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 2drk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPGIQVKAL YDYDAQTGDE LTFKEGDTII VHQKDPAGWW EGELNGKRGW DATA SEQUENCE VPANYVQDI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.894 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 2 S N 0.013 115.705 115.700 -0.015 0.000 2.573 2 S HA 0.373 4.848 4.470 0.007 0.000 0.277 2 S C -1.277 173.314 174.600 -0.016 0.000 1.346 2 S CA -0.109 58.081 58.200 -0.017 0.000 1.034 2 S CB 1.259 64.442 63.200 -0.028 0.000 0.879 2 S HN 0.376 nan 8.310 nan 0.000 0.528 3 P HA 0.188 nan 4.420 nan 0.000 0.225 3 P C 0.621 177.917 177.300 -0.006 0.000 1.148 3 P CA 1.164 64.276 63.100 0.020 0.000 0.779 3 P CB -0.290 31.446 31.700 0.061 0.000 0.780 4 G N -1.540 107.210 108.800 -0.083 0.000 2.619 4 G HA2 0.463 4.428 3.960 0.007 0.000 0.305 4 G HA3 0.463 4.428 3.960 0.007 0.000 0.305 4 G C -1.560 173.267 174.900 -0.122 0.000 1.330 4 G CA -0.806 44.209 45.100 -0.142 0.000 0.789 4 G HN -0.105 nan 8.290 nan 0.000 0.487 5 I N 1.398 121.888 120.570 -0.133 0.000 2.494 5 I HA 0.140 4.314 4.170 0.007 0.000 0.289 5 I C 0.564 176.632 176.117 -0.083 0.000 1.106 5 I CA 0.376 61.620 61.300 -0.094 0.000 1.369 5 I CB 0.852 38.792 38.000 -0.100 0.000 1.410 5 I HN 0.242 nan 8.210 nan 0.000 0.523 6 Q N 6.174 125.939 119.800 -0.059 0.000 2.279 6 Q HA 0.541 4.885 4.340 0.007 0.000 0.256 6 Q C -0.574 175.410 176.000 -0.027 0.000 0.937 6 Q CA -0.569 55.205 55.803 -0.048 0.000 0.933 6 Q CB 1.827 30.541 28.738 -0.041 0.000 1.189 6 Q HN 0.637 nan 8.270 nan 0.000 0.417 7 V N -0.625 119.275 119.914 -0.024 0.000 2.962 7 V HA 0.582 4.706 4.120 0.007 0.000 0.313 7 V C -0.861 175.205 176.094 -0.047 0.000 1.099 7 V CA -1.279 61.014 62.300 -0.012 0.000 0.971 7 V CB 2.195 34.041 31.823 0.040 0.000 1.028 7 V HN 0.472 nan 8.190 nan 0.000 0.430 8 K N 2.356 122.726 120.400 -0.049 0.000 2.172 8 K HA 0.713 5.037 4.320 0.007 0.000 0.276 8 K C 0.204 176.747 176.600 -0.096 0.000 1.013 8 K CA 0.060 56.308 56.287 -0.066 0.000 0.913 8 K CB 1.716 34.183 32.500 -0.054 0.000 1.055 8 K HN 1.158 nan 8.250 nan 0.000 0.461 9 A N 3.930 126.686 122.820 -0.106 0.000 2.450 9 A HA 0.186 4.510 4.320 0.007 0.000 0.255 9 A C 1.157 178.701 177.584 -0.065 0.000 1.096 9 A CA -0.149 51.842 52.037 -0.077 0.000 0.778 9 A CB -0.032 18.965 19.000 -0.005 0.000 1.031 9 A HN 0.785 nan 8.150 nan 0.000 0.494 10 L N 1.190 122.304 121.223 -0.182 0.000 2.416 10 L HA 0.148 4.492 4.340 0.007 0.000 0.216 10 L C -0.446 175.971 176.870 -0.754 0.000 1.098 10 L CA 0.585 55.082 54.840 -0.572 0.000 0.840 10 L CB -0.296 41.179 42.059 -0.972 0.000 0.981 10 L HN 0.786 nan 8.230 nan 0.000 0.462 11 Y N -2.268 118.116 120.300 0.139 0.000 2.597 11 Y HA 0.354 4.911 4.550 0.013 0.000 0.340 11 Y C -0.583 175.517 175.900 0.333 0.000 1.097 11 Y CA -1.982 56.199 58.100 0.134 0.000 1.037 11 Y CB 0.512 38.920 38.460 -0.085 0.000 1.305 11 Y HN -0.222 nan 8.280 nan 0.000 0.463 12 D N 0.896 121.522 120.400 0.377 0.000 2.414 12 D HA 0.108 4.752 4.640 0.007 0.000 0.242 12 D C -1.238 175.194 176.300 0.219 0.000 1.129 12 D CA 0.656 54.798 54.000 0.236 0.000 0.885 12 D CB 0.563 41.438 40.800 0.124 0.000 1.198 12 D HN 0.503 nan 8.370 nan 0.000 0.437 13 Y N 1.143 121.213 120.300 -0.383 0.000 2.386 13 Y HA 0.205 4.755 4.550 0.001 0.000 0.334 13 Y C -1.420 174.198 175.900 -0.469 0.000 1.002 13 Y CA -0.967 56.801 58.100 -0.554 0.000 1.068 13 Y CB 1.497 39.270 38.460 -1.144 0.000 1.203 13 Y HN 0.160 nan 8.280 nan 0.000 0.443 14 D N 5.245 125.056 120.400 -0.982 0.000 2.329 14 D HA 0.433 5.077 4.640 0.007 0.000 0.232 14 D C -0.326 175.412 176.300 -0.936 0.000 1.088 14 D CA -0.103 53.476 54.000 -0.702 0.000 0.835 14 D CB 1.705 42.270 40.800 -0.393 0.000 1.078 14 D HN 0.794 nan 8.370 nan 0.000 0.495 15 A N 2.618 125.154 122.820 -0.474 0.000 2.567 15 A HA -0.041 4.284 4.320 0.007 0.000 0.240 15 A C 1.034 178.531 177.584 -0.145 0.000 1.053 15 A CA 0.293 52.233 52.037 -0.160 0.000 0.755 15 A CB 0.385 19.402 19.000 0.029 0.000 0.978 15 A HN 0.403 nan 8.150 nan 0.000 0.507 16 Q N 0.398 120.174 119.800 -0.039 0.000 2.247 16 Q HA 0.100 4.444 4.340 0.007 0.000 0.211 16 Q C 0.608 176.597 176.000 -0.018 0.000 0.861 16 Q CA 1.065 56.848 55.803 -0.033 0.000 0.949 16 Q CB 0.439 29.180 28.738 0.005 0.000 1.115 16 Q HN 0.995 nan 8.270 nan 0.000 0.507 17 T N -5.215 109.340 114.554 0.003 0.000 2.865 17 T HA 0.552 4.906 4.350 0.007 0.000 0.294 17 T C 0.999 175.720 174.700 0.035 0.000 1.119 17 T CA -0.213 61.889 62.100 0.003 0.000 1.007 17 T CB 1.511 70.368 68.868 -0.017 0.000 1.225 17 T HN -0.029 nan 8.240 nan 0.000 0.515 18 G N -0.321 108.499 108.800 0.032 0.000 2.509 18 G HA2 0.010 3.974 3.960 0.007 0.000 0.218 18 G HA3 0.010 3.974 3.960 0.007 0.000 0.218 18 G C 0.622 175.562 174.900 0.067 0.000 1.124 18 G CA 0.535 45.660 45.100 0.042 0.000 0.776 18 G HN 0.816 nan 8.290 nan 0.000 0.547 19 D N -0.405 120.052 120.400 0.096 0.000 2.349 19 D HA 0.174 4.818 4.640 0.007 0.000 0.214 19 D C 0.758 177.190 176.300 0.220 0.000 1.063 19 D CA -0.000 54.080 54.000 0.133 0.000 0.847 19 D CB 0.486 41.393 40.800 0.179 0.000 0.933 19 D HN 0.382 nan 8.370 nan 0.000 0.513 20 E N 0.265 120.598 120.200 0.223 0.000 2.283 20 E HA 0.393 4.747 4.350 0.007 0.000 0.267 20 E C -0.289 176.484 176.600 0.289 0.000 1.045 20 E CA -0.617 55.974 56.400 0.318 0.000 0.884 20 E CB 1.814 31.715 29.700 0.335 0.000 1.106 20 E HN 0.057 nan 8.360 nan 0.000 0.408 21 L N 1.422 122.878 121.223 0.389 0.000 2.334 21 L HA 0.297 4.641 4.340 0.007 0.000 0.277 21 L C 0.164 177.275 176.870 0.402 0.000 1.075 21 L CA -0.450 54.617 54.840 0.379 0.000 0.804 21 L CB 1.298 43.622 42.059 0.441 0.000 1.174 21 L HN 0.464 nan 8.230 nan 0.000 0.438 22 T N 3.355 118.051 114.554 0.236 0.000 2.837 22 T HA 0.649 5.003 4.350 0.007 0.000 0.285 22 T C -0.552 174.274 174.700 0.210 0.000 0.984 22 T CA -0.150 61.991 62.100 0.068 0.000 1.049 22 T CB 0.624 69.491 68.868 -0.001 0.000 0.947 22 T HN 0.402 nan 8.240 nan 0.000 0.472 23 F N -0.214 119.833 119.950 0.161 0.000 2.745 23 F HA 0.761 5.298 4.527 0.017 0.000 0.316 23 F C -1.090 174.797 175.800 0.145 0.000 1.155 23 F CA -1.503 56.583 58.000 0.143 0.000 0.937 23 F CB 1.327 40.421 39.000 0.156 0.000 1.361 23 F HN 0.182 nan 8.300 nan 0.000 0.472 24 K N 0.454 121.095 120.400 0.401 0.000 2.328 24 K HA 0.267 4.592 4.320 0.007 0.000 0.246 24 K C -1.040 175.748 176.600 0.313 0.000 0.955 24 K CA -1.045 55.404 56.287 0.271 0.000 0.817 24 K CB 2.405 34.999 32.500 0.156 0.000 1.208 24 K HN 0.848 nan 8.250 nan 0.000 0.432 25 E N 0.264 120.604 120.200 0.233 0.000 2.608 25 E HA -0.129 4.225 4.350 0.007 0.000 0.259 25 E C 0.584 177.238 176.600 0.090 0.000 0.951 25 E CA 1.458 57.942 56.400 0.140 0.000 0.945 25 E CB 0.019 29.764 29.700 0.074 0.000 0.916 25 E HN 0.789 nan 8.360 nan 0.000 0.477 26 G N 4.043 112.872 108.800 0.049 0.000 2.217 26 G HA2 -0.232 3.732 3.960 0.007 0.000 0.246 26 G HA3 -0.232 3.732 3.960 0.007 0.000 0.246 26 G C 0.027 174.946 174.900 0.031 0.000 0.990 26 G CA 0.101 45.217 45.100 0.025 0.000 0.627 26 G HN 0.669 nan 8.290 nan 0.000 0.522 27 D N 1.312 121.750 120.400 0.063 0.000 2.423 27 D HA 0.392 5.036 4.640 0.007 0.000 0.238 27 D C 0.386 176.676 176.300 -0.016 0.000 1.142 27 D CA 0.878 54.906 54.000 0.046 0.000 0.884 27 D CB 0.800 41.663 40.800 0.104 0.000 1.199 27 D HN 0.106 nan 8.370 nan 0.000 0.438 28 T N 3.471 118.015 114.554 -0.016 0.000 2.738 28 T HA 0.284 4.638 4.350 0.007 0.000 0.298 28 T C 0.360 175.028 174.700 -0.054 0.000 0.962 28 T CA -0.647 61.431 62.100 -0.038 0.000 0.972 28 T CB 0.443 69.298 68.868 -0.022 0.000 0.928 28 T HN 0.118 nan 8.240 nan 0.000 0.474 29 I N 4.245 124.759 120.570 -0.093 0.000 2.353 29 I HA 0.359 4.533 4.170 0.007 0.000 0.293 29 I C 0.446 176.517 176.117 -0.076 0.000 0.992 29 I CA -1.108 60.133 61.300 -0.098 0.000 1.268 29 I CB 1.056 38.952 38.000 -0.173 0.000 1.387 29 I HN 0.573 nan 8.210 nan 0.000 0.478 30 I N 6.319 126.836 120.570 -0.089 0.000 2.337 30 I HA 0.161 4.336 4.170 0.007 0.000 0.291 30 I C 0.019 175.987 176.117 -0.248 0.000 1.046 30 I CA -0.467 60.727 61.300 -0.177 0.000 1.324 30 I CB 1.006 38.876 38.000 -0.217 0.000 1.409 30 I HN 0.167 nan 8.210 nan 0.000 0.494 31 V N 6.979 126.771 119.914 -0.204 0.000 2.406 31 V HA 0.113 4.237 4.120 0.007 0.000 0.272 31 V C 0.934 176.851 176.094 -0.296 0.000 1.043 31 V CA -0.255 61.955 62.300 -0.149 0.000 0.915 31 V CB 0.764 32.562 31.823 -0.041 0.000 0.988 31 V HN 0.690 nan 8.190 nan 0.000 0.466 32 H N 2.443 121.485 119.070 -0.047 0.000 2.418 32 H HA 0.269 4.833 4.556 0.013 0.000 0.300 32 H C 0.178 175.440 175.328 -0.109 0.000 1.041 32 H CA 0.585 56.590 56.048 -0.073 0.000 1.364 32 H CB 0.854 30.577 29.762 -0.066 0.000 1.439 32 H HN 0.525 nan 8.280 nan 0.000 0.540 33 Q N 0.534 120.325 119.800 -0.014 0.000 2.345 33 Q HA 0.281 4.625 4.340 0.007 0.000 0.275 33 Q C -0.576 175.236 176.000 -0.313 0.000 1.063 33 Q CA -0.446 55.285 55.803 -0.119 0.000 0.819 33 Q CB 2.587 31.309 28.738 -0.027 0.000 1.356 33 Q HN 0.141 nan 8.270 nan 0.000 0.418 34 K N 1.801 121.866 120.400 -0.558 0.000 2.518 34 K HA 0.205 4.529 4.320 0.007 0.000 0.244 34 K C -0.908 175.502 176.600 -0.316 0.000 1.232 34 K CA -0.214 55.403 56.287 -1.117 0.000 1.189 34 K CB 0.003 31.836 32.500 -1.111 0.000 1.737 34 K HN 0.451 nan 8.250 nan 0.000 0.333 35 D N 3.213 123.643 120.400 0.049 0.000 2.423 35 D HA 0.002 4.646 4.640 0.007 0.000 0.238 35 D C -2.071 174.413 176.300 0.307 0.000 1.142 35 D CA -0.768 53.380 54.000 0.246 0.000 0.884 35 D CB 0.275 41.341 40.800 0.443 0.000 1.199 35 D HN 0.200 nan 8.370 nan 0.000 0.438 36 P HA 0.208 nan 4.420 nan 0.000 0.271 36 P C -0.252 177.159 177.300 0.186 0.000 1.218 36 P CA -0.189 63.022 63.100 0.185 0.000 0.780 36 P CB 1.243 33.015 31.700 0.119 0.000 0.901 37 A N 1.139 124.051 122.820 0.154 0.000 3.974 37 A HA 0.151 4.475 4.320 0.007 0.000 0.197 37 A C 1.243 178.902 177.584 0.125 0.000 1.204 37 A CA 0.995 53.104 52.037 0.120 0.000 1.540 37 A CB -2.215 16.844 19.000 0.098 0.000 0.900 37 A HN 1.159 nan 8.150 nan 0.000 0.773 38 G N -3.297 105.554 108.800 0.084 0.000 2.213 38 G HA2 -0.259 3.705 3.960 0.007 0.000 0.236 38 G HA3 -0.259 3.705 3.960 0.007 0.000 0.236 38 G C -0.174 174.498 174.900 -0.381 0.000 0.991 38 G CA 0.506 45.514 45.100 -0.154 0.000 0.629 38 G HN 1.484 nan 8.290 nan 0.000 0.517 39 W N 0.101 121.394 121.300 -0.011 0.000 2.600 39 W HA 0.774 5.436 4.660 0.003 0.000 0.325 39 W C -0.549 176.285 176.519 0.524 0.000 1.034 39 W CA -1.245 56.144 57.345 0.073 0.000 1.226 39 W CB 0.899 30.251 29.460 -0.181 0.000 1.379 39 W HN 0.053 nan 8.180 nan 0.000 0.466 40 W N 1.720 123.322 121.300 0.504 0.000 2.578 40 W HA 0.392 5.049 4.660 -0.005 0.000 0.346 40 W C 0.033 176.802 176.519 0.417 0.000 1.075 40 W CA -1.939 55.651 57.345 0.407 0.000 1.233 40 W CB 0.775 30.347 29.460 0.186 0.000 1.358 40 W HN 0.260 nan 8.180 nan 0.000 0.574 41 E N 1.096 121.525 120.200 0.381 0.000 2.129 41 E HA 0.446 4.801 4.350 0.007 0.000 0.283 41 E C 0.478 177.172 176.600 0.157 0.000 1.080 41 E CA 0.062 56.483 56.400 0.035 0.000 0.867 41 E CB 0.657 30.287 29.700 -0.116 0.000 1.056 41 E HN 0.518 nan 8.360 nan 0.000 0.404 42 G N 2.594 111.488 108.800 0.157 0.000 3.042 42 G HA2 0.497 4.461 3.960 0.007 0.000 0.278 42 G HA3 0.497 4.461 3.960 0.007 0.000 0.278 42 G C -1.181 173.822 174.900 0.172 0.000 1.371 42 G CA -0.433 44.761 45.100 0.157 0.000 1.009 42 G HN 0.450 nan 8.290 nan 0.000 0.523 43 E N -1.180 119.087 120.200 0.111 0.000 2.335 43 E HA 0.514 4.868 4.350 0.007 0.000 0.280 43 E C -2.302 174.339 176.600 0.068 0.000 0.918 43 E CA -0.694 55.780 56.400 0.122 0.000 0.765 43 E CB 2.550 32.381 29.700 0.218 0.000 1.218 43 E HN 0.400 nan 8.360 nan 0.000 0.425 44 L N 4.332 125.604 121.223 0.083 0.000 2.493 44 L HA 0.471 4.815 4.340 0.007 0.000 0.265 44 L C -1.135 175.782 176.870 0.077 0.000 0.954 44 L CA -0.223 54.662 54.840 0.075 0.000 0.844 44 L CB 1.713 43.834 42.059 0.103 0.000 1.302 44 L HN 0.695 nan 8.230 nan 0.000 0.405 45 N N 4.116 122.853 118.700 0.061 0.000 2.716 45 N HA -0.200 4.544 4.740 0.007 0.000 0.250 45 N C 0.956 176.496 175.510 0.050 0.000 1.033 45 N CA 1.617 54.699 53.050 0.054 0.000 0.727 45 N CB -1.139 37.385 38.487 0.062 0.000 0.950 45 N HN 1.390 nan 8.380 nan 0.000 0.541 46 G N -1.288 107.541 108.800 0.048 0.000 2.176 46 G HA2 -0.358 3.606 3.960 0.007 0.000 0.253 46 G HA3 -0.358 3.606 3.960 0.007 0.000 0.253 46 G C -0.016 174.908 174.900 0.039 0.000 0.979 46 G CA 0.750 45.873 45.100 0.040 0.000 0.641 46 G HN 0.666 nan 8.290 nan 0.000 0.530 47 K N 0.362 120.793 120.400 0.052 0.000 2.244 47 K HA 0.577 4.901 4.320 0.007 0.000 0.260 47 K C 0.224 176.857 176.600 0.055 0.000 0.951 47 K CA -0.990 55.326 56.287 0.049 0.000 0.826 47 K CB 0.862 33.399 32.500 0.062 0.000 1.108 47 K HN 0.206 nan 8.250 nan 0.000 0.433 48 R N 2.256 122.769 120.500 0.022 0.000 2.349 48 R HA 0.490 4.834 4.340 0.007 0.000 0.299 48 R C -0.663 175.622 176.300 -0.026 0.000 1.027 48 R CA -0.126 55.973 56.100 -0.002 0.000 0.958 48 R CB 1.161 31.420 30.300 -0.068 0.000 1.047 48 R HN 0.865 nan 8.270 nan 0.000 0.468 49 G N 2.831 111.615 108.800 -0.027 0.000 2.506 49 G HA2 0.204 4.168 3.960 0.007 0.000 0.292 49 G HA3 0.204 4.168 3.960 0.007 0.000 0.292 49 G C -1.924 172.986 174.900 0.016 0.000 1.425 49 G CA -1.003 44.071 45.100 -0.043 0.000 0.788 49 G HN 0.561 nan 8.290 nan 0.000 0.490 50 W N -0.102 121.313 121.300 0.191 0.000 2.218 50 W HA 0.513 5.177 4.660 0.006 0.000 0.326 50 W C 0.109 176.871 176.519 0.405 0.000 1.276 50 W CA -0.396 57.122 57.345 0.288 0.000 1.210 50 W CB 1.569 31.144 29.460 0.193 0.000 1.143 50 W HN 0.216 nan 8.180 nan 0.000 0.563 51 V N 4.921 125.250 119.914 0.691 0.000 2.588 51 V HA 0.344 4.468 4.120 0.007 0.000 0.304 51 V C -2.006 174.142 176.094 0.091 0.000 1.042 51 V CA -2.468 60.075 62.300 0.405 0.000 0.877 51 V CB 1.986 33.936 31.823 0.213 0.000 0.996 51 V HN 0.291 nan 8.190 nan 0.000 0.425 52 P HA 0.169 nan 4.420 nan 0.000 0.276 52 P C 0.454 177.370 177.300 -0.640 0.000 1.264 52 P CA -0.027 62.397 63.100 -1.128 0.000 0.769 52 P CB 1.396 32.190 31.700 -1.510 0.000 0.840 53 A N 4.890 127.229 122.820 -0.803 0.000 2.070 53 A HA -0.201 4.124 4.320 0.007 0.000 0.220 53 A C 1.675 178.889 177.584 -0.616 0.000 1.159 53 A CA 1.481 52.879 52.037 -1.066 0.000 0.656 53 A CB -1.095 16.853 19.000 -1.754 0.000 0.800 53 A HN 0.608 nan 8.150 nan 0.000 0.453 54 N N -1.595 116.884 118.700 -0.368 0.000 2.550 54 N HA -0.101 4.643 4.740 0.007 0.000 0.186 54 N C 0.662 176.203 175.510 0.051 0.000 1.110 54 N CA 0.878 53.838 53.050 -0.150 0.000 0.912 54 N CB -0.634 37.770 38.487 -0.138 0.000 0.968 54 N HN 0.502 nan 8.380 nan 0.000 0.448 55 Y N 0.441 120.678 120.300 -0.105 0.000 2.462 55 Y HA 0.243 4.793 4.550 -0.000 0.000 0.261 55 Y C 0.994 176.920 175.900 0.042 0.000 1.146 55 Y CA -0.601 57.606 58.100 0.179 0.000 1.283 55 Y CB 0.274 38.906 38.460 0.287 0.000 1.090 55 Y HN 0.022 nan 8.280 nan 0.000 0.526 56 V N -1.756 118.153 119.914 -0.008 0.000 2.881 56 V HA 0.428 4.553 4.120 0.007 0.000 0.316 56 V C -0.134 175.911 176.094 -0.082 0.000 1.070 56 V CA -1.468 60.779 62.300 -0.088 0.000 0.976 56 V CB 1.706 33.459 31.823 -0.117 0.000 1.038 56 V HN 0.026 nan 8.190 nan 0.000 0.446 57 Q N 1.972 121.733 119.800 -0.066 0.000 2.297 57 Q HA 0.207 4.551 4.340 0.007 0.000 0.267 57 Q C -0.005 175.994 176.000 -0.001 0.000 1.006 57 Q CA 0.528 56.301 55.803 -0.050 0.000 0.896 57 Q CB 0.161 28.867 28.738 -0.052 0.000 1.186 57 Q HN 1.021 nan 8.270 nan 0.000 0.392 58 D N 0.660 121.059 120.400 -0.000 0.000 5.377 58 D HA -0.230 4.414 4.640 0.007 0.000 0.315 58 D C -0.767 175.588 176.300 0.091 0.000 2.498 58 D CA 1.572 55.594 54.000 0.038 0.000 1.245 58 D CB -0.213 40.616 40.800 0.048 0.000 1.150 58 D HN 0.636 nan 8.370 nan 0.000 1.307 59 I N 0.000 120.662 120.570 0.153 0.000 0.000 59 I HA 0.000 4.174 4.170 0.007 0.000 0.000 59 I CA 0.000 61.498 61.300 0.330 0.000 0.000 59 I CB 0.000 38.145 38.000 0.242 0.000 0.000 59 I HN 0.000 nan 8.210 nan 0.000 0.000