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_A 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 0.000 176.106 176.117 -0.018 0.000 1.063 3 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 3 I CB 0.000 37.991 38.000 -0.016 0.000 1.214 4 A N 2.962 125.769 122.820 -0.020 0.000 2.387 4 A HA 0.936 5.252 4.320 -0.007 0.000 0.298 4 A C -1.344 176.226 177.584 -0.023 0.000 1.165 4 A CA -0.632 51.390 52.037 -0.026 0.000 0.814 4 A CB 1.975 20.952 19.000 -0.038 0.000 1.357 4 A HN 1.392 nan 8.150 nan 0.000 0.443 5 V N -0.315 119.582 119.914 -0.029 0.000 2.604 5 V HA 0.818 4.934 4.120 -0.007 0.000 0.305 5 V C 0.014 176.088 176.094 -0.034 0.000 1.043 5 V CA 0.402 62.691 62.300 -0.019 0.000 0.888 5 V CB 1.660 33.483 31.823 -0.001 0.000 0.995 5 V HN 1.539 nan 8.190 nan 0.000 0.429 6 G N 7.339 116.129 108.800 -0.018 0.000 2.666 6 G HA2 0.700 4.656 3.960 -0.007 0.000 0.303 6 G HA3 0.700 4.656 3.960 -0.007 0.000 0.303 6 G C -0.984 173.920 174.900 0.008 0.000 1.412 6 G CA -0.768 44.321 45.100 -0.019 0.000 0.979 6 G HN 1.025 nan 8.290 nan 0.000 0.507 7 M N 1.505 121.120 119.600 0.024 0.000 2.501 7 M HA 0.709 5.184 4.480 -0.007 0.000 0.293 7 M C -1.691 174.637 176.300 0.047 0.000 1.192 7 M CA -0.981 54.344 55.300 0.043 0.000 0.886 7 M CB 2.669 35.306 32.600 0.061 0.000 1.710 7 M HN 0.245 nan 8.290 nan 0.000 0.457 8 I N 1.275 121.869 120.570 0.040 0.000 2.478 8 I HA 0.397 4.563 4.170 -0.007 0.000 0.287 8 I C -0.787 175.354 176.117 0.040 0.000 1.042 8 I CA -0.367 60.954 61.300 0.035 0.000 1.067 8 I CB 2.313 40.323 38.000 0.017 0.000 1.233 8 I HN 0.826 nan 8.210 nan 0.000 0.431 9 E N 4.979 125.203 120.200 0.040 0.000 2.179 9 E HA 0.586 4.932 4.350 -0.007 0.000 0.275 9 E C -0.985 175.635 176.600 0.034 0.000 0.945 9 E CA -0.410 56.015 56.400 0.042 0.000 0.792 9 E CB 1.710 31.433 29.700 0.038 0.000 1.125 9 E HN 0.680 nan 8.360 nan 0.000 0.397 10 T N 1.133 115.712 114.554 0.041 0.000 2.906 10 T HA 0.392 4.738 4.350 -0.007 0.000 0.295 10 T C -0.287 174.440 174.700 0.046 0.000 1.075 10 T CA -0.921 61.199 62.100 0.033 0.000 1.005 10 T CB 0.927 69.805 68.868 0.018 0.000 1.136 10 T HN 0.421 nan 8.240 nan 0.000 0.498 11 L N 2.138 123.384 121.223 0.038 0.000 2.315 11 L HA 0.561 4.897 4.340 -0.007 0.000 0.283 11 L C 0.719 177.621 176.870 0.055 0.000 1.089 11 L CA 0.664 55.531 54.840 0.045 0.000 0.833 11 L CB -0.118 41.961 42.059 0.033 0.000 1.170 11 L HN 1.357 nan 8.230 nan 0.000 0.442 12 G N 3.342 112.192 108.800 0.085 0.000 2.907 12 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.686 12 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.686 12 G C -0.446 174.538 174.900 0.140 0.000 1.115 12 G CA -0.108 45.057 45.100 0.109 0.000 0.760 12 G HN 0.673 nan 8.290 nan 0.000 0.620 13 F N 3.924 123.900 119.950 0.043 0.000 2.146 13 F HA 0.130 4.653 4.527 -0.007 0.000 0.298 13 F C 0.295 176.098 175.800 0.006 0.000 1.096 13 F CA 2.153 60.178 58.000 0.042 0.000 1.275 13 F CB -0.506 38.522 39.000 0.047 0.000 1.008 13 F HN 0.390 nan 8.300 nan 0.000 0.480 14 P HA -0.176 nan 4.420 nan 0.000 0.216 14 P C 1.473 178.677 177.300 -0.160 0.000 1.150 14 P CA 2.311 65.351 63.100 -0.099 0.000 0.837 14 P CB -0.345 31.366 31.700 0.020 0.000 0.786 15 A N -0.790 121.970 122.820 -0.100 0.000 1.969 15 A HA -0.116 4.200 4.320 -0.007 0.000 0.218 15 A C 2.352 179.858 177.584 -0.130 0.000 1.169 15 A CA 1.328 53.314 52.037 -0.086 0.000 0.635 15 A CB -1.590 17.388 19.000 -0.036 0.000 0.810 15 A HN 0.124 nan 8.150 nan 0.000 0.445 16 V N -0.247 119.553 119.914 -0.191 0.000 2.809 16 V HA -0.140 3.976 4.120 -0.007 0.000 0.256 16 V C 2.330 178.244 176.094 -0.300 0.000 1.080 16 V CA 1.838 64.017 62.300 -0.201 0.000 1.102 16 V CB -0.086 31.650 31.823 -0.145 0.000 0.705 16 V HN 0.362 nan 8.190 nan 0.000 0.475 17 V N -0.191 119.466 119.914 -0.428 0.000 2.488 17 V HA -0.110 4.006 4.120 -0.007 0.000 0.246 17 V C 2.431 178.401 176.094 -0.206 0.000 1.046 17 V CA 1.796 63.866 62.300 -0.382 0.000 1.053 17 V CB -0.414 31.140 31.823 -0.448 0.000 0.679 17 V HN 0.618 nan 8.190 nan 0.000 0.458 18 E N 1.502 121.603 120.200 -0.164 0.000 2.031 18 E HA -0.166 4.180 4.350 -0.007 0.000 0.193 18 E C 2.161 178.711 176.600 -0.084 0.000 0.994 18 E CA 1.818 58.157 56.400 -0.101 0.000 0.800 18 E CB -0.673 28.980 29.700 -0.078 0.000 0.752 18 E HN 0.412 nan 8.360 nan 0.000 0.447 19 A N 1.318 124.087 122.820 -0.084 0.000 1.894 19 A HA -0.277 4.039 4.320 -0.007 0.000 0.220 19 A C 2.549 180.098 177.584 -0.058 0.000 1.237 19 A CA 3.382 55.383 52.037 -0.060 0.000 0.660 19 A CB -1.553 17.415 19.000 -0.052 0.000 0.835 19 A HN 0.472 nan 8.150 nan 0.000 0.461 20 A N -0.701 122.070 122.820 -0.081 0.000 1.865 20 A HA -0.230 4.086 4.320 -0.007 0.000 0.217 20 A C 1.885 179.434 177.584 -0.059 0.000 1.191 20 A CA 2.403 54.398 52.037 -0.070 0.000 0.623 20 A CB -0.939 17.998 19.000 -0.104 0.000 0.826 20 A HN 0.600 nan 8.150 nan 0.000 0.444 21 D N -0.230 120.128 120.400 -0.070 0.000 2.104 21 D HA -0.161 4.475 4.640 -0.007 0.000 0.194 21 D C 2.349 178.625 176.300 -0.040 0.000 0.994 21 D CA 2.237 56.204 54.000 -0.054 0.000 0.830 21 D CB -0.056 40.709 40.800 -0.059 0.000 0.959 21 D HN 0.498 nan 8.370 nan 0.000 0.452 22 S N -0.635 115.041 115.700 -0.039 0.000 2.382 22 S HA -0.189 4.277 4.470 -0.007 0.000 0.228 22 S C 2.215 176.800 174.600 -0.024 0.000 1.027 22 S CA 0.894 59.076 58.200 -0.029 0.000 0.991 22 S CB -0.497 62.686 63.200 -0.028 0.000 0.823 22 S HN 0.272 nan 8.310 nan 0.000 0.469 23 M N 0.856 120.441 119.600 -0.026 0.000 2.067 23 M HA -0.041 4.435 4.480 -0.007 0.000 0.260 23 M C 2.471 178.760 176.300 -0.018 0.000 1.069 23 M CA 1.606 56.894 55.300 -0.020 0.000 1.117 23 M CB -0.587 32.002 32.600 -0.018 0.000 1.334 23 M HN 0.349 nan 8.290 nan 0.000 0.407 24 V N 0.243 120.144 119.914 -0.021 0.000 2.667 24 V HA -0.205 3.911 4.120 -0.007 0.000 0.252 24 V C 1.991 178.075 176.094 -0.016 0.000 1.065 24 V CA 1.763 64.053 62.300 -0.018 0.000 1.083 24 V CB -0.371 31.440 31.823 -0.019 0.000 0.692 24 V HN 0.415 nan 8.190 nan 0.000 0.468 25 K N -0.306 120.084 120.400 -0.018 0.000 2.243 25 K HA 0.116 4.432 4.320 -0.007 0.000 0.201 25 K C 2.152 178.744 176.600 -0.014 0.000 1.051 25 K CA 1.036 57.313 56.287 -0.016 0.000 0.970 25 K CB -0.158 32.332 32.500 -0.018 0.000 0.755 25 K HN 0.521 nan 8.250 nan 0.000 0.465 26 A N 1.323 124.134 122.820 -0.014 0.000 1.929 26 A HA 0.164 4.479 4.320 -0.007 0.000 0.216 26 A C 1.104 178.681 177.584 -0.012 0.000 1.176 26 A CA 1.401 53.431 52.037 -0.013 0.000 0.628 26 A CB -0.014 18.978 19.000 -0.013 0.000 0.816 26 A HN 0.297 nan 8.150 nan 0.000 0.444 27 A N -1.815 120.998 122.820 -0.012 0.000 2.535 27 A HA 0.681 4.997 4.320 -0.007 0.000 0.296 27 A C -0.677 176.901 177.584 -0.011 0.000 1.248 27 A CA -0.705 51.326 52.037 -0.011 0.000 0.686 27 A CB 0.477 19.470 19.000 -0.012 0.000 1.315 27 A HN 0.018 nan 8.150 nan 0.000 0.460 28 R N 0.893 121.387 120.500 -0.010 0.000 3.266 28 R HA 0.389 4.724 4.340 -0.007 0.000 0.224 28 R C -0.661 175.633 176.300 -0.010 0.000 1.525 28 R CA 0.264 56.358 56.100 -0.010 0.000 1.364 28 R CB -0.545 29.750 30.300 -0.009 0.000 1.276 28 R HN 0.829 nan 8.270 nan 0.000 0.660 29 V N -1.641 118.267 119.914 -0.010 0.000 3.007 29 V HA 0.616 4.731 4.120 -0.007 0.000 0.311 29 V C -0.148 175.941 176.094 -0.008 0.000 1.120 29 V CA -0.777 61.517 62.300 -0.010 0.000 0.980 29 V CB 2.487 34.303 31.823 -0.011 0.000 1.033 29 V HN 0.225 nan 8.190 nan 0.000 0.429 30 T N 4.456 119.006 114.554 -0.006 0.000 2.771 30 T HA 0.539 4.885 4.350 -0.007 0.000 0.281 30 T C -0.462 174.237 174.700 -0.001 0.000 0.982 30 T CA -0.176 61.921 62.100 -0.004 0.000 0.978 30 T CB 1.135 70.001 68.868 -0.004 0.000 0.930 30 T HN 0.859 nan 8.240 nan 0.000 0.447 31 L N 6.210 127.433 121.223 -0.000 0.000 2.530 31 L HA 0.226 4.562 4.340 -0.007 0.000 0.273 31 L C 1.033 177.912 176.870 0.015 0.000 1.141 31 L CA 0.461 55.304 54.840 0.006 0.000 0.905 31 L CB 0.212 42.270 42.059 -0.001 0.000 1.202 31 L HN 0.600 nan 8.230 nan 0.000 0.473 32 V N 2.036 121.964 119.914 0.022 0.000 3.635 32 V HA 0.669 4.784 4.120 -0.007 0.000 0.266 32 V C 0.625 176.745 176.094 0.044 0.000 1.316 32 V CA 0.578 62.893 62.300 0.025 0.000 1.060 32 V CB 0.043 31.874 31.823 0.013 0.000 0.820 32 V HN 0.777 nan 8.190 nan 0.000 0.447 33 G N -0.409 108.430 108.800 0.064 0.000 2.753 33 G HA2 0.533 4.489 3.960 -0.007 0.000 0.297 33 G HA3 0.533 4.489 3.960 -0.007 0.000 0.297 33 G C -2.375 172.629 174.900 0.173 0.000 1.430 33 G CA -0.572 44.585 45.100 0.095 0.000 1.040 33 G HN 0.303 nan 8.290 nan 0.000 0.530 34 Y N 1.440 121.759 120.300 0.032 0.000 2.329 34 Y HA 0.724 5.267 4.550 -0.011 0.000 0.328 34 Y C -1.000 174.931 175.900 0.052 0.000 0.992 34 Y CA -1.735 56.394 58.100 0.048 0.000 1.151 34 Y CB 2.405 40.908 38.460 0.071 0.000 1.150 34 Y HN 0.567 nan 8.280 nan 0.000 0.450 35 E N 4.543 124.611 120.200 -0.220 0.000 2.224 35 E HA 0.451 4.797 4.350 -0.007 0.000 0.265 35 E C -1.779 174.654 176.600 -0.279 0.000 0.878 35 E CA -0.668 55.578 56.400 -0.256 0.000 0.759 35 E CB 1.132 30.783 29.700 -0.082 0.000 1.164 35 E HN 0.589 nan 8.360 nan 0.000 0.414 36 K N 4.408 124.627 120.400 -0.303 0.000 2.206 36 K HA 0.443 4.759 4.320 -0.007 0.000 0.264 36 K C 0.390 176.935 176.600 -0.091 0.000 0.967 36 K CA -0.360 55.822 56.287 -0.177 0.000 0.844 36 K CB 1.319 33.704 32.500 -0.192 0.000 1.099 36 K HN 0.633 nan 8.250 nan 0.000 0.441 37 I N -1.118 119.425 120.570 -0.045 0.000 4.050 37 I HA 0.380 4.546 4.170 -0.007 0.000 0.327 37 I C 0.439 176.548 176.117 -0.014 0.000 1.473 37 I CA -0.447 60.837 61.300 -0.027 0.000 1.124 37 I CB 0.318 38.309 38.000 -0.016 0.000 1.129 37 I HN 0.744 nan 8.210 nan 0.000 0.428 38 G N 1.185 109.979 108.800 -0.011 0.000 2.760 38 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.246 38 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.246 38 G C 0.200 175.105 174.900 0.009 0.000 1.359 38 G CA -0.145 44.955 45.100 -0.001 0.000 0.861 38 G HN 0.726 nan 8.290 nan 0.000 0.541 39 S N -1.496 114.210 115.700 0.010 0.000 3.521 39 S HA 0.097 4.562 4.470 -0.007 0.000 0.328 39 S C 2.661 177.275 174.600 0.024 0.000 1.165 39 S CA 2.048 60.257 58.200 0.014 0.000 0.941 39 S CB -1.329 61.877 63.200 0.010 0.000 0.951 39 S HN 2.995 nan 8.310 nan 0.000 0.539 40 G N 0.168 108.987 108.800 0.032 0.000 2.203 40 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.263 40 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.263 40 G C -0.136 174.800 174.900 0.061 0.000 1.012 40 G CA 0.783 45.913 45.100 0.051 0.000 0.749 40 G HN 0.768 nan 8.290 nan 0.000 0.512 41 R N -0.192 120.336 120.500 0.048 0.000 2.229 41 R HA 0.524 4.860 4.340 -0.007 0.000 0.332 41 R C 0.086 176.420 176.300 0.058 0.000 0.989 41 R CA -0.203 55.925 56.100 0.047 0.000 0.842 41 R CB 1.721 32.038 30.300 0.027 0.000 1.119 41 R HN 0.431 nan 8.270 nan 0.000 0.456 42 V N -0.371 119.599 119.914 0.092 0.000 2.656 42 V HA 0.626 4.741 4.120 -0.007 0.000 0.307 42 V C -0.222 175.947 176.094 0.125 0.000 1.051 42 V CA -0.750 61.632 62.300 0.137 0.000 0.893 42 V CB 2.082 34.093 31.823 0.313 0.000 0.999 42 V HN 0.573 nan 8.190 nan 0.000 0.426 43 T N 3.193 117.817 114.554 0.116 0.000 2.841 43 T HA 0.676 5.022 4.350 -0.007 0.000 0.283 43 T C -0.665 174.136 174.700 0.168 0.000 1.000 43 T CA -0.475 61.689 62.100 0.106 0.000 0.977 43 T CB 1.960 70.863 68.868 0.059 0.000 0.979 43 T HN 0.681 nan 8.240 nan 0.000 0.446 44 V N 3.981 123.967 119.914 0.120 0.000 2.495 44 V HA 0.606 4.722 4.120 -0.007 0.000 0.298 44 V C -0.810 175.324 176.094 0.066 0.000 1.031 44 V CA -0.708 61.657 62.300 0.107 0.000 0.871 44 V CB 1.438 33.290 31.823 0.048 0.000 0.988 44 V HN 0.753 nan 8.190 nan 0.000 0.432 45 I N 6.178 126.787 120.570 0.064 0.000 2.498 45 I HA 0.663 4.829 4.170 -0.007 0.000 0.290 45 I C -0.484 175.650 176.117 0.028 0.000 1.032 45 I CA -0.817 60.509 61.300 0.044 0.000 1.073 45 I CB 2.089 40.117 38.000 0.047 0.000 1.251 45 I HN 0.472 nan 8.210 nan 0.000 0.426 46 V N 3.105 123.028 119.914 0.015 0.000 3.001 46 V HA 0.757 4.873 4.120 -0.007 0.000 0.314 46 V C -0.746 175.348 176.094 -0.001 0.000 1.099 46 V CA -0.729 61.575 62.300 0.005 0.000 0.989 46 V CB 2.260 34.083 31.823 -0.001 0.000 1.040 46 V HN 0.644 nan 8.190 nan 0.000 0.434 47 R N 1.264 121.762 120.500 -0.004 0.000 2.750 47 R HA 0.943 5.279 4.340 -0.007 0.000 0.281 47 R C 0.054 176.348 176.300 -0.010 0.000 0.972 47 R CA 0.056 56.152 56.100 -0.008 0.000 0.912 47 R CB 1.706 32.002 30.300 -0.007 0.000 1.187 47 R HN 1.653 nan 8.270 nan 0.000 0.464 48 G N 0.999 109.792 108.800 -0.013 0.000 2.356 48 G HA2 0.011 3.966 3.960 -0.007 0.000 0.300 48 G HA3 0.011 3.966 3.960 -0.007 0.000 0.300 48 G C -1.643 173.248 174.900 -0.015 0.000 1.331 48 G CA -0.976 44.116 45.100 -0.013 0.000 0.905 48 G HN 0.362 nan 8.290 nan 0.000 0.587 49 D N -0.308 120.083 120.400 -0.014 0.000 2.506 49 D HA 0.118 4.754 4.640 -0.007 0.000 0.234 49 D C 1.745 178.034 176.300 -0.018 0.000 1.143 49 D CA 0.355 54.346 54.000 -0.015 0.000 0.871 49 D CB 1.850 42.642 40.800 -0.013 0.000 1.190 49 D HN 0.466 nan 8.370 nan 0.000 0.459 50 V N 2.775 122.677 119.914 -0.019 0.000 2.453 50 V HA -0.286 3.830 4.120 -0.007 0.000 0.252 50 V C 2.121 178.202 176.094 -0.022 0.000 1.068 50 V CA 2.874 65.160 62.300 -0.024 0.000 1.070 50 V CB -0.287 31.522 31.823 -0.023 0.000 0.664 50 V HN 0.700 nan 8.190 nan 0.000 0.461 51 S N -1.310 114.380 115.700 -0.017 0.000 2.414 51 S HA -0.096 4.370 4.470 -0.007 0.000 0.227 51 S C 1.811 176.403 174.600 -0.015 0.000 1.022 51 S CA 0.908 59.099 58.200 -0.015 0.000 0.958 51 S CB -0.359 62.834 63.200 -0.012 0.000 0.797 51 S HN 0.692 nan 8.310 nan 0.000 0.493 52 E N 1.484 121.676 120.200 -0.014 0.000 2.072 52 E HA -0.003 4.343 4.350 -0.007 0.000 0.190 52 E C 2.391 178.982 176.600 -0.016 0.000 0.982 52 E CA 1.043 57.435 56.400 -0.014 0.000 0.803 52 E CB -0.837 28.855 29.700 -0.013 0.000 0.755 52 E HN 0.458 nan 8.360 nan 0.000 0.453 53 V N 1.776 121.679 119.914 -0.019 0.000 2.287 53 V HA -0.303 3.813 4.120 -0.007 0.000 0.248 53 V C 2.483 178.563 176.094 -0.024 0.000 1.053 53 V CA 1.967 64.254 62.300 -0.023 0.000 1.027 53 V CB -0.621 31.184 31.823 -0.030 0.000 0.646 53 V HN 0.252 nan 8.190 nan 0.000 0.447 54 Q N -0.233 119.552 119.800 -0.025 0.000 2.077 54 Q HA -0.231 4.105 4.340 -0.007 0.000 0.206 54 Q C 2.405 178.395 176.000 -0.016 0.000 0.989 54 Q CA 2.060 57.850 55.803 -0.022 0.000 0.853 54 Q CB -0.472 28.253 28.738 -0.020 0.000 0.907 54 Q HN 0.692 nan 8.270 nan 0.000 0.418 55 A N 0.123 122.934 122.820 -0.014 0.000 1.902 55 A HA -0.175 4.141 4.320 -0.007 0.000 0.217 55 A C 2.244 179.821 177.584 -0.012 0.000 1.181 55 A CA 1.704 53.734 52.037 -0.012 0.000 0.623 55 A CB -0.485 18.509 19.000 -0.011 0.000 0.818 55 A HN 0.259 nan 8.150 nan 0.000 0.443 56 S N -0.382 115.310 115.700 -0.013 0.000 2.345 56 S HA -0.121 4.345 4.470 -0.007 0.000 0.220 56 S C 1.930 176.523 174.600 -0.012 0.000 1.031 56 S CA 1.416 59.608 58.200 -0.013 0.000 0.996 56 S CB -0.537 62.655 63.200 -0.014 0.000 0.882 56 S HN 0.336 nan 8.310 nan 0.000 0.445 57 V N 1.854 121.761 119.914 -0.012 0.000 2.287 57 V HA -0.215 3.901 4.120 -0.007 0.000 0.248 57 V C 2.553 178.643 176.094 -0.006 0.000 1.053 57 V CA 2.152 64.447 62.300 -0.008 0.000 1.027 57 V CB -1.427 30.391 31.823 -0.008 0.000 0.646 57 V HN 0.501 nan 8.190 nan 0.000 0.447 58 T N 0.382 114.931 114.554 -0.007 0.000 2.665 58 T HA -0.237 4.109 4.350 -0.007 0.000 0.268 58 T C 2.040 176.736 174.700 -0.006 0.000 1.035 58 T CA 1.882 63.979 62.100 -0.005 0.000 1.151 58 T CB -0.470 68.394 68.868 -0.006 0.000 0.862 58 T HN 0.602 nan 8.240 nan 0.000 0.438 59 A N 1.113 123.928 122.820 -0.009 0.000 1.933 59 A HA 0.116 4.432 4.320 -0.007 0.000 0.218 59 A C 2.609 180.186 177.584 -0.013 0.000 1.175 59 A CA 1.878 53.909 52.037 -0.011 0.000 0.628 59 A CB -1.273 17.720 19.000 -0.013 0.000 0.814 59 A HN 0.527 nan 8.150 nan 0.000 0.444 60 G N -0.043 108.749 108.800 -0.013 0.000 2.402 60 G HA2 -0.116 3.840 3.960 -0.007 0.000 0.216 60 G HA3 -0.116 3.840 3.960 -0.007 0.000 0.216 60 G C 1.310 176.202 174.900 -0.013 0.000 1.162 60 G CA 1.123 46.213 45.100 -0.016 0.000 0.777 60 G HN 0.361 nan 8.290 nan 0.000 0.539 61 I N 1.117 121.683 120.570 -0.007 0.000 2.439 61 I HA -0.023 4.143 4.170 -0.007 0.000 0.251 61 I C 2.491 178.605 176.117 -0.005 0.000 1.139 61 I CA 0.646 61.944 61.300 -0.003 0.000 1.438 61 I CB -1.148 36.854 38.000 0.002 0.000 1.085 61 I HN 0.318 nan 8.210 nan 0.000 0.427 62 E N 0.785 120.981 120.200 -0.006 0.000 2.047 62 E HA -0.187 4.159 4.350 -0.007 0.000 0.191 62 E C 1.719 178.313 176.600 -0.009 0.000 0.987 62 E CA 1.090 57.486 56.400 -0.007 0.000 0.799 62 E CB -0.074 29.622 29.700 -0.007 0.000 0.752 62 E HN 0.422 nan 8.360 nan 0.000 0.449 63 N N 0.574 119.267 118.700 -0.013 0.000 2.459 63 N HA -0.041 4.695 4.740 -0.007 0.000 0.181 63 N C 1.576 177.075 175.510 -0.019 0.000 1.046 63 N CA 0.570 53.611 53.050 -0.016 0.000 0.904 63 N CB 0.014 38.489 38.487 -0.020 0.000 0.964 63 N HN 0.176 nan 8.380 nan 0.000 0.444 64 I N 0.541 121.100 120.570 -0.018 0.000 2.614 64 I HA -0.167 3.999 4.170 -0.007 0.000 0.258 64 I C 1.780 177.890 176.117 -0.013 0.000 1.189 64 I CA 0.672 61.961 61.300 -0.019 0.000 1.462 64 I CB -0.029 37.960 38.000 -0.017 0.000 1.092 64 I HN 0.018 nan 8.210 nan 0.000 0.442 65 R N 0.636 121.131 120.500 -0.009 0.000 2.200 65 R HA -0.098 4.238 4.340 -0.007 0.000 0.234 65 R C 1.907 178.203 176.300 -0.007 0.000 1.127 65 R CA 0.923 57.019 56.100 -0.006 0.000 0.989 65 R CB -0.241 30.057 30.300 -0.004 0.000 0.869 65 R HN 0.374 nan 8.270 nan 0.000 0.459 66 R N 0.173 120.667 120.500 -0.010 0.000 2.310 66 R HA 0.113 4.449 4.340 -0.007 0.000 0.202 66 R C -0.129 176.164 176.300 -0.011 0.000 0.933 66 R CA 0.133 56.227 56.100 -0.010 0.000 1.054 66 R CB 0.526 30.819 30.300 -0.012 0.000 0.985 66 R HN -0.027 nan 8.270 nan 0.000 0.489 67 V N 2.886 122.793 119.914 -0.012 0.000 2.432 67 V HA 0.072 4.188 4.120 -0.007 0.000 0.275 67 V C 0.072 176.163 176.094 -0.005 0.000 1.043 67 V CA -0.884 61.409 62.300 -0.012 0.000 0.925 67 V CB 1.202 33.014 31.823 -0.019 0.000 0.985 67 V HN 0.173 nan 8.190 nan 0.000 0.466 68 N N 4.226 122.926 118.700 -0.001 0.000 2.427 68 N HA 0.264 5.000 4.740 -0.007 0.000 0.269 68 N C 1.139 176.653 175.510 0.007 0.000 1.235 68 N CA 1.105 54.157 53.050 0.003 0.000 0.934 68 N CB 1.041 39.531 38.487 0.005 0.000 1.121 68 N HN 1.139 nan 8.380 nan 0.000 0.480 69 G N 1.056 109.860 108.800 0.007 0.000 2.141 69 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.231 69 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.231 69 G C 0.480 175.387 174.900 0.011 0.000 0.984 69 G CA -0.170 44.937 45.100 0.012 0.000 0.660 69 G HN 0.808 nan 8.290 nan 0.000 0.525 70 G N -0.410 108.393 108.800 0.005 0.000 2.432 70 G HA2 0.528 4.484 3.960 -0.007 0.000 0.257 70 G HA3 0.528 4.484 3.960 -0.007 0.000 0.257 70 G C -0.324 174.579 174.900 0.005 0.000 1.238 70 G CA 0.325 45.426 45.100 0.002 0.000 0.838 70 G HN 0.430 nan 8.290 nan 0.000 0.547 71 E N 1.224 121.429 120.200 0.007 0.000 2.291 71 E HA 0.326 4.672 4.350 -0.007 0.000 0.276 71 E C -1.069 175.537 176.600 0.010 0.000 0.896 71 E CA -0.613 55.792 56.400 0.009 0.000 0.774 71 E CB 2.460 32.168 29.700 0.013 0.000 1.227 71 E HN 0.280 nan 8.360 nan 0.000 0.413 72 V N 5.917 125.836 119.914 0.008 0.000 2.498 72 V HA 0.152 4.267 4.120 -0.007 0.000 0.279 72 V C 1.106 177.208 176.094 0.014 0.000 1.048 72 V CA 0.094 62.401 62.300 0.011 0.000 0.967 72 V CB 1.192 33.021 31.823 0.009 0.000 0.988 72 V HN 0.795 nan 8.190 nan 0.000 0.473 73 L N 3.193 124.427 121.223 0.018 0.000 2.362 73 L HA 0.245 4.581 4.340 -0.007 0.000 0.204 73 L C 0.750 177.629 176.870 0.016 0.000 1.060 73 L CA 0.631 55.481 54.840 0.017 0.000 0.827 73 L CB 0.639 42.709 42.059 0.019 0.000 1.027 73 L HN 0.853 nan 8.230 nan 0.000 0.474 74 S N -0.578 115.135 115.700 0.021 0.000 2.547 74 S HA 0.499 4.965 4.470 -0.007 0.000 0.270 74 S C -1.184 173.439 174.600 0.039 0.000 1.150 74 S CA -1.014 57.200 58.200 0.024 0.000 0.850 74 S CB 1.812 65.021 63.200 0.015 0.000 1.118 74 S HN 0.310 nan 8.310 nan 0.000 0.461 75 N N -0.248 118.485 118.700 0.055 0.000 2.262 75 N HA 0.798 5.534 4.740 -0.007 0.000 0.295 75 N C -1.246 174.357 175.510 0.155 0.000 1.161 75 N CA -0.723 52.373 53.050 0.077 0.000 0.767 75 N CB 1.696 40.213 38.487 0.050 0.000 1.499 75 N HN 0.889 nan 8.380 nan 0.000 0.476 76 H N -0.391 118.684 119.070 0.008 0.000 3.068 76 H HA 0.580 5.140 4.556 0.008 0.000 0.342 76 H C -1.869 173.465 175.328 0.009 0.000 1.284 76 H CA -0.609 55.444 56.048 0.009 0.000 1.181 76 H CB 1.210 30.978 29.762 0.010 0.000 1.898 76 H HN 0.662 nan 8.280 nan 0.000 0.540 77 I N 4.461 124.665 120.570 -0.610 0.000 2.608 77 I HA 0.411 4.577 4.170 -0.007 0.000 0.295 77 I C -0.581 175.184 176.117 -0.586 0.000 1.049 77 I CA -0.786 60.258 61.300 -0.425 0.000 1.063 77 I CB 2.087 39.959 38.000 -0.213 0.000 1.248 77 I HN 0.391 nan 8.210 nan 0.000 0.424 78 I N 4.288 124.695 120.570 -0.272 0.000 2.439 78 I HA 0.361 4.527 4.170 -0.007 0.000 0.285 78 I C 0.872 176.947 176.117 -0.070 0.000 1.021 78 I CA -0.337 60.879 61.300 -0.140 0.000 1.091 78 I CB 2.052 40.036 38.000 -0.026 0.000 1.242 78 I HN 0.730 nan 8.210 nan 0.000 0.439 79 A N 6.090 128.880 122.820 -0.051 0.000 1.872 79 A HA 0.085 4.401 4.320 -0.007 0.000 0.214 79 A C 1.309 178.883 177.584 -0.016 0.000 1.187 79 A CA 1.139 53.156 52.037 -0.033 0.000 0.614 79 A CB 0.024 19.010 19.000 -0.025 0.000 0.826 79 A HN 0.722 nan 8.150 nan 0.000 0.442 80 R N 0.312 120.811 120.500 -0.001 0.000 2.629 80 R HA 0.267 4.603 4.340 -0.007 0.000 0.277 80 R C -2.843 173.469 176.300 0.021 0.000 1.637 80 R CA -1.505 54.597 56.100 0.004 0.000 1.663 80 R CB 0.915 31.218 30.300 0.004 0.000 1.228 80 R HN 0.331 nan 8.270 nan 0.000 0.632 81 P HA -0.070 nan 4.420 nan 0.000 0.268 81 P C -0.473 176.868 177.300 0.067 0.000 1.204 81 P CA 0.048 63.180 63.100 0.053 0.000 0.768 81 P CB 0.637 32.358 31.700 0.036 0.000 0.842 82 H N 2.388 121.472 119.070 0.022 0.000 2.871 82 H HA -0.002 4.549 4.556 -0.008 0.000 0.355 82 H C 1.198 176.541 175.328 0.026 0.000 1.092 82 H CA 0.621 56.685 56.048 0.027 0.000 1.420 82 H CB 0.856 30.640 29.762 0.037 0.000 1.400 82 H HN 0.520 nan 8.280 nan 0.000 0.604 83 E N 2.429 122.436 120.200 -0.321 0.000 2.086 83 E HA -0.237 4.109 4.350 -0.007 0.000 0.200 83 E C 0.572 177.221 176.600 0.083 0.000 1.012 83 E CA 1.466 57.796 56.400 -0.117 0.000 0.812 83 E CB 0.139 29.732 29.700 -0.178 0.000 0.743 83 E HN 0.554 nan 8.360 nan 0.000 0.453 84 N N 0.421 119.325 118.700 0.339 0.000 2.322 84 N HA 0.011 4.747 4.740 -0.007 0.000 0.216 84 N C 0.845 176.538 175.510 0.306 0.000 1.144 84 N CA 0.059 53.325 53.050 0.359 0.000 0.830 84 N CB 0.427 39.171 38.487 0.428 0.000 1.034 84 N HN 0.066 nan 8.380 nan 0.000 0.484 85 L N 0.570 121.918 121.223 0.207 0.000 2.395 85 L HA 0.063 4.399 4.340 -0.007 0.000 0.218 85 L C 1.370 178.279 176.870 0.065 0.000 1.130 85 L CA 1.205 56.127 54.840 0.135 0.000 0.826 85 L CB 0.010 42.136 42.059 0.113 0.000 0.941 85 L HN -0.085 nan 8.230 nan 0.000 0.451 86 E N -1.456 118.726 120.200 -0.030 0.000 2.401 86 E HA -0.180 4.166 4.350 -0.007 0.000 0.199 86 E C 1.035 177.507 176.600 -0.213 0.000 1.023 86 E CA 0.811 57.119 56.400 -0.153 0.000 0.859 86 E CB -0.216 29.335 29.700 -0.248 0.000 0.780 86 E HN 0.561 nan 8.360 nan 0.000 0.523 87 Y N -1.241 119.076 120.300 0.029 0.000 2.529 87 Y HA 0.016 4.561 4.550 -0.009 0.000 0.290 87 Y C 1.659 177.567 175.900 0.014 0.000 1.177 87 Y CA 0.243 58.355 58.100 0.019 0.000 1.305 87 Y CB 0.331 38.802 38.460 0.018 0.000 1.047 87 Y HN 0.052 nan 8.280 nan 0.000 0.522 88 V N -4.231 115.755 119.914 0.120 0.000 3.548 88 V HA 0.287 4.403 4.120 -0.007 0.000 0.279 88 V C 0.345 176.463 176.094 0.040 0.000 1.446 88 V CA -0.251 62.093 62.300 0.074 0.000 1.023 88 V CB -0.269 31.594 31.823 0.066 0.000 0.820 88 V HN -0.012 nan 8.190 nan 0.000 0.438 89 L N 2.463 123.701 121.223 0.024 0.000 2.418 89 L HA 0.536 4.872 4.340 -0.007 0.000 0.265 89 L C -1.657 175.215 176.870 0.003 0.000 1.143 89 L CA -1.529 53.318 54.840 0.011 0.000 0.809 89 L CB 0.722 42.782 42.059 0.002 0.000 1.124 89 L HN 0.189 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 0.010 0.000 0.726