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_F DATA FIRST_RESID 3 DATA SEQUENCE IAVGMIETLG FPAVVEAADS MVKAARVTLV GYEKIGSGRV TVIVRGDVSE DATA SEQUENCE VQASVTAGIE NIRRVNGGEV LSNHIIARPH ENLEYVLPIL 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 0.000 176.111 176.117 -0.011 0.000 1.063 3 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 3 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 4 A N 4.140 126.952 122.820 -0.014 0.000 2.366 4 A HA 0.666 4.987 4.320 0.001 0.000 0.249 4 A C -0.282 177.292 177.584 -0.018 0.000 1.084 4 A CA -0.355 51.669 52.037 -0.021 0.000 0.794 4 A CB 1.304 20.286 19.000 -0.029 0.000 1.034 4 A HN 1.098 nan 8.150 nan 0.000 0.491 5 V N 1.325 121.226 119.914 -0.023 0.000 2.540 5 V HA 0.782 4.902 4.120 0.001 0.000 0.302 5 V C 0.260 176.338 176.094 -0.027 0.000 1.035 5 V CA 0.439 62.731 62.300 -0.014 0.000 0.873 5 V CB 1.429 33.252 31.823 0.000 0.000 0.992 5 V HN 1.363 nan 8.190 nan 0.000 0.428 6 G N 7.158 115.949 108.800 -0.015 0.000 2.482 6 G HA2 0.774 4.734 3.960 0.001 0.000 0.317 6 G HA3 0.774 4.734 3.960 0.001 0.000 0.317 6 G C -0.928 173.980 174.900 0.012 0.000 1.241 6 G CA -0.828 44.262 45.100 -0.015 0.000 0.967 6 G HN 1.164 nan 8.290 nan 0.000 0.482 7 M N 0.934 120.550 119.600 0.026 0.000 2.421 7 M HA 0.624 5.104 4.480 0.001 0.000 0.287 7 M C -1.978 174.351 176.300 0.049 0.000 1.183 7 M CA -0.838 54.489 55.300 0.045 0.000 0.916 7 M CB 2.376 35.012 32.600 0.060 0.000 1.701 7 M HN 0.276 nan 8.290 nan 0.000 0.470 8 I N 1.558 122.155 120.570 0.043 0.000 2.436 8 I HA 0.408 4.578 4.170 0.001 0.000 0.289 8 I C -0.680 175.464 176.117 0.045 0.000 1.010 8 I CA -0.330 60.992 61.300 0.037 0.000 1.098 8 I CB 2.264 40.275 38.000 0.017 0.000 1.266 8 I HN 0.817 nan 8.210 nan 0.000 0.434 9 E N 4.666 124.893 120.200 0.045 0.000 2.166 9 E HA 0.498 4.849 4.350 0.001 0.000 0.275 9 E C -1.200 175.425 176.600 0.040 0.000 0.941 9 E CA -0.363 56.068 56.400 0.052 0.000 0.784 9 E CB 1.527 31.257 29.700 0.049 0.000 1.115 9 E HN 0.501 nan 8.360 nan 0.000 0.399 10 T N 3.889 118.472 114.554 0.048 0.000 2.912 10 T HA 0.297 4.647 4.350 0.001 0.000 0.288 10 T C -0.445 174.284 174.700 0.049 0.000 1.030 10 T CA -0.658 61.463 62.100 0.035 0.000 1.020 10 T CB 0.889 69.765 68.868 0.013 0.000 1.056 10 T HN 0.439 nan 8.240 nan 0.000 0.480 11 L N 3.258 124.504 121.223 0.037 0.000 2.312 11 L HA 0.557 4.898 4.340 0.001 0.000 0.287 11 L C 0.489 177.387 176.870 0.047 0.000 1.091 11 L CA 0.389 55.255 54.840 0.043 0.000 0.846 11 L CB -0.563 41.514 42.059 0.031 0.000 1.219 11 L HN 1.022 nan 8.230 nan 0.000 0.439 12 G N 2.774 111.619 108.800 0.075 0.000 2.525 12 G HA2 -0.226 3.735 3.960 0.001 0.000 0.685 12 G HA3 -0.226 3.735 3.960 0.001 0.000 0.685 12 G C -0.711 174.264 174.900 0.126 0.000 1.285 12 G CA -0.298 44.856 45.100 0.091 0.000 0.849 12 G HN 0.487 nan 8.290 nan 0.000 0.653 13 F N 2.635 122.575 119.950 -0.016 0.000 2.179 13 F HA 0.247 4.770 4.527 -0.006 0.000 0.292 13 F C 0.130 175.885 175.800 -0.076 0.000 1.089 13 F CA 1.583 59.551 58.000 -0.054 0.000 1.295 13 F CB -0.497 38.475 39.000 -0.047 0.000 1.041 13 F HN 0.350 nan 8.300 nan 0.000 0.487 14 P HA -0.192 nan 4.420 nan 0.000 0.217 14 P C 1.460 178.617 177.300 -0.238 0.000 1.148 14 P CA 2.305 65.271 63.100 -0.223 0.000 0.828 14 P CB -0.358 31.305 31.700 -0.062 0.000 0.783 15 A N -0.845 121.880 122.820 -0.158 0.000 1.969 15 A HA -0.126 4.194 4.320 0.001 0.000 0.218 15 A C 2.381 179.864 177.584 -0.169 0.000 1.169 15 A CA 1.447 53.410 52.037 -0.125 0.000 0.635 15 A CB -1.566 17.398 19.000 -0.061 0.000 0.810 15 A HN 0.135 nan 8.150 nan 0.000 0.445 16 V N -0.401 119.366 119.914 -0.245 0.000 2.667 16 V HA -0.139 3.982 4.120 0.001 0.000 0.252 16 V C 2.395 178.292 176.094 -0.328 0.000 1.065 16 V CA 1.837 63.989 62.300 -0.248 0.000 1.083 16 V CB -0.056 31.635 31.823 -0.220 0.000 0.692 16 V HN 0.352 nan 8.190 nan 0.000 0.468 17 V N -0.046 119.582 119.914 -0.476 0.000 2.453 17 V HA -0.134 3.986 4.120 0.001 0.000 0.247 17 V C 2.475 178.433 176.094 -0.226 0.000 1.048 17 V CA 1.950 64.005 62.300 -0.408 0.000 1.049 17 V CB -0.460 31.054 31.823 -0.515 0.000 0.672 17 V HN 0.632 nan 8.190 nan 0.000 0.457 18 E N 1.339 121.424 120.200 -0.191 0.000 2.047 18 E HA -0.151 4.199 4.350 0.001 0.000 0.191 18 E C 2.141 178.685 176.600 -0.093 0.000 0.987 18 E CA 1.784 58.112 56.400 -0.119 0.000 0.799 18 E CB -0.589 29.051 29.700 -0.100 0.000 0.752 18 E HN 0.437 nan 8.360 nan 0.000 0.449 19 A N 1.288 124.051 122.820 -0.096 0.000 1.873 19 A HA -0.168 4.153 4.320 0.001 0.000 0.218 19 A C 2.540 180.087 177.584 -0.061 0.000 1.193 19 A CA 2.921 54.918 52.037 -0.066 0.000 0.629 19 A CB -1.415 17.551 19.000 -0.057 0.000 0.826 19 A HN 0.434 nan 8.150 nan 0.000 0.447 20 A N -0.345 122.425 122.820 -0.083 0.000 1.873 20 A HA -0.274 4.046 4.320 0.001 0.000 0.218 20 A C 1.871 179.423 177.584 -0.053 0.000 1.193 20 A CA 2.478 54.477 52.037 -0.065 0.000 0.629 20 A CB -0.948 17.998 19.000 -0.090 0.000 0.826 20 A HN 0.603 nan 8.150 nan 0.000 0.447 21 D N -0.870 119.490 120.400 -0.068 0.000 2.084 21 D HA -0.102 4.538 4.640 0.001 0.000 0.194 21 D C 2.182 178.460 176.300 -0.038 0.000 0.990 21 D CA 1.714 55.683 54.000 -0.051 0.000 0.826 21 D CB -0.068 40.696 40.800 -0.059 0.000 0.971 21 D HN 0.336 nan 8.370 nan 0.000 0.453 22 S N -0.683 114.993 115.700 -0.040 0.000 2.383 22 S HA -0.192 4.279 4.470 0.001 0.000 0.229 22 S C 2.001 176.587 174.600 -0.023 0.000 1.030 22 S CA 1.068 59.249 58.200 -0.030 0.000 1.002 22 S CB -0.260 62.922 63.200 -0.031 0.000 0.829 22 S HN 0.330 nan 8.310 nan 0.000 0.467 23 M N 0.054 119.640 119.600 -0.024 0.000 2.099 23 M HA -0.042 4.438 4.480 0.001 0.000 0.262 23 M C 2.238 178.530 176.300 -0.013 0.000 1.067 23 M CA 1.183 56.473 55.300 -0.016 0.000 1.124 23 M CB -0.392 32.200 32.600 -0.014 0.000 1.353 23 M HN 0.207 nan 8.290 nan 0.000 0.410 24 V N 0.079 119.985 119.914 -0.014 0.000 3.041 24 V HA -0.143 3.977 4.120 0.001 0.000 0.260 24 V C 1.847 177.935 176.094 -0.010 0.000 1.105 24 V CA 1.544 63.838 62.300 -0.009 0.000 1.125 24 V CB -0.397 31.422 31.823 -0.008 0.000 0.730 24 V HN 0.397 nan 8.190 nan 0.000 0.479 25 K N -0.067 120.325 120.400 -0.013 0.000 2.186 25 K HA 0.152 4.472 4.320 0.001 0.000 0.202 25 K C 2.090 178.684 176.600 -0.011 0.000 1.052 25 K CA 1.051 57.331 56.287 -0.012 0.000 0.965 25 K CB -0.143 32.348 32.500 -0.015 0.000 0.746 25 K HN 0.482 nan 8.250 nan 0.000 0.457 26 A N 0.998 123.811 122.820 -0.011 0.000 2.067 26 A HA 0.250 4.571 4.320 0.001 0.000 0.217 26 A C 0.769 178.347 177.584 -0.009 0.000 1.156 26 A CA 1.060 53.091 52.037 -0.010 0.000 0.683 26 A CB 0.049 19.042 19.000 -0.012 0.000 0.808 26 A HN 0.271 nan 8.150 nan 0.000 0.455 27 A N -1.592 121.223 122.820 -0.008 0.000 2.564 27 A HA 0.637 4.957 4.320 0.001 0.000 0.291 27 A C -0.604 176.976 177.584 -0.006 0.000 1.102 27 A CA -0.798 51.234 52.037 -0.007 0.000 0.660 27 A CB 0.384 19.379 19.000 -0.008 0.000 1.283 27 A HN 0.138 nan 8.150 nan 0.000 0.430 28 R N 0.560 121.057 120.500 -0.005 0.000 2.878 28 R HA 0.360 4.700 4.340 0.001 0.000 0.239 28 R C -0.421 175.877 176.300 -0.003 0.000 1.515 28 R CA 0.274 56.372 56.100 -0.004 0.000 1.210 28 R CB -0.538 29.759 30.300 -0.003 0.000 1.209 28 R HN 0.748 nan 8.270 nan 0.000 0.610 29 V N -1.569 118.344 119.914 -0.002 0.000 2.925 29 V HA 0.499 4.619 4.120 0.001 0.000 0.311 29 V C -0.070 176.026 176.094 0.003 0.000 1.104 29 V CA -0.914 61.386 62.300 -0.001 0.000 0.954 29 V CB 2.315 34.137 31.823 -0.002 0.000 1.022 29 V HN 0.207 nan 8.190 nan 0.000 0.427 30 T N 5.184 119.742 114.554 0.006 0.000 2.743 30 T HA 0.520 4.870 4.350 0.001 0.000 0.293 30 T C -0.311 174.398 174.700 0.015 0.000 0.945 30 T CA -0.023 62.084 62.100 0.010 0.000 1.030 30 T CB 0.969 69.844 68.868 0.012 0.000 0.912 30 T HN 0.885 nan 8.240 nan 0.000 0.483 31 L N 6.239 127.473 121.223 0.018 0.000 2.325 31 L HA 0.377 4.717 4.340 0.001 0.000 0.284 31 L C 0.531 177.423 176.870 0.037 0.000 1.089 31 L CA -0.015 54.840 54.840 0.026 0.000 0.836 31 L CB 0.369 42.441 42.059 0.022 0.000 1.184 31 L HN 0.523 nan 8.230 nan 0.000 0.444 32 V N 3.814 123.753 119.914 0.042 0.000 2.894 32 V HA 0.828 4.949 4.120 0.001 0.000 0.373 32 V C 0.670 176.801 176.094 0.061 0.000 1.286 32 V CA 0.208 62.534 62.300 0.045 0.000 1.331 32 V CB -1.006 30.837 31.823 0.034 0.000 1.415 32 V HN 1.251 nan 8.190 nan 0.000 0.585 33 G N 1.029 109.882 108.800 0.090 0.000 2.728 33 G HA2 -0.100 3.860 3.960 0.001 0.000 0.294 33 G HA3 -0.100 3.860 3.960 0.001 0.000 0.294 33 G C -0.858 174.166 174.900 0.207 0.000 1.342 33 G CA -0.027 45.157 45.100 0.141 0.000 0.866 33 G HN 2.103 nan 8.290 nan 0.000 0.534 34 Y N -0.921 119.412 120.300 0.054 0.000 2.553 34 Y HA 0.852 5.407 4.550 0.008 0.000 0.347 34 Y C -0.558 175.379 175.900 0.061 0.000 1.019 34 Y CA -0.974 57.163 58.100 0.063 0.000 1.032 34 Y CB 2.294 40.809 38.460 0.093 0.000 1.284 34 Y HN 0.853 nan 8.280 nan 0.000 0.466 35 E N 2.325 122.463 120.200 -0.103 0.000 2.210 35 E HA 0.431 4.782 4.350 0.001 0.000 0.266 35 E C -1.854 174.680 176.600 -0.110 0.000 0.883 35 E CA -0.811 55.482 56.400 -0.177 0.000 0.761 35 E CB 1.475 31.147 29.700 -0.047 0.000 1.156 35 E HN 0.643 nan 8.360 nan 0.000 0.412 36 K N 4.270 124.567 120.400 -0.171 0.000 2.206 36 K HA 0.445 4.765 4.320 0.001 0.000 0.264 36 K C 0.294 176.879 176.600 -0.025 0.000 0.967 36 K CA -0.317 55.946 56.287 -0.039 0.000 0.844 36 K CB 1.331 33.797 32.500 -0.055 0.000 1.099 36 K HN 0.639 nan 8.250 nan 0.000 0.441 37 I N -1.521 119.055 120.570 0.011 0.000 4.102 37 I HA 0.401 4.571 4.170 0.001 0.000 0.325 37 I C 0.328 176.451 176.117 0.009 0.000 1.471 37 I CA -0.478 60.824 61.300 0.004 0.000 1.133 37 I CB 0.710 38.715 38.000 0.008 0.000 1.184 37 I HN 0.716 nan 8.210 nan 0.000 0.451 38 G N 0.848 109.658 108.800 0.016 0.000 2.746 38 G HA2 -0.139 3.821 3.960 0.001 0.000 0.685 38 G HA3 -0.139 3.821 3.960 0.001 0.000 0.685 38 G C 0.186 175.100 174.900 0.023 0.000 1.350 38 G CA -0.406 44.703 45.100 0.015 0.000 0.837 38 G HN 0.658 nan 8.290 nan 0.000 0.564 39 S N -1.443 114.269 115.700 0.020 0.000 3.561 39 S HA 0.089 4.560 4.470 0.001 0.000 0.318 39 S C 2.679 177.298 174.600 0.031 0.000 1.181 39 S CA 2.190 60.403 58.200 0.022 0.000 0.916 39 S CB -1.359 61.852 63.200 0.018 0.000 0.966 39 S HN 2.941 nan 8.310 nan 0.000 0.550 40 G N 0.367 109.191 108.800 0.040 0.000 2.198 40 G HA2 -0.327 3.634 3.960 0.001 0.000 0.260 40 G HA3 -0.327 3.634 3.960 0.001 0.000 0.260 40 G C -0.190 174.754 174.900 0.073 0.000 1.025 40 G CA 0.550 45.685 45.100 0.058 0.000 0.769 40 G HN 0.723 nan 8.290 nan 0.000 0.507 41 R N -0.308 120.234 120.500 0.070 0.000 2.229 41 R HA 0.572 4.913 4.340 0.001 0.000 0.332 41 R C 0.100 176.466 176.300 0.110 0.000 0.989 41 R CA -0.264 55.881 56.100 0.075 0.000 0.842 41 R CB 1.895 32.225 30.300 0.050 0.000 1.119 41 R HN 0.492 nan 8.270 nan 0.000 0.456 42 V N -0.699 119.303 119.914 0.147 0.000 2.789 42 V HA 0.673 4.793 4.120 0.001 0.000 0.311 42 V C -0.377 175.840 176.094 0.205 0.000 1.073 42 V CA -0.730 61.715 62.300 0.241 0.000 0.921 42 V CB 2.279 34.328 31.823 0.377 0.000 1.009 42 V HN 0.606 nan 8.190 nan 0.000 0.426 43 T N 2.792 117.492 114.554 0.244 0.000 2.879 43 T HA 0.627 4.977 4.350 0.001 0.000 0.290 43 T C -0.483 174.344 174.700 0.212 0.000 0.993 43 T CA -0.387 61.814 62.100 0.168 0.000 0.975 43 T CB 1.721 70.650 68.868 0.102 0.000 0.981 43 T HN 0.702 nan 8.240 nan 0.000 0.439 44 V N 4.565 124.564 119.914 0.143 0.000 2.539 44 V HA 0.607 4.728 4.120 0.001 0.000 0.292 44 V C -0.228 175.915 176.094 0.083 0.000 1.045 44 V CA -0.641 61.734 62.300 0.125 0.000 0.945 44 V CB 1.377 33.232 31.823 0.054 0.000 0.993 44 V HN 0.755 nan 8.190 nan 0.000 0.464 45 I N 4.348 124.966 120.570 0.079 0.000 2.533 45 I HA 0.665 4.836 4.170 0.001 0.000 0.290 45 I C -0.550 175.591 176.117 0.040 0.000 1.056 45 I CA -0.717 60.615 61.300 0.054 0.000 1.057 45 I CB 2.185 40.216 38.000 0.053 0.000 1.240 45 I HN 0.524 nan 8.210 nan 0.000 0.423 46 V N 2.734 122.663 119.914 0.025 0.000 3.102 46 V HA 0.787 4.907 4.120 0.001 0.000 0.312 46 V C -1.025 175.074 176.094 0.010 0.000 1.135 46 V CA -0.742 61.569 62.300 0.017 0.000 1.022 46 V CB 2.381 34.210 31.823 0.010 0.000 1.056 46 V HN 0.668 nan 8.190 nan 0.000 0.436 47 R N 1.080 121.584 120.500 0.008 0.000 2.621 47 R HA 0.927 5.267 4.340 0.001 0.000 0.284 47 R C -0.019 176.282 176.300 0.000 0.000 0.998 47 R CA 0.062 56.164 56.100 0.003 0.000 0.895 47 R CB 1.521 31.825 30.300 0.007 0.000 1.195 47 R HN 1.622 nan 8.270 nan 0.000 0.450 48 G N 0.896 109.694 108.800 -0.004 0.000 2.321 48 G HA2 0.117 4.077 3.960 0.001 0.000 0.296 48 G HA3 0.117 4.077 3.960 0.001 0.000 0.296 48 G C -1.569 173.325 174.900 -0.009 0.000 1.287 48 G CA -0.879 44.218 45.100 -0.005 0.000 0.846 48 G HN 0.350 nan 8.290 nan 0.000 0.508 49 D N -0.620 119.775 120.400 -0.008 0.000 2.478 49 D HA 0.189 4.829 4.640 0.001 0.000 0.234 49 D C 1.667 177.959 176.300 -0.014 0.000 1.154 49 D CA 0.514 54.508 54.000 -0.010 0.000 0.874 49 D CB 1.831 42.626 40.800 -0.009 0.000 1.198 49 D HN 0.410 nan 8.370 nan 0.000 0.455 50 V N 2.549 122.453 119.914 -0.017 0.000 2.332 50 V HA -0.273 3.847 4.120 0.001 0.000 0.248 50 V C 1.929 178.010 176.094 -0.021 0.000 1.055 50 V CA 2.775 65.061 62.300 -0.023 0.000 1.038 50 V CB -0.405 31.404 31.823 -0.024 0.000 0.651 50 V HN 0.725 nan 8.190 nan 0.000 0.450 51 S N -1.199 114.491 115.700 -0.016 0.000 2.428 51 S HA -0.094 4.376 4.470 0.001 0.000 0.230 51 S C 1.773 176.365 174.600 -0.013 0.000 1.014 51 S CA 0.954 59.145 58.200 -0.014 0.000 0.957 51 S CB -0.351 62.842 63.200 -0.011 0.000 0.784 51 S HN 0.701 nan 8.310 nan 0.000 0.499 52 E N 1.491 121.684 120.200 -0.012 0.000 2.072 52 E HA 0.021 4.372 4.350 0.001 0.000 0.190 52 E C 2.360 178.952 176.600 -0.013 0.000 0.982 52 E CA 0.888 57.282 56.400 -0.011 0.000 0.803 52 E CB -0.709 28.985 29.700 -0.009 0.000 0.755 52 E HN 0.439 nan 8.360 nan 0.000 0.453 53 V N 1.585 121.489 119.914 -0.016 0.000 2.407 53 V HA -0.284 3.837 4.120 0.001 0.000 0.248 53 V C 2.446 178.527 176.094 -0.022 0.000 1.055 53 V CA 1.811 64.100 62.300 -0.019 0.000 1.049 53 V CB -0.496 31.312 31.823 -0.024 0.000 0.662 53 V HN 0.220 nan 8.190 nan 0.000 0.455 54 Q N -0.328 119.458 119.800 -0.023 0.000 2.020 54 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 54 Q C 2.436 178.426 176.000 -0.016 0.000 0.982 54 Q CA 1.998 57.787 55.803 -0.022 0.000 0.838 54 Q CB -0.524 28.201 28.738 -0.021 0.000 0.899 54 Q HN 0.663 nan 8.270 nan 0.000 0.423 55 A N 0.116 122.928 122.820 -0.013 0.000 1.892 55 A HA -0.277 4.044 4.320 0.001 0.000 0.218 55 A C 2.257 179.834 177.584 -0.011 0.000 1.188 55 A CA 2.130 54.160 52.037 -0.011 0.000 0.631 55 A CB -0.870 18.124 19.000 -0.010 0.000 0.822 55 A HN 0.318 nan 8.150 nan 0.000 0.447 56 S N -0.793 114.900 115.700 -0.012 0.000 2.356 56 S HA -0.117 4.354 4.470 0.001 0.000 0.223 56 S C 1.914 176.507 174.600 -0.011 0.000 1.032 56 S CA 1.445 59.639 58.200 -0.011 0.000 1.005 56 S CB -0.444 62.750 63.200 -0.010 0.000 0.867 56 S HN 0.358 nan 8.310 nan 0.000 0.449 57 V N 1.551 121.458 119.914 -0.011 0.000 2.358 57 V HA -0.153 3.968 4.120 0.001 0.000 0.246 57 V C 2.505 178.595 176.094 -0.007 0.000 1.047 57 V CA 1.976 64.272 62.300 -0.008 0.000 1.035 57 V CB -1.324 30.493 31.823 -0.009 0.000 0.658 57 V HN 0.488 nan 8.190 nan 0.000 0.452 58 T N 0.646 115.195 114.554 -0.008 0.000 2.684 58 T HA -0.217 4.134 4.350 0.001 0.000 0.267 58 T C 2.075 176.770 174.700 -0.008 0.000 1.036 58 T CA 1.854 63.950 62.100 -0.007 0.000 1.148 58 T CB -0.472 68.391 68.868 -0.007 0.000 0.863 58 T HN 0.574 nan 8.240 nan 0.000 0.436 59 A N 1.286 124.100 122.820 -0.010 0.000 1.902 59 A HA 0.112 4.433 4.320 0.001 0.000 0.217 59 A C 2.630 180.205 177.584 -0.015 0.000 1.181 59 A CA 1.908 53.937 52.037 -0.012 0.000 0.623 59 A CB -1.370 17.622 19.000 -0.013 0.000 0.818 59 A HN 0.520 nan 8.150 nan 0.000 0.443 60 G N 0.068 108.859 108.800 -0.015 0.000 2.421 60 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 60 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 60 G C 1.538 176.428 174.900 -0.017 0.000 1.171 60 G CA 1.155 46.244 45.100 -0.019 0.000 0.775 60 G HN 0.477 nan 8.290 nan 0.000 0.543 61 I N 0.387 120.951 120.570 -0.010 0.000 2.179 61 I HA -0.143 4.028 4.170 0.001 0.000 0.242 61 I C 2.774 178.886 176.117 -0.010 0.000 1.088 61 I CA 1.245 62.541 61.300 -0.007 0.000 1.357 61 I CB -0.328 37.671 38.000 -0.001 0.000 1.051 61 I HN 0.242 nan 8.210 nan 0.000 0.409 62 E N 0.885 121.079 120.200 -0.010 0.000 2.070 62 E HA -0.247 4.104 4.350 0.001 0.000 0.197 62 E C 1.653 178.244 176.600 -0.014 0.000 1.004 62 E CA 1.483 57.876 56.400 -0.010 0.000 0.805 62 E CB -0.150 29.544 29.700 -0.010 0.000 0.744 62 E HN 0.454 nan 8.360 nan 0.000 0.451 63 N N 0.708 119.397 118.700 -0.018 0.000 2.515 63 N HA -0.076 4.664 4.740 0.001 0.000 0.185 63 N C 1.668 177.162 175.510 -0.027 0.000 1.109 63 N CA 0.422 53.459 53.050 -0.023 0.000 0.903 63 N CB -0.080 38.391 38.487 -0.026 0.000 0.969 63 N HN 0.300 nan 8.380 nan 0.000 0.450 64 I N -0.927 119.627 120.570 -0.026 0.000 3.001 64 I HA 0.003 4.174 4.170 0.001 0.000 0.268 64 I C 1.626 177.731 176.117 -0.021 0.000 1.267 64 I CA 0.713 61.996 61.300 -0.028 0.000 1.472 64 I CB -0.229 37.754 38.000 -0.027 0.000 1.089 64 I HN -0.157 nan 8.210 nan 0.000 0.468 65 R N 0.929 121.419 120.500 -0.016 0.000 2.120 65 R HA -0.051 4.290 4.340 0.001 0.000 0.234 65 R C 2.274 178.565 176.300 -0.014 0.000 1.123 65 R CA 1.376 57.469 56.100 -0.013 0.000 0.975 65 R CB -0.426 29.868 30.300 -0.010 0.000 0.866 65 R HN 0.434 nan 8.270 nan 0.000 0.446 66 R N 0.289 120.778 120.500 -0.018 0.000 2.115 66 R HA -0.012 4.328 4.340 0.001 0.000 0.230 66 R C 0.398 176.686 176.300 -0.021 0.000 1.111 66 R CA 0.593 56.681 56.100 -0.019 0.000 0.976 66 R CB 0.011 30.297 30.300 -0.023 0.000 0.870 66 R HN -0.021 nan 8.270 nan 0.000 0.445 67 V N 3.263 123.162 119.914 -0.025 0.000 2.470 67 V HA 0.006 4.126 4.120 0.001 0.000 0.276 67 V C -0.095 175.988 176.094 -0.018 0.000 1.040 67 V CA -0.588 61.696 62.300 -0.027 0.000 1.008 67 V CB 0.842 32.642 31.823 -0.038 0.000 0.990 67 V HN 0.231 nan 8.190 nan 0.000 0.477 68 N N 4.298 122.990 118.700 -0.014 0.000 2.438 68 N HA 0.237 4.978 4.740 0.001 0.000 0.267 68 N C 1.234 176.741 175.510 -0.005 0.000 1.222 68 N CA 1.085 54.130 53.050 -0.008 0.000 0.930 68 N CB 0.995 39.478 38.487 -0.006 0.000 1.083 68 N HN 1.114 nan 8.380 nan 0.000 0.476 69 G N 0.871 109.670 108.800 -0.002 0.000 2.159 69 G HA2 -0.206 3.754 3.960 0.001 0.000 0.256 69 G HA3 -0.206 3.754 3.960 0.001 0.000 0.256 69 G C 0.493 175.394 174.900 0.001 0.000 0.977 69 G CA 0.031 45.132 45.100 0.002 0.000 0.652 69 G HN 0.851 nan 8.290 nan 0.000 0.531 70 G N -0.381 108.415 108.800 -0.005 0.000 2.415 70 G HA2 0.579 4.539 3.960 0.001 0.000 0.269 70 G HA3 0.579 4.539 3.960 0.001 0.000 0.269 70 G C -0.345 174.552 174.900 -0.004 0.000 1.209 70 G CA -0.146 44.949 45.100 -0.008 0.000 0.835 70 G HN 0.405 nan 8.290 nan 0.000 0.534 71 E N 0.528 120.728 120.200 -0.000 0.000 2.308 71 E HA 0.296 4.646 4.350 0.001 0.000 0.275 71 E C -1.159 175.444 176.600 0.005 0.000 0.890 71 E CA -0.742 55.660 56.400 0.003 0.000 0.754 71 E CB 2.930 32.635 29.700 0.008 0.000 1.207 71 E HN 0.245 nan 8.360 nan 0.000 0.426 72 V N 4.708 124.625 119.914 0.005 0.000 2.432 72 V HA 0.114 4.234 4.120 0.001 0.000 0.271 72 V C 1.045 177.147 176.094 0.013 0.000 1.046 72 V CA 0.178 62.483 62.300 0.009 0.000 0.945 72 V CB 0.848 32.675 31.823 0.007 0.000 0.992 72 V HN 0.717 nan 8.190 nan 0.000 0.471 73 L N 3.564 124.798 121.223 0.018 0.000 2.200 73 L HA 0.193 4.533 4.340 0.001 0.000 0.200 73 L C 0.986 177.866 176.870 0.017 0.000 1.072 73 L CA 0.748 55.599 54.840 0.018 0.000 0.787 73 L CB 0.208 42.280 42.059 0.022 0.000 0.957 73 L HN 0.812 nan 8.230 nan 0.000 0.459 74 S N -0.385 115.328 115.700 0.023 0.000 2.625 74 S HA 0.627 5.098 4.470 0.001 0.000 0.271 74 S C -1.200 173.424 174.600 0.039 0.000 1.161 74 S CA -0.888 57.328 58.200 0.025 0.000 0.820 74 S CB 2.296 65.505 63.200 0.016 0.000 1.137 74 S HN 0.348 nan 8.310 nan 0.000 0.470 75 N N -0.687 118.047 118.700 0.056 0.000 2.598 75 N HA 0.706 5.446 4.740 0.001 0.000 0.263 75 N C -1.475 174.127 175.510 0.153 0.000 1.254 75 N CA -0.634 52.463 53.050 0.079 0.000 0.863 75 N CB 1.359 39.877 38.487 0.052 0.000 1.586 75 N HN 0.925 nan 8.380 nan 0.000 0.491 76 H N -0.498 118.576 119.070 0.007 0.000 3.037 76 H HA 0.675 5.231 4.556 -0.001 0.000 0.336 76 H C -1.783 173.548 175.328 0.005 0.000 1.323 76 H CA -0.596 55.455 56.048 0.005 0.000 1.159 76 H CB 1.306 31.071 29.762 0.005 0.000 1.882 76 H HN 0.674 nan 8.280 nan 0.000 0.535 77 I N 4.041 124.239 120.570 -0.619 0.000 2.582 77 I HA 0.388 4.559 4.170 0.001 0.000 0.292 77 I C -0.652 175.153 176.117 -0.520 0.000 1.066 77 I CA -0.707 60.351 61.300 -0.403 0.000 1.053 77 I CB 2.121 39.989 38.000 -0.219 0.000 1.241 77 I HN 0.364 nan 8.210 nan 0.000 0.421 78 I N 4.310 124.740 120.570 -0.234 0.000 2.389 78 I HA 0.384 4.555 4.170 0.001 0.000 0.288 78 I C 0.928 177.002 176.117 -0.071 0.000 0.999 78 I CA -0.303 60.923 61.300 -0.123 0.000 1.129 78 I CB 2.104 40.090 38.000 -0.024 0.000 1.288 78 I HN 0.739 nan 8.210 nan 0.000 0.444 79 A N 5.728 128.514 122.820 -0.055 0.000 1.898 79 A HA 0.055 4.375 4.320 0.001 0.000 0.214 79 A C 1.601 179.173 177.584 -0.020 0.000 1.183 79 A CA 1.083 53.098 52.037 -0.036 0.000 0.622 79 A CB -0.008 18.973 19.000 -0.030 0.000 0.824 79 A HN 0.721 nan 8.150 nan 0.000 0.444 80 R N 0.500 120.995 120.500 -0.010 0.000 2.835 80 R HA 0.240 4.581 4.340 0.001 0.000 0.290 80 R C -2.754 173.552 176.300 0.009 0.000 1.410 80 R CA -1.629 54.469 56.100 -0.003 0.000 1.590 80 R CB 0.623 30.922 30.300 -0.000 0.000 1.288 80 R HN 0.307 nan 8.270 nan 0.000 0.637 81 P HA -0.064 nan 4.420 nan 0.000 0.268 81 P C -0.720 176.603 177.300 0.039 0.000 1.204 81 P CA 0.094 63.211 63.100 0.030 0.000 0.768 81 P CB 0.574 32.283 31.700 0.015 0.000 0.842 82 H N 2.137 121.191 119.070 -0.026 0.000 2.815 82 H HA -0.034 4.522 4.556 0.000 0.000 0.350 82 H C 1.243 176.540 175.328 -0.053 0.000 1.080 82 H CA 0.553 56.582 56.048 -0.031 0.000 1.433 82 H CB 0.880 30.622 29.762 -0.032 0.000 1.432 82 H HN 0.616 nan 8.280 nan 0.000 0.592 83 E N 3.697 123.765 120.200 -0.219 0.000 2.130 83 E HA -0.272 4.078 4.350 0.001 0.000 0.196 83 E C 1.620 178.202 176.600 -0.029 0.000 0.998 83 E CA 1.529 57.882 56.400 -0.078 0.000 0.806 83 E CB -0.023 29.613 29.700 -0.107 0.000 0.738 83 E HN 0.802 nan 8.360 nan 0.000 0.459 84 N N -0.837 117.939 118.700 0.126 0.000 2.205 84 N HA -0.176 4.565 4.740 0.001 0.000 0.186 84 N C 1.529 176.687 175.510 -0.587 0.000 1.015 84 N CA 0.571 53.472 53.050 -0.249 0.000 0.862 84 N CB 0.051 38.546 38.487 0.012 0.000 0.986 84 N HN 0.120 nan 8.380 nan 0.000 0.429 85 L N 1.383 122.460 121.223 -0.244 0.000 2.217 85 L HA -0.056 4.284 4.340 0.001 0.000 0.211 85 L C 2.198 178.942 176.870 -0.211 0.000 1.107 85 L CA 1.110 55.829 54.840 -0.201 0.000 0.783 85 L CB -0.488 41.528 42.059 -0.071 0.000 0.919 85 L HN 0.132 nan 8.230 nan 0.000 0.442 86 E N -0.312 119.771 120.200 -0.194 0.000 2.114 86 E HA -0.263 4.087 4.350 0.001 0.000 0.199 86 E C 2.071 178.659 176.600 -0.019 0.000 1.008 86 E CA 2.155 58.513 56.400 -0.069 0.000 0.810 86 E CB -0.448 29.265 29.700 0.022 0.000 0.739 86 E HN 0.781 nan 8.360 nan 0.000 0.456 87 Y N -2.200 118.116 120.300 0.026 0.000 2.458 87 Y HA 0.274 4.825 4.550 0.001 0.000 0.254 87 Y C 1.980 177.889 175.900 0.015 0.000 1.120 87 Y CA -0.079 58.032 58.100 0.018 0.000 1.282 87 Y CB -0.200 38.270 38.460 0.017 0.000 1.109 87 Y HN -0.227 nan 8.280 nan 0.000 0.526 88 V N 0.947 120.816 119.914 -0.076 0.000 2.575 88 V HA 0.048 4.169 4.120 0.001 0.000 0.242 88 V C 0.727 176.813 176.094 -0.013 0.000 1.045 88 V CA 0.486 62.779 62.300 -0.013 0.000 1.065 88 V CB -0.072 31.705 31.823 -0.076 0.000 0.717 88 V HN 0.210 nan 8.190 nan 0.000 0.467 89 L N 1.497 122.696 121.223 -0.040 0.000 2.344 89 L HA 0.408 4.749 4.340 0.001 0.000 0.272 89 L C -2.140 174.726 176.870 -0.006 0.000 1.035 89 L CA -1.641 53.186 54.840 -0.021 0.000 0.807 89 L CB 1.429 43.471 42.059 -0.027 0.000 1.237 89 L HN 0.034 nan 8.230 nan 0.000 0.442 90 P HA 0.111 nan 4.420 nan 0.000 0.218 90 P C 0.328 177.633 177.300 0.009 0.000 1.793 90 P CA 0.189 63.290 63.100 0.003 0.000 0.941 90 P CB -0.459 31.234 31.700 -0.012 0.000 1.919 91 I N -3.002 117.574 120.570 0.011 0.000 3.974 91 I HA 0.283 4.454 4.170 0.001 0.000 0.334 91 I C 0.095 176.223 176.117 0.019 0.000 1.437 91 I CA -0.517 60.792 61.300 0.015 0.000 1.113 91 I CB 0.145 38.151 38.000 0.010 0.000 1.063 91 I HN -0.090 nan 8.210 nan 0.000 0.400 92 L N 0.000 121.237 121.223 0.023 0.000 2.949 92 L HA 0.000 4.341 4.340 0.001 0.000 0.249 92 L CA 0.000 54.857 54.840 0.028 0.000 0.813 92 L CB 0.000 42.082 42.059 0.038 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502