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 3d55_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSISASEARQ RLFPLIEQVN TDHQPVRITS RAGDAVLMSA DDYDAWQETV DATA SEQUENCE YLLRSPENAR RLMEAVARDK AGHSAFTKSV DELREM 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 S N 0.956 116.648 115.700 -0.013 0.000 2.575 2 S HA 0.893 5.364 4.470 0.002 0.000 0.278 2 S C -0.844 173.746 174.600 -0.015 0.000 1.139 2 S CA -0.525 57.665 58.200 -0.015 0.000 0.954 2 S CB 1.725 64.917 63.200 -0.014 0.000 1.054 2 S HN 1.356 nan 8.310 nan 0.000 0.483 3 I N -0.107 120.452 120.570 -0.018 0.000 2.918 3 I HA 0.678 4.848 4.170 0.002 0.000 0.301 3 I C -0.384 175.721 176.117 -0.020 0.000 1.312 3 I CA -0.846 60.443 61.300 -0.018 0.000 1.007 3 I CB 2.097 40.087 38.000 -0.017 0.000 1.281 3 I HN 0.812 nan 8.210 nan 0.000 0.440 4 S N 4.071 119.760 115.700 -0.018 0.000 2.558 4 S HA 0.263 4.734 4.470 0.002 0.000 0.288 4 S C 1.353 175.939 174.600 -0.022 0.000 1.318 4 S CA 0.116 58.306 58.200 -0.018 0.000 1.056 4 S CB 1.410 64.601 63.200 -0.015 0.000 0.853 4 S HN 1.227 nan 8.310 nan 0.000 0.505 5 A N 3.331 126.136 122.820 -0.024 0.000 1.986 5 A HA -0.098 4.223 4.320 0.002 0.000 0.220 5 A C 2.427 179.995 177.584 -0.027 0.000 1.171 5 A CA 2.116 54.136 52.037 -0.029 0.000 0.640 5 A CB -1.441 17.542 19.000 -0.028 0.000 0.811 5 A HN 0.866 nan 8.150 nan 0.000 0.451 6 S N -0.483 115.205 115.700 -0.021 0.000 2.345 6 S HA -0.116 4.355 4.470 0.002 0.000 0.220 6 S C 1.922 176.512 174.600 -0.018 0.000 1.031 6 S CA 1.324 59.513 58.200 -0.018 0.000 0.996 6 S CB -0.283 62.908 63.200 -0.014 0.000 0.882 6 S HN 0.622 nan 8.310 nan 0.000 0.445 7 E N 1.531 121.721 120.200 -0.016 0.000 2.150 7 E HA -0.005 4.346 4.350 0.002 0.000 0.193 7 E C 2.164 178.751 176.600 -0.021 0.000 0.985 7 E CA 0.968 57.359 56.400 -0.015 0.000 0.814 7 E CB -0.482 29.211 29.700 -0.012 0.000 0.752 7 E HN 0.493 nan 8.360 nan 0.000 0.466 8 A N 1.261 124.063 122.820 -0.029 0.000 1.929 8 A HA -0.115 4.206 4.320 0.002 0.000 0.216 8 A C 2.195 179.748 177.584 -0.053 0.000 1.176 8 A CA 1.130 53.142 52.037 -0.041 0.000 0.628 8 A CB -0.413 18.559 19.000 -0.047 0.000 0.816 8 A HN 0.090 nan 8.150 nan 0.000 0.444 9 R N -0.300 120.172 120.500 -0.047 0.000 2.139 9 R HA -0.184 4.157 4.340 0.002 0.000 0.243 9 R C 2.091 178.366 176.300 -0.043 0.000 1.145 9 R CA 1.730 57.799 56.100 -0.052 0.000 0.976 9 R CB -0.174 30.104 30.300 -0.038 0.000 0.866 9 R HN 0.646 nan 8.270 nan 0.000 0.449 10 Q N -0.369 119.416 119.800 -0.025 0.000 2.137 10 Q HA -0.071 4.270 4.340 0.002 0.000 0.198 10 Q C 0.976 176.979 176.000 0.004 0.000 0.960 10 Q CA 0.901 56.701 55.803 -0.004 0.000 0.847 10 Q CB 0.180 28.919 28.738 0.002 0.000 0.915 10 Q HN 0.305 nan 8.270 nan 0.000 0.448 11 R N 0.487 120.979 120.500 -0.014 0.000 2.694 11 R HA 0.148 4.489 4.340 0.002 0.000 0.334 11 R C 1.186 177.462 176.300 -0.041 0.000 1.143 11 R CA -0.178 55.920 56.100 -0.004 0.000 1.073 11 R CB 0.291 30.589 30.300 -0.003 0.000 1.366 11 R HN 0.076 nan 8.270 nan 0.000 0.577 12 L N 0.223 121.374 121.223 -0.120 0.000 2.027 12 L HA -0.063 4.278 4.340 0.002 0.000 0.206 12 L C 1.562 178.284 176.870 -0.246 0.000 1.074 12 L CA 1.825 56.528 54.840 -0.229 0.000 0.745 12 L CB -0.566 41.260 42.059 -0.389 0.000 0.898 12 L HN 0.066 nan 8.230 nan 0.000 0.433 13 F N 0.655 120.596 119.950 -0.016 0.000 2.027 13 F HA -0.220 4.308 4.527 0.002 0.000 0.297 13 F C -0.068 175.721 175.800 -0.018 0.000 1.129 13 F CA 2.173 60.164 58.000 -0.016 0.000 1.195 13 F CB -2.654 36.338 39.000 -0.012 0.000 0.960 13 F HN 0.205 nan 8.300 nan 0.000 0.485 14 P HA -0.127 nan 4.420 nan 0.000 0.220 14 P C 1.965 179.279 177.300 0.023 0.000 1.148 14 P CA 1.461 64.605 63.100 0.073 0.000 0.803 14 P CB -0.148 31.585 31.700 0.055 0.000 0.782 15 L N -0.891 120.331 121.223 -0.003 0.000 2.056 15 L HA -0.114 4.227 4.340 0.002 0.000 0.207 15 L C 2.744 179.593 176.870 -0.036 0.000 1.078 15 L CA 1.272 56.094 54.840 -0.029 0.000 0.749 15 L CB -0.657 41.373 42.059 -0.048 0.000 0.901 15 L HN -0.128 nan 8.230 nan 0.000 0.433 16 I N -0.432 120.116 120.570 -0.037 0.000 2.252 16 I HA -0.280 3.891 4.170 0.002 0.000 0.245 16 I C 2.606 178.714 176.117 -0.014 0.000 1.102 16 I CA 1.164 62.445 61.300 -0.032 0.000 1.385 16 I CB -0.319 37.660 38.000 -0.035 0.000 1.064 16 I HN 0.330 nan 8.210 nan 0.000 0.414 17 E N 1.036 121.246 120.200 0.017 0.000 2.070 17 E HA -0.341 4.010 4.350 0.002 0.000 0.197 17 E C 2.202 178.783 176.600 -0.033 0.000 1.004 17 E CA 1.727 58.130 56.400 0.006 0.000 0.805 17 E CB -0.095 29.621 29.700 0.027 0.000 0.744 17 E HN 0.484 nan 8.360 nan 0.000 0.451 18 Q N 0.048 119.829 119.800 -0.031 0.000 2.030 18 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 18 Q C 2.269 178.214 176.000 -0.090 0.000 0.986 18 Q CA 1.935 57.711 55.803 -0.045 0.000 0.843 18 Q CB 0.015 28.735 28.738 -0.030 0.000 0.904 18 Q HN 0.252 nan 8.270 nan 0.000 0.420 19 V N 1.575 121.433 119.914 -0.094 0.000 2.515 19 V HA -0.188 3.933 4.120 0.002 0.000 0.250 19 V C 1.689 177.629 176.094 -0.257 0.000 1.058 19 V CA 1.520 63.746 62.300 -0.123 0.000 1.064 19 V CB -0.406 31.374 31.823 -0.072 0.000 0.675 19 V HN 0.418 nan 8.190 nan 0.000 0.461 20 N N -0.602 117.964 118.700 -0.224 0.000 2.494 20 N HA -0.048 4.693 4.740 0.002 0.000 0.182 20 N C 1.597 176.831 175.510 -0.460 0.000 1.076 20 N CA 1.255 54.118 53.050 -0.311 0.000 0.908 20 N CB 0.386 38.810 38.487 -0.106 0.000 0.967 20 N HN 0.471 nan 8.380 nan 0.000 0.449 21 T N 0.341 114.698 114.554 -0.330 0.000 3.053 21 T HA -0.054 4.297 4.350 0.002 0.000 0.236 21 T C 1.207 175.850 174.700 -0.096 0.000 0.996 21 T CA 0.800 62.807 62.100 -0.155 0.000 1.185 21 T CB -0.066 68.771 68.868 -0.052 0.000 0.892 21 T HN 0.313 nan 8.240 nan 0.000 0.432 22 D N 0.220 120.562 120.400 -0.096 0.000 2.350 22 D HA -0.052 4.589 4.640 0.002 0.000 0.213 22 D C 0.349 176.693 176.300 0.072 0.000 1.031 22 D CA 0.248 54.263 54.000 0.025 0.000 0.861 22 D CB -0.570 40.237 40.800 0.012 0.000 0.926 22 D HN 0.523 nan 8.370 nan 0.000 0.520 23 H N -0.850 118.232 119.070 0.020 0.000 2.992 23 H HA -0.127 4.430 4.556 0.001 0.000 0.266 23 H C -0.591 174.749 175.328 0.019 0.000 1.200 23 H CA 0.858 56.921 56.048 0.024 0.000 1.135 23 H CB -1.468 28.312 29.762 0.031 0.000 1.282 23 H HN 0.331 nan 8.280 nan 0.000 0.351 24 Q N 0.661 120.486 119.800 0.043 0.000 2.256 24 Q HA 0.395 4.736 4.340 0.002 0.000 0.257 24 Q C -2.116 173.888 176.000 0.007 0.000 0.936 24 Q CA -1.999 53.824 55.803 0.033 0.000 0.903 24 Q CB 1.527 30.278 28.738 0.022 0.000 1.263 24 Q HN 0.149 nan 8.270 nan 0.000 0.440 25 P HA 0.131 nan 4.420 nan 0.000 0.271 25 P C -0.744 176.546 177.300 -0.017 0.000 1.218 25 P CA -0.264 62.831 63.100 -0.008 0.000 0.780 25 P CB 0.709 32.403 31.700 -0.009 0.000 0.901 26 V N 3.875 123.773 119.914 -0.026 0.000 2.370 26 V HA 0.322 4.443 4.120 0.002 0.000 0.283 26 V C 0.628 176.704 176.094 -0.030 0.000 1.023 26 V CA -0.608 61.676 62.300 -0.027 0.000 0.857 26 V CB 1.069 32.872 31.823 -0.033 0.000 0.985 26 V HN 0.425 nan 8.190 nan 0.000 0.443 27 R N 4.931 125.416 120.500 -0.025 0.000 2.296 27 R HA 0.429 4.770 4.340 0.002 0.000 0.323 27 R C -0.621 175.662 176.300 -0.027 0.000 1.067 27 R CA -0.104 55.981 56.100 -0.026 0.000 0.946 27 R CB 0.225 30.512 30.300 -0.021 0.000 0.991 27 R HN 0.677 nan 8.270 nan 0.000 0.448 28 I N 4.960 125.511 120.570 -0.032 0.000 2.307 28 I HA 0.178 4.349 4.170 0.002 0.000 0.289 28 I C 0.641 176.741 176.117 -0.028 0.000 1.021 28 I CA -0.655 60.626 61.300 -0.032 0.000 1.224 28 I CB 1.355 39.331 38.000 -0.039 0.000 1.376 28 I HN 0.623 nan 8.210 nan 0.000 0.470 29 T N 1.958 116.498 114.554 -0.024 0.000 2.902 29 T HA 0.673 5.024 4.350 0.002 0.000 0.280 29 T C -0.112 174.575 174.700 -0.020 0.000 0.992 29 T CA -0.697 61.391 62.100 -0.021 0.000 1.015 29 T CB 2.062 70.919 68.868 -0.017 0.000 1.044 29 T HN 0.570 nan 8.240 nan 0.000 0.520 30 S N -0.331 115.358 115.700 -0.018 0.000 2.614 30 S HA 0.353 4.824 4.470 0.002 0.000 0.280 30 S C 0.274 174.865 174.600 -0.015 0.000 1.111 30 S CA -0.800 57.389 58.200 -0.018 0.000 0.847 30 S CB 1.360 64.547 63.200 -0.021 0.000 1.079 30 S HN 0.705 nan 8.310 nan 0.000 0.452 31 R N 2.102 122.594 120.500 -0.014 0.000 2.075 31 R HA 0.251 4.592 4.340 0.002 0.000 0.232 31 R C 1.816 178.109 176.300 -0.012 0.000 1.126 31 R CA 1.846 57.939 56.100 -0.012 0.000 0.963 31 R CB -0.789 29.505 30.300 -0.011 0.000 0.858 31 R HN 0.677 nan 8.270 nan 0.000 0.435 32 A N 0.022 122.834 122.820 -0.013 0.000 2.412 32 A HA 0.525 4.846 4.320 0.002 0.000 0.253 32 A C 0.384 177.959 177.584 -0.015 0.000 1.334 32 A CA 0.522 52.551 52.037 -0.013 0.000 0.929 32 A CB -0.818 18.174 19.000 -0.014 0.000 0.983 32 A HN 0.371 nan 8.150 nan 0.000 0.508 33 G N -0.666 108.125 108.800 -0.015 0.000 2.497 33 G HA2 0.122 4.082 3.960 0.002 0.000 0.686 33 G HA3 0.122 4.082 3.960 0.002 0.000 0.686 33 G C -1.568 173.320 174.900 -0.020 0.000 1.288 33 G CA -0.573 44.517 45.100 -0.016 0.000 0.899 33 G HN 0.203 nan 8.290 nan 0.000 0.608 34 D N 0.006 120.394 120.400 -0.020 0.000 2.228 34 D HA 0.833 5.474 4.640 0.002 0.000 0.247 34 D C 0.547 176.830 176.300 -0.028 0.000 0.995 34 D CA 0.841 54.827 54.000 -0.023 0.000 0.903 34 D CB 1.773 42.561 40.800 -0.021 0.000 1.205 34 D HN 1.108 nan 8.370 nan 0.000 0.459 35 A N 0.583 123.384 122.820 -0.032 0.000 2.515 35 A HA 0.709 5.030 4.320 0.002 0.000 0.296 35 A C -1.321 176.238 177.584 -0.042 0.000 1.094 35 A CA -0.617 51.396 52.037 -0.040 0.000 0.718 35 A CB 1.542 20.514 19.000 -0.046 0.000 1.307 35 A HN 0.307 nan 8.150 nan 0.000 0.408 36 V N 1.326 121.211 119.914 -0.049 0.000 2.487 36 V HA 0.469 4.590 4.120 0.002 0.000 0.298 36 V C -0.816 175.240 176.094 -0.064 0.000 1.028 36 V CA -0.416 61.855 62.300 -0.049 0.000 0.860 36 V CB 1.371 33.169 31.823 -0.042 0.000 0.991 36 V HN 0.801 nan 8.190 nan 0.000 0.427 37 L N 7.328 128.516 121.223 -0.059 0.000 2.295 37 L HA 0.808 5.149 4.340 0.002 0.000 0.285 37 L C -0.259 176.580 176.870 -0.053 0.000 1.035 37 L CA 0.204 55.004 54.840 -0.068 0.000 0.806 37 L CB 1.142 43.161 42.059 -0.066 0.000 1.214 37 L HN 0.824 nan 8.230 nan 0.000 0.426 38 M N 2.359 121.926 119.600 -0.054 0.000 2.622 38 M HA 0.482 4.963 4.480 0.002 0.000 0.276 38 M C -0.592 175.703 176.300 -0.008 0.000 1.265 38 M CA -0.671 54.618 55.300 -0.019 0.000 0.850 38 M CB 1.824 34.432 32.600 0.013 0.000 1.720 38 M HN 0.470 nan 8.290 nan 0.000 0.465 39 S N 0.779 116.492 115.700 0.021 0.000 2.563 39 S HA 0.317 4.788 4.470 0.002 0.000 0.294 39 S C 0.885 175.544 174.600 0.100 0.000 1.279 39 S CA 0.532 58.759 58.200 0.045 0.000 1.069 39 S CB 0.608 63.853 63.200 0.075 0.000 0.828 39 S HN 0.840 nan 8.310 nan 0.000 0.497 40 A N 4.348 127.216 122.820 0.080 0.000 2.030 40 A HA 0.108 4.429 4.320 0.002 0.000 0.215 40 A C 1.778 179.455 177.584 0.155 0.000 1.164 40 A CA 0.757 52.854 52.037 0.099 0.000 0.697 40 A CB -0.440 18.586 19.000 0.043 0.000 0.827 40 A HN 0.843 nan 8.150 nan 0.000 0.457 41 D N 0.959 121.440 120.400 0.135 0.000 2.092 41 D HA -0.154 4.487 4.640 0.002 0.000 0.193 41 D C 1.227 177.629 176.300 0.172 0.000 0.994 41 D CA 1.560 55.647 54.000 0.143 0.000 0.828 41 D CB -0.393 40.487 40.800 0.133 0.000 0.963 41 D HN 0.330 nan 8.370 nan 0.000 0.450 42 D N -0.350 120.170 120.400 0.201 0.000 2.106 42 D HA -0.204 4.437 4.640 0.002 0.000 0.191 42 D C 1.969 178.415 176.300 0.242 0.000 0.997 42 D CA 0.866 54.993 54.000 0.212 0.000 0.834 42 D CB -0.667 40.274 40.800 0.234 0.000 0.956 42 D HN 0.298 nan 8.370 nan 0.000 0.448 43 Y N 1.506 121.879 120.300 0.121 0.000 2.128 43 Y HA -0.210 4.341 4.550 0.001 0.000 0.284 43 Y C 1.743 177.751 175.900 0.180 0.000 1.154 43 Y CA 1.767 59.938 58.100 0.118 0.000 1.149 43 Y CB -0.016 38.476 38.460 0.052 0.000 0.976 43 Y HN -0.119 nan 8.280 nan 0.000 0.505 44 D N -0.261 120.297 120.400 0.264 0.000 2.183 44 D HA -0.081 4.560 4.640 0.002 0.000 0.203 44 D C 2.197 178.560 176.300 0.105 0.000 0.969 44 D CA 1.215 55.316 54.000 0.169 0.000 0.842 44 D CB -0.438 40.458 40.800 0.161 0.000 0.957 44 D HN 0.476 nan 8.370 nan 0.000 0.484 45 A N -0.070 122.825 122.820 0.125 0.000 1.929 45 A HA -0.120 4.201 4.320 0.002 0.000 0.216 45 A C 2.139 179.775 177.584 0.087 0.000 1.176 45 A CA 0.881 52.970 52.037 0.087 0.000 0.628 45 A CB -1.089 17.962 19.000 0.084 0.000 0.816 45 A HN 0.341 nan 8.150 nan 0.000 0.444 46 W N 0.791 122.055 121.300 -0.060 0.000 2.335 46 W HA -0.238 4.422 4.660 0.001 0.000 0.311 46 W C 2.490 178.952 176.519 -0.095 0.000 1.213 46 W CA 2.237 59.529 57.345 -0.088 0.000 1.274 46 W CB -0.178 29.201 29.460 -0.135 0.000 1.148 46 W HN 0.437 nan 8.180 nan 0.000 0.498 47 Q N -0.318 119.628 119.800 0.242 0.000 2.030 47 Q HA -0.260 4.081 4.340 0.002 0.000 0.204 47 Q C 2.076 178.155 176.000 0.132 0.000 0.986 47 Q CA 1.773 57.692 55.803 0.194 0.000 0.843 47 Q CB -0.572 28.232 28.738 0.109 0.000 0.904 47 Q HN 0.256 nan 8.270 nan 0.000 0.420 48 E N -0.070 120.154 120.200 0.041 0.000 2.118 48 E HA -0.174 4.177 4.350 0.002 0.000 0.195 48 E C 2.134 178.739 176.600 0.007 0.000 0.992 48 E CA 1.743 58.151 56.400 0.014 0.000 0.804 48 E CB -0.373 29.314 29.700 -0.022 0.000 0.741 48 E HN 0.454 nan 8.360 nan 0.000 0.458 49 T N -0.648 113.850 114.554 -0.094 0.000 2.904 49 T HA -0.054 4.297 4.350 0.002 0.000 0.267 49 T C 2.081 176.660 174.700 -0.202 0.000 1.059 49 T CA 1.123 63.133 62.100 -0.150 0.000 1.137 49 T CB -0.175 68.579 68.868 -0.191 0.000 0.879 49 T HN -0.043 nan 8.240 nan 0.000 0.467 50 V N 0.175 119.894 119.914 -0.324 0.000 2.427 50 V HA -0.035 4.086 4.120 0.002 0.000 0.248 50 V C 2.290 178.282 176.094 -0.170 0.000 1.051 50 V CA 1.511 63.598 62.300 -0.356 0.000 1.048 50 V CB -0.948 30.514 31.823 -0.602 0.000 0.666 50 V HN 0.494 nan 8.190 nan 0.000 0.456 51 Y N 0.117 120.330 120.300 -0.144 0.000 2.139 51 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 51 Y C 2.249 178.103 175.900 -0.076 0.000 1.179 51 Y CA 1.836 59.887 58.100 -0.081 0.000 1.161 51 Y CB -0.376 38.053 38.460 -0.051 0.000 0.970 51 Y HN 0.171 nan 8.280 nan 0.000 0.511 52 L N -0.604 120.646 121.223 0.045 0.000 2.376 52 L HA -0.112 4.229 4.340 0.002 0.000 0.219 52 L C 0.582 177.425 176.870 -0.045 0.000 1.133 52 L CA 0.363 55.204 54.840 0.001 0.000 0.816 52 L CB -0.339 41.713 42.059 -0.013 0.000 0.933 52 L HN 0.122 nan 8.230 nan 0.000 0.449 53 L N 0.421 121.591 121.223 -0.087 0.000 2.437 53 L HA 0.097 4.438 4.340 0.002 0.000 0.243 53 L C 1.533 178.350 176.870 -0.089 0.000 1.346 53 L CA 0.003 54.787 54.840 -0.094 0.000 1.233 53 L CB -0.299 41.685 42.059 -0.124 0.000 1.436 53 L HN 0.129 nan 8.230 nan 0.000 0.416 54 R N 0.075 120.534 120.500 -0.068 0.000 2.193 54 R HA 0.026 4.367 4.340 0.002 0.000 0.213 54 R C 0.617 176.887 176.300 -0.050 0.000 1.055 54 R CA 0.700 56.762 56.100 -0.063 0.000 0.995 54 R CB 0.249 30.522 30.300 -0.045 0.000 0.893 54 R HN 0.631 nan 8.270 nan 0.000 0.459 55 S N -2.367 113.307 115.700 -0.043 0.000 2.611 55 S HA 0.261 4.732 4.470 0.002 0.000 0.268 55 S C -2.607 171.973 174.600 -0.032 0.000 1.156 55 S CA -1.313 56.866 58.200 -0.035 0.000 0.817 55 S CB 1.931 65.115 63.200 -0.027 0.000 1.122 55 S HN -0.307 nan 8.310 nan 0.000 0.466 56 P HA -0.142 nan 4.420 nan 0.000 0.217 56 P C 1.399 178.685 177.300 -0.023 0.000 1.148 56 P CA 1.886 64.972 63.100 -0.024 0.000 0.834 56 P CB 0.042 31.731 31.700 -0.018 0.000 0.783 57 E N 0.052 120.239 120.200 -0.021 0.000 2.110 57 E HA -0.223 4.128 4.350 0.002 0.000 0.193 57 E C 1.511 178.098 176.600 -0.022 0.000 0.988 57 E CA 1.811 58.199 56.400 -0.020 0.000 0.804 57 E CB -0.865 28.825 29.700 -0.017 0.000 0.745 57 E HN 0.275 nan 8.360 nan 0.000 0.458 58 N N 0.465 119.150 118.700 -0.025 0.000 2.120 58 N HA -0.120 4.621 4.740 0.002 0.000 0.188 58 N C 1.797 177.289 175.510 -0.031 0.000 1.024 58 N CA 1.478 54.511 53.050 -0.027 0.000 0.852 58 N CB -0.300 38.167 38.487 -0.032 0.000 1.003 58 N HN 0.323 nan 8.380 nan 0.000 0.424 59 A N 1.308 124.108 122.820 -0.033 0.000 1.902 59 A HA -0.147 4.174 4.320 0.002 0.000 0.217 59 A C 2.146 179.716 177.584 -0.023 0.000 1.181 59 A CA 1.208 53.227 52.037 -0.031 0.000 0.623 59 A CB -0.522 18.461 19.000 -0.029 0.000 0.818 59 A HN 0.192 nan 8.150 nan 0.000 0.443 60 R N -0.772 119.714 120.500 -0.023 0.000 2.070 60 R HA -0.134 4.207 4.340 0.002 0.000 0.233 60 R C 2.376 178.659 176.300 -0.029 0.000 1.137 60 R CA 1.322 57.407 56.100 -0.025 0.000 0.945 60 R CB -0.275 30.011 30.300 -0.023 0.000 0.845 60 R HN 0.355 nan 8.270 nan 0.000 0.430 61 R N 0.580 121.065 120.500 -0.025 0.000 2.117 61 R HA -0.180 4.161 4.340 0.002 0.000 0.243 61 R C 2.206 178.491 176.300 -0.024 0.000 1.143 61 R CA 1.005 57.091 56.100 -0.024 0.000 0.968 61 R CB -0.766 29.523 30.300 -0.019 0.000 0.863 61 R HN 0.246 nan 8.270 nan 0.000 0.444 62 L N 0.612 121.820 121.223 -0.024 0.000 2.027 62 L HA -0.110 4.231 4.340 0.002 0.000 0.206 62 L C 2.194 179.051 176.870 -0.022 0.000 1.074 62 L CA 1.698 56.526 54.840 -0.020 0.000 0.745 62 L CB -0.567 41.479 42.059 -0.021 0.000 0.898 62 L HN 0.063 nan 8.230 nan 0.000 0.433 63 M N -0.758 118.824 119.600 -0.031 0.000 2.159 63 M HA -0.180 4.301 4.480 0.002 0.000 0.263 63 M C 2.135 178.369 176.300 -0.110 0.000 1.063 63 M CA 1.378 56.638 55.300 -0.066 0.000 1.110 63 M CB -1.050 31.512 32.600 -0.062 0.000 1.374 63 M HN 0.355 nan 8.290 nan 0.000 0.411 64 E N 0.171 120.326 120.200 -0.075 0.000 2.017 64 E HA -0.142 4.208 4.350 0.002 0.000 0.193 64 E C 2.075 178.644 176.600 -0.050 0.000 0.997 64 E CA 1.320 57.679 56.400 -0.068 0.000 0.804 64 E CB -0.166 29.508 29.700 -0.045 0.000 0.757 64 E HN 0.488 nan 8.360 nan 0.000 0.448 65 A N 0.998 123.799 122.820 -0.032 0.000 1.958 65 A HA -0.220 4.101 4.320 0.002 0.000 0.221 65 A C 2.472 180.051 177.584 -0.009 0.000 1.178 65 A CA 1.628 53.656 52.037 -0.014 0.000 0.642 65 A CB -0.805 18.190 19.000 -0.009 0.000 0.816 65 A HN 0.154 nan 8.150 nan 0.000 0.453 66 V N -0.757 119.138 119.914 -0.032 0.000 2.453 66 V HA -0.148 3.973 4.120 0.002 0.000 0.247 66 V C 2.890 178.940 176.094 -0.075 0.000 1.048 66 V CA 1.735 64.014 62.300 -0.035 0.000 1.049 66 V CB -0.879 30.926 31.823 -0.031 0.000 0.672 66 V HN 0.623 nan 8.190 nan 0.000 0.457 67 A N -0.487 122.248 122.820 -0.141 0.000 2.168 67 A HA -0.091 4.230 4.320 0.002 0.000 0.215 67 A C 2.288 179.941 177.584 0.116 0.000 1.152 67 A CA 0.755 52.710 52.037 -0.136 0.000 0.716 67 A CB -0.396 18.488 19.000 -0.193 0.000 0.794 67 A HN 0.483 nan 8.150 nan 0.000 0.465 68 R N 0.398 120.937 120.500 0.066 0.000 2.080 68 R HA -0.100 4.241 4.340 0.002 0.000 0.236 68 R C 0.291 176.629 176.300 0.063 0.000 1.137 68 R CA 1.609 57.742 56.100 0.055 0.000 0.943 68 R CB -0.289 30.023 30.300 0.020 0.000 0.846 68 R HN 0.788 nan 8.270 nan 0.000 0.431 69 D N -1.702 118.736 120.400 0.064 0.000 2.687 69 D HA 0.138 4.779 4.640 0.002 0.000 0.264 69 D C 0.323 176.525 176.300 -0.164 0.000 1.091 69 D CA -0.704 53.268 54.000 -0.047 0.000 1.123 69 D CB 0.582 41.373 40.800 -0.016 0.000 1.407 69 D HN -0.388 nan 8.370 nan 0.000 0.591 70 K N -0.254 120.028 120.400 -0.198 0.000 2.155 70 K HA 0.145 4.466 4.320 0.002 0.000 0.203 70 K C 1.767 178.352 176.600 -0.025 0.000 1.052 70 K CA 1.299 57.462 56.287 -0.208 0.000 0.948 70 K CB -0.816 31.589 32.500 -0.159 0.000 0.728 70 K HN 0.565 nan 8.250 nan 0.000 0.448 71 A N 0.619 123.444 122.820 0.007 0.000 1.969 71 A HA -0.023 4.298 4.320 0.002 0.000 0.218 71 A C 2.360 179.998 177.584 0.091 0.000 1.169 71 A CA 1.843 53.906 52.037 0.045 0.000 0.635 71 A CB -0.869 18.149 19.000 0.029 0.000 0.810 71 A HN 0.339 nan 8.150 nan 0.000 0.445 72 G N -0.689 108.182 108.800 0.119 0.000 2.433 72 G HA2 -0.248 3.713 3.960 0.002 0.000 0.216 72 G HA3 -0.248 3.713 3.960 0.002 0.000 0.216 72 G C 1.351 176.376 174.900 0.207 0.000 1.186 72 G CA 1.298 46.487 45.100 0.149 0.000 0.779 72 G HN 0.606 nan 8.290 nan 0.000 0.543 73 H N 1.337 120.422 119.070 0.025 0.000 2.289 73 H HA -0.109 4.448 4.556 0.001 0.000 0.294 73 H C 3.048 178.441 175.328 0.108 0.000 1.095 73 H CA 1.660 57.738 56.048 0.049 0.000 1.256 73 H CB -0.652 29.120 29.762 0.017 0.000 1.359 73 H HN 0.350 nan 8.280 nan 0.000 0.487 74 S N 0.458 116.283 115.700 0.208 0.000 2.365 74 S HA -0.250 4.221 4.470 0.002 0.000 0.221 74 S C 2.545 177.218 174.600 0.123 0.000 1.037 74 S CA 1.243 59.522 58.200 0.132 0.000 1.060 74 S CB -0.898 62.351 63.200 0.082 0.000 0.974 74 S HN 0.623 nan 8.310 nan 0.000 0.427 75 A N 0.968 123.857 122.820 0.116 0.000 1.917 75 A HA -0.116 4.204 4.320 0.002 0.000 0.219 75 A C 1.979 179.623 177.584 0.101 0.000 1.182 75 A CA 1.796 53.885 52.037 0.087 0.000 0.633 75 A CB -0.918 18.128 19.000 0.076 0.000 0.819 75 A HN 0.512 nan 8.150 nan 0.000 0.448 76 F N 0.761 120.711 119.950 -0.001 0.000 2.128 76 F HA -0.106 4.422 4.527 0.001 0.000 0.295 76 F C 2.510 178.300 175.800 -0.018 0.000 1.100 76 F CA 2.153 60.141 58.000 -0.020 0.000 1.260 76 F CB -0.488 38.484 39.000 -0.047 0.000 1.009 76 F HN 0.185 nan 8.300 nan 0.000 0.476 77 T N 0.751 115.454 114.554 0.249 0.000 2.699 77 T HA -0.282 4.069 4.350 0.002 0.000 0.268 77 T C 1.958 176.637 174.700 -0.035 0.000 1.036 77 T CA 1.899 64.055 62.100 0.092 0.000 1.147 77 T CB -0.371 68.579 68.868 0.137 0.000 0.862 77 T HN 0.265 nan 8.240 nan 0.000 0.446 78 K N 0.747 121.139 120.400 -0.014 0.000 2.057 78 K HA -0.086 4.235 4.320 0.002 0.000 0.207 78 K C 2.490 179.044 176.600 -0.076 0.000 1.049 78 K CA 1.434 57.701 56.287 -0.033 0.000 0.931 78 K CB -0.129 32.365 32.500 -0.009 0.000 0.714 78 K HN 0.197 nan 8.250 nan 0.000 0.440 79 S N 0.495 116.123 115.700 -0.120 0.000 2.359 79 S HA -0.136 4.335 4.470 0.002 0.000 0.224 79 S C 1.985 176.460 174.600 -0.207 0.000 1.035 79 S CA 1.517 59.621 58.200 -0.161 0.000 1.018 79 S CB -0.297 62.783 63.200 -0.201 0.000 0.876 79 S HN 0.143 nan 8.310 nan 0.000 0.448 80 V N 2.682 122.404 119.914 -0.321 0.000 2.295 80 V HA -0.182 3.939 4.120 0.002 0.000 0.246 80 V C 2.123 178.134 176.094 -0.139 0.000 1.049 80 V CA 1.851 63.983 62.300 -0.281 0.000 1.024 80 V CB -0.855 30.755 31.823 -0.355 0.000 0.648 80 V HN 0.348 nan 8.190 nan 0.000 0.447 81 D N -0.185 120.152 120.400 -0.105 0.000 2.133 81 D HA -0.167 4.474 4.640 0.002 0.000 0.195 81 D C 2.234 178.506 176.300 -0.046 0.000 0.997 81 D CA 1.211 55.178 54.000 -0.055 0.000 0.840 81 D CB -0.252 40.528 40.800 -0.033 0.000 0.947 81 D HN 0.429 nan 8.370 nan 0.000 0.452 82 E N 0.416 120.585 120.200 -0.053 0.000 2.033 82 E HA -0.159 4.192 4.350 0.002 0.000 0.199 82 E C 2.329 178.907 176.600 -0.036 0.000 1.011 82 E CA 0.385 56.763 56.400 -0.037 0.000 0.815 82 E CB -0.556 29.120 29.700 -0.039 0.000 0.755 82 E HN 0.201 nan 8.360 nan 0.000 0.451 83 L N 1.288 122.479 121.223 -0.053 0.000 1.997 83 L HA -0.237 4.103 4.340 0.002 0.000 0.216 83 L C 2.629 179.478 176.870 -0.035 0.000 1.074 83 L CA 1.990 56.801 54.840 -0.047 0.000 0.763 83 L CB -1.364 40.654 42.059 -0.069 0.000 0.890 83 L HN 0.280 nan 8.230 nan 0.000 0.434 84 R N 0.196 120.672 120.500 -0.039 0.000 2.159 84 R HA -0.190 4.151 4.340 0.002 0.000 0.237 84 R C 1.716 178.006 176.300 -0.017 0.000 1.131 84 R CA 1.787 57.871 56.100 -0.026 0.000 0.982 84 R CB -0.376 29.908 30.300 -0.026 0.000 0.868 84 R HN 0.485 nan 8.270 nan 0.000 0.453 85 E N 0.669 120.859 120.200 -0.016 0.000 2.435 85 E HA 0.011 4.362 4.350 0.002 0.000 0.195 85 E C 0.704 177.300 176.600 -0.007 0.000 1.029 85 E CA 0.686 57.080 56.400 -0.010 0.000 0.865 85 E CB 0.133 29.828 29.700 -0.008 0.000 0.833 85 E HN 0.523 nan 8.360 nan 0.000 0.510 86 M N 0.000 119.595 119.600 -0.009 0.000 2.572 86 M HA 0.000 4.481 4.480 0.002 0.000 0.227 86 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 86 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 86 M HN 0.000 nan 8.290 nan 0.000 0.411