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 3pes_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXLAEFEDRV AGIPCLIVVT YWEPYVPAKV SGPPEYCYPA EGGCGEWEVR DATA SEQUENCE DRRGRPAPWL ERKLTEAERE RIDQAVFDRX EGR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.627 177.584 0.071 0.000 1.274 0 A CA 0.000 52.077 52.037 0.066 0.000 0.836 0 A CB 0.000 19.031 19.000 0.052 0.000 0.831 3 A N 0.360 123.206 122.820 0.045 0.000 2.604 3 A HA 0.813 5.133 4.320 -0.001 0.000 0.295 3 A C -1.296 176.331 177.584 0.072 0.000 1.067 3 A CA 0.435 52.501 52.037 0.049 0.000 0.683 3 A CB 1.583 20.602 19.000 0.031 0.000 1.281 3 A HN 0.109 nan 8.150 nan 0.000 0.407 4 E N 0.116 120.363 120.200 0.078 0.000 2.293 4 E HA 0.814 5.164 4.350 -0.001 0.000 0.270 4 E C -1.094 175.584 176.600 0.130 0.000 0.879 4 E CA -0.285 56.132 56.400 0.028 0.000 0.756 4 E CB 1.521 31.215 29.700 -0.010 0.000 1.208 4 E HN 1.884 nan 8.360 nan 0.000 0.428 5 F N -2.157 117.760 119.950 -0.056 0.000 2.631 5 F HA 0.843 5.370 4.527 -0.001 0.000 0.308 5 F C 0.083 175.849 175.800 -0.058 0.000 1.097 5 F CA -0.973 56.988 58.000 -0.064 0.000 0.952 5 F CB 1.059 40.004 39.000 -0.092 0.000 1.307 5 F HN 0.616 nan 8.300 nan 0.000 0.450 6 E N 1.508 121.773 120.200 0.108 0.000 2.338 6 E HA 0.491 4.841 4.350 -0.001 0.000 0.272 6 E C -1.330 175.320 176.600 0.084 0.000 1.029 6 E CA 0.067 56.484 56.400 0.028 0.000 0.872 6 E CB 0.828 30.552 29.700 0.041 0.000 1.015 6 E HN 0.815 nan 8.360 nan 0.000 0.417 7 D N 0.109 120.499 120.400 -0.017 0.000 3.236 7 D HA 0.501 5.141 4.640 -0.001 0.000 0.325 7 D C -0.763 175.527 176.300 -0.017 0.000 1.352 7 D CA -0.417 53.591 54.000 0.013 0.000 0.979 7 D CB 1.330 42.131 40.800 0.001 0.000 1.410 7 D HN 0.404 nan 8.370 nan 0.000 0.588 8 R N -0.120 120.369 120.500 -0.017 0.000 2.740 8 R HA 0.611 4.951 4.340 -0.001 0.000 0.273 8 R C -1.267 175.027 176.300 -0.010 0.000 0.998 8 R CA -0.867 55.230 56.100 -0.006 0.000 0.900 8 R CB 2.490 32.796 30.300 0.010 0.000 1.223 8 R HN 0.087 nan 8.270 nan 0.000 0.466 9 V N 1.938 121.856 119.914 0.006 0.000 2.378 9 V HA 0.353 4.473 4.120 -0.001 0.000 0.288 9 V C 0.335 176.448 176.094 0.032 0.000 1.016 9 V CA -0.228 62.084 62.300 0.020 0.000 0.840 9 V CB 1.323 33.158 31.823 0.020 0.000 0.994 9 V HN 1.063 nan 8.190 nan 0.000 0.431 10 A N 4.337 127.177 122.820 0.033 0.000 2.596 10 A HA -0.007 4.313 4.320 -0.001 0.000 0.300 10 A C 1.785 179.389 177.584 0.033 0.000 1.495 10 A CA 1.489 53.547 52.037 0.034 0.000 0.769 10 A CB -1.505 17.519 19.000 0.040 0.000 1.047 10 A HN 2.602 nan 8.150 nan 0.000 0.436 11 G N -2.486 106.331 108.800 0.028 0.000 2.205 11 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.261 11 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.261 11 G C 0.156 175.076 174.900 0.033 0.000 0.980 11 G CA 0.391 45.507 45.100 0.027 0.000 0.632 11 G HN 1.446 nan 8.290 nan 0.000 0.533 12 I N 2.489 123.085 120.570 0.042 0.000 2.331 12 I HA 0.324 4.494 4.170 -0.001 0.000 0.292 12 I C -1.991 174.155 176.117 0.048 0.000 0.998 12 I CA -2.425 58.909 61.300 0.057 0.000 1.267 12 I CB 1.555 39.608 38.000 0.088 0.000 1.386 12 I HN -0.158 nan 8.210 nan 0.000 0.476 13 P HA 0.047 nan 4.420 nan 0.000 0.266 13 P C -0.746 176.575 177.300 0.036 0.000 1.195 13 P CA -0.218 62.903 63.100 0.035 0.000 0.768 13 P CB 0.457 32.179 31.700 0.038 0.000 0.838 14 C N 2.005 121.304 119.300 -0.001 0.000 3.314 14 C HA 0.743 5.203 4.460 -0.001 0.000 0.344 14 C C -1.422 173.525 174.990 -0.073 0.000 1.461 14 C CA -0.955 58.048 59.018 -0.026 0.000 1.249 14 C CB 0.386 28.093 27.740 -0.054 0.000 1.632 14 C HN 0.424 nan 8.230 nan 0.000 0.452 15 L N 1.640 122.802 121.223 -0.102 0.000 2.329 15 L HA 0.748 5.087 4.340 -0.001 0.000 0.279 15 L C -0.662 176.054 176.870 -0.256 0.000 1.014 15 L CA -0.809 53.931 54.840 -0.167 0.000 0.814 15 L CB 1.360 43.357 42.059 -0.102 0.000 1.257 15 L HN 0.631 nan 8.230 nan 0.000 0.424 16 I N 5.647 125.912 120.570 -0.509 0.000 2.321 16 I HA 0.349 4.518 4.170 -0.001 0.000 0.291 16 I C -0.317 175.542 176.117 -0.430 0.000 0.998 16 I CA -0.523 60.429 61.300 -0.579 0.000 1.227 16 I CB 1.485 38.772 38.000 -1.188 0.000 1.368 16 I HN 0.183 nan 8.210 nan 0.000 0.466 17 V N 7.317 127.154 119.914 -0.127 0.000 2.417 17 V HA 0.353 4.473 4.120 -0.001 0.000 0.291 17 V C 0.122 176.278 176.094 0.104 0.000 1.024 17 V CA -0.760 61.526 62.300 -0.023 0.000 0.861 17 V CB 2.243 34.067 31.823 0.002 0.000 0.985 17 V HN 0.410 nan 8.190 nan 0.000 0.436 18 V N 4.851 124.840 119.914 0.125 0.000 2.406 18 V HA 0.252 4.372 4.120 -0.001 0.000 0.272 18 V C 1.243 177.447 176.094 0.184 0.000 1.043 18 V CA 0.376 62.804 62.300 0.215 0.000 0.915 18 V CB 1.154 33.084 31.823 0.180 0.000 0.988 18 V HN 1.073 nan 8.190 nan 0.000 0.466 19 T N 0.947 115.634 114.554 0.222 0.000 3.015 19 T HA 0.186 4.536 4.350 -0.001 0.000 0.250 19 T C 0.004 174.865 174.700 0.268 0.000 1.057 19 T CA 0.253 62.468 62.100 0.191 0.000 1.066 19 T CB 0.071 69.028 68.868 0.148 0.000 0.959 19 T HN 0.471 nan 8.240 nan 0.000 0.488 20 Y N 0.087 120.500 120.300 0.187 0.000 2.479 20 Y HA 0.506 5.056 4.550 -0.001 0.000 0.338 20 Y C -2.244 173.855 175.900 0.332 0.000 1.055 20 Y CA -2.129 56.083 58.100 0.187 0.000 1.023 20 Y CB 1.752 40.276 38.460 0.106 0.000 1.287 20 Y HN 0.299 nan 8.280 nan 0.000 0.447 21 W N 7.133 128.026 121.300 -0.678 0.000 2.830 21 W HA 0.391 5.051 4.660 0.000 0.000 0.335 21 W C -1.500 174.702 176.519 -0.528 0.000 1.043 21 W CA -0.670 56.448 57.345 -0.378 0.000 1.239 21 W CB 2.077 31.436 29.460 -0.169 0.000 1.378 21 W HN 0.682 nan 8.180 nan 0.000 0.456 22 E N 7.067 126.690 120.200 -0.961 0.000 2.081 22 E HA 0.368 4.718 4.350 -0.001 0.000 0.281 22 E C -2.316 173.828 176.600 -0.761 0.000 0.986 22 E CA -2.385 53.646 56.400 -0.615 0.000 0.796 22 E CB 1.237 30.778 29.700 -0.265 0.000 1.085 22 E HN -0.045 nan 8.360 nan 0.000 0.398 23 P HA -0.068 nan 4.420 nan 0.000 0.266 23 P C -1.075 176.213 177.300 -0.020 0.000 1.195 23 P CA 0.049 63.111 63.100 -0.063 0.000 0.768 23 P CB 0.151 31.874 31.700 0.037 0.000 0.838 24 Y N 3.694 123.992 120.300 -0.004 0.000 2.526 24 Y HA 0.222 4.772 4.550 0.000 0.000 0.330 24 Y C -0.328 175.607 175.900 0.059 0.000 1.156 24 Y CA 0.377 58.512 58.100 0.059 0.000 1.419 24 Y CB 0.303 38.864 38.460 0.168 0.000 1.250 24 Y HN 0.054 nan 8.280 nan 0.000 0.540 25 V N 9.211 128.836 119.914 -0.482 0.000 2.407 25 V HA 0.334 4.454 4.120 -0.001 0.000 0.291 25 V C -2.148 173.629 176.094 -0.528 0.000 1.018 25 V CA -2.090 60.018 62.300 -0.320 0.000 0.842 25 V CB 1.390 33.118 31.823 -0.158 0.000 0.996 25 V HN 0.723 nan 8.190 nan 0.000 0.426 26 P HA 0.163 nan 4.420 nan 0.000 0.269 26 P C -0.145 177.117 177.300 -0.064 0.000 1.209 26 P CA 0.074 63.086 63.100 -0.148 0.000 0.776 26 P CB 0.826 32.560 31.700 0.057 0.000 0.876 27 A N 2.529 125.322 122.820 -0.046 0.000 2.466 27 A HA 0.182 4.502 4.320 -0.001 0.000 0.238 27 A C 0.469 177.919 177.584 -0.223 0.000 1.074 27 A CA 0.105 52.099 52.037 -0.072 0.000 0.774 27 A CB -0.255 18.725 19.000 -0.033 0.000 1.015 27 A HN 0.472 nan 8.150 nan 0.000 0.498 28 K N 1.099 121.134 120.400 -0.609 0.000 2.253 28 K HA 0.428 4.747 4.320 -0.001 0.000 0.277 28 K C 0.229 176.625 176.600 -0.341 0.000 1.053 28 K CA 0.342 56.264 56.287 -0.608 0.000 0.892 28 K CB 0.979 32.788 32.500 -1.152 0.000 1.102 28 K HN 0.789 nan 8.250 nan 0.000 0.469 29 V N 0.455 120.263 119.914 -0.178 0.000 3.539 29 V HA 0.241 4.361 4.120 -0.001 0.000 0.262 29 V C 0.298 176.356 176.094 -0.060 0.000 1.381 29 V CA 0.375 62.617 62.300 -0.096 0.000 1.060 29 V CB -0.120 31.670 31.823 -0.054 0.000 0.842 29 V HN 0.590 nan 8.190 nan 0.000 0.445 30 S N 1.078 116.742 115.700 -0.061 0.000 2.580 30 S HA 0.702 5.171 4.470 -0.001 0.000 0.274 30 S C 0.594 175.180 174.600 -0.023 0.000 1.329 30 S CA 0.472 58.651 58.200 -0.035 0.000 1.036 30 S CB 0.577 63.757 63.200 -0.033 0.000 0.919 30 S HN 2.244 nan 8.310 nan 0.000 0.515 31 G N 2.004 110.803 108.800 -0.002 0.000 2.660 31 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.247 31 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.247 31 G C -3.174 171.764 174.900 0.064 0.000 1.328 31 G CA -0.798 44.317 45.100 0.025 0.000 0.884 31 G HN 0.817 nan 8.290 nan 0.000 0.531 32 P HA 0.293 nan 4.420 nan 0.000 0.269 32 P C -1.740 175.619 177.300 0.098 0.000 1.209 32 P CA -0.950 62.225 63.100 0.124 0.000 0.776 32 P CB 0.391 32.208 31.700 0.195 0.000 0.876 33 P HA -0.166 nan 4.420 nan 0.000 0.219 33 P C 0.940 178.232 177.300 -0.013 0.000 1.146 33 P CA 1.322 64.428 63.100 0.011 0.000 0.808 33 P CB 0.039 31.738 31.700 -0.002 0.000 0.779 34 E N -1.790 118.363 120.200 -0.077 0.000 2.265 34 E HA -0.171 4.179 4.350 -0.001 0.000 0.196 34 E C 1.057 177.497 176.600 -0.267 0.000 0.996 34 E CA 1.141 57.412 56.400 -0.214 0.000 0.832 34 E CB -0.739 28.739 29.700 -0.369 0.000 0.756 34 E HN 0.466 nan 8.360 nan 0.000 0.491 35 Y N -1.304 119.013 120.300 0.028 0.000 2.458 35 Y HA 0.201 4.751 4.550 -0.001 0.000 0.256 35 Y C 0.615 176.537 175.900 0.038 0.000 1.159 35 Y CA -0.769 57.362 58.100 0.051 0.000 1.261 35 Y CB 0.150 38.629 38.460 0.031 0.000 1.119 35 Y HN -0.064 nan 8.280 nan 0.000 0.524 36 C N 1.306 120.667 119.300 0.100 0.000 2.595 36 C HA 0.421 4.881 4.460 -0.001 0.000 0.384 36 C C -0.280 174.732 174.990 0.038 0.000 1.289 36 C CA -0.285 58.706 59.018 -0.044 0.000 2.372 36 C CB -0.925 26.791 27.740 -0.041 0.000 2.593 36 C HN 0.474 nan 8.230 nan 0.000 0.639 37 Y N -0.115 120.201 120.300 0.027 0.000 2.592 37 Y HA 0.647 5.197 4.550 -0.001 0.000 0.334 37 Y C -3.027 172.872 175.900 -0.001 0.000 1.136 37 Y CA -2.975 55.130 58.100 0.010 0.000 1.042 37 Y CB -0.183 38.281 38.460 0.007 0.000 1.325 37 Y HN 0.429 nan 8.280 nan 0.000 0.457 38 P HA 0.351 nan 4.420 nan 0.000 0.274 38 P C -0.297 177.082 177.300 0.133 0.000 1.246 38 P CA -0.080 63.090 63.100 0.118 0.000 0.795 38 P CB 0.880 32.630 31.700 0.082 0.000 1.006 39 A N 1.346 124.193 122.820 0.045 0.000 2.448 39 A HA 0.201 4.521 4.320 -0.001 0.000 0.239 39 A C 0.263 177.807 177.584 -0.067 0.000 1.080 39 A CA 0.104 52.099 52.037 -0.070 0.000 0.779 39 A CB -0.285 18.660 19.000 -0.092 0.000 1.026 39 A HN 0.582 nan 8.150 nan 0.000 0.499 40 E N -0.491 119.604 120.200 -0.175 0.000 2.336 40 E HA 0.556 4.905 4.350 -0.001 0.000 0.267 40 E C 0.430 176.960 176.600 -0.117 0.000 0.906 40 E CA -0.302 56.035 56.400 -0.105 0.000 0.781 40 E CB 1.828 31.474 29.700 -0.090 0.000 1.261 40 E HN 1.487 nan 8.360 nan 0.000 0.436 41 G N 0.656 109.428 108.800 -0.047 0.000 2.569 41 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.259 41 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.259 41 G C 0.660 175.603 174.900 0.071 0.000 1.263 41 G CA 0.084 45.142 45.100 -0.071 0.000 0.928 41 G HN 1.480 nan 8.290 nan 0.000 0.572 42 G N -2.597 106.189 108.800 -0.023 0.000 2.225 42 G HA2 0.221 4.180 3.960 -0.001 0.000 0.264 42 G HA3 0.221 4.180 3.960 -0.001 0.000 0.264 42 G C 1.085 175.977 174.900 -0.014 0.000 1.060 42 G CA 1.229 46.480 45.100 0.251 0.000 0.833 42 G HN 2.888 nan 8.290 nan 0.000 0.498 43 C N -3.015 115.827 119.300 -0.763 0.000 3.295 43 C HA 1.089 5.549 4.460 -0.001 0.000 0.341 43 C C 0.829 175.476 174.990 -0.571 0.000 1.418 43 C CA 0.020 58.790 59.018 -0.414 0.000 1.240 43 C CB 1.710 29.434 27.740 -0.027 0.000 1.562 43 C HN 2.250 nan 8.230 nan 0.000 0.457 44 G N 0.286 109.143 108.800 0.094 0.000 2.435 44 G HA2 0.559 4.518 3.960 -0.001 0.000 0.228 44 G HA3 0.559 4.518 3.960 -0.001 0.000 0.228 44 G C -2.110 173.032 174.900 0.403 0.000 1.198 44 G CA 0.133 45.439 45.100 0.344 0.000 0.948 44 G HN 1.123 nan 8.290 nan 0.000 0.487 45 E N -0.034 120.433 120.200 0.445 0.000 2.272 45 E HA 0.664 5.014 4.350 -0.001 0.000 0.269 45 E C -1.041 175.751 176.600 0.320 0.000 0.877 45 E CA -0.893 55.650 56.400 0.238 0.000 0.755 45 E CB 1.334 31.124 29.700 0.150 0.000 1.192 45 E HN 0.757 nan 8.360 nan 0.000 0.422 46 W N 2.213 123.597 121.300 0.141 0.000 3.062 46 W HA 0.753 5.413 4.660 0.001 0.000 0.336 46 W C -1.053 175.479 176.519 0.023 0.000 1.224 46 W CA -0.818 56.577 57.345 0.083 0.000 1.159 46 W CB 0.803 30.315 29.460 0.087 0.000 1.454 46 W HN 0.461 nan 8.180 nan 0.000 0.569 47 E N 0.824 121.207 120.200 0.306 0.000 2.367 47 E HA 0.418 4.768 4.350 -0.001 0.000 0.273 47 E C -1.134 175.589 176.600 0.205 0.000 0.903 47 E CA -1.098 55.377 56.400 0.126 0.000 0.764 47 E CB 3.301 33.008 29.700 0.010 0.000 1.252 47 E HN 0.192 nan 8.360 nan 0.000 0.446 48 V N 2.822 122.806 119.914 0.116 0.000 2.530 48 V HA 0.365 4.484 4.120 -0.001 0.000 0.282 48 V C 0.211 176.239 176.094 -0.110 0.000 1.048 48 V CA -0.295 62.011 62.300 0.009 0.000 0.997 48 V CB 0.433 32.245 31.823 -0.018 0.000 0.987 48 V HN 0.523 nan 8.190 nan 0.000 0.477 49 R N 2.043 122.470 120.500 -0.122 0.000 2.867 49 R HA 0.444 4.783 4.340 -0.001 0.000 0.268 49 R C -0.912 175.325 176.300 -0.105 0.000 1.014 49 R CA -0.898 55.126 56.100 -0.127 0.000 0.946 49 R CB 1.768 32.027 30.300 -0.068 0.000 1.208 49 R HN 0.891 nan 8.270 nan 0.000 0.477 50 D N -0.267 120.110 120.400 -0.039 0.000 2.414 50 D HA 0.011 4.651 4.640 -0.001 0.000 0.251 50 D C 0.913 177.242 176.300 0.048 0.000 1.252 50 D CA -0.414 53.635 54.000 0.082 0.000 0.999 50 D CB 0.572 41.528 40.800 0.260 0.000 1.093 50 D HN 0.551 nan 8.370 nan 0.000 0.515 51 R N -0.490 120.048 120.500 0.064 0.000 2.285 51 R HA -0.007 4.332 4.340 -0.001 0.000 0.213 51 R C 1.332 177.651 176.300 0.031 0.000 1.068 51 R CA 0.742 56.863 56.100 0.035 0.000 1.004 51 R CB -0.309 30.015 30.300 0.039 0.000 0.873 51 R HN 0.286 nan 8.270 nan 0.000 0.467 52 R N 0.189 120.716 120.500 0.045 0.000 2.334 52 R HA 0.142 4.481 4.340 -0.001 0.000 0.220 52 R C 0.570 176.888 176.300 0.030 0.000 0.917 52 R CA 0.481 56.603 56.100 0.037 0.000 1.073 52 R CB 0.734 31.062 30.300 0.046 0.000 1.056 52 R HN 0.553 nan 8.270 nan 0.000 0.506 53 G N 1.515 110.327 108.800 0.021 0.000 2.159 53 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.256 53 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.256 53 G C 0.033 174.941 174.900 0.012 0.000 0.977 53 G CA -0.069 45.035 45.100 0.007 0.000 0.652 53 G HN 0.272 nan 8.290 nan 0.000 0.531 54 R N 0.610 121.131 120.500 0.034 0.000 2.560 54 R HA 0.435 4.775 4.340 -0.001 0.000 0.270 54 R C -2.312 173.992 176.300 0.007 0.000 1.074 54 R CA -1.714 54.414 56.100 0.046 0.000 1.140 54 R CB 0.301 30.661 30.300 0.099 0.000 1.073 54 R HN 0.078 nan 8.270 nan 0.000 0.527 55 P HA -0.047 nan 4.420 nan 0.000 0.265 55 P C -1.018 176.140 177.300 -0.237 0.000 1.187 55 P CA 0.404 63.455 63.100 -0.081 0.000 0.766 55 P CB 0.644 32.330 31.700 -0.023 0.000 0.820 56 A N 4.651 127.154 122.820 -0.529 0.000 3.258 56 A HA 0.402 4.722 4.320 -0.001 0.000 0.318 56 A C -1.746 175.248 177.584 -0.984 0.000 0.990 56 A CA -1.040 50.150 52.037 -1.411 0.000 0.885 56 A CB 0.211 18.418 19.000 -1.322 0.000 1.090 56 A HN 0.294 nan 8.150 nan 0.000 0.479 57 P HA -0.188 nan 4.420 nan 0.000 0.218 57 P C 1.389 178.646 177.300 -0.071 0.000 1.148 57 P CA 1.452 64.463 63.100 -0.149 0.000 0.822 57 P CB -0.238 31.479 31.700 0.029 0.000 0.784 58 W N -0.221 121.085 121.300 0.011 0.000 2.363 58 W HA -0.063 4.596 4.660 -0.001 0.000 0.296 58 W C 1.729 178.258 176.519 0.017 0.000 1.212 58 W CA 0.603 57.955 57.345 0.012 0.000 1.260 58 W CB -1.721 27.744 29.460 0.010 0.000 1.131 58 W HN -0.174 nan 8.180 nan 0.000 0.530 59 L N 0.777 121.713 121.223 -0.478 0.000 2.162 59 L HA 0.006 4.346 4.340 -0.001 0.000 0.205 59 L C 3.161 179.943 176.870 -0.147 0.000 1.086 59 L CA 1.500 56.180 54.840 -0.266 0.000 0.778 59 L CB -1.411 40.410 42.059 -0.396 0.000 0.928 59 L HN 0.299 nan 8.230 nan 0.000 0.446 60 E N 0.892 120.975 120.200 -0.195 0.000 2.097 60 E HA -0.289 4.060 4.350 -0.001 0.000 0.196 60 E C 2.167 178.742 176.600 -0.043 0.000 1.000 60 E CA 1.713 58.052 56.400 -0.102 0.000 0.804 60 E CB -0.718 28.907 29.700 -0.125 0.000 0.740 60 E HN 0.467 nan 8.360 nan 0.000 0.454 61 R N -0.346 120.140 120.500 -0.023 0.000 2.193 61 R HA -0.029 4.311 4.340 -0.001 0.000 0.229 61 R C 2.330 178.645 176.300 0.026 0.000 1.110 61 R CA 1.337 57.445 56.100 0.012 0.000 0.988 61 R CB -0.045 30.278 30.300 0.039 0.000 0.871 61 R HN 0.332 nan 8.270 nan 0.000 0.458 62 K N 0.311 120.729 120.400 0.029 0.000 2.426 62 K HA 0.111 4.431 4.320 -0.001 0.000 0.193 62 K C 0.203 176.828 176.600 0.041 0.000 1.028 62 K CA 0.013 56.325 56.287 0.042 0.000 1.047 62 K CB 0.250 32.784 32.500 0.055 0.000 0.821 62 K HN 0.096 nan 8.250 nan 0.000 0.513 63 L N 2.569 123.816 121.223 0.040 0.000 2.499 63 L HA -0.012 4.328 4.340 -0.001 0.000 0.273 63 L C 0.849 177.752 176.870 0.055 0.000 1.195 63 L CA 0.084 54.962 54.840 0.064 0.000 0.882 63 L CB 0.333 42.442 42.059 0.084 0.000 1.133 63 L HN 0.185 nan 8.230 nan 0.000 0.483 64 T N -1.567 113.025 114.554 0.063 0.000 2.936 64 T HA 0.255 4.605 4.350 -0.001 0.000 0.282 64 T C 0.886 175.626 174.700 0.067 0.000 1.003 64 T CA -0.960 61.172 62.100 0.053 0.000 1.005 64 T CB 1.710 70.605 68.868 0.045 0.000 1.097 64 T HN 0.454 nan 8.240 nan 0.000 0.532 65 E N 0.578 120.811 120.200 0.055 0.000 2.118 65 E HA -0.117 4.233 4.350 -0.001 0.000 0.195 65 E C 2.371 179.014 176.600 0.072 0.000 0.992 65 E CA 1.538 57.976 56.400 0.063 0.000 0.804 65 E CB -0.924 28.803 29.700 0.045 0.000 0.741 65 E HN 0.812 nan 8.360 nan 0.000 0.458 66 A N 1.628 124.482 122.820 0.057 0.000 1.902 66 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 66 A C 2.076 179.699 177.584 0.064 0.000 1.181 66 A CA 1.397 53.465 52.037 0.052 0.000 0.623 66 A CB -0.285 18.738 19.000 0.038 0.000 0.818 66 A HN 0.074 nan 8.150 nan 0.000 0.443 67 E N -0.098 120.147 120.200 0.074 0.000 2.072 67 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 67 E C 2.246 178.928 176.600 0.138 0.000 0.985 67 E CA 0.966 57.416 56.400 0.083 0.000 0.801 67 E CB -0.320 29.429 29.700 0.082 0.000 0.750 67 E HN 0.621 nan 8.360 nan 0.000 0.452 68 R N 0.622 121.245 120.500 0.204 0.000 2.081 68 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 68 R C 2.397 178.876 176.300 0.298 0.000 1.131 68 R CA 1.394 57.710 56.100 0.361 0.000 0.960 68 R CB -0.208 30.259 30.300 0.279 0.000 0.856 68 R HN 0.249 nan 8.270 nan 0.000 0.436 69 E N 0.939 121.242 120.200 0.171 0.000 2.072 69 E HA -0.219 4.131 4.350 -0.001 0.000 0.191 69 E C 2.160 178.811 176.600 0.084 0.000 0.985 69 E CA 0.932 57.408 56.400 0.128 0.000 0.801 69 E CB 0.065 29.814 29.700 0.081 0.000 0.750 69 E HN 0.175 nan 8.360 nan 0.000 0.452 70 R N 0.420 120.952 120.500 0.053 0.000 2.073 70 R HA -0.121 4.219 4.340 -0.001 0.000 0.234 70 R C 2.370 178.652 176.300 -0.031 0.000 1.134 70 R CA 1.584 57.690 56.100 0.009 0.000 0.952 70 R CB -0.247 30.056 30.300 0.005 0.000 0.850 70 R HN 0.256 nan 8.270 nan 0.000 0.433 71 I N 1.011 121.534 120.570 -0.077 0.000 2.394 71 I HA -0.233 3.937 4.170 -0.001 0.000 0.251 71 I C 1.627 177.557 176.117 -0.312 0.000 1.136 71 I CA 0.984 62.103 61.300 -0.302 0.000 1.425 71 I CB -0.332 37.260 38.000 -0.680 0.000 1.079 71 I HN 0.169 nan 8.210 nan 0.000 0.425 72 D N 0.565 120.959 120.400 -0.010 0.000 2.116 72 D HA -0.267 4.372 4.640 -0.001 0.000 0.193 72 D C 2.108 178.490 176.300 0.136 0.000 0.998 72 D CA 1.406 55.529 54.000 0.204 0.000 0.836 72 D CB -0.202 40.788 40.800 0.317 0.000 0.951 72 D HN 0.270 nan 8.370 nan 0.000 0.449 73 Q N 0.344 120.179 119.800 0.058 0.000 2.123 73 Q HA 0.027 4.367 4.340 -0.001 0.000 0.199 73 Q C 1.868 177.867 176.000 -0.002 0.000 0.966 73 Q CA 1.616 57.438 55.803 0.031 0.000 0.845 73 Q CB -0.353 28.367 28.738 -0.029 0.000 0.907 73 Q HN 0.195 nan 8.270 nan 0.000 0.439 74 A N -0.562 122.214 122.820 -0.072 0.000 1.908 74 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 74 A C 2.231 179.635 177.584 -0.300 0.000 1.181 74 A CA 1.702 53.635 52.037 -0.174 0.000 0.627 74 A CB -0.843 18.105 19.000 -0.087 0.000 0.818 74 A HN 0.273 nan 8.150 nan 0.000 0.445 75 V N -1.348 118.477 119.914 -0.148 0.000 2.307 75 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 75 V C 2.253 178.102 176.094 -0.408 0.000 1.045 75 V CA 2.044 64.229 62.300 -0.192 0.000 1.024 75 V CB -0.968 30.823 31.823 -0.053 0.000 0.651 75 V HN 0.639 nan 8.190 nan 0.000 0.449 76 F N 1.470 121.246 119.950 -0.291 0.000 2.091 76 F HA -0.259 4.267 4.527 -0.001 0.000 0.299 76 F C 2.253 177.876 175.800 -0.296 0.000 1.103 76 F CA 2.230 60.093 58.000 -0.228 0.000 1.228 76 F CB -0.211 38.854 39.000 0.108 0.000 0.984 76 F HN 0.218 nan 8.300 nan 0.000 0.477 77 D N -0.022 120.388 120.400 0.017 0.000 2.144 77 D HA -0.125 4.515 4.640 -0.001 0.000 0.200 77 D C 1.374 177.494 176.300 -0.301 0.000 0.978 77 D CA 0.732 54.684 54.000 -0.080 0.000 0.833 77 D CB -0.440 40.306 40.800 -0.089 0.000 0.961 77 D HN 0.115 nan 8.370 nan 0.000 0.470 81 G N 0.773 109.450 108.800 -0.205 0.000 2.525 81 G HA2 0.686 4.645 3.960 -0.001 0.000 0.287 81 G HA3 0.686 4.645 3.960 -0.001 0.000 0.287 81 G C 0.182 175.021 174.900 -0.101 0.000 1.350 81 G CA 0.477 45.493 45.100 -0.140 0.000 1.039 81 G HN 0.302 nan 8.290 nan 0.000 0.513 82 R N 0.000 120.452 120.500 -0.079 0.000 2.786 82 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 82 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 82 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 82 R HN 0.000 nan 8.270 nan 0.000 0.535