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 2abz_1_C DATA FIRST_RESID 5 DATA SEQUENCE PDESFLcYQP DQVcAFIcRG AAPLPSEGEc NPHPTAPWAR EGAVEWVPYS DATA SEQUENCE TGQcRTTcIP YV 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.336 177.300 0.060 0.000 1.155 5 P CA 0.000 63.118 63.100 0.030 0.000 0.800 5 P CB 0.000 31.714 31.700 0.024 0.000 0.726 6 D N 1.182 121.628 120.400 0.076 0.000 2.313 6 D HA 0.380 5.020 4.640 0.000 0.000 0.239 6 D C -0.203 176.148 176.300 0.085 0.000 1.142 6 D CA 0.327 54.405 54.000 0.130 0.000 0.847 6 D CB 1.295 42.197 40.800 0.171 0.000 1.082 6 D HN 0.173 nan 8.370 nan 0.000 0.480 7 E N 0.930 121.200 120.200 0.116 0.000 2.191 7 E HA 0.458 4.808 4.350 0.000 0.000 0.274 7 E C -0.820 175.796 176.600 0.027 0.000 0.948 7 E CA -0.621 55.792 56.400 0.022 0.000 0.802 7 E CB 1.469 31.207 29.700 0.064 0.000 1.137 7 E HN 0.433 nan 8.360 nan 0.000 0.397 8 S N 2.227 117.806 115.700 -0.202 0.000 2.566 8 S HA 0.806 5.276 4.470 0.000 0.000 0.298 8 S C -0.644 173.746 174.600 -0.350 0.000 1.083 8 S CA -0.721 57.420 58.200 -0.097 0.000 0.978 8 S CB 0.999 64.161 63.200 -0.064 0.000 1.073 8 S HN 0.322 nan 8.310 nan 0.000 0.491 9 F N 0.004 120.002 119.950 0.080 0.000 2.601 9 F HA 0.516 5.043 4.527 0.000 0.000 0.309 9 F C -0.710 175.150 175.800 0.099 0.000 1.089 9 F CA -0.975 57.088 58.000 0.106 0.000 0.940 9 F CB 1.810 40.851 39.000 0.069 0.000 1.273 9 F HN 0.417 nan 8.300 nan 0.000 0.450 10 L N 2.725 124.099 121.223 0.252 0.000 2.287 10 L HA 0.480 4.820 4.340 0.000 0.000 0.287 10 L C -1.129 175.763 176.870 0.037 0.000 1.022 10 L CA -0.552 54.304 54.840 0.027 0.000 0.814 10 L CB 1.333 43.240 42.059 -0.254 0.000 1.217 10 L HN 0.648 nan 8.230 nan 0.000 0.420 11 c N 3.421 122.026 118.600 0.008 0.000 2.239 11 c HA 0.391 4.961 4.570 0.000 0.000 0.325 11 c C -0.185 173.872 174.090 -0.055 0.000 1.231 11 c CA -0.857 55.514 56.329 0.070 0.000 1.652 11 c CB -0.677 41.927 42.510 0.157 0.000 2.284 11 c HN 0.432 nan 8.230 nan 0.000 0.499 12 Y N 2.678 123.069 120.300 0.151 0.000 2.383 12 Y HA 0.396 4.946 4.550 0.000 0.000 0.344 12 Y C 0.824 176.830 175.900 0.177 0.000 0.986 12 Y CA 0.060 58.273 58.100 0.190 0.000 1.175 12 Y CB 0.346 38.929 38.460 0.204 0.000 1.152 12 Y HN 0.637 nan 8.280 nan 0.000 0.511 13 Q N 4.489 124.457 119.800 0.280 0.000 2.240 13 Q HA 0.330 4.670 4.340 0.000 0.000 0.260 13 Q C -1.721 174.455 176.000 0.293 0.000 1.018 13 Q CA -2.154 53.778 55.803 0.214 0.000 0.898 13 Q CB 1.182 29.995 28.738 0.124 0.000 1.301 13 Q HN 0.315 nan 8.270 nan 0.000 0.469 14 P HA -0.195 nan 4.420 nan 0.000 0.218 14 P C 0.151 177.615 177.300 0.273 0.000 1.148 14 P CA 1.517 64.728 63.100 0.185 0.000 0.822 14 P CB 0.235 31.998 31.700 0.104 0.000 0.784 15 D N -2.497 118.048 120.400 0.243 0.000 2.479 15 D HA 0.022 4.662 4.640 0.000 0.000 0.216 15 D C 0.648 176.989 176.300 0.068 0.000 1.110 15 D CA 0.208 54.327 54.000 0.197 0.000 0.841 15 D CB -0.049 40.802 40.800 0.085 0.000 1.040 15 D HN 0.316 nan 8.370 nan 0.000 0.505 16 Q N -0.805 118.940 119.800 -0.093 0.000 2.630 16 Q HA 0.572 4.912 4.340 0.000 0.000 0.295 16 Q C -1.810 173.866 176.000 -0.540 0.000 0.944 16 Q CA -1.103 54.424 55.803 -0.460 0.000 0.766 16 Q CB 1.872 30.468 28.738 -0.236 0.000 1.471 16 Q HN -0.134 nan 8.270 nan 0.000 0.416 17 V N 0.593 120.136 119.914 -0.618 0.000 2.513 17 V HA 0.559 4.679 4.120 0.000 0.000 0.299 17 V C -0.704 175.291 176.094 -0.165 0.000 1.035 17 V CA -0.582 61.475 62.300 -0.403 0.000 0.889 17 V CB 1.532 33.075 31.823 -0.466 0.000 0.988 17 V HN 0.917 nan 8.190 nan 0.000 0.440 18 c N 4.002 122.589 118.600 -0.021 0.000 2.369 18 c HA 0.827 5.397 4.570 0.000 0.000 0.322 18 c C 0.724 174.887 174.090 0.122 0.000 1.258 18 c CA -0.858 55.518 56.329 0.077 0.000 1.487 18 c CB 0.740 43.301 42.510 0.084 0.000 2.165 18 c HN 1.009 nan 8.230 nan 0.000 0.483 19 A N 2.866 125.702 122.820 0.027 0.000 2.327 19 A HA 0.838 5.158 4.320 0.000 0.000 0.283 19 A C -0.940 176.499 177.584 -0.241 0.000 1.127 19 A CA -0.028 51.940 52.037 -0.115 0.000 0.810 19 A CB 0.235 18.966 19.000 -0.447 0.000 1.066 19 A HN 0.762 nan 8.150 nan 0.000 0.492 20 F N 0.911 120.832 119.950 -0.049 0.000 2.547 20 F HA 0.557 5.084 4.527 0.000 0.000 0.316 20 F C -0.347 175.461 175.800 0.014 0.000 1.121 20 F CA -0.307 57.660 58.000 -0.055 0.000 0.911 20 F CB 2.177 41.131 39.000 -0.077 0.000 1.179 20 F HN 0.309 nan 8.300 nan 0.000 0.443 21 I N 3.164 123.768 120.570 0.057 0.000 2.406 21 I HA 0.464 4.634 4.170 0.000 0.000 0.290 21 I C -1.037 175.182 176.117 0.170 0.000 0.999 21 I CA -0.039 61.300 61.300 0.065 0.000 1.124 21 I CB 1.408 39.330 38.000 -0.129 0.000 1.289 21 I HN 0.537 nan 8.210 nan 0.000 0.441 22 c N 5.351 124.144 118.600 0.321 0.000 2.563 22 c HA 0.643 5.213 4.570 0.000 0.000 0.314 22 c C -0.216 174.079 174.090 0.342 0.000 1.199 22 c CA -1.016 55.527 56.329 0.357 0.000 1.564 22 c CB 1.896 44.548 42.510 0.236 0.000 2.173 22 c HN 0.660 nan 8.230 nan 0.000 0.485 23 R N 1.034 121.697 120.500 0.273 0.000 2.439 23 R HA 0.523 4.863 4.340 0.000 0.000 0.310 23 R C 0.723 177.057 176.300 0.056 0.000 0.955 23 R CA 0.122 56.270 56.100 0.080 0.000 0.853 23 R CB 1.444 31.647 30.300 -0.162 0.000 1.171 23 R HN 1.185 nan 8.270 nan 0.000 0.449 24 G N 1.432 110.268 108.800 0.059 0.000 2.225 24 G HA2 -0.210 3.750 3.960 0.000 0.000 0.267 24 G HA3 -0.210 3.750 3.960 0.000 0.000 0.267 24 G C -0.136 174.811 174.900 0.078 0.000 1.024 24 G CA 0.552 45.683 45.100 0.052 0.000 0.784 24 G HN 0.876 nan 8.290 nan 0.000 0.507 25 A N -1.872 121.010 122.820 0.104 0.000 2.581 25 A HA 1.128 5.448 4.320 0.000 0.000 0.290 25 A C -0.270 177.346 177.584 0.053 0.000 1.119 25 A CA 0.097 52.200 52.037 0.109 0.000 0.670 25 A CB 0.845 19.960 19.000 0.191 0.000 1.280 25 A HN 2.203 nan 8.150 nan 0.000 0.425 26 A N -0.004 122.789 122.820 -0.046 0.000 2.556 26 A HA 0.909 5.229 4.320 0.000 0.000 0.294 26 A C -3.149 174.180 177.584 -0.425 0.000 1.091 26 A CA -1.625 50.197 52.037 -0.359 0.000 0.704 26 A CB 0.944 19.757 19.000 -0.311 0.000 1.300 26 A HN 0.508 nan 8.150 nan 0.000 0.406 27 P HA 0.217 nan 4.420 nan 0.000 0.265 27 P C -0.408 176.714 177.300 -0.297 0.000 1.187 27 P CA 0.214 62.842 63.100 -0.787 0.000 0.766 27 P CB 0.252 31.236 31.700 -1.195 0.000 0.820 28 L N 5.615 126.822 121.223 -0.028 0.000 2.472 28 L HA 0.107 4.447 4.340 0.000 0.000 0.260 28 L C -1.004 175.819 176.870 -0.079 0.000 1.209 28 L CA -1.519 53.296 54.840 -0.042 0.000 0.817 28 L CB 0.012 42.037 42.059 -0.056 0.000 1.106 28 L HN 0.325 nan 8.230 nan 0.000 0.479 29 P HA -0.144 nan 4.420 nan 0.000 0.221 29 P C 1.369 178.659 177.300 -0.018 0.000 1.145 29 P CA 0.998 64.076 63.100 -0.036 0.000 0.795 29 P CB 0.110 31.797 31.700 -0.023 0.000 0.775 30 S N -1.058 114.633 115.700 -0.014 0.000 2.547 30 S HA -0.075 4.395 4.470 0.000 0.000 0.235 30 S C 1.430 176.050 174.600 0.033 0.000 0.980 30 S CA 0.689 58.895 58.200 0.011 0.000 0.941 30 S CB -0.773 62.433 63.200 0.010 0.000 0.763 30 S HN 0.112 nan 8.310 nan 0.000 0.532 31 E N 1.290 121.494 120.200 0.008 0.000 2.489 31 E HA 0.335 4.685 4.350 0.000 0.000 0.193 31 E C 1.382 178.015 176.600 0.056 0.000 1.057 31 E CA 0.555 56.975 56.400 0.033 0.000 0.866 31 E CB -0.172 29.439 29.700 -0.148 0.000 0.916 31 E HN 0.655 nan 8.360 nan 0.000 0.500 32 G N 1.663 110.491 108.800 0.047 0.000 2.512 32 G HA2 -0.205 3.755 3.960 0.000 0.000 0.210 32 G HA3 -0.205 3.755 3.960 0.000 0.000 0.210 32 G C -0.796 174.157 174.900 0.088 0.000 1.295 32 G CA -0.746 44.404 45.100 0.083 0.000 0.934 32 G HN 0.076 nan 8.290 nan 0.000 0.554 33 E N 0.446 120.736 120.200 0.150 0.000 1.865 33 E HA 0.347 4.697 4.350 0.000 0.000 0.269 33 E C -0.056 176.693 176.600 0.248 0.000 1.177 33 E CA 0.126 56.628 56.400 0.172 0.000 0.932 33 E CB 0.272 30.079 29.700 0.179 0.000 1.066 33 E HN 0.599 nan 8.360 nan 0.000 0.405 34 c N 3.918 122.618 118.600 0.168 0.000 2.285 34 c HA 0.326 4.896 4.570 0.000 0.000 0.335 34 c C 0.434 174.702 174.090 0.297 0.000 1.267 34 c CA -1.113 55.338 56.329 0.204 0.000 1.762 34 c CB -0.515 42.009 42.510 0.022 0.000 2.365 34 c HN 0.485 nan 8.230 nan 0.000 0.527 35 N N 3.398 122.327 118.700 0.382 0.000 2.372 35 N HA 0.436 5.176 4.740 0.000 0.000 0.291 35 N C -2.880 172.821 175.510 0.318 0.000 1.024 35 N CA -1.895 51.357 53.050 0.337 0.000 0.873 35 N CB 0.986 39.670 38.487 0.328 0.000 1.206 35 N HN 0.308 nan 8.380 nan 0.000 0.486 36 P HA 0.015 nan 4.420 nan 0.000 0.264 36 P C -0.605 176.703 177.300 0.013 0.000 1.193 36 P CA 0.863 63.847 63.100 -0.193 0.000 0.763 36 P CB 0.257 31.839 31.700 -0.196 0.000 0.810 37 H N 3.069 122.049 119.070 -0.150 0.000 3.129 37 H HA 0.265 4.821 4.556 0.000 0.000 0.342 37 H C -2.845 172.430 175.328 -0.089 0.000 1.092 37 H CA -1.873 54.146 56.048 -0.047 0.000 1.310 37 H CB 1.939 31.735 29.762 0.057 0.000 1.932 37 H HN 0.153 nan 8.280 nan 0.000 0.507 38 P HA -0.022 nan 4.420 nan 0.000 0.267 38 P C -0.193 177.080 177.300 -0.046 0.000 1.200 38 P CA 0.153 63.149 63.100 -0.174 0.000 0.772 38 P CB 0.502 32.069 31.700 -0.221 0.000 0.855 39 T N 1.795 116.298 114.554 -0.085 0.000 2.870 39 T HA 0.438 4.788 4.350 0.000 0.000 0.300 39 T C 0.127 174.731 174.700 -0.160 0.000 0.989 39 T CA -0.180 61.837 62.100 -0.138 0.000 1.139 39 T CB -0.233 68.537 68.868 -0.162 0.000 0.920 39 T HN 0.404 nan 8.240 nan 0.000 0.537 40 A N 6.504 129.157 122.820 -0.279 0.000 2.271 40 A HA 0.613 4.933 4.320 0.000 0.000 0.288 40 A C -1.333 176.055 177.584 -0.326 0.000 1.094 40 A CA -1.535 50.345 52.037 -0.262 0.000 0.828 40 A CB 0.146 18.985 19.000 -0.268 0.000 1.091 40 A HN 0.590 nan 8.150 nan 0.000 0.493 41 P HA -0.201 nan 4.420 nan 0.000 0.215 41 P C 1.586 178.835 177.300 -0.086 0.000 1.157 41 P CA 2.177 65.230 63.100 -0.079 0.000 0.874 41 P CB -0.238 31.475 31.700 0.022 0.000 0.790 42 W N 0.066 121.345 121.300 -0.035 0.000 2.342 42 W HA -0.067 4.593 4.660 -0.000 0.000 0.297 42 W C 1.725 178.200 176.519 -0.074 0.000 1.213 42 W CA 1.030 58.343 57.345 -0.053 0.000 1.251 42 W CB -1.778 27.648 29.460 -0.055 0.000 1.136 42 W HN -0.109 nan 8.180 nan 0.000 0.526 43 A N 2.884 125.111 122.820 -0.988 0.000 1.855 43 A HA -0.228 4.092 4.320 0.000 0.000 0.215 43 A C 2.262 179.587 177.584 -0.431 0.000 1.191 43 A CA 2.563 54.043 52.037 -0.927 0.000 0.613 43 A CB -1.075 17.224 19.000 -1.169 0.000 0.829 43 A HN 0.466 nan 8.150 nan 0.000 0.442 44 R N -0.556 119.733 120.500 -0.351 0.000 2.105 44 R HA -0.145 4.195 4.340 0.000 0.000 0.239 44 R C 1.504 177.710 176.300 -0.157 0.000 1.135 44 R CA 1.782 57.750 56.100 -0.219 0.000 0.967 44 R CB -0.457 29.745 30.300 -0.165 0.000 0.861 44 R HN 0.414 nan 8.270 nan 0.000 0.442 45 E N 0.284 120.414 120.200 -0.115 0.000 2.112 45 E HA -0.021 4.329 4.350 0.000 0.000 0.190 45 E C 2.090 178.654 176.600 -0.061 0.000 0.979 45 E CA 1.393 57.755 56.400 -0.062 0.000 0.814 45 E CB -0.065 29.629 29.700 -0.010 0.000 0.762 45 E HN 0.650 nan 8.360 nan 0.000 0.460 46 G N 0.858 109.624 108.800 -0.056 0.000 2.545 46 G HA2 0.082 4.042 3.960 0.000 0.000 0.212 46 G HA3 0.082 4.042 3.960 0.000 0.000 0.212 46 G C 0.881 175.713 174.900 -0.114 0.000 1.144 46 G CA 0.397 45.471 45.100 -0.043 0.000 0.813 46 G HN 0.242 nan 8.290 nan 0.000 0.531 47 A N 1.173 123.881 122.820 -0.187 0.000 3.004 47 A HA 0.518 4.838 4.320 0.000 0.000 0.286 47 A C 1.392 178.792 177.584 -0.307 0.000 1.632 47 A CA 0.143 52.020 52.037 -0.268 0.000 1.339 47 A CB -0.144 18.655 19.000 -0.335 0.000 1.136 47 A HN 0.677 nan 8.150 nan 0.000 0.577 48 V N -1.668 118.095 119.914 -0.250 0.000 2.922 48 V HA 0.224 4.344 4.120 0.000 0.000 0.242 48 V C 0.662 176.583 176.094 -0.289 0.000 1.094 48 V CA 0.436 62.591 62.300 -0.241 0.000 1.106 48 V CB -0.337 31.405 31.823 -0.135 0.000 0.799 48 V HN 0.507 nan 8.190 nan 0.000 0.474 49 E N 0.741 120.805 120.200 -0.228 0.000 2.115 49 E HA 0.236 4.586 4.350 0.000 0.000 0.282 49 E C -1.461 175.060 176.600 -0.131 0.000 0.987 49 E CA -0.790 55.536 56.400 -0.124 0.000 0.797 49 E CB 0.938 30.609 29.700 -0.048 0.000 1.086 49 E HN 0.594 nan 8.360 nan 0.000 0.397 50 W N 3.810 125.110 121.300 -0.001 0.000 2.216 50 W HA 0.195 4.855 4.660 0.000 0.000 0.326 50 W C 0.396 176.934 176.519 0.032 0.000 1.319 50 W CA -0.449 56.905 57.345 0.014 0.000 1.213 50 W CB 0.733 30.204 29.460 0.018 0.000 1.171 50 W HN 0.175 nan 8.180 nan 0.000 0.557 51 V N 1.949 122.058 119.914 0.324 0.000 2.823 51 V HA 0.634 4.754 4.120 0.000 0.000 0.312 51 V C -2.633 173.624 176.094 0.270 0.000 1.072 51 V CA -3.616 58.828 62.300 0.240 0.000 0.937 51 V CB 1.644 33.580 31.823 0.188 0.000 1.013 51 V HN 0.277 nan 8.190 nan 0.000 0.430 52 P HA 0.276 nan 4.420 nan 0.000 0.267 52 P C -1.537 175.900 177.300 0.228 0.000 1.205 52 P CA 0.567 63.769 63.100 0.169 0.000 0.765 52 P CB -0.129 31.626 31.700 0.093 0.000 0.828 53 Y N 3.027 123.377 120.300 0.084 0.000 2.323 53 Y HA 0.345 4.895 4.550 0.000 0.000 0.322 53 Y C 0.809 176.736 175.900 0.046 0.000 1.133 53 Y CA 0.117 58.266 58.100 0.081 0.000 1.093 53 Y CB 1.520 40.059 38.460 0.132 0.000 1.203 53 Y HN 0.644 nan 8.280 nan 0.000 0.427 54 S N 2.083 117.728 115.700 -0.091 0.000 3.938 54 S HA -0.326 4.144 4.470 0.000 0.000 0.624 54 S C 0.959 175.577 174.600 0.030 0.000 2.186 54 S CA 2.299 60.483 58.200 -0.026 0.000 4.144 54 S CB -1.587 61.653 63.200 0.067 0.000 0.230 54 S HN 1.350 nan 8.310 nan 0.000 0.755 55 T N 0.340 114.923 114.554 0.049 0.000 3.244 55 T HA 0.626 4.976 4.350 0.000 0.000 0.254 55 T C 0.680 175.410 174.700 0.050 0.000 1.024 55 T CA 0.754 62.876 62.100 0.037 0.000 0.920 55 T CB -0.012 68.869 68.868 0.023 0.000 1.042 55 T HN 1.199 nan 8.240 nan 0.000 0.572 56 G N 0.821 109.675 108.800 0.090 0.000 3.198 56 G HA2 0.638 4.598 3.960 0.000 0.000 0.166 56 G HA3 0.638 4.598 3.960 0.000 0.000 0.166 56 G C -1.653 173.325 174.900 0.130 0.000 1.134 56 G CA -0.811 44.337 45.100 0.079 0.000 0.941 56 G HN 0.625 nan 8.290 nan 0.000 0.639 57 Q N -1.546 118.353 119.800 0.166 0.000 2.426 57 Q HA 0.632 4.972 4.340 0.000 0.000 0.278 57 Q C -1.834 174.417 176.000 0.417 0.000 1.007 57 Q CA -0.891 55.078 55.803 0.276 0.000 0.850 57 Q CB 1.659 30.496 28.738 0.165 0.000 1.427 57 Q HN 0.591 nan 8.270 nan 0.000 0.391 58 c N 0.677 119.530 118.600 0.422 0.000 2.994 58 c HA 0.774 5.344 4.570 0.000 0.000 0.304 58 c C -0.893 173.247 174.090 0.083 0.000 1.273 58 c CA -0.848 55.640 56.329 0.265 0.000 1.537 58 c CB 2.006 44.478 42.510 -0.062 0.000 2.001 58 c HN 0.904 nan 8.230 nan 0.000 0.471 59 R N 0.652 120.979 120.500 -0.288 0.000 2.589 59 R HA 0.843 5.183 4.340 0.000 0.000 0.293 59 R C -0.771 175.277 176.300 -0.421 0.000 0.963 59 R CA -0.263 55.575 56.100 -0.437 0.000 0.905 59 R CB 1.776 31.617 30.300 -0.766 0.000 1.144 59 R HN 0.694 nan 8.270 nan 0.000 0.459 60 T N 0.178 114.473 114.554 -0.432 0.000 2.900 60 T HA 0.492 4.842 4.350 0.000 0.000 0.303 60 T C -1.366 173.107 174.700 -0.379 0.000 1.142 60 T CA -0.378 61.349 62.100 -0.621 0.000 1.007 60 T CB 2.244 70.442 68.868 -1.117 0.000 1.156 60 T HN 0.584 nan 8.240 nan 0.000 0.490 61 T N 1.669 116.034 114.554 -0.314 0.000 2.942 61 T HA 0.610 4.960 4.350 0.000 0.000 0.327 61 T C -1.431 173.310 174.700 0.068 0.000 1.360 61 T CA -0.392 61.648 62.100 -0.099 0.000 1.055 61 T CB 0.574 69.424 68.868 -0.031 0.000 1.261 61 T HN 0.901 nan 8.240 nan 0.000 0.485 62 c N 3.579 122.211 118.600 0.053 0.000 2.779 62 c HA 0.912 5.482 4.570 0.000 0.000 0.314 62 c C -0.507 173.462 174.090 -0.201 0.000 1.231 62 c CA -0.987 55.333 56.329 -0.015 0.000 1.652 62 c CB 0.442 42.901 42.510 -0.085 0.000 2.198 62 c HN 0.935 nan 8.230 nan 0.000 0.483 63 I N -0.228 120.051 120.570 -0.485 0.000 2.828 63 I HA 0.690 4.860 4.170 0.000 0.000 0.302 63 I C -2.764 173.058 176.117 -0.491 0.000 1.101 63 I CA -2.227 58.738 61.300 -0.557 0.000 1.031 63 I CB 1.876 39.317 38.000 -0.931 0.000 1.231 63 I HN 0.344 nan 8.210 nan 0.000 0.427 64 P HA 0.135 nan 4.420 nan 0.000 0.274 64 P C -1.179 175.894 177.300 -0.378 0.000 1.256 64 P CA 0.028 62.934 63.100 -0.323 0.000 0.795 64 P CB 0.303 31.908 31.700 -0.158 0.000 1.038 65 Y N -0.522 119.720 120.300 -0.096 0.000 2.526 65 Y HA 0.188 4.738 4.550 0.000 0.000 0.330 65 Y C 1.333 177.186 175.900 -0.078 0.000 1.156 65 Y CA 0.061 58.117 58.100 -0.073 0.000 1.419 65 Y CB 0.081 38.527 38.460 -0.023 0.000 1.250 65 Y HN 0.133 nan 8.280 nan 0.000 0.540 66 V N 0.000 119.950 119.914 0.059 0.000 0.000 66 V HA 0.000 4.120 4.120 0.000 0.000 0.000 66 V CA 0.000 62.299 62.300 -0.001 0.000 0.000 66 V CB 0.000 31.779 31.823 -0.073 0.000 0.000 66 V HN 0.000 nan 8.190 nan 0.000 0.000