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 1vou_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 0.480 120.290 119.800 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 1.703 57.510 55.803 0.007 0.000 0.854 2 Q CB -0.616 28.117 28.738 -0.008 0.000 1.162 2 Q HN 0.716 nan 8.270 nan 0.000 0.440 3 K N -1.007 119.397 120.400 0.007 0.000 2.642 3 K HA 0.103 4.423 4.320 0.000 0.000 0.214 3 K C -0.250 176.329 176.600 -0.036 0.000 1.451 3 K CA 0.055 56.342 56.287 -0.001 0.000 0.917 3 K CB 0.726 33.237 32.500 0.018 0.000 1.779 3 K HN 0.199 nan 8.250 nan 0.000 0.447 4 D N 2.515 122.902 120.400 -0.021 0.000 2.361 4 D HA 0.065 4.705 4.640 0.000 0.000 0.239 4 D C 0.205 176.475 176.300 -0.049 0.000 1.200 4 D CA -0.026 53.939 54.000 -0.058 0.000 0.915 4 D CB 0.732 41.541 40.800 0.015 0.000 1.170 4 D HN 0.084 nan 8.370 nan 0.000 0.444 5 L N 1.799 122.975 121.223 -0.078 0.000 2.416 5 L HA -0.023 4.317 4.340 0.000 0.000 0.272 5 L C 1.623 178.526 176.870 0.056 0.000 1.161 5 L CA 0.266 55.099 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 0.541 nan 8.230 nan 0.000 0.464 6 H N 4.127 123.193 119.070 -0.007 0.000 2.390 6 H HA -0.103 4.453 4.556 0.000 0.000 0.298 6 H C -0.824 174.514 175.328 0.015 0.000 1.106 6 H CA 1.876 57.926 56.048 0.005 0.000 1.297 6 H CB -0.402 29.364 29.762 0.006 0.000 1.375 6 H HN 0.551 nan 8.280 nan 0.000 0.509 7 P HA -0.096 nan 4.420 nan 0.000 0.204 7 P C 1.081 178.349 177.300 -0.054 0.000 1.012 7 P CA 1.469 64.550 63.100 -0.033 0.000 0.835 7 P CB 0.224 31.942 31.700 0.030 0.000 0.603 8 K N -1.968 118.431 120.400 -0.002 0.000 2.511 8 K HA 0.487 4.807 4.320 0.000 0.000 0.206 8 K C 0.135 176.755 176.600 0.032 0.000 1.333 8 K CA 0.732 57.024 56.287 0.008 0.000 0.957 8 K CB 0.406 32.922 32.500 0.025 0.000 1.172 8 K HN 0.335 nan 8.250 nan 0.000 0.547 9 A N -1.158 121.692 122.820 0.049 0.000 6.643 9 A HA -0.159 4.162 4.320 0.000 0.000 0.230 9 A C 0.593 178.236 177.584 0.098 0.000 2.273 9 A CA 0.618 52.702 52.037 0.078 0.000 0.690 9 A CB -1.484 17.563 19.000 0.078 0.000 0.908 9 A HN 0.300 nan 8.150 nan 0.000 0.366 10 V N -1.045 118.950 119.914 0.135 0.000 3.159 10 V HA 0.176 4.296 4.120 0.000 0.000 0.234 10 V C -1.161 174.982 176.094 0.081 0.000 1.313 10 V CA 0.786 63.145 62.300 0.099 0.000 1.271 10 V CB -1.597 30.280 31.823 0.091 0.000 1.053 10 V HN 0.945 nan 8.190 nan 0.000 0.476 11 P HA -0.027 nan 4.420 nan 0.000 0.275 11 P C 0.192 177.543 177.300 0.085 0.000 1.239 11 P CA 0.726 63.864 63.100 0.063 0.000 0.820 11 P CB -0.021 31.715 31.700 0.060 0.000 0.909 12 C N -2.054 117.314 119.300 0.114 0.000 4.633 12 C HA -0.067 4.393 4.460 0.000 0.000 0.293 12 C C 0.422 175.512 174.990 0.166 0.000 1.226 12 C CA 0.489 59.593 59.018 0.143 0.000 2.186 12 C CB -2.576 25.222 27.740 0.097 0.000 1.230 12 C HN 0.696 nan 8.230 nan 0.000 0.751 13 K N -1.067 119.439 120.400 0.177 0.000 2.398 13 K HA 0.579 4.899 4.320 0.000 0.000 0.264 13 K C -0.387 176.196 176.600 -0.028 0.000 0.766 13 K CA -0.398 55.931 56.287 0.069 0.000 0.607 13 K CB 0.025 32.535 32.500 0.016 0.000 1.312 13 K HN 0.409 nan 8.250 nan 0.000 0.334 14 I N 1.374 121.859 120.570 -0.142 0.000 8.311 14 I HA -0.262 3.908 4.170 0.000 0.000 0.126 14 I C 0.165 176.069 176.117 -0.355 0.000 1.853 14 I CA 0.685 61.884 61.300 -0.168 0.000 2.041 14 I CB -1.635 36.337 38.000 -0.047 0.000 3.804 14 I HN 0.653 nan 8.210 nan 0.000 0.170 15 I N 2.552 122.907 120.570 -0.359 0.000 3.600 15 I HA 0.705 4.875 4.170 0.000 0.000 0.302 15 I C -0.234 175.828 176.117 -0.091 0.000 1.175 15 I CA -0.707 60.340 61.300 -0.420 0.000 1.059 15 I CB 2.153 39.740 38.000 -0.688 0.000 1.359 15 I HN 0.382 nan 8.210 nan 0.000 0.468 16 Y N 0.195 120.373 120.300 -0.203 0.000 2.888 16 Y HA 0.324 4.874 4.550 0.000 0.000 0.125 16 Y C 0.368 176.213 175.900 -0.091 0.000 0.880 16 Y CA 0.908 58.941 58.100 -0.112 0.000 1.860 16 Y CB 0.099 38.520 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 -0.397 175.323 176.000 -0.467 0.000 1.399 17 Q CA 0.270 55.917 55.803 -0.260 0.000 0.778 17 Q CB -1.482 27.163 28.738 -0.154 0.000 1.130 17 Q HN 0.790 nan 8.270 nan 0.000 0.407 18 G N 0.124 108.416 108.800 -0.846 0.000 2.532 18 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 18 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 18 G C -0.337 174.442 174.900 -0.203 0.000 1.349 18 G CA -0.154 44.599 45.100 -0.579 0.000 1.038 18 G HN 0.288 nan 8.290 nan 0.000 0.518 19 Q N -2.529 117.208 119.800 -0.106 0.000 2.934 19 Q HA 0.688 5.028 4.340 0.000 0.000 0.219 19 Q C -0.994 175.045 176.000 0.065 0.000 1.024 19 Q CA -0.410 55.376 55.803 -0.027 0.000 0.928 19 Q CB 2.004 30.710 28.738 -0.053 0.000 1.594 19 Q HN 0.308 nan 8.270 nan 0.000 0.485 20 V N 0.980 120.945 119.914 0.086 0.000 2.555 20 V HA 0.249 4.369 4.120 0.000 0.000 0.283 20 V C -1.202 174.937 176.094 0.076 0.000 1.020 20 V CA -0.904 61.469 62.300 0.122 0.000 0.883 20 V CB 1.562 33.527 31.823 0.237 0.000 1.030 20 V HN 0.631 nan 8.190 nan 0.000 0.448 21 V N 5.599 125.542 119.914 0.049 0.000 5.791 21 V HA -0.231 3.889 4.120 0.000 0.000 0.241 21 V C -0.292 175.815 176.094 0.021 0.000 0.700 21 V CA 1.281 63.600 62.300 0.031 0.000 0.848 21 V CB -1.437 30.406 31.823 0.032 0.000 0.947 21 V HN 1.014 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 0.261 4.741 4.480 0.000 0.000 0.235 22 M C -0.635 175.656 176.300 -0.014 0.000 0.924 22 M CA 0.102 55.399 55.300 -0.004 0.000 0.801 22 M CB 1.522 34.117 32.600 -0.008 0.000 2.180 22 M HN 0.442 nan 8.290 nan 0.000 0.500 23 E N 2.888 123.079 120.200 -0.015 0.000 4.090 23 E HA 0.275 4.625 4.350 0.000 0.000 0.235 23 E C -1.286 175.302 176.600 -0.019 0.000 1.187 23 E CA 0.093 56.481 56.400 -0.020 0.000 1.308 23 E CB 0.874 30.564 29.700 -0.017 0.000 1.222 23 E HN 0.827 nan 8.360 nan 0.000 0.414 24 T N 0.858 115.400 114.554 -0.020 0.000 1.803 24 T HA -0.198 4.152 4.350 0.000 0.000 0.613 24 T C 0.064 174.756 174.700 -0.014 0.000 0.923 24 T CA 1.476 63.565 62.100 -0.018 0.000 3.257 24 T CB -0.694 68.162 68.868 -0.019 0.000 1.901 24 T HN 0.631 nan 8.240 nan 0.000 0.423 25 M N 2.064 121.657 119.600 -0.012 0.000 1.425 25 M HA 0.179 4.659 4.480 0.000 0.000 0.168 25 M C 1.685 177.980 176.300 -0.008 0.000 1.303 25 M CA 1.351 56.646 55.300 -0.009 0.000 0.640 25 M CB -0.555 32.041 32.600 -0.007 0.000 1.660 25 M HN 0.510 nan 8.290 nan 0.000 0.639 26 S N -0.410 115.286 115.700 -0.007 0.000 2.527 26 S HA 0.344 4.814 4.470 0.000 0.000 0.225 26 S C 0.705 175.301 174.600 -0.007 0.000 1.046 26 S CA 0.714 58.911 58.200 -0.005 0.000 0.929 26 S CB -0.379 62.819 63.200 -0.003 0.000 0.851 26 S HN 0.792 nan 8.310 nan 0.000 0.565 27 T N 0.582 115.132 114.554 -0.007 0.000 2.840 27 T HA 0.666 5.016 4.350 0.000 0.000 0.287 27 T C -0.790 173.901 174.700 -0.015 0.000 0.991 27 T CA -0.768 61.327 62.100 -0.009 0.000 0.964 27 T CB 1.567 70.432 68.868 -0.005 0.000 0.954 27 T HN 0.085 nan 8.240 nan 0.000 0.438 28 R N 4.163 124.652 120.500 -0.019 0.000 2.494 28 R HA 0.198 4.538 4.340 0.000 0.000 0.291 28 R C -1.757 174.521 176.300 -0.037 0.000 0.953 28 R CA -0.996 55.088 56.100 -0.028 0.000 1.098 28 R CB -0.138 30.146 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 -0.436 176.797 177.300 -0.111 0.000 1.261 29 P CA -0.426 62.631 63.100 -0.071 0.000 0.800 29 P CB 0.950 32.609 31.700 -0.068 0.000 1.066 30 E N 0.945 121.031 120.200 -0.190 0.000 2.110 30 E HA 0.050 4.400 4.350 0.000 0.000 0.220 30 E C 1.010 177.442 176.600 -0.280 0.000 0.893 30 E CA 0.517 56.752 56.400 -0.276 0.000 1.027 30 E CB -0.326 29.063 29.700 -0.519 0.000 1.017 30 E HN 0.448 nan 8.360 nan 0.000 0.522 31 I N -2.268 118.036 120.570 -0.444 0.000 2.779 31 I HA -0.067 4.103 4.170 0.000 0.000 0.258 31 I C -0.274 175.752 176.117 -0.151 0.000 0.970 31 I CA 1.021 62.178 61.300 -0.238 0.000 1.766 31 I CB 0.001 37.920 38.000 -0.135 0.000 2.145 31 I HN 0.335 nan 8.210 nan 0.000 0.326 32 H N -0.571 118.505 119.070 0.009 0.000 4.646 32 H HA -0.096 4.460 4.556 0.000 0.000 0.103 32 H C -0.012 175.350 175.328 0.056 0.000 0.618 32 H CA 1.377 57.443 56.048 0.030 0.000 1.198 32 H CB -1.933 27.849 29.762 0.035 0.000 0.575 32 H HN 0.357 nan 8.280 nan 0.000 0.644 33 V N 1.357 121.376 119.914 0.175 0.000 3.102 33 V HA 0.557 4.677 4.120 0.000 0.000 0.312 33 V C 0.009 176.178 176.094 0.126 0.000 1.135 33 V CA -0.170 62.245 62.300 0.192 0.000 1.022 33 V CB 3.030 35.079 31.823 0.376 0.000 1.056 33 V HN 0.406 nan 8.190 nan 0.000 0.436 34 D N 0.364 120.855 120.400 0.151 0.000 4.049 34 D HA 0.163 4.803 4.640 0.000 0.000 0.241 34 D C -0.815 175.554 176.300 0.113 0.000 1.472 34 D CA 0.055 54.110 54.000 0.092 0.000 0.879 34 D CB 0.357 41.190 40.800 0.054 0.000 1.386 34 D HN 0.682 nan 8.370 nan 0.000 0.813 35 V N -4.111 115.889 119.914 0.144 0.000 3.126 35 V HA 0.853 4.973 4.120 0.000 0.000 0.314 35 V C -0.530 175.611 176.094 0.079 0.000 1.138 35 V CA -1.058 61.344 62.300 0.169 0.000 1.034 35 V CB 1.670 33.600 31.823 0.179 0.000 1.075 35 V HN 0.106 nan 8.190 nan 0.000 0.442 36 W N 0.849 122.169 121.300 0.034 0.000 2.184 36 W HA 0.741 5.401 4.660 0.000 0.000 0.338 36 W C 0.689 177.202 176.519 -0.010 0.000 1.257 36 W CA 0.418 57.771 57.345 0.014 0.000 1.243 36 W CB 0.929 30.391 29.460 0.004 0.000 1.122 36 W HN 0.892 nan 8.180 nan 0.000 0.585 37 S N -0.028 115.813 115.700 0.235 0.000 3.287 37 S HA 0.907 5.377 4.470 0.000 0.000 0.324 37 S C -0.330 174.330 174.600 0.100 0.000 1.205 37 S CA -0.395 57.873 58.200 0.112 0.000 1.020 37 S CB 1.366 64.583 63.200 0.027 0.000 1.398 37 S HN 0.820 nan 8.310 nan 0.000 0.679 38 G N -0.300 108.511 108.800 0.017 0.000 2.340 38 G HA2 0.486 4.446 3.960 0.000 0.000 0.298 38 G HA3 0.486 4.446 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 44.695 45.100 -0.025 0.000 0.847 38 G HN 0.770 nan 8.290 nan 0.000 0.594 39 V N 0.266 120.126 119.914 -0.091 0.000 2.876 39 V HA 0.749 4.869 4.120 0.000 0.000 0.312 39 V C -0.519 175.577 176.094 0.003 0.000 1.085 39 V CA -0.757 61.510 62.300 -0.054 0.000 0.945 39 V CB 2.013 33.839 31.823 0.005 0.000 1.017 39 V HN 0.932 nan 8.190 nan 0.000 0.428 40 H N 2.966 122.032 119.070 -0.007 0.000 2.961 40 H HA 0.538 5.094 4.556 0.000 0.000 0.371 40 H C -2.155 173.155 175.328 -0.030 0.000 1.190 40 H CA -1.458 54.574 56.048 -0.027 0.000 1.138 40 H CB 3.292 33.017 29.762 -0.062 0.000 1.816 40 H HN 0.555 nan 8.280 nan 0.000 0.551 41 P HA 0.305 nan 4.420 nan 0.000 0.333 41 P C -0.828 176.440 177.300 -0.052 0.000 1.370 41 P CA 0.015 63.154 63.100 0.066 0.000 0.851 41 P CB 1.618 33.358 31.700 0.066 0.000 2.082 42 F N -3.183 116.628 119.950 -0.232 0.000 3.342 42 F HA 0.391 4.918 4.527 0.000 0.000 0.323 42 F C 0.343 175.955 175.800 -0.313 0.000 1.398 42 F CA -0.298 57.413 58.000 -0.481 0.000 1.025 42 F CB 0.418 39.135 39.000 -0.473 0.000 1.638 42 F HN 0.193 nan 8.300 nan 0.000 0.473 43 W N -0.375 121.107 121.300 0.303 0.000 3.057 43 W HA 0.557 5.217 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 -0.581 56.848 57.345 0.140 0.000 1.218 43 W CB -0.655 28.877 29.460 0.121 0.000 2.655 43 W HN 0.287 nan 8.180 nan 0.000 0.703 44 T N 0.285 115.063 114.554 0.374 0.000 0.544 44 T HA 0.291 4.641 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 63.049 62.100 0.200 0.000 4.075 44 T CB -1.202 67.770 68.868 0.173 0.000 2.302 44 T HN 1.099 nan 8.240 nan 0.000 0.398 45 G N 1.498 110.351 108.800 0.088 0.000 2.430 45 G HA2 0.653 4.613 3.960 0.000 0.000 0.300 45 G HA3 0.653 4.613 3.960 0.000 0.000 0.300 45 G C -0.878 174.047 174.900 0.042 0.000 1.330 45 G CA -0.078 45.061 45.100 0.065 0.000 0.813 45 G HN 0.580 nan 8.290 nan 0.000 0.487 46 E N -0.606 119.615 120.200 0.034 0.000 3.679 46 E HA 0.318 4.668 4.350 0.000 0.000 0.210 46 E C -0.440 176.168 176.600 0.014 0.000 1.188 46 E CA -0.220 56.194 56.400 0.023 0.000 0.805 46 E CB 0.708 30.426 29.700 0.030 0.000 3.183 46 E HN 0.469 nan 8.360 nan 0.000 0.562 47 E N 0.247 120.460 120.200 0.022 0.000 2.340 47 E HA 0.478 4.828 4.350 0.000 0.000 0.273 47 E C -1.028 175.595 176.600 0.038 0.000 0.891 47 E CA -0.535 55.874 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 0.071 nan 8.360 nan 0.000 0.439 48 R N 3.148 123.666 120.500 0.029 0.000 2.752 48 R HA 0.199 4.539 4.340 0.000 0.000 0.271 48 R C -1.418 174.927 176.300 0.074 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 0.579 nan 8.270 nan 0.000 0.463 49 F N 3.614 123.582 119.950 0.031 0.000 2.580 49 F HA 0.186 4.713 4.527 0.000 0.000 0.398 49 F C 0.315 176.116 175.800 0.001 0.000 1.023 49 F CA 0.715 58.731 58.000 0.026 0.000 1.188 49 F CB -0.096 38.933 39.000 0.048 0.000 1.005 49 F HN 0.506 nan 8.300 nan 0.000 0.546 50 L N 5.468 126.203 121.223 -0.813 0.000 2.411 50 L HA -0.162 4.178 4.340 0.000 0.000 0.718 50 L C -1.075 175.568 176.870 -0.379 0.000 1.181 50 L CA 0.468 54.871 54.840 -0.729 0.000 1.407 50 L CB -1.267 40.289 42.059 -0.839 0.000 2.162 50 L HN 0.806 nan 8.230 nan 0.000 0.965 51 D N 1.154 121.407 120.400 -0.245 0.000 2.345 51 D HA 0.530 5.170 4.640 0.000 0.000 0.247 51 D C 0.447 176.657 176.300 -0.150 0.000 1.108 51 D CA 0.370 54.270 54.000 -0.167 0.000 0.894 51 D CB 1.528 42.266 40.800 -0.103 0.000 1.203 51 D HN 0.442 nan 8.370 nan 0.000 0.430 52 T N 0.624 115.100 114.554 -0.130 0.000 3.631 52 T HA 0.046 4.396 4.350 0.000 0.000 0.264 52 T C 0.877 175.530 174.700 -0.078 0.000 0.974 52 T CA -0.125 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 2.597 53 E HA 0.340 4.690 4.350 0.000 0.000 0.256 53 E C 0.049 176.619 176.600 -0.050 0.000 1.120 53 E CA 0.961 57.325 56.400 -0.060 0.000 1.824 53 E CB 1.523 31.191 29.700 -0.053 0.000 3.035 53 E HN 0.586 nan 8.360 nan 0.000 1.045 54 G N 1.135 109.908 108.800 -0.045 0.000 2.931 54 G HA2 -0.003 3.957 3.960 0.000 0.000 0.675 54 G HA3 -0.003 3.957 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 -0.003 45.089 45.100 -0.014 0.000 0.866 54 G HN 0.055 nan 8.290 nan 0.000 0.616 55 R N 0.851 121.386 120.500 0.058 0.000 2.871 55 R HA 0.446 4.786 4.340 0.000 0.000 0.176 55 R C 1.870 178.239 176.300 0.115 0.000 0.830 55 R CA 0.620 56.778 56.100 0.098 0.000 1.160 55 R CB 0.079 30.409 30.300 0.050 0.000 1.614 55 R HN 1.212 nan 8.270 nan 0.000 0.596 56 V N 0.813 120.786 119.914 0.097 0.000 0.689 56 V HA -0.445 3.675 4.120 0.000 0.000 0.092 56 V C 0.221 176.360 176.094 0.075 0.000 0.804 56 V CA 2.241 64.599 62.300 0.098 0.000 3.103 56 V CB -1.098 30.789 31.823 0.107 0.000 0.204 56 V HN 0.549 nan 8.190 nan 0.000 0.119 57 D N -3.373 117.071 120.400 0.073 0.000 4.547 57 D HA 0.429 5.069 4.640 0.000 0.000 0.361 57 D C 0.373 176.719 176.300 0.077 0.000 1.690 57 D CA -0.037 53.999 54.000 0.059 0.000 0.989 57 D CB 0.565 41.402 40.800 0.061 0.000 1.506 57 D HN 0.563 nan 8.370 nan 0.000 0.645 58 K N -0.660 119.790 120.400 0.082 0.000 2.639 58 K HA 0.253 4.573 4.320 0.000 0.000 0.242 58 K C 0.393 177.037 176.600 0.073 0.000 1.386 58 K CA -0.262 56.075 56.287 0.083 0.000 0.780 58 K CB -0.133 32.426 32.500 0.098 0.000 1.790 58 K HN 0.228 nan 8.250 nan 0.000 0.369 59 F N 3.154 123.053 119.950 -0.086 0.000 2.763 59 F HA 0.205 4.732 4.527 0.000 0.000 0.309 59 F C -1.005 174.687 175.800 -0.179 0.000 1.267 59 F CA 0.271 58.161 58.000 -0.183 0.000 1.417 59 F CB -0.690 38.221 39.000 -0.149 0.000 1.223 59 F HN 0.174 nan 8.300 nan 0.000 0.539 60 N N 1.270 119.873 118.700 -0.161 0.000 2.651 60 N HA 0.149 4.889 4.740 0.000 0.000 0.277 60 N C 0.313 175.790 175.510 -0.054 0.000 1.787 60 N CA -0.231 52.748 53.050 -0.117 0.000 0.818 60 N CB 0.612 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 -0.058 120.277 120.400 -0.108 0.000 2.226 61 K HA 0.153 4.473 4.320 0.000 0.000 0.140 61 K C 1.021 177.588 176.600 -0.054 0.000 2.039 61 K CA 0.201 56.473 56.287 -0.025 0.000 1.172 61 K CB 0.346 32.850 32.500 0.006 0.000 2.136 61 K HN 0.006 nan 8.250 nan 0.000 0.492 62 R N 0.788 121.179 120.500 -0.182 0.000 2.147 62 R HA -0.095 4.245 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 -1.314 28.776 30.300 -0.350 0.000 0.822 62 R HN 0.362 nan 8.270 nan 0.000 0.433 63 F N -0.388 119.491 119.950 -0.118 0.000 2.797 63 F HA 0.393 4.920 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 -0.344 57.615 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 1.968 110.944 108.800 0.294 0.000 2.985 64 G HA2 0.221 4.181 3.960 0.000 0.000 0.282 64 G HA3 0.221 4.181 3.960 0.000 0.000 0.282 64 G C -0.510 174.480 174.900 0.149 0.000 0.791 64 G CA -0.216 45.008 45.100 0.207 0.000 1.934 64 G HN 0.360 nan 8.290 nan 0.000 0.563 65 D N 0.464 120.966 120.400 0.171 0.000 3.629 65 D HA 0.070 4.710 4.640 0.000 0.000 0.306 65 D C 1.040 177.404 176.300 0.107 0.000 1.431 65 D CA 0.244 54.314 54.000 0.117 0.000 0.748 65 D CB 0.413 41.266 40.800 0.088 0.000 1.315 65 D HN 0.466 nan 8.370 nan 0.000 0.667 66 S N -1.458 114.328 115.700 0.145 0.000 3.916 66 S HA 0.014 4.484 4.470 0.000 0.000 0.231 66 S C 0.556 175.179 174.600 0.039 0.000 1.161 66 S CA -0.203 58.028 58.200 0.052 0.000 0.938 66 S CB 0.039 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 4.637 124.946 120.300 0.015 0.000 2.619 67 Y HA 0.384 4.934 4.550 0.000 0.000 0.339 67 Y C 1.186 177.109 175.900 0.039 0.000 1.224 67 Y CA -0.395 57.716 58.100 0.019 0.000 1.946 67 Y CB -0.870 37.598 38.460 0.014 0.000 1.957 67 Y HN 0.174 nan 8.280 nan 0.000 0.421 68 R N 0.733 121.312 120.500 0.131 0.000 2.611 68 R HA 0.440 4.780 4.340 0.000 0.000 0.243 68 R C 0.835 177.201 176.300 0.110 0.000 1.260 68 R CA -0.625 55.541 56.100 0.109 0.000 1.095 68 R CB 0.554 30.895 30.300 0.068 0.000 1.259 68 R HN 0.288 nan 8.270 nan 0.000 0.575 69 R N -1.176 119.385 120.500 0.102 0.000 2.504 69 R HA 0.188 4.528 4.340 0.000 0.000 0.341 69 R C -0.499 175.858 176.300 0.094 0.000 0.905 69 R CA 0.367 56.535 56.100 0.114 0.000 1.133 69 R CB 1.672 32.085 30.300 0.190 0.000 1.704 69 R HN 0.931 nan 8.270 nan 0.000 0.503 70 G N 1.663 110.505 108.800 0.070 0.000 2.314 70 G HA2 -0.011 3.950 3.960 0.000 0.000 0.286 70 G HA3 -0.011 3.950 3.960 0.000 0.000 0.286 70 G C -0.542 174.385 174.900 0.046 0.000 1.270 70 G CA -0.056 45.076 45.100 0.054 0.000 1.277 70 G HN 0.313 nan 8.290 nan 0.000 0.635 71 S N -0.120 115.602 115.700 0.038 0.000 2.636 71 S HA 0.871 5.341 4.470 0.000 0.000 0.266 71 S C -0.132 174.483 174.600 0.026 0.000 1.147 71 S CA 0.063 58.281 58.200 0.031 0.000 0.815 71 S CB 1.943 65.164 63.200 0.035 0.000 1.119 71 S HN 1.739 nan 8.310 nan 0.000 0.470 72 K N -0.406 120.007 120.400 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 -0.591 55.707 56.287 0.019 0.000 1.112 72 K CB -0.403 32.106 32.500 0.015 0.000 1.247 72 K HN 0.570 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