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 3cc4_1_Z DATA FIRST_RESID 34 DATA SEQUENCE SSGRFGARYG RVSRRRVAEI ESEMNEDHAC PNCGEDRVDR QGTGIWQCSY DATA SEQUENCE CDYKFTGGSY KPETPGGKTV RRS 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 34 S HA 0.000 nan 4.470 nan 0.000 0.000 34 S C 0.000 174.519 174.600 -0.135 0.000 0.000 34 S CA 0.000 58.158 58.200 -0.069 0.000 0.000 34 S CB 0.000 63.165 63.200 -0.058 0.000 0.000 35 S N 1.892 117.524 115.700 -0.112 0.000 2.526 35 S HA 0.307 4.777 4.470 0.000 0.000 0.247 35 S C 1.494 176.036 174.600 -0.096 0.000 1.076 35 S CA 0.163 58.251 58.200 -0.188 0.000 1.105 35 S CB 0.324 63.536 63.200 0.020 0.000 0.793 35 S HN 0.612 nan 8.310 nan 0.000 0.458 36 G N 2.385 111.128 108.800 -0.096 0.000 2.572 36 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 36 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 36 G C 1.481 176.362 174.900 -0.032 0.000 1.133 36 G CA -0.105 44.974 45.100 -0.034 0.000 0.791 36 G HN 0.625 nan 8.290 nan 0.000 0.538 37 R N -0.684 119.741 120.500 -0.125 0.000 2.189 37 R HA 0.186 4.526 4.340 0.000 0.000 0.218 37 R C 1.687 178.046 176.300 0.099 0.000 1.074 37 R CA 0.650 56.696 56.100 -0.090 0.000 0.991 37 R CB -0.573 29.594 30.300 -0.221 0.000 0.883 37 R HN 0.381 nan 8.270 nan 0.000 0.457 38 F N 1.706 121.717 119.950 0.101 0.000 2.780 38 F HA 0.181 4.708 4.527 0.000 0.000 0.299 38 F C 1.785 177.626 175.800 0.068 0.000 1.146 38 F CA -0.050 58.064 58.000 0.190 0.000 1.428 38 F CB 0.195 39.373 39.000 0.297 0.000 1.115 38 F HN 0.381 nan 8.300 nan 0.000 0.583 39 G N 1.425 110.342 108.800 0.195 0.000 2.574 39 G HA2 -0.392 3.568 3.960 0.000 0.000 0.286 39 G HA3 -0.392 3.568 3.960 0.000 0.000 0.286 39 G C 0.829 175.758 174.900 0.048 0.000 1.212 39 G CA 0.128 45.276 45.100 0.080 0.000 0.979 39 G HN 0.431 nan 8.290 nan 0.000 0.557 40 A N 0.231 123.043 122.820 -0.012 0.000 2.307 40 A HA 0.518 4.838 4.320 0.000 0.000 0.218 40 A C 1.409 178.936 177.584 -0.096 0.000 1.228 40 A CA 1.004 53.021 52.037 -0.033 0.000 0.857 40 A CB -0.070 18.910 19.000 -0.034 0.000 0.897 40 A HN 0.592 nan 8.150 nan 0.000 0.495 41 R N -2.621 117.764 120.500 -0.192 0.000 2.549 41 R HA 0.509 4.849 4.340 0.000 0.000 0.259 41 R C 0.095 176.173 176.300 -0.371 0.000 1.095 41 R CA -0.315 55.507 56.100 -0.464 0.000 1.148 41 R CB 0.101 29.800 30.300 -1.001 0.000 1.181 41 R HN 0.380 nan 8.270 nan 0.000 0.571 42 Y N -1.438 118.820 120.300 -0.070 0.000 3.681 42 Y HA -0.353 4.197 4.550 -0.000 0.000 0.406 42 Y C 0.881 176.746 175.900 -0.059 0.000 1.163 42 Y CA 1.094 59.132 58.100 -0.104 0.000 2.338 42 Y CB -1.698 36.627 38.460 -0.227 0.000 0.885 42 Y HN 1.027 nan 8.280 nan 0.000 0.491 43 G N -0.419 108.428 108.800 0.079 0.000 2.662 43 G HA2 -0.119 3.841 3.960 0.000 0.000 0.686 43 G HA3 -0.119 3.841 3.960 0.000 0.000 0.686 43 G C 0.107 175.049 174.900 0.069 0.000 1.271 43 G CA -0.219 44.915 45.100 0.056 0.000 0.816 43 G HN 0.317 nan 8.290 nan 0.000 0.608 44 R N -0.104 120.425 120.500 0.049 0.000 2.148 44 R HA -0.144 4.196 4.340 0.000 0.000 0.230 44 R C 2.751 179.081 176.300 0.050 0.000 1.120 44 R CA 2.397 58.526 56.100 0.048 0.000 0.902 44 R CB -0.920 29.399 30.300 0.032 0.000 0.839 44 R HN 0.491 nan 8.270 nan 0.000 0.431 45 V N 0.825 120.760 119.914 0.036 0.000 2.317 45 V HA -0.301 3.819 4.120 0.000 0.000 0.251 45 V C 2.372 178.483 176.094 0.028 0.000 1.065 45 V CA 2.163 64.480 62.300 0.028 0.000 1.049 45 V CB -0.452 31.382 31.823 0.018 0.000 0.651 45 V HN 0.389 nan 8.190 nan 0.000 0.450 46 S N -0.143 115.575 115.700 0.030 0.000 2.355 46 S HA -0.180 4.290 4.470 0.000 0.000 0.222 46 S C 1.947 176.579 174.600 0.053 0.000 1.031 46 S CA 1.760 59.966 58.200 0.010 0.000 0.993 46 S CB -0.288 62.899 63.200 -0.022 0.000 0.859 46 S HN 0.794 nan 8.310 nan 0.000 0.453 47 R N 1.002 121.574 120.500 0.120 0.000 2.297 47 R HA 0.255 4.595 4.340 0.000 0.000 0.197 47 R C 2.077 178.459 176.300 0.137 0.000 0.943 47 R CA 0.347 56.580 56.100 0.221 0.000 1.038 47 R CB -0.112 30.395 30.300 0.345 0.000 0.957 47 R HN 0.197 nan 8.270 nan 0.000 0.484 48 R N 1.177 121.727 120.500 0.083 0.000 2.080 48 R HA 0.102 4.442 4.340 0.000 0.000 0.222 48 R C 1.850 178.172 176.300 0.037 0.000 1.107 48 R CA 0.641 56.773 56.100 0.053 0.000 0.980 48 R CB 0.087 30.411 30.300 0.040 0.000 0.879 48 R HN 0.172 nan 8.270 nan 0.000 0.439 49 R N -0.087 120.431 120.500 0.031 0.000 2.148 49 R HA -0.015 4.325 4.340 0.000 0.000 0.223 49 R C 2.068 178.363 176.300 -0.008 0.000 1.088 49 R CA 0.911 57.016 56.100 0.009 0.000 0.985 49 R CB 0.123 30.422 30.300 -0.001 0.000 0.880 49 R HN 0.105 nan 8.270 nan 0.000 0.451 50 V N 0.307 120.234 119.914 0.021 0.000 2.535 50 V HA -0.098 4.022 4.120 0.000 0.000 0.246 50 V C 2.269 178.359 176.094 -0.006 0.000 1.045 50 V CA 1.688 63.995 62.300 0.012 0.000 1.058 50 V CB -0.157 31.757 31.823 0.151 0.000 0.689 50 V HN 0.340 nan 8.190 nan 0.000 0.461 51 A N -0.278 122.551 122.820 0.015 0.000 1.898 51 A HA -0.210 4.110 4.320 0.000 0.000 0.216 51 A C 2.157 179.742 177.584 0.002 0.000 1.181 51 A CA 1.764 53.800 52.037 -0.001 0.000 0.620 51 A CB -0.368 18.640 19.000 0.012 0.000 0.819 51 A HN 0.594 nan 8.150 nan 0.000 0.442 52 E N -0.483 119.722 120.200 0.008 0.000 2.047 52 E HA -0.108 4.242 4.350 0.000 0.000 0.191 52 E C 1.881 178.493 176.600 0.020 0.000 0.987 52 E CA 1.137 57.546 56.400 0.015 0.000 0.799 52 E CB -0.223 29.487 29.700 0.017 0.000 0.752 52 E HN 0.665 nan 8.360 nan 0.000 0.449 53 I N 1.247 121.814 120.570 -0.004 0.000 2.252 53 I HA -0.232 3.938 4.170 0.000 0.000 0.245 53 I C 2.038 178.168 176.117 0.023 0.000 1.102 53 I CA 1.187 62.481 61.300 -0.009 0.000 1.385 53 I CB -0.051 37.872 38.000 -0.128 0.000 1.064 53 I HN 0.076 nan 8.210 nan 0.000 0.414 54 E N -0.444 119.752 120.200 -0.007 0.000 2.358 54 E HA -0.136 4.214 4.350 0.000 0.000 0.195 54 E C 2.153 178.784 176.600 0.051 0.000 1.010 54 E CA 0.715 57.128 56.400 0.021 0.000 0.856 54 E CB 0.074 29.759 29.700 -0.025 0.000 0.795 54 E HN 0.295 nan 8.360 nan 0.000 0.504 55 S N 0.851 116.576 115.700 0.042 0.000 2.377 55 S HA -0.143 4.327 4.470 0.000 0.000 0.223 55 S C 1.912 176.558 174.600 0.077 0.000 1.030 55 S CA 0.881 59.107 58.200 0.043 0.000 0.970 55 S CB 0.053 63.270 63.200 0.028 0.000 0.830 55 S HN 0.215 nan 8.310 nan 0.000 0.473 56 E N -0.044 120.220 120.200 0.105 0.000 2.274 56 E HA -0.060 4.290 4.350 0.000 0.000 0.194 56 E C 1.942 178.714 176.600 0.286 0.000 0.996 56 E CA 0.588 57.083 56.400 0.159 0.000 0.840 56 E CB -0.083 29.699 29.700 0.137 0.000 0.772 56 E HN 0.582 nan 8.360 nan 0.000 0.491 57 M N 0.403 120.178 119.600 0.290 0.000 2.193 57 M HA -0.069 4.411 4.480 0.000 0.000 0.265 57 M C 1.065 177.630 176.300 0.441 0.000 1.071 57 M CA 1.127 56.699 55.300 0.453 0.000 1.140 57 M CB 0.241 33.055 32.600 0.357 0.000 1.369 57 M HN -0.058 nan 8.290 nan 0.000 0.423 58 N N 1.151 119.986 118.700 0.225 0.000 2.515 58 N HA 0.011 4.751 4.740 0.000 0.000 0.185 58 N C -0.172 175.367 175.510 0.048 0.000 1.109 58 N CA 0.351 53.480 53.050 0.132 0.000 0.903 58 N CB -0.177 38.349 38.487 0.065 0.000 0.969 58 N HN 0.515 nan 8.380 nan 0.000 0.450 59 E N 0.696 120.883 120.200 -0.022 0.000 2.425 59 E HA -0.011 4.339 4.350 0.000 0.000 0.258 59 E C -0.551 175.748 176.600 -0.502 0.000 1.151 59 E CA 0.076 56.331 56.400 -0.242 0.000 0.958 59 E CB 0.479 30.025 29.700 -0.256 0.000 0.968 59 E HN 0.079 nan 8.360 nan 0.000 0.451 60 D N 1.583 121.770 120.400 -0.355 0.000 2.325 60 D HA 0.112 4.752 4.640 0.000 0.000 0.251 60 D C -0.591 175.518 176.300 -0.318 0.000 1.196 60 D CA 0.202 54.054 54.000 -0.246 0.000 0.866 60 D CB 0.347 41.085 40.800 -0.103 0.000 1.101 60 D HN 0.270 nan 8.370 nan 0.000 0.476 61 H N 0.428 119.538 119.070 0.066 0.000 2.472 61 H HA 0.468 5.024 4.556 0.000 0.000 0.338 61 H C -0.064 175.300 175.328 0.060 0.000 1.133 61 H CA -0.831 55.243 56.048 0.043 0.000 1.216 61 H CB 1.607 31.378 29.762 0.015 0.000 1.497 61 H HN 0.327 nan 8.280 nan 0.000 0.500 62 A N 2.087 125.000 122.820 0.155 0.000 2.454 62 A HA 0.167 4.487 4.320 0.000 0.000 0.260 62 A C 0.643 178.282 177.584 0.091 0.000 1.106 62 A CA -0.351 51.739 52.037 0.088 0.000 0.780 62 A CB -0.234 18.791 19.000 0.041 0.000 1.044 62 A HN 0.812 nan 8.150 nan 0.000 0.498 63 C N 4.691 124.043 119.300 0.087 0.000 2.601 63 C HA 0.438 4.898 4.460 0.000 0.000 0.409 63 C C -0.878 174.074 174.990 -0.063 0.000 1.293 63 C CA -1.238 57.819 59.018 0.065 0.000 2.101 63 C CB 0.097 27.918 27.740 0.134 0.000 2.639 63 C HN 0.786 nan 8.230 nan 0.000 0.592 64 P HA -0.009 nan 4.420 nan 0.000 0.225 64 P C 0.813 177.938 177.300 -0.291 0.000 1.156 64 P CA 1.121 64.073 63.100 -0.246 0.000 0.787 64 P CB 0.141 31.645 31.700 -0.326 0.000 0.802 65 N N -0.820 117.661 118.700 -0.364 0.000 2.178 65 N HA -0.055 4.685 4.740 0.000 0.000 0.189 65 N C 1.266 176.688 175.510 -0.146 0.000 1.048 65 N CA 1.055 53.889 53.050 -0.360 0.000 0.855 65 N CB -0.960 37.263 38.487 -0.439 0.000 1.028 65 N HN 0.235 nan 8.380 nan 0.000 0.441 66 C N -2.425 116.850 119.300 -0.041 0.000 1.709 66 C HA 0.818 5.278 4.460 0.000 0.000 0.229 66 C C 1.697 176.691 174.990 0.006 0.000 3.002 66 C CA 0.068 59.107 59.018 0.034 0.000 1.897 66 C CB 0.312 28.161 27.740 0.182 0.000 2.506 66 C HN 0.360 nan 8.230 nan 0.000 0.288 67 G N -0.592 108.217 108.800 0.016 0.000 3.443 67 G HA2 0.361 4.321 3.960 0.000 0.000 0.252 67 G HA3 0.361 4.321 3.960 0.000 0.000 0.252 67 G C -0.172 174.720 174.900 -0.013 0.000 1.015 67 G CA 0.065 45.162 45.100 -0.006 0.000 0.891 67 G HN 0.676 nan 8.290 nan 0.000 0.510 68 E N 1.391 121.578 120.200 -0.022 0.000 2.383 68 E HA 0.238 4.588 4.350 0.000 0.000 0.264 68 E C -0.349 176.252 176.600 0.003 0.000 1.050 68 E CA -0.069 56.293 56.400 -0.063 0.000 0.896 68 E CB 0.809 30.390 29.700 -0.200 0.000 0.982 68 E HN 0.010 nan 8.360 nan 0.000 0.424 69 D N 3.475 123.867 120.400 -0.013 0.000 2.845 69 D HA 0.076 4.716 4.640 0.000 0.000 0.235 69 D C 0.095 176.417 176.300 0.036 0.000 1.158 69 D CA 0.228 54.238 54.000 0.017 0.000 0.990 69 D CB 0.155 40.947 40.800 -0.014 0.000 1.094 69 D HN 0.219 nan 8.370 nan 0.000 0.486 70 R N -0.102 120.453 120.500 0.092 0.000 2.629 70 R HA 0.181 4.521 4.340 0.000 0.000 0.408 70 R C -0.301 176.123 176.300 0.208 0.000 1.057 70 R CA -0.210 55.965 56.100 0.125 0.000 1.119 70 R CB 1.205 31.576 30.300 0.117 0.000 1.403 70 R HN -0.035 nan 8.270 nan 0.000 0.576 71 V N 1.808 121.885 119.914 0.271 0.000 2.432 71 V HA 0.225 4.345 4.120 0.000 0.000 0.275 71 V C -0.069 176.287 176.094 0.437 0.000 1.043 71 V CA -0.209 62.327 62.300 0.393 0.000 0.925 71 V CB 1.357 33.482 31.823 0.503 0.000 0.985 71 V HN 0.137 nan 8.190 nan 0.000 0.466 72 D N 3.273 123.891 120.400 0.365 0.000 2.419 72 D HA 0.398 5.038 4.640 0.000 0.000 0.234 72 D C -0.294 176.056 176.300 0.084 0.000 1.014 72 D CA -0.751 53.409 54.000 0.267 0.000 0.919 72 D CB 2.173 43.045 40.800 0.120 0.000 1.366 72 D HN 0.332 nan 8.370 nan 0.000 0.490 73 R N 0.868 121.226 120.500 -0.238 0.000 2.390 73 R HA 0.100 4.440 4.340 0.000 0.000 0.291 73 R C 0.507 176.543 176.300 -0.440 0.000 1.070 73 R CA -0.151 55.472 56.100 -0.796 0.000 1.014 73 R CB 0.748 30.502 30.300 -0.910 0.000 1.007 73 R HN 0.329 nan 8.270 nan 0.000 0.466 74 Q N 1.409 120.927 119.800 -0.470 0.000 2.378 74 Q HA 0.250 4.590 4.340 0.000 0.000 0.229 74 Q C 0.461 176.306 176.000 -0.258 0.000 0.882 74 Q CA 0.591 56.228 55.803 -0.277 0.000 0.936 74 Q CB 1.731 30.339 28.738 -0.216 0.000 1.092 74 Q HN 0.904 nan 8.270 nan 0.000 0.535 75 G N -0.434 108.158 108.800 -0.348 0.000 2.348 75 G HA2 0.101 4.061 3.960 0.000 0.000 0.296 75 G HA3 0.101 4.061 3.960 0.000 0.000 0.296 75 G C -1.271 173.442 174.900 -0.311 0.000 1.258 75 G CA -0.708 44.237 45.100 -0.258 0.000 0.868 75 G HN -0.152 nan 8.290 nan 0.000 0.488 76 T N 1.415 115.841 114.554 -0.214 0.000 2.771 76 T HA 0.423 4.773 4.350 0.000 0.000 0.277 76 T C 1.511 176.078 174.700 -0.223 0.000 0.919 76 T CA 1.831 63.804 62.100 -0.213 0.000 1.163 76 T CB 0.099 68.884 68.868 -0.138 0.000 0.876 76 T HN 2.258 nan 8.240 nan 0.000 0.545 77 G N 3.756 112.401 108.800 -0.259 0.000 2.225 77 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 77 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 77 G C 0.192 174.980 174.900 -0.188 0.000 0.988 77 G CA -0.378 44.640 45.100 -0.136 0.000 0.625 77 G HN 0.705 nan 8.290 nan 0.000 0.527 78 I N 0.287 120.620 120.570 -0.395 0.000 2.325 78 I HA 0.529 4.699 4.170 0.000 0.000 0.291 78 I C 0.023 175.690 176.117 -0.751 0.000 1.019 78 I CA -0.680 60.374 61.300 -0.409 0.000 1.302 78 I CB 0.499 38.327 38.000 -0.287 0.000 1.401 78 I HN 0.108 nan 8.210 nan 0.000 0.485 79 W N 5.094 126.088 121.300 -0.509 0.000 2.761 79 W HA 0.651 5.311 4.660 -0.000 0.000 0.340 79 W C -0.295 175.927 176.519 -0.494 0.000 1.072 79 W CA -0.501 56.474 57.345 -0.617 0.000 1.215 79 W CB 1.479 30.262 29.460 -1.128 0.000 1.420 79 W HN 0.343 nan 8.180 nan 0.000 0.519 80 Q N 1.795 121.612 119.800 0.029 0.000 2.309 80 Q HA 0.470 4.810 4.340 0.000 0.000 0.273 80 Q C -1.503 174.664 176.000 0.278 0.000 1.040 80 Q CA -0.675 55.220 55.803 0.155 0.000 0.834 80 Q CB 2.240 31.011 28.738 0.054 0.000 1.345 80 Q HN 0.681 nan 8.270 nan 0.000 0.414 81 C N 2.586 122.098 119.300 0.352 0.000 2.347 81 C HA 0.425 4.885 4.460 0.000 0.000 0.353 81 C C 1.681 176.818 174.990 0.245 0.000 1.273 81 C CA 0.293 59.508 59.018 0.329 0.000 1.861 81 C CB 0.022 27.989 27.740 0.378 0.000 2.420 81 C HN 0.961 nan 8.230 nan 0.000 0.542 82 S N 4.090 119.920 115.700 0.216 0.000 2.522 82 S HA -0.120 4.350 4.470 0.000 0.000 0.227 82 S C 1.294 176.024 174.600 0.217 0.000 0.986 82 S CA 0.588 58.894 58.200 0.176 0.000 0.929 82 S CB -0.381 62.903 63.200 0.140 0.000 0.769 82 S HN 0.939 nan 8.310 nan 0.000 0.529 83 Y N 2.559 122.914 120.300 0.092 0.000 2.170 83 Y HA 0.029 4.579 4.550 -0.000 0.000 0.280 83 Y C 2.617 178.560 175.900 0.071 0.000 1.097 83 Y CA 0.807 58.950 58.100 0.071 0.000 1.087 83 Y CB -0.870 37.628 38.460 0.064 0.000 1.016 83 Y HN 0.497 nan 8.280 nan 0.000 0.485 84 C N -0.234 119.083 119.300 0.027 0.000 2.697 84 C HA 0.304 4.764 4.460 0.000 0.000 0.267 84 C C 0.277 175.301 174.990 0.055 0.000 1.278 84 C CA 0.054 59.026 59.018 -0.076 0.000 1.708 84 C CB -1.040 26.663 27.740 -0.062 0.000 1.860 84 C HN 0.647 nan 8.230 nan 0.000 0.589 85 D N -1.574 118.899 120.400 0.121 0.000 3.076 85 D HA -0.231 4.409 4.640 0.000 0.000 0.218 85 D C -0.270 176.153 176.300 0.206 0.000 1.156 85 D CA 1.270 55.351 54.000 0.136 0.000 0.921 85 D CB -2.001 38.845 40.800 0.076 0.000 1.113 85 D HN 0.775 nan 8.370 nan 0.000 0.418 86 Y N 1.840 122.212 120.300 0.121 0.000 2.637 86 Y HA 0.217 4.767 4.550 0.000 0.000 0.350 86 Y C 0.634 176.706 175.900 0.286 0.000 1.069 86 Y CA -0.063 58.133 58.100 0.160 0.000 1.397 86 Y CB 0.316 38.849 38.460 0.121 0.000 1.163 86 Y HN -0.158 nan 8.280 nan 0.000 0.527 87 K N 7.991 128.355 120.400 -0.060 0.000 2.234 87 K HA 0.380 4.700 4.320 0.000 0.000 0.277 87 K C -1.288 175.188 176.600 -0.207 0.000 1.038 87 K CA -0.425 55.814 56.287 -0.080 0.000 0.888 87 K CB 0.343 32.814 32.500 -0.049 0.000 1.091 87 K HN 0.628 nan 8.250 nan 0.000 0.467 88 F N -0.295 119.455 119.950 -0.333 0.000 2.675 88 F HA 0.528 5.055 4.527 0.000 0.000 0.324 88 F C -0.495 175.288 175.800 -0.029 0.000 1.106 88 F CA -1.153 56.678 58.000 -0.283 0.000 0.970 88 F CB 1.051 39.790 39.000 -0.435 0.000 1.385 88 F HN 0.324 nan 8.300 nan 0.000 0.489 89 T N -0.681 113.940 114.554 0.112 0.000 2.837 89 T HA 0.815 5.165 4.350 0.000 0.000 0.285 89 T C -0.177 174.612 174.700 0.148 0.000 0.984 89 T CA 0.008 62.151 62.100 0.071 0.000 1.049 89 T CB 1.080 69.989 68.868 0.067 0.000 0.947 89 T HN 1.283 nan 8.240 nan 0.000 0.472 90 G N 1.025 109.904 108.800 0.132 0.000 2.846 90 G HA2 0.729 4.689 3.960 0.000 0.000 0.299 90 G HA3 0.729 4.689 3.960 0.000 0.000 0.299 90 G C 0.032 174.980 174.900 0.080 0.000 1.242 90 G CA -0.482 44.646 45.100 0.046 0.000 0.800 90 G HN 0.964 nan 8.290 nan 0.000 0.538 91 G N -0.742 108.071 108.800 0.021 0.000 2.653 91 G HA2 0.393 4.353 3.960 0.000 0.000 0.265 91 G HA3 0.393 4.353 3.960 0.000 0.000 0.265 91 G C 1.103 176.057 174.900 0.089 0.000 1.237 91 G CA 0.788 45.904 45.100 0.027 0.000 0.946 91 G HN 0.582 nan 8.290 nan 0.000 0.522 92 S N -1.083 114.522 115.700 -0.158 0.000 2.368 92 S HA -0.046 4.424 4.470 0.000 0.000 0.224 92 S C 1.493 175.804 174.600 -0.482 0.000 1.029 92 S CA 1.346 59.255 58.200 -0.485 0.000 0.988 92 S CB -0.261 62.354 63.200 -0.974 0.000 0.838 92 S HN 0.604 nan 8.310 nan 0.000 0.462 93 Y N -0.006 120.436 120.300 0.238 0.000 2.432 93 Y HA 0.420 4.970 4.550 -0.000 0.000 0.252 93 Y C 0.453 176.572 175.900 0.366 0.000 1.097 93 Y CA -0.493 57.781 58.100 0.291 0.000 1.250 93 Y CB 0.526 39.075 38.460 0.150 0.000 1.245 93 Y HN -0.120 nan 8.280 nan 0.000 0.522 94 K N 1.930 122.476 120.400 0.243 0.000 2.203 94 K HA 0.269 4.589 4.320 0.000 0.000 0.251 94 K C -2.171 174.079 176.600 -0.584 0.000 0.944 94 K CA -2.028 54.175 56.287 -0.140 0.000 0.829 94 K CB 1.881 34.329 32.500 -0.087 0.000 1.125 94 K HN -0.252 nan 8.250 nan 0.000 0.430 95 P HA -0.015 nan 4.420 nan 0.000 0.235 95 P C -0.727 176.253 177.300 -0.534 0.000 1.177 95 P CA 0.784 63.000 63.100 -1.473 0.000 0.785 95 P CB 0.630 31.449 31.700 -1.469 0.000 0.885 96 E N -0.304 119.684 120.200 -0.353 0.000 2.278 96 E HA 0.278 4.628 4.350 0.000 0.000 0.272 96 E C -0.439 176.097 176.600 -0.106 0.000 0.890 96 E CA -0.530 55.777 56.400 -0.155 0.000 0.770 96 E CB 1.932 31.565 29.700 -0.112 0.000 1.212 96 E HN -0.066 nan 8.360 nan 0.000 0.415 97 T N -0.516 114.004 114.554 -0.057 0.000 2.934 97 T HA 0.353 4.703 4.350 0.000 0.000 0.283 97 T C -2.037 172.653 174.700 -0.016 0.000 1.005 97 T CA -2.039 60.044 62.100 -0.028 0.000 1.041 97 T CB 1.617 70.477 68.868 -0.013 0.000 1.042 97 T HN 0.056 nan 8.240 nan 0.000 0.505 98 P HA 0.067 nan 4.420 nan 0.000 0.221 98 P C 1.598 178.897 177.300 -0.001 0.000 1.145 98 P CA 0.858 63.957 63.100 -0.002 0.000 0.795 98 P CB -0.224 31.478 31.700 0.004 0.000 0.775 99 G N -0.798 108.002 108.800 0.000 0.000 2.494 99 G HA2 -0.066 3.894 3.960 0.000 0.000 0.216 99 G HA3 -0.066 3.894 3.960 0.000 0.000 0.216 99 G C 1.634 176.535 174.900 0.001 0.000 1.140 99 G CA 0.604 45.705 45.100 0.002 0.000 0.801 99 G HN 0.340 nan 8.290 nan 0.000 0.536 100 G N 0.656 109.455 108.800 -0.001 0.000 2.511 100 G HA2 -0.045 3.915 3.960 0.000 0.000 0.217 100 G HA3 -0.045 3.915 3.960 0.000 0.000 0.217 100 G C 1.669 176.568 174.900 -0.001 0.000 1.133 100 G CA 0.482 45.583 45.100 0.001 0.000 0.792 100 G HN 0.451 nan 8.290 nan 0.000 0.539 101 K N 0.039 120.435 120.400 -0.006 0.000 2.365 101 K HA 0.051 4.371 4.320 0.000 0.000 0.197 101 K C 2.255 178.853 176.600 -0.004 0.000 1.042 101 K CA 0.844 57.126 56.287 -0.008 0.000 0.987 101 K CB 0.182 32.676 32.500 -0.011 0.000 0.779 101 K HN 0.134 nan 8.250 nan 0.000 0.484 102 T N 0.690 115.243 114.554 -0.002 0.000 3.023 102 T HA -0.038 4.312 4.350 0.000 0.000 0.266 102 T C 1.922 176.622 174.700 0.000 0.000 1.093 102 T CA 0.615 62.715 62.100 -0.001 0.000 1.129 102 T CB 0.064 68.932 68.868 0.001 0.000 0.899 102 T HN -0.066 nan 8.240 nan 0.000 0.491 103 V N 1.794 121.709 119.914 0.001 0.000 2.427 103 V HA -0.150 3.970 4.120 0.000 0.000 0.248 103 V C 2.510 178.605 176.094 0.001 0.000 1.051 103 V CA 1.457 63.758 62.300 0.003 0.000 1.048 103 V CB -0.628 31.199 31.823 0.006 0.000 0.666 103 V HN 0.399 nan 8.190 nan 0.000 0.456 104 R N -0.045 120.454 120.500 -0.001 0.000 2.092 104 R HA -0.073 4.267 4.340 0.000 0.000 0.231 104 R C 2.552 178.850 176.300 -0.004 0.000 1.119 104 R CA 1.133 57.231 56.100 -0.004 0.000 0.970 104 R CB -0.362 29.933 30.300 -0.007 0.000 0.864 104 R HN 0.462 nan 8.270 nan 0.000 0.440 105 R N 0.693 121.191 120.500 -0.003 0.000 2.103 105 R HA -0.089 4.251 4.340 0.000 0.000 0.242 105 R C 1.040 177.339 176.300 -0.002 0.000 1.142 105 R CA 1.620 57.718 56.100 -0.003 0.000 0.960 105 R CB -0.112 30.187 30.300 -0.002 0.000 0.858 105 R HN 0.238 nan 8.270 nan 0.000 0.439 106 S N 0.000 115.699 115.700 -0.001 0.000 2.498 106 S HA 0.000 4.470 4.470 0.000 0.000 0.327 106 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 106 S CB 0.000 63.200 63.200 0.000 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517