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 2wdj_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.637 174.700 -0.105 0.000 1.109 3 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 3 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 4 A N 0.190 122.925 122.820 -0.141 0.000 1.372 4 A HA -0.191 4.129 4.320 0.000 0.000 0.212 4 A C 0.923 178.334 177.584 -0.290 0.000 0.540 4 A CA 1.153 53.025 52.037 -0.275 0.000 1.116 4 A CB -2.383 16.349 19.000 -0.446 0.000 1.461 4 A HN 1.334 nan 8.150 nan 0.000 0.720 5 Y N 1.284 121.583 120.300 -0.001 0.000 2.461 5 Y HA 0.170 4.720 4.550 0.000 0.000 0.277 5 Y C 1.509 177.413 175.900 0.007 0.000 1.182 5 Y CA 0.394 58.502 58.100 0.014 0.000 1.276 5 Y CB 0.371 38.839 38.460 0.013 0.000 1.087 5 Y HN 0.460 nan 8.280 nan 0.000 0.519 6 D N -0.842 119.600 120.400 0.070 0.000 2.354 6 D HA -0.032 4.608 4.640 0.000 0.000 0.209 6 D C 1.994 178.292 176.300 -0.003 0.000 1.015 6 D CA 0.587 54.596 54.000 0.015 0.000 0.867 6 D CB 0.495 41.261 40.800 -0.056 0.000 0.933 6 D HN 0.210 nan 8.370 nan 0.000 0.520 7 V N 1.089 121.012 119.914 0.015 0.000 2.407 7 V HA -0.061 4.059 4.120 0.000 0.000 0.245 7 V C 1.433 177.570 176.094 0.071 0.000 1.041 7 V CA 0.869 63.194 62.300 0.042 0.000 1.040 7 V CB 0.084 31.909 31.823 0.004 0.000 0.671 7 V HN 0.097 nan 8.190 nan 0.000 0.455 8 I N 1.084 121.684 120.570 0.050 0.000 2.276 8 I HA 0.149 4.320 4.170 0.000 0.000 0.290 8 I C 0.956 177.161 176.117 0.148 0.000 1.109 8 I CA -0.132 61.190 61.300 0.037 0.000 1.229 8 I CB 0.721 38.626 38.000 -0.160 0.000 1.452 8 I HN 0.197 nan 8.210 nan 0.000 0.497 9 L N 4.649 125.990 121.223 0.198 0.000 1.921 9 L HA -0.067 4.273 4.340 0.000 0.000 0.219 9 L C 1.311 178.336 176.870 0.260 0.000 1.081 9 L CA 1.385 56.353 54.840 0.215 0.000 0.771 9 L CB -0.491 41.702 42.059 0.224 0.000 0.888 9 L HN 0.666 nan 8.230 nan 0.000 0.433 10 A N -1.560 121.476 122.820 0.360 0.000 2.539 10 A HA 0.829 5.149 4.320 0.000 0.000 0.272 10 A C -2.574 175.284 177.584 0.456 0.000 1.286 10 A CA -0.971 51.295 52.037 0.382 0.000 0.792 10 A CB 1.142 20.364 19.000 0.370 0.000 1.355 10 A HN 0.100 nan 8.150 nan 0.000 0.472 11 P HA 0.480 nan 4.420 nan 0.000 0.294 11 P C 0.949 178.221 177.300 -0.046 0.000 1.297 11 P CA 0.488 63.699 63.100 0.185 0.000 1.025 11 P CB 1.453 33.289 31.700 0.226 0.000 1.457 12 V N -0.903 118.855 119.914 -0.261 0.000 2.313 12 V HA -0.342 3.778 4.120 0.000 0.000 0.243 12 V C 1.331 177.252 176.094 -0.288 0.000 0.999 12 V CA 1.969 64.048 62.300 -0.369 0.000 1.083 12 V CB -2.593 29.060 31.823 -0.283 0.000 0.738 12 V HN 0.598 nan 8.190 nan 0.000 0.510 13 L N 0.973 122.088 121.223 -0.180 0.000 3.573 13 L HA -0.098 4.242 4.340 0.000 0.000 0.578 13 L C -0.047 176.650 176.870 -0.288 0.000 1.299 13 L CA 0.457 55.243 54.840 -0.089 0.000 0.914 13 L CB -2.153 39.987 42.059 0.135 0.000 1.563 13 L HN 1.330 nan 8.230 nan 0.000 0.860 14 S N -3.098 112.117 115.700 -0.809 0.000 2.565 14 S HA 0.441 4.911 4.470 0.000 0.000 0.274 14 S C 0.369 174.486 174.600 -0.805 0.000 1.144 14 S CA -0.393 57.474 58.200 -0.554 0.000 0.849 14 S CB 2.083 65.074 63.200 -0.348 0.000 1.103 14 S HN 0.218 nan 8.310 nan 0.000 0.455 15 E N 1.939 121.923 120.200 -0.360 0.000 2.082 15 E HA -0.271 4.079 4.350 0.000 0.000 0.215 15 E C 1.717 178.141 176.600 -0.293 0.000 1.048 15 E CA 2.559 58.837 56.400 -0.202 0.000 0.869 15 E CB -0.259 29.385 29.700 -0.093 0.000 0.773 15 E HN 0.710 nan 8.360 nan 0.000 0.466 16 K N -0.631 119.593 120.400 -0.294 0.000 2.032 16 K HA -0.203 4.117 4.320 0.000 0.000 0.209 16 K C 2.071 178.427 176.600 -0.407 0.000 1.048 16 K CA 1.477 57.596 56.287 -0.280 0.000 0.927 16 K CB -0.418 31.947 32.500 -0.225 0.000 0.712 16 K HN 0.207 nan 8.250 nan 0.000 0.441 17 A N 0.836 123.321 122.820 -0.559 0.000 1.894 17 A HA -0.254 4.066 4.320 0.000 0.000 0.220 17 A C 2.058 179.110 177.584 -0.887 0.000 1.237 17 A CA 2.201 53.825 52.037 -0.688 0.000 0.660 17 A CB -1.346 17.168 19.000 -0.810 0.000 0.835 17 A HN 0.496 nan 8.150 nan 0.000 0.461 18 Y N -0.371 119.439 120.300 -0.818 0.000 2.165 18 Y HA -0.039 4.511 4.550 0.000 0.000 0.286 18 Y C 2.951 178.383 175.900 -0.781 0.000 1.155 18 Y CA 0.239 57.647 58.100 -1.153 0.000 1.164 18 Y CB -1.413 36.749 38.460 -0.497 0.000 0.978 18 Y HN 0.332 nan 8.280 nan 0.000 0.513 19 A N 0.348 122.989 122.820 -0.298 0.000 2.084 19 A HA -0.155 4.165 4.320 0.000 0.000 0.221 19 A C 2.542 180.005 177.584 -0.201 0.000 1.161 19 A CA 1.801 53.725 52.037 -0.187 0.000 0.653 19 A CB -1.379 17.532 19.000 -0.148 0.000 0.802 19 A HN 0.498 nan 8.150 nan 0.000 0.457 20 G N -2.257 106.353 108.800 -0.317 0.000 2.712 20 G HA2 0.054 4.014 3.960 0.000 0.000 0.212 20 G HA3 0.054 4.014 3.960 0.000 0.000 0.212 20 G C 1.230 176.037 174.900 -0.156 0.000 1.142 20 G CA 0.294 45.258 45.100 -0.227 0.000 0.789 20 G HN 0.561 nan 8.290 nan 0.000 0.535 21 F N 1.413 121.191 119.950 -0.287 0.000 2.307 21 F HA -0.100 4.427 4.527 -0.000 0.000 0.301 21 F C 2.968 178.622 175.800 -0.245 0.000 1.076 21 F CA 0.039 57.792 58.000 -0.413 0.000 1.383 21 F CB 0.139 38.990 39.000 -0.248 0.000 1.055 21 F HN 0.273 nan 8.300 nan 0.000 0.526 22 A N 0.407 123.249 122.820 0.037 0.000 1.829 22 A HA -0.170 4.150 4.320 0.000 0.000 0.216 22 A C 1.078 178.667 177.584 0.007 0.000 1.207 22 A CA 1.191 53.241 52.037 0.020 0.000 0.622 22 A CB -0.738 18.263 19.000 0.001 0.000 0.846 22 A HN 0.232 nan 8.150 nan 0.000 0.447 23 E N -1.187 119.006 120.200 -0.011 0.000 2.421 23 E HA 0.417 4.767 4.350 0.000 0.000 0.253 23 E C 1.036 177.641 176.600 0.008 0.000 1.277 23 E CA 0.439 56.842 56.400 0.004 0.000 0.968 23 E CB -0.028 29.670 29.700 -0.003 0.000 1.040 23 E HN 0.308 nan 8.360 nan 0.000 0.512 24 G N 0.449 109.287 108.800 0.063 0.000 3.352 24 G HA2 -0.079 3.881 3.960 0.000 0.000 0.236 24 G HA3 -0.079 3.881 3.960 0.000 0.000 0.236 24 G C -0.386 174.611 174.900 0.162 0.000 1.324 24 G CA -0.050 45.147 45.100 0.161 0.000 1.404 24 G HN 0.087 nan 8.290 nan 0.000 0.542 25 K N 1.034 121.425 120.400 -0.014 0.000 2.299 25 K HA 0.339 4.659 4.320 0.000 0.000 0.268 25 K C -1.317 175.214 176.600 -0.115 0.000 1.075 25 K CA -0.408 55.870 56.287 -0.015 0.000 0.936 25 K CB 0.937 33.405 32.500 -0.054 0.000 1.228 25 K HN 0.231 nan 8.250 nan 0.000 0.454 26 Y N 0.693 121.048 120.300 0.091 0.000 2.364 26 Y HA 0.206 4.756 4.550 -0.000 0.000 0.340 26 Y C 0.743 176.507 175.900 -0.226 0.000 0.975 26 Y CA -0.963 57.148 58.100 0.018 0.000 1.089 26 Y CB 1.952 40.395 38.460 -0.029 0.000 1.192 26 Y HN 0.438 nan 8.280 nan 0.000 0.454 27 T N 0.605 114.977 114.554 -0.303 0.000 2.824 27 T HA 0.801 5.151 4.350 0.000 0.000 0.280 27 T C -1.009 173.321 174.700 -0.618 0.000 0.995 27 T CA -0.577 61.312 62.100 -0.352 0.000 1.009 27 T CB 0.454 69.121 68.868 -0.334 0.000 0.955 27 T HN 0.283 nan 8.240 nan 0.000 0.452 28 F N 0.686 120.555 119.950 -0.136 0.000 2.576 28 F HA 0.523 5.050 4.527 -0.000 0.000 0.313 28 F C -0.492 175.253 175.800 -0.093 0.000 1.078 28 F CA -1.564 56.372 58.000 -0.106 0.000 0.921 28 F CB 1.608 40.591 39.000 -0.029 0.000 1.232 28 F HN 0.631 nan 8.300 nan 0.000 0.459 29 W N 3.781 125.212 121.300 0.218 0.000 2.485 29 W HA 0.523 5.183 4.660 0.000 0.000 0.315 29 W C -0.168 176.435 176.519 0.139 0.000 1.304 29 W CA -0.676 56.745 57.345 0.126 0.000 1.345 29 W CB 0.795 30.316 29.460 0.102 0.000 1.368 29 W HN 0.355 nan 8.180 nan 0.000 0.497 30 V N 0.903 121.032 119.914 0.358 0.000 3.093 30 V HA 0.420 4.540 4.120 0.000 0.000 0.320 30 V C -0.153 176.066 176.094 0.207 0.000 1.093 30 V CA -1.253 61.183 62.300 0.226 0.000 1.016 30 V CB 1.240 33.144 31.823 0.135 0.000 1.096 30 V HN 0.439 nan 8.190 nan 0.000 0.452 31 H N 3.951 123.064 119.070 0.071 0.000 3.046 31 H HA 0.288 4.844 4.556 0.000 0.000 0.303 31 H C -1.587 173.756 175.328 0.025 0.000 1.002 31 H CA -1.173 54.903 56.048 0.046 0.000 1.460 31 H CB 1.193 30.975 29.762 0.033 0.000 1.493 31 H HN 0.521 nan 8.280 nan 0.000 0.559 32 P HA -0.225 nan 4.420 nan 0.000 0.218 32 P C 0.467 177.601 177.300 -0.277 0.000 1.146 32 P CA 1.379 64.309 63.100 -0.284 0.000 0.820 32 P CB 0.417 32.000 31.700 -0.194 0.000 0.778 33 K N -0.881 119.215 120.400 -0.507 0.000 2.404 33 K HA 0.262 4.582 4.320 0.000 0.000 0.194 33 K C 1.342 177.924 176.600 -0.031 0.000 1.023 33 K CA -0.147 56.014 56.287 -0.211 0.000 1.094 33 K CB -0.076 32.315 32.500 -0.182 0.000 0.841 33 K HN 0.102 nan 8.250 nan 0.000 0.523 34 A N 1.242 124.057 122.820 -0.009 0.000 2.433 34 A HA 0.199 4.519 4.320 0.000 0.000 0.250 34 A C 0.266 177.868 177.584 0.030 0.000 1.113 34 A CA 0.454 52.530 52.037 0.065 0.000 0.794 34 A CB 0.156 19.198 19.000 0.070 0.000 1.067 34 A HN 0.174 nan 8.150 nan 0.000 0.510 35 T N -0.064 114.507 114.554 0.029 0.000 2.916 35 T HA 0.356 4.706 4.350 0.000 0.000 0.292 35 T C 0.918 175.626 174.700 0.014 0.000 1.055 35 T CA -0.841 61.273 62.100 0.022 0.000 1.009 35 T CB 1.717 70.597 68.868 0.021 0.000 1.118 35 T HN 0.583 nan 8.240 nan 0.000 0.497 36 K N 0.872 121.280 120.400 0.015 0.000 2.113 36 K HA -0.109 4.211 4.320 0.000 0.000 0.208 36 K C 1.994 178.597 176.600 0.004 0.000 1.047 36 K CA 1.613 57.907 56.287 0.011 0.000 0.928 36 K CB -0.401 32.107 32.500 0.014 0.000 0.716 36 K HN 0.519 nan 8.250 nan 0.000 0.446 37 T N 0.797 115.354 114.554 0.004 0.000 2.978 37 T HA -0.073 4.277 4.350 0.000 0.000 0.262 37 T C 1.804 176.499 174.700 -0.009 0.000 1.063 37 T CA 0.802 62.901 62.100 -0.002 0.000 1.140 37 T CB 0.089 68.958 68.868 0.000 0.000 0.886 37 T HN 0.352 nan 8.240 nan 0.000 0.470 38 E N 0.508 120.706 120.200 -0.003 0.000 2.106 38 E HA -0.111 4.239 4.350 0.000 0.000 0.192 38 E C 1.908 178.494 176.600 -0.023 0.000 0.984 38 E CA 0.693 57.088 56.400 -0.008 0.000 0.806 38 E CB 0.009 29.715 29.700 0.010 0.000 0.750 38 E HN 0.244 nan 8.360 nan 0.000 0.458 39 I N 1.856 122.415 120.570 -0.019 0.000 2.045 39 I HA -0.338 3.832 4.170 0.000 0.000 0.233 39 I C 2.553 178.629 176.117 -0.069 0.000 1.048 39 I CA 1.696 62.970 61.300 -0.043 0.000 1.313 39 I CB -1.427 36.559 38.000 -0.024 0.000 1.043 39 I HN 0.220 nan 8.210 nan 0.000 0.393 40 K N 1.333 121.705 120.400 -0.046 0.000 2.066 40 K HA -0.300 4.020 4.320 0.000 0.000 0.221 40 K C 1.762 178.329 176.600 -0.056 0.000 1.056 40 K CA 2.673 58.932 56.287 -0.046 0.000 0.950 40 K CB -0.430 32.057 32.500 -0.021 0.000 0.726 40 K HN 0.453 nan 8.250 nan 0.000 0.456 41 N N 0.123 118.795 118.700 -0.046 0.000 2.000 41 N HA -0.226 4.514 4.740 0.000 0.000 0.198 41 N C 2.020 177.491 175.510 -0.065 0.000 1.057 41 N CA 1.334 54.355 53.050 -0.048 0.000 0.858 41 N CB -0.394 38.066 38.487 -0.046 0.000 1.057 41 N HN 0.415 nan 8.380 nan 0.000 0.423 42 A N 1.170 123.941 122.820 -0.083 0.000 1.958 42 A HA -0.185 4.135 4.320 0.000 0.000 0.221 42 A C 2.475 180.009 177.584 -0.083 0.000 1.178 42 A CA 1.628 53.606 52.037 -0.097 0.000 0.642 42 A CB -1.040 17.902 19.000 -0.096 0.000 0.816 42 A HN 0.161 nan 8.150 nan 0.000 0.453 43 V N -0.084 119.734 119.914 -0.159 0.000 2.220 43 V HA -0.313 3.807 4.120 0.000 0.000 0.246 43 V C 2.409 178.461 176.094 -0.071 0.000 1.049 43 V CA 2.390 64.529 62.300 -0.268 0.000 1.003 43 V CB -1.039 30.604 31.823 -0.299 0.000 0.634 43 V HN 0.683 nan 8.190 nan 0.000 0.444 44 E N 0.643 120.818 120.200 -0.042 0.000 2.026 44 E HA -0.254 4.096 4.350 0.000 0.000 0.206 44 E C 1.815 178.450 176.600 0.059 0.000 1.028 44 E CA 2.000 58.408 56.400 0.013 0.000 0.845 44 E CB -0.648 29.050 29.700 -0.003 0.000 0.772 44 E HN 0.733 nan 8.360 nan 0.000 0.462 45 T N -1.986 112.585 114.554 0.028 0.000 3.920 45 T HA 0.262 4.612 4.350 0.000 0.000 0.254 45 T C 0.477 175.247 174.700 0.116 0.000 1.059 45 T CA 0.434 62.553 62.100 0.032 0.000 0.960 45 T CB -0.041 68.802 68.868 -0.042 0.000 1.120 45 T HN 0.296 nan 8.240 nan 0.000 0.629 46 A N -0.024 122.936 122.820 0.233 0.000 1.626 46 A HA 0.446 4.766 4.320 0.000 0.000 0.201 46 A C 0.856 178.568 177.584 0.214 0.000 1.920 46 A CA -0.319 51.951 52.037 0.389 0.000 1.499 46 A CB -0.100 19.276 19.000 0.626 0.000 1.498 46 A HN 0.449 nan 8.150 nan 0.000 0.333 47 F N 1.422 121.365 119.950 -0.011 0.000 2.653 47 F HA 0.367 4.894 4.527 0.000 0.000 0.304 47 F C 0.304 176.078 175.800 -0.044 0.000 1.092 47 F CA -0.317 57.656 58.000 -0.045 0.000 1.279 47 F CB -0.032 38.915 39.000 -0.088 0.000 1.044 47 F HN 0.087 nan 8.300 nan 0.000 0.564 48 K N 1.261 121.746 120.400 0.141 0.000 4.116 48 K HA -0.115 4.205 4.320 0.000 0.000 0.277 48 K C -0.721 175.912 176.600 0.055 0.000 0.835 48 K CA 0.464 56.794 56.287 0.071 0.000 0.740 48 K CB -1.405 31.117 32.500 0.036 0.000 1.714 48 K HN 0.215 nan 8.250 nan 0.000 0.433 49 V N -2.537 117.409 119.914 0.052 0.000 3.181 49 V HA 0.493 4.613 4.120 0.000 0.000 0.308 49 V C -0.454 175.651 176.094 0.018 0.000 1.214 49 V CA -1.266 61.051 62.300 0.029 0.000 1.053 49 V CB 2.208 34.041 31.823 0.016 0.000 1.069 49 V HN 0.281 nan 8.190 nan 0.000 0.441 50 K N 1.083 121.494 120.400 0.018 0.000 2.240 50 K HA 0.708 5.028 4.320 0.000 0.000 0.271 50 K C -1.240 175.373 176.600 0.020 0.000 1.018 50 K CA -0.460 55.837 56.287 0.016 0.000 0.874 50 K CB 1.631 34.142 32.500 0.019 0.000 1.098 50 K HN 0.672 nan 8.250 nan 0.000 0.458 51 V N 4.642 124.564 119.914 0.013 0.000 2.539 51 V HA 0.177 4.297 4.120 0.000 0.000 0.292 51 V C 0.744 176.851 176.094 0.023 0.000 1.045 51 V CA -0.600 61.712 62.300 0.021 0.000 0.945 51 V CB 1.485 33.312 31.823 0.006 0.000 0.993 51 V HN 0.724 nan 8.190 nan 0.000 0.464 52 V N 1.906 121.839 119.914 0.032 0.000 3.612 52 V HA 0.332 4.452 4.120 0.000 0.000 0.268 52 V C 0.321 176.430 176.094 0.025 0.000 1.365 52 V CA 0.242 62.558 62.300 0.026 0.000 1.044 52 V CB -0.069 31.771 31.823 0.029 0.000 0.820 52 V HN 0.893 nan 8.190 nan 0.000 0.444 53 K N 0.773 121.191 120.400 0.031 0.000 2.542 53 K HA 0.678 4.998 4.320 0.000 0.000 0.259 53 K C -2.293 174.327 176.600 0.033 0.000 0.932 53 K CA -0.379 55.924 56.287 0.027 0.000 0.820 53 K CB 3.190 35.706 32.500 0.026 0.000 1.345 53 K HN -0.079 nan 8.250 nan 0.000 0.432 54 V N 2.933 122.862 119.914 0.026 0.000 2.623 54 V HA 0.408 4.528 4.120 0.000 0.000 0.304 54 V C -0.954 175.153 176.094 0.022 0.000 1.054 54 V CA -0.896 61.421 62.300 0.029 0.000 0.882 54 V CB 1.860 33.696 31.823 0.021 0.000 1.002 54 V HN 0.865 nan 8.190 nan 0.000 0.424 55 N N 1.904 120.617 118.700 0.021 0.000 2.269 55 N HA 0.806 5.546 4.740 0.000 0.000 0.304 55 N C -0.683 174.833 175.510 0.010 0.000 1.072 55 N CA -0.595 52.463 53.050 0.013 0.000 0.802 55 N CB 2.797 41.286 38.487 0.004 0.000 1.348 55 N HN 0.817 nan 8.380 nan 0.000 0.484 56 T N -0.842 113.719 114.554 0.012 0.000 2.907 56 T HA 0.760 5.110 4.350 0.000 0.000 0.290 56 T C -1.196 173.514 174.700 0.016 0.000 1.066 56 T CA -0.808 61.294 62.100 0.004 0.000 1.012 56 T CB 1.585 70.451 68.868 -0.003 0.000 1.184 56 T HN 0.346 nan 8.240 nan 0.000 0.522 57 L N -1.164 120.060 121.223 0.002 0.000 2.830 57 L HA 0.426 4.766 4.340 0.000 0.000 0.259 57 L C -1.184 175.706 176.870 0.035 0.000 0.926 57 L CA -0.742 54.133 54.840 0.058 0.000 0.993 57 L CB 0.159 42.248 42.059 0.049 0.000 1.589 57 L HN 0.952 nan 8.230 nan 0.000 0.460 58 H N 1.584 120.687 119.070 0.055 0.000 2.679 58 H HA 0.613 5.169 4.556 -0.000 0.000 0.369 58 H C -0.600 174.782 175.328 0.091 0.000 1.178 58 H CA -0.137 55.952 56.048 0.069 0.000 1.419 58 H CB 2.645 32.429 29.762 0.036 0.000 1.458 58 H HN 0.481 nan 8.280 nan 0.000 0.605 59 V N 3.501 123.536 119.914 0.201 0.000 2.398 59 V HA 0.114 4.234 4.120 0.000 0.000 0.282 59 V C 0.307 176.465 176.094 0.106 0.000 1.014 59 V CA -0.637 61.767 62.300 0.172 0.000 0.838 59 V CB 1.308 33.296 31.823 0.275 0.000 1.018 59 V HN 0.635 nan 8.190 nan 0.000 0.432 60 R N 3.233 123.785 120.500 0.086 0.000 2.446 60 R HA 0.278 4.618 4.340 0.000 0.000 0.314 60 R C 0.836 177.153 176.300 0.027 0.000 1.003 60 R CA 0.259 56.389 56.100 0.050 0.000 1.018 60 R CB 0.504 30.827 30.300 0.039 0.000 0.945 60 R HN 0.886 nan 8.270 nan 0.000 0.419 61 G N 4.579 113.382 108.800 0.005 0.000 2.334 61 G HA2 -0.020 3.940 3.960 0.000 0.000 0.261 61 G HA3 -0.020 3.940 3.960 0.000 0.000 0.261 61 G C -0.431 174.467 174.900 -0.004 0.000 1.257 61 G CA -0.433 44.658 45.100 -0.015 0.000 0.935 61 G HN 0.597 nan 8.290 nan 0.000 0.480 62 K N 1.527 121.927 120.400 -0.001 0.000 2.485 62 K HA 0.063 4.383 4.320 0.000 0.000 0.277 62 K C 0.638 177.239 176.600 0.001 0.000 0.990 62 K CA 0.317 56.606 56.287 0.004 0.000 0.994 62 K CB 0.690 33.194 32.500 0.007 0.000 0.906 62 K HN 0.701 nan 8.250 nan 0.000 0.488 63 K N 2.491 122.894 120.400 0.005 0.000 2.201 63 K HA 0.278 4.598 4.320 0.000 0.000 0.278 63 K C -0.536 176.069 176.600 0.008 0.000 1.027 63 K CA -0.550 55.740 56.287 0.006 0.000 0.909 63 K CB 1.360 33.864 32.500 0.007 0.000 1.062 63 K HN 0.302 nan 8.250 nan 0.000 0.465 64 K N 1.459 121.865 120.400 0.010 0.000 2.279 64 K HA 0.479 4.799 4.320 0.000 0.000 0.238 64 K C -1.095 175.518 176.600 0.022 0.000 1.084 64 K CA -1.320 54.975 56.287 0.014 0.000 0.885 64 K CB 2.002 34.509 32.500 0.012 0.000 1.319 64 K HN 0.664 nan 8.250 nan 0.000 0.494 65 R N 1.177 121.693 120.500 0.027 0.000 2.561 65 R HA 0.328 4.668 4.340 0.000 0.000 0.266 65 R C -2.082 174.247 176.300 0.048 0.000 1.091 65 R CA -0.587 55.537 56.100 0.040 0.000 0.927 65 R CB 1.070 31.388 30.300 0.029 0.000 1.240 65 R HN 0.584 nan 8.270 nan 0.000 0.449 66 L N 5.883 127.153 121.223 0.078 0.000 2.324 66 L HA 0.536 4.876 4.340 0.000 0.000 0.274 66 L C 0.399 177.349 176.870 0.132 0.000 1.012 66 L CA 0.692 55.583 54.840 0.085 0.000 0.859 66 L CB 0.957 43.060 42.059 0.074 0.000 1.224 66 L HN 1.070 nan 8.230 nan 0.000 0.429 67 G N 4.680 113.531 108.800 0.083 0.000 2.531 67 G HA2 -0.431 3.529 3.960 0.000 0.000 0.274 67 G HA3 -0.431 3.529 3.960 0.000 0.000 0.274 67 G C 0.444 175.349 174.900 0.007 0.000 1.159 67 G CA 0.604 45.746 45.100 0.070 0.000 0.969 67 G HN 0.970 nan 8.290 nan 0.000 0.554 68 R N -0.309 120.136 120.500 -0.093 0.000 2.240 68 R HA 0.300 4.640 4.340 0.000 0.000 0.203 68 R C 0.826 176.923 176.300 -0.337 0.000 1.011 68 R CA 1.111 57.052 56.100 -0.265 0.000 1.007 68 R CB -0.356 29.700 30.300 -0.408 0.000 0.911 68 R HN 0.517 nan 8.270 nan 0.000 0.468 69 Y N 1.285 121.585 120.300 -0.001 0.000 2.436 69 Y HA 0.290 4.840 4.550 -0.000 0.000 0.343 69 Y C 0.107 176.006 175.900 -0.002 0.000 1.008 69 Y CA -0.902 57.197 58.100 -0.001 0.000 1.241 69 Y CB 0.657 39.116 38.460 -0.001 0.000 1.153 69 Y HN 0.003 nan 8.280 nan 0.000 0.521 70 L N 3.427 124.708 121.223 0.097 0.000 2.322 70 L HA 0.894 5.234 4.340 0.000 0.000 0.279 70 L C 0.261 177.167 176.870 0.061 0.000 1.036 70 L CA -0.070 54.805 54.840 0.058 0.000 0.807 70 L CB 1.243 43.314 42.059 0.021 0.000 1.226 70 L HN 0.829 nan 8.230 nan 0.000 0.433 71 G N 2.884 111.711 108.800 0.044 0.000 2.682 71 G HA2 0.543 4.503 3.960 0.000 0.000 0.303 71 G HA3 0.543 4.503 3.960 0.000 0.000 0.303 71 G C -1.967 172.944 174.900 0.018 0.000 1.341 71 G CA -0.568 44.551 45.100 0.032 0.000 0.784 71 G HN 0.400 nan 8.290 nan 0.000 0.497 72 K N -0.480 119.926 120.400 0.010 0.000 2.444 72 K HA 0.709 5.029 4.320 0.000 0.000 0.252 72 K C -0.434 176.162 176.600 -0.006 0.000 0.993 72 K CA -0.716 55.573 56.287 0.003 0.000 0.847 72 K CB 2.058 34.559 32.500 0.002 0.000 1.340 72 K HN 0.420 nan 8.250 nan 0.000 0.446 73 R N 1.549 122.041 120.500 -0.014 0.000 2.532 73 R HA 0.427 4.767 4.340 0.000 0.000 0.295 73 R C -2.216 174.060 176.300 -0.040 0.000 0.968 73 R CA -2.028 54.054 56.100 -0.030 0.000 0.916 73 R CB 0.979 31.256 30.300 -0.037 0.000 1.124 73 R HN 0.492 nan 8.270 nan 0.000 0.463 74 P HA -0.106 nan 4.420 nan 0.000 0.264 74 P C -1.011 176.246 177.300 -0.073 0.000 1.179 74 P CA 0.352 63.417 63.100 -0.057 0.000 0.763 74 P CB 0.511 32.169 31.700 -0.070 0.000 0.806 75 D N 2.502 122.877 120.400 -0.041 0.000 2.304 75 D HA 0.403 5.043 4.640 0.000 0.000 0.247 75 D C 0.435 176.706 176.300 -0.048 0.000 1.089 75 D CA 0.129 54.116 54.000 -0.022 0.000 0.910 75 D CB 0.622 41.438 40.800 0.027 0.000 1.199 75 D HN 0.242 nan 8.370 nan 0.000 0.426 76 R N 0.642 121.113 120.500 -0.049 0.000 2.867 76 R HA 0.572 4.912 4.340 0.000 0.000 0.268 76 R C -0.743 175.584 176.300 0.044 0.000 1.014 76 R CA -1.053 55.009 56.100 -0.063 0.000 0.946 76 R CB 1.476 31.584 30.300 -0.319 0.000 1.208 76 R HN 0.213 nan 8.270 nan 0.000 0.477 77 K N 1.393 121.818 120.400 0.042 0.000 2.345 77 K HA 0.402 4.722 4.320 0.000 0.000 0.255 77 K C -1.318 175.396 176.600 0.191 0.000 0.934 77 K CA -0.799 55.443 56.287 -0.075 0.000 0.801 77 K CB 1.139 33.440 32.500 -0.332 0.000 1.137 77 K HN 0.674 nan 8.250 nan 0.000 0.424 78 K N 2.020 122.511 120.400 0.151 0.000 2.378 78 K HA 0.721 5.041 4.320 0.000 0.000 0.252 78 K C -1.473 175.118 176.600 -0.015 0.000 0.931 78 K CA -0.952 55.382 56.287 0.078 0.000 0.794 78 K CB 2.111 34.459 32.500 -0.255 0.000 1.181 78 K HN 0.468 nan 8.250 nan 0.000 0.425 79 A N 3.644 126.472 122.820 0.012 0.000 2.354 79 A HA 0.683 5.003 4.320 0.000 0.000 0.321 79 A C -0.986 176.618 177.584 0.034 0.000 1.125 79 A CA -1.047 51.007 52.037 0.028 0.000 0.799 79 A CB 1.226 20.265 19.000 0.065 0.000 1.293 79 A HN 0.866 nan 8.150 nan 0.000 0.452 80 I N 2.283 122.872 120.570 0.032 0.000 2.476 80 I HA 0.536 4.706 4.170 0.000 0.000 0.281 80 I C -0.947 175.220 176.117 0.084 0.000 1.040 80 I CA -0.565 60.755 61.300 0.034 0.000 1.094 80 I CB 1.035 39.005 38.000 -0.050 0.000 1.219 80 I HN 0.543 nan 8.210 nan 0.000 0.450 81 V N 4.420 124.437 119.914 0.171 0.000 2.743 81 V HA 0.591 4.711 4.120 0.000 0.000 0.301 81 V C -0.244 175.954 176.094 0.173 0.000 1.057 81 V CA -0.604 61.789 62.300 0.154 0.000 1.006 81 V CB 1.461 33.377 31.823 0.155 0.000 1.024 81 V HN 0.879 nan 8.190 nan 0.000 0.473 82 Q N 2.623 122.496 119.800 0.121 0.000 2.394 82 Q HA 0.569 4.909 4.340 0.000 0.000 0.259 82 Q C -0.711 175.357 176.000 0.114 0.000 1.021 82 Q CA -0.578 55.298 55.803 0.122 0.000 0.805 82 Q CB 1.504 30.286 28.738 0.073 0.000 1.226 82 Q HN 1.043 nan 8.270 nan 0.000 0.476 83 V N 2.025 122.033 119.914 0.157 0.000 2.614 83 V HA 0.712 4.832 4.120 0.000 0.000 0.291 83 V C 0.583 176.731 176.094 0.089 0.000 1.049 83 V CA -0.670 61.696 62.300 0.111 0.000 1.038 83 V CB 0.424 32.322 31.823 0.125 0.000 0.980 83 V HN 0.909 nan 8.190 nan 0.000 0.481 84 A N 6.649 129.505 122.820 0.059 0.000 2.609 84 A HA 0.295 4.615 4.320 0.000 0.000 0.232 84 A C -1.271 176.345 177.584 0.054 0.000 1.041 84 A CA -0.379 51.687 52.037 0.047 0.000 0.753 84 A CB -0.854 18.166 19.000 0.034 0.000 0.966 84 A HN 0.956 nan 8.150 nan 0.000 0.510 85 P HA 0.018 nan 4.420 nan 0.000 0.266 85 P C 1.130 178.456 177.300 0.044 0.000 1.180 85 P CA 1.508 64.635 63.100 0.044 0.000 0.765 85 P CB 0.360 32.080 31.700 0.033 0.000 0.806 86 G N 1.628 110.456 108.800 0.047 0.000 2.550 86 G HA2 -0.279 3.681 3.960 0.000 0.000 0.233 86 G HA3 -0.279 3.681 3.960 0.000 0.000 0.233 86 G C 0.448 175.378 174.900 0.051 0.000 1.170 86 G CA 0.284 45.410 45.100 0.043 0.000 0.693 86 G HN 0.640 nan 8.290 nan 0.000 0.512 87 Q N 0.918 120.751 119.800 0.055 0.000 2.841 87 Q HA 0.509 4.849 4.340 0.000 0.000 0.198 87 Q C 0.444 176.495 176.000 0.084 0.000 1.135 87 Q CA 0.916 56.752 55.803 0.055 0.000 1.167 87 Q CB 0.247 29.012 28.738 0.046 0.000 1.288 87 Q HN 0.788 nan 8.270 nan 0.000 0.670 88 K N -1.371 119.067 120.400 0.063 0.000 2.703 88 K HA 0.391 4.711 4.320 0.000 0.000 0.285 88 K C -1.597 174.973 176.600 -0.049 0.000 1.014 88 K CA -0.646 55.694 56.287 0.088 0.000 0.858 88 K CB 0.419 32.998 32.500 0.131 0.000 1.467 88 K HN 0.417 nan 8.250 nan 0.000 0.383 89 I N 2.576 122.997 120.570 -0.247 0.000 2.321 89 I HA 0.119 4.289 4.170 0.000 0.000 0.291 89 I C 0.888 176.940 176.117 -0.107 0.000 0.998 89 I CA -0.664 60.481 61.300 -0.257 0.000 1.227 89 I CB 1.560 39.232 38.000 -0.546 0.000 1.368 89 I HN 0.668 nan 8.210 nan 0.000 0.466 90 E N 4.449 124.625 120.200 -0.041 0.000 2.046 90 E HA -0.143 4.207 4.350 0.000 0.000 0.190 90 E C 2.203 178.790 176.600 -0.022 0.000 0.982 90 E CA 1.263 57.645 56.400 -0.029 0.000 0.800 90 E CB -0.250 29.432 29.700 -0.031 0.000 0.756 90 E HN 0.799 nan 8.360 nan 0.000 0.449 91 A N 1.480 124.297 122.820 -0.005 0.000 1.940 91 A HA -0.216 4.104 4.320 0.000 0.000 0.221 91 A C 2.294 179.915 177.584 0.062 0.000 1.190 91 A CA 1.760 53.814 52.037 0.027 0.000 0.647 91 A CB -0.766 18.262 19.000 0.047 0.000 0.821 91 A HN 0.242 nan 8.150 nan 0.000 0.457 92 L N -1.381 119.872 121.223 0.051 0.000 2.477 92 L HA 0.053 4.393 4.340 0.000 0.000 0.220 92 L C 1.721 178.442 176.870 -0.249 0.000 1.106 92 L CA 0.185 55.010 54.840 -0.025 0.000 0.851 92 L CB -0.413 41.646 42.059 -0.001 0.000 0.994 92 L HN 0.238 nan 8.230 nan 0.000 0.462 93 E N 0.972 121.064 120.200 -0.180 0.000 2.510 93 E HA -0.077 4.273 4.350 0.000 0.000 0.202 93 E C 1.584 178.136 176.600 -0.081 0.000 1.072 93 E CA 0.743 57.038 56.400 -0.175 0.000 0.883 93 E CB 0.188 29.851 29.700 -0.062 0.000 0.818 93 E HN 0.530 nan 8.360 nan 0.000 0.548 94 G N -0.042 108.727 108.800 -0.050 0.000 2.805 94 G HA2 0.413 4.373 3.960 0.000 0.000 0.214 94 G HA3 0.413 4.373 3.960 0.000 0.000 0.214 94 G C 0.529 175.415 174.900 -0.024 0.000 1.220 94 G CA 0.876 45.962 45.100 -0.023 0.000 0.854 94 G HN 0.336 nan 8.290 nan 0.000 0.623 95 L N 0.000 121.227 121.223 0.007 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502