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 1pk4_1_A DATA FIRST_RESID 0 DATA SEQUENCE DcYHGDGQSY RGTSSTTTTG KKcQSWSSMT PHRHQKXTPE NYPNAGLTMN DATA SEQUENCE YcRNPDADKX GPWcFTTDPS VRWEYcNLKK c 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.319 176.300 0.031 0.000 2.045 0 D CA 0.000 54.044 54.000 0.073 0.000 0.868 0 D CB 0.000 nan 40.800 nan 0.000 0.688 1 c N -0.937 117.678 118.600 0.025 0.000 3.323 1 c HA 1.012 5.507 4.570 -0.125 0.000 0.324 1 c C -1.175 172.871 174.090 -0.073 0.000 1.428 1 c CA -0.731 55.538 56.329 -0.100 0.000 1.368 1 c CB 0.709 43.091 42.510 -0.214 0.000 1.731 1 c HN 1.492 nan 8.230 nan 0.000 0.455 2 Y N -1.037 119.105 120.300 -0.264 0.000 2.524 2 Y HA 0.791 5.266 4.550 -0.126 0.000 0.344 2 Y C -0.206 175.525 175.900 -0.283 0.000 1.012 2 Y CA -0.964 57.014 58.100 -0.204 0.000 1.068 2 Y CB 0.843 39.181 38.460 -0.202 0.000 1.249 2 Y HN 0.766 nan 8.280 nan 0.000 0.468 3 H N 1.272 120.448 119.070 0.177 0.000 2.472 3 H HA 0.438 4.920 4.556 -0.124 0.000 0.335 3 H C 0.905 176.340 175.328 0.178 0.000 1.136 3 H CA 0.025 56.123 56.048 0.083 0.000 1.264 3 H CB 1.455 31.259 29.762 0.071 0.000 1.486 3 H HN 1.111 nan 8.280 nan 0.000 0.517 4 G N 2.784 111.721 108.800 0.229 0.000 2.665 4 G HA2 -0.423 3.461 3.960 -0.125 0.000 0.326 4 G HA3 -0.423 3.461 3.960 -0.125 0.000 0.326 4 G C 0.728 175.784 174.900 0.260 0.000 1.231 4 G CA 1.099 46.312 45.100 0.188 0.000 0.992 4 G HN 0.759 nan 8.290 nan 0.000 0.549 5 D N 1.345 121.875 120.400 0.217 0.000 2.349 5 D HA 0.394 4.958 4.640 -0.125 0.000 0.214 5 D C 1.750 178.117 176.300 0.112 0.000 1.063 5 D CA 1.051 55.159 54.000 0.180 0.000 0.847 5 D CB -0.413 40.452 40.800 0.109 0.000 0.933 5 D HN 2.102 nan 8.370 nan 0.000 0.513 6 G N 0.882 109.810 108.800 0.213 0.000 2.179 6 G HA2 -0.405 3.479 3.960 -0.125 0.000 0.257 6 G HA3 -0.405 3.479 3.960 -0.125 0.000 0.257 6 G C 0.867 175.821 174.900 0.090 0.000 1.010 6 G CA 0.556 45.730 45.100 0.124 0.000 0.736 6 G HN 0.446 nan 8.290 nan 0.000 0.513 7 Q N -0.058 119.796 119.800 0.090 0.000 2.364 7 Q HA 0.003 4.267 4.340 -0.125 0.000 0.207 7 Q C 2.588 178.630 176.000 0.070 0.000 0.970 7 Q CA 1.496 57.333 55.803 0.057 0.000 0.888 7 Q CB -0.032 28.736 28.738 0.051 0.000 0.951 7 Q HN 0.849 nan 8.270 nan 0.000 0.469 8 S N -1.218 114.552 115.700 0.117 0.000 2.556 8 S HA -0.013 4.381 4.470 -0.125 0.000 0.216 8 S C 0.255 174.933 174.600 0.131 0.000 0.970 8 S CA -0.575 57.688 58.200 0.105 0.000 0.912 8 S CB -0.167 63.100 63.200 0.113 0.000 0.790 8 S HN 0.316 nan 8.310 nan 0.000 0.504 9 Y N 3.505 123.835 120.300 0.050 0.000 2.650 9 Y HA 0.298 4.774 4.550 -0.123 0.000 0.331 9 Y C 0.842 176.747 175.900 0.008 0.000 1.165 9 Y CA -0.383 57.745 58.100 0.047 0.000 1.473 9 Y CB 0.353 38.835 38.460 0.037 0.000 1.224 9 Y HN 0.014 nan 8.280 nan 0.000 0.533 10 R N 4.773 124.901 120.500 -0.620 0.000 2.629 10 R HA 0.231 4.496 4.340 -0.125 0.000 0.386 10 R C 0.594 176.461 176.300 -0.721 0.000 1.071 10 R CA 0.257 56.046 56.100 -0.518 0.000 1.104 10 R CB 0.344 30.506 30.300 -0.229 0.000 1.370 10 R HN 0.896 nan 8.270 nan 0.000 0.574 11 G N -0.367 107.588 108.800 -1.409 0.000 2.631 11 G HA2 0.238 4.123 3.960 -0.125 0.000 0.271 11 G HA3 0.238 4.123 3.960 -0.125 0.000 0.271 11 G C 0.901 175.422 174.900 -0.631 0.000 1.302 11 G CA 0.546 45.121 45.100 -0.876 0.000 1.002 11 G HN 0.235 nan 8.290 nan 0.000 0.519 12 T N -0.994 113.310 114.554 -0.418 0.000 3.069 12 T HA 0.462 4.737 4.350 -0.125 0.000 0.252 12 T C 1.274 175.907 174.700 -0.112 0.000 1.053 12 T CA 0.311 62.053 62.100 -0.596 0.000 0.964 12 T CB -0.065 68.587 68.868 -0.360 0.000 1.005 12 T HN 0.428 nan 8.240 nan 0.000 0.532 13 S N 2.248 118.029 115.700 0.134 0.000 2.558 13 S HA 0.332 4.727 4.470 -0.125 0.000 0.288 13 S C 0.964 175.706 174.600 0.238 0.000 1.318 13 S CA 0.489 58.803 58.200 0.191 0.000 1.056 13 S CB 0.515 63.824 63.200 0.182 0.000 0.853 13 S HN 0.693 nan 8.310 nan 0.000 0.505 14 S N 0.391 116.200 115.700 0.182 0.000 3.022 14 S HA 0.247 4.642 4.470 -0.125 0.000 0.247 14 S C -0.245 174.411 174.600 0.093 0.000 0.845 14 S CA -0.573 57.730 58.200 0.171 0.000 1.104 14 S CB 0.368 63.693 63.200 0.210 0.000 1.228 14 S HN 0.671 nan 8.310 nan 0.000 0.532 15 T N 1.573 116.177 114.554 0.083 0.000 2.861 15 T HA 0.656 4.931 4.350 -0.125 0.000 0.287 15 T C 0.161 174.894 174.700 0.055 0.000 1.003 15 T CA 0.174 62.307 62.100 0.056 0.000 0.977 15 T CB 1.718 70.614 68.868 0.047 0.000 0.996 15 T HN 0.491 nan 8.240 nan 0.000 0.448 16 T N 1.792 116.372 114.554 0.043 0.000 2.754 16 T HA 0.227 4.502 4.350 -0.125 0.000 0.286 16 T C 1.570 176.296 174.700 0.043 0.000 0.997 16 T CA 0.050 62.179 62.100 0.048 0.000 0.982 16 T CB 0.048 68.927 68.868 0.018 0.000 1.027 16 T HN 0.593 nan 8.240 nan 0.000 0.529 17 T N 0.725 115.311 114.554 0.053 0.000 2.822 17 T HA -0.083 4.192 4.350 -0.125 0.000 0.270 17 T C 1.786 176.497 174.700 0.018 0.000 1.064 17 T CA 1.990 64.117 62.100 0.045 0.000 1.131 17 T CB -0.819 68.093 68.868 0.073 0.000 0.858 17 T HN 0.958 nan 8.240 nan 0.000 0.483 18 T N -2.060 112.497 114.554 0.004 0.000 3.145 18 T HA 0.462 4.736 4.350 -0.125 0.000 0.255 18 T C 1.525 176.225 174.700 -0.000 0.000 1.039 18 T CA 0.645 62.742 62.100 -0.006 0.000 0.928 18 T CB 0.259 69.112 68.868 -0.023 0.000 1.029 18 T HN 0.403 nan 8.240 nan 0.000 0.554 19 G N 1.602 110.407 108.800 0.009 0.000 2.159 19 G HA2 -0.254 3.630 3.960 -0.125 0.000 0.256 19 G HA3 -0.254 3.630 3.960 -0.125 0.000 0.256 19 G C 0.006 174.913 174.900 0.012 0.000 0.977 19 G CA 0.110 45.217 45.100 0.013 0.000 0.652 19 G HN 0.681 nan 8.290 nan 0.000 0.531 20 K N 0.295 120.700 120.400 0.009 0.000 2.258 20 K HA 0.378 4.623 4.320 -0.125 0.000 0.264 20 K C 0.604 177.214 176.600 0.016 0.000 1.007 20 K CA -0.028 56.266 56.287 0.010 0.000 0.941 20 K CB 0.756 33.259 32.500 0.006 0.000 0.966 20 K HN 0.308 nan 8.250 nan 0.000 0.480 21 K N 1.532 121.942 120.400 0.016 0.000 2.172 21 K HA 0.154 4.399 4.320 -0.125 0.000 0.276 21 K C -0.850 175.751 176.600 0.001 0.000 1.013 21 K CA -0.659 55.636 56.287 0.014 0.000 0.913 21 K CB 0.779 33.286 32.500 0.011 0.000 1.055 21 K HN 0.532 nan 8.250 nan 0.000 0.461 22 c N 3.498 122.089 118.600 -0.016 0.000 2.644 22 c HA 0.103 4.598 4.570 -0.125 0.000 0.417 22 c C 0.441 174.465 174.090 -0.109 0.000 1.304 22 c CA -0.462 55.822 56.329 -0.076 0.000 2.035 22 c CB 0.360 42.798 42.510 -0.120 0.000 2.673 22 c HN 0.837 nan 8.230 nan 0.000 0.602 23 Q N 1.904 121.630 119.800 -0.125 0.000 2.340 23 Q HA 0.190 4.455 4.340 -0.125 0.000 0.249 23 Q C -0.172 175.668 176.000 -0.268 0.000 0.957 23 Q CA -0.028 55.708 55.803 -0.112 0.000 0.882 23 Q CB 0.705 29.451 28.738 0.014 0.000 1.235 23 Q HN 0.845 nan 8.270 nan 0.000 0.439 24 S N 2.788 118.384 115.700 -0.172 0.000 2.549 24 S HA -0.010 4.385 4.470 -0.125 0.000 0.279 24 S C 0.182 174.745 174.600 -0.061 0.000 1.321 24 S CA -0.403 57.703 58.200 -0.157 0.000 1.054 24 S CB 0.234 63.405 63.200 -0.047 0.000 0.899 24 S HN 0.716 nan 8.310 nan 0.000 0.497 25 W N 1.744 123.080 121.300 0.061 0.000 2.374 25 W HA -0.124 4.466 4.660 -0.118 0.000 0.288 25 W C 2.572 179.219 176.519 0.215 0.000 1.218 25 W CA 0.921 58.360 57.345 0.157 0.000 1.245 25 W CB -0.393 29.098 29.460 0.052 0.000 1.126 25 W HN 0.797 nan 8.180 nan 0.000 0.545 26 S N -1.319 114.554 115.700 0.288 0.000 2.527 26 S HA 0.060 4.454 4.470 -0.125 0.000 0.222 26 S C 0.971 175.615 174.600 0.075 0.000 0.985 26 S CA 0.185 58.477 58.200 0.153 0.000 0.921 26 S CB -0.238 63.021 63.200 0.097 0.000 0.772 26 S HN 0.005 nan 8.310 nan 0.000 0.529 27 S N 0.690 116.438 115.700 0.079 0.000 2.586 27 S HA 0.497 4.892 4.470 -0.125 0.000 0.274 27 S C 0.639 175.236 174.600 -0.005 0.000 1.281 27 S CA -0.751 57.462 58.200 0.021 0.000 1.035 27 S CB 0.545 63.751 63.200 0.010 0.000 0.962 27 S HN 0.318 nan 8.310 nan 0.000 0.512 28 M N 2.922 122.485 119.600 -0.061 0.000 2.475 28 M HA 0.205 4.610 4.480 -0.125 0.000 0.261 28 M C 0.417 176.678 176.300 -0.065 0.000 1.177 28 M CA 0.126 55.366 55.300 -0.100 0.000 0.979 28 M CB -0.583 31.945 32.600 -0.121 0.000 1.482 28 M HN 0.623 nan 8.290 nan 0.000 0.484 29 T N 1.305 115.828 114.554 -0.052 0.000 2.916 29 T HA 0.485 4.760 4.350 -0.125 0.000 0.298 29 T C -2.167 172.470 174.700 -0.105 0.000 1.031 29 T CA -1.204 60.844 62.100 -0.087 0.000 0.993 29 T CB 2.241 71.067 68.868 -0.070 0.000 1.045 29 T HN -0.066 nan 8.240 nan 0.000 0.454 30 P HA 0.160 nan 4.420 nan 0.000 0.245 30 P C -0.453 176.554 177.300 -0.489 0.000 1.206 30 P CA 0.370 63.254 63.100 -0.360 0.000 0.781 30 P CB -0.027 31.349 31.700 -0.540 0.000 0.994 31 H N -0.345 118.718 119.070 -0.011 0.000 2.489 31 H HA 0.405 4.887 4.556 -0.122 0.000 0.343 31 H C 0.513 175.794 175.328 -0.078 0.000 1.086 31 H CA -0.791 55.236 56.048 -0.035 0.000 1.198 31 H CB 1.363 31.108 29.762 -0.027 0.000 1.490 31 H HN -0.115 nan 8.280 nan 0.000 0.504 32 R N 3.135 123.647 120.500 0.020 0.000 2.500 32 R HA 0.385 4.650 4.340 -0.125 0.000 0.275 32 R C -0.126 176.117 176.300 -0.095 0.000 1.051 32 R CA -0.717 55.338 56.100 -0.075 0.000 1.088 32 R CB 0.821 31.084 30.300 -0.061 0.000 1.063 32 R HN 0.835 nan 8.270 nan 0.000 0.511 33 H N -0.898 118.057 119.070 -0.191 0.000 2.917 33 H HA 0.106 4.589 4.556 -0.122 0.000 0.299 33 H C -1.030 174.297 175.328 -0.001 0.000 1.418 33 H CA -0.936 55.001 56.048 -0.185 0.000 1.138 33 H CB 1.335 30.704 29.762 -0.654 0.000 1.830 33 H HN 0.616 nan 8.280 nan 0.000 0.514 34 Q N 0.348 120.304 119.800 0.261 0.000 2.172 34 Q HA 0.232 4.496 4.340 -0.125 0.000 0.217 34 Q C -0.445 175.838 176.000 0.472 0.000 0.832 34 Q CA -0.186 55.773 55.803 0.259 0.000 1.010 34 Q CB 0.892 29.758 28.738 0.212 0.000 1.133 34 Q HN 0.259 nan 8.270 nan 0.000 0.489 38 P HA 0.007 nan 4.420 nan 0.000 0.218 38 P C 1.557 178.897 177.300 0.066 0.000 1.146 38 P CA 2.073 65.211 63.100 0.063 0.000 0.813 38 P CB -0.249 31.474 31.700 0.039 0.000 0.778 39 E N 0.311 120.553 120.200 0.070 0.000 2.107 39 E HA -0.164 4.111 4.350 -0.125 0.000 0.191 39 E C 1.861 178.473 176.600 0.019 0.000 0.982 39 E CA 1.174 57.596 56.400 0.036 0.000 0.809 39 E CB -1.435 28.282 29.700 0.028 0.000 0.756 39 E HN 0.290 nan 8.360 nan 0.000 0.459 40 N N -1.001 117.731 118.700 0.054 0.000 2.376 40 N HA 0.013 4.678 4.740 -0.125 0.000 0.177 40 N C -0.419 174.913 175.510 -0.295 0.000 1.024 40 N CA 0.651 53.666 53.050 -0.060 0.000 0.893 40 N CB 0.237 38.752 38.487 0.046 0.000 0.980 40 N HN 0.472 nan 8.380 nan 0.000 0.439 41 Y N 0.157 120.447 120.300 -0.017 0.000 2.658 41 Y HA 0.334 4.811 4.550 -0.121 0.000 0.362 41 Y C -1.712 174.150 175.900 -0.064 0.000 1.017 41 Y CA -1.942 56.129 58.100 -0.047 0.000 1.134 41 Y CB 1.502 39.911 38.460 -0.085 0.000 1.144 41 Y HN -0.026 nan 8.280 nan 0.000 0.655 42 P HA -0.112 nan 4.420 nan 0.000 0.221 42 P C 0.536 177.838 177.300 0.004 0.000 1.145 42 P CA 1.446 64.552 63.100 0.009 0.000 0.795 42 P CB 0.511 32.204 31.700 -0.012 0.000 0.775 43 N N -0.930 117.777 118.700 0.011 0.000 2.230 43 N HA 0.139 4.804 4.740 -0.125 0.000 0.202 43 N C 1.236 176.739 175.510 -0.012 0.000 1.119 43 N CA 0.235 53.285 53.050 0.000 0.000 0.851 43 N CB -0.004 38.486 38.487 0.006 0.000 0.990 43 N HN 0.081 nan 8.380 nan 0.000 0.497 44 A N 0.330 123.133 122.820 -0.027 0.000 2.208 44 A HA 0.355 4.599 4.320 -0.125 0.000 0.209 44 A C 1.458 178.946 177.584 -0.160 0.000 1.161 44 A CA 0.560 52.535 52.037 -0.104 0.000 0.782 44 A CB -0.389 18.496 19.000 -0.192 0.000 0.816 44 A HN 0.231 nan 8.150 nan 0.000 0.477 45 G N -0.687 108.042 108.800 -0.118 0.000 2.246 45 G HA2 -0.176 3.709 3.960 -0.125 0.000 0.273 45 G HA3 -0.176 3.709 3.960 -0.125 0.000 0.273 45 G C -0.154 174.650 174.900 -0.161 0.000 1.055 45 G CA 0.100 45.141 45.100 -0.098 0.000 0.851 45 G HN 0.334 nan 8.290 nan 0.000 0.500 46 L N 2.067 123.134 121.223 -0.259 0.000 2.505 46 L HA 0.403 4.668 4.340 -0.125 0.000 0.275 46 L C 1.386 178.205 176.870 -0.085 0.000 1.264 46 L CA 0.924 55.513 54.840 -0.420 0.000 1.148 46 L CB -0.857 40.877 42.059 -0.541 0.000 1.377 46 L HN 0.582 nan 8.230 nan 0.000 0.442 47 T N -0.220 114.361 114.554 0.046 0.000 2.908 47 T HA 0.695 4.970 4.350 -0.125 0.000 0.290 47 T C 0.964 175.637 174.700 -0.045 0.000 1.034 47 T CA -0.701 61.438 62.100 0.065 0.000 1.010 47 T CB 1.847 70.762 68.868 0.078 0.000 1.068 47 T HN 0.269 nan 8.240 nan 0.000 0.481 48 M N 1.702 121.210 119.600 -0.154 0.000 7.319 48 M HA -0.252 4.153 4.480 -0.125 0.000 0.337 48 M C 0.680 176.835 176.300 -0.242 0.000 0.480 48 M CA 2.140 57.240 55.300 -0.334 0.000 1.311 48 M CB -2.135 29.969 32.600 -0.827 0.000 0.421 48 M HN 1.068 nan 8.290 nan 0.000 0.957 49 N N 0.217 118.669 118.700 -0.413 0.000 2.351 49 N HA 0.209 4.873 4.740 -0.125 0.000 0.254 49 N C -0.992 174.482 175.510 -0.060 0.000 1.241 49 N CA -0.189 52.697 53.050 -0.273 0.000 0.883 49 N CB -0.118 38.247 38.487 -0.203 0.000 1.202 49 N HN 0.455 nan 8.380 nan 0.000 0.512 50 Y N 0.824 121.238 120.300 0.189 0.000 2.480 50 Y HA 0.159 4.632 4.550 -0.129 0.000 0.338 50 Y C 1.340 177.435 175.900 0.325 0.000 1.220 50 Y CA -1.662 56.567 58.100 0.215 0.000 1.430 50 Y CB 0.258 38.822 38.460 0.173 0.000 1.311 50 Y HN 0.052 nan 8.280 nan 0.000 0.575 51 c N 5.802 124.656 118.600 0.423 0.000 2.634 51 c HA 0.303 4.798 4.570 -0.125 0.000 0.418 51 c C 0.745 175.020 174.090 0.309 0.000 1.373 51 c CA -0.396 56.116 56.329 0.305 0.000 1.756 51 c CB -1.192 41.440 42.510 0.205 0.000 2.589 51 c HN 0.656 nan 8.230 nan 0.000 0.602 52 R N 1.956 122.528 120.500 0.121 0.000 2.870 52 R HA 0.431 4.696 4.340 -0.125 0.000 0.262 52 R C -0.865 175.196 176.300 -0.398 0.000 1.112 52 R CA -0.686 55.330 56.100 -0.139 0.000 0.976 52 R CB 1.114 31.178 30.300 -0.395 0.000 1.261 52 R HN 0.788 nan 8.270 nan 0.000 0.453 53 N N 1.342 119.842 118.700 -0.333 0.000 2.726 53 N HA 0.202 4.867 4.740 -0.125 0.000 0.253 53 N C -2.017 173.390 175.510 -0.172 0.000 1.530 53 N CA -1.370 51.562 53.050 -0.196 0.000 0.772 53 N CB 1.055 39.540 38.487 -0.004 0.000 1.220 53 N HN 0.093 nan 8.380 nan 0.000 0.508 54 P HA -0.075 nan 4.420 nan 0.000 0.219 54 P C 0.414 177.645 177.300 -0.116 0.000 1.150 54 P CA 1.246 64.115 63.100 -0.386 0.000 0.814 54 P CB 0.117 31.254 31.700 -0.937 0.000 0.787 55 D N -1.044 119.362 120.400 0.009 0.000 2.358 55 D HA 0.246 4.811 4.640 -0.125 0.000 0.224 55 D C 0.464 176.830 176.300 0.109 0.000 1.123 55 D CA -0.387 53.684 54.000 0.119 0.000 0.833 55 D CB -0.828 40.029 40.800 0.095 0.000 0.946 55 D HN 0.089 nan 8.370 nan 0.000 0.505 56 A N 0.380 123.263 122.820 0.104 0.000 2.640 56 A HA -0.259 3.986 4.320 -0.125 0.000 0.300 56 A C 0.103 177.735 177.584 0.081 0.000 1.499 56 A CA 1.052 53.141 52.037 0.087 0.000 0.759 56 A CB -2.478 16.566 19.000 0.074 0.000 1.048 56 A HN 0.500 nan 8.150 nan 0.000 0.450 57 D N -0.287 120.181 120.400 0.113 0.000 2.425 57 D HA 0.534 5.099 4.640 -0.125 0.000 0.274 57 D C 1.075 177.437 176.300 0.103 0.000 1.242 57 D CA 0.194 54.246 54.000 0.086 0.000 1.060 57 D CB 0.391 41.208 40.800 0.028 0.000 1.112 57 D HN 0.729 nan 8.370 nan 0.000 0.561 61 P HA 0.311 nan 4.420 nan 0.000 0.268 61 P C -0.283 177.167 177.300 0.249 0.000 1.205 61 P CA 0.033 63.097 63.100 -0.060 0.000 0.771 61 P CB 0.419 31.969 31.700 -0.249 0.000 0.858 62 W N 1.345 122.702 121.300 0.095 0.000 3.018 62 W HA 0.612 5.190 4.660 -0.136 0.000 0.352 62 W C -1.697 174.873 176.519 0.084 0.000 1.230 62 W CA -1.017 56.375 57.345 0.077 0.000 1.162 62 W CB 0.673 30.108 29.460 -0.041 0.000 1.483 62 W HN 0.669 nan 8.180 nan 0.000 0.584 63 c N -0.916 117.792 118.600 0.181 0.000 3.285 63 c HA 0.713 5.207 4.570 -0.125 0.000 0.325 63 c C -0.743 173.265 174.090 -0.138 0.000 1.304 63 c CA -0.925 55.204 56.329 -0.333 0.000 1.319 63 c CB 0.791 43.090 42.510 -0.352 0.000 1.640 63 c HN 0.529 nan 8.230 nan 0.000 0.477 64 F N 1.484 121.292 119.950 -0.237 0.000 2.459 64 F HA 0.511 4.960 4.527 -0.130 0.000 0.346 64 F C 1.366 177.121 175.800 -0.074 0.000 1.128 64 F CA 0.694 58.656 58.000 -0.062 0.000 1.268 64 F CB 1.016 39.914 39.000 -0.168 0.000 1.161 64 F HN 0.731 nan 8.300 nan 0.000 0.583 65 T N 0.369 115.039 114.554 0.193 0.000 2.943 65 T HA 0.223 4.498 4.350 -0.125 0.000 0.284 65 T C 0.979 175.809 174.700 0.218 0.000 1.015 65 T CA -0.382 61.800 62.100 0.137 0.000 1.042 65 T CB 1.209 70.127 68.868 0.082 0.000 1.055 65 T HN 0.741 nan 8.240 nan 0.000 0.500 66 T N -1.060 113.556 114.554 0.103 0.000 3.194 66 T HA 0.074 4.349 4.350 -0.125 0.000 0.251 66 T C 0.351 175.086 174.700 0.059 0.000 1.132 66 T CA -0.319 61.819 62.100 0.063 0.000 1.028 66 T CB -0.100 68.776 68.868 0.014 0.000 0.976 66 T HN 0.448 nan 8.240 nan 0.000 0.535 67 D N 2.230 122.699 120.400 0.115 0.000 2.249 67 D HA 0.224 4.788 4.640 -0.125 0.000 0.246 67 D C -1.664 174.721 176.300 0.142 0.000 1.114 67 D CA -2.607 51.445 54.000 0.086 0.000 0.854 67 D CB 2.158 42.996 40.800 0.064 0.000 1.132 67 D HN -0.041 nan 8.370 nan 0.000 0.461 68 P HA -0.069 nan 4.420 nan 0.000 0.219 68 P C 1.038 178.434 177.300 0.160 0.000 1.146 68 P CA 0.711 63.821 63.100 0.017 0.000 0.808 68 P CB 0.335 32.016 31.700 -0.032 0.000 0.779 69 S N -1.272 114.499 115.700 0.118 0.000 2.527 69 S HA 0.075 4.470 4.470 -0.125 0.000 0.222 69 S C 0.755 175.399 174.600 0.073 0.000 0.985 69 S CA 0.293 58.546 58.200 0.088 0.000 0.921 69 S CB -0.083 63.139 63.200 0.037 0.000 0.772 69 S HN -0.077 nan 8.310 nan 0.000 0.529 70 V N 1.849 121.820 119.914 0.095 0.000 2.419 70 V HA 0.338 4.383 4.120 -0.125 0.000 0.287 70 V C 0.843 176.850 176.094 -0.144 0.000 1.017 70 V CA -0.808 61.468 62.300 -0.041 0.000 0.844 70 V CB 1.573 33.357 31.823 -0.065 0.000 1.011 70 V HN 0.164 nan 8.190 nan 0.000 0.429 71 R N 4.566 124.914 120.500 -0.253 0.000 2.080 71 R HA -0.044 4.221 4.340 -0.125 0.000 0.236 71 R C 0.321 176.540 176.300 -0.136 0.000 1.137 71 R CA 1.973 57.776 56.100 -0.496 0.000 0.943 71 R CB 0.294 30.555 30.300 -0.065 0.000 0.846 71 R HN 0.761 nan 8.270 nan 0.000 0.431 72 W N -0.951 120.229 121.300 -0.201 0.000 3.146 72 W HA 0.527 5.186 4.660 -0.003 0.000 0.319 72 W C -1.963 174.417 176.519 -0.232 0.000 1.258 72 W CA -0.814 56.404 57.345 -0.211 0.000 1.189 72 W CB 0.822 30.047 29.460 -0.391 0.000 1.412 72 W HN -0.039 nan 8.180 nan 0.000 0.567 73 E N 0.460 120.522 120.200 -0.230 0.000 2.449 73 E HA 0.338 4.613 4.350 -0.125 0.000 0.278 73 E C -1.568 175.006 176.600 -0.042 0.000 0.992 73 E CA -0.985 55.134 56.400 -0.468 0.000 0.807 73 E CB 2.626 32.181 29.700 -0.242 0.000 1.350 73 E HN 0.293 nan 8.360 nan 0.000 0.462 74 Y N 0.059 120.422 120.300 0.105 0.000 2.357 74 Y HA 0.116 4.589 4.550 -0.127 0.000 0.340 74 Y C 0.601 176.575 175.900 0.124 0.000 1.260 74 Y CA -0.335 57.896 58.100 0.218 0.000 1.425 74 Y CB 0.509 39.061 38.460 0.153 0.000 1.326 74 Y HN 0.386 nan 8.280 nan 0.000 0.580 75 c N 2.011 120.784 118.600 0.289 0.000 2.443 75 c HA 0.088 4.582 4.570 -0.125 0.000 0.369 75 c C 0.934 175.090 174.090 0.110 0.000 1.241 75 c CA -1.061 55.354 56.329 0.144 0.000 2.413 75 c CB 0.090 42.654 42.510 0.089 0.000 2.451 75 c HN 0.846 nan 8.230 nan 0.000 0.595 76 N N 2.379 121.124 118.700 0.075 0.000 2.671 76 N HA 0.322 4.986 4.740 -0.125 0.000 0.274 76 N C -1.262 174.273 175.510 0.043 0.000 1.188 76 N CA 0.068 53.152 53.050 0.057 0.000 1.065 76 N CB -0.029 38.486 38.487 0.046 0.000 1.415 76 N HN 0.533 nan 8.380 nan 0.000 0.511 77 L N 1.326 122.582 121.223 0.056 0.000 2.472 77 L HA 0.407 4.671 4.340 -0.125 0.000 0.260 77 L C -0.192 176.732 176.870 0.091 0.000 0.963 77 L CA -0.726 54.145 54.840 0.052 0.000 0.829 77 L CB 1.940 44.004 42.059 0.008 0.000 1.348 77 L HN 0.297 nan 8.230 nan 0.000 0.408 78 K N 1.122 121.515 120.400 -0.012 0.000 2.098 78 K HA 0.780 5.025 4.320 -0.125 0.000 0.258 78 K C -0.136 176.234 176.600 -0.382 0.000 0.973 78 K CA -0.178 56.038 56.287 -0.118 0.000 0.898 78 K CB 1.078 nan 32.500 nan 0.000 1.057 78 K HN 0.583 nan 8.250 nan 0.000 0.447 79 K N 1.447 121.514 120.400 -0.555 0.000 2.262 79 K HA 0.438 4.683 4.320 -0.125 0.000 0.288 79 K C 0.507 176.803 176.600 -0.508 0.000 1.090 79 K CA -0.173 55.569 56.287 -0.907 0.000 0.918 79 K CB -1.181 30.940 32.500 -0.633 0.000 1.139 79 K HN 0.817 nan 8.250 nan 0.000 0.462 80 c N 0.000 118.297 118.600 -0.506 0.000 0.000 80 c HA 0.000 4.495 4.570 -0.125 0.000 0.000 80 c CA 0.000 56.127 56.329 -0.336 0.000 0.000 80 c CB 0.000 42.171 42.510 -0.564 0.000 0.000 80 c HN 0.000 nan 8.230 nan 0.000 0.000