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 1voy_1_1 DATA FIRST_RESID 1 DATA SEQUENCE MQKDLHPKAV PCKIIYQGQV VMETMSTRPE IHVDVWSGVH PFWTGEERFL DATA SEQUENCE DTEGRVDKFN KRFGDSYRRG SKK 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.308 176.300 0.013 0.000 0.000 1 M CA 0.000 55.311 55.300 0.018 0.000 0.000 1 M CB 0.000 32.608 32.600 0.013 0.000 0.000 2 Q N 0.487 120.297 119.800 0.016 0.000 2.451 2 Q HA -0.222 4.118 4.340 0.000 0.000 0.305 2 Q C 0.743 176.746 176.000 0.005 0.000 1.345 2 Q CA 1.702 57.509 55.803 0.007 0.000 0.854 2 Q CB -0.614 28.119 28.738 -0.008 0.000 1.162 2 Q HN 0.716 nan 8.270 nan 0.000 0.440 3 K N -1.009 119.395 120.400 0.007 0.000 2.642 3 K HA 0.103 4.423 4.320 0.000 0.000 0.214 3 K C -0.252 176.326 176.600 -0.036 0.000 1.451 3 K CA 0.055 56.341 56.287 -0.001 0.000 0.917 3 K CB 0.728 33.239 32.500 0.018 0.000 1.779 3 K HN 0.199 nan 8.250 nan 0.000 0.447 4 D N 2.516 122.904 120.400 -0.021 0.000 2.361 4 D HA 0.066 4.706 4.640 0.000 0.000 0.239 4 D C 0.203 176.473 176.300 -0.049 0.000 1.200 4 D CA -0.029 53.936 54.000 -0.058 0.000 0.915 4 D CB 0.735 41.544 40.800 0.015 0.000 1.170 4 D HN 0.084 nan 8.370 nan 0.000 0.444 5 L N 1.804 122.980 121.223 -0.078 0.000 2.416 5 L HA -0.023 4.317 4.340 0.000 0.000 0.272 5 L C 1.624 178.527 176.870 0.056 0.000 1.161 5 L CA 0.265 55.098 54.840 -0.011 0.000 0.845 5 L CB 0.148 42.190 42.059 -0.029 0.000 1.119 5 L HN 0.542 nan 8.230 nan 0.000 0.464 6 H N 4.139 123.205 119.070 -0.007 0.000 2.390 6 H HA -0.104 4.452 4.556 0.000 0.000 0.298 6 H C -0.823 174.514 175.328 0.016 0.000 1.106 6 H CA 1.882 57.933 56.048 0.005 0.000 1.297 6 H CB -0.403 29.363 29.762 0.006 0.000 1.375 6 H HN 0.552 nan 8.280 nan 0.000 0.509 7 P HA -0.097 nan 4.420 nan 0.000 0.207 7 P C 1.081 178.348 177.300 -0.054 0.000 0.993 7 P CA 1.472 64.553 63.100 -0.032 0.000 0.885 7 P CB 0.223 31.941 31.700 0.031 0.000 0.600 8 K N -1.966 118.433 120.400 -0.001 0.000 2.511 8 K HA 0.487 4.807 4.320 0.000 0.000 0.206 8 K C 0.139 176.758 176.600 0.032 0.000 1.333 8 K CA 0.732 57.024 56.287 0.008 0.000 0.957 8 K CB 0.405 32.920 32.500 0.025 0.000 1.172 8 K HN 0.335 nan 8.250 nan 0.000 0.547 9 A N -1.155 121.694 122.820 0.049 0.000 6.643 9 A HA -0.160 4.160 4.320 0.000 0.000 0.230 9 A C 0.596 178.239 177.584 0.098 0.000 2.273 9 A CA 0.624 52.708 52.037 0.078 0.000 0.690 9 A CB -1.485 17.562 19.000 0.078 0.000 0.908 9 A HN 0.300 nan 8.150 nan 0.000 0.366 10 V N -1.047 118.948 119.914 0.135 0.000 3.159 10 V HA 0.176 4.296 4.120 0.000 0.000 0.234 10 V C -1.157 174.985 176.094 0.081 0.000 1.313 10 V CA 0.788 63.148 62.300 0.099 0.000 1.271 10 V CB -1.597 30.281 31.823 0.091 0.000 1.053 10 V HN 0.943 nan 8.190 nan 0.000 0.476 11 P HA -0.023 nan 4.420 nan 0.000 0.275 11 P C 0.188 177.540 177.300 0.085 0.000 1.239 11 P CA 0.722 63.859 63.100 0.063 0.000 0.820 11 P CB -0.020 31.716 31.700 0.060 0.000 0.909 12 C N -2.049 117.319 119.300 0.114 0.000 4.633 12 C HA -0.067 4.393 4.460 0.000 0.000 0.293 12 C C 0.420 175.509 174.990 0.166 0.000 1.226 12 C CA 0.483 59.587 59.018 0.143 0.000 2.186 12 C CB -2.575 25.223 27.740 0.097 0.000 1.230 12 C HN 0.695 nan 8.230 nan 0.000 0.751 13 K N -1.062 119.445 120.400 0.177 0.000 2.398 13 K HA 0.580 4.900 4.320 0.000 0.000 0.264 13 K C -0.390 176.193 176.600 -0.028 0.000 0.766 13 K CA -0.398 55.931 56.287 0.069 0.000 0.607 13 K CB 0.030 32.539 32.500 0.016 0.000 1.312 13 K HN 0.410 nan 8.250 nan 0.000 0.334 14 I N 1.369 121.853 120.570 -0.142 0.000 8.311 14 I HA -0.261 3.909 4.170 0.000 0.000 0.126 14 I C 0.161 176.064 176.117 -0.356 0.000 1.853 14 I CA 0.683 61.882 61.300 -0.169 0.000 2.041 14 I CB -1.636 36.336 38.000 -0.047 0.000 3.804 14 I HN 0.653 nan 8.210 nan 0.000 0.170 15 I N 2.544 122.898 120.570 -0.360 0.000 3.600 15 I HA 0.705 4.875 4.170 0.000 0.000 0.302 15 I C -0.237 175.825 176.117 -0.092 0.000 1.175 15 I CA -0.709 60.339 61.300 -0.421 0.000 1.059 15 I CB 2.156 39.742 38.000 -0.689 0.000 1.359 15 I HN 0.382 nan 8.210 nan 0.000 0.468 16 Y N 0.196 120.374 120.300 -0.203 0.000 2.888 16 Y HA 0.324 4.874 4.550 0.000 0.000 0.125 16 Y C 0.372 176.218 175.900 -0.091 0.000 0.880 16 Y CA 0.911 58.944 58.100 -0.112 0.000 1.860 16 Y CB 0.100 38.522 38.460 -0.064 0.000 1.224 16 Y HN 0.738 nan 8.280 nan 0.000 0.288 17 Q N 0.886 120.560 119.800 -0.210 0.000 2.461 17 Q HA -0.121 4.219 4.340 0.000 0.000 0.298 17 Q C -0.393 175.328 176.000 -0.466 0.000 1.399 17 Q CA 0.269 55.916 55.803 -0.260 0.000 0.778 17 Q CB -1.484 27.162 28.738 -0.154 0.000 1.130 17 Q HN 0.789 nan 8.270 nan 0.000 0.407 18 G N 0.120 108.412 108.800 -0.847 0.000 2.532 18 G HA2 0.465 4.425 3.960 0.000 0.000 0.291 18 G HA3 0.465 4.425 3.960 0.000 0.000 0.291 18 G C -0.334 174.444 174.900 -0.203 0.000 1.349 18 G CA -0.154 44.599 45.100 -0.578 0.000 1.038 18 G HN 0.287 nan 8.290 nan 0.000 0.518 19 Q N -2.528 117.209 119.800 -0.106 0.000 2.934 19 Q HA 0.688 5.028 4.340 0.000 0.000 0.219 19 Q C -0.993 175.046 176.000 0.065 0.000 1.024 19 Q CA -0.410 55.376 55.803 -0.028 0.000 0.928 19 Q CB 2.002 30.708 28.738 -0.053 0.000 1.594 19 Q HN 0.308 nan 8.270 nan 0.000 0.485 20 V N 0.976 120.941 119.914 0.085 0.000 2.555 20 V HA 0.249 4.369 4.120 0.000 0.000 0.283 20 V C -1.202 174.938 176.094 0.076 0.000 1.020 20 V CA -0.906 61.467 62.300 0.122 0.000 0.883 20 V CB 1.567 33.532 31.823 0.237 0.000 1.030 20 V HN 0.631 nan 8.190 nan 0.000 0.448 21 V N 5.606 125.549 119.914 0.048 0.000 5.791 21 V HA -0.231 3.889 4.120 0.000 0.000 0.241 21 V C -0.291 175.816 176.094 0.021 0.000 0.700 21 V CA 1.282 63.601 62.300 0.031 0.000 0.848 21 V CB -1.437 30.405 31.823 0.032 0.000 0.947 21 V HN 1.015 nan 8.190 nan 0.000 0.423 22 M N 2.599 122.203 119.600 0.007 0.000 2.399 22 M HA 0.260 4.740 4.480 0.000 0.000 0.235 22 M C -0.633 175.659 176.300 -0.014 0.000 0.924 22 M CA 0.103 55.400 55.300 -0.004 0.000 0.801 22 M CB 1.515 34.110 32.600 -0.009 0.000 2.180 22 M HN 0.442 nan 8.290 nan 0.000 0.500 23 E N 2.886 123.077 120.200 -0.015 0.000 4.090 23 E HA 0.276 4.626 4.350 0.000 0.000 0.235 23 E C -1.285 175.304 176.600 -0.019 0.000 1.187 23 E CA 0.094 56.482 56.400 -0.020 0.000 1.308 23 E CB 0.872 30.562 29.700 -0.017 0.000 1.222 23 E HN 0.827 nan 8.360 nan 0.000 0.414 24 T N 0.854 115.396 114.554 -0.020 0.000 1.803 24 T HA -0.198 4.152 4.350 0.000 0.000 0.613 24 T C 0.066 174.758 174.700 -0.014 0.000 0.923 24 T CA 1.474 63.563 62.100 -0.018 0.000 3.257 24 T CB -0.690 68.167 68.868 -0.019 0.000 1.901 24 T HN 0.630 nan 8.240 nan 0.000 0.423 25 M N 2.078 121.670 119.600 -0.012 0.000 1.425 25 M HA 0.177 4.657 4.480 0.000 0.000 0.168 25 M C 1.682 177.978 176.300 -0.008 0.000 1.303 25 M CA 1.355 56.650 55.300 -0.009 0.000 0.640 25 M CB -0.558 32.037 32.600 -0.007 0.000 1.660 25 M HN 0.513 nan 8.290 nan 0.000 0.639 26 S N -0.415 115.281 115.700 -0.007 0.000 2.527 26 S HA 0.345 4.815 4.470 0.000 0.000 0.225 26 S C 0.703 175.299 174.600 -0.007 0.000 1.046 26 S CA 0.713 58.909 58.200 -0.005 0.000 0.929 26 S CB -0.371 62.828 63.200 -0.003 0.000 0.851 26 S HN 0.792 nan 8.310 nan 0.000 0.565 27 T N 0.589 115.138 114.554 -0.007 0.000 2.840 27 T HA 0.666 5.016 4.350 0.000 0.000 0.287 27 T C -0.789 173.902 174.700 -0.015 0.000 0.991 27 T CA -0.767 61.328 62.100 -0.009 0.000 0.964 27 T CB 1.564 70.429 68.868 -0.005 0.000 0.954 27 T HN 0.086 nan 8.240 nan 0.000 0.438 28 R N 4.161 124.650 120.500 -0.019 0.000 2.494 28 R HA 0.196 4.536 4.340 0.000 0.000 0.291 28 R C -1.756 174.522 176.300 -0.037 0.000 0.953 28 R CA -0.985 55.098 56.100 -0.028 0.000 1.098 28 R CB -0.139 30.145 30.300 -0.027 0.000 0.911 28 R HN 0.572 nan 8.270 nan 0.000 0.407 29 P HA 0.079 nan 4.420 nan 0.000 0.276 29 P C -0.438 176.795 177.300 -0.112 0.000 1.261 29 P CA -0.428 62.630 63.100 -0.071 0.000 0.800 29 P CB 0.952 32.611 31.700 -0.068 0.000 1.066 30 E N 0.941 121.026 120.200 -0.190 0.000 2.110 30 E HA 0.051 4.401 4.350 0.000 0.000 0.220 30 E C 1.009 177.441 176.600 -0.281 0.000 0.893 30 E CA 0.514 56.748 56.400 -0.276 0.000 1.027 30 E CB -0.325 29.064 29.700 -0.519 0.000 1.017 30 E HN 0.447 nan 8.360 nan 0.000 0.522 31 I N -2.267 118.037 120.570 -0.444 0.000 2.779 31 I HA -0.067 4.103 4.170 0.000 0.000 0.258 31 I C -0.275 175.751 176.117 -0.152 0.000 0.970 31 I CA 1.021 62.178 61.300 -0.238 0.000 1.766 31 I CB 0.001 37.919 38.000 -0.135 0.000 2.145 31 I HN 0.334 nan 8.210 nan 0.000 0.326 32 H N -0.566 118.510 119.070 0.009 0.000 4.646 32 H HA -0.096 4.460 4.556 0.000 0.000 0.103 32 H C -0.011 175.350 175.328 0.055 0.000 0.618 32 H CA 1.376 57.442 56.048 0.030 0.000 1.198 32 H CB -1.935 27.848 29.762 0.035 0.000 0.575 32 H HN 0.357 nan 8.280 nan 0.000 0.644 33 V N 1.344 121.363 119.914 0.175 0.000 3.102 33 V HA 0.557 4.677 4.120 0.000 0.000 0.312 33 V C 0.013 176.182 176.094 0.125 0.000 1.135 33 V CA -0.170 62.245 62.300 0.192 0.000 1.022 33 V CB 3.031 35.080 31.823 0.375 0.000 1.056 33 V HN 0.405 nan 8.190 nan 0.000 0.436 34 D N 0.354 120.845 120.400 0.151 0.000 4.049 34 D HA 0.162 4.802 4.640 0.000 0.000 0.241 34 D C -0.814 175.554 176.300 0.113 0.000 1.472 34 D CA 0.056 54.111 54.000 0.092 0.000 0.879 34 D CB 0.350 41.182 40.800 0.054 0.000 1.386 34 D HN 0.684 nan 8.370 nan 0.000 0.813 35 V N -4.114 115.886 119.914 0.144 0.000 3.126 35 V HA 0.853 4.973 4.120 0.000 0.000 0.314 35 V C -0.532 175.609 176.094 0.079 0.000 1.138 35 V CA -1.056 61.345 62.300 0.169 0.000 1.034 35 V CB 1.674 33.605 31.823 0.179 0.000 1.075 35 V HN 0.105 nan 8.190 nan 0.000 0.442 36 W N 0.859 122.179 121.300 0.033 0.000 2.184 36 W HA 0.741 5.401 4.660 0.000 0.000 0.338 36 W C 0.690 177.202 176.519 -0.010 0.000 1.257 36 W CA 0.418 57.771 57.345 0.014 0.000 1.243 36 W CB 0.930 30.392 29.460 0.004 0.000 1.122 36 W HN 0.892 nan 8.180 nan 0.000 0.585 37 S N -0.033 115.808 115.700 0.235 0.000 3.287 37 S HA 0.907 5.377 4.470 0.000 0.000 0.324 37 S C -0.332 174.328 174.600 0.100 0.000 1.205 37 S CA -0.395 57.872 58.200 0.112 0.000 1.020 37 S CB 1.368 64.584 63.200 0.027 0.000 1.398 37 S HN 0.819 nan 8.310 nan 0.000 0.679 38 G N -0.299 108.511 108.800 0.017 0.000 2.340 38 G HA2 0.487 4.447 3.960 0.000 0.000 0.298 38 G HA3 0.487 4.447 3.960 0.000 0.000 0.298 38 G C -2.306 172.546 174.900 -0.080 0.000 1.498 38 G CA -0.389 44.696 45.100 -0.026 0.000 0.847 38 G HN 0.770 nan 8.290 nan 0.000 0.594 39 V N 0.265 120.125 119.914 -0.091 0.000 2.876 39 V HA 0.748 4.868 4.120 0.000 0.000 0.312 39 V C -0.520 175.575 176.094 0.002 0.000 1.085 39 V CA -0.757 61.510 62.300 -0.054 0.000 0.945 39 V CB 2.010 33.836 31.823 0.005 0.000 1.017 39 V HN 0.931 nan 8.190 nan 0.000 0.428 40 H N 2.974 122.040 119.070 -0.007 0.000 2.961 40 H HA 0.537 5.093 4.556 0.000 0.000 0.371 40 H C -2.153 173.157 175.328 -0.030 0.000 1.190 40 H CA -1.461 54.571 56.048 -0.027 0.000 1.138 40 H CB 3.291 33.016 29.762 -0.062 0.000 1.816 40 H HN 0.555 nan 8.280 nan 0.000 0.551 41 P HA 0.304 nan 4.420 nan 0.000 0.333 41 P C -0.828 176.440 177.300 -0.053 0.000 1.370 41 P CA 0.017 63.157 63.100 0.066 0.000 0.851 41 P CB 1.613 33.352 31.700 0.065 0.000 2.082 42 F N -3.191 116.620 119.950 -0.233 0.000 3.342 42 F HA 0.391 4.918 4.527 0.000 0.000 0.323 42 F C 0.340 175.951 175.800 -0.315 0.000 1.398 42 F CA -0.298 57.413 58.000 -0.482 0.000 1.025 42 F CB 0.414 39.129 39.000 -0.474 0.000 1.638 42 F HN 0.194 nan 8.300 nan 0.000 0.473 43 W N -0.374 121.108 121.300 0.303 0.000 3.057 43 W HA 0.558 5.218 4.660 0.000 0.000 0.517 43 W C -0.708 175.877 176.519 0.109 0.000 1.448 43 W CA -0.583 56.846 57.345 0.140 0.000 1.218 43 W CB -0.654 28.878 29.460 0.121 0.000 2.655 43 W HN 0.288 nan 8.180 nan 0.000 0.703 44 T N 0.282 115.060 114.554 0.374 0.000 0.544 44 T HA 0.292 4.642 4.350 0.000 0.000 0.774 44 T C -0.284 174.496 174.700 0.134 0.000 0.992 44 T CA 0.829 63.048 62.100 0.200 0.000 4.075 44 T CB -1.201 67.771 68.868 0.174 0.000 2.302 44 T HN 1.100 nan 8.240 nan 0.000 0.398 45 G N 1.493 110.346 108.800 0.089 0.000 2.430 45 G HA2 0.652 4.612 3.960 0.000 0.000 0.300 45 G HA3 0.652 4.612 3.960 0.000 0.000 0.300 45 G C -0.874 174.051 174.900 0.042 0.000 1.330 45 G CA -0.072 45.067 45.100 0.065 0.000 0.813 45 G HN 0.581 nan 8.290 nan 0.000 0.487 46 E N -0.605 119.615 120.200 0.035 0.000 3.679 46 E HA 0.317 4.667 4.350 0.000 0.000 0.210 46 E C -0.437 176.171 176.600 0.014 0.000 1.188 46 E CA -0.216 56.198 56.400 0.023 0.000 0.805 46 E CB 0.715 30.432 29.700 0.030 0.000 3.183 46 E HN 0.468 nan 8.360 nan 0.000 0.562 47 E N 0.248 120.461 120.200 0.022 0.000 2.340 47 E HA 0.477 4.827 4.350 0.000 0.000 0.273 47 E C -1.030 175.593 176.600 0.038 0.000 0.891 47 E CA -0.533 55.877 56.400 0.015 0.000 0.757 47 E CB 2.589 32.297 29.700 0.013 0.000 1.231 47 E HN 0.070 nan 8.360 nan 0.000 0.439 48 R N 3.154 123.671 120.500 0.030 0.000 2.752 48 R HA 0.200 4.540 4.340 0.000 0.000 0.271 48 R C -1.419 174.926 176.300 0.075 0.000 1.026 48 R CA -0.672 55.477 56.100 0.081 0.000 0.901 48 R CB 0.671 31.027 30.300 0.094 0.000 1.243 48 R HN 0.578 nan 8.270 nan 0.000 0.463 49 F N 3.581 123.550 119.950 0.031 0.000 2.580 49 F HA 0.189 4.716 4.527 0.000 0.000 0.398 49 F C 0.317 176.118 175.800 0.002 0.000 1.023 49 F CA 0.707 58.722 58.000 0.026 0.000 1.188 49 F CB -0.092 38.936 39.000 0.048 0.000 1.005 49 F HN 0.505 nan 8.300 nan 0.000 0.546 50 L N 5.474 126.208 121.223 -0.813 0.000 2.411 50 L HA -0.162 4.178 4.340 0.000 0.000 0.718 50 L C -1.074 175.569 176.870 -0.379 0.000 1.181 50 L CA 0.468 54.870 54.840 -0.729 0.000 1.407 50 L CB -1.271 40.285 42.059 -0.838 0.000 2.162 50 L HN 0.806 nan 8.230 nan 0.000 0.965 51 D N 1.144 121.397 120.400 -0.245 0.000 2.345 51 D HA 0.525 5.165 4.640 0.000 0.000 0.247 51 D C 0.448 176.659 176.300 -0.150 0.000 1.108 51 D CA 0.373 54.273 54.000 -0.167 0.000 0.894 51 D CB 1.523 42.261 40.800 -0.103 0.000 1.203 51 D HN 0.442 nan 8.370 nan 0.000 0.430 52 T N 0.644 115.120 114.554 -0.130 0.000 3.631 52 T HA 0.046 4.396 4.350 0.000 0.000 0.264 52 T C 0.879 175.533 174.700 -0.078 0.000 0.974 52 T CA -0.126 61.913 62.100 -0.102 0.000 1.143 52 T CB 0.937 69.739 68.868 -0.111 0.000 1.149 52 T HN 0.476 nan 8.240 nan 0.000 0.410 53 E N -0.289 119.864 120.200 -0.078 0.000 2.447 53 E HA 0.339 4.689 4.350 0.000 0.000 0.244 53 E C 0.049 176.618 176.600 -0.050 0.000 1.098 53 E CA 0.961 57.325 56.400 -0.060 0.000 1.724 53 E CB 1.522 31.191 29.700 -0.053 0.000 3.247 53 E HN 0.586 nan 8.360 nan 0.000 1.055 54 G N 1.139 109.911 108.800 -0.045 0.000 2.931 54 G HA2 -0.004 3.956 3.960 0.000 0.000 0.675 54 G HA3 -0.004 3.956 3.960 0.000 0.000 0.675 54 G C -0.208 174.709 174.900 0.028 0.000 1.339 54 G CA -0.002 45.090 45.100 -0.014 0.000 0.866 54 G HN 0.056 nan 8.290 nan 0.000 0.616 55 R N 0.853 121.388 120.500 0.058 0.000 2.871 55 R HA 0.446 4.786 4.340 0.000 0.000 0.176 55 R C 1.871 178.240 176.300 0.115 0.000 0.830 55 R CA 0.620 56.779 56.100 0.098 0.000 1.160 55 R CB 0.080 30.411 30.300 0.050 0.000 1.614 55 R HN 1.212 nan 8.270 nan 0.000 0.596 56 V N 0.813 120.785 119.914 0.097 0.000 0.689 56 V HA -0.445 3.675 4.120 0.000 0.000 0.092 56 V C 0.220 176.359 176.094 0.075 0.000 0.804 56 V CA 2.240 64.598 62.300 0.098 0.000 3.103 56 V CB -1.097 30.790 31.823 0.107 0.000 0.204 56 V HN 0.548 nan 8.190 nan 0.000 0.119 57 D N -3.373 117.071 120.400 0.074 0.000 4.547 57 D HA 0.429 5.069 4.640 0.000 0.000 0.361 57 D C 0.372 176.718 176.300 0.077 0.000 1.690 57 D CA -0.037 53.998 54.000 0.059 0.000 0.989 57 D CB 0.566 41.403 40.800 0.062 0.000 1.506 57 D HN 0.563 nan 8.370 nan 0.000 0.645 58 K N -0.657 119.793 120.400 0.082 0.000 2.639 58 K HA 0.253 4.573 4.320 0.000 0.000 0.242 58 K C 0.392 177.036 176.600 0.073 0.000 1.386 58 K CA -0.261 56.076 56.287 0.083 0.000 0.780 58 K CB -0.132 32.427 32.500 0.098 0.000 1.790 58 K HN 0.228 nan 8.250 nan 0.000 0.369 59 F N 3.155 123.053 119.950 -0.086 0.000 2.763 59 F HA 0.206 4.733 4.527 0.000 0.000 0.309 59 F C -1.007 174.686 175.800 -0.179 0.000 1.267 59 F CA 0.266 58.156 58.000 -0.183 0.000 1.417 59 F CB -0.692 38.219 39.000 -0.149 0.000 1.223 59 F HN 0.175 nan 8.300 nan 0.000 0.539 60 N N 1.272 119.876 118.700 -0.161 0.000 2.651 60 N HA 0.149 4.889 4.740 0.000 0.000 0.277 60 N C 0.312 175.789 175.510 -0.054 0.000 1.787 60 N CA -0.231 52.748 53.050 -0.117 0.000 0.818 60 N CB 0.613 39.099 38.487 -0.001 0.000 1.316 60 N HN 0.066 nan 8.380 nan 0.000 0.503 61 K N -0.060 120.276 120.400 -0.107 0.000 2.226 61 K HA 0.153 4.473 4.320 0.000 0.000 0.140 61 K C 1.019 177.587 176.600 -0.054 0.000 2.039 61 K CA 0.202 56.474 56.287 -0.025 0.000 1.172 61 K CB 0.346 32.849 32.500 0.006 0.000 2.136 61 K HN 0.006 nan 8.250 nan 0.000 0.492 62 R N 0.786 121.178 120.500 -0.182 0.000 2.147 62 R HA -0.094 4.246 4.340 0.000 0.000 0.225 62 R C 2.235 178.495 176.300 -0.067 0.000 1.120 62 R CA 2.387 58.377 56.100 -0.183 0.000 0.891 62 R CB -1.312 28.778 30.300 -0.350 0.000 0.822 62 R HN 0.362 nan 8.270 nan 0.000 0.433 63 F N -0.394 119.485 119.950 -0.118 0.000 2.797 63 F HA 0.394 4.921 4.527 0.000 0.000 0.302 63 F C 1.203 176.987 175.800 -0.027 0.000 1.130 63 F CA -0.346 57.614 58.000 -0.067 0.000 1.387 63 F CB -0.234 38.716 39.000 -0.083 0.000 1.107 63 F HN -0.053 nan 8.300 nan 0.000 0.577 64 G N 1.969 110.944 108.800 0.293 0.000 2.985 64 G HA2 0.223 4.183 3.960 0.000 0.000 0.282 64 G HA3 0.223 4.183 3.960 0.000 0.000 0.282 64 G C -0.510 174.479 174.900 0.149 0.000 0.791 64 G CA -0.215 45.009 45.100 0.207 0.000 1.934 64 G HN 0.360 nan 8.290 nan 0.000 0.563 65 D N 0.469 120.972 120.400 0.170 0.000 3.629 65 D HA 0.069 4.709 4.640 0.000 0.000 0.306 65 D C 1.041 177.406 176.300 0.107 0.000 1.431 65 D CA 0.246 54.317 54.000 0.117 0.000 0.748 65 D CB 0.407 41.260 40.800 0.088 0.000 1.315 65 D HN 0.466 nan 8.370 nan 0.000 0.667 66 S N -1.459 114.328 115.700 0.145 0.000 3.916 66 S HA 0.014 4.484 4.470 0.000 0.000 0.231 66 S C 0.557 175.181 174.600 0.039 0.000 1.161 66 S CA -0.203 58.029 58.200 0.052 0.000 0.938 66 S CB 0.038 63.228 63.200 -0.017 0.000 1.170 66 S HN 0.038 nan 8.310 nan 0.000 0.508 67 Y N 4.640 124.949 120.300 0.015 0.000 2.619 67 Y HA 0.383 4.933 4.550 0.000 0.000 0.339 67 Y C 1.187 177.110 175.900 0.039 0.000 1.224 67 Y CA -0.396 57.715 58.100 0.019 0.000 1.946 67 Y CB -0.878 37.590 38.460 0.014 0.000 1.957 67 Y HN 0.175 nan 8.280 nan 0.000 0.421 68 R N 0.731 121.310 120.500 0.131 0.000 2.611 68 R HA 0.440 4.780 4.340 0.000 0.000 0.243 68 R C 0.838 177.204 176.300 0.110 0.000 1.260 68 R CA -0.624 55.542 56.100 0.109 0.000 1.095 68 R CB 0.552 30.893 30.300 0.068 0.000 1.259 68 R HN 0.288 nan 8.270 nan 0.000 0.575 69 R N -1.183 119.378 120.500 0.102 0.000 2.471 69 R HA 0.188 4.528 4.340 0.000 0.000 0.326 69 R C -0.498 175.858 176.300 0.094 0.000 0.875 69 R CA 0.370 56.538 56.100 0.114 0.000 1.102 69 R CB 1.676 32.089 30.300 0.189 0.000 1.749 69 R HN 0.930 nan 8.270 nan 0.000 0.487 70 G N 1.667 110.508 108.800 0.070 0.000 2.244 70 G HA2 -0.009 3.951 3.960 0.000 0.000 0.236 70 G HA3 -0.009 3.951 3.960 0.000 0.000 0.236 70 G C -0.544 174.383 174.900 0.046 0.000 1.632 70 G CA -0.056 45.076 45.100 0.054 0.000 1.231 70 G HN 0.313 nan 8.290 nan 0.000 0.635 71 S N -0.118 115.604 115.700 0.038 0.000 2.636 71 S HA 0.870 5.340 4.470 0.000 0.000 0.266 71 S C -0.135 174.480 174.600 0.026 0.000 1.147 71 S CA 0.063 58.281 58.200 0.031 0.000 0.815 71 S CB 1.940 65.161 63.200 0.035 0.000 1.119 71 S HN 1.738 nan 8.310 nan 0.000 0.470 72 K N -0.397 120.016 120.400 0.022 0.000 2.575 72 K HA 0.257 4.577 4.320 0.000 0.000 0.160 72 K C -0.044 176.566 176.600 0.017 0.000 1.410 72 K CA -0.592 55.706 56.287 0.019 0.000 1.112 72 K CB -0.399 32.110 32.500 0.015 0.000 1.247 72 K HN 0.571 nan 8.250 nan 0.000 0.510 73 K N 0.000 120.410 120.400 0.017 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.296 56.287 0.015 0.000 0.838 73 K CB 0.000 32.508 32.500 0.014 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543