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 2puo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNVGDRVRVT SSVVVYHHPE HKKTAFDLQG MEGEVAAVLT EWQGRPISAN DATA SEQUENCE LPVLVKFEQR FKAHFRPDEV TLI 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 0.000 176.291 176.300 -0.015 0.000 0.000 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.000 1 M CB 0.000 32.596 32.600 -0.008 0.000 0.000 2 N N 1.332 120.019 118.700 -0.022 0.000 2.455 2 N HA 0.747 5.487 4.740 0.000 0.000 0.278 2 N C -1.300 174.192 175.510 -0.030 0.000 1.291 2 N CA -0.776 52.261 53.050 -0.021 0.000 0.780 2 N CB 2.300 40.776 38.487 -0.019 0.000 1.520 2 N HN 0.339 nan 8.380 nan 0.000 0.486 3 V N 1.009 120.906 119.914 -0.028 0.000 2.694 3 V HA 0.286 4.406 4.120 0.000 0.000 0.306 3 V C 1.467 177.538 176.094 -0.039 0.000 1.054 3 V CA 1.846 64.125 62.300 -0.036 0.000 1.161 3 V CB 0.149 31.955 31.823 -0.029 0.000 0.916 3 V HN 1.039 nan 8.190 nan 0.000 0.490 4 G N 3.559 112.329 108.800 -0.051 0.000 2.279 4 G HA2 -0.181 3.779 3.960 0.000 0.000 0.223 4 G HA3 -0.181 3.779 3.960 0.000 0.000 0.223 4 G C 0.024 174.891 174.900 -0.055 0.000 1.015 4 G CA -0.014 45.057 45.100 -0.049 0.000 0.621 4 G HN 0.648 nan 8.290 nan 0.000 0.506 5 D N 1.308 121.675 120.400 -0.056 0.000 2.443 5 D HA 0.356 4.996 4.640 0.000 0.000 0.239 5 D C 0.896 177.149 176.300 -0.079 0.000 1.136 5 D CA 0.309 54.274 54.000 -0.058 0.000 0.879 5 D CB 0.530 41.298 40.800 -0.054 0.000 1.195 5 D HN 0.373 nan 8.370 nan 0.000 0.443 6 R N 0.735 121.193 120.500 -0.071 0.000 2.254 6 R HA 0.420 4.760 4.340 0.000 0.000 0.318 6 R C -0.170 176.077 176.300 -0.089 0.000 1.031 6 R CA -0.638 55.412 56.100 -0.083 0.000 0.905 6 R CB 1.142 31.408 30.300 -0.056 0.000 1.050 6 R HN 0.252 nan 8.270 nan 0.000 0.456 7 V N -0.080 119.759 119.914 -0.125 0.000 3.040 7 V HA 0.672 4.792 4.120 0.000 0.000 0.312 7 V C -0.643 175.385 176.094 -0.109 0.000 1.115 7 V CA -1.207 61.019 62.300 -0.124 0.000 0.998 7 V CB 2.166 33.887 31.823 -0.170 0.000 1.042 7 V HN 0.766 nan 8.190 nan 0.000 0.433 8 R N 1.413 121.865 120.500 -0.079 0.000 2.670 8 R HA 0.745 5.086 4.340 0.000 0.000 0.289 8 R C -1.487 174.778 176.300 -0.058 0.000 0.965 8 R CA -0.673 55.410 56.100 -0.030 0.000 0.899 8 R CB 2.268 32.564 30.300 -0.007 0.000 1.173 8 R HN 0.761 nan 8.270 nan 0.000 0.456 9 V N 4.050 123.953 119.914 -0.018 0.000 2.415 9 V HA 0.071 4.192 4.120 0.000 0.000 0.267 9 V C 1.027 177.120 176.094 -0.001 0.000 1.042 9 V CA 0.278 62.554 62.300 -0.041 0.000 1.000 9 V CB 0.891 32.748 31.823 0.058 0.000 1.015 9 V HN 1.001 nan 8.190 nan 0.000 0.478 10 T N 0.013 114.564 114.554 -0.006 0.000 3.176 10 T HA 0.316 4.666 4.350 0.000 0.000 0.263 10 T C 0.463 175.174 174.700 0.019 0.000 1.021 10 T CA -0.242 61.860 62.100 0.004 0.000 0.905 10 T CB 0.167 69.033 68.868 -0.004 0.000 1.057 10 T HN 0.474 nan 8.240 nan 0.000 0.558 11 S N 0.663 116.388 115.700 0.041 0.000 2.627 11 S HA 0.630 5.100 4.470 0.000 0.000 0.283 11 S C -0.636 173.998 174.600 0.057 0.000 1.127 11 S CA -0.771 57.460 58.200 0.051 0.000 0.863 11 S CB 1.970 65.215 63.200 0.075 0.000 1.121 11 S HN 0.300 nan 8.310 nan 0.000 0.479 12 S N 1.293 117.015 115.700 0.036 0.000 2.488 12 S HA 0.441 4.911 4.470 0.000 0.000 0.278 12 S C -0.842 173.787 174.600 0.049 0.000 1.259 12 S CA -0.272 57.938 58.200 0.016 0.000 1.061 12 S CB -0.390 62.807 63.200 -0.004 0.000 0.910 12 S HN 0.454 nan 8.310 nan 0.000 0.491 13 V N 6.864 126.808 119.914 0.050 0.000 2.419 13 V HA 0.327 4.448 4.120 0.000 0.000 0.287 13 V C -0.533 175.566 176.094 0.009 0.000 1.017 13 V CA -0.766 61.582 62.300 0.079 0.000 0.844 13 V CB 1.732 33.686 31.823 0.218 0.000 1.011 13 V HN 0.721 nan 8.190 nan 0.000 0.429 14 V N 6.288 126.199 119.914 -0.005 0.000 2.364 14 V HA 0.545 4.665 4.120 0.000 0.000 0.272 14 V C 0.182 176.269 176.094 -0.012 0.000 1.036 14 V CA -0.370 61.890 62.300 -0.066 0.000 0.880 14 V CB 1.568 33.342 31.823 -0.081 0.000 0.991 14 V HN 0.712 nan 8.190 nan 0.000 0.460 15 V N 2.793 122.699 119.914 -0.012 0.000 3.019 15 V HA 0.606 4.726 4.120 0.000 0.000 0.317 15 V C -0.453 175.636 176.094 -0.009 0.000 1.094 15 V CA -0.529 61.880 62.300 0.182 0.000 1.000 15 V CB 1.924 34.029 31.823 0.470 0.000 1.060 15 V HN 0.618 nan 8.190 nan 0.000 0.443 16 Y N 0.457 120.955 120.300 0.330 0.000 2.588 16 Y HA 0.345 4.895 4.550 -0.000 0.000 0.247 16 Y C 1.408 177.493 175.900 0.308 0.000 1.157 16 Y CA 0.043 58.294 58.100 0.250 0.000 1.215 16 Y CB 0.156 38.706 38.460 0.150 0.000 1.245 16 Y HN 0.931 nan 8.280 nan 0.000 0.534 17 H N -2.717 116.533 119.070 0.299 0.000 2.528 17 H HA 0.211 4.767 4.556 0.001 0.000 0.282 17 H C -0.196 175.292 175.328 0.266 0.000 1.097 17 H CA -0.290 55.919 56.048 0.268 0.000 1.121 17 H CB -0.686 29.235 29.762 0.265 0.000 1.590 17 H HN 0.177 nan 8.280 nan 0.000 0.553 18 H N 3.236 122.208 119.070 -0.163 0.000 2.803 18 H HA 0.078 4.634 4.556 0.000 0.000 0.330 18 H C -1.617 173.511 175.328 -0.332 0.000 1.057 18 H CA -1.667 54.037 56.048 -0.574 0.000 1.458 18 H CB 1.675 31.064 29.762 -0.622 0.000 1.470 18 H HN 0.081 nan 8.280 nan 0.000 0.560 19 P HA -0.186 nan 4.420 nan 0.000 0.217 19 P C 0.467 177.714 177.300 -0.087 0.000 1.158 19 P CA 1.809 64.845 63.100 -0.106 0.000 0.887 19 P CB 0.255 31.869 31.700 -0.144 0.000 0.792 20 E N -2.377 117.766 120.200 -0.095 0.000 2.437 20 E HA -0.011 4.339 4.350 0.000 0.000 0.189 20 E C 0.178 176.275 176.600 -0.838 0.000 1.054 20 E CA 0.254 56.393 56.400 -0.435 0.000 0.874 20 E CB -0.089 29.287 29.700 -0.540 0.000 1.011 20 E HN 0.510 nan 8.360 nan 0.000 0.474 21 H N 0.493 119.402 119.070 -0.268 0.000 3.038 21 H HA 0.076 4.632 4.556 0.001 0.000 0.238 21 H C -0.522 174.746 175.328 -0.099 0.000 1.246 21 H CA -0.267 55.610 56.048 -0.285 0.000 0.966 21 H CB 0.230 29.646 29.762 -0.577 0.000 2.394 21 H HN 0.093 nan 8.280 nan 0.000 0.633 22 K N 1.684 122.099 120.400 0.025 0.000 2.511 22 K HA 0.006 4.326 4.320 0.000 0.000 0.280 22 K C 0.309 176.981 176.600 0.119 0.000 1.008 22 K CA 0.083 56.423 56.287 0.088 0.000 1.050 22 K CB 1.046 33.581 32.500 0.059 0.000 0.889 22 K HN 0.093 nan 8.250 nan 0.000 0.484 23 K N -1.211 119.304 120.400 0.192 0.000 3.500 23 K HA -0.194 4.126 4.320 0.000 0.000 0.313 23 K C -0.384 176.389 176.600 0.287 0.000 1.338 23 K CA 1.729 58.149 56.287 0.222 0.000 0.963 23 K CB -1.715 30.863 32.500 0.130 0.000 1.267 23 K HN 1.012 nan 8.250 nan 0.000 0.448 24 T N -2.456 112.238 114.554 0.233 0.000 2.876 24 T HA 0.710 5.061 4.350 0.000 0.000 0.289 24 T C -0.097 174.549 174.700 -0.089 0.000 1.014 24 T CA -0.375 61.820 62.100 0.159 0.000 0.986 24 T CB 2.100 71.027 68.868 0.097 0.000 1.021 24 T HN 0.283 nan 8.240 nan 0.000 0.458 25 A N 2.670 125.331 122.820 -0.265 0.000 2.546 25 A HA 0.522 4.843 4.320 0.000 0.000 0.243 25 A C -0.548 176.883 177.584 -0.254 0.000 1.063 25 A CA -0.127 51.545 52.037 -0.609 0.000 0.757 25 A CB -0.713 18.095 19.000 -0.321 0.000 0.991 25 A HN 0.944 nan 8.150 nan 0.000 0.503 26 F N 2.167 121.832 119.950 -0.475 0.000 2.588 26 F HA 0.363 4.890 4.527 0.001 0.000 0.318 26 F C -0.958 174.669 175.800 -0.289 0.000 1.155 26 F CA -1.245 56.491 58.000 -0.439 0.000 0.967 26 F CB 1.835 40.489 39.000 -0.576 0.000 1.236 26 F HN 0.578 nan 8.300 nan 0.000 0.455 27 D N 5.987 125.883 120.400 -0.840 0.000 2.280 27 D HA 0.250 4.890 4.640 0.000 0.000 0.243 27 D C 0.862 176.692 176.300 -0.784 0.000 1.129 27 D CA -0.012 53.629 54.000 -0.599 0.000 0.848 27 D CB 1.252 41.817 40.800 -0.392 0.000 1.107 27 D HN 0.739 nan 8.370 nan 0.000 0.471 28 L N 2.640 123.642 121.223 -0.369 0.000 2.554 28 L HA 0.033 4.373 4.340 0.000 0.000 0.226 28 L C 1.383 178.192 176.870 -0.102 0.000 1.137 28 L CA 0.054 54.770 54.840 -0.205 0.000 0.863 28 L CB -0.343 41.769 42.059 0.088 0.000 0.985 28 L HN 0.422 nan 8.230 nan 0.000 0.451 29 Q N 0.957 120.698 119.800 -0.098 0.000 2.368 29 Q HA 0.061 4.401 4.340 0.000 0.000 0.331 29 Q C 1.219 177.191 176.000 -0.047 0.000 1.086 29 Q CA 1.351 57.129 55.803 -0.043 0.000 1.031 29 Q CB 0.322 29.026 28.738 -0.056 0.000 1.125 29 Q HN 0.386 nan 8.270 nan 0.000 0.389 30 G N 2.959 111.759 108.800 0.001 0.000 2.284 30 G HA2 -0.279 3.681 3.960 0.000 0.000 0.230 30 G HA3 -0.279 3.681 3.960 0.000 0.000 0.230 30 G C 0.157 175.092 174.900 0.059 0.000 1.021 30 G CA 0.106 45.214 45.100 0.014 0.000 0.619 30 G HN 0.600 nan 8.290 nan 0.000 0.510 31 M N 1.276 120.928 119.600 0.088 0.000 2.245 31 M HA 0.415 4.896 4.480 0.000 0.000 0.344 31 M C 0.342 176.833 176.300 0.318 0.000 1.170 31 M CA 0.765 56.182 55.300 0.194 0.000 1.135 31 M CB 0.518 33.191 32.600 0.121 0.000 1.574 31 M HN 0.270 nan 8.290 nan 0.000 0.452 32 E N 0.547 120.939 120.200 0.319 0.000 2.195 32 E HA 0.730 5.081 4.350 0.000 0.000 0.271 32 E C -0.250 176.435 176.600 0.142 0.000 0.923 32 E CA -0.615 55.898 56.400 0.187 0.000 0.790 32 E CB 2.266 32.020 29.700 0.090 0.000 1.155 32 E HN 0.835 nan 8.360 nan 0.000 0.402 33 G N 1.250 109.946 108.800 -0.173 0.000 2.706 33 G HA2 0.331 4.291 3.960 0.000 0.000 0.307 33 G HA3 0.331 4.291 3.960 0.000 0.000 0.307 33 G C -1.535 173.163 174.900 -0.336 0.000 1.307 33 G CA -0.553 44.292 45.100 -0.425 0.000 0.790 33 G HN 0.452 nan 8.290 nan 0.000 0.503 34 E N -0.360 119.638 120.200 -0.337 0.000 2.222 34 E HA 0.516 4.866 4.350 0.000 0.000 0.267 34 E C -0.702 175.765 176.600 -0.221 0.000 0.884 34 E CA -0.676 55.593 56.400 -0.218 0.000 0.764 34 E CB 2.343 31.960 29.700 -0.138 0.000 1.169 34 E HN 0.248 nan 8.360 nan 0.000 0.413 35 V N 4.068 123.881 119.914 -0.167 0.000 2.458 35 V HA 0.027 4.147 4.120 0.000 0.000 0.287 35 V C 1.028 177.062 176.094 -0.100 0.000 1.009 35 V CA 1.048 63.270 62.300 -0.130 0.000 1.091 35 V CB 0.550 32.319 31.823 -0.090 0.000 0.960 35 V HN 0.868 nan 8.190 nan 0.000 0.476 36 A N 4.214 126.975 122.820 -0.099 0.000 2.044 36 A HA 0.729 5.049 4.320 0.000 0.000 0.213 36 A C 0.966 178.521 177.584 -0.049 0.000 1.169 36 A CA 0.890 52.882 52.037 -0.075 0.000 0.724 36 A CB 0.183 19.133 19.000 -0.084 0.000 0.840 36 A HN 1.338 nan 8.150 nan 0.000 0.463 37 A N -1.992 120.802 122.820 -0.043 0.000 2.567 37 A HA 0.541 4.861 4.320 0.000 0.000 0.291 37 A C -1.656 175.930 177.584 0.003 0.000 1.048 37 A CA -0.245 51.783 52.037 -0.015 0.000 0.661 37 A CB 0.546 19.546 19.000 -0.001 0.000 1.288 37 A HN 0.577 nan 8.150 nan 0.000 0.424 38 V N 1.917 121.844 119.914 0.021 0.000 2.385 38 V HA 0.279 4.399 4.120 0.000 0.000 0.277 38 V C -0.398 175.729 176.094 0.055 0.000 1.012 38 V CA -0.086 62.237 62.300 0.038 0.000 0.832 38 V CB 1.010 32.848 31.823 0.025 0.000 1.028 38 V HN 0.673 nan 8.190 nan 0.000 0.436 39 L N 4.591 125.864 121.223 0.082 0.000 2.451 39 L HA 0.142 4.482 4.340 0.000 0.000 0.272 39 L C 1.584 178.504 176.870 0.084 0.000 1.258 39 L CA 0.217 55.116 54.840 0.098 0.000 1.132 39 L CB -0.420 41.716 42.059 0.129 0.000 1.361 39 L HN 0.808 nan 8.230 nan 0.000 0.438 40 T N -2.151 112.445 114.554 0.070 0.000 3.014 40 T HA 0.219 4.569 4.350 0.000 0.000 0.250 40 T C 0.348 175.089 174.700 0.069 0.000 1.060 40 T CA -0.029 62.106 62.100 0.059 0.000 1.040 40 T CB 0.278 69.172 68.868 0.042 0.000 0.971 40 T HN 0.571 nan 8.240 nan 0.000 0.497 41 E N -0.886 119.366 120.200 0.087 0.000 2.422 41 E HA 0.489 4.839 4.350 0.000 0.000 0.280 41 E C -2.170 174.535 176.600 0.174 0.000 1.091 41 E CA -1.086 55.383 56.400 0.115 0.000 0.849 41 E CB 0.005 29.748 29.700 0.073 0.000 1.353 41 E HN 0.230 nan 8.360 nan 0.000 0.449 42 W N 2.384 123.690 121.300 0.009 0.000 2.411 42 W HA 0.400 5.060 4.660 0.001 0.000 0.317 42 W C -0.343 176.180 176.519 0.006 0.000 1.030 42 W CA -0.298 57.052 57.345 0.008 0.000 1.239 42 W CB 1.139 30.604 29.460 0.008 0.000 1.304 42 W HN 0.672 nan 8.180 nan 0.000 0.437 43 Q N 4.553 124.015 119.800 -0.564 0.000 2.434 43 Q HA -0.267 4.073 4.340 0.000 0.000 0.299 43 Q C 1.219 177.096 176.000 -0.205 0.000 1.286 43 Q CA 1.508 56.996 55.803 -0.525 0.000 0.872 43 Q CB -1.450 26.737 28.738 -0.919 0.000 1.193 43 Q HN 1.233 nan 8.270 nan 0.000 0.466 44 G N -0.430 108.311 108.800 -0.098 0.000 2.241 44 G HA2 -0.328 3.632 3.960 0.000 0.000 0.244 44 G HA3 -0.328 3.632 3.960 0.000 0.000 0.244 44 G C 0.064 174.979 174.900 0.025 0.000 0.998 44 G CA 0.185 45.266 45.100 -0.032 0.000 0.621 44 G HN 0.335 nan 8.290 nan 0.000 0.519 45 R N 1.463 122.009 120.500 0.078 0.000 2.221 45 R HA 0.461 4.801 4.340 0.000 0.000 0.327 45 R C -2.644 173.728 176.300 0.120 0.000 1.033 45 R CA -1.801 54.369 56.100 0.116 0.000 0.887 45 R CB 0.877 31.288 30.300 0.185 0.000 1.057 45 R HN 0.119 nan 8.270 nan 0.000 0.455 46 P HA -0.044 nan 4.420 nan 0.000 0.264 46 P C -0.450 176.896 177.300 0.075 0.000 1.193 46 P CA 0.374 63.515 63.100 0.069 0.000 0.763 46 P CB 0.416 32.144 31.700 0.047 0.000 0.810 47 I N -0.662 119.954 120.570 0.077 0.000 2.797 47 I HA 0.567 4.737 4.170 0.000 0.000 0.307 47 I C 0.354 176.496 176.117 0.042 0.000 1.033 47 I CA -0.890 60.448 61.300 0.063 0.000 1.071 47 I CB 2.509 40.559 38.000 0.085 0.000 1.255 47 I HN 0.154 nan 8.210 nan 0.000 0.445 48 S N 2.058 117.772 115.700 0.024 0.000 2.537 48 S HA 0.552 5.022 4.470 0.000 0.000 0.246 48 S C 0.552 175.159 174.600 0.012 0.000 1.036 48 S CA -0.397 57.813 58.200 0.017 0.000 1.041 48 S CB -0.262 62.942 63.200 0.007 0.000 0.799 48 S HN 0.919 nan 8.310 nan 0.000 0.456 49 A N 2.781 125.612 122.820 0.019 0.000 2.546 49 A HA 0.301 4.621 4.320 0.000 0.000 0.243 49 A C 1.217 178.814 177.584 0.021 0.000 1.063 49 A CA -0.176 51.867 52.037 0.011 0.000 0.757 49 A CB -0.050 18.969 19.000 0.032 0.000 0.991 49 A HN 0.697 nan 8.150 nan 0.000 0.503 50 N N 1.916 120.620 118.700 0.006 0.000 2.336 50 N HA 0.063 4.803 4.740 0.000 0.000 0.189 50 N C -0.306 175.226 175.510 0.036 0.000 1.113 50 N CA 0.448 53.509 53.050 0.018 0.000 0.858 50 N CB -0.047 38.443 38.487 0.006 0.000 0.970 50 N HN 0.502 nan 8.380 nan 0.000 0.471 51 L N 0.900 122.149 121.223 0.044 0.000 2.551 51 L HA 0.375 4.715 4.340 0.000 0.000 0.248 51 L C -1.716 175.255 176.870 0.168 0.000 1.509 51 L CA -1.144 53.753 54.840 0.095 0.000 0.842 51 L CB 1.880 43.969 42.059 0.050 0.000 1.087 51 L HN -0.118 nan 8.230 nan 0.000 0.512 52 P HA -0.094 nan 4.420 nan 0.000 0.221 52 P C 0.645 178.034 177.300 0.149 0.000 1.150 52 P CA 0.840 64.027 63.100 0.146 0.000 0.800 52 P CB 0.449 32.207 31.700 0.097 0.000 0.787 53 V N 2.608 122.617 119.914 0.159 0.000 2.370 53 V HA 0.057 4.177 4.120 0.000 0.000 0.257 53 V C 0.648 176.824 176.094 0.136 0.000 1.064 53 V CA -0.527 61.852 62.300 0.131 0.000 0.975 53 V CB -0.030 31.874 31.823 0.135 0.000 1.067 53 V HN -0.048 nan 8.190 nan 0.000 0.485 54 L N 7.867 129.088 121.223 -0.004 0.000 2.278 54 L HA 0.522 4.862 4.340 0.000 0.000 0.287 54 L C -0.188 176.632 176.870 -0.084 0.000 1.072 54 L CA 0.514 55.252 54.840 -0.171 0.000 0.819 54 L CB 1.215 43.106 42.059 -0.281 0.000 1.176 54 L HN 0.391 nan 8.230 nan 0.000 0.435 55 V N 5.421 125.327 119.914 -0.013 0.000 2.555 55 V HA 0.486 4.607 4.120 0.000 0.000 0.302 55 V C -0.132 175.795 176.094 -0.278 0.000 1.038 55 V CA -0.908 61.283 62.300 -0.181 0.000 0.887 55 V CB 1.739 33.380 31.823 -0.303 0.000 0.991 55 V HN 0.642 nan 8.190 nan 0.000 0.434 56 K N 4.095 124.278 120.400 -0.363 0.000 2.235 56 K HA 0.646 4.966 4.320 0.000 0.000 0.266 56 K C -1.321 175.072 176.600 -0.344 0.000 0.980 56 K CA -0.221 55.922 56.287 -0.239 0.000 0.849 56 K CB 1.483 33.911 32.500 -0.120 0.000 1.098 56 K HN 0.424 nan 8.250 nan 0.000 0.445 57 F N 0.547 120.515 119.950 0.031 0.000 2.585 57 F HA 0.295 4.822 4.527 0.000 0.000 0.350 57 F C 1.056 176.928 175.800 0.120 0.000 1.074 57 F CA -1.087 56.986 58.000 0.122 0.000 1.032 57 F CB 0.644 39.815 39.000 0.285 0.000 1.330 57 F HN 0.422 nan 8.300 nan 0.000 0.495 58 E N -0.236 120.163 120.200 0.332 0.000 2.421 58 E HA 0.176 4.526 4.350 0.000 0.000 0.253 58 E C -0.508 176.215 176.600 0.205 0.000 1.277 58 E CA 0.275 56.796 56.400 0.203 0.000 0.968 58 E CB 0.244 30.037 29.700 0.156 0.000 1.040 58 E HN 0.510 nan 8.360 nan 0.000 0.512 59 Q N 0.104 119.980 119.800 0.127 0.000 2.493 59 Q HA -0.298 4.042 4.340 0.000 0.000 0.260 59 Q C -0.462 175.597 176.000 0.100 0.000 0.905 59 Q CA 0.815 56.671 55.803 0.089 0.000 1.140 59 Q CB -1.588 27.187 28.738 0.061 0.000 1.435 59 Q HN 0.684 nan 8.270 nan 0.000 0.581 60 R N -0.494 120.076 120.500 0.116 0.000 3.264 60 R HA -0.188 4.152 4.340 0.000 0.000 0.251 60 R C -1.506 174.894 176.300 0.167 0.000 0.971 60 R CA 1.011 57.176 56.100 0.109 0.000 0.658 60 R CB -1.409 28.935 30.300 0.073 0.000 1.095 60 R HN 0.318 nan 8.270 nan 0.000 0.443 61 F N 1.610 121.570 119.950 0.017 0.000 2.556 61 F HA 0.602 5.129 4.527 -0.000 0.000 0.314 61 F C -0.934 174.969 175.800 0.170 0.000 1.106 61 F CA -0.712 57.276 58.000 -0.020 0.000 0.911 61 F CB 1.231 40.089 39.000 -0.237 0.000 1.190 61 F HN 0.164 nan 8.300 nan 0.000 0.448 62 K N 4.638 124.645 120.400 -0.654 0.000 2.512 62 K HA 0.988 5.309 4.320 0.000 0.000 0.263 62 K C -2.154 174.166 176.600 -0.467 0.000 0.966 62 K CA -1.116 54.945 56.287 -0.376 0.000 0.851 62 K CB 2.243 34.662 32.500 -0.134 0.000 1.395 62 K HN 0.881 nan 8.250 nan 0.000 0.440 63 A N 1.262 124.031 122.820 -0.085 0.000 2.606 63 A HA 0.571 4.891 4.320 0.000 0.000 0.293 63 A C -1.872 175.666 177.584 -0.075 0.000 1.082 63 A CA -0.861 51.172 52.037 -0.005 0.000 0.685 63 A CB 0.968 19.937 19.000 -0.052 0.000 1.284 63 A HN 0.804 nan 8.150 nan 0.000 0.408 64 H N -0.584 118.339 119.070 -0.245 0.000 2.472 64 H HA 0.771 5.327 4.556 0.001 0.000 0.335 64 H C -1.099 173.978 175.328 -0.417 0.000 1.136 64 H CA 0.161 56.124 56.048 -0.141 0.000 1.264 64 H CB 0.896 30.608 29.762 -0.082 0.000 1.486 64 H HN 0.494 nan 8.280 nan 0.000 0.517 65 F N -0.572 119.481 119.950 0.171 0.000 2.643 65 F HA 0.504 5.031 4.527 0.000 0.000 0.314 65 F C 0.117 175.972 175.800 0.092 0.000 1.096 65 F CA -1.146 56.928 58.000 0.125 0.000 0.953 65 F CB 1.449 40.514 39.000 0.110 0.000 1.345 65 F HN 0.255 nan 8.300 nan 0.000 0.468 66 R N 1.159 121.827 120.500 0.281 0.000 2.500 66 R HA 0.324 4.664 4.340 0.000 0.000 0.277 66 R C -1.926 174.467 176.300 0.155 0.000 1.026 66 R CA -1.465 54.735 56.100 0.168 0.000 1.058 66 R CB 0.602 30.975 30.300 0.122 0.000 1.078 66 R HN 0.248 nan 8.270 nan 0.000 0.509 67 P HA -0.231 nan 4.420 nan 0.000 0.216 67 P C 0.312 177.643 177.300 0.053 0.000 1.154 67 P CA 1.555 64.694 63.100 0.065 0.000 0.865 67 P CB 0.091 31.819 31.700 0.047 0.000 0.789 68 D N -0.706 119.729 120.400 0.059 0.000 2.350 68 D HA -0.158 4.482 4.640 0.000 0.000 0.216 68 D C 1.305 177.638 176.300 0.056 0.000 0.968 68 D CA 0.909 54.937 54.000 0.048 0.000 0.894 68 D CB -0.977 39.850 40.800 0.045 0.000 0.909 68 D HN 0.282 nan 8.370 nan 0.000 0.520 69 E N -0.139 120.116 120.200 0.091 0.000 2.435 69 E HA 0.071 4.421 4.350 0.000 0.000 0.195 69 E C 0.452 177.068 176.600 0.025 0.000 1.029 69 E CA 0.241 56.709 56.400 0.113 0.000 0.865 69 E CB 0.602 30.461 29.700 0.265 0.000 0.833 69 E HN 0.392 nan 8.360 nan 0.000 0.510 70 V N -2.262 117.633 119.914 -0.032 0.000 3.001 70 V HA 0.629 4.750 4.120 0.000 0.000 0.314 70 V C -0.347 175.708 176.094 -0.065 0.000 1.099 70 V CA -0.822 61.410 62.300 -0.113 0.000 0.989 70 V CB 2.152 33.832 31.823 -0.239 0.000 1.040 70 V HN -0.200 nan 8.190 nan 0.000 0.434 71 T N 3.256 117.770 114.554 -0.068 0.000 2.893 71 T HA 0.600 4.951 4.350 0.000 0.000 0.293 71 T C -0.376 174.294 174.700 -0.051 0.000 1.027 71 T CA -0.537 61.536 62.100 -0.044 0.000 0.988 71 T CB 1.502 70.353 68.868 -0.028 0.000 1.043 71 T HN 0.753 nan 8.240 nan 0.000 0.461 72 L N 3.189 124.387 121.223 -0.041 0.000 2.490 72 L HA 0.303 4.643 4.340 0.000 0.000 0.274 72 L C 0.422 177.272 176.870 -0.034 0.000 1.201 72 L CA -0.094 54.721 54.840 -0.041 0.000 0.869 72 L CB 0.039 42.079 42.059 -0.032 0.000 1.123 72 L HN 0.497 nan 8.230 nan 0.000 0.484 73 I N 0.000 120.549 120.570 -0.036 0.000 2.984 73 I HA 0.000 4.170 4.170 0.000 0.000 0.288 73 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 73 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 73 I HN 0.000 nan 8.210 nan 0.000 0.494