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 2vql_1_B DATA FIRST_RESID 16 DATA SEQUENCE QYNWVAcGIL EGGLKAAGVL EEGQYNRELA EAIAAKGEGF WTTQFPQIGD DATA SEQUENCE WNEDQAAALA DRAQTcGLVK ADT 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 16 Q HA 0.000 nan 4.340 nan 0.000 0.000 16 Q C 0.000 175.821 176.000 -0.299 0.000 0.000 16 Q CA 0.000 55.738 55.803 -0.108 0.000 0.000 16 Q CB 0.000 28.643 28.738 -0.158 0.000 0.000 17 Y N -0.009 120.266 120.300 -0.042 0.000 2.477 17 Y HA 0.447 4.998 4.550 0.001 0.000 0.347 17 Y C 0.313 176.154 175.900 -0.099 0.000 0.981 17 Y CA -0.666 57.385 58.100 -0.081 0.000 1.033 17 Y CB 1.498 39.917 38.460 -0.067 0.000 1.245 17 Y HN 0.162 nan 8.280 nan 0.000 0.455 18 N N 2.441 121.128 118.700 -0.021 0.000 2.476 18 N HA 0.054 4.795 4.740 0.001 0.000 0.276 18 N C 0.884 176.311 175.510 -0.139 0.000 1.204 18 N CA -0.618 52.261 53.050 -0.285 0.000 0.974 18 N CB 0.771 38.735 38.487 -0.872 0.000 1.204 18 N HN 0.850 nan 8.380 nan 0.000 0.543 19 W N -0.179 121.143 121.300 0.038 0.000 2.292 19 W HA -0.203 4.457 4.660 0.001 0.000 0.304 19 W C 1.216 177.755 176.519 0.034 0.000 1.228 19 W CA 0.574 57.936 57.345 0.029 0.000 1.241 19 W CB -1.752 27.718 29.460 0.016 0.000 1.142 19 W HN 0.125 nan 8.180 nan 0.000 0.520 20 V N 2.426 122.146 119.914 -0.323 0.000 2.255 20 V HA -0.319 3.801 4.120 0.001 0.000 0.247 20 V C 3.089 179.142 176.094 -0.068 0.000 1.051 20 V CA 3.126 65.286 62.300 -0.233 0.000 1.018 20 V CB -1.893 29.614 31.823 -0.528 0.000 0.641 20 V HN 0.258 nan 8.190 nan 0.000 0.445 21 A N -0.637 122.135 122.820 -0.080 0.000 1.892 21 A HA -0.303 4.017 4.320 0.001 0.000 0.218 21 A C 2.387 179.978 177.584 0.011 0.000 1.188 21 A CA 2.546 54.569 52.037 -0.022 0.000 0.631 21 A CB -1.299 17.695 19.000 -0.011 0.000 0.822 21 A HN 0.624 nan 8.150 nan 0.000 0.447 22 c N -1.150 117.473 118.600 0.039 0.000 2.432 22 c HA 0.007 4.578 4.570 0.001 0.000 0.277 22 c C 3.029 177.159 174.090 0.066 0.000 1.249 22 c CA 0.545 56.910 56.329 0.060 0.000 1.725 22 c CB -1.761 40.803 42.510 0.090 0.000 2.028 22 c HN 0.725 nan 8.230 nan 0.000 0.477 23 G N 0.936 109.794 108.800 0.096 0.000 2.514 23 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 23 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 23 G C 1.415 176.350 174.900 0.058 0.000 1.198 23 G CA 1.273 46.430 45.100 0.096 0.000 0.780 23 G HN 0.549 nan 8.290 nan 0.000 0.565 24 I N 0.129 120.724 120.570 0.042 0.000 2.151 24 I HA -0.193 3.978 4.170 0.001 0.000 0.243 24 I C 2.637 178.766 176.117 0.019 0.000 1.080 24 I CA 0.853 62.167 61.300 0.024 0.000 1.339 24 I CB -0.399 37.605 38.000 0.008 0.000 1.039 24 I HN 0.178 nan 8.210 nan 0.000 0.409 25 L N 0.982 122.215 121.223 0.018 0.000 1.970 25 L HA -0.281 4.059 4.340 0.001 0.000 0.212 25 L C 2.598 179.478 176.870 0.017 0.000 1.071 25 L CA 2.135 56.983 54.840 0.014 0.000 0.751 25 L CB -0.690 41.377 42.059 0.014 0.000 0.889 25 L HN 0.277 nan 8.230 nan 0.000 0.432 26 E N -0.980 119.234 120.200 0.025 0.000 2.065 26 E HA -0.269 4.081 4.350 0.001 0.000 0.201 26 E C 2.042 178.653 176.600 0.020 0.000 1.016 26 E CA 1.532 57.946 56.400 0.023 0.000 0.818 26 E CB -0.632 29.086 29.700 0.030 0.000 0.749 26 E HN 0.648 nan 8.360 nan 0.000 0.453 27 G N 0.107 108.921 108.800 0.024 0.000 2.491 27 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 27 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 27 G C 1.585 176.494 174.900 0.015 0.000 1.180 27 G CA 0.999 46.111 45.100 0.021 0.000 0.774 27 G HN 0.470 nan 8.290 nan 0.000 0.562 28 G N 0.618 109.426 108.800 0.013 0.000 2.442 28 G HA2 -0.144 3.817 3.960 0.001 0.000 0.219 28 G HA3 -0.144 3.817 3.960 0.001 0.000 0.219 28 G C 1.789 176.693 174.900 0.007 0.000 1.141 28 G CA 0.858 45.964 45.100 0.009 0.000 0.763 28 G HN 0.445 nan 8.290 nan 0.000 0.554 29 L N -0.742 120.486 121.223 0.008 0.000 2.209 29 L HA 0.154 4.494 4.340 0.001 0.000 0.207 29 L C 2.776 179.650 176.870 0.007 0.000 1.094 29 L CA 0.694 55.538 54.840 0.007 0.000 0.790 29 L CB -0.167 41.896 42.059 0.007 0.000 0.932 29 L HN 0.123 nan 8.230 nan 0.000 0.447 30 K N 0.352 120.757 120.400 0.009 0.000 2.057 30 K HA -0.093 4.227 4.320 0.001 0.000 0.206 30 K C 2.248 178.853 176.600 0.008 0.000 1.050 30 K CA 1.206 57.498 56.287 0.008 0.000 0.935 30 K CB -0.149 32.357 32.500 0.010 0.000 0.715 30 K HN 0.244 nan 8.250 nan 0.000 0.439 31 A N 1.196 124.021 122.820 0.008 0.000 1.873 31 A HA -0.211 4.110 4.320 0.001 0.000 0.218 31 A C 2.256 179.844 177.584 0.006 0.000 1.193 31 A CA 2.211 54.252 52.037 0.007 0.000 0.629 31 A CB -1.068 17.937 19.000 0.008 0.000 0.826 31 A HN 0.400 nan 8.150 nan 0.000 0.447 32 A N -1.691 121.132 122.820 0.005 0.000 2.259 32 A HA 0.335 4.656 4.320 0.001 0.000 0.212 32 A C 1.995 179.582 177.584 0.004 0.000 1.178 32 A CA 1.405 53.444 52.037 0.003 0.000 0.734 32 A CB -1.374 17.627 19.000 0.001 0.000 0.774 32 A HN 2.106 nan 8.150 nan 0.000 0.481 33 G N -1.520 107.283 108.800 0.005 0.000 2.166 33 G HA2 -0.335 3.625 3.960 0.001 0.000 0.260 33 G HA3 -0.335 3.625 3.960 0.001 0.000 0.260 33 G C 1.087 175.990 174.900 0.006 0.000 0.986 33 G CA 1.245 46.348 45.100 0.005 0.000 0.683 33 G HN 1.538 nan 8.290 nan 0.000 0.527 34 V N -3.089 116.828 119.914 0.006 0.000 2.725 34 V HA 0.567 4.687 4.120 0.001 0.000 0.247 34 V C 1.463 177.562 176.094 0.008 0.000 1.058 34 V CA 1.019 63.323 62.300 0.007 0.000 1.080 34 V CB -0.120 31.707 31.823 0.005 0.000 0.713 34 V HN 0.460 nan 8.190 nan 0.000 0.465 35 L N 1.526 122.753 121.223 0.007 0.000 2.395 35 L HA 0.568 4.909 4.340 0.001 0.000 0.269 35 L C -0.162 176.710 176.870 0.003 0.000 1.133 35 L CA 0.312 55.155 54.840 0.005 0.000 0.812 35 L CB 1.001 43.063 42.059 0.004 0.000 1.125 35 L HN 0.556 nan 8.230 nan 0.000 0.452 36 E N 1.723 121.923 120.200 -0.001 0.000 2.383 36 E HA 0.270 4.621 4.350 0.001 0.000 0.275 36 E C -1.401 175.190 176.600 -0.015 0.000 0.918 36 E CA -0.858 55.540 56.400 -0.003 0.000 0.764 36 E CB 1.588 31.291 29.700 0.004 0.000 1.252 36 E HN 0.615 nan 8.360 nan 0.000 0.449 37 E N 0.539 120.729 120.200 -0.017 0.000 2.415 37 E HA 0.283 4.634 4.350 0.001 0.000 0.262 37 E C 0.487 177.060 176.600 -0.045 0.000 1.038 37 E CA 1.824 58.207 56.400 -0.029 0.000 0.921 37 E CB 0.615 30.302 29.700 -0.021 0.000 0.950 37 E HN 0.732 nan 8.360 nan 0.000 0.438 38 G N 2.817 111.570 108.800 -0.078 0.000 2.198 38 G HA2 -0.357 3.604 3.960 0.001 0.000 0.260 38 G HA3 -0.357 3.604 3.960 0.001 0.000 0.260 38 G C 0.132 174.914 174.900 -0.196 0.000 1.025 38 G CA 0.622 45.644 45.100 -0.129 0.000 0.769 38 G HN 0.535 nan 8.290 nan 0.000 0.507 39 Q N -1.152 118.547 119.800 -0.168 0.000 2.260 39 Q HA 0.637 4.977 4.340 0.001 0.000 0.242 39 Q C -0.245 175.612 176.000 -0.237 0.000 0.932 39 Q CA -0.748 54.983 55.803 -0.119 0.000 0.891 39 Q CB 0.663 29.382 28.738 -0.032 0.000 1.222 39 Q HN 0.362 nan 8.270 nan 0.000 0.453 40 Y N 0.951 121.256 120.300 0.008 0.000 2.488 40 Y HA 0.095 4.646 4.550 0.001 0.000 0.325 40 Y C 1.311 177.216 175.900 0.009 0.000 1.204 40 Y CA -0.533 57.572 58.100 0.008 0.000 1.229 40 Y CB 0.723 39.188 38.460 0.008 0.000 1.274 40 Y HN 0.743 nan 8.280 nan 0.000 0.493 41 N N 1.442 120.256 118.700 0.190 0.000 2.037 41 N HA -0.247 4.493 4.740 0.001 0.000 0.196 41 N C 1.600 177.163 175.510 0.087 0.000 1.034 41 N CA 2.329 55.442 53.050 0.104 0.000 0.861 41 N CB 0.034 38.574 38.487 0.090 0.000 1.039 41 N HN 0.812 nan 8.380 nan 0.000 0.427 42 R N 0.019 120.575 120.500 0.095 0.000 2.254 42 R HA 0.198 4.538 4.340 0.001 0.000 0.195 42 R C 1.693 178.027 176.300 0.057 0.000 0.957 42 R CA 0.308 56.444 56.100 0.060 0.000 1.024 42 R CB -0.190 30.133 30.300 0.038 0.000 0.952 42 R HN 0.186 nan 8.270 nan 0.000 0.484 43 E N 1.443 121.695 120.200 0.086 0.000 2.085 43 E HA -0.198 4.152 4.350 0.001 0.000 0.194 43 E C 1.889 178.522 176.600 0.054 0.000 0.994 43 E CA 1.454 57.900 56.400 0.076 0.000 0.801 43 E CB -0.091 29.680 29.700 0.118 0.000 0.743 43 E HN 0.346 nan 8.360 nan 0.000 0.453 44 L N 0.372 121.629 121.223 0.056 0.000 2.005 44 L HA -0.174 4.166 4.340 0.001 0.000 0.207 44 L C 2.477 179.363 176.870 0.027 0.000 1.072 44 L CA 1.248 56.109 54.840 0.036 0.000 0.744 44 L CB -0.336 41.743 42.059 0.033 0.000 0.895 44 L HN 0.127 nan 8.230 nan 0.000 0.433 45 A N -0.423 122.416 122.820 0.031 0.000 1.940 45 A HA -0.277 4.044 4.320 0.001 0.000 0.219 45 A C 2.017 179.611 177.584 0.017 0.000 1.176 45 A CA 1.983 54.034 52.037 0.023 0.000 0.631 45 A CB -0.536 18.480 19.000 0.027 0.000 0.814 45 A HN 0.564 nan 8.150 nan 0.000 0.446 46 E N -0.470 119.743 120.200 0.021 0.000 2.072 46 E HA -0.057 4.293 4.350 0.001 0.000 0.191 46 E C 2.344 178.951 176.600 0.012 0.000 0.985 46 E CA 0.911 57.320 56.400 0.016 0.000 0.801 46 E CB -0.277 29.434 29.700 0.018 0.000 0.750 46 E HN 0.619 nan 8.360 nan 0.000 0.452 47 A N 1.071 123.900 122.820 0.016 0.000 1.902 47 A HA -0.189 4.131 4.320 0.001 0.000 0.217 47 A C 2.160 179.747 177.584 0.005 0.000 1.181 47 A CA 1.178 53.222 52.037 0.012 0.000 0.623 47 A CB -0.622 18.387 19.000 0.015 0.000 0.818 47 A HN 0.162 nan 8.150 nan 0.000 0.443 48 I N -0.319 120.253 120.570 0.003 0.000 2.252 48 I HA -0.254 3.917 4.170 0.001 0.000 0.245 48 I C 2.929 179.037 176.117 -0.015 0.000 1.102 48 I CA 1.050 62.346 61.300 -0.006 0.000 1.385 48 I CB -0.413 37.582 38.000 -0.008 0.000 1.064 48 I HN 0.348 nan 8.210 nan 0.000 0.414 49 A N 0.846 123.659 122.820 -0.012 0.000 1.972 49 A HA -0.109 4.212 4.320 0.001 0.000 0.219 49 A C 2.546 180.123 177.584 -0.012 0.000 1.169 49 A CA 1.713 53.739 52.037 -0.018 0.000 0.635 49 A CB -0.665 18.331 19.000 -0.008 0.000 0.810 49 A HN 0.434 nan 8.150 nan 0.000 0.446 50 A N -0.167 122.651 122.820 -0.004 0.000 1.877 50 A HA -0.128 4.192 4.320 0.001 0.000 0.216 50 A C 1.995 179.579 177.584 -0.000 0.000 1.186 50 A CA 1.611 53.649 52.037 0.000 0.000 0.620 50 A CB -0.390 18.612 19.000 0.003 0.000 0.822 50 A HN 0.306 nan 8.150 nan 0.000 0.443 51 K N -0.420 119.978 120.400 -0.003 0.000 2.442 51 K HA -0.130 4.191 4.320 0.001 0.000 0.200 51 K C 1.645 178.243 176.600 -0.003 0.000 1.045 51 K CA 1.106 57.391 56.287 -0.002 0.000 0.937 51 K CB -0.464 32.033 32.500 -0.005 0.000 0.757 51 K HN 0.536 nan 8.250 nan 0.000 0.474 52 G N 1.264 110.058 108.800 -0.011 0.000 2.833 52 G HA2 -0.087 3.874 3.960 0.001 0.000 0.210 52 G HA3 -0.087 3.874 3.960 0.001 0.000 0.210 52 G C 0.231 175.140 174.900 0.015 0.000 1.139 52 G CA -0.284 44.807 45.100 -0.014 0.000 0.771 52 G HN 0.401 nan 8.290 nan 0.000 0.535 53 E N 1.221 121.430 120.200 0.015 0.000 1.979 53 E HA 0.461 4.812 4.350 0.001 0.000 0.285 53 E C 0.933 177.553 176.600 0.033 0.000 1.188 53 E CA -0.313 56.103 56.400 0.028 0.000 1.214 53 E CB 0.446 30.156 29.700 0.016 0.000 1.210 53 E HN 0.135 nan 8.360 nan 0.000 0.477 54 G N 1.374 110.209 108.800 0.058 0.000 3.411 54 G HA2 0.007 3.968 3.960 0.001 0.000 0.186 54 G HA3 0.007 3.968 3.960 0.001 0.000 0.186 54 G C 0.329 175.257 174.900 0.046 0.000 1.766 54 G CA -0.446 44.687 45.100 0.054 0.000 0.971 54 G HN 0.431 nan 8.290 nan 0.000 0.590 55 F N 0.072 119.933 119.950 -0.148 0.000 2.102 55 F HA -0.006 4.522 4.527 0.002 0.000 0.298 55 F C 2.382 178.052 175.800 -0.215 0.000 1.105 55 F CA 1.583 59.418 58.000 -0.276 0.000 1.239 55 F CB -0.298 38.406 39.000 -0.492 0.000 0.991 55 F HN 0.396 nan 8.300 nan 0.000 0.474 56 W N 0.850 122.092 121.300 -0.096 0.000 2.353 56 W HA -0.208 4.452 4.660 0.000 0.000 0.319 56 W C 2.996 179.465 176.519 -0.084 0.000 1.207 56 W CA 2.159 59.442 57.345 -0.103 0.000 1.291 56 W CB -1.314 28.220 29.460 0.123 0.000 1.159 56 W HN 0.113 nan 8.180 nan 0.000 0.478 57 T N -1.965 112.712 114.554 0.204 0.000 2.803 57 T HA -0.275 4.076 4.350 0.001 0.000 0.269 57 T C 1.615 176.321 174.700 0.011 0.000 1.052 57 T CA 2.223 64.391 62.100 0.114 0.000 1.136 57 T CB -1.191 67.721 68.868 0.073 0.000 0.864 57 T HN 0.271 nan 8.240 nan 0.000 0.467 58 T N 0.096 114.600 114.554 -0.083 0.000 2.770 58 T HA -0.078 4.272 4.350 0.001 0.000 0.263 58 T C 2.088 176.640 174.700 -0.247 0.000 1.039 58 T CA 0.836 62.852 62.100 -0.140 0.000 1.142 58 T CB -0.382 68.403 68.868 -0.137 0.000 0.868 58 T HN 0.313 nan 8.240 nan 0.000 0.435 59 Q N 0.571 120.085 119.800 -0.476 0.000 2.245 59 Q HA 0.195 4.535 4.340 0.001 0.000 0.201 59 Q C -0.365 175.139 176.000 -0.826 0.000 0.955 59 Q CA 0.633 55.970 55.803 -0.777 0.000 0.870 59 Q CB -0.077 27.889 28.738 -1.285 0.000 0.945 59 Q HN 0.629 nan 8.270 nan 0.000 0.461 60 F N 0.054 119.988 119.950 -0.027 0.000 2.577 60 F HA 0.318 4.845 4.527 -0.000 0.000 0.344 60 F C -1.796 174.028 175.800 0.039 0.000 1.145 60 F CA -2.657 55.361 58.000 0.031 0.000 0.996 60 F CB 1.742 40.793 39.000 0.085 0.000 1.248 60 F HN -0.193 nan 8.300 nan 0.000 0.447 61 P HA -0.200 nan 4.420 nan 0.000 0.216 61 P C 1.767 179.150 177.300 0.137 0.000 1.150 61 P CA 1.265 64.437 63.100 0.120 0.000 0.837 61 P CB 0.301 32.051 31.700 0.082 0.000 0.786 62 Q N -0.332 119.563 119.800 0.157 0.000 2.096 62 Q HA -0.205 4.136 4.340 0.001 0.000 0.208 62 Q C 1.930 178.026 176.000 0.160 0.000 0.993 62 Q CA 1.754 57.629 55.803 0.120 0.000 0.862 62 Q CB -0.568 28.213 28.738 0.072 0.000 0.915 62 Q HN 0.231 nan 8.270 nan 0.000 0.416 63 I N -0.777 119.925 120.570 0.220 0.000 2.617 63 I HA -0.082 4.088 4.170 0.001 0.000 0.256 63 I C 2.236 178.474 176.117 0.201 0.000 1.167 63 I CA 0.625 62.090 61.300 0.274 0.000 1.469 63 I CB -0.531 37.647 38.000 0.296 0.000 1.098 63 I HN 0.317 nan 8.210 nan 0.000 0.436 64 G N 1.051 109.945 108.800 0.156 0.000 2.469 64 G HA2 -0.356 3.604 3.960 0.001 0.000 0.219 64 G HA3 -0.356 3.604 3.960 0.001 0.000 0.219 64 G C 1.294 176.250 174.900 0.093 0.000 1.150 64 G CA 1.415 46.573 45.100 0.098 0.000 0.763 64 G HN 0.349 nan 8.290 nan 0.000 0.561 65 D N -0.566 119.906 120.400 0.119 0.000 2.084 65 D HA -0.156 4.484 4.640 0.001 0.000 0.196 65 D C 1.997 178.403 176.300 0.177 0.000 0.985 65 D CA 1.139 55.209 54.000 0.118 0.000 0.826 65 D CB -0.473 40.388 40.800 0.101 0.000 0.978 65 D HN 0.287 nan 8.370 nan 0.000 0.456 66 W N 1.829 123.128 121.300 -0.001 0.000 2.305 66 W HA -0.242 4.418 4.660 0.000 0.000 0.308 66 W C 2.023 178.541 176.519 -0.002 0.000 1.226 66 W CA 2.127 59.464 57.345 -0.013 0.000 1.253 66 W CB -1.358 28.081 29.460 -0.035 0.000 1.146 66 W HN 0.088 nan 8.180 nan 0.000 0.507 67 N N 0.163 118.852 118.700 -0.018 0.000 2.058 67 N HA -0.212 4.529 4.740 0.001 0.000 0.191 67 N C 1.756 177.236 175.510 -0.051 0.000 1.037 67 N CA 2.475 55.432 53.050 -0.154 0.000 0.848 67 N CB -0.635 37.788 38.487 -0.107 0.000 1.021 67 N HN 0.339 nan 8.380 nan 0.000 0.422 68 E N -0.477 119.731 120.200 0.012 0.000 2.153 68 E HA -0.156 4.194 4.350 0.001 0.000 0.194 68 E C 1.024 177.648 176.600 0.040 0.000 0.988 68 E CA 0.872 57.286 56.400 0.024 0.000 0.811 68 E CB -0.055 29.665 29.700 0.034 0.000 0.746 68 E HN 0.504 nan 8.360 nan 0.000 0.466 69 D N 0.609 121.055 120.400 0.077 0.000 2.075 69 D HA -0.142 4.498 4.640 0.001 0.000 0.196 69 D C 2.068 178.422 176.300 0.089 0.000 0.985 69 D CA 0.915 54.976 54.000 0.101 0.000 0.834 69 D CB -0.153 40.747 40.800 0.167 0.000 0.987 69 D HN 0.062 nan 8.370 nan 0.000 0.452 70 Q N 0.453 120.314 119.800 0.101 0.000 2.135 70 Q HA -0.075 4.265 4.340 0.001 0.000 0.204 70 Q C 2.126 178.133 176.000 0.012 0.000 0.981 70 Q CA 1.062 56.901 55.803 0.061 0.000 0.856 70 Q CB -0.454 28.285 28.738 0.001 0.000 0.902 70 Q HN 0.238 nan 8.270 nan 0.000 0.425 71 A N 0.664 123.477 122.820 -0.011 0.000 1.972 71 A HA -0.044 4.276 4.320 0.001 0.000 0.219 71 A C 2.244 179.834 177.584 0.011 0.000 1.169 71 A CA 1.717 53.749 52.037 -0.009 0.000 0.635 71 A CB -0.443 18.547 19.000 -0.016 0.000 0.810 71 A HN 0.354 nan 8.150 nan 0.000 0.446 72 A N -0.511 122.323 122.820 0.023 0.000 1.970 72 A HA 0.347 4.667 4.320 0.001 0.000 0.216 72 A C 2.393 179.995 177.584 0.029 0.000 1.170 72 A CA 1.550 53.603 52.037 0.028 0.000 0.645 72 A CB -0.686 18.333 19.000 0.032 0.000 0.816 72 A HN 0.868 nan 8.150 nan 0.000 0.447 73 A N -0.463 122.377 122.820 0.033 0.000 1.872 73 A HA 0.066 4.387 4.320 0.001 0.000 0.214 73 A C 2.029 179.628 177.584 0.024 0.000 1.187 73 A CA 1.475 53.531 52.037 0.032 0.000 0.614 73 A CB -0.609 18.416 19.000 0.042 0.000 0.826 73 A HN 0.511 nan 8.150 nan 0.000 0.442 74 L N -0.208 121.027 121.223 0.020 0.000 2.127 74 L HA -0.089 4.252 4.340 0.001 0.000 0.211 74 L C 2.588 179.467 176.870 0.014 0.000 1.089 74 L CA 1.934 56.782 54.840 0.012 0.000 0.757 74 L CB -0.487 41.575 42.059 0.004 0.000 0.899 74 L HN 0.360 nan 8.230 nan 0.000 0.434 75 A N -1.565 121.266 122.820 0.018 0.000 2.016 75 A HA -0.105 4.215 4.320 0.001 0.000 0.217 75 A C 1.912 179.511 177.584 0.025 0.000 1.162 75 A CA 1.266 53.316 52.037 0.022 0.000 0.662 75 A CB -0.448 18.568 19.000 0.027 0.000 0.812 75 A HN 0.436 nan 8.150 nan 0.000 0.450 76 D N 0.043 120.458 120.400 0.025 0.000 2.084 76 D HA -0.100 4.540 4.640 0.001 0.000 0.196 76 D C 2.158 178.471 176.300 0.022 0.000 0.985 76 D CA 0.987 55.002 54.000 0.025 0.000 0.826 76 D CB -0.352 40.463 40.800 0.024 0.000 0.978 76 D HN 0.373 nan 8.370 nan 0.000 0.456 77 R N 0.789 121.300 120.500 0.018 0.000 2.103 77 R HA -0.118 4.222 4.340 0.001 0.000 0.242 77 R C 2.272 178.583 176.300 0.018 0.000 1.142 77 R CA 1.305 57.414 56.100 0.015 0.000 0.960 77 R CB -0.350 29.955 30.300 0.008 0.000 0.858 77 R HN 0.105 nan 8.270 nan 0.000 0.439 78 A N 1.085 123.916 122.820 0.018 0.000 1.908 78 A HA -0.280 4.041 4.320 0.001 0.000 0.218 78 A C 2.130 179.726 177.584 0.019 0.000 1.181 78 A CA 1.691 53.739 52.037 0.018 0.000 0.627 78 A CB -0.506 18.503 19.000 0.016 0.000 0.818 78 A HN 0.439 nan 8.150 nan 0.000 0.445 79 Q N -0.153 119.660 119.800 0.021 0.000 2.083 79 Q HA -0.149 4.192 4.340 0.001 0.000 0.198 79 Q C 2.001 178.015 176.000 0.023 0.000 0.969 79 Q CA 2.409 58.225 55.803 0.021 0.000 0.838 79 Q CB -0.470 28.285 28.738 0.028 0.000 0.900 79 Q HN 0.708 nan 8.270 nan 0.000 0.436 80 T N -1.963 112.607 114.554 0.026 0.000 2.881 80 T HA -0.130 4.220 4.350 0.001 0.000 0.270 80 T C 1.919 176.640 174.700 0.035 0.000 1.068 80 T CA 1.136 63.253 62.100 0.029 0.000 1.131 80 T CB -0.804 68.081 68.868 0.028 0.000 0.871 80 T HN 0.369 nan 8.240 nan 0.000 0.479 81 c N 1.367 119.988 118.600 0.035 0.000 2.511 81 c HA 0.490 5.060 4.570 0.001 0.000 0.277 81 c C 2.288 176.401 174.090 0.038 0.000 1.451 81 c CA -0.120 56.235 56.329 0.043 0.000 1.735 81 c CB -1.725 40.810 42.510 0.042 0.000 1.704 81 c HN 0.931 nan 8.230 nan 0.000 0.571 82 G N 0.594 109.410 108.800 0.026 0.000 2.143 82 G HA2 -0.269 3.692 3.960 0.001 0.000 0.248 82 G HA3 -0.269 3.692 3.960 0.001 0.000 0.248 82 G C 0.562 175.464 174.900 0.004 0.000 0.991 82 G CA 0.494 45.602 45.100 0.015 0.000 0.689 82 G HN 0.543 nan 8.290 nan 0.000 0.522 83 L N -0.691 120.536 121.223 0.006 0.000 2.341 83 L HA 0.290 4.631 4.340 0.001 0.000 0.214 83 L C 1.341 178.197 176.870 -0.022 0.000 1.115 83 L CA 1.110 55.948 54.840 -0.002 0.000 0.820 83 L CB -0.247 41.817 42.059 0.008 0.000 0.944 83 L HN 0.421 nan 8.230 nan 0.000 0.452 84 V N -4.130 115.768 119.914 -0.026 0.000 3.078 84 V HA 0.440 4.561 4.120 0.001 0.000 0.311 84 V C -0.508 175.544 176.094 -0.070 0.000 1.138 84 V CA -1.410 60.856 62.300 -0.057 0.000 1.007 84 V CB 1.847 33.655 31.823 -0.025 0.000 1.045 84 V HN -0.038 nan 8.190 nan 0.000 0.432 85 K N 1.459 121.762 120.400 -0.162 0.000 2.202 85 K HA 0.693 5.013 4.320 0.001 0.000 0.264 85 K C 0.271 176.898 176.600 0.044 0.000 1.010 85 K CA 0.126 56.327 56.287 -0.143 0.000 0.940 85 K CB 1.321 33.563 32.500 -0.430 0.000 0.983 85 K HN 1.084 nan 8.250 nan 0.000 0.475 86 A N 2.581 125.459 122.820 0.098 0.000 2.477 86 A HA 0.024 4.344 4.320 0.001 0.000 0.246 86 A C -0.327 177.398 177.584 0.235 0.000 1.078 86 A CA -0.349 51.769 52.037 0.135 0.000 0.770 86 A CB 0.046 19.098 19.000 0.087 0.000 1.011 86 A HN 0.651 nan 8.150 nan 0.000 0.494 87 D N 1.256 121.758 120.400 0.171 0.000 2.478 87 D HA 0.352 4.992 4.640 0.001 0.000 0.234 87 D C 0.534 176.846 176.300 0.020 0.000 1.154 87 D CA 1.316 55.376 54.000 0.099 0.000 0.874 87 D CB 0.600 41.428 40.800 0.046 0.000 1.198 87 D HN 0.577 nan 8.370 nan 0.000 0.455 88 T N 0.000 114.490 114.554 -0.107 0.000 3.816 88 T HA 0.000 4.351 4.350 0.001 0.000 0.228 88 T CA 0.000 62.038 62.100 -0.103 0.000 1.349 88 T CB 0.000 68.823 68.868 -0.074 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658