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 1dtd_1_B DATA FIRST_RESID 6 DATA SEQUENCE DESFLcYQPD QVccFIcRGA APLPSEGEcN PHPTAPWcRE GAVEWVPYST DATA SEQUENCE GQcRTTcIPY V 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.339 176.300 0.066 0.000 2.045 6 D CA 0.000 54.080 54.000 0.133 0.000 0.868 6 D CB 0.000 40.954 40.800 0.257 0.000 0.688 7 E N 0.202 120.440 120.200 0.063 0.000 2.212 7 E HA 0.677 5.027 4.350 0.000 0.000 0.270 7 E C -0.822 175.650 176.600 -0.215 0.000 0.956 7 E CA -1.082 55.242 56.400 -0.127 0.000 0.825 7 E CB 1.720 31.284 29.700 -0.225 0.000 1.167 7 E HN 0.474 nan 8.360 nan 0.000 0.400 8 S N 1.767 117.208 115.700 -0.431 0.000 2.500 8 S HA 0.674 5.144 4.470 0.000 0.000 0.301 8 S C -1.049 173.256 174.600 -0.492 0.000 1.092 8 S CA -0.792 57.232 58.200 -0.294 0.000 1.030 8 S CB 0.306 63.407 63.200 -0.166 0.000 1.031 8 S HN 0.460 nan 8.310 nan 0.000 0.483 9 F N 0.923 120.897 119.950 0.039 0.000 2.620 9 F HA 0.647 5.174 4.527 0.000 0.000 0.320 9 F C -0.321 175.512 175.800 0.055 0.000 1.069 9 F CA -1.117 56.921 58.000 0.063 0.000 0.953 9 F CB 1.765 40.795 39.000 0.050 0.000 1.322 9 F HN 0.425 nan 8.300 nan 0.000 0.479 10 L N 1.852 123.213 121.223 0.229 0.000 2.385 10 L HA 0.558 4.898 4.340 0.000 0.000 0.273 10 L C -1.533 175.308 176.870 -0.048 0.000 0.990 10 L CA -0.517 54.328 54.840 0.009 0.000 0.821 10 L CB 1.830 43.751 42.059 -0.231 0.000 1.279 10 L HN 0.677 nan 8.230 nan 0.000 0.412 11 c N 2.898 121.453 118.600 -0.075 0.000 2.319 11 c HA 0.475 5.045 4.570 0.000 0.000 0.323 11 c C -0.390 173.590 174.090 -0.184 0.000 1.277 11 c CA -0.933 55.367 56.329 -0.048 0.000 1.517 11 c CB 0.483 43.063 42.510 0.118 0.000 2.206 11 c HN 0.466 nan 8.230 nan 0.000 0.486 12 Y N 2.414 122.777 120.300 0.105 0.000 2.327 12 Y HA 0.454 5.005 4.550 0.000 0.000 0.336 12 Y C 0.788 176.765 175.900 0.128 0.000 1.035 12 Y CA 0.057 58.231 58.100 0.123 0.000 1.165 12 Y CB 0.592 39.148 38.460 0.160 0.000 1.181 12 Y HN 0.629 nan 8.280 nan 0.000 0.494 13 Q N 4.122 124.081 119.800 0.265 0.000 2.378 13 Q HA 0.343 4.683 4.340 0.000 0.000 0.276 13 Q C -1.853 174.309 176.000 0.270 0.000 1.083 13 Q CA -2.163 53.761 55.803 0.203 0.000 0.856 13 Q CB 1.477 30.288 28.738 0.122 0.000 1.383 13 Q HN 0.325 nan 8.270 nan 0.000 0.458 14 P HA -0.171 nan 4.420 nan 0.000 0.216 14 P C 0.017 177.454 177.300 0.228 0.000 1.150 14 P CA 1.491 64.688 63.100 0.161 0.000 0.837 14 P CB 0.195 31.949 31.700 0.091 0.000 0.786 15 D N -2.500 118.031 120.400 0.220 0.000 2.503 15 D HA 0.061 4.701 4.640 0.000 0.000 0.218 15 D C 0.439 176.829 176.300 0.150 0.000 1.183 15 D CA -0.170 53.959 54.000 0.214 0.000 0.827 15 D CB -0.198 40.662 40.800 0.100 0.000 1.034 15 D HN 0.314 nan 8.370 nan 0.000 0.510 16 Q N -1.637 118.189 119.800 0.043 0.000 2.756 16 Q HA 0.532 4.872 4.340 0.000 0.000 0.295 16 Q C -1.968 173.806 176.000 -0.377 0.000 0.903 16 Q CA -1.133 54.511 55.803 -0.265 0.000 0.768 16 Q CB 1.245 29.890 28.738 -0.155 0.000 1.472 16 Q HN -0.122 nan 8.270 nan 0.000 0.416 17 V N 0.663 120.292 119.914 -0.476 0.000 2.487 17 V HA 0.599 4.719 4.120 0.000 0.000 0.298 17 V C -0.781 175.212 176.094 -0.169 0.000 1.028 17 V CA -0.494 61.584 62.300 -0.371 0.000 0.860 17 V CB 1.512 33.057 31.823 -0.463 0.000 0.991 17 V HN 0.921 nan 8.190 nan 0.000 0.427 18 c N 4.264 122.837 118.600 -0.044 0.000 2.455 18 c HA 0.708 5.279 4.570 0.000 0.000 0.320 18 c C 0.488 174.620 174.090 0.071 0.000 1.226 18 c CA -1.044 55.304 56.329 0.031 0.000 1.569 18 c CB 0.693 43.190 42.510 -0.022 0.000 2.200 18 c HN 1.089 nan 8.230 nan 0.000 0.491 19 c N 1.065 119.662 118.600 -0.005 0.000 2.397 19 c HA 0.914 5.484 4.570 0.000 0.000 0.343 19 c C -0.890 173.034 174.090 -0.276 0.000 1.188 19 c CA -0.734 55.544 56.329 -0.084 0.000 1.992 19 c CB -0.207 42.125 42.510 -0.296 0.000 2.358 19 c HN 0.737 nan 8.230 nan 0.000 0.518 20 F N 2.146 122.062 119.950 -0.056 0.000 2.539 20 F HA 0.647 5.174 4.527 0.000 0.000 0.318 20 F C -0.128 175.676 175.800 0.007 0.000 1.135 20 F CA -0.949 56.998 58.000 -0.088 0.000 0.915 20 F CB 1.718 40.634 39.000 -0.140 0.000 1.176 20 F HN 0.391 nan 8.300 nan 0.000 0.440 21 I N 3.623 124.204 120.570 0.019 0.000 2.382 21 I HA 0.375 4.545 4.170 0.000 0.000 0.285 21 I C -0.463 175.689 176.117 0.058 0.000 1.007 21 I CA -0.781 60.520 61.300 0.001 0.000 1.142 21 I CB 0.638 38.533 38.000 -0.175 0.000 1.289 21 I HN 0.492 nan 8.210 nan 0.000 0.453 22 c N 5.532 124.293 118.600 0.270 0.000 2.719 22 c HA 0.651 5.221 4.570 0.000 0.000 0.327 22 c C 0.417 174.741 174.090 0.392 0.000 1.238 22 c CA -0.883 55.656 56.329 0.349 0.000 1.727 22 c CB 2.726 45.410 42.510 0.290 0.000 2.256 22 c HN 0.656 nan 8.230 nan 0.000 0.489 23 R N 0.415 121.147 120.500 0.387 0.000 2.451 23 R HA 0.496 4.836 4.340 0.000 0.000 0.307 23 R C 0.537 176.931 176.300 0.155 0.000 0.965 23 R CA 0.273 56.502 56.100 0.214 0.000 0.865 23 R CB 1.364 31.706 30.300 0.069 0.000 1.174 23 R HN 1.229 nan 8.270 nan 0.000 0.455 24 G N 1.474 110.350 108.800 0.128 0.000 2.198 24 G HA2 -0.221 3.740 3.960 0.000 0.000 0.260 24 G HA3 -0.221 3.740 3.960 0.000 0.000 0.260 24 G C -0.177 174.793 174.900 0.117 0.000 1.025 24 G CA 0.417 45.577 45.100 0.099 0.000 0.769 24 G HN 0.865 nan 8.290 nan 0.000 0.507 25 A N -1.802 121.108 122.820 0.150 0.000 2.581 25 A HA 1.130 5.451 4.320 0.000 0.000 0.290 25 A C -0.264 177.370 177.584 0.082 0.000 1.119 25 A CA 0.130 52.248 52.037 0.135 0.000 0.670 25 A CB 0.881 20.014 19.000 0.221 0.000 1.280 25 A HN 2.202 nan 8.150 nan 0.000 0.425 26 A N 0.146 122.941 122.820 -0.042 0.000 2.556 26 A HA 0.927 5.248 4.320 0.000 0.000 0.294 26 A C -3.134 174.227 177.584 -0.370 0.000 1.091 26 A CA -1.650 50.144 52.037 -0.405 0.000 0.704 26 A CB 0.935 19.705 19.000 -0.384 0.000 1.300 26 A HN 0.540 nan 8.150 nan 0.000 0.406 27 P HA 0.242 nan 4.420 nan 0.000 0.265 27 P C -0.473 176.668 177.300 -0.265 0.000 1.187 27 P CA -0.078 62.627 63.100 -0.658 0.000 0.766 27 P CB 0.151 31.213 31.700 -1.064 0.000 0.820 28 L N 6.072 127.239 121.223 -0.093 0.000 2.464 28 L HA 0.158 4.498 4.340 0.000 0.000 0.264 28 L C -1.077 175.738 176.870 -0.091 0.000 1.199 28 L CA -1.692 53.093 54.840 -0.093 0.000 0.818 28 L CB -0.713 41.287 42.059 -0.097 0.000 1.102 28 L HN 0.354 nan 8.230 nan 0.000 0.473 29 P HA -0.121 nan 4.420 nan 0.000 0.219 29 P C 1.343 178.633 177.300 -0.018 0.000 1.146 29 P CA 1.171 64.249 63.100 -0.038 0.000 0.808 29 P CB 0.153 31.837 31.700 -0.027 0.000 0.779 30 S N -0.842 114.850 115.700 -0.014 0.000 2.507 30 S HA -0.087 4.383 4.470 0.000 0.000 0.235 30 S C 1.459 176.078 174.600 0.032 0.000 0.988 30 S CA 0.713 58.919 58.200 0.010 0.000 0.944 30 S CB -0.817 62.388 63.200 0.008 0.000 0.762 30 S HN 0.146 nan 8.310 nan 0.000 0.526 31 E N 1.520 121.731 120.200 0.018 0.000 2.502 31 E HA 0.311 4.661 4.350 0.000 0.000 0.194 31 E C 1.369 178.007 176.600 0.064 0.000 1.062 31 E CA 0.560 56.992 56.400 0.053 0.000 0.867 31 E CB -0.332 29.349 29.700 -0.033 0.000 0.888 31 E HN 0.665 nan 8.360 nan 0.000 0.510 32 G N 1.778 110.609 108.800 0.051 0.000 2.416 32 G HA2 -0.242 3.718 3.960 0.000 0.000 0.203 32 G HA3 -0.242 3.718 3.960 0.000 0.000 0.203 32 G C -0.874 174.075 174.900 0.081 0.000 1.227 32 G CA -0.438 44.711 45.100 0.081 0.000 1.041 32 G HN 0.165 nan 8.290 nan 0.000 0.546 33 E N 0.011 120.294 120.200 0.138 0.000 2.001 33 E HA 0.515 4.865 4.350 0.000 0.000 0.279 33 E C -0.353 176.354 176.600 0.179 0.000 1.045 33 E CA -0.432 56.063 56.400 0.158 0.000 0.833 33 E CB -0.025 29.798 29.700 0.205 0.000 1.077 33 E HN 0.657 nan 8.360 nan 0.000 0.397 34 c N 4.945 123.609 118.600 0.106 0.000 2.417 34 c HA 0.604 5.174 4.570 0.000 0.000 0.324 34 c C -0.304 173.877 174.090 0.150 0.000 1.240 34 c CA -1.018 55.367 56.329 0.093 0.000 1.632 34 c CB 0.556 43.042 42.510 -0.039 0.000 2.241 34 c HN 0.742 nan 8.230 nan 0.000 0.499 35 N N 1.583 120.419 118.700 0.228 0.000 2.396 35 N HA 0.443 5.184 4.740 0.000 0.000 0.275 35 N C -3.139 172.565 175.510 0.322 0.000 1.218 35 N CA -0.890 52.318 53.050 0.264 0.000 0.812 35 N CB 2.416 41.025 38.487 0.204 0.000 1.592 35 N HN 0.246 nan 8.380 nan 0.000 0.480 36 P HA 0.075 nan 4.420 nan 0.000 0.266 36 P C -0.866 176.473 177.300 0.064 0.000 1.195 36 P CA 0.785 63.842 63.100 -0.073 0.000 0.768 36 P CB 0.390 31.988 31.700 -0.170 0.000 0.838 37 H N 2.118 121.110 119.070 -0.130 0.000 3.140 37 H HA 0.189 4.745 4.556 0.000 0.000 0.336 37 H C -2.797 172.463 175.328 -0.113 0.000 1.142 37 H CA -1.659 54.349 56.048 -0.066 0.000 1.308 37 H CB 2.175 31.939 29.762 0.003 0.000 1.970 37 H HN 0.241 nan 8.280 nan 0.000 0.521 38 P HA -0.063 nan 4.420 nan 0.000 0.267 38 P C 0.030 177.251 177.300 -0.132 0.000 1.195 38 P CA 0.103 63.060 63.100 -0.239 0.000 0.773 38 P CB 0.501 32.027 31.700 -0.290 0.000 0.837 39 T N -0.874 113.590 114.554 -0.149 0.000 2.907 39 T HA 0.530 4.880 4.350 0.000 0.000 0.298 39 T C 0.310 174.881 174.700 -0.216 0.000 1.017 39 T CA -0.698 61.280 62.100 -0.203 0.000 1.118 39 T CB 0.584 69.317 68.868 -0.224 0.000 0.948 39 T HN 0.543 nan 8.240 nan 0.000 0.531 40 A N 3.775 126.377 122.820 -0.365 0.000 2.256 40 A HA 0.715 5.035 4.320 0.000 0.000 0.318 40 A C -1.399 175.958 177.584 -0.378 0.000 1.103 40 A CA -2.195 49.648 52.037 -0.325 0.000 0.860 40 A CB 0.287 19.090 19.000 -0.329 0.000 1.182 40 A HN 0.615 nan 8.150 nan 0.000 0.501 41 P HA -0.200 nan 4.420 nan 0.000 0.215 41 P C 1.556 178.809 177.300 -0.078 0.000 1.163 41 P CA 2.279 65.331 63.100 -0.080 0.000 0.894 41 P CB -0.226 31.491 31.700 0.029 0.000 0.791 42 W N -0.712 120.567 121.300 -0.035 0.000 2.342 42 W HA -0.215 4.445 4.660 0.000 0.000 0.297 42 W C 2.015 178.492 176.519 -0.069 0.000 1.213 42 W CA 0.817 58.132 57.345 -0.050 0.000 1.251 42 W CB -2.103 27.325 29.460 -0.053 0.000 1.136 42 W HN 0.040 nan 8.180 nan 0.000 0.526 43 c N 2.902 120.992 118.600 -0.851 0.000 2.436 43 c HA -0.115 4.455 4.570 0.000 0.000 0.277 43 c C 3.050 176.923 174.090 -0.361 0.000 1.241 43 c CA 1.768 57.622 56.329 -0.791 0.000 1.721 43 c CB -0.975 40.888 42.510 -1.078 0.000 2.043 43 c HN 0.369 nan 8.230 nan 0.000 0.472 44 R N 0.763 121.082 120.500 -0.302 0.000 2.105 44 R HA -0.129 4.211 4.340 0.000 0.000 0.239 44 R C 2.124 178.351 176.300 -0.123 0.000 1.135 44 R CA 2.006 57.994 56.100 -0.188 0.000 0.967 44 R CB -0.428 29.784 30.300 -0.147 0.000 0.861 44 R HN 0.692 nan 8.270 nan 0.000 0.442 45 E N -0.385 119.767 120.200 -0.081 0.000 2.072 45 E HA -0.115 4.235 4.350 0.000 0.000 0.191 45 E C 2.041 178.620 176.600 -0.035 0.000 0.985 45 E CA 1.186 57.566 56.400 -0.034 0.000 0.801 45 E CB -0.080 29.627 29.700 0.011 0.000 0.750 45 E HN 0.542 nan 8.360 nan 0.000 0.452 46 G N 0.566 109.349 108.800 -0.030 0.000 2.719 46 G HA2 0.153 4.113 3.960 0.000 0.000 0.211 46 G HA3 0.153 4.113 3.960 0.000 0.000 0.211 46 G C 0.729 175.575 174.900 -0.091 0.000 1.140 46 G CA 0.240 45.322 45.100 -0.030 0.000 0.790 46 G HN 0.230 nan 8.290 nan 0.000 0.529 47 A N 1.241 123.971 122.820 -0.149 0.000 3.015 47 A HA 0.525 4.845 4.320 0.000 0.000 0.293 47 A C 1.335 178.767 177.584 -0.253 0.000 1.572 47 A CA 0.048 51.949 52.037 -0.228 0.000 1.274 47 A CB -0.131 18.694 19.000 -0.292 0.000 1.156 47 A HN 0.689 nan 8.150 nan 0.000 0.562 48 V N -2.240 117.555 119.914 -0.197 0.000 3.263 48 V HA 0.242 4.362 4.120 0.000 0.000 0.248 48 V C 0.279 176.260 176.094 -0.187 0.000 1.145 48 V CA 0.321 62.521 62.300 -0.167 0.000 1.107 48 V CB -0.204 31.568 31.823 -0.085 0.000 0.797 48 V HN 0.424 nan 8.190 nan 0.000 0.467 49 E N 0.191 120.279 120.200 -0.187 0.000 2.179 49 E HA 0.346 4.696 4.350 0.000 0.000 0.275 49 E C -1.662 174.834 176.600 -0.173 0.000 0.945 49 E CA -0.593 55.741 56.400 -0.110 0.000 0.792 49 E CB 1.537 31.221 29.700 -0.027 0.000 1.125 49 E HN 0.574 nan 8.360 nan 0.000 0.397 50 W N 2.714 124.018 121.300 0.007 0.000 2.358 50 W HA 0.303 4.963 4.660 0.000 0.000 0.307 50 W C 0.170 176.711 176.519 0.037 0.000 1.203 50 W CA -0.487 56.871 57.345 0.021 0.000 1.279 50 W CB 0.806 30.279 29.460 0.022 0.000 1.264 50 W HN 0.149 nan 8.180 nan 0.000 0.474 51 V N 2.596 122.672 119.914 0.270 0.000 2.823 51 V HA 0.663 4.783 4.120 0.000 0.000 0.312 51 V C -2.608 173.641 176.094 0.259 0.000 1.072 51 V CA -3.664 58.764 62.300 0.213 0.000 0.937 51 V CB 1.678 33.592 31.823 0.152 0.000 1.013 51 V HN 0.255 nan 8.190 nan 0.000 0.430 52 P HA 0.222 nan 4.420 nan 0.000 0.262 52 P C -1.510 175.923 177.300 0.221 0.000 1.199 52 P CA 0.656 63.863 63.100 0.179 0.000 0.763 52 P CB -0.282 31.481 31.700 0.104 0.000 0.790 53 Y N 3.579 123.939 120.300 0.100 0.000 2.331 53 Y HA 0.380 4.931 4.550 0.000 0.000 0.326 53 Y C 1.002 176.931 175.900 0.048 0.000 1.020 53 Y CA 0.109 58.261 58.100 0.086 0.000 1.136 53 Y CB 1.527 40.066 38.460 0.131 0.000 1.157 53 Y HN 0.579 nan 8.280 nan 0.000 0.444 54 S N 1.939 117.433 115.700 -0.344 0.000 4.112 54 S HA -0.351 4.119 4.470 0.000 0.000 0.602 54 S C 1.378 175.952 174.600 -0.042 0.000 1.939 54 S CA 2.641 60.721 58.200 -0.200 0.000 4.230 54 S CB -1.596 61.524 63.200 -0.134 0.000 0.245 54 S HN 1.237 nan 8.310 nan 0.000 0.530 55 T N 0.113 114.674 114.554 0.011 0.000 3.107 55 T HA 0.566 4.916 4.350 0.000 0.000 0.249 55 T C 0.846 175.583 174.700 0.061 0.000 1.096 55 T CA 1.046 63.163 62.100 0.028 0.000 1.012 55 T CB 0.279 69.161 68.868 0.024 0.000 0.977 55 T HN 1.116 nan 8.240 nan 0.000 0.527 56 G N -0.249 108.618 108.800 0.111 0.000 3.265 56 G HA2 0.624 4.584 3.960 0.000 0.000 0.171 56 G HA3 0.624 4.584 3.960 0.000 0.000 0.171 56 G C -1.628 173.388 174.900 0.193 0.000 1.110 56 G CA -0.686 44.494 45.100 0.133 0.000 0.855 56 G HN 0.313 nan 8.290 nan 0.000 0.658 57 Q N -1.203 118.754 119.800 0.261 0.000 2.345 57 Q HA 0.570 4.911 4.340 0.000 0.000 0.275 57 Q C -1.824 174.491 176.000 0.525 0.000 1.063 57 Q CA -0.543 55.490 55.803 0.382 0.000 0.819 57 Q CB 2.783 31.727 28.738 0.344 0.000 1.356 57 Q HN 0.580 nan 8.270 nan 0.000 0.418 58 c N 1.229 120.076 118.600 0.411 0.000 2.994 58 c HA 0.588 5.158 4.570 0.000 0.000 0.305 58 c C -0.651 173.346 174.090 -0.156 0.000 1.251 58 c CA -0.829 55.577 56.329 0.128 0.000 1.478 58 c CB 2.009 44.489 42.510 -0.048 0.000 1.922 58 c HN 0.803 nan 8.230 nan 0.000 0.472 59 R N 0.739 120.938 120.500 -0.501 0.000 2.407 59 R HA 0.772 5.112 4.340 0.000 0.000 0.303 59 R C -0.486 175.551 176.300 -0.438 0.000 0.981 59 R CA -0.120 55.645 56.100 -0.559 0.000 0.905 59 R CB 1.908 31.736 30.300 -0.787 0.000 1.099 59 R HN 0.767 nan 8.270 nan 0.000 0.459 60 T N 0.398 114.701 114.554 -0.417 0.000 2.923 60 T HA 0.421 4.772 4.350 0.000 0.000 0.311 60 T C -1.380 173.098 174.700 -0.370 0.000 1.183 60 T CA -0.389 61.373 62.100 -0.563 0.000 1.020 60 T CB 2.010 70.315 68.868 -0.939 0.000 1.165 60 T HN 0.549 nan 8.240 nan 0.000 0.482 61 T N 1.905 116.275 114.554 -0.306 0.000 2.853 61 T HA 0.671 5.021 4.350 0.000 0.000 0.311 61 T C -1.358 173.348 174.700 0.009 0.000 1.307 61 T CA -0.373 61.659 62.100 -0.114 0.000 1.019 61 T CB 0.784 69.639 68.868 -0.021 0.000 1.264 61 T HN 0.924 nan 8.240 nan 0.000 0.497 62 c N 3.069 121.670 118.600 0.003 0.000 2.889 62 c HA 0.919 5.489 4.570 0.000 0.000 0.307 62 c C -0.652 173.319 174.090 -0.197 0.000 1.251 62 c CA -0.952 55.345 56.329 -0.053 0.000 1.593 62 c CB 0.611 43.060 42.510 -0.101 0.000 2.104 62 c HN 0.977 nan 8.230 nan 0.000 0.476 63 I N -0.679 119.629 120.570 -0.437 0.000 2.865 63 I HA 0.690 4.860 4.170 0.000 0.000 0.302 63 I C -2.937 172.909 176.117 -0.452 0.000 1.140 63 I CA -2.229 58.759 61.300 -0.520 0.000 1.021 63 I CB 1.990 39.457 38.000 -0.889 0.000 1.233 63 I HN 0.322 nan 8.210 nan 0.000 0.427 64 P HA 0.180 nan 4.420 nan 0.000 0.274 64 P C -1.271 175.865 177.300 -0.274 0.000 1.246 64 P CA 0.047 63.007 63.100 -0.233 0.000 0.795 64 P CB 0.245 31.878 31.700 -0.111 0.000 1.006 65 Y N -0.343 119.901 120.300 -0.093 0.000 2.632 65 Y HA 0.183 4.733 4.550 0.000 0.000 0.329 65 Y C 1.335 177.187 175.900 -0.080 0.000 1.174 65 Y CA 0.231 58.288 58.100 -0.071 0.000 1.469 65 Y CB -0.110 38.335 38.460 -0.025 0.000 1.242 65 Y HN 0.123 nan 8.280 nan 0.000 0.540 66 V N 0.000 119.937 119.914 0.038 0.000 2.409 66 V HA 0.000 4.120 4.120 0.000 0.000 0.244 66 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 66 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 66 V HN 0.000 nan 8.190 nan 0.000 0.556