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 2qbf_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 V N 5.549 125.445 119.914 -0.030 0.000 2.389 2 V HA 0.884 5.004 4.120 0.000 0.000 0.264 2 V C -0.130 175.915 176.094 -0.082 0.000 1.049 2 V CA 1.134 63.383 62.300 -0.086 0.000 0.932 2 V CB 0.709 32.466 31.823 -0.110 0.000 1.011 2 V HN 0.983 nan 8.190 nan 0.000 0.475 3 T N 4.695 119.190 114.554 -0.099 0.000 2.888 3 T HA 0.674 5.024 4.350 0.000 0.000 0.288 3 T C -0.538 174.101 174.700 -0.102 0.000 1.063 3 T CA -0.850 61.205 62.100 -0.075 0.000 1.010 3 T CB 1.751 70.590 68.868 -0.047 0.000 1.214 3 T HN 0.472 nan 8.240 nan 0.000 0.533 4 I N 2.104 122.632 120.570 -0.071 0.000 2.382 4 I HA 0.522 4.692 4.170 0.000 0.000 0.285 4 I C 0.238 176.322 176.117 -0.055 0.000 1.007 4 I CA -0.879 60.380 61.300 -0.069 0.000 1.142 4 I CB 1.119 39.093 38.000 -0.043 0.000 1.289 4 I HN 0.757 nan 8.210 nan 0.000 0.453 5 R N 5.244 125.713 120.500 -0.051 0.000 3.045 5 R HA 0.905 5.245 4.340 0.000 0.000 0.245 5 R C -1.644 174.639 176.300 -0.027 0.000 1.333 5 R CA -1.074 55.000 56.100 -0.042 0.000 1.036 5 R CB 1.004 31.283 30.300 -0.034 0.000 1.340 5 R HN 0.225 nan 8.270 nan 0.000 0.488 6 L N 0.215 121.433 121.223 -0.009 0.000 2.346 6 L HA 0.795 5.135 4.340 0.000 0.000 0.274 6 L C -0.694 176.209 176.870 0.055 0.000 1.007 6 L CA -0.766 54.102 54.840 0.047 0.000 0.818 6 L CB 2.224 44.343 42.059 0.100 0.000 1.284 6 L HN 0.879 nan 8.230 nan 0.000 0.424 7 A N 2.074 124.885 122.820 -0.016 0.000 2.331 7 A HA 0.663 4.984 4.320 0.000 0.000 0.320 7 A C -0.382 176.980 177.584 -0.371 0.000 1.138 7 A CA -0.677 51.239 52.037 -0.202 0.000 0.790 7 A CB 0.850 19.639 19.000 -0.352 0.000 1.206 7 A HN 0.721 nan 8.150 nan 0.000 0.470 8 R N 1.717 122.035 120.500 -0.304 0.000 2.343 8 R HA 0.233 4.573 4.340 0.000 0.000 0.326 8 R C -0.637 175.450 176.300 -0.355 0.000 1.055 8 R CA 0.085 55.958 56.100 -0.377 0.000 0.961 8 R CB 0.013 30.173 30.300 -0.233 0.000 0.978 8 R HN 0.857 nan 8.270 nan 0.000 0.443 9 H N 2.490 121.511 119.070 -0.081 0.000 2.885 9 H HA 0.159 4.715 4.556 0.000 0.000 0.254 9 H C 1.031 176.326 175.328 -0.054 0.000 1.185 9 H CA 0.210 56.235 56.048 -0.038 0.000 1.029 9 H CB 1.226 30.989 29.762 0.001 0.000 1.743 9 H HN 0.799 nan 8.280 nan 0.000 0.632 10 G N 0.993 109.804 108.800 0.017 0.000 2.679 10 G HA2 0.401 4.361 3.960 0.000 0.000 0.185 10 G HA3 0.401 4.361 3.960 0.000 0.000 0.185 10 G C 0.104 174.981 174.900 -0.038 0.000 1.656 10 G CA 0.914 46.014 45.100 0.001 0.000 0.892 10 G HN 0.484 nan 8.290 nan 0.000 0.389 11 A N -2.616 120.174 122.820 -0.050 0.000 2.511 11 A HA 0.598 4.918 4.320 0.000 0.000 0.293 11 A C -0.633 176.928 177.584 -0.038 0.000 1.098 11 A CA -0.552 51.461 52.037 -0.041 0.000 0.643 11 A CB 0.372 19.347 19.000 -0.041 0.000 1.302 11 A HN 0.319 nan 8.150 nan 0.000 0.446 12 K N 0.598 120.982 120.400 -0.027 0.000 2.453 12 K HA 0.070 4.390 4.320 0.000 0.000 0.280 12 K C 0.025 176.614 176.600 -0.018 0.000 1.045 12 K CA 0.927 57.202 56.287 -0.020 0.000 1.059 12 K CB -0.026 32.466 32.500 -0.014 0.000 0.901 12 K HN 0.683 nan 8.250 nan 0.000 0.475 13 K N 1.554 121.944 120.400 -0.015 0.000 3.495 13 K HA -0.231 4.089 4.320 0.000 0.000 0.315 13 K C -0.392 176.200 176.600 -0.013 0.000 1.301 13 K CA 1.486 57.768 56.287 -0.009 0.000 0.985 13 K CB -0.468 32.030 32.500 -0.003 0.000 1.244 13 K HN 0.610 nan 8.250 nan 0.000 0.433 14 R N -0.206 120.279 120.500 -0.026 0.000 2.687 14 R HA 0.167 4.507 4.340 0.000 0.000 0.264 14 R C -2.674 173.597 176.300 -0.048 0.000 1.715 14 R CA -1.406 54.678 56.100 -0.026 0.000 1.633 14 R CB 1.498 31.788 30.300 -0.017 0.000 1.353 14 R HN 0.051 nan 8.270 nan 0.000 0.653 15 P HA 0.133 nan 4.420 nan 0.000 0.275 15 P C -0.632 176.573 177.300 -0.158 0.000 1.266 15 P CA -0.181 62.782 63.100 -0.228 0.000 0.793 15 P CB 0.842 32.279 31.700 -0.439 0.000 1.074 16 F N 0.075 119.752 119.950 -0.455 0.000 3.256 16 F HA 0.286 4.813 4.527 0.000 0.000 0.406 16 F C -0.938 174.705 175.800 -0.262 0.000 1.157 16 F CA -0.672 57.150 58.000 -0.296 0.000 1.278 16 F CB -0.168 38.726 39.000 -0.177 0.000 2.424 16 F HN 0.072 nan 8.300 nan 0.000 0.675 17 Y N 1.763 121.949 120.300 -0.191 0.000 2.652 17 Y HA 0.232 4.782 4.550 0.000 0.000 0.344 17 Y C 0.663 176.547 175.900 -0.027 0.000 1.254 17 Y CA 0.460 58.506 58.100 -0.090 0.000 1.480 17 Y CB 0.422 38.883 38.460 0.000 0.000 1.345 17 Y HN 0.499 nan 8.280 nan 0.000 0.617 18 Q N 1.455 121.356 119.800 0.168 0.000 2.320 18 Q HA 0.446 4.786 4.340 0.000 0.000 0.268 18 Q C -1.541 174.516 176.000 0.096 0.000 1.023 18 Q CA -0.519 55.395 55.803 0.185 0.000 0.744 18 Q CB 1.241 30.112 28.738 0.222 0.000 1.246 18 Q HN 0.578 nan 8.270 nan 0.000 0.462 19 V N 3.800 123.784 119.914 0.117 0.000 2.673 19 V HA 0.321 4.441 4.120 0.000 0.000 0.303 19 V C -0.114 175.972 176.094 -0.012 0.000 1.046 19 V CA 0.193 62.519 62.300 0.043 0.000 1.126 19 V CB 1.029 32.876 31.823 0.039 0.000 0.934 19 V HN 0.614 nan 8.190 nan 0.000 0.487 20 V N 5.677 125.557 119.914 -0.056 0.000 3.023 20 V HA 0.441 4.561 4.120 0.000 0.000 0.294 20 V C -0.795 175.247 176.094 -0.086 0.000 1.324 20 V CA -0.519 61.722 62.300 -0.099 0.000 0.979 20 V CB 2.632 34.288 31.823 -0.277 0.000 1.093 20 V HN 0.562 nan 8.190 nan 0.000 0.434 21 V N 5.908 125.752 119.914 -0.117 0.000 2.432 21 V HA 0.913 5.033 4.120 0.000 0.000 0.271 21 V C 0.600 176.571 176.094 -0.205 0.000 1.046 21 V CA 0.743 62.886 62.300 -0.260 0.000 0.945 21 V CB 0.620 32.068 31.823 -0.625 0.000 0.992 21 V HN 1.402 nan 8.190 nan 0.000 0.471 22 A N 3.646 126.368 122.820 -0.164 0.000 2.581 22 A HA 0.559 4.879 4.320 0.000 0.000 0.290 22 A C -0.933 176.595 177.584 -0.093 0.000 1.119 22 A CA -0.666 51.322 52.037 -0.083 0.000 0.670 22 A CB 1.329 20.366 19.000 0.063 0.000 1.280 22 A HN 0.686 nan 8.150 nan 0.000 0.425 23 D N 0.924 121.290 120.400 -0.056 0.000 2.339 23 D HA 0.184 4.824 4.640 0.000 0.000 0.256 23 D C 1.625 177.913 176.300 -0.020 0.000 1.214 23 D CA 0.731 54.706 54.000 -0.041 0.000 0.877 23 D CB 1.251 42.035 40.800 -0.026 0.000 1.111 23 D HN 0.657 nan 8.370 nan 0.000 0.478 24 S N 5.252 120.939 115.700 -0.023 0.000 2.393 24 S HA -0.365 4.105 4.470 0.000 0.000 0.234 24 S C 1.743 176.341 174.600 -0.002 0.000 1.064 24 S CA 1.356 59.548 58.200 -0.013 0.000 1.088 24 S CB -0.215 62.977 63.200 -0.013 0.000 0.939 24 S HN 0.597 nan 8.310 nan 0.000 0.448 25 R N 2.305 122.804 120.500 -0.001 0.000 2.096 25 R HA 0.076 4.417 4.340 0.000 0.000 0.240 25 R C 0.957 177.263 176.300 0.010 0.000 1.139 25 R CA 1.222 57.324 56.100 0.004 0.000 0.952 25 R CB -1.209 29.092 30.300 0.003 0.000 0.854 25 R HN 0.666 nan 8.270 nan 0.000 0.436 26 N N 0.515 119.222 118.700 0.012 0.000 2.294 26 N HA 0.034 4.774 4.740 0.000 0.000 0.248 26 N C -0.344 175.186 175.510 0.033 0.000 1.242 26 N CA -0.048 53.016 53.050 0.024 0.000 0.848 26 N CB 0.397 38.903 38.487 0.031 0.000 1.084 26 N HN 0.332 nan 8.380 nan 0.000 0.457 27 A N 2.106 124.950 122.820 0.040 0.000 2.492 27 A HA 0.015 4.335 4.320 0.000 0.000 0.236 27 A C 1.187 178.805 177.584 0.058 0.000 1.078 27 A CA -0.290 51.773 52.037 0.044 0.000 0.773 27 A CB 0.402 19.430 19.000 0.047 0.000 1.023 27 A HN 0.838 nan 8.150 nan 0.000 0.504 28 R N 1.874 122.402 120.500 0.047 0.000 2.235 28 R HA -0.190 4.150 4.340 0.000 0.000 0.222 28 R C 0.908 177.245 176.300 0.061 0.000 1.095 28 R CA 2.235 58.360 56.100 0.041 0.000 0.863 28 R CB -1.177 29.140 30.300 0.029 0.000 0.824 28 R HN 0.747 nan 8.270 nan 0.000 0.432 29 N N 1.299 120.043 118.700 0.073 0.000 2.571 29 N HA 0.032 4.773 4.740 0.000 0.000 0.189 29 N C 0.901 176.547 175.510 0.227 0.000 1.154 29 N CA 0.988 54.132 53.050 0.158 0.000 0.907 29 N CB -0.142 38.468 38.487 0.205 0.000 0.977 29 N HN 0.498 nan 8.380 nan 0.000 0.449 30 G N 0.689 109.588 108.800 0.165 0.000 2.468 30 G HA2 0.065 4.025 3.960 0.000 0.000 0.264 30 G HA3 0.065 4.025 3.960 0.000 0.000 0.264 30 G C 0.210 175.240 174.900 0.217 0.000 1.460 30 G CA -0.511 44.681 45.100 0.154 0.000 1.060 30 G HN 0.209 nan 8.290 nan 0.000 0.543 31 R N -1.006 119.559 120.500 0.107 0.000 2.740 31 R HA 0.226 4.566 4.340 0.000 0.000 0.263 31 R C -0.716 175.662 176.300 0.130 0.000 0.997 31 R CA 0.662 56.773 56.100 0.019 0.000 1.108 31 R CB -0.139 30.139 30.300 -0.037 0.000 0.969 31 R HN 0.511 nan 8.270 nan 0.000 0.431 32 F N 1.238 121.189 119.950 0.002 0.000 2.665 32 F HA 0.342 4.869 4.527 0.000 0.000 0.308 32 F C -0.062 175.719 175.800 -0.033 0.000 1.112 32 F CA -1.230 56.756 58.000 -0.022 0.000 0.972 32 F CB 0.573 39.574 39.000 0.002 0.000 1.295 32 F HN 0.302 nan 8.300 nan 0.000 0.440 33 I N 0.984 121.606 120.570 0.086 0.000 2.054 33 I HA -0.112 4.058 4.170 0.000 0.000 0.231 33 I C 0.564 176.785 176.117 0.173 0.000 1.052 33 I CA 1.618 62.924 61.300 0.009 0.000 1.320 33 I CB -0.147 37.737 38.000 -0.192 0.000 1.063 33 I HN 0.810 nan 8.210 nan 0.000 0.393 34 E N 0.960 121.306 120.200 0.242 0.000 2.308 34 E HA 0.356 4.706 4.350 0.000 0.000 0.275 34 E C -0.580 176.170 176.600 0.250 0.000 0.890 34 E CA -0.931 55.667 56.400 0.331 0.000 0.754 34 E CB 1.777 31.663 29.700 0.309 0.000 1.207 34 E HN 0.005 nan 8.360 nan 0.000 0.426 35 R N 2.715 123.348 120.500 0.221 0.000 2.298 35 R HA 0.326 4.666 4.340 0.000 0.000 0.310 35 R C -1.449 174.908 176.300 0.095 0.000 1.068 35 R CA -0.350 55.760 56.100 0.016 0.000 0.957 35 R CB 1.397 31.652 30.300 -0.075 0.000 1.003 35 R HN 0.480 nan 8.270 nan 0.000 0.454 36 V N 5.481 125.439 119.914 0.074 0.000 2.380 36 V HA 0.566 4.687 4.120 0.000 0.000 0.286 36 V C -0.150 175.995 176.094 0.084 0.000 1.015 36 V CA 0.658 63.020 62.300 0.102 0.000 0.834 36 V CB 0.842 32.737 31.823 0.120 0.000 1.009 36 V HN 1.091 nan 8.190 nan 0.000 0.428 37 G N 5.954 114.817 108.800 0.105 0.000 2.901 37 G HA2 -0.079 3.881 3.960 0.000 0.000 0.654 37 G HA3 -0.079 3.881 3.960 0.000 0.000 0.654 37 G C -0.928 174.061 174.900 0.149 0.000 1.550 37 G CA 0.278 45.415 45.100 0.061 0.000 0.978 37 G HN 2.150 nan 8.290 nan 0.000 0.566 38 F N -1.785 118.211 119.950 0.077 0.000 2.706 38 F HA 0.931 5.458 4.527 0.000 0.000 0.328 38 F C -0.827 175.015 175.800 0.071 0.000 1.123 38 F CA -2.112 55.928 58.000 0.067 0.000 0.978 38 F CB 1.802 40.866 39.000 0.107 0.000 1.404 38 F HN 1.156 nan 8.300 nan 0.000 0.497 39 F N 2.193 122.186 119.950 0.071 0.000 2.605 39 F HA 0.509 5.036 4.527 0.000 0.000 0.320 39 F C -2.065 173.612 175.800 -0.204 0.000 1.159 39 F CA -1.091 56.861 58.000 -0.080 0.000 0.999 39 F CB 1.495 40.444 39.000 -0.086 0.000 1.258 39 F HN 0.736 nan 8.300 nan 0.000 0.464 40 N N 7.186 125.416 118.700 -0.783 0.000 2.417 40 N HA 0.535 5.275 4.740 0.000 0.000 0.274 40 N C -2.438 172.567 175.510 -0.842 0.000 0.987 40 N CA -2.280 50.245 53.050 -0.876 0.000 0.912 40 N CB 2.170 40.418 38.487 -0.399 0.000 1.177 40 N HN 0.377 nan 8.380 nan 0.000 0.490 41 P HA 0.112 nan 4.420 nan 0.000 0.253 41 P C -0.160 177.092 177.300 -0.080 0.000 1.508 41 P CA 0.239 63.157 63.100 -0.302 0.000 0.883 41 P CB 0.334 31.991 31.700 -0.072 0.000 1.519 42 I N -0.946 119.576 120.570 -0.080 0.000 3.789 42 I HA 0.322 4.492 4.170 0.000 0.000 0.263 42 I C 1.255 177.383 176.117 0.018 0.000 1.013 42 I CA 0.289 61.584 61.300 -0.007 0.000 2.054 42 I CB -1.018 36.985 38.000 0.006 0.000 1.612 42 I HN 0.044 nan 8.210 nan 0.000 0.449 43 A N 1.638 124.477 122.820 0.032 0.000 6.219 43 A HA -0.153 4.167 4.320 0.000 0.000 0.263 43 A C 0.520 178.131 177.584 0.044 0.000 2.100 43 A CA 1.710 53.779 52.037 0.053 0.000 0.709 43 A CB -1.692 17.345 19.000 0.061 0.000 1.081 43 A HN 1.484 nan 8.150 nan 0.000 0.372 44 S N -2.405 113.322 115.700 0.046 0.000 3.750 44 S HA 0.410 4.880 4.470 0.000 0.000 0.117 44 S C -0.140 174.482 174.600 0.037 0.000 0.847 44 S CA 1.187 59.409 58.200 0.037 0.000 0.850 44 S CB 0.227 63.446 63.200 0.032 0.000 1.149 44 S HN 2.401 nan 8.310 nan 0.000 0.694 45 E N 1.946 122.171 120.200 0.043 0.000 2.586 45 E HA -0.205 4.145 4.350 0.000 0.000 0.259 45 E C -0.506 176.120 176.600 0.043 0.000 1.107 45 E CA 1.259 57.683 56.400 0.040 0.000 0.754 45 E CB -1.680 28.039 29.700 0.031 0.000 1.335 45 E HN 0.991 nan 8.360 nan 0.000 0.411 46 K N 0.916 121.348 120.400 0.052 0.000 2.111 46 K HA 0.217 4.537 4.320 0.000 0.000 0.249 46 K C 0.961 177.600 176.600 0.065 0.000 1.157 46 K CA -0.046 56.273 56.287 0.054 0.000 1.048 46 K CB 0.775 33.310 32.500 0.058 0.000 1.498 46 K HN -0.042 nan 8.250 nan 0.000 0.344 47 E N -0.242 119.990 120.200 0.054 0.000 3.869 47 E HA -0.327 4.023 4.350 0.000 0.000 0.266 47 E C 0.666 177.310 176.600 0.073 0.000 1.286 47 E CA 2.305 58.740 56.400 0.058 0.000 2.002 47 E CB -0.763 28.973 29.700 0.061 0.000 1.775 47 E HN 0.747 nan 8.360 nan 0.000 0.302 48 E N -0.399 119.864 120.200 0.104 0.000 3.837 48 E HA 0.509 4.859 4.350 0.000 0.000 0.280 48 E C 0.984 177.675 176.600 0.151 0.000 1.282 48 E CA 0.781 57.263 56.400 0.136 0.000 1.431 48 E CB 0.787 30.619 29.700 0.219 0.000 1.509 48 E HN 0.497 nan 8.360 nan 0.000 0.728 49 G N -1.426 107.499 108.800 0.209 0.000 3.617 49 G HA2 -0.025 3.935 3.960 0.000 0.000 0.217 49 G HA3 -0.025 3.935 3.960 0.000 0.000 0.217 49 G C -0.413 174.585 174.900 0.165 0.000 0.967 49 G CA 0.285 45.505 45.100 0.199 0.000 0.878 49 G HN 0.515 nan 8.290 nan 0.000 0.439 50 T N 1.042 115.589 114.554 -0.011 0.000 3.578 50 T HA 0.601 4.951 4.350 0.000 0.000 0.329 50 T C -0.452 174.016 174.700 -0.387 0.000 0.913 50 T CA -0.590 61.406 62.100 -0.174 0.000 1.029 50 T CB 2.381 71.287 68.868 0.062 0.000 1.045 50 T HN 0.366 nan 8.240 nan 0.000 0.460 51 R N 1.620 121.619 120.500 -0.834 0.000 2.730 51 R HA 0.862 5.202 4.340 0.000 0.000 0.228 51 R C 0.158 176.260 176.300 -0.330 0.000 1.312 51 R CA -0.608 55.153 56.100 -0.565 0.000 1.093 51 R CB 0.467 30.347 30.300 -0.701 0.000 1.583 51 R HN 0.404 nan 8.270 nan 0.000 0.535 52 L N -1.258 119.856 121.223 -0.181 0.000 3.094 52 L HA 0.114 4.454 4.340 0.000 0.000 0.338 52 L C -1.133 175.722 176.870 -0.026 0.000 1.018 52 L CA 0.553 55.339 54.840 -0.091 0.000 1.520 52 L CB 0.185 42.193 42.059 -0.086 0.000 2.533 52 L HN 0.784 nan 8.230 nan 0.000 0.576 53 D N 1.020 121.408 120.400 -0.020 0.000 2.828 53 D HA -0.207 4.433 4.640 0.000 0.000 0.241 53 D C 1.122 177.441 176.300 0.031 0.000 1.142 53 D CA 0.785 54.796 54.000 0.018 0.000 0.755 53 D CB -0.699 40.130 40.800 0.048 0.000 1.014 53 D HN 0.415 nan 8.370 nan 0.000 0.420 54 L N 0.395 121.627 121.223 0.015 0.000 2.103 54 L HA -0.253 4.088 4.340 0.000 0.000 0.215 54 L C 2.334 179.230 176.870 0.044 0.000 1.080 54 L CA 2.119 56.973 54.840 0.023 0.000 0.764 54 L CB -0.456 41.607 42.059 0.007 0.000 0.890 54 L HN 0.325 nan 8.230 nan 0.000 0.435 55 D N -0.166 120.258 120.400 0.039 0.000 2.127 55 D HA -0.225 4.415 4.640 0.000 0.000 0.190 55 D C 2.338 178.684 176.300 0.076 0.000 1.000 55 D CA 1.476 55.501 54.000 0.042 0.000 0.839 55 D CB 0.129 40.945 40.800 0.026 0.000 0.955 55 D HN 0.017 nan 8.370 nan 0.000 0.446 56 R N 0.086 120.646 120.500 0.101 0.000 2.073 56 R HA -0.016 4.324 4.340 0.000 0.000 0.229 56 R C 2.408 178.853 176.300 0.242 0.000 1.120 56 R CA 0.354 56.559 56.100 0.176 0.000 0.967 56 R CB -0.858 29.557 30.300 0.192 0.000 0.862 56 R HN 0.396 nan 8.270 nan 0.000 0.436 57 I N 1.007 121.680 120.570 0.173 0.000 2.113 57 I HA -0.304 3.866 4.170 0.000 0.000 0.242 57 I C 2.392 178.606 176.117 0.162 0.000 1.064 57 I CA 1.766 63.161 61.300 0.159 0.000 1.320 57 I CB -1.318 36.730 38.000 0.080 0.000 1.028 57 I HN 0.074 nan 8.210 nan 0.000 0.406 58 A N 0.195 123.086 122.820 0.119 0.000 1.865 58 A HA -0.313 4.007 4.320 0.000 0.000 0.217 58 A C 2.265 179.915 177.584 0.110 0.000 1.191 58 A CA 2.264 54.358 52.037 0.094 0.000 0.623 58 A CB -1.225 17.814 19.000 0.066 0.000 0.826 58 A HN 0.596 nan 8.150 nan 0.000 0.444 59 H N -1.734 117.345 119.070 0.015 0.000 2.297 59 H HA -0.275 4.281 4.556 0.000 0.000 0.289 59 H C 1.822 177.095 175.328 -0.093 0.000 1.105 59 H CA 2.556 58.556 56.048 -0.079 0.000 1.219 59 H CB -0.640 29.027 29.762 -0.159 0.000 1.351 59 H HN 0.674 nan 8.280 nan 0.000 0.481 60 W N -0.404 120.777 121.300 -0.198 0.000 2.381 60 W HA -0.079 4.581 4.660 0.000 0.000 0.301 60 W C 2.806 179.244 176.519 -0.135 0.000 1.205 60 W CA 1.237 58.439 57.345 -0.237 0.000 1.285 60 W CB -0.327 29.079 29.460 -0.090 0.000 1.133 60 W HN 0.036 nan 8.180 nan 0.000 0.521 61 V N 0.237 120.251 119.914 0.167 0.000 2.332 61 V HA -0.236 3.884 4.120 0.000 0.000 0.248 61 V C 2.179 178.300 176.094 0.045 0.000 1.055 61 V CA 1.994 64.350 62.300 0.094 0.000 1.038 61 V CB -1.622 30.241 31.823 0.067 0.000 0.651 61 V HN 0.370 nan 8.190 nan 0.000 0.450 62 G N -1.475 107.332 108.800 0.012 0.000 2.956 62 G HA2 -0.072 3.888 3.960 0.000 0.000 0.207 62 G HA3 -0.072 3.888 3.960 0.000 0.000 0.207 62 G C 1.149 176.029 174.900 -0.033 0.000 1.162 62 G CA 0.067 45.162 45.100 -0.008 0.000 0.796 62 G HN 0.579 nan 8.290 nan 0.000 0.527 63 Q N -1.117 118.660 119.800 -0.038 0.000 2.164 63 Q HA 0.293 4.633 4.340 0.000 0.000 0.226 63 Q C 1.426 177.454 176.000 0.046 0.000 0.813 63 Q CA 0.393 56.170 55.803 -0.043 0.000 0.978 63 Q CB 1.377 30.004 28.738 -0.186 0.000 1.149 63 Q HN 0.443 nan 8.270 nan 0.000 0.489 64 G N 0.758 109.597 108.800 0.065 0.000 2.367 64 G HA2 -0.156 3.804 3.960 0.000 0.000 0.181 64 G HA3 -0.156 3.804 3.960 0.000 0.000 0.181 64 G C 0.343 175.289 174.900 0.077 0.000 1.000 64 G CA -0.267 44.874 45.100 0.069 0.000 0.693 64 G HN 0.417 nan 8.290 nan 0.000 0.480 65 A N 0.426 123.317 122.820 0.118 0.000 2.547 65 A HA 0.542 4.862 4.320 0.000 0.000 0.233 65 A C 0.617 178.222 177.584 0.036 0.000 1.067 65 A CA 1.648 53.733 52.037 0.080 0.000 0.763 65 A CB 0.123 19.203 19.000 0.133 0.000 1.007 65 A HN 1.023 nan 8.150 nan 0.000 0.506 66 T N 2.746 117.303 114.554 0.005 0.000 3.009 66 T HA 0.354 4.705 4.350 0.000 0.000 0.346 66 T C -0.107 174.582 174.700 -0.018 0.000 1.092 66 T CA -0.233 61.865 62.100 -0.004 0.000 1.080 66 T CB 0.251 69.114 68.868 -0.009 0.000 1.037 66 T HN 0.587 nan 8.240 nan 0.000 0.487 67 I N 4.133 124.693 120.570 -0.016 0.000 2.775 67 I HA 0.156 4.326 4.170 0.000 0.000 0.290 67 I C 0.990 177.082 176.117 -0.040 0.000 1.203 67 I CA 0.620 61.902 61.300 -0.029 0.000 1.433 67 I CB 0.529 38.512 38.000 -0.029 0.000 1.354 67 I HN 0.728 nan 8.210 nan 0.000 0.579 68 S N 4.303 119.972 115.700 -0.052 0.000 2.634 68 S HA 0.216 4.686 4.470 0.000 0.000 0.261 68 S C 0.843 175.401 174.600 -0.069 0.000 1.271 68 S CA -0.025 58.141 58.200 -0.057 0.000 0.985 68 S CB 0.814 63.977 63.200 -0.061 0.000 0.968 68 S HN 0.696 nan 8.310 nan 0.000 0.568 69 D N 0.748 121.106 120.400 -0.070 0.000 2.078 69 D HA -0.039 4.601 4.640 0.000 0.000 0.193 69 D C 2.107 178.342 176.300 -0.109 0.000 0.990 69 D CA 1.464 55.417 54.000 -0.078 0.000 0.827 69 D CB -0.273 40.487 40.800 -0.066 0.000 0.975 69 D HN 0.549 nan 8.370 nan 0.000 0.451 70 R N 0.837 121.258 120.500 -0.131 0.000 2.070 70 R HA -0.072 4.268 4.340 0.000 0.000 0.233 70 R C 2.146 178.303 176.300 -0.239 0.000 1.137 70 R CA 1.076 57.061 56.100 -0.192 0.000 0.945 70 R CB -1.096 29.075 30.300 -0.215 0.000 0.845 70 R HN 0.184 nan 8.270 nan 0.000 0.430 71 V N 0.724 120.520 119.914 -0.197 0.000 2.332 71 V HA -0.193 3.927 4.120 0.000 0.000 0.248 71 V C 2.067 178.059 176.094 -0.170 0.000 1.055 71 V CA 2.292 64.477 62.300 -0.191 0.000 1.038 71 V CB -0.839 30.913 31.823 -0.118 0.000 0.651 71 V HN 0.497 nan 8.190 nan 0.000 0.450 72 A N 0.034 122.776 122.820 -0.130 0.000 1.883 72 A HA -0.130 4.190 4.320 0.000 0.000 0.217 72 A C 2.499 180.008 177.584 -0.124 0.000 1.186 72 A CA 2.474 54.449 52.037 -0.104 0.000 0.624 72 A CB -1.222 17.730 19.000 -0.080 0.000 0.822 72 A HN 0.949 nan 8.150 nan 0.000 0.444 73 A N -0.174 122.556 122.820 -0.150 0.000 1.917 73 A HA -0.122 4.198 4.320 0.000 0.000 0.219 73 A C 2.169 179.638 177.584 -0.191 0.000 1.182 73 A CA 1.633 53.575 52.037 -0.158 0.000 0.633 73 A CB -0.688 18.207 19.000 -0.175 0.000 0.819 73 A HN 0.513 nan 8.150 nan 0.000 0.448 74 L N -0.521 120.543 121.223 -0.266 0.000 2.042 74 L HA -0.226 4.114 4.340 0.000 0.000 0.210 74 L C 2.459 179.221 176.870 -0.181 0.000 1.076 74 L CA 1.557 56.219 54.840 -0.296 0.000 0.749 74 L CB -0.684 41.138 42.059 -0.394 0.000 0.893 74 L HN 0.405 nan 8.230 nan 0.000 0.432 75 I N -0.381 120.105 120.570 -0.141 0.000 2.335 75 I HA -0.258 3.912 4.170 0.000 0.000 0.251 75 I C 2.408 178.478 176.117 -0.079 0.000 1.129 75 I CA 1.023 62.266 61.300 -0.094 0.000 1.402 75 I CB -0.362 37.596 38.000 -0.071 0.000 1.069 75 I HN 0.276 nan 8.210 nan 0.000 0.424 76 K N 1.062 121.411 120.400 -0.085 0.000 2.067 76 K HA -0.028 4.292 4.320 0.000 0.000 0.203 76 K C 1.833 178.393 176.600 -0.067 0.000 1.048 76 K CA 0.958 57.204 56.287 -0.068 0.000 0.954 76 K CB -0.586 31.875 32.500 -0.065 0.000 0.737 76 K HN 0.315 nan 8.250 nan 0.000 0.444 77 E N 1.033 121.182 120.200 -0.085 0.000 2.147 77 E HA -0.146 4.204 4.350 0.000 0.000 0.199 77 E C 0.637 177.201 176.600 -0.059 0.000 1.005 77 E CA 0.782 57.138 56.400 -0.075 0.000 0.810 77 E CB -0.043 29.598 29.700 -0.098 0.000 0.736 77 E HN -0.019 nan 8.360 nan 0.000 0.460 78 V N 3.617 123.491 119.914 -0.065 0.000 2.320 78 V HA 0.042 4.162 4.120 0.000 0.000 0.265 78 V C -0.538 175.531 176.094 -0.042 0.000 1.048 78 V CA -0.959 61.311 62.300 -0.051 0.000 0.865 78 V CB -0.141 31.646 31.823 -0.060 0.000 1.043 78 V HN 0.254 nan 8.190 nan 0.000 0.474 79 N N 5.794 124.475 118.700 -0.032 0.000 2.036 79 N HA -0.110 4.630 4.740 0.000 0.000 0.288 79 N C -0.358 175.137 175.510 -0.024 0.000 1.293 79 N CA 0.666 53.701 53.050 -0.026 0.000 0.808 79 N CB 0.591 39.067 38.487 -0.019 0.000 1.040 79 N HN 0.699 nan 8.380 nan 0.000 0.489 80 K N 0.000 120.386 120.400 -0.023 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 80 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543