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 1dm0_1_J DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.694 174.700 -0.010 0.000 0.000 1 T CA 0.000 62.095 62.100 -0.008 0.000 0.000 1 T CB 0.000 68.862 68.868 -0.010 0.000 0.000 2 P HA 0.634 nan 4.420 nan 0.000 0.305 2 P C -1.879 175.407 177.300 -0.023 0.000 1.296 2 P CA -0.710 62.381 63.100 -0.015 0.000 1.179 2 P CB 1.159 32.853 31.700 -0.010 0.000 1.766 3 D N 0.067 120.450 120.400 -0.028 0.000 2.487 3 D HA 0.016 4.656 4.640 -0.000 0.000 0.243 3 D C 0.990 177.266 176.300 -0.041 0.000 1.154 3 D CA 0.091 54.067 54.000 -0.040 0.000 0.876 3 D CB 0.294 41.071 40.800 -0.039 0.000 1.161 3 D HN 0.371 nan 8.370 nan 0.000 0.478 4 c N 2.971 121.537 118.600 -0.056 0.000 2.689 4 c HA 0.453 5.023 4.570 -0.000 0.000 0.336 4 c C 0.356 174.403 174.090 -0.072 0.000 1.304 4 c CA 0.104 56.398 56.329 -0.058 0.000 1.860 4 c CB 0.226 42.697 42.510 -0.065 0.000 2.405 4 c HN 0.440 nan 8.230 nan 0.000 0.557 5 V N 0.220 120.078 119.914 -0.094 0.000 3.236 5 V HA 0.495 4.615 4.120 -0.000 0.000 0.287 5 V C -1.445 174.582 176.094 -0.113 0.000 1.491 5 V CA -0.062 62.178 62.300 -0.099 0.000 1.037 5 V CB 2.283 34.037 31.823 -0.115 0.000 1.160 5 V HN 0.380 nan 8.190 nan 0.000 0.453 6 T N 2.735 117.231 114.554 -0.096 0.000 3.071 6 T HA 0.859 5.209 4.350 -0.000 0.000 0.311 6 T C -0.313 174.340 174.700 -0.079 0.000 1.042 6 T CA 0.070 62.114 62.100 -0.092 0.000 1.028 6 T CB 1.395 70.223 68.868 -0.068 0.000 1.068 6 T HN 1.533 nan 8.240 nan 0.000 0.451 7 G N 2.073 110.825 108.800 -0.081 0.000 2.322 7 G HA2 0.438 4.397 3.960 -0.000 0.000 0.295 7 G HA3 0.438 4.397 3.960 -0.000 0.000 0.295 7 G C -1.734 173.131 174.900 -0.058 0.000 1.369 7 G CA -1.011 44.052 45.100 -0.062 0.000 0.821 7 G HN 0.599 nan 8.290 nan 0.000 0.536 8 K N -0.461 119.915 120.400 -0.039 0.000 2.138 8 K HA 0.484 4.803 4.320 -0.000 0.000 0.251 8 K C -0.091 176.481 176.600 -0.046 0.000 1.015 8 K CA -0.563 55.709 56.287 -0.024 0.000 0.917 8 K CB 1.713 34.210 32.500 -0.005 0.000 1.021 8 K HN 0.191 nan 8.250 nan 0.000 0.485 9 V N 2.467 122.363 119.914 -0.029 0.000 2.427 9 V HA -0.019 4.100 4.120 -0.000 0.000 0.268 9 V C 1.599 177.660 176.094 -0.055 0.000 1.046 9 V CA 0.302 62.571 62.300 -0.053 0.000 0.970 9 V CB 0.636 32.465 31.823 0.010 0.000 1.001 9 V HN 0.812 nan 8.190 nan 0.000 0.476 10 E N 3.939 124.060 120.200 -0.131 0.000 2.072 10 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 10 E C -0.324 176.281 176.600 0.009 0.000 0.982 10 E CA 1.095 57.442 56.400 -0.089 0.000 0.803 10 E CB 0.348 29.968 29.700 -0.133 0.000 0.755 10 E HN 0.826 nan 8.360 nan 0.000 0.453 11 Y N -2.758 117.542 120.300 -0.000 0.000 2.662 11 Y HA 0.379 4.929 4.550 -0.000 0.000 0.334 11 Y C -1.076 174.809 175.900 -0.024 0.000 1.185 11 Y CA -1.403 56.694 58.100 -0.004 0.000 1.074 11 Y CB 0.605 39.053 38.460 -0.019 0.000 1.330 11 Y HN -0.219 nan 8.280 nan 0.000 0.458 12 T N 0.119 114.791 114.554 0.197 0.000 2.932 12 T HA 0.772 5.122 4.350 -0.000 0.000 0.289 12 T C -1.218 173.441 174.700 -0.069 0.000 1.039 12 T CA -1.112 60.972 62.100 -0.026 0.000 1.024 12 T CB 2.077 70.896 68.868 -0.082 0.000 1.090 12 T HN 0.911 nan 8.240 nan 0.000 0.496 13 K N 0.860 121.078 120.400 -0.304 0.000 2.716 13 K HA 0.313 4.633 4.320 -0.000 0.000 0.249 13 K C -1.553 174.916 176.600 -0.219 0.000 1.004 13 K CA -0.943 55.235 56.287 -0.182 0.000 0.968 13 K CB 0.776 33.240 32.500 -0.061 0.000 1.214 13 K HN 0.597 nan 8.250 nan 0.000 0.476 14 Y N 4.510 124.652 120.300 -0.264 0.000 2.713 14 Y HA 0.022 4.571 4.550 -0.002 0.000 0.341 14 Y C -0.279 175.618 175.900 -0.006 0.000 1.167 14 Y CA 0.261 58.332 58.100 -0.048 0.000 1.503 14 Y CB 0.230 38.766 38.460 0.127 0.000 1.199 14 Y HN 0.636 nan 8.280 nan 0.000 0.525 15 N N 3.910 122.592 118.700 -0.030 0.000 2.431 15 N HA -0.021 4.719 4.740 -0.000 0.000 0.289 15 N C 0.351 175.927 175.510 0.110 0.000 1.277 15 N CA -0.091 52.984 53.050 0.042 0.000 0.972 15 N CB 0.316 38.781 38.487 -0.037 0.000 1.143 15 N HN 0.720 nan 8.380 nan 0.000 0.578 16 D N -0.118 120.334 120.400 0.087 0.000 2.183 16 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 16 D C 0.930 177.278 176.300 0.079 0.000 0.962 16 D CA 0.857 54.928 54.000 0.119 0.000 0.849 16 D CB -0.149 40.700 40.800 0.083 0.000 0.978 16 D HN 0.545 nan 8.370 nan 0.000 0.488 17 D N -0.618 119.793 120.400 0.018 0.000 2.351 17 D HA -0.138 4.502 4.640 -0.000 0.000 0.216 17 D C 0.246 176.552 176.300 0.010 0.000 0.968 17 D CA 1.064 55.071 54.000 0.012 0.000 0.899 17 D CB -0.113 40.677 40.800 -0.017 0.000 0.907 17 D HN 0.186 nan 8.370 nan 0.000 0.514 18 D N -1.843 118.523 120.400 -0.057 0.000 2.765 18 D HA -0.136 4.503 4.640 -0.000 0.000 0.189 18 D C 0.268 176.399 176.300 -0.282 0.000 0.939 18 D CA 1.176 55.088 54.000 -0.147 0.000 0.998 18 D CB -1.990 38.877 40.800 0.112 0.000 1.044 18 D HN 0.555 nan 8.370 nan 0.000 0.457 19 T N -2.055 112.384 114.554 -0.191 0.000 2.698 19 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 19 T C 0.108 174.786 174.700 -0.038 0.000 1.007 19 T CA -0.394 61.657 62.100 -0.083 0.000 0.980 19 T CB 1.126 70.060 68.868 0.109 0.000 1.036 19 T HN 0.083 nan 8.240 nan 0.000 0.526 20 F N 0.729 120.651 119.950 -0.047 0.000 2.931 20 F HA 0.336 4.862 4.527 -0.002 0.000 0.375 20 F C 0.048 175.950 175.800 0.170 0.000 1.243 20 F CA -0.580 57.430 58.000 0.016 0.000 1.206 20 F CB 0.599 39.605 39.000 0.010 0.000 1.643 20 F HN 0.705 nan 8.300 nan 0.000 0.593 21 T N 3.444 118.048 114.554 0.083 0.000 2.902 21 T HA 0.283 4.632 4.350 -0.000 0.000 0.301 21 T C -0.423 174.280 174.700 0.005 0.000 1.012 21 T CA 0.423 62.611 62.100 0.146 0.000 1.151 21 T CB 0.992 69.915 68.868 0.092 0.000 0.946 21 T HN 0.324 nan 8.240 nan 0.000 0.542 22 V N 3.742 123.706 119.914 0.084 0.000 2.823 22 V HA 0.693 4.813 4.120 -0.000 0.000 0.312 22 V C -0.686 175.269 176.094 -0.231 0.000 1.072 22 V CA -0.987 61.281 62.300 -0.053 0.000 0.937 22 V CB 2.111 33.961 31.823 0.045 0.000 1.013 22 V HN 0.857 nan 8.190 nan 0.000 0.430 23 K N 4.872 124.995 120.400 -0.462 0.000 2.507 23 K HA 0.706 5.026 4.320 -0.000 0.000 0.253 23 K C -2.019 174.358 176.600 -0.371 0.000 0.969 23 K CA -0.471 55.514 56.287 -0.503 0.000 0.908 23 K CB 1.726 33.653 32.500 -0.955 0.000 1.127 23 K HN 0.492 nan 8.250 nan 0.000 0.437 24 V N 4.414 124.168 119.914 -0.266 0.000 2.448 24 V HA 0.554 4.674 4.120 -0.000 0.000 0.295 24 V C 0.995 176.995 176.094 -0.157 0.000 1.025 24 V CA 0.312 62.490 62.300 -0.204 0.000 0.859 24 V CB 0.618 32.309 31.823 -0.220 0.000 0.988 24 V HN 1.138 nan 8.190 nan 0.000 0.431 25 G N 5.038 113.767 108.800 -0.119 0.000 2.574 25 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.301 25 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.301 25 G C 0.284 175.139 174.900 -0.074 0.000 1.166 25 G CA 0.584 45.633 45.100 -0.084 0.000 0.971 25 G HN 1.037 nan 8.290 nan 0.000 0.542 26 D N 0.978 121.342 120.400 -0.061 0.000 2.670 26 D HA 0.335 4.975 4.640 -0.000 0.000 0.255 26 D C 0.267 176.545 176.300 -0.038 0.000 1.286 26 D CA 0.081 54.058 54.000 -0.038 0.000 0.830 26 D CB 0.224 41.012 40.800 -0.021 0.000 1.065 26 D HN 0.542 nan 8.370 nan 0.000 0.486 27 K N 0.395 120.754 120.400 -0.069 0.000 2.469 27 K HA 0.421 4.741 4.320 -0.000 0.000 0.254 27 K C -0.959 175.587 176.600 -0.089 0.000 0.939 27 K CA -0.597 55.652 56.287 -0.063 0.000 0.812 27 K CB 2.861 35.317 32.500 -0.073 0.000 1.301 27 K HN 0.070 nan 8.250 nan 0.000 0.433 28 E N 3.313 123.490 120.200 -0.038 0.000 2.129 28 E HA 0.429 4.778 4.350 -0.000 0.000 0.268 28 E C -1.176 175.442 176.600 0.030 0.000 0.900 28 E CA -0.425 55.962 56.400 -0.022 0.000 0.755 28 E CB 0.729 30.461 29.700 0.054 0.000 1.117 28 E HN 0.412 nan 8.360 nan 0.000 0.410 29 L N 3.494 124.750 121.223 0.054 0.000 2.194 29 L HA 0.715 5.055 4.340 -0.000 0.000 0.248 29 L C -0.728 176.445 176.870 0.504 0.000 1.071 29 L CA -1.014 53.963 54.840 0.229 0.000 0.901 29 L CB 1.040 43.148 42.059 0.082 0.000 1.497 29 L HN 0.594 nan 8.230 nan 0.000 0.442 30 F N -2.538 117.622 119.950 0.349 0.000 2.779 30 F HA 0.841 5.368 4.527 0.000 0.000 0.316 30 F C -0.900 174.956 175.800 0.094 0.000 1.164 30 F CA -1.072 57.142 58.000 0.358 0.000 0.924 30 F CB 1.486 40.556 39.000 0.116 0.000 1.348 30 F HN 0.377 nan 8.300 nan 0.000 0.467 31 T N -0.205 113.975 114.554 -0.624 0.000 2.894 31 T HA 0.384 4.734 4.350 -0.000 0.000 0.309 31 T C -0.426 173.907 174.700 -0.611 0.000 1.208 31 T CA -0.575 60.886 62.100 -1.065 0.000 1.016 31 T CB 1.394 69.400 68.868 -1.437 0.000 1.192 31 T HN 0.760 nan 8.240 nan 0.000 0.491 32 N N 1.568 119.901 118.700 -0.611 0.000 2.424 32 N HA 0.019 4.759 4.740 -0.000 0.000 0.178 32 N C 0.004 175.125 175.510 -0.649 0.000 1.060 32 N CA -0.144 52.601 53.050 -0.508 0.000 0.901 32 N CB 0.283 38.527 38.487 -0.404 0.000 0.979 32 N HN 0.265 nan 8.380 nan 0.000 0.451 33 R N 1.569 121.776 120.500 -0.489 0.000 2.399 33 R HA -0.015 4.325 4.340 -0.000 0.000 0.324 33 R C 0.685 176.852 176.300 -0.223 0.000 1.030 33 R CA -0.052 55.853 56.100 -0.324 0.000 0.984 33 R CB -0.079 30.096 30.300 -0.208 0.000 0.961 33 R HN 0.398 nan 8.270 nan 0.000 0.433 34 W N 1.487 122.739 121.300 -0.081 0.000 2.468 34 W HA -0.152 4.506 4.660 -0.003 0.000 0.262 34 W C 1.365 177.829 176.519 -0.091 0.000 1.241 34 W CA 0.294 57.597 57.345 -0.071 0.000 1.232 34 W CB -0.265 29.178 29.460 -0.028 0.000 1.124 34 W HN 0.560 nan 8.180 nan 0.000 0.597 35 N N 1.017 119.806 118.700 0.148 0.000 2.250 35 N HA -0.081 4.658 4.740 -0.000 0.000 0.181 35 N C 1.761 177.266 175.510 -0.010 0.000 1.017 35 N CA 0.957 54.045 53.050 0.064 0.000 0.866 35 N CB -0.638 37.888 38.487 0.064 0.000 0.985 35 N HN 0.077 nan 8.380 nan 0.000 0.429 36 L N 0.487 121.682 121.223 -0.046 0.000 2.275 36 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 36 L C 2.094 178.875 176.870 -0.147 0.000 1.119 36 L CA 0.698 55.517 54.840 -0.035 0.000 0.790 36 L CB -0.199 41.829 42.059 -0.052 0.000 0.919 36 L HN 0.316 nan 8.230 nan 0.000 0.443 37 Q N -1.397 118.208 119.800 -0.325 0.000 2.124 37 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 37 Q C 2.347 178.113 176.000 -0.391 0.000 0.977 37 Q CA 1.729 57.094 55.803 -0.730 0.000 0.850 37 Q CB -0.073 28.251 28.738 -0.690 0.000 0.901 37 Q HN 0.304 nan 8.270 nan 0.000 0.429 38 S N -0.093 115.508 115.700 -0.166 0.000 2.436 38 S HA 0.047 4.517 4.470 -0.000 0.000 0.228 38 S C 1.761 176.320 174.600 -0.069 0.000 1.014 38 S CA 0.283 58.432 58.200 -0.084 0.000 0.950 38 S CB 0.088 63.264 63.200 -0.040 0.000 0.784 38 S HN 0.247 nan 8.310 nan 0.000 0.504 39 L N 0.645 121.826 121.223 -0.070 0.000 2.044 39 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 39 L C 2.292 179.189 176.870 0.045 0.000 1.075 39 L CA 0.939 55.712 54.840 -0.111 0.000 0.747 39 L CB -0.656 41.334 42.059 -0.116 0.000 0.903 39 L HN 0.301 nan 8.230 nan 0.000 0.435 40 L N -0.249 121.065 121.223 0.152 0.000 2.012 40 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 40 L C 2.617 179.622 176.870 0.225 0.000 1.073 40 L CA 1.135 56.134 54.840 0.265 0.000 0.748 40 L CB -0.374 41.851 42.059 0.277 0.000 0.891 40 L HN 0.231 nan 8.230 nan 0.000 0.431 41 L N -0.806 120.514 121.223 0.161 0.000 2.083 41 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 41 L C 2.579 179.525 176.870 0.127 0.000 1.083 41 L CA 1.534 56.495 54.840 0.203 0.000 0.752 41 L CB -0.172 42.025 42.059 0.229 0.000 0.899 41 L HN 0.139 nan 8.230 nan 0.000 0.433 42 S N -0.443 115.297 115.700 0.066 0.000 2.423 42 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 42 S C 2.022 176.650 174.600 0.047 0.000 1.014 42 S CA 0.847 59.064 58.200 0.030 0.000 0.965 42 S CB -0.372 62.810 63.200 -0.031 0.000 0.785 42 S HN 0.616 nan 8.310 nan 0.000 0.495 43 A N 1.318 124.196 122.820 0.097 0.000 1.929 43 A HA -0.075 4.244 4.320 -0.000 0.000 0.216 43 A C 2.107 179.767 177.584 0.127 0.000 1.176 43 A CA 1.114 53.243 52.037 0.153 0.000 0.628 43 A CB -0.551 18.657 19.000 0.346 0.000 0.816 43 A HN 0.482 nan 8.150 nan 0.000 0.444 44 Q N -0.177 119.704 119.800 0.135 0.000 1.948 44 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 44 Q C 1.933 177.984 176.000 0.085 0.000 0.992 44 Q CA 1.986 57.857 55.803 0.113 0.000 0.849 44 Q CB -0.291 28.532 28.738 0.141 0.000 0.918 44 Q HN 0.668 nan 8.270 nan 0.000 0.421 45 I N 0.495 121.114 120.570 0.082 0.000 2.043 45 I HA -0.371 3.799 4.170 -0.000 0.000 0.231 45 I C 2.562 178.707 176.117 0.048 0.000 1.024 45 I CA 1.961 63.297 61.300 0.061 0.000 1.309 45 I CB -0.815 37.217 38.000 0.054 0.000 1.030 45 I HN 0.451 nan 8.210 nan 0.000 0.389 46 T N -0.190 114.388 114.554 0.041 0.000 3.070 46 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 46 T C 1.397 176.119 174.700 0.037 0.000 1.175 46 T CA 0.835 62.954 62.100 0.032 0.000 1.073 46 T CB -1.127 67.755 68.868 0.023 0.000 0.840 46 T HN 0.875 nan 8.240 nan 0.000 0.576 47 G N 1.002 109.829 108.800 0.046 0.000 2.198 47 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 47 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 47 G C 0.021 174.949 174.900 0.047 0.000 1.042 47 G CA 0.290 45.416 45.100 0.043 0.000 0.791 47 G HN 0.644 nan 8.290 nan 0.000 0.502 48 M N 0.002 119.643 119.600 0.068 0.000 2.207 48 M HA 0.306 4.785 4.480 -0.000 0.000 0.311 48 M C 0.713 177.051 176.300 0.063 0.000 1.127 48 M CA 0.748 56.097 55.300 0.081 0.000 1.181 48 M CB 0.436 33.123 32.600 0.145 0.000 1.409 48 M HN 0.112 nan 8.290 nan 0.000 0.461 49 T N 2.092 116.677 114.554 0.052 0.000 2.756 49 T HA 0.502 4.852 4.350 -0.000 0.000 0.290 49 T C -0.584 174.114 174.700 -0.004 0.000 0.985 49 T CA -0.734 61.375 62.100 0.015 0.000 0.955 49 T CB 0.530 69.402 68.868 0.007 0.000 0.930 49 T HN 0.520 nan 8.240 nan 0.000 0.451 50 V N 1.693 121.574 119.914 -0.056 0.000 2.667 50 V HA 0.851 4.971 4.120 -0.000 0.000 0.308 50 V C -0.259 175.736 176.094 -0.165 0.000 1.048 50 V CA -0.573 61.636 62.300 -0.152 0.000 0.928 50 V CB 2.093 33.773 31.823 -0.238 0.000 1.004 50 V HN 0.700 nan 8.190 nan 0.000 0.444 51 T N 6.227 120.665 114.554 -0.192 0.000 2.809 51 T HA 0.569 4.919 4.350 -0.000 0.000 0.296 51 T C -0.161 174.424 174.700 -0.192 0.000 1.015 51 T CA -0.162 61.846 62.100 -0.155 0.000 0.954 51 T CB 0.530 69.331 68.868 -0.111 0.000 0.950 51 T HN 0.624 nan 8.240 nan 0.000 0.450 52 I N 3.380 123.825 120.570 -0.209 0.000 2.472 52 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 52 I C 0.468 176.509 176.117 -0.127 0.000 1.016 52 I CA -0.508 60.654 61.300 -0.229 0.000 1.348 52 I CB 1.241 38.996 38.000 -0.408 0.000 1.417 52 I HN 0.352 nan 8.210 nan 0.000 0.521 53 K N 3.706 124.072 120.400 -0.058 0.000 2.483 53 K HA 0.526 4.846 4.320 -0.000 0.000 0.256 53 K C -0.750 175.851 176.600 0.001 0.000 0.961 53 K CA -0.302 55.966 56.287 -0.032 0.000 0.873 53 K CB 1.955 34.438 32.500 -0.028 0.000 1.107 53 K HN 0.604 nan 8.250 nan 0.000 0.432 54 T N 0.929 115.475 114.554 -0.013 0.000 2.802 54 T HA 0.233 4.583 4.350 -0.000 0.000 0.311 54 T C -0.108 174.586 174.700 -0.010 0.000 1.405 54 T CA -0.624 61.473 62.100 -0.004 0.000 1.016 54 T CB 1.193 70.069 68.868 0.013 0.000 1.352 54 T HN 0.458 nan 8.240 nan 0.000 0.498 55 N N 1.193 119.893 118.700 -0.001 0.000 2.258 55 N HA 0.093 4.832 4.740 -0.000 0.000 0.183 55 N C 1.478 177.004 175.510 0.026 0.000 1.029 55 N CA 0.999 54.059 53.050 0.016 0.000 0.857 55 N CB -0.559 37.942 38.487 0.024 0.000 1.008 55 N HN 0.734 nan 8.380 nan 0.000 0.433 56 A N 1.005 123.826 122.820 0.002 0.000 2.102 56 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 56 A C 1.259 178.665 177.584 -0.295 0.000 1.575 56 A CA 0.094 52.058 52.037 -0.122 0.000 1.666 56 A CB -1.649 17.252 19.000 -0.165 0.000 0.723 56 A HN 0.439 nan 8.150 nan 0.000 0.642 57 c N 1.342 119.896 118.600 -0.076 0.000 2.420 57 c HA 0.206 4.776 4.570 -0.000 0.000 0.373 57 c C 0.862 174.941 174.090 -0.018 0.000 1.356 57 c CA 0.007 56.298 56.329 -0.064 0.000 1.531 57 c CB -2.823 39.678 42.510 -0.014 0.000 1.613 57 c HN 0.805 nan 8.230 nan 0.000 0.597 58 H N -1.525 117.561 119.070 0.025 0.000 2.797 58 H HA 0.461 5.017 4.556 0.001 0.000 0.372 58 H C -0.262 175.085 175.328 0.033 0.000 1.168 58 H CA -1.088 54.973 56.048 0.021 0.000 1.163 58 H CB 0.009 29.784 29.762 0.022 0.000 1.778 58 H HN 0.081 nan 8.280 nan 0.000 0.551 59 N N 0.420 119.217 118.700 0.163 0.000 2.353 59 N HA 0.109 4.849 4.740 -0.000 0.000 0.248 59 N C 1.024 176.649 175.510 0.191 0.000 1.240 59 N CA 1.730 54.849 53.050 0.114 0.000 0.862 59 N CB 0.678 39.217 38.487 0.087 0.000 1.086 59 N HN 1.078 nan 8.380 nan 0.000 0.453 60 G N 0.872 109.735 108.800 0.105 0.000 2.284 60 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.247 60 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.247 60 G C 0.588 175.571 174.900 0.138 0.000 1.012 60 G CA 0.160 45.317 45.100 0.095 0.000 0.618 60 G HN 0.919 nan 8.290 nan 0.000 0.521 61 G N 0.754 109.465 108.800 -0.148 0.000 2.349 61 G HA2 0.530 4.490 3.960 -0.000 0.000 0.232 61 G HA3 0.530 4.490 3.960 -0.000 0.000 0.232 61 G C 0.665 175.668 174.900 0.171 0.000 1.240 61 G CA 0.816 45.713 45.100 -0.337 0.000 0.870 61 G HN 1.408 nan 8.290 nan 0.000 0.528 62 G N 0.079 108.961 108.800 0.136 0.000 2.417 62 G HA2 0.773 4.733 3.960 -0.000 0.000 0.334 62 G HA3 0.773 4.733 3.960 -0.000 0.000 0.334 62 G C -0.884 173.983 174.900 -0.055 0.000 1.150 62 G CA -0.729 44.339 45.100 -0.053 0.000 0.923 62 G HN 1.047 nan 8.290 nan 0.000 0.485 63 F N -0.574 119.152 119.950 -0.373 0.000 2.613 63 F HA 0.714 5.239 4.527 -0.002 0.000 0.310 63 F C 0.291 175.951 175.800 -0.234 0.000 1.085 63 F CA -1.278 56.578 58.000 -0.239 0.000 0.945 63 F CB 1.953 40.846 39.000 -0.178 0.000 1.298 63 F HN 0.366 nan 8.300 nan 0.000 0.455 64 S N -0.929 114.621 115.700 -0.250 0.000 2.817 64 S HA 0.313 4.783 4.470 -0.000 0.000 0.262 64 S C -0.432 174.111 174.600 -0.095 0.000 1.051 64 S CA -0.353 57.686 58.200 -0.268 0.000 1.185 64 S CB 0.107 63.192 63.200 -0.192 0.000 1.152 64 S HN 0.692 nan 8.310 nan 0.000 0.653 65 E N 1.454 121.664 120.200 0.017 0.000 2.218 65 E HA 0.633 4.983 4.350 -0.000 0.000 0.263 65 E C -1.613 175.013 176.600 0.044 0.000 0.879 65 E CA -0.502 55.909 56.400 0.020 0.000 0.762 65 E CB 2.570 32.269 29.700 -0.001 0.000 1.166 65 E HN 0.040 nan 8.360 nan 0.000 0.415 66 V N 4.209 124.101 119.914 -0.037 0.000 2.789 66 V HA 0.482 4.602 4.120 -0.000 0.000 0.311 66 V C -0.449 175.460 176.094 -0.309 0.000 1.073 66 V CA -0.726 61.440 62.300 -0.223 0.000 0.921 66 V CB 2.119 33.731 31.823 -0.351 0.000 1.009 66 V HN 0.584 nan 8.190 nan 0.000 0.426 67 I N 3.893 124.260 120.570 -0.338 0.000 2.362 67 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 67 I C -1.146 174.800 176.117 -0.285 0.000 0.994 67 I CA -0.174 61.005 61.300 -0.202 0.000 1.158 67 I CB 1.363 39.305 38.000 -0.096 0.000 1.315 67 I HN 0.437 nan 8.210 nan 0.000 0.451 68 F N 5.922 125.874 119.950 0.004 0.000 2.313 68 F HA 0.475 5.006 4.527 0.007 0.000 0.369 68 F C 0.829 176.629 175.800 -0.000 0.000 1.109 68 F CA -0.619 57.382 58.000 0.002 0.000 1.132 68 F CB 0.459 39.463 39.000 0.007 0.000 1.291 68 F HN 0.358 nan 8.300 nan 0.000 0.496 69 R N 0.000 120.577 120.500 0.128 0.000 2.786 69 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 69 R CA 0.000 56.148 56.100 0.079 0.000 0.921 69 R CB 0.000 30.321 30.300 0.035 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535