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 1usm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDWEERXXXK RLVKTFAFPN FREALDFANR VGALAERENH HPRLTVEWGR DATA SEQUENCE VTVEWWTHSA GGVTEKDREM ARLTDALLQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.140 176.300 -0.267 0.000 1.140 1 M CA 0.000 55.170 55.300 -0.216 0.000 0.988 1 M CB 0.000 32.457 32.600 -0.239 0.000 1.302 2 D N 0.842 121.139 120.400 -0.171 0.000 2.385 2 D HA 0.620 5.260 4.640 0.000 0.000 0.254 2 D C -1.209 175.015 176.300 -0.126 0.000 1.053 2 D CA 0.215 54.142 54.000 -0.122 0.000 0.992 2 D CB 1.055 41.871 40.800 0.027 0.000 1.145 2 D HN 0.551 nan 8.370 nan 0.000 0.523 3 W N 1.146 122.456 121.300 0.017 0.000 2.231 3 W HA 0.237 4.897 4.660 -0.000 0.000 0.341 3 W C 0.504 177.053 176.519 0.050 0.000 1.298 3 W CA 0.095 57.475 57.345 0.060 0.000 1.266 3 W CB 0.385 29.916 29.460 0.118 0.000 1.172 3 W HN 0.064 nan 8.180 nan 0.000 0.568 4 E N 1.418 121.789 120.200 0.286 0.000 2.340 4 E HA 0.187 4.537 4.350 0.000 0.000 0.273 4 E C -1.175 175.546 176.600 0.201 0.000 0.891 4 E CA -1.016 55.493 56.400 0.182 0.000 0.757 4 E CB 1.793 31.546 29.700 0.089 0.000 1.231 4 E HN 0.444 nan 8.360 nan 0.000 0.439 5 E N 2.331 122.620 120.200 0.149 0.000 2.052 5 E HA 0.223 4.573 4.350 0.000 0.000 0.283 5 E C -0.033 176.619 176.600 0.088 0.000 1.071 5 E CA -0.056 56.422 56.400 0.131 0.000 0.851 5 E CB 1.069 30.830 29.700 0.102 0.000 1.066 5 E HN 0.073 nan 8.360 nan 0.000 0.396 11 R N 2.342 122.854 120.500 0.019 0.000 2.774 11 R HA 0.664 5.004 4.340 0.000 0.000 0.272 11 R C -1.409 175.044 176.300 0.254 0.000 1.000 11 R CA -1.234 54.975 56.100 0.182 0.000 0.906 11 R CB 1.241 31.600 30.300 0.099 0.000 1.227 11 R HN 0.243 nan 8.270 nan 0.000 0.468 12 L N 2.077 123.530 121.223 0.383 0.000 2.257 12 L HA 0.471 4.811 4.340 0.000 0.000 0.290 12 L C -0.956 176.282 176.870 0.613 0.000 1.044 12 L CA -0.506 54.594 54.840 0.433 0.000 0.810 12 L CB 1.453 43.729 42.059 0.361 0.000 1.193 12 L HN 0.548 nan 8.230 nan 0.000 0.425 13 V N 6.227 126.475 119.914 0.558 0.000 2.823 13 V HA 0.728 4.848 4.120 0.000 0.000 0.312 13 V C -1.046 175.170 176.094 0.202 0.000 1.072 13 V CA -0.578 61.986 62.300 0.440 0.000 0.937 13 V CB 2.034 33.988 31.823 0.219 0.000 1.013 13 V HN 0.905 nan 8.190 nan 0.000 0.430 14 K N 2.961 123.293 120.400 -0.113 0.000 2.557 14 K HA 0.620 4.940 4.320 0.000 0.000 0.261 14 K C -1.081 175.281 176.600 -0.396 0.000 0.932 14 K CA -0.312 55.609 56.287 -0.609 0.000 0.829 14 K CB 2.237 33.703 32.500 -1.724 0.000 1.358 14 K HN 0.883 nan 8.250 nan 0.000 0.430 15 T N -0.020 114.271 114.554 -0.438 0.000 2.859 15 T HA 0.644 4.994 4.350 0.000 0.000 0.281 15 T C -0.596 173.813 174.700 -0.486 0.000 1.005 15 T CA -0.582 61.385 62.100 -0.222 0.000 1.025 15 T CB 0.450 69.245 68.868 -0.121 0.000 0.977 15 T HN 0.243 nan 8.240 nan 0.000 0.458 16 F N 1.119 120.991 119.950 -0.129 0.000 2.493 16 F HA 0.679 5.206 4.527 0.000 0.000 0.329 16 F C 0.517 176.089 175.800 -0.380 0.000 1.126 16 F CA -1.049 56.764 58.000 -0.312 0.000 0.937 16 F CB 1.741 40.530 39.000 -0.351 0.000 1.146 16 F HN 0.947 nan 8.300 nan 0.000 0.442 17 A N 3.663 126.212 122.820 -0.452 0.000 2.304 17 A HA 0.852 5.172 4.320 0.000 0.000 0.301 17 A C -1.283 175.791 177.584 -0.850 0.000 1.132 17 A CA -0.211 51.581 52.037 -0.408 0.000 0.819 17 A CB 0.338 19.182 19.000 -0.260 0.000 1.094 17 A HN 0.624 nan 8.150 nan 0.000 0.492 18 F N 0.913 120.786 119.950 -0.128 0.000 2.643 18 F HA 0.532 5.059 4.527 -0.000 0.000 0.314 18 F C -1.503 174.188 175.800 -0.181 0.000 1.096 18 F CA -1.502 56.399 58.000 -0.165 0.000 0.953 18 F CB 2.012 40.887 39.000 -0.209 0.000 1.345 18 F HN 0.427 nan 8.300 nan 0.000 0.468 19 P HA 0.033 nan 4.420 nan 0.000 0.231 19 P C -0.836 176.328 177.300 -0.227 0.000 1.168 19 P CA 1.120 64.196 63.100 -0.041 0.000 0.779 19 P CB 0.255 31.957 31.700 0.002 0.000 0.844 20 N N -2.101 116.297 118.700 -0.502 0.000 3.526 20 N HA 0.091 4.831 4.740 0.000 0.000 0.328 20 N C -0.028 174.852 175.510 -1.050 0.000 1.601 20 N CA -0.842 51.431 53.050 -1.295 0.000 0.834 20 N CB -0.527 37.511 38.487 -0.749 0.000 1.983 20 N HN -0.275 nan 8.380 nan 0.000 0.579 21 F N 0.065 119.381 119.950 -1.056 0.000 2.262 21 F HA 0.322 4.849 4.527 -0.000 0.000 0.292 21 F C 2.437 178.070 175.800 -0.280 0.000 1.081 21 F CA 0.862 58.615 58.000 -0.412 0.000 1.355 21 F CB 0.012 38.987 39.000 -0.041 0.000 1.069 21 F HN 0.489 nan 8.300 nan 0.000 0.506 22 R N 1.266 121.750 120.500 -0.028 0.000 2.094 22 R HA -0.207 4.133 4.340 0.000 0.000 0.239 22 R C 2.013 178.186 176.300 -0.213 0.000 1.137 22 R CA 2.397 58.468 56.100 -0.049 0.000 0.943 22 R CB -0.857 29.443 30.300 -0.001 0.000 0.850 22 R HN 0.415 nan 8.270 nan 0.000 0.433 23 E N -0.661 119.382 120.200 -0.260 0.000 2.150 23 E HA -0.126 4.224 4.350 0.000 0.000 0.193 23 E C 1.889 178.012 176.600 -0.795 0.000 0.985 23 E CA 1.002 57.208 56.400 -0.322 0.000 0.814 23 E CB -0.144 29.493 29.700 -0.105 0.000 0.752 23 E HN 0.502 nan 8.360 nan 0.000 0.466 24 A N 1.372 123.629 122.820 -0.939 0.000 1.873 24 A HA -0.158 4.162 4.320 0.000 0.000 0.215 24 A C 2.163 179.301 177.584 -0.743 0.000 1.186 24 A CA 0.942 52.260 52.037 -1.197 0.000 0.616 24 A CB -0.488 18.073 19.000 -0.731 0.000 0.823 24 A HN 0.211 nan 8.150 nan 0.000 0.442 25 L N 0.145 120.989 121.223 -0.631 0.000 2.083 25 L HA -0.150 4.190 4.340 0.000 0.000 0.209 25 L C 1.609 178.312 176.870 -0.279 0.000 1.083 25 L CA 2.349 56.936 54.840 -0.421 0.000 0.752 25 L CB -0.679 41.192 42.059 -0.315 0.000 0.899 25 L HN 0.338 nan 8.230 nan 0.000 0.433 26 D N -0.910 119.333 120.400 -0.260 0.000 2.123 26 D HA -0.257 4.383 4.640 0.000 0.000 0.196 26 D C 2.021 178.240 176.300 -0.136 0.000 0.992 26 D CA 1.559 55.464 54.000 -0.159 0.000 0.833 26 D CB -0.337 40.393 40.800 -0.116 0.000 0.954 26 D HN 0.401 nan 8.370 nan 0.000 0.455 27 F N 1.672 121.398 119.950 -0.372 0.000 2.146 27 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 27 F C 2.209 177.871 175.800 -0.231 0.000 1.096 27 F CA 1.297 59.127 58.000 -0.283 0.000 1.275 27 F CB -0.367 38.417 39.000 -0.360 0.000 1.008 27 F HN -0.070 nan 8.300 nan 0.000 0.480 28 A N 0.457 123.087 122.820 -0.317 0.000 1.940 28 A HA -0.240 4.080 4.320 0.000 0.000 0.219 28 A C 2.179 179.589 177.584 -0.291 0.000 1.176 28 A CA 1.941 53.781 52.037 -0.329 0.000 0.631 28 A CB -1.045 17.820 19.000 -0.223 0.000 0.814 28 A HN 0.565 nan 8.150 nan 0.000 0.446 29 N N -0.622 117.944 118.700 -0.223 0.000 2.244 29 N HA -0.119 4.622 4.740 0.000 0.000 0.183 29 N C 1.917 177.326 175.510 -0.169 0.000 1.016 29 N CA 1.133 54.088 53.050 -0.158 0.000 0.866 29 N CB -0.191 38.229 38.487 -0.111 0.000 0.980 29 N HN 0.522 nan 8.380 nan 0.000 0.430 30 R N 0.478 120.842 120.500 -0.227 0.000 2.092 30 R HA 0.001 4.341 4.340 0.000 0.000 0.231 30 R C 2.229 178.382 176.300 -0.246 0.000 1.119 30 R CA 0.680 56.657 56.100 -0.205 0.000 0.970 30 R CB -0.230 29.956 30.300 -0.191 0.000 0.864 30 R HN 0.027 nan 8.270 nan 0.000 0.440 31 V N 0.300 119.974 119.914 -0.401 0.000 2.427 31 V HA -0.141 3.979 4.120 0.000 0.000 0.248 31 V C 2.361 178.381 176.094 -0.124 0.000 1.051 31 V CA 2.051 64.180 62.300 -0.285 0.000 1.048 31 V CB -0.819 30.759 31.823 -0.409 0.000 0.666 31 V HN 0.525 nan 8.190 nan 0.000 0.456 32 G N -0.256 108.460 108.800 -0.141 0.000 2.418 32 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 32 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 32 G C 1.760 176.638 174.900 -0.037 0.000 1.158 32 G CA 1.000 46.061 45.100 -0.065 0.000 0.771 32 G HN 0.595 nan 8.290 nan 0.000 0.545 33 A N 0.478 123.264 122.820 -0.057 0.000 1.933 33 A HA 0.080 4.400 4.320 0.000 0.000 0.218 33 A C 2.341 179.900 177.584 -0.041 0.000 1.175 33 A CA 1.670 53.683 52.037 -0.040 0.000 0.628 33 A CB -0.420 18.553 19.000 -0.046 0.000 0.814 33 A HN 0.493 nan 8.150 nan 0.000 0.444 34 L N -0.084 121.113 121.223 -0.045 0.000 2.017 34 L HA -0.065 4.275 4.340 0.000 0.000 0.208 34 L C 2.592 179.433 176.870 -0.049 0.000 1.073 34 L CA 2.340 57.158 54.840 -0.037 0.000 0.745 34 L CB -0.888 41.163 42.059 -0.014 0.000 0.894 34 L HN 0.320 nan 8.230 nan 0.000 0.432 35 A N -0.728 122.072 122.820 -0.034 0.000 1.908 35 A HA -0.190 4.130 4.320 0.000 0.000 0.218 35 A C 2.146 179.527 177.584 -0.339 0.000 1.181 35 A CA 1.754 53.688 52.037 -0.170 0.000 0.627 35 A CB -0.621 18.267 19.000 -0.188 0.000 0.818 35 A HN 0.585 nan 8.150 nan 0.000 0.445 36 E N -0.049 120.065 120.200 -0.143 0.000 2.110 36 E HA -0.167 4.183 4.350 0.000 0.000 0.193 36 E C 2.227 178.803 176.600 -0.040 0.000 0.988 36 E CA 1.025 57.410 56.400 -0.026 0.000 0.804 36 E CB -0.340 29.383 29.700 0.038 0.000 0.745 36 E HN 0.629 nan 8.360 nan 0.000 0.458 37 R N 0.603 121.071 120.500 -0.052 0.000 2.092 37 R HA -0.060 4.280 4.340 0.000 0.000 0.231 37 R C 1.741 178.007 176.300 -0.056 0.000 1.119 37 R CA 0.816 56.890 56.100 -0.044 0.000 0.970 37 R CB 0.022 30.295 30.300 -0.044 0.000 0.864 37 R HN 0.082 nan 8.270 nan 0.000 0.440 38 E N 0.330 120.479 120.200 -0.084 0.000 2.479 38 E HA 0.034 4.384 4.350 0.000 0.000 0.193 38 E C -0.140 176.421 176.600 -0.064 0.000 1.049 38 E CA -0.066 56.281 56.400 -0.088 0.000 0.870 38 E CB 0.057 29.683 29.700 -0.124 0.000 0.944 38 E HN 0.217 nan 8.360 nan 0.000 0.492 39 N N 1.394 120.054 118.700 -0.068 0.000 2.735 39 N HA -0.228 4.512 4.740 0.000 0.000 0.248 39 N C -0.668 174.878 175.510 0.060 0.000 1.083 39 N CA 1.002 54.053 53.050 0.003 0.000 0.703 39 N CB -1.677 36.831 38.487 0.036 0.000 1.005 39 N HN 0.353 nan 8.380 nan 0.000 0.550 40 H N -0.330 118.605 119.070 -0.225 0.000 3.017 40 H HA 0.451 5.007 4.556 0.000 0.000 0.340 40 H C -0.955 174.298 175.328 -0.124 0.000 1.014 40 H CA -0.405 55.589 56.048 -0.090 0.000 1.341 40 H CB 0.698 30.407 29.762 -0.089 0.000 1.739 40 H HN 0.154 nan 8.280 nan 0.000 0.506 41 H N 4.968 123.923 119.070 -0.192 0.000 2.492 41 H HA 0.402 4.958 4.556 0.000 0.000 0.345 41 H C -2.141 172.971 175.328 -0.361 0.000 1.136 41 H CA -1.573 54.386 56.048 -0.149 0.000 1.202 41 H CB 1.468 31.127 29.762 -0.171 0.000 1.524 41 H HN 0.498 nan 8.280 nan 0.000 0.506 42 P HA 0.308 nan 4.420 nan 0.000 0.287 42 P C -0.840 176.187 177.300 -0.456 0.000 1.296 42 P CA -0.950 61.671 63.100 -0.799 0.000 0.811 42 P CB 1.771 32.544 31.700 -1.545 0.000 1.211 43 R N 0.518 120.813 120.500 -0.340 0.000 2.295 43 R HA 0.554 4.894 4.340 0.000 0.000 0.324 43 R C -0.842 175.393 176.300 -0.108 0.000 0.968 43 R CA -0.540 55.490 56.100 -0.118 0.000 0.837 43 R CB 0.093 30.475 30.300 0.135 0.000 1.133 43 R HN 0.408 nan 8.270 nan 0.000 0.450 44 L N 3.672 124.836 121.223 -0.098 0.000 2.307 44 L HA 0.477 4.817 4.340 0.000 0.000 0.284 44 L C -0.414 176.448 176.870 -0.013 0.000 1.023 44 L CA -0.773 54.023 54.840 -0.072 0.000 0.810 44 L CB 2.311 44.304 42.059 -0.111 0.000 1.231 44 L HN 0.661 nan 8.230 nan 0.000 0.423 45 T N 2.510 117.076 114.554 0.021 0.000 2.791 45 T HA 0.478 4.828 4.350 0.000 0.000 0.288 45 T C -0.296 174.424 174.700 0.033 0.000 0.999 45 T CA -0.399 61.725 62.100 0.040 0.000 0.952 45 T CB 1.619 70.525 68.868 0.063 0.000 0.938 45 T HN 0.167 nan 8.240 nan 0.000 0.444 46 V N 4.951 124.870 119.914 0.009 0.000 2.417 46 V HA 0.642 4.762 4.120 0.000 0.000 0.291 46 V C 0.025 176.138 176.094 0.031 0.000 1.024 46 V CA -0.749 61.506 62.300 -0.074 0.000 0.861 46 V CB 1.332 33.028 31.823 -0.212 0.000 0.985 46 V HN 0.978 nan 8.190 nan 0.000 0.436 47 E N 3.151 123.369 120.200 0.030 0.000 2.458 47 E HA 0.256 4.606 4.350 0.000 0.000 0.278 47 E C -1.048 175.740 176.600 0.313 0.000 1.004 47 E CA -1.008 55.568 56.400 0.293 0.000 0.823 47 E CB 1.446 31.294 29.700 0.247 0.000 1.396 47 E HN 0.563 nan 8.360 nan 0.000 0.463 48 W N 1.493 123.025 121.300 0.387 0.000 2.443 48 W HA 0.145 4.805 4.660 0.000 0.000 0.335 48 W C 0.783 177.410 176.519 0.180 0.000 1.382 48 W CA 2.445 59.983 57.345 0.321 0.000 1.305 48 W CB -0.000 29.596 29.460 0.228 0.000 1.283 48 W HN 0.985 nan 8.180 nan 0.000 0.567 49 G N 4.078 112.654 108.800 -0.374 0.000 2.168 49 G HA2 -0.333 3.627 3.960 0.000 0.000 0.263 49 G HA3 -0.333 3.627 3.960 0.000 0.000 0.263 49 G C 0.155 175.118 174.900 0.105 0.000 0.977 49 G CA 0.656 45.670 45.100 -0.142 0.000 0.659 49 G HN 0.669 nan 8.290 nan 0.000 0.533 50 R N -1.215 119.365 120.500 0.134 0.000 2.594 50 R HA 0.547 4.887 4.340 0.000 0.000 0.265 50 R C -1.722 174.688 176.300 0.183 0.000 1.070 50 R CA -0.570 55.657 56.100 0.212 0.000 0.909 50 R CB 1.721 32.101 30.300 0.133 0.000 1.243 50 R HN 0.274 nan 8.270 nan 0.000 0.455 51 V N 2.544 122.647 119.914 0.315 0.000 2.531 51 V HA 0.430 4.550 4.120 0.000 0.000 0.301 51 V C -0.452 175.833 176.094 0.318 0.000 1.034 51 V CA -0.617 61.843 62.300 0.266 0.000 0.865 51 V CB 2.121 34.164 31.823 0.366 0.000 0.995 51 V HN 0.793 nan 8.190 nan 0.000 0.424 52 T N 4.465 119.138 114.554 0.199 0.000 2.794 52 T HA 0.607 4.957 4.350 0.000 0.000 0.280 52 T C -0.354 174.451 174.700 0.174 0.000 0.987 52 T CA -0.356 61.852 62.100 0.180 0.000 0.993 52 T CB 1.539 70.472 68.868 0.107 0.000 0.939 52 T HN 0.359 nan 8.240 nan 0.000 0.449 53 V N 3.992 124.051 119.914 0.241 0.000 2.448 53 V HA 0.451 4.571 4.120 0.000 0.000 0.295 53 V C -0.159 176.045 176.094 0.184 0.000 1.025 53 V CA -0.820 61.576 62.300 0.159 0.000 0.859 53 V CB 1.628 33.676 31.823 0.376 0.000 0.988 53 V HN 0.860 nan 8.190 nan 0.000 0.431 54 E N 3.750 123.937 120.200 -0.021 0.000 2.199 54 E HA 0.473 4.823 4.350 0.000 0.000 0.265 54 E C -1.723 174.874 176.600 -0.005 0.000 0.882 54 E CA -0.455 56.048 56.400 0.173 0.000 0.759 54 E CB 2.177 32.080 29.700 0.340 0.000 1.148 54 E HN 0.643 nan 8.360 nan 0.000 0.412 55 W N 3.576 125.105 121.300 0.382 0.000 2.656 55 W HA 0.540 5.200 4.660 0.000 0.000 0.327 55 W C -0.799 175.967 176.519 0.411 0.000 1.041 55 W CA -0.585 56.895 57.345 0.225 0.000 1.229 55 W CB 1.056 30.573 29.460 0.094 0.000 1.397 55 W HN 0.558 nan 8.180 nan 0.000 0.479 56 W N 1.082 122.600 121.300 0.362 0.000 3.059 56 W HA 0.728 5.388 4.660 0.000 0.000 0.329 56 W C -1.754 174.960 176.519 0.325 0.000 1.246 56 W CA -1.256 56.259 57.345 0.284 0.000 1.190 56 W CB 0.765 30.338 29.460 0.189 0.000 1.423 56 W HN 0.020 nan 8.180 nan 0.000 0.571 57 T N 1.796 116.617 114.554 0.445 0.000 2.788 57 T HA 0.076 4.426 4.350 0.000 0.000 0.296 57 T C 0.406 175.336 174.700 0.383 0.000 1.009 57 T CA -0.103 62.189 62.100 0.320 0.000 0.949 57 T CB 0.561 69.559 68.868 0.217 0.000 0.946 57 T HN 0.674 nan 8.240 nan 0.000 0.453 58 H N 3.913 123.118 119.070 0.226 0.000 2.289 58 H HA -0.171 4.385 4.556 -0.000 0.000 0.296 58 H C 2.334 177.787 175.328 0.209 0.000 1.091 58 H CA 2.797 59.023 56.048 0.296 0.000 1.274 58 H CB -0.064 29.806 29.762 0.179 0.000 1.364 58 H HN 0.579 nan 8.280 nan 0.000 0.490 59 S N -0.388 115.339 115.700 0.044 0.000 2.400 59 S HA -0.164 4.306 4.470 0.000 0.000 0.232 59 S C 2.295 176.872 174.600 -0.038 0.000 1.025 59 S CA 1.145 59.318 58.200 -0.045 0.000 0.993 59 S CB -0.710 62.522 63.200 0.053 0.000 0.808 59 S HN 0.588 nan 8.310 nan 0.000 0.478 60 A N 0.749 123.589 122.820 0.033 0.000 2.178 60 A HA 0.546 4.866 4.320 0.000 0.000 0.211 60 A C 1.809 179.418 177.584 0.042 0.000 1.157 60 A CA 0.633 52.693 52.037 0.040 0.000 0.780 60 A CB -1.183 17.856 19.000 0.065 0.000 0.828 60 A HN 1.616 nan 8.150 nan 0.000 0.476 61 G N -1.946 106.887 108.800 0.056 0.000 2.221 61 G HA2 0.210 4.170 3.960 0.000 0.000 0.265 61 G HA3 0.210 4.170 3.960 0.000 0.000 0.265 61 G C 0.766 175.713 174.900 0.078 0.000 1.041 61 G CA 0.789 45.918 45.100 0.049 0.000 0.807 61 G HN 1.925 nan 8.290 nan 0.000 0.502 62 G N -2.671 106.228 108.800 0.166 0.000 2.364 62 G HA2 0.575 4.535 3.960 0.000 0.000 0.286 62 G HA3 0.575 4.535 3.960 0.000 0.000 0.286 62 G C -0.912 174.125 174.900 0.228 0.000 1.241 62 G CA 0.137 45.328 45.100 0.152 0.000 0.887 62 G HN 1.103 nan 8.290 nan 0.000 0.484 63 V N 1.572 121.589 119.914 0.171 0.000 2.432 63 V HA 0.619 4.739 4.120 0.000 0.000 0.275 63 V C 0.904 177.055 176.094 0.094 0.000 1.043 63 V CA 0.478 62.879 62.300 0.167 0.000 0.925 63 V CB 0.587 32.496 31.823 0.143 0.000 0.985 63 V HN 1.194 nan 8.190 nan 0.000 0.466 64 T N 0.576 115.171 114.554 0.067 0.000 2.883 64 T HA 0.450 4.800 4.350 0.000 0.000 0.284 64 T C 0.770 175.439 174.700 -0.051 0.000 1.041 64 T CA -0.490 61.611 62.100 0.002 0.000 1.007 64 T CB 1.779 70.635 68.868 -0.020 0.000 1.220 64 T HN 0.411 nan 8.240 nan 0.000 0.552 65 E N 0.281 120.436 120.200 -0.075 0.000 2.118 65 E HA -0.106 4.244 4.350 0.000 0.000 0.195 65 E C 1.909 178.410 176.600 -0.166 0.000 0.992 65 E CA 1.404 57.742 56.400 -0.104 0.000 0.804 65 E CB -0.280 29.367 29.700 -0.089 0.000 0.741 65 E HN 0.642 nan 8.360 nan 0.000 0.458 66 K N 0.785 121.060 120.400 -0.208 0.000 2.097 66 K HA -0.136 4.184 4.320 0.000 0.000 0.206 66 K C 1.449 177.833 176.600 -0.360 0.000 1.049 66 K CA 1.847 57.943 56.287 -0.319 0.000 0.933 66 K CB -0.311 31.910 32.500 -0.464 0.000 0.717 66 K HN 0.164 nan 8.250 nan 0.000 0.442 67 D N -0.021 120.233 120.400 -0.243 0.000 2.117 67 D HA -0.127 4.513 4.640 0.000 0.000 0.197 67 D C 1.947 178.022 176.300 -0.375 0.000 0.987 67 D CA 1.035 54.926 54.000 -0.182 0.000 0.829 67 D CB -0.033 40.825 40.800 0.096 0.000 0.961 67 D HN 0.263 nan 8.370 nan 0.000 0.460 68 R N 0.739 121.077 120.500 -0.270 0.000 2.092 68 R HA -0.085 4.255 4.340 0.000 0.000 0.231 68 R C 2.258 178.338 176.300 -0.366 0.000 1.119 68 R CA 0.784 56.705 56.100 -0.300 0.000 0.970 68 R CB -0.128 30.071 30.300 -0.170 0.000 0.864 68 R HN 0.304 nan 8.270 nan 0.000 0.440 69 E N 0.562 120.560 120.200 -0.336 0.000 2.051 69 E HA -0.191 4.159 4.350 0.000 0.000 0.192 69 E C 1.828 178.165 176.600 -0.439 0.000 0.991 69 E CA 1.047 57.258 56.400 -0.314 0.000 0.799 69 E CB 0.161 29.703 29.700 -0.264 0.000 0.748 69 E HN 0.114 nan 8.360 nan 0.000 0.449 70 M N 0.536 119.729 119.600 -0.679 0.000 2.159 70 M HA -0.092 4.388 4.480 0.000 0.000 0.263 70 M C 2.398 178.121 176.300 -0.962 0.000 1.063 70 M CA 1.428 56.105 55.300 -1.038 0.000 1.110 70 M CB -1.230 30.168 32.600 -2.003 0.000 1.374 70 M HN 0.234 nan 8.290 nan 0.000 0.411 71 A N 0.343 122.537 122.820 -1.042 0.000 1.902 71 A HA -0.161 4.159 4.320 0.000 0.000 0.217 71 A C 2.387 179.733 177.584 -0.397 0.000 1.181 71 A CA 1.490 52.876 52.037 -1.085 0.000 0.623 71 A CB -0.562 17.402 19.000 -1.727 0.000 0.818 71 A HN 0.455 nan 8.150 nan 0.000 0.443 72 R N -0.635 119.681 120.500 -0.307 0.000 2.092 72 R HA 0.004 4.344 4.340 0.000 0.000 0.231 72 R C 1.998 178.305 176.300 0.012 0.000 1.119 72 R CA 1.328 57.390 56.100 -0.064 0.000 0.970 72 R CB -0.471 29.775 30.300 -0.090 0.000 0.864 72 R HN 0.503 nan 8.270 nan 0.000 0.440 73 L N -0.129 121.049 121.223 -0.074 0.000 2.141 73 L HA -0.122 4.218 4.340 0.000 0.000 0.209 73 L C 2.217 179.134 176.870 0.080 0.000 1.094 73 L CA 1.106 55.931 54.840 -0.025 0.000 0.763 73 L CB -0.483 41.513 42.059 -0.105 0.000 0.908 73 L HN 0.205 nan 8.230 nan 0.000 0.437 74 T N -1.006 113.646 114.554 0.164 0.000 2.737 74 T HA -0.165 4.185 4.350 0.000 0.000 0.265 74 T C 1.463 176.428 174.700 0.441 0.000 1.038 74 T CA 1.362 63.669 62.100 0.345 0.000 1.144 74 T CB -0.172 69.102 68.868 0.677 0.000 0.866 74 T HN 0.284 nan 8.240 nan 0.000 0.434 75 D N 1.317 122.038 120.400 0.536 0.000 2.144 75 D HA -0.003 4.637 4.640 0.000 0.000 0.199 75 D C 2.300 178.784 176.300 0.305 0.000 0.984 75 D CA 1.065 55.367 54.000 0.504 0.000 0.834 75 D CB -0.395 40.701 40.800 0.493 0.000 0.955 75 D HN 0.383 nan 8.370 nan 0.000 0.465 76 A N 0.699 123.650 122.820 0.218 0.000 2.024 76 A HA -0.134 4.186 4.320 0.000 0.000 0.220 76 A C 2.333 180.003 177.584 0.143 0.000 1.164 76 A CA 0.760 52.882 52.037 0.142 0.000 0.643 76 A CB -0.725 18.328 19.000 0.088 0.000 0.806 76 A HN 0.247 nan 8.150 nan 0.000 0.451 77 L N -0.760 120.571 121.223 0.180 0.000 2.187 77 L HA -0.172 4.168 4.340 0.000 0.000 0.213 77 L C 2.202 179.198 176.870 0.210 0.000 1.100 77 L CA 0.797 55.747 54.840 0.182 0.000 0.765 77 L CB -0.499 41.685 42.059 0.208 0.000 0.904 77 L HN 0.395 nan 8.230 nan 0.000 0.437 78 L N -1.228 120.127 121.223 0.220 0.000 2.313 78 L HA -0.082 4.258 4.340 0.000 0.000 0.214 78 L C 0.606 177.537 176.870 0.101 0.000 1.119 78 L CA -0.004 54.927 54.840 0.151 0.000 0.809 78 L CB -0.348 41.791 42.059 0.132 0.000 0.933 78 L HN 0.226 nan 8.230 nan 0.000 0.449 79 Q N 1.003 120.863 119.800 0.100 0.000 2.437 79 Q HA -0.202 4.138 4.340 0.000 0.000 0.354 79 Q C 0.021 176.053 176.000 0.053 0.000 1.402 79 Q CA 0.687 56.532 55.803 0.070 0.000 1.020 79 Q CB -0.983 27.791 28.738 0.059 0.000 1.220 79 Q HN 0.424 nan 8.270 nan 0.000 0.368 80 R N 0.000 120.533 120.500 0.055 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 56.121 56.100 0.035 0.000 0.921 80 R CB 0.000 30.321 30.300 0.035 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535