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 3izs_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MKVEIDSFSG AKIYPGRGTL FVRGDSKIFR FQNSKSASLF KQRKNPRRIA DATA SEQUENCE WTVLFRKHHK KGITEEVAKK RSR 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 0.000 176.312 176.300 0.019 0.000 0.000 1 M CA 0.000 55.313 55.300 0.022 0.000 0.000 1 M CB 0.000 nan 32.600 nan 0.000 0.000 2 K N 0.198 120.610 120.400 0.021 0.000 2.502 2 K HA 1.079 5.399 4.320 0.000 0.000 0.252 2 K C 0.299 176.914 176.600 0.025 0.000 1.043 2 K CA 0.337 56.633 56.287 0.016 0.000 0.999 2 K CB 0.840 nan 32.500 nan 0.000 1.343 2 K HN 2.761 nan 8.250 nan 0.000 0.513 3 V N -3.484 116.434 119.914 0.007 0.000 3.265 3 V HA 0.692 4.813 4.120 0.000 0.000 0.275 3 V C -1.423 174.648 176.094 -0.039 0.000 1.684 3 V CA -0.851 61.441 62.300 -0.014 0.000 1.032 3 V CB 1.312 33.135 31.823 0.000 0.000 1.250 3 V HN 1.094 nan 8.190 nan 0.000 0.468 4 E N 1.239 121.394 120.200 -0.075 0.000 2.404 4 E HA 0.790 5.140 4.350 0.000 0.000 0.264 4 E C -1.644 174.904 176.600 -0.086 0.000 0.946 4 E CA -0.889 55.466 56.400 -0.075 0.000 0.806 4 E CB 2.068 31.721 29.700 -0.078 0.000 1.334 4 E HN 0.985 nan 8.360 nan 0.000 0.429 5 I N 1.747 122.276 120.570 -0.069 0.000 2.582 5 I HA 0.321 4.492 4.170 0.000 0.000 0.292 5 I C -1.392 174.706 176.117 -0.031 0.000 1.066 5 I CA -0.619 60.653 61.300 -0.047 0.000 1.053 5 I CB 1.938 39.922 38.000 -0.027 0.000 1.241 5 I HN 0.517 nan 8.210 nan 0.000 0.421 6 D N 4.488 124.894 120.400 0.009 0.000 2.313 6 D HA 0.110 4.750 4.640 0.000 0.000 0.239 6 D C 0.513 176.883 176.300 0.117 0.000 1.142 6 D CA 0.274 54.320 54.000 0.077 0.000 0.847 6 D CB 1.249 42.133 40.800 0.141 0.000 1.082 6 D HN 0.445 nan 8.370 nan 0.000 0.480 7 S N 3.387 119.158 115.700 0.118 0.000 2.906 7 S HA 0.091 4.561 4.470 0.000 0.000 0.234 7 S C 0.514 175.331 174.600 0.362 0.000 0.973 7 S CA -0.031 58.269 58.200 0.167 0.000 1.036 7 S CB -0.576 62.686 63.200 0.103 0.000 0.798 7 S HN 0.590 nan 8.310 nan 0.000 0.498 8 F N -0.934 119.127 119.950 0.185 0.000 1.793 8 F HA 0.267 4.794 4.527 0.000 0.000 0.236 8 F C 2.034 177.915 175.800 0.135 0.000 1.208 8 F CA 0.252 58.378 58.000 0.210 0.000 1.311 8 F CB -0.465 38.718 39.000 0.305 0.000 1.820 8 F HN 0.134 nan 8.300 nan 0.000 0.373 9 S N -0.456 115.444 115.700 0.334 0.000 2.428 9 S HA 0.161 4.631 4.470 0.000 0.000 0.230 9 S C 1.649 176.307 174.600 0.097 0.000 1.014 9 S CA 1.610 59.928 58.200 0.196 0.000 0.957 9 S CB -0.610 62.762 63.200 0.288 0.000 0.784 9 S HN 1.001 nan 8.310 nan 0.000 0.499 10 G N 0.310 109.171 108.800 0.102 0.000 2.299 10 G HA2 -0.213 3.747 3.960 0.000 0.000 0.237 10 G HA3 -0.213 3.747 3.960 0.000 0.000 0.237 10 G C 0.318 175.259 174.900 0.068 0.000 1.027 10 G CA 0.178 45.314 45.100 0.060 0.000 0.619 10 G HN 1.055 nan 8.290 nan 0.000 0.513 11 A N 0.762 123.642 122.820 0.101 0.000 2.366 11 A HA 0.598 4.919 4.320 0.000 0.000 0.249 11 A C 0.662 178.280 177.584 0.056 0.000 1.084 11 A CA 0.356 52.464 52.037 0.119 0.000 0.794 11 A CB 0.283 19.410 19.000 0.212 0.000 1.034 11 A HN 0.480 nan 8.150 nan 0.000 0.491 12 K N 0.991 121.419 120.400 0.047 0.000 2.401 12 K HA 0.249 4.569 4.320 0.000 0.000 0.278 12 K C -0.731 175.637 176.600 -0.387 0.000 1.018 12 K CA 0.368 56.614 56.287 -0.068 0.000 0.981 12 K CB 0.539 33.059 32.500 0.033 0.000 0.933 12 K HN 0.534 nan 8.250 nan 0.000 0.477 13 I N 3.882 124.189 120.570 -0.439 0.000 2.342 13 I HA 0.078 4.249 4.170 0.000 0.000 0.291 13 I C -0.223 175.450 176.117 -0.741 0.000 1.010 13 I CA -0.780 60.159 61.300 -0.601 0.000 1.308 13 I CB 0.264 38.110 38.000 -0.256 0.000 1.400 13 I HN 0.379 nan 8.210 nan 0.000 0.488 14 Y N 7.314 127.639 120.300 0.043 0.000 2.411 14 Y HA 0.195 4.745 4.550 0.000 0.000 0.333 14 Y C -1.794 174.121 175.900 0.026 0.000 1.186 14 Y CA -2.918 55.201 58.100 0.032 0.000 1.381 14 Y CB -0.646 37.832 38.460 0.031 0.000 1.273 14 Y HN 0.399 nan 8.280 nan 0.000 0.546 15 P HA 0.027 nan 4.420 nan 0.000 0.265 15 P C 0.638 177.969 177.300 0.053 0.000 1.187 15 P CA 0.939 64.067 63.100 0.047 0.000 0.766 15 P CB 0.683 32.416 31.700 0.054 0.000 0.820 16 G N 1.833 110.651 108.800 0.030 0.000 2.176 16 G HA2 -0.221 3.740 3.960 0.000 0.000 0.252 16 G HA3 -0.221 3.740 3.960 0.000 0.000 0.252 16 G C 0.060 174.980 174.900 0.033 0.000 1.024 16 G CA -0.082 45.036 45.100 0.030 0.000 0.755 16 G HN 0.776 nan 8.290 nan 0.000 0.507 17 R N -1.467 119.046 120.500 0.022 0.000 2.766 17 R HA 0.719 5.059 4.340 0.000 0.000 0.270 17 R C 0.427 176.729 176.300 0.003 0.000 1.035 17 R CA -0.254 55.861 56.100 0.025 0.000 0.911 17 R CB 1.044 31.372 30.300 0.047 0.000 1.243 17 R HN 1.769 nan 8.270 nan 0.000 0.460 18 G N 0.361 109.171 108.800 0.017 0.000 2.712 18 G HA2 -0.109 3.851 3.960 0.000 0.000 0.683 18 G HA3 -0.109 3.851 3.960 0.000 0.000 0.683 18 G C -0.746 174.175 174.900 0.035 0.000 1.320 18 G CA -0.363 44.751 45.100 0.022 0.000 0.847 18 G HN 0.901 nan 8.290 nan 0.000 0.553 19 T N -2.266 112.320 114.554 0.053 0.000 2.893 19 T HA 0.707 5.057 4.350 0.000 0.000 0.293 19 T C -0.514 174.201 174.700 0.026 0.000 1.027 19 T CA -0.408 61.733 62.100 0.069 0.000 0.988 19 T CB 2.097 71.039 68.868 0.123 0.000 1.043 19 T HN 1.687 nan 8.240 nan 0.000 0.461 20 L N 3.184 124.427 121.223 0.034 0.000 2.313 20 L HA 0.767 5.107 4.340 0.000 0.000 0.283 20 L C -1.471 175.467 176.870 0.112 0.000 1.013 20 L CA -0.968 53.867 54.840 -0.009 0.000 0.816 20 L CB 0.951 42.990 42.059 -0.034 0.000 1.236 20 L HN 0.771 nan 8.230 nan 0.000 0.419 21 F N 5.337 125.245 119.950 -0.069 0.000 2.420 21 F HA 0.519 5.046 4.527 0.000 0.000 0.342 21 F C -0.579 175.267 175.800 0.076 0.000 1.113 21 F CA -0.530 57.511 58.000 0.067 0.000 1.059 21 F CB 1.760 40.889 39.000 0.216 0.000 1.128 21 F HN 0.194 nan 8.300 nan 0.000 0.475 22 V N 8.086 127.698 119.914 -0.503 0.000 2.370 22 V HA 0.557 4.678 4.120 0.000 0.000 0.279 22 V C -0.511 175.154 176.094 -0.716 0.000 1.029 22 V CA -0.402 61.646 62.300 -0.419 0.000 0.870 22 V CB 1.095 32.752 31.823 -0.276 0.000 0.984 22 V HN 0.915 nan 8.190 nan 0.000 0.451 23 R N 3.690 124.005 120.500 -0.309 0.000 2.828 23 R HA 0.572 4.912 4.340 0.000 0.000 0.264 23 R C 1.395 177.670 176.300 -0.041 0.000 1.022 23 R CA 0.121 56.148 56.100 -0.122 0.000 1.021 23 R CB 1.713 32.212 30.300 0.331 0.000 1.163 23 R HN 0.804 nan 8.270 nan 0.000 0.494 24 G N 0.589 109.407 108.800 0.030 0.000 2.442 24 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 24 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 24 G C 0.655 175.573 174.900 0.031 0.000 1.141 24 G CA 1.300 46.417 45.100 0.027 0.000 0.763 24 G HN 0.856 nan 8.290 nan 0.000 0.554 25 D N -0.789 119.651 120.400 0.066 0.000 2.378 25 D HA 0.123 4.763 4.640 0.000 0.000 0.227 25 D C 1.261 177.580 176.300 0.033 0.000 1.012 25 D CA 0.808 54.846 54.000 0.063 0.000 0.905 25 D CB -0.139 40.720 40.800 0.098 0.000 0.895 25 D HN 0.175 nan 8.370 nan 0.000 0.532 26 S N -2.045 113.660 115.700 0.009 0.000 3.450 26 S HA -0.200 4.271 4.470 0.000 0.000 0.288 26 S C 0.170 174.729 174.600 -0.069 0.000 1.256 26 S CA 0.485 58.660 58.200 -0.040 0.000 0.910 26 S CB -1.769 61.406 63.200 -0.041 0.000 1.090 26 S HN 0.402 nan 8.310 nan 0.000 0.630 27 K N 0.868 121.240 120.400 -0.046 0.000 2.154 27 K HA 0.661 4.981 4.320 0.000 0.000 0.264 27 K C 0.188 176.582 176.600 -0.343 0.000 1.008 27 K CA -0.081 56.084 56.287 -0.202 0.000 0.937 27 K CB 0.526 32.911 32.500 -0.192 0.000 1.002 27 K HN 0.359 nan 8.250 nan 0.000 0.469 28 I N 3.285 123.515 120.570 -0.567 0.000 2.406 28 I HA 0.343 4.513 4.170 0.000 0.000 0.290 28 I C -0.879 174.738 176.117 -0.834 0.000 0.999 28 I CA -0.714 60.285 61.300 -0.502 0.000 1.124 28 I CB 0.870 38.691 38.000 -0.298 0.000 1.289 28 I HN 0.315 nan 8.210 nan 0.000 0.441 29 F N 4.412 124.210 119.950 -0.253 0.000 2.495 29 F HA 0.603 5.131 4.527 0.000 0.000 0.327 29 F C 0.016 175.436 175.800 -0.633 0.000 1.103 29 F CA -0.797 56.889 58.000 -0.524 0.000 0.949 29 F CB 1.596 40.072 39.000 -0.873 0.000 1.142 29 F HN 0.274 nan 8.300 nan 0.000 0.457 30 R N 2.554 122.761 120.500 -0.489 0.000 2.343 30 R HA 0.549 4.890 4.340 0.000 0.000 0.320 30 R C -1.779 174.235 176.300 -0.476 0.000 0.956 30 R CA -0.471 55.387 56.100 -0.403 0.000 0.836 30 R CB 0.604 30.786 30.300 -0.197 0.000 1.151 30 R HN 0.305 nan 8.270 nan 0.000 0.450 31 F N 1.251 121.214 119.950 0.022 0.000 2.449 31 F HA 0.302 4.829 4.527 0.000 0.000 0.342 31 F C 1.633 177.433 175.800 0.001 0.000 1.127 31 F CA -1.046 56.950 58.000 -0.007 0.000 0.975 31 F CB 2.021 40.978 39.000 -0.071 0.000 1.146 31 F HN 0.537 nan 8.300 nan 0.000 0.444 32 Q N 1.959 121.884 119.800 0.209 0.000 2.079 32 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 32 Q C 0.155 176.224 176.000 0.114 0.000 0.974 32 Q CA 1.361 57.226 55.803 0.103 0.000 0.840 32 Q CB 0.263 29.062 28.738 0.100 0.000 0.898 32 Q HN 0.723 nan 8.270 nan 0.000 0.430 33 N N -1.915 116.869 118.700 0.141 0.000 2.571 33 N HA 0.060 4.800 4.740 0.000 0.000 0.273 33 N C -0.422 175.130 175.510 0.069 0.000 1.340 33 N CA -0.023 53.088 53.050 0.101 0.000 0.789 33 N CB 1.784 40.333 38.487 0.103 0.000 1.514 33 N HN -0.058 nan 8.380 nan 0.000 0.499 34 S N 0.410 116.130 115.700 0.034 0.000 2.447 34 S HA -0.105 4.365 4.470 0.000 0.000 0.233 34 S C 1.640 176.202 174.600 -0.063 0.000 1.006 34 S CA 1.334 59.525 58.200 -0.016 0.000 0.957 34 S CB -0.127 63.068 63.200 -0.008 0.000 0.773 34 S HN 0.591 nan 8.310 nan 0.000 0.507 35 K N 0.552 120.938 120.400 -0.023 0.000 2.063 35 K HA -0.070 4.250 4.320 0.000 0.000 0.208 35 K C 2.328 178.887 176.600 -0.070 0.000 1.048 35 K CA 1.721 57.999 56.287 -0.014 0.000 0.928 35 K CB -0.556 31.977 32.500 0.056 0.000 0.713 35 K HN 0.306 nan 8.250 nan 0.000 0.442 36 S N -0.317 115.330 115.700 -0.088 0.000 2.368 36 S HA -0.085 4.385 4.470 0.000 0.000 0.224 36 S C 1.960 176.015 174.600 -0.910 0.000 1.029 36 S CA 1.166 59.214 58.200 -0.253 0.000 0.988 36 S CB -0.350 62.871 63.200 0.035 0.000 0.838 36 S HN 0.503 nan 8.310 nan 0.000 0.462 37 A N 1.212 123.597 122.820 -0.725 0.000 1.930 37 A HA -0.046 4.274 4.320 0.000 0.000 0.217 37 A C 2.371 179.549 177.584 -0.676 0.000 1.175 37 A CA 2.083 53.530 52.037 -0.983 0.000 0.627 37 A CB -1.072 17.726 19.000 -0.337 0.000 0.815 37 A HN 0.747 nan 8.150 nan 0.000 0.443 38 S N 0.010 115.460 115.700 -0.416 0.000 2.356 38 S HA -0.136 4.335 4.470 0.000 0.000 0.223 38 S C 1.665 176.089 174.600 -0.293 0.000 1.032 38 S CA 1.561 59.589 58.200 -0.287 0.000 1.005 38 S CB -0.638 62.460 63.200 -0.170 0.000 0.867 38 S HN 0.240 nan 8.310 nan 0.000 0.449 39 L N 0.635 121.675 121.223 -0.304 0.000 2.083 39 L HA 0.148 4.488 4.340 0.000 0.000 0.209 39 L C 2.237 178.968 176.870 -0.232 0.000 1.083 39 L CA 1.210 55.938 54.840 -0.186 0.000 0.752 39 L CB -1.417 40.649 42.059 0.012 0.000 0.899 39 L HN 0.341 nan 8.230 nan 0.000 0.433 40 F N 0.593 120.056 119.950 -0.812 0.000 2.171 40 F HA -0.223 4.304 4.527 0.000 0.000 0.300 40 F C 2.272 177.847 175.800 -0.375 0.000 1.090 40 F CA 1.441 59.055 58.000 -0.643 0.000 1.293 40 F CB -0.145 38.158 39.000 -1.162 0.000 1.013 40 F HN -0.041 nan 8.300 nan 0.000 0.486 41 K N 0.162 120.264 120.400 -0.497 0.000 2.057 41 K HA -0.226 4.094 4.320 0.000 0.000 0.207 41 K C 2.025 178.419 176.600 -0.344 0.000 1.049 41 K CA 1.513 57.536 56.287 -0.441 0.000 0.931 41 K CB -1.001 31.319 32.500 -0.300 0.000 0.714 41 K HN 0.331 nan 8.250 nan 0.000 0.440 42 Q N 1.083 120.733 119.800 -0.251 0.000 2.291 42 Q HA -0.069 4.271 4.340 0.000 0.000 0.206 42 Q C -0.279 175.632 176.000 -0.148 0.000 0.976 42 Q CA 0.992 56.699 55.803 -0.161 0.000 0.875 42 Q CB 0.030 28.704 28.738 -0.107 0.000 0.927 42 Q HN 0.255 nan 8.270 nan 0.000 0.450 43 R N -0.728 119.657 120.500 -0.192 0.000 3.515 43 R HA -0.147 4.193 4.340 0.000 0.000 0.292 43 R C -0.814 175.462 176.300 -0.040 0.000 1.148 43 R CA 0.796 56.801 56.100 -0.158 0.000 0.786 43 R CB -2.043 28.158 30.300 -0.165 0.000 1.327 43 R HN 0.150 nan 8.270 nan 0.000 0.454 44 K N 1.578 121.992 120.400 0.022 0.000 2.383 44 K HA 0.115 4.436 4.320 0.000 0.000 0.286 44 K C 0.076 176.761 176.600 0.141 0.000 1.051 44 K CA -0.211 56.123 56.287 0.078 0.000 0.974 44 K CB 0.468 33.037 32.500 0.115 0.000 0.968 44 K HN 0.130 nan 8.250 nan 0.000 0.475 45 N N 4.599 123.317 118.700 0.030 0.000 2.399 45 N HA 0.031 4.771 4.740 0.000 0.000 0.250 45 N C -1.888 173.505 175.510 -0.194 0.000 1.272 45 N CA -1.096 51.931 53.050 -0.039 0.000 0.928 45 N CB 0.849 39.309 38.487 -0.046 0.000 1.158 45 N HN 0.503 nan 8.380 nan 0.000 0.463 46 P HA 0.134 nan 4.420 nan 0.000 0.232 46 P C 0.954 178.083 177.300 -0.284 0.000 1.170 46 P CA 0.514 63.273 63.100 -0.569 0.000 0.824 46 P CB 0.549 31.707 31.700 -0.904 0.000 0.896 47 R N 0.307 120.681 120.500 -0.211 0.000 2.148 47 R HA 0.017 4.358 4.340 0.000 0.000 0.227 47 R C 2.353 178.538 176.300 -0.192 0.000 1.103 47 R CA 0.745 56.739 56.100 -0.177 0.000 0.983 47 R CB -0.603 29.606 30.300 -0.153 0.000 0.874 47 R HN 0.227 nan 8.270 nan 0.000 0.451 48 R N 0.098 120.510 120.500 -0.146 0.000 2.081 48 R HA -0.087 4.253 4.340 0.000 0.000 0.235 48 R C 0.442 176.686 176.300 -0.095 0.000 1.131 48 R CA 1.403 57.435 56.100 -0.113 0.000 0.960 48 R CB 0.035 30.294 30.300 -0.067 0.000 0.856 48 R HN 0.134 nan 8.270 nan 0.000 0.436 49 I N -2.768 117.761 120.570 -0.069 0.000 5.423 49 I HA -0.108 4.062 4.170 0.000 0.000 0.230 49 I C 0.098 176.231 176.117 0.026 0.000 1.812 49 I CA 0.061 61.350 61.300 -0.018 0.000 1.903 49 I CB -0.862 37.144 38.000 0.009 0.000 3.338 49 I HN 0.065 nan 8.210 nan 0.000 0.208 50 A N 4.962 127.791 122.820 0.015 0.000 1.843 50 A HA 0.014 4.334 4.320 0.000 0.000 0.213 50 A C 1.664 179.370 177.584 0.203 0.000 1.202 50 A CA 1.593 53.694 52.037 0.108 0.000 0.607 50 A CB -0.593 18.482 19.000 0.126 0.000 0.847 50 A HN 0.907 nan 8.150 nan 0.000 0.445 51 W N 0.260 121.613 121.300 0.088 0.000 2.484 51 W HA 0.073 4.733 4.660 0.000 0.000 0.320 51 W C 0.588 177.151 176.519 0.073 0.000 1.159 51 W CA 1.163 58.555 57.345 0.079 0.000 1.352 51 W CB -1.047 28.461 29.460 0.079 0.000 1.185 51 W HN 0.271 nan 8.180 nan 0.000 0.470 52 T N 2.121 116.749 114.554 0.123 0.000 2.737 52 T HA 0.250 4.600 4.350 0.000 0.000 0.296 52 T C 1.019 175.188 174.700 -0.885 0.000 0.922 52 T CA 0.182 62.145 62.100 -0.228 0.000 1.079 52 T CB 1.176 70.024 68.868 -0.033 0.000 0.892 52 T HN 0.195 nan 8.240 nan 0.000 0.514 53 V N 5.080 124.629 119.914 -0.607 0.000 2.300 53 V HA 0.171 4.292 4.120 0.000 0.000 0.233 53 V C 2.263 178.096 176.094 -0.435 0.000 1.052 53 V CA 0.830 62.722 62.300 -0.681 0.000 1.026 53 V CB -1.333 30.369 31.823 -0.200 0.000 0.661 53 V HN 0.740 nan 8.190 nan 0.000 0.470 54 L N -1.213 119.873 121.223 -0.228 0.000 2.395 54 L HA 0.129 4.469 4.340 0.000 0.000 0.218 54 L C 1.921 178.773 176.870 -0.030 0.000 1.130 54 L CA 0.729 55.495 54.840 -0.123 0.000 0.826 54 L CB -0.264 41.712 42.059 -0.139 0.000 0.941 54 L HN 0.437 nan 8.230 nan 0.000 0.451 55 F N 1.738 121.557 119.950 -0.219 0.000 1.975 55 F HA -0.153 4.374 4.527 0.000 0.000 0.281 55 F C 1.268 176.983 175.800 -0.141 0.000 1.433 55 F CA 0.763 58.662 58.000 -0.169 0.000 1.177 55 F CB -0.415 38.472 39.000 -0.188 0.000 1.306 55 F HN 0.089 nan 8.300 nan 0.000 0.563 56 R N -0.172 119.975 120.500 -0.589 0.000 3.332 56 R HA -0.212 4.128 4.340 0.000 0.000 0.263 56 R C 0.178 176.355 176.300 -0.205 0.000 1.053 56 R CA 1.047 56.886 56.100 -0.435 0.000 0.705 56 R CB -1.759 28.388 30.300 -0.254 0.000 1.166 56 R HN 0.715 nan 8.270 nan 0.000 0.427 57 K N -1.950 118.359 120.400 -0.153 0.000 3.861 57 K HA 0.693 5.013 4.320 0.000 0.000 0.225 57 K C 0.369 177.007 176.600 0.063 0.000 1.097 57 K CA -0.521 55.771 56.287 0.009 0.000 1.792 57 K CB 0.346 32.904 32.500 0.096 0.000 2.642 57 K HN 0.183 nan 8.250 nan 0.000 0.702 58 H N -2.439 116.620 119.070 -0.017 0.000 2.837 58 H HA 0.343 4.899 4.556 0.000 0.000 0.256 58 H C -1.474 173.868 175.328 0.023 0.000 1.467 58 H CA 1.014 57.057 56.048 -0.009 0.000 1.131 58 H CB 0.182 29.927 29.762 -0.030 0.000 1.788 58 H HN 1.142 nan 8.280 nan 0.000 0.568 59 H N -2.724 116.320 119.070 -0.044 0.000 3.023 59 H HA 0.544 5.100 4.556 0.000 0.000 0.196 59 H C 0.194 175.291 175.328 -0.385 0.000 1.117 59 H CA 0.784 56.756 56.048 -0.127 0.000 1.509 59 H CB -1.987 nan 29.762 nan 0.000 1.746 59 H HN 1.704 nan 8.280 nan 0.000 0.361 60 K N -1.780 118.499 120.400 -0.203 0.000 6.589 60 K HA 0.831 5.151 4.320 0.000 0.000 0.697 60 K C 1.133 177.687 176.600 -0.077 0.000 1.124 60 K CA 1.790 57.981 56.287 -0.159 0.000 1.067 60 K CB -1.988 nan 32.500 nan 0.000 1.848 60 K HN 2.608 nan 8.250 nan 0.000 0.963 61 K N 0.395 120.771 120.400 -0.039 0.000 2.233 61 K HA 0.698 5.018 4.320 0.000 0.000 0.239 61 K C 1.465 178.061 176.600 -0.007 0.000 1.064 61 K CA 0.723 57.001 56.287 -0.016 0.000 0.884 61 K CB -0.460 nan 32.500 nan 0.000 1.166 61 K HN 2.020 nan 8.250 nan 0.000 0.512 62 G N -1.315 107.484 108.800 -0.002 0.000 2.479 62 G HA2 0.437 4.397 3.960 0.000 0.000 0.275 62 G HA3 0.437 4.397 3.960 0.000 0.000 0.275 62 G C 0.458 175.362 174.900 0.007 0.000 1.421 62 G CA 0.121 45.221 45.100 0.001 0.000 1.059 62 G HN 1.595 nan 8.290 nan 0.000 0.535 63 I N -2.310 118.265 120.570 0.008 0.000 8.979 63 I HA -0.232 3.938 4.170 0.000 0.000 0.126 63 I C -0.193 175.926 176.117 0.004 0.000 1.836 63 I CA 0.718 62.022 61.300 0.007 0.000 2.082 63 I CB 0.034 38.040 38.000 0.009 0.000 3.879 63 I HN 0.781 nan 8.210 nan 0.000 0.183 64 T N 6.410 120.966 114.554 0.003 0.000 2.794 64 T HA 0.503 4.854 4.350 0.000 0.000 0.280 64 T C -0.230 174.471 174.700 0.002 0.000 0.987 64 T CA -0.312 61.790 62.100 0.004 0.000 0.993 64 T CB 1.384 70.255 68.868 0.004 0.000 0.939 64 T HN 0.621 nan 8.240 nan 0.000 0.449 65 E N 2.808 123.009 120.200 0.002 0.000 3.099 65 E HA 0.534 4.884 4.350 0.000 0.000 0.259 65 E C -0.844 175.757 176.600 0.001 0.000 1.274 65 E CA -0.168 56.232 56.400 0.001 0.000 1.111 65 E CB 0.449 30.148 29.700 -0.000 0.000 1.327 65 E HN 0.797 nan 8.360 nan 0.000 0.652 66 E N -0.758 119.442 120.200 0.001 0.000 7.243 66 E HA -0.034 4.316 4.350 0.000 0.000 0.192 66 E C -1.487 175.114 176.600 0.000 0.000 0.948 66 E CA 0.547 56.948 56.400 0.001 0.000 1.637 66 E CB -1.430 28.271 29.700 0.002 0.000 0.907 66 E HN 0.707 nan 8.360 nan 0.000 0.281 67 V N -0.100 119.814 119.914 0.000 0.000 7.029 67 V HA -0.190 3.930 4.120 0.000 0.000 0.378 67 V C 1.486 177.580 176.094 -0.001 0.000 0.347 67 V CA 1.000 63.300 62.300 -0.000 0.000 0.762 67 V CB -2.682 29.141 31.823 -0.000 0.000 0.251 67 V HN 1.063 nan 8.190 nan 0.000 1.405 68 A N 0.931 123.751 122.820 -0.001 0.000 2.054 68 A HA 0.051 4.371 4.320 0.000 0.000 0.223 68 A C 1.289 178.872 177.584 -0.002 0.000 1.169 68 A CA 2.860 54.895 52.037 -0.002 0.000 0.655 68 A CB -0.338 18.660 19.000 -0.003 0.000 0.812 68 A HN 2.577 nan 8.150 nan 0.000 0.462 69 K N -4.529 115.870 120.400 -0.002 0.000 2.985 69 K HA -0.095 4.225 4.320 0.000 0.000 0.599 69 K C -0.298 176.301 176.600 -0.001 0.000 2.574 69 K CA 1.102 57.388 56.287 -0.001 0.000 1.987 69 K CB -0.674 31.825 32.500 -0.001 0.000 2.747 69 K HN 0.410 nan 8.250 nan 0.000 0.148 70 K N -0.293 120.106 120.400 -0.001 0.000 7.718 70 K HA 0.100 4.421 4.320 0.000 0.000 0.939 70 K C -1.136 175.464 176.600 -0.001 0.000 0.881 70 K CA -0.322 55.964 56.287 -0.001 0.000 1.002 70 K CB -0.436 32.063 32.500 -0.001 0.000 1.930 70 K HN 0.740 nan 8.250 nan 0.000 0.951 71 R N 0.538 121.037 120.500 -0.001 0.000 2.368 71 R HA 0.562 4.902 4.340 0.000 0.000 0.302 71 R C 0.240 176.540 176.300 -0.000 0.000 1.002 71 R CA 0.420 56.520 56.100 -0.001 0.000 0.929 71 R CB 1.083 31.382 30.300 -0.001 0.000 1.073 71 R HN 0.604 nan 8.270 nan 0.000 0.464 72 S N 1.744 117.444 115.700 -0.000 0.000 3.446 72 S HA -0.047 4.423 4.470 0.000 0.000 0.129 72 S C -0.463 174.137 174.600 -0.000 0.000 0.819 72 S CA -0.228 57.972 58.200 -0.000 0.000 1.474 72 S CB -0.209 62.991 63.200 -0.000 0.000 1.037 72 S HN 0.842 nan 8.310 nan 0.000 0.680 73 R N 0.000 120.500 120.500 -0.000 0.000 2.786 73 R HA 0.000 4.340 4.340 0.000 0.000 0.208 73 R CA 0.000 56.100 56.100 0.000 0.000 0.921 73 R CB 0.000 30.300 30.300 0.000 0.000 0.687 73 R HN 0.000 nan 8.270 nan 0.000 0.535