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 2j9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEXNLPG XWKPKXIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.115 63.100 0.024 0.000 0.800 1 P CB 0.000 31.718 31.700 0.029 0.000 0.726 2 Q N 0.708 120.517 119.800 0.014 0.000 2.307 2 Q HA 0.686 5.033 4.340 0.012 0.000 0.262 2 Q C -1.095 174.915 176.000 0.018 0.000 0.961 2 Q CA -0.623 55.188 55.803 0.013 0.000 0.882 2 Q CB 0.915 29.665 28.738 0.021 0.000 1.264 2 Q HN 0.382 nan 8.270 nan 0.000 0.446 3 I N 3.962 124.537 120.570 0.008 0.000 2.418 3 I HA 0.282 4.460 4.170 0.012 0.000 0.287 3 I C 0.401 176.516 176.117 -0.003 0.000 1.008 3 I CA -0.752 60.553 61.300 0.009 0.000 1.104 3 I CB 1.872 39.870 38.000 -0.004 0.000 1.264 3 I HN 0.704 nan 8.210 nan 0.000 0.438 4 T N 3.385 117.950 114.554 0.019 0.000 2.824 4 T HA 0.511 4.869 4.350 0.012 0.000 0.277 4 T C 0.434 175.068 174.700 -0.109 0.000 0.975 4 T CA -0.545 61.532 62.100 -0.037 0.000 0.966 4 T CB 1.375 70.297 68.868 0.091 0.000 1.054 4 T HN 0.501 nan 8.240 nan 0.000 0.533 5 L N -0.558 120.465 121.223 -0.333 0.000 3.122 5 L HA 0.330 4.677 4.340 0.012 0.000 0.274 5 L C 1.110 177.781 176.870 -0.330 0.000 1.222 5 L CA -0.562 54.097 54.840 -0.302 0.000 1.028 5 L CB -0.092 41.785 42.059 -0.303 0.000 1.386 5 L HN 0.765 nan 8.230 nan 0.000 0.578 6 W N 1.158 122.453 121.300 -0.009 0.000 2.374 6 W HA -0.069 4.589 4.660 -0.004 0.000 0.288 6 W C 0.970 177.483 176.519 -0.010 0.000 1.218 6 W CA 0.341 57.681 57.345 -0.009 0.000 1.245 6 W CB -0.047 29.410 29.460 -0.006 0.000 1.126 6 W HN -0.013 nan 8.180 nan 0.000 0.545 7 K N 0.101 120.607 120.400 0.176 0.000 2.295 7 K HA 0.411 4.738 4.320 0.012 0.000 0.239 7 K C -0.024 176.597 176.600 0.036 0.000 0.991 7 K CA -1.141 55.205 56.287 0.098 0.000 0.845 7 K CB 1.339 33.894 32.500 0.092 0.000 1.197 7 K HN -0.319 nan 8.250 nan 0.000 0.441 8 R N 2.187 122.699 120.500 0.020 0.000 2.538 8 R HA 0.007 4.354 4.340 0.012 0.000 0.282 8 R C -1.932 174.368 176.300 0.000 0.000 1.009 8 R CA -0.920 55.180 56.100 -0.000 0.000 1.063 8 R CB -0.084 30.215 30.300 -0.001 0.000 0.945 8 R HN 0.340 nan 8.270 nan 0.000 0.414 9 P HA 0.075 nan 4.420 nan 0.000 0.231 9 P C -0.703 176.592 177.300 -0.008 0.000 1.811 9 P CA 0.157 63.251 63.100 -0.011 0.000 1.051 9 P CB 0.068 31.753 31.700 -0.025 0.000 1.951 10 L N 2.580 123.803 121.223 -0.001 0.000 2.292 10 L HA 0.464 4.811 4.340 0.012 0.000 0.284 10 L C 0.881 177.753 176.870 0.003 0.000 1.065 10 L CA -0.718 54.122 54.840 -0.001 0.000 0.806 10 L CB 1.481 43.541 42.059 0.002 0.000 1.175 10 L HN 0.100 nan 8.230 nan 0.000 0.431 11 V N -0.704 119.211 119.914 0.002 0.000 3.141 11 V HA 0.621 4.748 4.120 0.012 0.000 0.312 11 V C -0.138 175.959 176.094 0.006 0.000 1.157 11 V CA -0.665 61.639 62.300 0.007 0.000 1.041 11 V CB 1.947 33.775 31.823 0.008 0.000 1.071 11 V HN 0.622 nan 8.190 nan 0.000 0.441 12 T N 3.985 118.545 114.554 0.009 0.000 2.856 12 T HA 0.686 5.043 4.350 0.012 0.000 0.292 12 T C 0.012 174.718 174.700 0.009 0.000 0.980 12 T CA 0.072 62.176 62.100 0.007 0.000 1.091 12 T CB 0.627 69.499 68.868 0.007 0.000 0.936 12 T HN 0.957 nan 8.240 nan 0.000 0.503 13 I N 0.095 120.666 120.570 0.003 0.000 2.846 13 I HA 0.777 4.954 4.170 0.012 0.000 0.307 13 I C -0.461 175.655 176.117 -0.003 0.000 1.053 13 I CA -1.461 59.841 61.300 0.003 0.000 1.050 13 I CB 2.206 40.206 38.000 -0.001 0.000 1.239 13 I HN 0.390 nan 8.210 nan 0.000 0.439 14 R N 4.168 124.666 120.500 -0.003 0.000 2.494 14 R HA 0.768 5.115 4.340 0.012 0.000 0.305 14 R C -1.771 174.520 176.300 -0.015 0.000 0.959 14 R CA -0.742 55.352 56.100 -0.009 0.000 0.864 14 R CB 1.981 32.276 30.300 -0.007 0.000 1.159 14 R HN 0.902 nan 8.270 nan 0.000 0.446 15 I N 2.933 123.488 120.570 -0.025 0.000 2.610 15 I HA 0.314 4.492 4.170 0.012 0.000 0.289 15 I C 0.330 176.418 176.117 -0.047 0.000 1.163 15 I CA 0.155 61.432 61.300 -0.038 0.000 1.044 15 I CB 1.956 39.927 38.000 -0.048 0.000 1.251 15 I HN 0.901 nan 8.210 nan 0.000 0.424 16 G N 4.493 113.263 108.800 -0.049 0.000 2.203 16 G HA2 -0.159 3.808 3.960 0.012 0.000 0.263 16 G HA3 -0.159 3.808 3.960 0.012 0.000 0.263 16 G C 1.071 175.950 174.900 -0.035 0.000 1.012 16 G CA 0.568 45.637 45.100 -0.052 0.000 0.749 16 G HN 2.069 nan 8.290 nan 0.000 0.512 17 G N -2.400 106.385 108.800 -0.025 0.000 2.205 17 G HA2 -0.230 3.737 3.960 0.012 0.000 0.261 17 G HA3 -0.230 3.737 3.960 0.012 0.000 0.261 17 G C 0.274 175.163 174.900 -0.018 0.000 0.980 17 G CA 1.165 46.254 45.100 -0.019 0.000 0.632 17 G HN 1.140 nan 8.290 nan 0.000 0.533 18 Q N -0.347 119.439 119.800 -0.023 0.000 2.257 18 Q HA 0.697 5.044 4.340 0.012 0.000 0.262 18 Q C -0.233 175.756 176.000 -0.020 0.000 0.997 18 Q CA -0.869 54.921 55.803 -0.022 0.000 0.873 18 Q CB 1.887 30.608 28.738 -0.027 0.000 1.312 18 Q HN 0.173 nan 8.270 nan 0.000 0.450 19 L N 1.852 123.066 121.223 -0.015 0.000 2.326 19 L HA 0.404 4.751 4.340 0.012 0.000 0.278 19 L C 0.222 177.083 176.870 -0.015 0.000 1.092 19 L CA 0.448 55.280 54.840 -0.012 0.000 0.810 19 L CB 0.502 42.556 42.059 -0.008 0.000 1.153 19 L HN 0.417 nan 8.230 nan 0.000 0.439 20 K N 1.939 122.330 120.400 -0.014 0.000 2.509 20 K HA 0.425 4.752 4.320 0.012 0.000 0.266 20 K C -1.167 175.427 176.600 -0.011 0.000 0.987 20 K CA -0.885 55.393 56.287 -0.015 0.000 0.868 20 K CB 2.720 35.207 32.500 -0.022 0.000 1.421 20 K HN 0.476 nan 8.250 nan 0.000 0.444 21 E N 0.692 120.886 120.200 -0.010 0.000 2.191 21 E HA 0.586 4.944 4.350 0.012 0.000 0.278 21 E C -1.554 175.040 176.600 -0.010 0.000 0.972 21 E CA -0.579 55.816 56.400 -0.008 0.000 0.804 21 E CB 1.501 31.198 29.700 -0.006 0.000 1.110 21 E HN 0.640 nan 8.360 nan 0.000 0.394 22 A N 3.642 126.457 122.820 -0.009 0.000 2.572 22 A HA 0.492 4.820 4.320 0.012 0.000 0.295 22 A C -1.856 175.721 177.584 -0.011 0.000 1.072 22 A CA -0.778 51.252 52.037 -0.011 0.000 0.691 22 A CB 1.310 20.303 19.000 -0.012 0.000 1.291 22 A HN 0.554 nan 8.150 nan 0.000 0.404 23 L N 1.730 122.945 121.223 -0.014 0.000 2.265 23 L HA 0.532 4.880 4.340 0.012 0.000 0.288 23 L C -0.630 176.229 176.870 -0.019 0.000 1.058 23 L CA -0.246 54.584 54.840 -0.017 0.000 0.809 23 L CB 0.568 42.616 42.059 -0.019 0.000 1.179 23 L HN 0.578 nan 8.230 nan 0.000 0.429 24 L N 5.113 126.324 121.223 -0.021 0.000 2.456 24 L HA 0.231 4.578 4.340 0.012 0.000 0.277 24 L C -0.367 176.485 176.870 -0.029 0.000 1.124 24 L CA 0.076 54.901 54.840 -0.025 0.000 0.880 24 L CB 0.127 42.170 42.059 -0.027 0.000 1.192 24 L HN 0.598 nan 8.230 nan 0.000 0.463 25 D N 1.924 122.307 120.400 -0.028 0.000 2.420 25 D HA 0.103 4.751 4.640 0.012 0.000 0.255 25 D C 1.197 177.480 176.300 -0.029 0.000 1.185 25 D CA -0.397 53.584 54.000 -0.031 0.000 0.904 25 D CB 1.381 42.163 40.800 -0.030 0.000 1.102 25 D HN 0.575 nan 8.370 nan 0.000 0.534 26 T N -0.283 114.252 114.554 -0.031 0.000 2.962 26 T HA -0.016 4.341 4.350 0.012 0.000 0.270 26 T C 1.719 176.403 174.700 -0.027 0.000 1.088 26 T CA 0.789 62.873 62.100 -0.027 0.000 1.127 26 T CB -0.012 68.840 68.868 -0.027 0.000 0.883 26 T HN 0.300 nan 8.240 nan 0.000 0.493 27 G N 0.641 109.422 108.800 -0.033 0.000 2.920 27 G HA2 0.499 4.466 3.960 0.012 0.000 0.208 27 G HA3 0.499 4.466 3.960 0.012 0.000 0.208 27 G C 0.374 175.254 174.900 -0.033 0.000 1.159 27 G CA 0.017 45.096 45.100 -0.034 0.000 0.784 27 G HN 0.835 nan 8.290 nan 0.000 0.535 28 A N 0.256 123.059 122.820 -0.029 0.000 2.288 28 A HA 0.549 4.876 4.320 0.012 0.000 0.320 28 A C 0.642 178.215 177.584 -0.018 0.000 1.217 28 A CA -0.519 51.501 52.037 -0.027 0.000 0.840 28 A CB 1.012 19.995 19.000 -0.027 0.000 1.179 28 A HN 0.038 nan 8.150 nan 0.000 0.504 29 D N 0.883 121.275 120.400 -0.014 0.000 2.144 29 D HA -0.044 4.603 4.640 0.012 0.000 0.200 29 D C 0.038 176.338 176.300 0.001 0.000 0.978 29 D CA 1.575 55.572 54.000 -0.004 0.000 0.833 29 D CB 0.244 41.045 40.800 0.002 0.000 0.961 29 D HN 0.630 nan 8.370 nan 0.000 0.470 30 D N -0.714 119.686 120.400 -0.001 0.000 2.497 30 D HA 0.287 4.934 4.640 0.012 0.000 0.243 30 D C -0.382 175.918 176.300 0.001 0.000 1.039 30 D CA -0.355 53.649 54.000 0.006 0.000 1.052 30 D CB 1.498 42.306 40.800 0.013 0.000 1.344 30 D HN -0.272 nan 8.370 nan 0.000 0.553 31 T N 0.497 115.055 114.554 0.007 0.000 2.767 31 T HA 0.482 4.840 4.350 0.012 0.000 0.284 31 T C -0.319 174.384 174.700 0.005 0.000 0.973 31 T CA -0.500 61.602 62.100 0.003 0.000 0.996 31 T CB 0.941 69.814 68.868 0.007 0.000 0.927 31 T HN 0.052 nan 8.240 nan 0.000 0.456 32 V N 5.413 125.324 119.914 -0.006 0.000 2.482 32 V HA 0.507 4.634 4.120 0.012 0.000 0.295 32 V C -0.636 175.448 176.094 -0.017 0.000 1.026 32 V CA -0.953 61.342 62.300 -0.009 0.000 0.856 32 V CB 1.520 33.334 31.823 -0.016 0.000 1.001 32 V HN 0.713 nan 8.190 nan 0.000 0.424 33 I N 3.376 123.934 120.570 -0.020 0.000 2.562 33 I HA 0.418 4.596 4.170 0.012 0.000 0.301 33 I C 0.712 176.808 176.117 -0.036 0.000 1.003 33 I CA -0.700 60.581 61.300 -0.031 0.000 1.127 33 I CB 2.063 40.038 38.000 -0.042 0.000 1.304 33 I HN 0.900 nan 8.210 nan 0.000 0.446 34 E N 4.365 124.543 120.200 -0.036 0.000 2.459 34 E HA 0.015 4.372 4.350 0.012 0.000 0.264 34 E C -0.371 176.201 176.600 -0.047 0.000 1.055 34 E CA -0.305 56.073 56.400 -0.037 0.000 0.957 34 E CB 0.645 30.326 29.700 -0.032 0.000 0.952 34 E HN 0.500 nan 8.360 nan 0.000 0.448 38 L N 1.422 122.477 121.223 -0.280 0.000 2.388 38 L HA 0.686 5.033 4.340 0.012 0.000 0.264 38 L C -2.351 174.430 176.870 -0.149 0.000 0.998 38 L CA -1.775 52.819 54.840 -0.410 0.000 0.817 38 L CB 2.163 43.653 42.059 -0.948 0.000 1.338 38 L HN 0.341 nan 8.230 nan 0.000 0.414 39 P HA 0.366 nan 4.420 nan 0.000 0.268 39 P C 0.030 177.432 177.300 0.171 0.000 1.205 39 P CA 0.330 63.466 63.100 0.059 0.000 0.771 39 P CB 0.758 32.475 31.700 0.029 0.000 0.858 43 K N 0.546 121.021 120.400 0.125 0.000 2.477 43 K HA 0.708 5.036 4.320 0.012 0.000 0.255 43 K C -3.027 173.753 176.600 0.300 0.000 0.952 43 K CA -1.903 54.409 56.287 0.043 0.000 0.826 43 K CB 2.756 35.243 32.500 -0.023 0.000 1.331 43 K HN -0.118 nan 8.250 nan 0.000 0.437 44 P HA 0.121 nan 4.420 nan 0.000 0.271 44 P C -1.153 176.230 177.300 0.138 0.000 1.218 44 P CA -0.253 63.007 63.100 0.267 0.000 0.780 44 P CB 0.805 32.626 31.700 0.202 0.000 0.901 48 G N 0.526 109.005 108.800 -0.535 0.000 2.498 48 G HA2 0.864 4.831 3.960 0.012 0.000 0.312 48 G HA3 0.864 4.831 3.960 0.012 0.000 0.312 48 G C -0.799 173.797 174.900 -0.507 0.000 1.230 48 G CA -0.436 44.009 45.100 -1.091 0.000 0.968 48 G HN 1.207 nan 8.290 nan 0.000 0.481 49 G N -0.624 107.926 108.800 -0.417 0.000 3.021 49 G HA2 0.437 4.405 3.960 0.012 0.000 0.290 49 G HA3 0.437 4.405 3.960 0.012 0.000 0.290 49 G C 0.518 175.312 174.900 -0.176 0.000 1.291 49 G CA -0.287 44.678 45.100 -0.225 0.000 0.834 49 G HN 0.649 nan 8.290 nan 0.000 0.564 50 I N 0.640 121.144 120.570 -0.109 0.000 2.335 50 I HA 0.049 4.226 4.170 0.012 0.000 0.251 50 I C 2.321 178.401 176.117 -0.062 0.000 1.129 50 I CA 2.375 63.631 61.300 -0.074 0.000 1.402 50 I CB -0.109 37.859 38.000 -0.054 0.000 1.069 50 I HN 0.472 nan 8.210 nan 0.000 0.424 51 G N -1.021 107.740 108.800 -0.066 0.000 3.088 51 G HA2 0.515 4.483 3.960 0.012 0.000 0.217 51 G HA3 0.515 4.483 3.960 0.012 0.000 0.217 51 G C 0.711 175.596 174.900 -0.025 0.000 1.159 51 G CA 0.417 45.495 45.100 -0.037 0.000 0.760 51 G HN 0.824 nan 8.290 nan 0.000 0.550 52 G N -0.791 107.967 108.800 -0.070 0.000 2.265 52 G HA2 0.136 4.104 3.960 0.012 0.000 0.246 52 G HA3 0.136 4.104 3.960 0.012 0.000 0.246 52 G C -1.195 173.597 174.900 -0.180 0.000 1.299 52 G CA -1.042 44.045 45.100 -0.020 0.000 1.117 52 G HN 0.167 nan 8.290 nan 0.000 0.485 53 F N 1.001 120.951 119.950 0.000 0.000 2.458 53 F HA 0.812 5.348 4.527 0.015 0.000 0.330 53 F C 1.005 176.805 175.800 0.001 0.000 1.082 53 F CA -0.357 57.644 58.000 0.001 0.000 0.995 53 F CB 1.813 40.815 39.000 0.003 0.000 1.170 53 F HN 0.634 nan 8.300 nan 0.000 0.478 54 I N -1.027 119.623 120.570 0.134 0.000 2.934 54 I HA 0.599 4.777 4.170 0.012 0.000 0.306 54 I C -1.366 174.809 176.117 0.097 0.000 1.110 54 I CA -1.237 60.114 61.300 0.085 0.000 1.019 54 I CB 2.324 40.338 38.000 0.024 0.000 1.227 54 I HN 0.397 nan 8.210 nan 0.000 0.434 55 K N 3.440 123.880 120.400 0.066 0.000 2.205 55 K HA 0.621 4.949 4.320 0.012 0.000 0.279 55 K C -0.536 176.076 176.600 0.020 0.000 1.027 55 K CA -0.611 55.709 56.287 0.055 0.000 0.932 55 K CB 1.846 34.375 32.500 0.049 0.000 1.032 55 K HN 0.579 nan 8.250 nan 0.000 0.466 56 V N -0.463 119.462 119.914 0.018 0.000 3.160 56 V HA 0.562 4.689 4.120 0.012 0.000 0.310 56 V C -0.875 175.184 176.094 -0.057 0.000 1.181 56 V CA -1.398 60.885 62.300 -0.027 0.000 1.047 56 V CB 1.907 33.729 31.823 -0.001 0.000 1.068 56 V HN 0.672 nan 8.190 nan 0.000 0.441 57 R N 1.522 121.915 120.500 -0.177 0.000 2.265 57 R HA 0.470 4.818 4.340 0.012 0.000 0.319 57 R C -0.558 175.696 176.300 -0.077 0.000 1.006 57 R CA -0.388 55.532 56.100 -0.300 0.000 0.880 57 R CB 1.553 31.294 30.300 -0.932 0.000 1.077 57 R HN 0.876 nan 8.270 nan 0.000 0.454 58 Q N 3.654 123.472 119.800 0.031 0.000 2.360 58 Q HA 0.175 4.523 4.340 0.012 0.000 0.254 58 Q C -1.396 174.619 176.000 0.025 0.000 0.975 58 Q CA -0.430 55.412 55.803 0.065 0.000 0.912 58 Q CB 0.625 29.411 28.738 0.081 0.000 1.212 58 Q HN 0.504 nan 8.270 nan 0.000 0.452 59 Y N 2.416 122.780 120.300 0.107 0.000 2.330 59 Y HA 0.305 4.863 4.550 0.013 0.000 0.336 59 Y C -0.103 175.841 175.900 0.074 0.000 1.036 59 Y CA -0.729 57.439 58.100 0.112 0.000 1.125 59 Y CB 1.333 39.843 38.460 0.082 0.000 1.194 59 Y HN 0.574 nan 8.280 nan 0.000 0.469 60 D N 2.471 122.994 120.400 0.205 0.000 2.268 60 D HA 0.171 4.819 4.640 0.012 0.000 0.249 60 D C -0.284 176.086 176.300 0.117 0.000 1.008 60 D CA -0.250 53.828 54.000 0.130 0.000 0.939 60 D CB 1.146 41.998 40.800 0.087 0.000 1.170 60 D HN 0.462 nan 8.370 nan 0.000 0.468 61 Q N 0.235 120.084 119.800 0.081 0.000 2.463 61 Q HA -0.161 4.186 4.340 0.012 0.000 0.299 61 Q C -0.639 175.396 176.000 0.058 0.000 1.353 61 Q CA 0.621 56.460 55.803 0.061 0.000 0.828 61 Q CB -1.136 27.635 28.738 0.054 0.000 1.157 61 Q HN 0.420 nan 8.270 nan 0.000 0.436 62 I N 1.299 121.902 120.570 0.055 0.000 2.315 62 I HA 0.272 4.449 4.170 0.012 0.000 0.291 62 I C -1.869 174.257 176.117 0.016 0.000 1.006 62 I CA -2.346 58.972 61.300 0.030 0.000 1.265 62 I CB 0.941 38.950 38.000 0.014 0.000 1.387 62 I HN -0.130 nan 8.210 nan 0.000 0.475 63 P HA 0.200 nan 4.420 nan 0.000 0.271 63 P C -0.769 176.530 177.300 -0.001 0.000 1.220 63 P CA -0.029 63.075 63.100 0.007 0.000 0.768 63 P CB 0.788 32.491 31.700 0.005 0.000 0.848 64 V N 2.901 122.818 119.914 0.005 0.000 2.686 64 V HA 0.328 4.456 4.120 0.012 0.000 0.306 64 V C -0.084 176.018 176.094 0.014 0.000 1.065 64 V CA -0.666 61.636 62.300 0.003 0.000 0.894 64 V CB 2.052 33.877 31.823 0.002 0.000 1.004 64 V HN 0.470 nan 8.190 nan 0.000 0.424 65 E N 4.313 124.521 120.200 0.013 0.000 2.134 65 E HA 0.670 5.027 4.350 0.012 0.000 0.278 65 E C -1.233 175.387 176.600 0.034 0.000 0.959 65 E CA -0.362 56.052 56.400 0.025 0.000 0.783 65 E CB 1.238 30.946 29.700 0.012 0.000 1.095 65 E HN 0.635 nan 8.360 nan 0.000 0.399 69 H N 1.155 120.225 119.070 -0.000 0.000 2.457 69 H HA 0.395 4.962 4.556 0.017 0.000 0.335 69 H C -0.462 174.866 175.328 -0.000 0.000 1.115 69 H CA -0.277 55.771 56.048 0.000 0.000 1.219 69 H CB 1.871 31.633 29.762 0.001 0.000 1.471 69 H HN 0.016 nan 8.280 nan 0.000 0.491 70 K N 1.488 121.934 120.400 0.078 0.000 2.174 70 K HA 0.587 4.915 4.320 0.012 0.000 0.275 70 K C -0.527 176.106 176.600 0.056 0.000 1.015 70 K CA -0.464 55.852 56.287 0.048 0.000 0.933 70 K CB 1.372 33.884 32.500 0.020 0.000 1.025 70 K HN 0.602 nan 8.250 nan 0.000 0.463 71 A N 2.967 125.810 122.820 0.040 0.000 2.556 71 A HA 0.758 5.086 4.320 0.012 0.000 0.294 71 A C -1.208 176.391 177.584 0.024 0.000 1.091 71 A CA -0.812 51.244 52.037 0.032 0.000 0.704 71 A CB 0.998 20.015 19.000 0.030 0.000 1.300 71 A HN 0.672 nan 8.150 nan 0.000 0.406 72 I N 1.122 121.707 120.570 0.024 0.000 2.529 72 I HA 0.629 4.807 4.170 0.012 0.000 0.284 72 I C 0.359 176.493 176.117 0.028 0.000 1.088 72 I CA -0.088 61.226 61.300 0.024 0.000 1.062 72 I CB 2.033 40.047 38.000 0.023 0.000 1.218 72 I HN 1.016 nan 8.210 nan 0.000 0.442 73 G N 3.188 112.007 108.800 0.032 0.000 2.494 73 G HA2 0.351 4.318 3.960 0.012 0.000 0.308 73 G HA3 0.351 4.318 3.960 0.012 0.000 0.308 73 G C -1.209 173.721 174.900 0.050 0.000 1.263 73 G CA -0.459 44.663 45.100 0.037 0.000 0.840 73 G HN 0.269 nan 8.290 nan 0.000 0.479 74 T N 0.384 114.970 114.554 0.053 0.000 2.884 74 T HA 0.490 4.848 4.350 0.012 0.000 0.298 74 T C -0.219 174.523 174.700 0.069 0.000 0.998 74 T CA 0.125 62.268 62.100 0.073 0.000 1.124 74 T CB 1.219 70.126 68.868 0.064 0.000 0.931 74 T HN 0.552 nan 8.240 nan 0.000 0.531 75 V N 5.154 125.128 119.914 0.099 0.000 2.483 75 V HA 0.399 4.527 4.120 0.012 0.000 0.297 75 V C -0.178 175.994 176.094 0.130 0.000 1.027 75 V CA -0.888 61.460 62.300 0.080 0.000 0.855 75 V CB 1.564 33.408 31.823 0.034 0.000 0.995 75 V HN 0.716 nan 8.190 nan 0.000 0.424 76 L N 5.088 126.361 121.223 0.083 0.000 2.307 76 L HA 0.670 5.017 4.340 0.012 0.000 0.282 76 L C -0.555 176.344 176.870 0.050 0.000 1.051 76 L CA -0.712 54.175 54.840 0.077 0.000 0.804 76 L CB 1.683 43.767 42.059 0.042 0.000 1.197 76 L HN 0.332 nan 8.230 nan 0.000 0.431 77 V N 2.178 122.120 119.914 0.046 0.000 2.487 77 V HA 0.929 5.057 4.120 0.012 0.000 0.298 77 V C 0.351 176.411 176.094 -0.057 0.000 1.028 77 V CA -0.197 62.099 62.300 -0.007 0.000 0.860 77 V CB 1.357 33.188 31.823 0.013 0.000 0.991 77 V HN 1.026 nan 8.190 nan 0.000 0.427 78 G N 5.240 114.009 108.800 -0.051 0.000 2.340 78 G HA2 0.406 4.374 3.960 0.012 0.000 0.299 78 G HA3 0.406 4.374 3.960 0.012 0.000 0.299 78 G C -3.127 171.750 174.900 -0.039 0.000 1.291 78 G CA -0.481 44.586 45.100 -0.054 0.000 0.841 78 G HN 0.376 nan 8.290 nan 0.000 0.500 79 P HA 0.181 nan 4.420 nan 0.000 0.225 79 P C 0.321 177.607 177.300 -0.023 0.000 1.768 79 P CA 0.287 63.372 63.100 -0.024 0.000 0.943 79 P CB -0.186 31.503 31.700 -0.017 0.000 1.936 80 T N 1.905 116.443 114.554 -0.026 0.000 2.907 80 T HA 0.218 4.576 4.350 0.012 0.000 0.298 80 T C -1.079 173.606 174.700 -0.025 0.000 1.017 80 T CA -1.611 60.472 62.100 -0.028 0.000 1.118 80 T CB 0.484 69.335 68.868 -0.029 0.000 0.948 80 T HN 0.045 nan 8.240 nan 0.000 0.531 81 P HA 0.077 nan 4.420 nan 0.000 0.223 81 P C 0.147 177.435 177.300 -0.020 0.000 1.151 81 P CA 0.607 63.694 63.100 -0.021 0.000 0.787 81 P CB -0.122 31.565 31.700 -0.021 0.000 0.788 82 V N -3.306 116.594 119.914 -0.023 0.000 2.888 82 V HA 0.517 4.645 4.120 0.012 0.000 0.309 82 V C -1.071 175.010 176.094 -0.023 0.000 1.114 82 V CA -1.366 60.921 62.300 -0.021 0.000 0.940 82 V CB 1.930 33.741 31.823 -0.020 0.000 1.021 82 V HN -0.247 nan 8.190 nan 0.000 0.426 83 N N 4.789 123.476 118.700 -0.021 0.000 2.447 83 N HA 0.442 5.189 4.740 0.012 0.000 0.263 83 N C -0.253 175.244 175.510 -0.020 0.000 1.226 83 N CA 0.360 53.398 53.050 -0.022 0.000 0.906 83 N CB 0.759 39.233 38.487 -0.021 0.000 1.060 83 N HN 0.974 nan 8.380 nan 0.000 0.468 84 I N -1.023 119.534 120.570 -0.020 0.000 2.545 84 I HA 0.501 4.679 4.170 0.012 0.000 0.292 84 I C -0.809 175.298 176.117 -0.016 0.000 1.040 84 I CA -1.012 60.276 61.300 -0.020 0.000 1.068 84 I CB 1.851 39.837 38.000 -0.024 0.000 1.251 84 I HN 0.038 nan 8.210 nan 0.000 0.424 85 I N 4.962 125.523 120.570 -0.016 0.000 2.304 85 I HA 0.488 4.665 4.170 0.012 0.000 0.291 85 I C 0.885 176.994 176.117 -0.014 0.000 1.018 85 I CA 0.074 61.367 61.300 -0.013 0.000 1.260 85 I CB 0.599 38.591 38.000 -0.012 0.000 1.390 85 I HN 0.895 nan 8.210 nan 0.000 0.475 86 G N 5.695 114.489 108.800 -0.010 0.000 2.557 86 G HA2 0.412 4.379 3.960 0.012 0.000 0.302 86 G HA3 0.412 4.379 3.960 0.012 0.000 0.302 86 G C 0.822 175.718 174.900 -0.008 0.000 1.311 86 G CA -0.541 44.552 45.100 -0.011 0.000 1.030 86 G HN 0.564 nan 8.290 nan 0.000 0.509 87 R N 0.106 120.602 120.500 -0.007 0.000 2.152 87 R HA -0.118 4.230 4.340 0.012 0.000 0.232 87 R C 2.351 178.651 176.300 0.000 0.000 1.117 87 R CA 1.335 57.432 56.100 -0.005 0.000 0.981 87 R CB -0.124 30.174 30.300 -0.004 0.000 0.870 87 R HN 0.687 nan 8.270 nan 0.000 0.451 88 N N 1.289 119.992 118.700 0.005 0.000 2.223 88 N HA -0.186 4.561 4.740 0.012 0.000 0.185 88 N C 1.536 177.052 175.510 0.010 0.000 1.016 88 N CA 1.440 54.496 53.050 0.010 0.000 0.863 88 N CB -0.248 38.249 38.487 0.016 0.000 0.983 88 N HN 0.295 nan 8.380 nan 0.000 0.429 89 L N -0.191 121.036 121.223 0.007 0.000 2.357 89 L HA 0.205 4.553 4.340 0.012 0.000 0.211 89 L C 2.460 179.330 176.870 -0.001 0.000 1.075 89 L CA 0.041 54.885 54.840 0.007 0.000 0.830 89 L CB -0.207 41.857 42.059 0.008 0.000 0.996 89 L HN -0.009 nan 8.230 nan 0.000 0.467 90 L N 0.283 121.502 121.223 -0.008 0.000 2.083 90 L HA -0.192 4.155 4.340 0.012 0.000 0.209 90 L C 2.859 179.718 176.870 -0.018 0.000 1.083 90 L CA 1.994 56.822 54.840 -0.020 0.000 0.752 90 L CB -0.990 41.056 42.059 -0.022 0.000 0.899 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.378 111.171 114.554 -0.008 0.000 2.788 91 T HA -0.232 4.126 4.350 0.012 0.000 0.268 91 T C 1.763 176.463 174.700 0.000 0.000 1.044 91 T CA 1.055 63.152 62.100 -0.004 0.000 1.139 91 T CB -0.298 68.571 68.868 0.001 0.000 0.867 91 T HN 0.384 nan 8.240 nan 0.000 0.454 92 Q N 0.991 120.795 119.800 0.006 0.000 2.119 92 Q HA 0.060 4.407 4.340 0.012 0.000 0.201 92 Q C 2.380 178.394 176.000 0.022 0.000 0.972 92 Q CA 1.492 57.304 55.803 0.016 0.000 0.847 92 Q CB -0.436 28.315 28.738 0.021 0.000 0.903 92 Q HN 0.852 nan 8.270 nan 0.000 0.433 93 I N -3.299 117.275 120.570 0.008 0.000 3.812 93 I HA 0.333 4.511 4.170 0.012 0.000 0.320 93 I C 0.755 176.842 176.117 -0.049 0.000 1.276 93 I CA 0.220 61.520 61.300 0.000 0.000 1.164 93 I CB -0.378 37.595 38.000 -0.045 0.000 1.009 93 I HN 0.088 nan 8.210 nan 0.000 0.431 97 L N 1.729 122.967 121.223 0.026 0.000 2.325 97 L HA 0.651 4.999 4.340 0.012 0.000 0.279 97 L C 0.062 176.990 176.870 0.095 0.000 1.054 97 L CA -0.866 54.012 54.840 0.062 0.000 0.804 97 L CB 1.086 43.198 42.059 0.087 0.000 1.200 97 L HN 0.650 nan 8.230 nan 0.000 0.436 98 N N 3.056 121.831 118.700 0.124 0.000 2.287 98 N HA 0.618 5.366 4.740 0.012 0.000 0.289 98 N C -1.294 174.342 175.510 0.210 0.000 1.066 98 N CA -0.325 52.774 53.050 0.082 0.000 0.841 98 N CB 2.899 41.396 38.487 0.016 0.000 1.599 98 N HN 0.411 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.934 119.950 -0.026 0.000 2.286 99 F HA 0.000 4.531 4.527 0.007 0.000 0.279 99 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574