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 3dn9_1_C DATA FIRST_RESID 3 DATA SEQUENCE IAVGMIETLG FPAVVEAADS MVKAARVTLV GYEKIGSGRV TVIVRGDVSE DATA SEQUENCE VQASVTAGIE NIRRVNGGEV LSNHIIARPH ENLEYVLP 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.107 176.117 -0.017 0.000 1.063 3 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 3 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 4 A N 3.049 125.857 122.820 -0.019 0.000 2.437 4 A HA 0.933 5.252 4.320 -0.002 0.000 0.292 4 A C -1.402 176.169 177.584 -0.022 0.000 1.173 4 A CA -0.624 51.398 52.037 -0.024 0.000 0.785 4 A CB 1.995 20.973 19.000 -0.037 0.000 1.351 4 A HN 1.419 nan 8.150 nan 0.000 0.431 5 V N -0.193 119.706 119.914 -0.026 0.000 2.604 5 V HA 0.811 4.930 4.120 -0.002 0.000 0.305 5 V C 0.042 176.118 176.094 -0.030 0.000 1.043 5 V CA 0.407 62.697 62.300 -0.016 0.000 0.888 5 V CB 1.603 33.428 31.823 0.003 0.000 0.995 5 V HN 1.531 nan 8.190 nan 0.000 0.429 6 G N 7.327 116.117 108.800 -0.017 0.000 2.590 6 G HA2 0.716 4.675 3.960 -0.002 0.000 0.310 6 G HA3 0.716 4.675 3.960 -0.002 0.000 0.310 6 G C -0.955 173.949 174.900 0.007 0.000 1.347 6 G CA -0.784 44.304 45.100 -0.019 0.000 0.963 6 G HN 1.033 nan 8.290 nan 0.000 0.494 7 M N 1.381 120.995 119.600 0.023 0.000 2.501 7 M HA 0.706 5.185 4.480 -0.002 0.000 0.293 7 M C -1.706 174.620 176.300 0.044 0.000 1.192 7 M CA -0.979 54.346 55.300 0.041 0.000 0.886 7 M CB 2.674 35.309 32.600 0.059 0.000 1.710 7 M HN 0.249 nan 8.290 nan 0.000 0.457 8 I N 1.202 121.794 120.570 0.038 0.000 2.478 8 I HA 0.394 4.563 4.170 -0.002 0.000 0.287 8 I C -0.820 175.319 176.117 0.037 0.000 1.042 8 I CA -0.362 60.957 61.300 0.032 0.000 1.067 8 I CB 2.341 40.350 38.000 0.015 0.000 1.233 8 I HN 0.828 nan 8.210 nan 0.000 0.431 9 E N 4.853 125.075 120.200 0.038 0.000 2.204 9 E HA 0.600 4.949 4.350 -0.002 0.000 0.276 9 E C -0.974 175.645 176.600 0.032 0.000 0.974 9 E CA -0.402 56.022 56.400 0.040 0.000 0.815 9 E CB 1.721 31.442 29.700 0.036 0.000 1.119 9 E HN 0.675 nan 8.360 nan 0.000 0.393 10 T N 1.113 115.690 114.554 0.038 0.000 2.906 10 T HA 0.380 4.729 4.350 -0.002 0.000 0.295 10 T C -0.348 174.379 174.700 0.044 0.000 1.061 10 T CA -0.919 61.200 62.100 0.031 0.000 1.000 10 T CB 0.904 69.781 68.868 0.016 0.000 1.103 10 T HN 0.424 nan 8.240 nan 0.000 0.486 11 L N 2.180 123.426 121.223 0.037 0.000 2.313 11 L HA 0.561 4.900 4.340 -0.002 0.000 0.282 11 L C 0.716 177.619 176.870 0.055 0.000 1.092 11 L CA 0.723 55.590 54.840 0.045 0.000 0.831 11 L CB -0.126 41.953 42.059 0.033 0.000 1.159 11 L HN 1.365 nan 8.230 nan 0.000 0.442 12 G N 3.402 112.253 108.800 0.085 0.000 3.055 12 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.686 12 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.686 12 G C -0.454 174.530 174.900 0.140 0.000 1.087 12 G CA -0.091 45.075 45.100 0.110 0.000 0.779 12 G HN 0.687 nan 8.290 nan 0.000 0.599 13 F N 3.922 123.898 119.950 0.044 0.000 2.146 13 F HA 0.131 4.657 4.527 -0.002 0.000 0.298 13 F C 0.287 176.092 175.800 0.007 0.000 1.096 13 F CA 2.142 60.168 58.000 0.044 0.000 1.275 13 F CB -0.472 38.557 39.000 0.048 0.000 1.008 13 F HN 0.392 nan 8.300 nan 0.000 0.480 14 P HA -0.177 nan 4.420 nan 0.000 0.216 14 P C 1.453 178.663 177.300 -0.149 0.000 1.150 14 P CA 2.307 65.361 63.100 -0.076 0.000 0.837 14 P CB -0.340 31.381 31.700 0.034 0.000 0.786 15 A N -0.832 121.932 122.820 -0.094 0.000 1.969 15 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 15 A C 2.328 179.836 177.584 -0.126 0.000 1.169 15 A CA 1.244 53.232 52.037 -0.082 0.000 0.635 15 A CB -1.552 17.427 19.000 -0.033 0.000 0.810 15 A HN 0.125 nan 8.150 nan 0.000 0.445 16 V N -0.232 119.569 119.914 -0.188 0.000 2.809 16 V HA -0.126 3.993 4.120 -0.002 0.000 0.256 16 V C 2.277 178.189 176.094 -0.304 0.000 1.080 16 V CA 1.748 63.926 62.300 -0.203 0.000 1.102 16 V CB -0.041 31.693 31.823 -0.149 0.000 0.705 16 V HN 0.365 nan 8.190 nan 0.000 0.475 17 V N -0.281 119.381 119.914 -0.420 0.000 2.535 17 V HA -0.088 4.031 4.120 -0.002 0.000 0.246 17 V C 2.414 178.386 176.094 -0.204 0.000 1.045 17 V CA 1.698 63.771 62.300 -0.379 0.000 1.058 17 V CB -0.366 31.193 31.823 -0.439 0.000 0.689 17 V HN 0.599 nan 8.190 nan 0.000 0.461 18 E N 1.599 121.703 120.200 -0.161 0.000 2.028 18 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 18 E C 2.174 178.723 176.600 -0.084 0.000 0.988 18 E CA 1.855 58.195 56.400 -0.099 0.000 0.799 18 E CB -0.715 28.940 29.700 -0.075 0.000 0.755 18 E HN 0.398 nan 8.360 nan 0.000 0.447 19 A N 1.320 124.090 122.820 -0.084 0.000 1.894 19 A HA -0.287 4.032 4.320 -0.002 0.000 0.220 19 A C 2.544 180.092 177.584 -0.059 0.000 1.237 19 A CA 3.448 55.449 52.037 -0.060 0.000 0.660 19 A CB -1.555 17.414 19.000 -0.053 0.000 0.835 19 A HN 0.474 nan 8.150 nan 0.000 0.461 20 A N -0.731 122.039 122.820 -0.083 0.000 1.865 20 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 20 A C 1.890 179.437 177.584 -0.061 0.000 1.191 20 A CA 2.387 54.380 52.037 -0.073 0.000 0.623 20 A CB -0.937 17.998 19.000 -0.108 0.000 0.826 20 A HN 0.584 nan 8.150 nan 0.000 0.444 21 D N -0.679 119.678 120.400 -0.072 0.000 2.104 21 D HA -0.112 4.528 4.640 -0.002 0.000 0.194 21 D C 2.200 178.476 176.300 -0.040 0.000 0.994 21 D CA 1.796 55.763 54.000 -0.055 0.000 0.830 21 D CB -0.087 40.678 40.800 -0.058 0.000 0.959 21 D HN 0.342 nan 8.370 nan 0.000 0.452 22 S N -0.808 114.869 115.700 -0.040 0.000 2.368 22 S HA -0.142 4.327 4.470 -0.002 0.000 0.225 22 S C 2.053 176.638 174.600 -0.025 0.000 1.030 22 S CA 0.990 59.172 58.200 -0.030 0.000 0.999 22 S CB -0.241 62.941 63.200 -0.029 0.000 0.844 22 S HN 0.322 nan 8.310 nan 0.000 0.459 23 M N 0.334 119.919 119.600 -0.026 0.000 2.065 23 M HA -0.111 4.368 4.480 -0.002 0.000 0.259 23 M C 2.297 178.585 176.300 -0.019 0.000 1.069 23 M CA 1.413 56.701 55.300 -0.021 0.000 1.110 23 M CB -0.583 32.005 32.600 -0.019 0.000 1.328 23 M HN 0.235 nan 8.290 nan 0.000 0.405 24 V N 0.147 120.048 119.914 -0.022 0.000 2.667 24 V HA -0.198 3.921 4.120 -0.002 0.000 0.252 24 V C 1.966 178.049 176.094 -0.017 0.000 1.065 24 V CA 1.740 64.029 62.300 -0.019 0.000 1.083 24 V CB -0.379 31.431 31.823 -0.020 0.000 0.692 24 V HN 0.415 nan 8.190 nan 0.000 0.468 25 K N -0.342 120.047 120.400 -0.019 0.000 2.243 25 K HA 0.140 4.459 4.320 -0.002 0.000 0.201 25 K C 2.137 178.728 176.600 -0.014 0.000 1.051 25 K CA 0.981 57.258 56.287 -0.016 0.000 0.970 25 K CB -0.110 32.379 32.500 -0.018 0.000 0.755 25 K HN 0.520 nan 8.250 nan 0.000 0.465 26 A N 1.399 124.210 122.820 -0.015 0.000 1.897 26 A HA 0.168 4.487 4.320 -0.002 0.000 0.215 26 A C 1.118 178.695 177.584 -0.012 0.000 1.181 26 A CA 1.410 53.439 52.037 -0.013 0.000 0.620 26 A CB -0.013 18.979 19.000 -0.014 0.000 0.821 26 A HN 0.292 nan 8.150 nan 0.000 0.443 27 A N -1.850 120.963 122.820 -0.012 0.000 2.535 27 A HA 0.682 5.001 4.320 -0.002 0.000 0.296 27 A C -0.683 176.894 177.584 -0.011 0.000 1.248 27 A CA -0.702 51.328 52.037 -0.012 0.000 0.686 27 A CB 0.487 19.480 19.000 -0.012 0.000 1.315 27 A HN 0.024 nan 8.150 nan 0.000 0.460 28 R N 0.889 121.382 120.500 -0.011 0.000 3.235 28 R HA 0.394 4.733 4.340 -0.002 0.000 0.232 28 R C -0.687 175.607 176.300 -0.011 0.000 1.475 28 R CA 0.255 56.349 56.100 -0.010 0.000 1.405 28 R CB -0.489 29.805 30.300 -0.010 0.000 1.266 28 R HN 0.849 nan 8.270 nan 0.000 0.650 29 V N -1.560 118.348 119.914 -0.011 0.000 3.007 29 V HA 0.619 4.738 4.120 -0.002 0.000 0.311 29 V C -0.204 175.884 176.094 -0.009 0.000 1.120 29 V CA -0.755 61.539 62.300 -0.010 0.000 0.980 29 V CB 2.515 34.331 31.823 -0.011 0.000 1.033 29 V HN 0.241 nan 8.190 nan 0.000 0.429 30 T N 4.649 119.199 114.554 -0.007 0.000 2.779 30 T HA 0.532 4.881 4.350 -0.002 0.000 0.280 30 T C -0.446 174.253 174.700 -0.001 0.000 0.987 30 T CA -0.181 61.916 62.100 -0.005 0.000 0.966 30 T CB 1.125 69.990 68.868 -0.004 0.000 0.933 30 T HN 0.866 nan 8.240 nan 0.000 0.442 31 L N 6.164 127.386 121.223 -0.001 0.000 2.530 31 L HA 0.206 4.545 4.340 -0.002 0.000 0.273 31 L C 1.041 177.920 176.870 0.014 0.000 1.141 31 L CA 0.494 55.337 54.840 0.005 0.000 0.905 31 L CB 0.174 42.231 42.059 -0.003 0.000 1.202 31 L HN 0.608 nan 8.230 nan 0.000 0.473 32 V N 2.011 121.938 119.914 0.021 0.000 3.645 32 V HA 0.671 4.790 4.120 -0.002 0.000 0.275 32 V C 0.611 176.730 176.094 0.043 0.000 1.356 32 V CA 0.570 62.885 62.300 0.024 0.000 1.051 32 V CB 0.086 31.917 31.823 0.013 0.000 0.828 32 V HN 0.773 nan 8.190 nan 0.000 0.441 33 G N -0.341 108.497 108.800 0.063 0.000 2.753 33 G HA2 0.530 4.489 3.960 -0.002 0.000 0.297 33 G HA3 0.530 4.489 3.960 -0.002 0.000 0.297 33 G C -2.364 172.637 174.900 0.170 0.000 1.430 33 G CA -0.561 44.595 45.100 0.093 0.000 1.040 33 G HN 0.320 nan 8.290 nan 0.000 0.530 34 Y N 1.516 121.834 120.300 0.028 0.000 2.329 34 Y HA 0.725 5.274 4.550 -0.001 0.000 0.328 34 Y C -0.968 174.961 175.900 0.049 0.000 0.992 34 Y CA -1.709 56.417 58.100 0.043 0.000 1.151 34 Y CB 2.380 40.879 38.460 0.065 0.000 1.150 34 Y HN 0.570 nan 8.280 nan 0.000 0.450 35 E N 4.479 124.531 120.200 -0.248 0.000 2.224 35 E HA 0.462 4.811 4.350 -0.002 0.000 0.265 35 E C -1.770 174.642 176.600 -0.313 0.000 0.878 35 E CA -0.688 55.545 56.400 -0.279 0.000 0.759 35 E CB 1.161 30.806 29.700 -0.092 0.000 1.164 35 E HN 0.590 nan 8.360 nan 0.000 0.414 36 K N 4.395 124.604 120.400 -0.319 0.000 2.206 36 K HA 0.436 4.755 4.320 -0.002 0.000 0.264 36 K C 0.372 176.916 176.600 -0.093 0.000 0.967 36 K CA -0.353 55.825 56.287 -0.181 0.000 0.844 36 K CB 1.335 33.722 32.500 -0.187 0.000 1.099 36 K HN 0.629 nan 8.250 nan 0.000 0.441 37 I N -1.092 119.450 120.570 -0.046 0.000 4.009 37 I HA 0.379 4.548 4.170 -0.002 0.000 0.331 37 I C 0.450 176.558 176.117 -0.014 0.000 1.462 37 I CA -0.438 60.846 61.300 -0.028 0.000 1.117 37 I CB 0.250 38.240 38.000 -0.017 0.000 1.091 37 I HN 0.744 nan 8.210 nan 0.000 0.410 38 G N 1.177 109.971 108.800 -0.011 0.000 2.760 38 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.246 38 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.246 38 G C 0.210 175.115 174.900 0.009 0.000 1.359 38 G CA -0.138 44.962 45.100 -0.001 0.000 0.861 38 G HN 0.699 nan 8.290 nan 0.000 0.541 39 S N -1.583 114.123 115.700 0.011 0.000 3.521 39 S HA 0.084 4.553 4.470 -0.002 0.000 0.328 39 S C 2.721 177.335 174.600 0.024 0.000 1.165 39 S CA 2.084 60.292 58.200 0.014 0.000 0.941 39 S CB -1.334 61.872 63.200 0.011 0.000 0.951 39 S HN 3.008 nan 8.310 nan 0.000 0.539 40 G N -0.002 108.818 108.800 0.033 0.000 2.166 40 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.260 40 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.260 40 G C -0.132 174.805 174.900 0.063 0.000 0.986 40 G CA 0.701 45.833 45.100 0.052 0.000 0.683 40 G HN 0.760 nan 8.290 nan 0.000 0.527 41 R N -0.031 120.498 120.500 0.048 0.000 2.202 41 R HA 0.517 4.856 4.340 -0.002 0.000 0.334 41 R C 0.120 176.454 176.300 0.057 0.000 1.036 41 R CA -0.035 56.093 56.100 0.047 0.000 0.878 41 R CB 1.603 31.918 30.300 0.026 0.000 1.067 41 R HN 0.458 nan 8.270 nan 0.000 0.457 42 V N -0.329 119.639 119.914 0.089 0.000 2.656 42 V HA 0.612 4.731 4.120 -0.002 0.000 0.307 42 V C -0.234 175.931 176.094 0.118 0.000 1.051 42 V CA -0.777 61.602 62.300 0.131 0.000 0.893 42 V CB 2.087 34.088 31.823 0.297 0.000 0.999 42 V HN 0.587 nan 8.190 nan 0.000 0.426 43 T N 3.133 117.751 114.554 0.106 0.000 2.863 43 T HA 0.699 5.048 4.350 -0.002 0.000 0.285 43 T C -0.717 174.076 174.700 0.156 0.000 1.009 43 T CA -0.502 61.656 62.100 0.097 0.000 0.989 43 T CB 2.009 70.908 68.868 0.052 0.000 1.004 43 T HN 0.691 nan 8.240 nan 0.000 0.455 44 V N 3.725 123.706 119.914 0.112 0.000 2.540 44 V HA 0.616 4.735 4.120 -0.002 0.000 0.302 44 V C -0.937 175.195 176.094 0.063 0.000 1.035 44 V CA -0.725 61.637 62.300 0.103 0.000 0.873 44 V CB 1.530 33.381 31.823 0.047 0.000 0.992 44 V HN 0.757 nan 8.190 nan 0.000 0.428 45 I N 6.192 126.799 120.570 0.062 0.000 2.466 45 I HA 0.661 4.830 4.170 -0.002 0.000 0.289 45 I C -0.482 175.651 176.117 0.027 0.000 1.026 45 I CA -0.808 60.517 61.300 0.042 0.000 1.078 45 I CB 2.073 40.100 38.000 0.045 0.000 1.249 45 I HN 0.470 nan 8.210 nan 0.000 0.429 46 V N 3.077 122.999 119.914 0.014 0.000 3.001 46 V HA 0.763 4.882 4.120 -0.002 0.000 0.314 46 V C -0.699 175.395 176.094 -0.001 0.000 1.099 46 V CA -0.736 61.566 62.300 0.005 0.000 0.989 46 V CB 2.271 34.093 31.823 -0.002 0.000 1.040 46 V HN 0.641 nan 8.190 nan 0.000 0.434 47 R N 1.083 121.581 120.500 -0.004 0.000 2.750 47 R HA 0.942 5.281 4.340 -0.002 0.000 0.281 47 R C 0.040 176.334 176.300 -0.010 0.000 0.972 47 R CA 0.056 56.151 56.100 -0.007 0.000 0.912 47 R CB 1.739 32.035 30.300 -0.007 0.000 1.187 47 R HN 1.647 nan 8.270 nan 0.000 0.464 48 G N 0.958 109.751 108.800 -0.013 0.000 2.356 48 G HA2 0.011 3.970 3.960 -0.002 0.000 0.300 48 G HA3 0.011 3.970 3.960 -0.002 0.000 0.300 48 G C -1.634 173.257 174.900 -0.015 0.000 1.331 48 G CA -0.970 44.122 45.100 -0.013 0.000 0.905 48 G HN 0.363 nan 8.290 nan 0.000 0.587 49 D N -0.360 120.032 120.400 -0.014 0.000 2.478 49 D HA 0.120 4.759 4.640 -0.002 0.000 0.234 49 D C 1.743 178.032 176.300 -0.018 0.000 1.154 49 D CA 0.357 54.348 54.000 -0.015 0.000 0.874 49 D CB 1.838 42.630 40.800 -0.013 0.000 1.198 49 D HN 0.468 nan 8.370 nan 0.000 0.455 50 V N 2.660 122.562 119.914 -0.019 0.000 2.453 50 V HA -0.280 3.839 4.120 -0.002 0.000 0.252 50 V C 2.104 178.184 176.094 -0.023 0.000 1.068 50 V CA 2.860 65.145 62.300 -0.024 0.000 1.070 50 V CB -0.285 31.523 31.823 -0.024 0.000 0.664 50 V HN 0.696 nan 8.190 nan 0.000 0.461 51 S N -1.395 114.294 115.700 -0.018 0.000 2.436 51 S HA -0.079 4.390 4.470 -0.002 0.000 0.228 51 S C 1.793 176.384 174.600 -0.015 0.000 1.014 51 S CA 0.834 59.025 58.200 -0.016 0.000 0.950 51 S CB -0.323 62.869 63.200 -0.013 0.000 0.784 51 S HN 0.688 nan 8.310 nan 0.000 0.504 52 E N 1.544 121.735 120.200 -0.015 0.000 2.046 52 E HA 0.001 4.350 4.350 -0.002 0.000 0.190 52 E C 2.393 178.983 176.600 -0.017 0.000 0.982 52 E CA 1.047 57.439 56.400 -0.014 0.000 0.800 52 E CB -0.847 28.845 29.700 -0.013 0.000 0.756 52 E HN 0.450 nan 8.360 nan 0.000 0.449 53 V N 1.815 121.717 119.914 -0.020 0.000 2.287 53 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 53 V C 2.492 178.571 176.094 -0.026 0.000 1.053 53 V CA 2.011 64.297 62.300 -0.024 0.000 1.027 53 V CB -0.632 31.172 31.823 -0.031 0.000 0.646 53 V HN 0.255 nan 8.190 nan 0.000 0.447 54 Q N -0.279 119.505 119.800 -0.027 0.000 2.061 54 Q HA -0.221 4.118 4.340 -0.002 0.000 0.204 54 Q C 2.412 178.401 176.000 -0.018 0.000 0.984 54 Q CA 2.021 57.809 55.803 -0.025 0.000 0.846 54 Q CB -0.474 28.251 28.738 -0.023 0.000 0.902 54 Q HN 0.692 nan 8.270 nan 0.000 0.421 55 A N 0.165 122.976 122.820 -0.016 0.000 1.902 55 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 55 A C 2.247 179.824 177.584 -0.013 0.000 1.181 55 A CA 1.748 53.777 52.037 -0.013 0.000 0.623 55 A CB -0.517 18.476 19.000 -0.012 0.000 0.818 55 A HN 0.264 nan 8.150 nan 0.000 0.443 56 S N -0.411 115.280 115.700 -0.014 0.000 2.345 56 S HA -0.123 4.346 4.470 -0.002 0.000 0.220 56 S C 1.929 176.521 174.600 -0.014 0.000 1.031 56 S CA 1.422 59.614 58.200 -0.014 0.000 0.996 56 S CB -0.538 62.653 63.200 -0.015 0.000 0.882 56 S HN 0.339 nan 8.310 nan 0.000 0.445 57 V N 1.810 121.715 119.914 -0.014 0.000 2.287 57 V HA -0.212 3.907 4.120 -0.002 0.000 0.248 57 V C 2.558 178.648 176.094 -0.008 0.000 1.053 57 V CA 2.152 64.446 62.300 -0.010 0.000 1.027 57 V CB -1.406 30.410 31.823 -0.012 0.000 0.646 57 V HN 0.500 nan 8.190 nan 0.000 0.447 58 T N 0.378 114.927 114.554 -0.009 0.000 2.665 58 T HA -0.233 4.116 4.350 -0.002 0.000 0.268 58 T C 2.045 176.740 174.700 -0.008 0.000 1.035 58 T CA 1.869 63.965 62.100 -0.007 0.000 1.151 58 T CB -0.480 68.383 68.868 -0.007 0.000 0.862 58 T HN 0.598 nan 8.240 nan 0.000 0.438 59 A N 1.114 123.928 122.820 -0.010 0.000 1.933 59 A HA 0.093 4.412 4.320 -0.002 0.000 0.218 59 A C 2.598 180.174 177.584 -0.013 0.000 1.175 59 A CA 1.923 53.953 52.037 -0.012 0.000 0.628 59 A CB -1.272 17.720 19.000 -0.013 0.000 0.814 59 A HN 0.530 nan 8.150 nan 0.000 0.444 60 G N -0.100 108.691 108.800 -0.014 0.000 2.402 60 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.216 60 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.216 60 G C 1.500 176.392 174.900 -0.013 0.000 1.162 60 G CA 1.061 46.151 45.100 -0.017 0.000 0.777 60 G HN 0.475 nan 8.290 nan 0.000 0.539 61 I N 0.412 120.977 120.570 -0.008 0.000 2.315 61 I HA -0.100 4.069 4.170 -0.002 0.000 0.248 61 I C 2.724 178.838 176.117 -0.005 0.000 1.117 61 I CA 1.028 62.325 61.300 -0.004 0.000 1.404 61 I CB -0.131 37.870 38.000 0.001 0.000 1.071 61 I HN 0.236 nan 8.210 nan 0.000 0.419 62 E N 0.683 120.879 120.200 -0.007 0.000 2.047 62 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 62 E C 1.704 178.299 176.600 -0.009 0.000 0.987 62 E CA 1.091 57.487 56.400 -0.007 0.000 0.799 62 E CB -0.067 29.630 29.700 -0.007 0.000 0.752 62 E HN 0.409 nan 8.360 nan 0.000 0.449 63 N N 0.580 119.273 118.700 -0.013 0.000 2.459 63 N HA -0.034 4.705 4.740 -0.002 0.000 0.181 63 N C 1.567 177.067 175.510 -0.018 0.000 1.046 63 N CA 0.545 53.586 53.050 -0.016 0.000 0.904 63 N CB 0.029 38.504 38.487 -0.019 0.000 0.964 63 N HN 0.174 nan 8.380 nan 0.000 0.444 64 I N 0.527 121.087 120.570 -0.018 0.000 2.614 64 I HA -0.161 4.008 4.170 -0.002 0.000 0.258 64 I C 1.787 177.897 176.117 -0.012 0.000 1.189 64 I CA 0.671 61.960 61.300 -0.018 0.000 1.462 64 I CB -0.019 37.972 38.000 -0.016 0.000 1.092 64 I HN 0.011 nan 8.210 nan 0.000 0.442 65 R N 0.639 121.134 120.500 -0.008 0.000 2.193 65 R HA -0.084 4.255 4.340 -0.002 0.000 0.229 65 R C 1.860 178.156 176.300 -0.006 0.000 1.110 65 R CA 0.887 56.984 56.100 -0.005 0.000 0.988 65 R CB -0.226 30.072 30.300 -0.004 0.000 0.871 65 R HN 0.368 nan 8.270 nan 0.000 0.458 66 R N 0.197 120.691 120.500 -0.009 0.000 2.317 66 R HA 0.121 4.460 4.340 -0.002 0.000 0.208 66 R C -0.170 176.124 176.300 -0.009 0.000 0.914 66 R CA 0.114 56.209 56.100 -0.009 0.000 1.060 66 R CB 0.555 30.849 30.300 -0.011 0.000 1.015 66 R HN -0.030 nan 8.270 nan 0.000 0.498 67 V N 2.751 122.658 119.914 -0.010 0.000 2.432 67 V HA 0.084 4.203 4.120 -0.002 0.000 0.275 67 V C 0.081 176.174 176.094 -0.003 0.000 1.043 67 V CA -0.939 61.355 62.300 -0.009 0.000 0.925 67 V CB 1.290 33.104 31.823 -0.016 0.000 0.985 67 V HN 0.173 nan 8.190 nan 0.000 0.466 68 N N 4.113 122.813 118.700 0.001 0.000 2.427 68 N HA 0.261 5.000 4.740 -0.002 0.000 0.269 68 N C 1.141 176.656 175.510 0.009 0.000 1.235 68 N CA 1.111 54.164 53.050 0.005 0.000 0.934 68 N CB 1.065 39.555 38.487 0.006 0.000 1.121 68 N HN 1.145 nan 8.380 nan 0.000 0.480 69 G N 1.092 109.897 108.800 0.009 0.000 2.141 69 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.231 69 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.231 69 G C 0.484 175.392 174.900 0.013 0.000 0.984 69 G CA -0.148 44.960 45.100 0.013 0.000 0.660 69 G HN 0.810 nan 8.290 nan 0.000 0.525 70 G N -0.415 108.389 108.800 0.007 0.000 2.432 70 G HA2 0.528 4.487 3.960 -0.002 0.000 0.257 70 G HA3 0.528 4.487 3.960 -0.002 0.000 0.257 70 G C -0.326 174.577 174.900 0.006 0.000 1.238 70 G CA 0.315 45.417 45.100 0.003 0.000 0.838 70 G HN 0.428 nan 8.290 nan 0.000 0.547 71 E N 1.223 121.428 120.200 0.008 0.000 2.278 71 E HA 0.336 4.685 4.350 -0.002 0.000 0.272 71 E C -1.093 175.514 176.600 0.010 0.000 0.890 71 E CA -0.610 55.796 56.400 0.010 0.000 0.770 71 E CB 2.486 32.195 29.700 0.014 0.000 1.212 71 E HN 0.276 nan 8.360 nan 0.000 0.415 72 V N 5.889 125.808 119.914 0.009 0.000 2.498 72 V HA 0.164 4.283 4.120 -0.002 0.000 0.279 72 V C 1.080 177.183 176.094 0.014 0.000 1.048 72 V CA 0.060 62.367 62.300 0.011 0.000 0.967 72 V CB 1.250 33.078 31.823 0.009 0.000 0.988 72 V HN 0.794 nan 8.190 nan 0.000 0.473 73 L N 3.172 124.406 121.223 0.018 0.000 2.362 73 L HA 0.250 4.589 4.340 -0.002 0.000 0.204 73 L C 0.755 177.635 176.870 0.016 0.000 1.060 73 L CA 0.643 55.493 54.840 0.017 0.000 0.827 73 L CB 0.630 42.700 42.059 0.019 0.000 1.027 73 L HN 0.849 nan 8.230 nan 0.000 0.474 74 S N -0.590 115.123 115.700 0.022 0.000 2.547 74 S HA 0.501 4.970 4.470 -0.002 0.000 0.270 74 S C -1.207 173.417 174.600 0.040 0.000 1.150 74 S CA -1.015 57.201 58.200 0.026 0.000 0.850 74 S CB 1.807 65.018 63.200 0.018 0.000 1.118 74 S HN 0.307 nan 8.310 nan 0.000 0.461 75 N N -0.219 118.515 118.700 0.056 0.000 2.262 75 N HA 0.798 5.537 4.740 -0.002 0.000 0.295 75 N C -1.237 174.366 175.510 0.155 0.000 1.161 75 N CA -0.727 52.369 53.050 0.077 0.000 0.767 75 N CB 1.683 40.200 38.487 0.049 0.000 1.499 75 N HN 0.893 nan 8.380 nan 0.000 0.476 76 H N -0.394 118.680 119.070 0.008 0.000 3.068 76 H HA 0.578 5.133 4.556 -0.001 0.000 0.342 76 H C -1.887 173.446 175.328 0.008 0.000 1.284 76 H CA -0.604 55.449 56.048 0.008 0.000 1.181 76 H CB 1.203 30.971 29.762 0.009 0.000 1.898 76 H HN 0.664 nan 8.280 nan 0.000 0.540 77 I N 4.603 124.785 120.570 -0.647 0.000 2.545 77 I HA 0.402 4.571 4.170 -0.002 0.000 0.292 77 I C -0.584 175.191 176.117 -0.572 0.000 1.040 77 I CA -0.752 60.292 61.300 -0.427 0.000 1.068 77 I CB 2.041 39.907 38.000 -0.224 0.000 1.251 77 I HN 0.393 nan 8.210 nan 0.000 0.424 78 I N 4.459 124.877 120.570 -0.254 0.000 2.418 78 I HA 0.368 4.537 4.170 -0.002 0.000 0.287 78 I C 0.907 176.987 176.117 -0.061 0.000 1.008 78 I CA -0.320 60.908 61.300 -0.120 0.000 1.104 78 I CB 2.055 40.054 38.000 -0.001 0.000 1.264 78 I HN 0.733 nan 8.210 nan 0.000 0.438 79 A N 6.160 128.953 122.820 -0.045 0.000 1.872 79 A HA 0.081 4.400 4.320 -0.002 0.000 0.214 79 A C 1.321 178.897 177.584 -0.013 0.000 1.187 79 A CA 1.133 53.152 52.037 -0.030 0.000 0.614 79 A CB 0.020 19.007 19.000 -0.022 0.000 0.826 79 A HN 0.722 nan 8.150 nan 0.000 0.442 80 R N 0.315 120.816 120.500 0.001 0.000 2.629 80 R HA 0.266 4.605 4.340 -0.002 0.000 0.277 80 R C -2.829 173.484 176.300 0.022 0.000 1.637 80 R CA -1.513 54.590 56.100 0.005 0.000 1.663 80 R CB 0.888 31.191 30.300 0.005 0.000 1.228 80 R HN 0.342 nan 8.270 nan 0.000 0.632 81 P HA -0.072 nan 4.420 nan 0.000 0.268 81 P C -0.482 176.859 177.300 0.068 0.000 1.205 81 P CA 0.047 63.181 63.100 0.056 0.000 0.771 81 P CB 0.653 32.377 31.700 0.039 0.000 0.858 82 H N 2.320 121.405 119.070 0.024 0.000 2.790 82 H HA 0.004 4.560 4.556 -0.001 0.000 0.358 82 H C 1.197 176.541 175.328 0.027 0.000 1.103 82 H CA 0.586 56.650 56.048 0.027 0.000 1.426 82 H CB 0.860 30.645 29.762 0.037 0.000 1.424 82 H HN 0.518 nan 8.280 nan 0.000 0.599 83 E N 2.379 122.393 120.200 -0.309 0.000 2.086 83 E HA -0.235 4.114 4.350 -0.002 0.000 0.200 83 E C 0.568 177.224 176.600 0.094 0.000 1.012 83 E CA 1.455 57.794 56.400 -0.102 0.000 0.812 83 E CB 0.154 29.756 29.700 -0.164 0.000 0.743 83 E HN 0.549 nan 8.360 nan 0.000 0.453 84 N N 0.360 119.270 118.700 0.350 0.000 2.295 84 N HA 0.013 4.752 4.740 -0.002 0.000 0.221 84 N C 0.876 176.563 175.510 0.296 0.000 1.129 84 N CA 0.050 53.312 53.050 0.353 0.000 0.836 84 N CB 0.429 39.169 38.487 0.422 0.000 1.040 84 N HN 0.066 nan 8.380 nan 0.000 0.494 85 L N 0.628 121.972 121.223 0.202 0.000 2.465 85 L HA 0.051 4.390 4.340 -0.002 0.000 0.224 85 L C 1.377 178.284 176.870 0.062 0.000 1.145 85 L CA 1.242 56.161 54.840 0.132 0.000 0.834 85 L CB -0.002 42.124 42.059 0.112 0.000 0.944 85 L HN -0.084 nan 8.230 nan 0.000 0.451 86 E N -1.474 118.706 120.200 -0.034 0.000 2.401 86 E HA -0.180 4.169 4.350 -0.002 0.000 0.199 86 E C 1.079 177.551 176.600 -0.213 0.000 1.023 86 E CA 0.808 57.116 56.400 -0.154 0.000 0.859 86 E CB -0.216 29.335 29.700 -0.249 0.000 0.780 86 E HN 0.563 nan 8.360 nan 0.000 0.523 87 Y N -1.199 119.118 120.300 0.028 0.000 2.529 87 Y HA 0.007 4.556 4.550 -0.002 0.000 0.290 87 Y C 1.665 177.572 175.900 0.013 0.000 1.177 87 Y CA 0.283 58.394 58.100 0.018 0.000 1.305 87 Y CB 0.304 38.774 38.460 0.017 0.000 1.047 87 Y HN 0.052 nan 8.280 nan 0.000 0.522 88 V N -4.280 115.703 119.914 0.116 0.000 3.548 88 V HA 0.284 4.403 4.120 -0.002 0.000 0.279 88 V C 0.348 176.464 176.094 0.038 0.000 1.446 88 V CA -0.266 62.077 62.300 0.072 0.000 1.023 88 V CB -0.278 31.583 31.823 0.064 0.000 0.820 88 V HN -0.016 nan 8.190 nan 0.000 0.438 89 L N 2.522 123.758 121.223 0.021 0.000 2.418 89 L HA 0.527 4.867 4.340 -0.002 0.000 0.265 89 L C -1.642 175.229 176.870 0.001 0.000 1.143 89 L CA -1.511 53.334 54.840 0.009 0.000 0.809 89 L CB 0.686 42.745 42.059 -0.000 0.000 1.124 89 L HN 0.191 nan 8.230 nan 0.000 0.456 90 P HA 0.000 nan 4.420 nan 0.000 0.216 90 P CA 0.000 63.104 63.100 0.007 0.000 0.800 90 P CB 0.000 31.706 31.700 0.009 0.000 0.726