800 0.106 0.000 2.331 46 Q HA 0.270 4.615 4.340 0.010 0.000 0.257 46 Q C -0.850 175.229 176.000 0.131 0.000 0.957 46 Q CA -0.801 55.019 55.803 0.028 0.000 0.923 46 Q CB 0.859 29.617 28.738 0.034 0.000 1.212 46 Q HN 0.761 nan 8.270 nan 0.000 0.443 47 D N 1.493 121.912 120.400 0.031 0.000 2.414 47 D HA 0.029 4.675 4.640 0.010 0.000 0.259 47 D C 0.192 176.544 176.300 0.087 0.000 1.269 47 D CA -0.346 53.730 54.000 0.127 0.000 1.028 47 D CB 0.511 41.334 40.800 0.037 0.000 1.093 47 D HN 0.421 nan 8.370 nan 0.000 0.545 48 S N -0.817 114.934 115.700 0.085 0.000 2.547 48 S HA -0.065 4.411 4.470 0.010 0.000 0.235 48 S C 0.904 175.523 174.600 0.031 0.000 0.980 48 S CA 0.246 58.478 58.200 0.053 0.000 0.941 48 S CB -0.422 62.806 63.200 0.048 0.000 0.763 48 S HN 0.431 nan 8.310 nan 0.000 0.532 49 N N 0.386 119.099 118.700 0.023 0.000 2.254 49 N HA 0.168 4.914 4.740 0.010 0.000 0.190 49 N C 1.246 176.759 175.510 0.005 0.000 1.107 49 N CA 0.734 53.790 53.050 0.010 0.000 0.869 49 N CB 0.679 39.169 38.487 0.003 0.000 0.983 49 N HN 0.470 nan 8.380 nan 0.000 0.487 50 G N 0.940 109.745 108.800 0.008 0.000 2.159 50 G HA2 -0.211 3.754 3.960 0.010 0.000 0.256 50 G HA3 -0.211 3.754 3.960 0.010 0.000 0.256 50 G C -0.602 174.291 174.900 -0.010 0.000 0.977 50 G CA -0.048 45.053 45.100 0.003 0.000 0.652 50 G HN 0.241 nan 8.290 nan 0.000 0.531 51 D N 0.281 120.667 120.400 -0.024 0.000 2.210 51 D HA 0.467 5.113 4.640 0.010 0.000 0.249 51 D C 0.656 176.907 176.300 -0.081 0.000 1.078 51 D CA -0.263 53.711 54.000 -0.043 0.000 0.875 51 D CB 2.009 42.782 40.800 -0.045 0.000 1.175 51 D HN 0.079 nan 8.370 nan 0.000 0.440 52 V N 3.638 123.506 119.914 -0.077 0.000 2.508 52 V HA 0.118 4.244 4.120 0.010 0.000 0.281 52 V C 0.437 176.437 176.094 -0.158 0.000 1.041 52 V CA -0.399 61.833 62.300 -0.113 0.000 1.016 52 V CB 0.673 32.461 31.823 -0.058 0.000 0.984 52 V HN 0.326 nan 8.190 nan 0.000 0.478 53 I N 4.942 125.339 120.570 -0.288 0.000 2.377 53 I HA 0.594 4.770 4.170 0.010 0.000 0.293 53 I C 0.191 176.147 176.117 -0.268 0.000 0.987 53 I CA -0.436 60.663 61.300 -0.335 0.000 1.185 53 I CB 1.390 39.050 38.000 -0.565 0.000 1.341 53 I HN 0.699 nan 8.210 nan 0.000 0.455 54 E N 2.712 122.811 120.200 -0.169 0.000 2.393 54 E HA 0.825 5.180 4.350 0.010 0.000 0.273 54 E C -0.440 176.010 176.600 -0.249 0.000 0.918 54 E CA -0.946 55.319 56.400 -0.225 0.000 0.773 54 E CB 3.276 32.912 29.700 -0.106 0.000 1.275 54 E HN 0.854 nan 8.360 nan 0.000 0.451 55 G N 0.406 108.867 108.800 -0.566 0.000 2.343 55 G HA2 0.251 4.217 3.960 0.010 0.000 0.289 55 G HA3 0.251 4.217 3.960 0.010 0.000 0.289 55 G C -1.458 173.324 174.900 -0.197 0.000 1.295 55 G CA -0.747 44.156 45.100 -0.329 0.000 0.869 55 G HN 0.577 nan 8.290 nan 0.000 0.522 56 I N -1.237 119.434 120.570 0.169 0.000 2.566 56 I HA 0.949 5.124 4.170 0.010 0.000 0.303 56 I C -0.283 176.173 176.117 0.565 0.000 0.983 56 I CA -1.023 60.461 61.300 0.308 0.000 1.235 56 I CB 1.487 39.605 38.000 0.196 0.000 1.386 56 I HN 0.838 nan 8.210 nan 0.000 0.494 57 F N 2.156 122.392 119.950 0.476 0.000 2.719 57 F HA 0.770 5.303 4.527 0.009 0.000 0.309 57 F C -3.212 172.600 175.800 0.019 0.000 1.138 57 F CA -2.650 55.488 58.000 0.230 0.000 0.943 57 F CB 0.706 39.848 39.000 0.236 0.000 1.304 57 F HN 0.177 nan 8.300 nan 0.000 0.445 58 P HA 0.280 nan 4.420 nan 0.000 0.280 58 P C -0.163 177.003 177.300 -0.224 0.000 1.244 58 P CA -0.403 62.279 63.100 -0.697 0.000 0.784 58 P CB 1.396 32.673 31.700 -0.704 0.000 0.913 59 K N 1.347 121.468 120.400 -0.466 0.000 2.160 59 K HA -0.149 4.176 4.320 0.010 0.000 0.206 59 K C 1.839 178.440 176.600 0.001 0.000 1.047 59 K CA 2.081 58.144 56.287 -0.373 0.000 0.930 59 K CB -0.509 31.577 32.500 -0.690 0.000 0.720 59 K HN 0.549 nan 8.250 nan 0.000 0.450 60 S N 0.405 116.097 115.700 -0.013 0.000 2.469 60 S HA -0.106 4.370 4.470 0.010 0.000 0.238 60 S C 1.601 176.288 174.600 0.145 0.000 0.998 60 S CA 0.750 58.976 58.200 0.043 0.000 0.957 60 S CB -0.373 62.810 63.200 -0.028 0.000 0.764 60 S HN 0.155 nan 8.310 nan 0.000 0.514 61 F N 2.131 122.157 119.950 0.127 0.000 2.780 61 F HA 0.335 4.867 4.527 0.008 0.000 0.299 61 F C 1.054 177.034 175.800 0.300 0.000 1.146 61 F CA -0.149 58.018 58.000 0.278 0.000 1.428 61 F CB 0.233 39.433 39.000 0.334 0.000 1.115 61 F HN 0.213 nan 8.300 nan 0.000 0.583 62 V N -2.704 117.442 119.914 0.388 0.000 3.126 62 V HA 0.956 5.082 4.120 0.010 0.000 0.314 62 V C -0.613 175.609 176.094 0.214 0.000 1.138 62 V CA -1.304 61.162 62.300 0.277 0.000 1.034 62 V CB 1.337 33.356 31.823 0.327 0.000 1.075 62 V HN -0.108 nan 8.190 nan 0.000 0.442 63 A N 1.536 124.445 122.820 0.148 0.000 2.365 63 A HA 0.820 5.146 4.320 0.010 0.000 0.318 63 A C -0.414 177.250 177.584 0.132 0.000 1.091 63 A CA -0.765 51.345 52.037 0.123 0.000 0.763 63 A CB 1.635 20.673 19.000 0.063 0.000 1.248 63 A HN 1.421 nan 8.150 nan 0.000 0.442 64 V N 2.885 122.883 119.914 0.139 0.000 2.694 64 V HA -0.008 4.118 4.120 0.010 0.000 0.306 64 V C 0.930 177.069 176.094 0.074 0.000 1.054 64 V CA 0.221 62.598 62.300 0.128 0.000 1.161 64 V CB 0.809 32.667 31.823 0.058 0.000 0.916 64 V HN 0.908 nan 8.190 nan 0.000 0.490 65 Q N 3.332 123.180 119.800 0.081 0.000 2.304 65 Q HA 0.299 4.645 4.340 0.010 0.000 0.260 65 Q C 0.817 176.833 176.000 0.027 0.000 0.965 65 Q CA 0.534 56.362 55.803 0.042 0.000 0.898 65 Q CB 1.081 29.841 28.738 0.036 0.000 1.196 65 Q HN 1.076 nan 8.270 nan 0.000 0.402 66 G N 0.000 108.807 108.800 0.012 0.000 5.446 66 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 66 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 66 G CA 0.000 45.103 45.100 0.004 0.000 0.502 66 G HN 0.000 nan 8.290 nan 0.000 0.925