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 1pmk_1_A DATA FIRST_RESID 1 DATA SEQUENCE cYHGDGQSYR GTSSTTTTGK KcQSWSSMTP HRHQKXTPEN YPNAGLTMNY DATA SEQUENCE cRNPDADKXG PWcFTTDPSV RWEYcNLKKc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.134 174.090 0.074 0.000 1.270 1 c CA 0.000 56.399 56.329 0.116 0.000 1.963 1 c CB 0.000 42.577 42.510 0.111 0.000 2.134 2 Y N 2.896 123.111 120.300 -0.140 0.000 2.215 2 Y HA 0.415 4.965 4.550 0.001 0.000 0.314 2 Y C -1.343 174.503 175.900 -0.090 0.000 1.246 2 Y CA -0.759 57.225 58.100 -0.195 0.000 1.321 2 Y CB -0.309 38.057 38.460 -0.157 0.000 1.293 2 Y HN 0.657 nan 8.280 nan 0.000 0.387 3 H N 5.083 124.314 119.070 0.269 0.000 2.486 3 H HA 0.618 5.174 4.556 0.001 0.000 0.239 3 H C 1.014 176.469 175.328 0.213 0.000 1.480 3 H CA -0.353 55.830 56.048 0.225 0.000 1.324 3 H CB 0.616 30.450 29.762 0.120 0.000 1.486 3 H HN 1.024 nan 8.280 nan 0.000 0.544 4 G N 2.617 111.707 108.800 0.484 0.000 2.556 4 G HA2 -0.505 3.456 3.960 0.001 0.000 0.283 4 G HA3 -0.505 3.456 3.960 0.001 0.000 0.283 4 G C 1.224 176.284 174.900 0.266 0.000 1.177 4 G CA 0.716 46.040 45.100 0.374 0.000 0.978 4 G HN 0.691 nan 8.290 nan 0.000 0.554 5 D N 0.693 121.177 120.400 0.140 0.000 2.204 5 D HA 0.163 4.804 4.640 0.001 0.000 0.189 5 D C 2.162 178.397 176.300 -0.107 0.000 1.006 5 D CA 3.522 57.562 54.000 0.067 0.000 0.855 5 D CB -1.099 39.746 40.800 0.076 0.000 0.946 5 D HN 2.570 nan 8.370 nan 0.000 0.448 6 G N -0.522 108.193 108.800 -0.141 0.000 2.204 6 G HA2 -0.308 3.652 3.960 0.001 0.000 0.244 6 G HA3 -0.308 3.652 3.960 0.001 0.000 0.244 6 G C 0.603 175.428 174.900 -0.124 0.000 1.062 6 G CA 0.491 45.410 45.100 -0.303 0.000 0.798 6 G HN 0.519 nan 8.290 nan 0.000 0.496 7 Q N -0.063 119.721 119.800 -0.027 0.000 2.331 7 Q HA 0.010 4.351 4.340 0.001 0.000 0.203 7 Q C 2.611 178.625 176.000 0.024 0.000 0.944 7 Q CA 1.296 57.106 55.803 0.013 0.000 0.892 7 Q CB 0.003 28.758 28.738 0.029 0.000 0.983 7 Q HN 0.724 nan 8.270 nan 0.000 0.482 8 S N -0.131 115.587 115.700 0.030 0.000 2.481 8 S HA -0.110 4.361 4.470 0.001 0.000 0.231 8 S C 0.444 175.064 174.600 0.032 0.000 0.996 8 S CA 0.021 58.250 58.200 0.047 0.000 0.942 8 S CB -0.362 62.904 63.200 0.110 0.000 0.768 8 S HN 0.348 nan 8.310 nan 0.000 0.520 9 Y N 3.812 124.032 120.300 -0.133 0.000 2.425 9 Y HA 0.325 4.876 4.550 0.001 0.000 0.331 9 Y C 0.419 176.270 175.900 -0.082 0.000 1.157 9 Y CA -0.520 57.494 58.100 -0.143 0.000 1.372 9 Y CB 0.427 38.775 38.460 -0.188 0.000 1.253 9 Y HN -0.033 nan 8.280 nan 0.000 0.536 10 R N 5.450 125.546 120.500 -0.673 0.000 2.638 10 R HA 0.309 4.649 4.340 0.001 0.000 0.261 10 R C -0.140 175.642 176.300 -0.863 0.000 1.515 10 R CA -0.122 55.568 56.100 -0.682 0.000 1.623 10 R CB 0.431 30.546 30.300 -0.308 0.000 1.347 10 R HN 0.865 nan 8.270 nan 0.000 0.705 11 G N -0.349 107.450 108.800 -1.667 0.000 2.613 11 G HA2 0.362 4.323 3.960 0.001 0.000 0.303 11 G HA3 0.362 4.323 3.960 0.001 0.000 0.303 11 G C -0.472 174.015 174.900 -0.688 0.000 1.312 11 G CA -0.218 44.370 45.100 -0.853 0.000 1.036 11 G HN 0.036 nan 8.290 nan 0.000 0.513 12 T N 0.643 114.967 114.554 -0.383 0.000 3.390 12 T HA 0.441 4.791 4.350 0.001 0.000 0.315 12 T C -0.056 174.647 174.700 0.006 0.000 1.799 12 T CA -0.003 61.810 62.100 -0.478 0.000 1.553 12 T CB 0.241 68.893 68.868 -0.361 0.000 1.002 12 T HN 0.293 nan 8.240 nan 0.000 0.715 13 S N 1.688 117.501 115.700 0.189 0.000 2.622 13 S HA 0.306 4.777 4.470 0.001 0.000 0.283 13 S C 0.969 175.702 174.600 0.221 0.000 1.197 13 S CA -0.640 57.693 58.200 0.221 0.000 1.146 13 S CB 0.458 63.794 63.200 0.226 0.000 1.007 13 S HN 0.525 nan 8.310 nan 0.000 0.478 14 S N 2.930 118.739 115.700 0.181 0.000 2.622 14 S HA 0.240 4.711 4.470 0.001 0.000 0.236 14 S C 0.278 174.879 174.600 0.003 0.000 0.956 14 S CA -0.267 57.973 58.200 0.066 0.000 0.971 14 S CB -0.337 62.917 63.200 0.090 0.000 0.782 14 S HN 0.694 nan 8.310 nan 0.000 0.468 15 T N -0.233 114.333 114.554 0.020 0.000 2.933 15 T HA 0.608 4.959 4.350 0.001 0.000 0.305 15 T C -0.174 174.529 174.700 0.006 0.000 1.092 15 T CA -0.485 61.617 62.100 0.004 0.000 1.008 15 T CB 1.376 70.252 68.868 0.013 0.000 1.102 15 T HN 0.279 nan 8.240 nan 0.000 0.469 16 T N -1.374 113.175 114.554 -0.009 0.000 2.862 16 T HA 0.373 4.723 4.350 0.001 0.000 0.276 16 T C 1.219 175.919 174.700 0.001 0.000 0.974 16 T CA -0.512 61.585 62.100 -0.006 0.000 0.966 16 T CB 0.311 69.152 68.868 -0.045 0.000 1.072 16 T HN 0.625 nan 8.240 nan 0.000 0.538 17 T N 0.445 115.005 114.554 0.011 0.000 3.440 17 T HA 0.096 4.447 4.350 0.001 0.000 0.260 17 T C 1.214 175.902 174.700 -0.020 0.000 1.188 17 T CA 0.826 62.928 62.100 0.004 0.000 1.020 17 T CB -1.180 67.695 68.868 0.011 0.000 0.963 17 T HN 0.986 nan 8.240 nan 0.000 0.556 18 T N -3.472 111.066 114.554 -0.026 0.000 3.502 18 T HA 0.496 4.847 4.350 0.001 0.000 0.310 18 T C 1.419 176.106 174.700 -0.023 0.000 0.902 18 T CA 0.236 62.318 62.100 -0.030 0.000 0.964 18 T CB 0.016 68.858 68.868 -0.042 0.000 1.200 18 T HN 0.453 nan 8.240 nan 0.000 0.599 19 G N 2.049 110.839 108.800 -0.016 0.000 2.176 19 G HA2 -0.234 3.727 3.960 0.001 0.000 0.253 19 G HA3 -0.234 3.727 3.960 0.001 0.000 0.253 19 G C 0.075 174.967 174.900 -0.012 0.000 0.979 19 G CA 0.084 45.178 45.100 -0.011 0.000 0.641 19 G HN 0.684 nan 8.290 nan 0.000 0.530 20 K N 0.541 120.929 120.400 -0.020 0.000 2.219 20 K HA 0.361 4.682 4.320 0.001 0.000 0.258 20 K C 0.408 176.995 176.600 -0.021 0.000 1.008 20 K CA -0.129 56.145 56.287 -0.021 0.000 0.928 20 K CB 1.133 33.611 32.500 -0.037 0.000 0.983 20 K HN 0.419 nan 8.250 nan 0.000 0.484 21 K N 1.207 121.595 120.400 -0.021 0.000 2.203 21 K HA 0.225 4.546 4.320 0.001 0.000 0.251 21 K C -0.906 175.662 176.600 -0.053 0.000 0.944 21 K CA -0.602 55.667 56.287 -0.030 0.000 0.829 21 K CB 1.136 33.624 32.500 -0.020 0.000 1.125 21 K HN 0.581 nan 8.250 nan 0.000 0.430 22 c N 3.013 121.556 118.600 -0.095 0.000 2.536 22 c HA 0.196 4.767 4.570 0.001 0.000 0.396 22 c C 0.542 174.536 174.090 -0.160 0.000 1.279 22 c CA -0.543 55.684 56.329 -0.171 0.000 2.148 22 c CB 0.391 42.731 42.510 -0.283 0.000 2.584 22 c HN 0.882 nan 8.230 nan 0.000 0.579 23 Q N 1.919 121.634 119.800 -0.140 0.000 2.368 23 Q HA 0.253 4.593 4.340 0.001 0.000 0.237 23 Q C -0.244 175.675 176.000 -0.135 0.000 0.987 23 Q CA -0.104 55.662 55.803 -0.062 0.000 0.896 23 Q CB 0.699 29.465 28.738 0.046 0.000 1.241 23 Q HN 0.838 nan 8.270 nan 0.000 0.485 24 S N 2.414 118.092 115.700 -0.037 0.000 2.510 24 S HA 0.003 4.474 4.470 0.001 0.000 0.279 24 S C -0.022 174.671 174.600 0.155 0.000 1.284 24 S CA -0.467 57.736 58.200 0.006 0.000 1.059 24 S CB 0.154 63.369 63.200 0.025 0.000 0.901 24 S HN 0.766 nan 8.310 nan 0.000 0.491 25 W N 1.910 123.191 121.300 -0.031 0.000 2.480 25 W HA -0.175 4.485 4.660 0.001 0.000 0.257 25 W C 2.529 179.156 176.519 0.180 0.000 1.235 25 W CA 0.513 57.861 57.345 0.005 0.000 1.218 25 W CB 0.049 29.473 29.460 -0.059 0.000 1.131 25 W HN 0.837 nan 8.180 nan 0.000 0.606 26 S N -0.906 114.977 115.700 0.305 0.000 2.412 26 S HA -0.040 4.430 4.470 0.001 0.000 0.223 26 S C 1.415 176.129 174.600 0.190 0.000 1.048 26 S CA 0.551 58.870 58.200 0.199 0.000 0.954 26 S CB -0.781 62.483 63.200 0.107 0.000 0.840 26 S HN 0.016 nan 8.310 nan 0.000 0.503 27 S N -0.030 115.780 115.700 0.182 0.000 2.592 27 S HA 0.284 4.755 4.470 0.001 0.000 0.256 27 S C 0.339 175.052 174.600 0.187 0.000 1.369 27 S CA 0.303 58.587 58.200 0.141 0.000 0.984 27 S CB 0.349 63.610 63.200 0.100 0.000 0.919 27 S HN 0.603 nan 8.310 nan 0.000 0.576 28 M N 0.935 120.600 119.600 0.109 0.000 3.011 28 M HA 0.068 4.549 4.480 0.001 0.000 0.478 28 M C 1.214 177.551 176.300 0.061 0.000 1.360 28 M CA -0.124 55.230 55.300 0.089 0.000 0.835 28 M CB -0.022 32.583 32.600 0.009 0.000 1.749 28 M HN 0.792 nan 8.290 nan 0.000 0.594 29 T N 1.667 116.255 114.554 0.056 0.000 2.674 29 T HA -0.026 4.324 4.350 0.001 0.000 0.265 29 T C -0.827 173.877 174.700 0.005 0.000 1.039 29 T CA 1.870 63.986 62.100 0.026 0.000 1.150 29 T CB -0.374 68.506 68.868 0.020 0.000 0.864 29 T HN 0.247 nan 8.240 nan 0.000 0.427 30 P HA 0.047 nan 4.420 nan 0.000 0.217 30 P C -0.216 176.916 177.300 -0.280 0.000 1.154 30 P CA 1.184 64.244 63.100 -0.066 0.000 0.841 30 P CB 0.064 31.845 31.700 0.134 0.000 0.788 31 H N -1.854 117.248 119.070 0.054 0.000 3.029 31 H HA 0.319 4.876 4.556 0.001 0.000 0.358 31 H C -0.606 174.718 175.328 -0.007 0.000 1.129 31 H CA -0.911 55.160 56.048 0.038 0.000 1.230 31 H CB 1.983 31.792 29.762 0.079 0.000 1.827 31 H HN -0.144 nan 8.280 nan 0.000 0.530 32 R N 3.741 124.298 120.500 0.095 0.000 2.878 32 R HA 0.024 4.364 4.340 0.001 0.000 0.239 32 R C 0.591 176.869 176.300 -0.037 0.000 1.515 32 R CA -0.384 55.721 56.100 0.009 0.000 1.210 32 R CB -0.440 29.860 30.300 -0.001 0.000 1.209 32 R HN 0.591 nan 8.270 nan 0.000 0.610 33 H N 0.809 119.717 119.070 -0.270 0.000 2.136 33 H HA 0.133 4.690 4.556 0.001 0.000 0.311 33 H C -0.312 174.955 175.328 -0.101 0.000 1.737 33 H CA -0.466 55.367 56.048 -0.358 0.000 1.439 33 H CB 0.692 29.974 29.762 -0.799 0.000 1.733 33 H HN 0.394 nan 8.280 nan 0.000 0.637 34 Q N -1.120 118.678 119.800 -0.003 0.000 1.956 34 Q HA 0.289 4.630 4.340 0.001 0.000 0.217 34 Q C -1.049 175.067 176.000 0.194 0.000 0.835 34 Q CA -0.057 55.732 55.803 -0.023 0.000 0.974 34 Q CB 0.556 29.313 28.738 0.033 0.000 1.258 34 Q HN 0.548 nan 8.270 nan 0.000 0.406 38 P HA -0.070 nan 4.420 nan 0.000 0.219 38 P C 1.296 178.592 177.300 -0.006 0.000 1.146 38 P CA 0.951 64.042 63.100 -0.015 0.000 0.808 38 P CB 0.275 31.969 31.700 -0.010 0.000 0.779 39 E N -0.195 120.003 120.200 -0.004 0.000 2.015 39 E HA -0.159 4.192 4.350 0.001 0.000 0.191 39 E C 1.927 178.486 176.600 -0.069 0.000 0.991 39 E CA 0.940 57.322 56.400 -0.030 0.000 0.802 39 E CB -0.388 29.296 29.700 -0.027 0.000 0.759 39 E HN 0.204 nan 8.360 nan 0.000 0.447 40 N N -0.321 118.345 118.700 -0.057 0.000 2.104 40 N HA -0.171 4.569 4.740 0.001 0.000 0.190 40 N C 0.113 175.342 175.510 -0.468 0.000 1.024 40 N CA 1.163 54.091 53.050 -0.203 0.000 0.853 40 N CB -0.018 38.487 38.487 0.030 0.000 1.008 40 N HN 0.166 nan 8.380 nan 0.000 0.424 41 Y N -0.383 119.867 120.300 -0.083 0.000 2.748 41 Y HA 0.304 4.855 4.550 0.001 0.000 0.359 41 Y C -1.763 174.068 175.900 -0.115 0.000 1.030 41 Y CA -1.880 56.156 58.100 -0.107 0.000 1.169 41 Y CB 1.618 39.985 38.460 -0.156 0.000 1.127 41 Y HN 0.015 nan 8.280 nan 0.000 0.644 42 P HA -0.156 nan 4.420 nan 0.000 0.214 42 P C 0.924 178.214 177.300 -0.017 0.000 1.163 42 P CA 1.513 64.598 63.100 -0.024 0.000 0.883 42 P CB 0.512 32.188 31.700 -0.039 0.000 0.788 43 N N -0.358 118.335 118.700 -0.011 0.000 2.485 43 N HA 0.140 4.881 4.740 0.001 0.000 0.199 43 N C 0.021 175.528 175.510 -0.005 0.000 1.236 43 N CA 0.157 53.203 53.050 -0.006 0.000 0.852 43 N CB -0.428 38.056 38.487 -0.005 0.000 1.018 43 N HN 0.122 nan 8.380 nan 0.000 0.457 44 A N -0.933 121.875 122.820 -0.019 0.000 2.331 44 A HA 0.661 4.981 4.320 0.001 0.000 0.320 44 A C 0.722 178.261 177.584 -0.076 0.000 1.138 44 A CA -0.755 51.248 52.037 -0.055 0.000 0.790 44 A CB 0.814 19.756 19.000 -0.097 0.000 1.206 44 A HN 0.115 nan 8.150 nan 0.000 0.470 45 G N 1.335 110.101 108.800 -0.056 0.000 2.789 45 G HA2 0.394 4.354 3.960 0.001 0.000 0.281 45 G HA3 0.394 4.354 3.960 0.001 0.000 0.281 45 G C -0.286 174.609 174.900 -0.009 0.000 0.708 45 G CA 0.073 45.158 45.100 -0.025 0.000 2.067 45 G HN 0.483 nan 8.290 nan 0.000 0.554 46 L N 3.069 124.244 121.223 -0.080 0.000 2.598 46 L HA 0.284 4.624 4.340 0.001 0.000 0.241 46 L C 1.321 178.230 176.870 0.065 0.000 1.244 46 L CA -0.068 54.643 54.840 -0.214 0.000 1.198 46 L CB 0.151 41.929 42.059 -0.468 0.000 1.448 46 L HN 0.531 nan 8.230 nan 0.000 0.406 47 T N -2.700 112.007 114.554 0.255 0.000 2.892 47 T HA 0.515 4.865 4.350 0.001 0.000 0.280 47 T C 1.257 176.022 174.700 0.108 0.000 1.004 47 T CA -0.480 61.737 62.100 0.196 0.000 0.950 47 T CB 0.879 69.861 68.868 0.191 0.000 1.309 47 T HN 0.228 nan 8.240 nan 0.000 0.592 48 M N 1.752 121.299 119.600 -0.088 0.000 7.467 48 M HA -0.353 4.127 4.480 0.001 0.000 0.379 48 M C 0.912 177.044 176.300 -0.280 0.000 0.483 48 M CA 3.148 58.281 55.300 -0.279 0.000 1.283 48 M CB -1.034 31.167 32.600 -0.665 0.000 0.563 48 M HN 1.010 nan 8.290 nan 0.000 1.199 49 N N -1.776 116.583 118.700 -0.568 0.000 2.416 49 N HA 0.282 5.023 4.740 0.001 0.000 0.267 49 N C -1.371 173.806 175.510 -0.555 0.000 1.294 49 N CA -0.602 52.147 53.050 -0.502 0.000 0.891 49 N CB 0.091 38.384 38.487 -0.322 0.000 1.238 49 N HN 0.374 nan 8.380 nan 0.000 0.508 50 Y N -0.027 120.166 120.300 -0.178 0.000 2.300 50 Y HA 0.314 4.865 4.550 0.001 0.000 0.328 50 Y C 1.094 176.889 175.900 -0.175 0.000 1.270 50 Y CA -1.870 56.161 58.100 -0.116 0.000 1.352 50 Y CB 0.366 38.825 38.460 -0.002 0.000 1.286 50 Y HN 0.035 nan 8.280 nan 0.000 0.536 51 c N 4.384 123.085 118.600 0.168 0.000 2.596 51 c HA 0.316 4.886 4.570 0.001 0.000 0.414 51 c C 0.569 174.820 174.090 0.268 0.000 1.396 51 c CA -0.079 56.325 56.329 0.125 0.000 1.698 51 c CB -1.389 41.214 42.510 0.156 0.000 2.572 51 c HN 0.661 nan 8.230 nan 0.000 0.604 52 R N 1.831 122.420 120.500 0.149 0.000 2.756 52 R HA 0.454 4.795 4.340 0.001 0.000 0.273 52 R C -0.971 175.241 176.300 -0.146 0.000 1.030 52 R CA -0.761 55.434 56.100 0.158 0.000 0.887 52 R CB 0.731 31.262 30.300 0.384 0.000 1.274 52 R HN 0.764 nan 8.270 nan 0.000 0.461 53 N N 1.380 119.995 118.700 -0.141 0.000 2.751 53 N HA 0.182 4.922 4.740 0.001 0.000 0.234 53 N C -2.252 173.226 175.510 -0.053 0.000 1.403 53 N CA -1.084 51.938 53.050 -0.047 0.000 0.747 53 N CB 1.432 39.996 38.487 0.129 0.000 1.326 53 N HN 0.056 nan 8.380 nan 0.000 0.532 54 P HA 0.055 nan 4.420 nan 0.000 0.231 54 P C -0.663 176.575 177.300 -0.103 0.000 1.168 54 P CA 0.819 63.768 63.100 -0.252 0.000 0.779 54 P CB 0.149 31.438 31.700 -0.685 0.000 0.844 55 D N -0.628 119.767 120.400 -0.008 0.000 2.268 55 D HA 0.428 5.068 4.640 0.001 0.000 0.249 55 D C 0.394 176.739 176.300 0.074 0.000 1.008 55 D CA -1.056 52.967 54.000 0.039 0.000 0.939 55 D CB 0.394 41.182 40.800 -0.019 0.000 1.170 55 D HN -0.163 nan 8.370 nan 0.000 0.468 56 A N 0.936 123.793 122.820 0.061 0.000 2.233 56 A HA 0.031 4.352 4.320 0.001 0.000 0.230 56 A C 0.184 177.809 177.584 0.069 0.000 1.347 56 A CA -0.113 51.962 52.037 0.064 0.000 1.087 56 A CB -1.081 17.953 19.000 0.055 0.000 0.871 56 A HN 0.499 nan 8.150 nan 0.000 0.519 57 D N 0.843 121.292 120.400 0.082 0.000 2.346 57 D HA 0.131 4.772 4.640 0.001 0.000 0.236 57 D C 0.873 177.268 176.300 0.158 0.000 1.259 57 D CA 0.373 54.436 54.000 0.106 0.000 0.898 57 D CB 0.544 41.381 40.800 0.061 0.000 1.178 57 D HN 0.367 nan 8.370 nan 0.000 0.457 61 P HA 0.165 nan 4.420 nan 0.000 0.261 61 P C 0.040 177.504 177.300 0.274 0.000 1.183 61 P CA 0.112 63.273 63.100 0.102 0.000 0.761 61 P CB 0.210 31.877 31.700 -0.056 0.000 0.785 62 W N 3.889 125.268 121.300 0.132 0.000 2.804 62 W HA 0.676 5.337 4.660 0.002 0.000 0.352 62 W C -1.076 175.450 176.519 0.011 0.000 1.153 62 W CA -1.007 56.405 57.345 0.111 0.000 1.119 62 W CB 0.928 30.390 29.460 0.004 0.000 1.448 62 W HN 0.595 nan 8.180 nan 0.000 0.600 63 c N -0.137 118.471 118.600 0.013 0.000 3.311 63 c HA 0.731 5.301 4.570 0.001 0.000 0.325 63 c C -1.555 172.479 174.090 -0.093 0.000 1.352 63 c CA -0.925 55.067 56.329 -0.562 0.000 1.308 63 c CB 1.084 43.256 42.510 -0.563 0.000 1.619 63 c HN 0.598 nan 8.230 nan 0.000 0.469 64 F N 2.217 122.059 119.950 -0.179 0.000 2.408 64 F HA 0.562 5.090 4.527 0.001 0.000 0.344 64 F C 1.170 176.895 175.800 -0.126 0.000 1.112 64 F CA 0.285 58.273 58.000 -0.020 0.000 1.096 64 F CB 1.899 40.825 39.000 -0.123 0.000 1.129 64 F HN 0.753 nan 8.300 nan 0.000 0.486 65 T N 1.005 115.579 114.554 0.035 0.000 2.913 65 T HA 0.063 4.414 4.350 0.001 0.000 0.287 65 T C 1.113 175.893 174.700 0.133 0.000 1.008 65 T CA -0.469 61.640 62.100 0.014 0.000 1.067 65 T CB 1.457 70.306 68.868 -0.032 0.000 0.996 65 T HN 0.706 nan 8.240 nan 0.000 0.513 66 T N 0.250 114.873 114.554 0.115 0.000 3.148 66 T HA 0.016 4.367 4.350 0.001 0.000 0.253 66 T C 0.271 175.052 174.700 0.136 0.000 1.134 66 T CA -0.032 62.143 62.100 0.124 0.000 1.051 66 T CB -0.413 68.483 68.868 0.047 0.000 0.959 66 T HN 0.577 nan 8.240 nan 0.000 0.525 67 D N 1.322 121.819 120.400 0.162 0.000 2.359 67 D HA 0.306 4.947 4.640 0.001 0.000 0.230 67 D C -1.609 174.816 176.300 0.209 0.000 1.118 67 D CA -2.617 51.460 54.000 0.128 0.000 0.844 67 D CB 1.857 42.695 40.800 0.063 0.000 1.059 67 D HN 0.015 nan 8.370 nan 0.000 0.493 68 P HA -0.161 nan 4.420 nan 0.000 0.221 68 P C 1.161 178.500 177.300 0.066 0.000 1.145 68 P CA 0.865 63.974 63.100 0.014 0.000 0.795 68 P CB 0.172 31.855 31.700 -0.030 0.000 0.775 69 S N -1.393 114.358 115.700 0.085 0.000 2.425 69 S HA 0.019 4.490 4.470 0.001 0.000 0.225 69 S C 0.759 175.418 174.600 0.098 0.000 1.024 69 S CA 0.265 58.507 58.200 0.070 0.000 0.951 69 S CB -0.523 62.699 63.200 0.036 0.000 0.796 69 S HN -0.086 nan 8.310 nan 0.000 0.498 70 V N 3.141 123.134 119.914 0.131 0.000 2.304 70 V HA 0.453 4.573 4.120 0.001 0.000 0.278 70 V C 1.012 177.171 176.094 0.108 0.000 1.018 70 V CA -0.757 61.582 62.300 0.065 0.000 0.814 70 V CB 1.070 32.886 31.823 -0.011 0.000 1.021 70 V HN 0.411 nan 8.190 nan 0.000 0.440 71 R N 4.764 125.324 120.500 0.100 0.000 2.147 71 R HA -0.082 4.259 4.340 0.001 0.000 0.225 71 R C 0.646 176.822 176.300 -0.206 0.000 1.120 71 R CA 2.481 58.508 56.100 -0.121 0.000 0.891 71 R CB 0.140 30.643 30.300 0.337 0.000 0.822 71 R HN 0.767 nan 8.270 nan 0.000 0.433 72 W N -0.717 120.457 121.300 -0.209 0.000 3.039 72 W HA 0.518 5.179 4.660 0.001 0.000 0.354 72 W C -1.824 174.555 176.519 -0.234 0.000 1.206 72 W CA -0.631 56.528 57.345 -0.309 0.000 1.134 72 W CB 0.530 29.519 29.460 -0.785 0.000 1.493 72 W HN 0.433 nan 8.180 nan 0.000 0.591 73 E N 0.349 119.938 120.200 -1.018 0.000 2.381 73 E HA 0.165 4.515 4.350 0.001 0.000 0.281 73 E C -2.102 174.215 176.600 -0.472 0.000 1.151 73 E CA -0.663 54.970 56.400 -1.278 0.000 0.904 73 E CB 0.985 30.312 29.700 -0.622 0.000 1.234 73 E HN 0.271 nan 8.360 nan 0.000 0.427 74 Y N 0.117 120.221 120.300 -0.328 0.000 2.709 74 Y HA 0.138 4.689 4.550 0.001 0.000 0.348 74 Y C 0.602 176.510 175.900 0.014 0.000 1.267 74 Y CA 0.480 58.601 58.100 0.035 0.000 1.486 74 Y CB 0.595 39.059 38.460 0.007 0.000 1.356 74 Y HN 0.486 nan 8.280 nan 0.000 0.639 75 c N 2.142 120.906 118.600 0.273 0.000 2.498 75 c HA 0.269 4.840 4.570 0.001 0.000 0.316 75 c C 0.099 174.259 174.090 0.116 0.000 1.209 75 c CA -1.387 55.022 56.329 0.133 0.000 1.518 75 c CB 0.810 43.381 42.510 0.101 0.000 2.147 75 c HN 0.801 nan 8.230 nan 0.000 0.483 76 N N 2.683 121.418 118.700 0.059 0.000 2.663 76 N HA 0.516 5.256 4.740 0.001 0.000 0.250 76 N C -0.989 174.536 175.510 0.024 0.000 1.129 76 N CA -0.203 52.868 53.050 0.035 0.000 0.995 76 N CB 0.193 38.684 38.487 0.008 0.000 1.324 76 N HN 0.511 nan 8.380 nan 0.000 0.512 77 L N 0.072 121.328 121.223 0.056 0.000 2.354 77 L HA 0.565 4.905 4.340 0.001 0.000 0.269 77 L C 0.062 176.929 176.870 -0.005 0.000 1.005 77 L CA -1.167 53.703 54.840 0.051 0.000 0.819 77 L CB 1.422 43.474 42.059 -0.012 0.000 1.311 77 L HN 0.064 nan 8.230 nan 0.000 0.423 78 K N 2.138 122.507 120.400 -0.051 0.000 2.270 78 K HA 0.268 4.589 4.320 0.001 0.000 0.276 78 K C -0.418 176.023 176.600 -0.265 0.000 1.023 78 K CA -0.321 55.871 56.287 -0.157 0.000 0.955 78 K CB 1.080 33.537 32.500 -0.071 0.000 0.975 78 K HN 0.657 nan 8.250 nan 0.000 0.471 79 K N 1.184 121.304 120.400 -0.466 0.000 2.149 79 K HA 0.168 4.488 4.320 0.001 0.000 0.245 79 K C -0.345 176.219 176.600 -0.059 0.000 1.024 79 K CA -0.436 55.607 56.287 -0.407 0.000 0.899 79 K CB 0.729 33.011 32.500 -0.363 0.000 1.038 79 K HN 0.583 nan 8.250 nan 0.000 0.496 80 c N 0.000 118.649 118.600 0.082 0.000 2.653 80 c HA 0.000 4.571 4.570 0.001 0.000 0.325 80 c CA 0.000 56.422 56.329 0.154 0.000 1.963 80 c CB 0.000 42.685 42.510 0.292 0.000 2.134 80 c HN 0.000 nan 8.230 nan 0.000 0.568