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 2j55_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.270 176.300 -0.050 0.000 2.045 1 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 1 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 2 K N -0.300 120.042 120.400 -0.097 0.000 2.438 2 K HA 0.685 5.005 4.320 0.000 0.000 0.205 2 K C -0.588 175.835 176.600 -0.295 0.000 1.033 2 K CA 0.118 56.337 56.287 -0.112 0.000 1.089 2 K CB 1.725 34.237 32.500 0.020 0.000 0.857 2 K HN 0.575 nan 8.250 nan 0.000 0.522 3 A N 0.807 123.423 122.820 -0.341 0.000 2.515 3 A HA 0.535 4.855 4.320 0.000 0.000 0.292 3 A C -1.089 176.281 177.584 -0.357 0.000 1.065 3 A CA -0.573 51.183 52.037 -0.468 0.000 0.641 3 A CB 1.309 19.761 19.000 -0.914 0.000 1.306 3 A HN 0.047 nan 8.150 nan 0.000 0.441 4 T N -1.352 112.994 114.554 -0.348 0.000 2.864 4 T HA 0.726 5.076 4.350 0.000 0.000 0.299 4 T C -1.073 173.476 174.700 -0.251 0.000 1.166 4 T CA -0.466 61.489 62.100 -0.240 0.000 1.007 4 T CB 1.012 69.788 68.868 -0.153 0.000 1.219 4 T HN 1.234 nan 8.240 nan 0.000 0.506 5 I N 2.096 122.557 120.570 -0.180 0.000 2.354 5 I HA 0.394 4.564 4.170 0.000 0.000 0.286 5 I C -1.911 174.132 176.117 -0.124 0.000 1.007 5 I CA -2.383 58.816 61.300 -0.169 0.000 1.167 5 I CB 1.126 39.069 38.000 -0.095 0.000 1.320 5 I HN 0.445 nan 8.210 nan 0.000 0.458 6 P HA -0.114 nan 4.420 nan 0.000 0.201 6 P C 0.402 177.665 177.300 -0.061 0.000 1.046 6 P CA 1.069 64.107 63.100 -0.103 0.000 0.942 6 P CB 0.110 31.745 31.700 -0.108 0.000 0.733 7 S N -0.683 115.007 115.700 -0.016 0.000 2.580 7 S HA 0.034 4.504 4.470 0.000 0.000 0.274 7 S C 1.224 175.905 174.600 0.134 0.000 1.329 7 S CA -0.331 57.926 58.200 0.094 0.000 1.036 7 S CB 0.871 64.244 63.200 0.288 0.000 0.919 7 S HN 0.165 nan 8.310 nan 0.000 0.515 8 E N 1.073 121.357 120.200 0.140 0.000 2.060 8 E HA -0.025 4.325 4.350 0.000 0.000 0.189 8 E C 0.423 177.165 176.600 0.237 0.000 0.974 8 E CA 0.401 56.898 56.400 0.162 0.000 0.808 8 E CB 0.247 29.993 29.700 0.077 0.000 0.768 8 E HN 0.650 nan 8.360 nan 0.000 0.453 9 S N 0.836 116.652 115.700 0.193 0.000 2.536 9 S HA 0.555 5.025 4.470 0.000 0.000 0.298 9 S C -2.686 172.056 174.600 0.237 0.000 1.083 9 S CA -1.622 56.672 58.200 0.157 0.000 0.995 9 S CB 1.982 65.223 63.200 0.069 0.000 1.058 9 S HN -0.158 nan 8.310 nan 0.000 0.488 10 P HA 0.505 nan 4.420 nan 0.000 0.274 10 P C -0.851 176.578 177.300 0.215 0.000 1.260 10 P CA -0.506 62.718 63.100 0.207 0.000 0.793 10 P CB 0.123 31.843 31.700 0.033 0.000 1.048 11 F N -3.033 116.991 119.950 0.124 0.000 2.626 11 F HA 0.793 5.320 4.527 -0.000 0.000 0.311 11 F C -0.531 175.314 175.800 0.075 0.000 1.088 11 F CA -1.983 56.066 58.000 0.082 0.000 0.949 11 F CB 0.471 39.511 39.000 0.067 0.000 1.322 11 F HN 0.368 nan 8.300 nan 0.000 0.461 12 A N 1.173 124.154 122.820 0.268 0.000 2.586 12 A HA 0.448 4.768 4.320 0.000 0.000 0.231 12 A C 0.200 177.913 177.584 0.215 0.000 1.055 12 A CA 0.186 52.329 52.037 0.176 0.000 0.756 12 A CB -0.613 18.477 19.000 0.149 0.000 0.988 12 A HN 1.638 nan 8.150 nan 0.000 0.509 13 A N 1.778 124.664 122.820 0.110 0.000 2.294 13 A HA 0.721 5.041 4.320 0.000 0.000 0.316 13 A C 0.714 178.357 177.584 0.099 0.000 1.359 13 A CA 0.764 52.862 52.037 0.101 0.000 0.956 13 A CB -0.484 18.546 19.000 0.049 0.000 1.155 13 A HN 2.739 nan 8.150 nan 0.000 0.544 14 A N 1.806 124.698 122.820 0.120 0.000 3.557 14 A HA 0.123 4.444 4.320 0.000 0.000 0.058 14 A C 0.491 178.147 177.584 0.120 0.000 1.302 14 A CA 0.118 52.212 52.037 0.094 0.000 1.217 14 A CB -1.072 17.980 19.000 0.086 0.000 0.891 14 A HN 0.765 nan 8.150 nan 0.000 0.421 15 E N 0.151 120.422 120.200 0.119 0.000 2.253 15 E HA -0.265 4.085 4.350 0.000 0.000 0.235 15 E C 1.266 177.922 176.600 0.092 0.000 1.587 15 E CA 0.916 57.366 56.400 0.084 0.000 0.761 15 E CB -1.140 28.608 29.700 0.081 0.000 1.125 15 E HN 0.935 nan 8.360 nan 0.000 0.420 16 V N -0.923 119.057 119.914 0.111 0.000 2.256 16 V HA -0.001 4.119 4.120 0.000 0.000 0.240 16 V C 1.228 177.355 176.094 0.055 0.000 1.036 16 V CA 2.621 64.990 62.300 0.115 0.000 1.008 16 V CB 0.476 32.350 31.823 0.085 0.000 0.648 16 V HN 0.552 nan 8.190 nan 0.000 0.453 17 A N -1.472 121.366 122.820 0.030 0.000 3.567 17 A HA 0.048 4.369 4.320 0.000 0.000 0.207 17 A C 0.113 177.706 177.584 0.014 0.000 1.297 17 A CA 0.628 52.673 52.037 0.014 0.000 1.171 17 A CB -1.505 17.501 19.000 0.011 0.000 0.810 17 A HN 1.077 nan 8.150 nan 0.000 0.391 18 D N -2.560 117.849 120.400 0.016 0.000 10.329 18 D HA 0.484 5.124 4.640 0.000 0.000 0.291 18 D C 1.046 177.348 176.300 0.003 0.000 2.950 18 D CA 2.676 56.682 54.000 0.010 0.000 2.758 18 D CB -1.153 39.651 40.800 0.008 0.000 1.118 18 D HN 2.464 nan 8.370 nan 0.000 0.851 19 G N 0.293 109.093 108.800 -0.000 0.000 2.216 19 G HA2 -0.049 3.911 3.960 0.000 0.000 0.269 19 G HA3 -0.049 3.911 3.960 0.000 0.000 0.269 19 G C 0.714 175.608 174.900 -0.010 0.000 0.981 19 G CA 1.271 46.368 45.100 -0.005 0.000 0.658 19 G HN 1.610 nan 8.290 nan 0.000 0.539 20 A N -0.218 122.598 122.820 -0.008 0.000 2.561 20 A HA 0.460 4.780 4.320 0.000 0.000 0.234 20 A C 0.857 178.421 177.584 -0.034 0.000 1.055 20 A CA 0.474 52.502 52.037 -0.014 0.000 0.756 20 A CB 0.084 19.084 19.000 -0.001 0.000 0.986 20 A HN 0.952 nan 8.150 nan 0.000 0.505 21 I N 2.431 122.971 120.570 -0.050 0.000 2.505 21 I HA 0.207 4.377 4.170 0.000 0.000 0.287 21 I C -0.185 175.849 176.117 -0.139 0.000 1.104 21 I CA 0.107 61.358 61.300 -0.083 0.000 1.387 21 I CB -0.027 37.920 38.000 -0.088 0.000 1.404 21 I HN 0.230 nan 8.210 nan 0.000 0.528 22 V N 7.096 126.930 119.914 -0.134 0.000 2.864 22 V HA 0.459 4.579 4.120 0.000 0.000 0.314 22 V C -0.164 175.811 176.094 -0.197 0.000 1.073 22 V CA -0.714 61.483 62.300 -0.171 0.000 0.956 22 V CB 2.705 34.479 31.823 -0.083 0.000 1.023 22 V HN 0.397 nan 8.190 nan 0.000 0.435 23 V N 2.915 122.658 119.914 -0.285 0.000 2.376 23 V HA 0.403 4.523 4.120 0.000 0.000 0.287 23 V C -0.489 175.607 176.094 0.003 0.000 1.015 23 V CA -0.791 61.403 62.300 -0.176 0.000 0.834 23 V CB 1.430 33.034 31.823 -0.365 0.000 1.001 23 V HN 0.822 nan 8.190 nan 0.000 0.428 24 D N 4.518 124.952 120.400 0.056 0.000 2.304 24 D HA 0.456 5.096 4.640 0.000 0.000 0.247 24 D C -0.258 176.130 176.300 0.146 0.000 1.089 24 D CA 0.099 54.151 54.000 0.087 0.000 0.910 24 D CB 2.413 43.244 40.800 0.051 0.000 1.199 24 D HN 0.371 nan 8.370 nan 0.000 0.426 25 I N 1.215 121.851 120.570 0.111 0.000 2.355 25 I HA 0.531 4.701 4.170 0.000 0.000 0.288 25 I C -0.013 176.056 176.117 -0.079 0.000 0.999 25 I CA -0.473 60.826 61.300 -0.001 0.000 1.163 25 I CB 1.547 39.495 38.000 -0.087 0.000 1.316 25 I HN 0.249 nan 8.210 nan 0.000 0.454 26 A N 4.708 127.481 122.820 -0.079 0.000 2.587 26 A HA 0.671 4.991 4.320 0.000 0.000 0.293 26 A C -0.170 177.390 177.584 -0.040 0.000 1.087 26 A CA -0.804 51.203 52.037 -0.049 0.000 0.692 26 A CB 1.219 20.220 19.000 0.001 0.000 1.291 26 A HN 0.713 nan 8.150 nan 0.000 0.407 27 K N 1.483 121.883 120.400 -0.000 0.000 3.077 27 K HA -0.170 4.150 4.320 0.000 0.000 0.264 27 K C -0.093 176.522 176.600 0.026 0.000 1.008 27 K CA 0.781 57.079 56.287 0.018 0.000 0.740 27 K CB -1.413 31.096 32.500 0.014 0.000 1.273 27 K HN 1.103 nan 8.250 nan 0.000 0.477 28 M N -2.370 117.252 119.600 0.037 0.000 2.537 28 M HA -0.186 4.294 4.480 0.000 0.000 0.205 28 M C -0.365 175.937 176.300 0.003 0.000 0.450 28 M CA 1.641 57.003 55.300 0.104 0.000 0.553 28 M CB -1.853 30.887 32.600 0.235 0.000 2.046 28 M HN 0.400 nan 8.290 nan 0.000 0.797 29 K N -0.496 119.823 120.400 -0.135 0.000 2.523 29 K HA 0.517 4.837 4.320 0.000 0.000 0.257 29 K C -1.272 175.243 176.600 -0.142 0.000 0.932 29 K CA -0.605 55.612 56.287 -0.117 0.000 0.812 29 K CB 2.089 34.586 32.500 -0.005 0.000 1.326 29 K HN -0.061 nan 8.250 nan 0.000 0.433 30 Y N 1.943 122.269 120.300 0.044 0.000 2.365 30 Y HA 0.084 4.634 4.550 -0.000 0.000 0.340 30 Y C 1.399 177.354 175.900 0.093 0.000 1.016 30 Y CA -0.098 58.074 58.100 0.120 0.000 1.196 30 Y CB 0.874 39.451 38.460 0.195 0.000 1.167 30 Y HN 0.629 nan 8.280 nan 0.000 0.509 31 E N 1.246 121.583 120.200 0.228 0.000 2.358 31 E HA -0.012 4.338 4.350 0.000 0.000 0.195 31 E C -0.216 176.453 176.600 0.116 0.000 1.010 31 E CA 0.780 57.257 56.400 0.128 0.000 0.856 31 E CB 0.257 30.009 29.700 0.086 0.000 0.795 31 E HN 0.523 nan 8.360 nan 0.000 0.504 32 T N 1.970 116.609 114.554 0.143 0.000 2.977 32 T HA 0.193 4.543 4.350 0.000 0.000 0.346 32 T C -2.280 172.510 174.700 0.150 0.000 1.140 32 T CA -1.434 60.733 62.100 0.112 0.000 1.040 32 T CB 1.513 70.420 68.868 0.066 0.000 1.046 32 T HN -0.052 nan 8.240 nan 0.000 0.494 33 P HA 0.145 nan 4.420 nan 0.000 0.249 33 P C 0.092 177.428 177.300 0.059 0.000 1.229 33 P CA 0.409 63.573 63.100 0.106 0.000 0.788 33 P CB 0.507 32.260 31.700 0.088 0.000 1.072 34 E N 0.289 120.528 120.200 0.065 0.000 2.621 34 E HA 0.289 4.639 4.350 0.000 0.000 0.263 34 E C -1.552 175.073 176.600 0.042 0.000 1.033 34 E CA -0.801 55.616 56.400 0.029 0.000 0.778 34 E CB 0.432 30.155 29.700 0.039 0.000 1.426 34 E HN -0.162 nan 8.360 nan 0.000 0.394 35 L N 4.521 125.752 121.223 0.012 0.000 2.276 35 L HA 0.317 4.657 4.340 0.000 0.000 0.286 35 L C -0.843 175.981 176.870 -0.076 0.000 1.061 35 L CA -0.236 54.605 54.840 0.001 0.000 0.807 35 L CB 0.717 42.762 42.059 -0.024 0.000 1.177 35 L HN 0.530 nan 8.230 nan 0.000 0.429 36 H N 5.074 124.127 119.070 -0.029 0.000 2.552 36 H HA 0.557 5.113 4.556 0.000 0.000 0.311 36 H C -0.313 174.983 175.328 -0.053 0.000 1.071 36 H CA -0.280 55.746 56.048 -0.036 0.000 1.307 36 H CB 1.505 31.254 29.762 -0.022 0.000 1.416 36 H HN 0.575 nan 8.280 nan 0.000 0.464 37 V N 0.714 120.630 119.914 0.003 0.000 3.156 37 V HA 0.573 4.693 4.120 0.000 0.000 0.311 37 V C -0.556 175.544 176.094 0.010 0.000 1.208 37 V CA -1.117 61.174 62.300 -0.015 0.000 1.063 37 V CB 2.734 34.510 31.823 -0.078 0.000 1.098 37 V HN 0.443 nan 8.190 nan 0.000 0.452 38 K N 0.709 121.120 120.400 0.018 0.000 2.156 38 K HA 0.625 4.945 4.320 0.000 0.000 0.250 38 K C -0.686 175.949 176.600 0.058 0.000 0.955 38 K CA -0.720 55.589 56.287 0.037 0.000 0.855 38 K CB 2.139 34.657 32.500 0.030 0.000 1.101 38 K HN 0.705 nan 8.250 nan 0.000 0.434 39 V N 1.350 121.307 119.914 0.072 0.000 2.902 39 V HA -0.134 3.986 4.120 0.000 0.000 0.297 39 V C 1.658 177.794 176.094 0.071 0.000 1.230 39 V CA 1.853 64.206 62.300 0.087 0.000 1.344 39 V CB -0.431 31.434 31.823 0.070 0.000 0.889 39 V HN 1.136 nan 8.190 nan 0.000 0.515 40 G N 3.096 111.942 108.800 0.077 0.000 2.245 40 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 40 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 40 G C -0.054 174.879 174.900 0.056 0.000 0.985 40 G CA 0.408 45.538 45.100 0.050 0.000 0.625 40 G HN 0.815 nan 8.290 nan 0.000 0.536 41 D N 0.940 121.388 120.400 0.080 0.000 2.414 41 D HA 0.492 5.132 4.640 0.000 0.000 0.242 41 D C 0.433 176.803 176.300 0.116 0.000 1.129 41 D CA 0.894 54.936 54.000 0.071 0.000 0.885 41 D CB 0.750 41.577 40.800 0.044 0.000 1.198 41 D HN 0.040 nan 8.370 nan 0.000 0.437 42 T N 1.972 116.562 114.554 0.060 0.000 2.770 42 T HA 0.357 4.707 4.350 0.000 0.000 0.297 42 T C -0.327 174.379 174.700 0.009 0.000 0.997 42 T CA -0.656 61.475 62.100 0.052 0.000 0.949 42 T CB 0.610 69.481 68.868 0.005 0.000 0.941 42 T HN -0.007 nan 8.240 nan 0.000 0.457 43 V N 4.328 124.256 119.914 0.024 0.000 2.465 43 V HA 0.425 4.545 4.120 0.000 0.000 0.279 43 V C 0.629 176.523 176.094 -0.334 0.000 1.045 43 V CA -0.581 61.568 62.300 -0.252 0.000 0.938 43 V CB 1.444 33.041 31.823 -0.376 0.000 0.986 43 V HN 0.826 nan 8.190 nan 0.000 0.467 44 T N 4.744 119.074 114.554 -0.374 0.000 2.779 44 T HA 0.379 4.729 4.350 0.000 0.000 0.280 44 T C -0.511 173.998 174.700 -0.318 0.000 0.987 44 T CA -0.268 61.739 62.100 -0.156 0.000 0.966 44 T CB 0.663 69.538 68.868 0.010 0.000 0.933 44 T HN 0.574 nan 8.240 nan 0.000 0.442 45 W N 3.783 125.117 121.300 0.056 0.000 2.316 45 W HA 0.528 5.188 4.660 0.000 0.000 0.321 45 W C -0.278 176.268 176.519 0.044 0.000 1.203 45 W CA -0.816 56.574 57.345 0.074 0.000 1.214 45 W CB 0.599 30.126 29.460 0.112 0.000 1.169 45 W HN 0.406 nan 8.180 nan 0.000 0.561 46 I N 3.021 123.704 120.570 0.188 0.000 2.436 46 I HA 0.095 4.265 4.170 0.000 0.000 0.289 46 I C -0.046 176.145 176.117 0.123 0.000 1.010 46 I CA -0.901 60.465 61.300 0.110 0.000 1.098 46 I CB 1.547 39.578 38.000 0.051 0.000 1.266 46 I HN 0.227 nan 8.210 nan 0.000 0.434 47 N N 5.233 123.997 118.700 0.106 0.000 2.411 47 N HA 0.188 4.928 4.740 0.000 0.000 0.259 47 N C 0.725 176.279 175.510 0.074 0.000 1.103 47 N CA -0.151 52.960 53.050 0.103 0.000 0.954 47 N CB 0.901 39.473 38.487 0.142 0.000 1.085 47 N HN 0.377 nan 8.380 nan 0.000 0.485 48 R N 1.618 122.153 120.500 0.058 0.000 2.254 48 R HA 0.091 4.431 4.340 0.000 0.000 0.195 48 R C 0.044 176.379 176.300 0.057 0.000 0.957 48 R CA 0.377 56.506 56.100 0.049 0.000 1.024 48 R CB -0.225 30.096 30.300 0.035 0.000 0.952 48 R HN 0.746 nan 8.270 nan 0.000 0.484 49 E N -1.015 119.235 120.200 0.085 0.000 2.299 49 E HA 0.606 4.956 4.350 0.000 0.000 0.260 49 E C 0.078 176.744 176.600 0.110 0.000 0.944 49 E CA -0.425 56.035 56.400 0.099 0.000 0.815 49 E CB 1.231 31.001 29.700 0.116 0.000 1.252 49 E HN -0.163 nan 8.360 nan 0.000 0.418 50 A N 1.170 124.037 122.820 0.078 0.000 2.067 50 A HA -0.067 4.253 4.320 0.000 0.000 0.219 50 A C 1.230 178.843 177.584 0.048 0.000 1.158 50 A CA 0.752 52.822 52.037 0.055 0.000 0.661 50 A CB -0.523 18.498 19.000 0.036 0.000 0.801 50 A HN 0.649 nan 8.150 nan 0.000 0.452 51 M N 1.390 121.025 119.600 0.058 0.000 2.307 51 M HA 0.243 4.723 4.480 0.000 0.000 0.346 51 M C -2.693 173.545 176.300 -0.104 0.000 1.552 51 M CA -2.251 53.031 55.300 -0.029 0.000 1.116 51 M CB 0.113 32.672 32.600 -0.069 0.000 1.889 51 M HN -0.131 nan 8.290 nan 0.000 0.460 52 P HA 0.068 nan 4.420 nan 0.000 0.266 52 P C -1.310 175.834 177.300 -0.260 0.000 1.195 52 P CA 0.510 63.557 63.100 -0.088 0.000 0.768 52 P CB 0.339 31.997 31.700 -0.069 0.000 0.838 53 H N 1.194 120.281 119.070 0.028 0.000 2.985 53 H HA 0.480 5.036 4.556 0.000 0.000 0.360 53 H C -0.114 175.196 175.328 -0.029 0.000 1.221 53 H CA -0.660 55.396 56.048 0.015 0.000 1.121 53 H CB 2.488 32.273 29.762 0.039 0.000 1.854 53 H HN 0.481 nan 8.280 nan 0.000 0.551 54 N N -0.381 118.373 118.700 0.088 0.000 3.316 54 N HA 0.328 5.068 4.740 0.000 0.000 0.300 54 N C -1.151 174.342 175.510 -0.027 0.000 1.567 54 N CA -0.632 52.388 53.050 -0.049 0.000 0.821 54 N CB 1.356 39.734 38.487 -0.183 0.000 1.748 54 N HN 0.397 nan 8.380 nan 0.000 0.603 55 V N -2.877 116.883 119.914 -0.258 0.000 2.715 55 V HA 0.673 4.793 4.120 0.000 0.000 0.310 55 V C -0.735 175.193 176.094 -0.277 0.000 1.054 55 V CA -0.532 61.527 62.300 -0.402 0.000 0.928 55 V CB 1.265 32.353 31.823 -1.225 0.000 1.007 55 V HN 0.985 nan 8.190 nan 0.000 0.437 56 H N 3.788 122.572 119.070 -0.477 0.000 3.018 56 H HA 0.591 5.147 4.556 0.000 0.000 0.334 56 H C -2.222 172.889 175.328 -0.360 0.000 0.983 56 H CA -0.896 54.916 56.048 -0.393 0.000 1.363 56 H CB 1.637 31.030 29.762 -0.616 0.000 1.668 56 H HN 0.681 nan 8.280 nan 0.000 0.513 57 F N 5.641 125.716 119.950 0.209 0.000 2.411 57 F HA 0.204 4.731 4.527 -0.000 0.000 0.352 57 F C 0.707 176.640 175.800 0.222 0.000 1.123 57 F CA -0.682 57.426 58.000 0.181 0.000 1.044 57 F CB 1.446 40.514 39.000 0.113 0.000 1.135 57 F HN 0.365 nan 8.300 nan 0.000 0.461 58 V N 1.473 121.557 119.914 0.285 0.000 3.843 58 V HA 0.522 4.642 4.120 0.000 0.000 0.289 58 V C 0.591 176.817 176.094 0.219 0.000 1.065 58 V CA -0.962 61.472 62.300 0.223 0.000 1.079 58 V CB -0.067 31.822 31.823 0.109 0.000 1.192 58 V HN 0.885 nan 8.190 nan 0.000 0.464 59 A N 0.735 123.653 122.820 0.163 0.000 2.488 59 A HA 0.547 4.867 4.320 0.000 0.000 0.249 59 A C 1.424 179.076 177.584 0.113 0.000 1.083 59 A CA 0.393 52.502 52.037 0.121 0.000 0.768 59 A CB -0.656 18.399 19.000 0.092 0.000 1.017 59 A HN 2.835 nan 8.150 nan 0.000 0.496 60 G N 0.993 109.855 108.800 0.103 0.000 2.136 60 G HA2 -0.195 3.765 3.960 0.000 0.000 0.242 60 G HA3 -0.195 3.765 3.960 0.000 0.000 0.242 60 G C 0.529 175.514 174.900 0.142 0.000 0.989 60 G CA 0.497 45.657 45.100 0.101 0.000 0.682 60 G HN 1.237 nan 8.290 nan 0.000 0.522 61 V N -0.217 119.807 119.914 0.184 0.000 2.599 61 V HA 0.295 4.415 4.120 0.000 0.000 0.237 61 V C 2.311 178.545 176.094 0.233 0.000 1.081 61 V CA 1.411 63.885 62.300 0.289 0.000 1.107 61 V CB -0.211 31.853 31.823 0.402 0.000 0.808 61 V HN 0.270 nan 8.190 nan 0.000 0.486 62 L N 0.231 121.484 121.223 0.050 0.000 2.667 62 L HA 0.578 4.918 4.340 0.000 0.000 0.232 62 L C 0.767 177.581 176.870 -0.093 0.000 1.138 62 L CA 0.672 55.412 54.840 -0.167 0.000 0.921 62 L CB 0.064 41.896 42.059 -0.379 0.000 1.180 62 L HN 0.589 nan 8.230 nan 0.000 0.487 63 G N -0.423 108.377 108.800 -0.000 0.000 2.359 63 G HA2 -0.115 3.845 3.960 0.000 0.000 0.303 63 G HA3 -0.115 3.845 3.960 0.000 0.000 0.303 63 G C -0.026 174.890 174.900 0.027 0.000 1.293 63 G CA -0.507 44.594 45.100 0.002 0.000 0.964 63 G HN -0.055 nan 8.290 nan 0.000 0.531 64 E N -0.432 119.780 120.200 0.021 0.000 2.072 64 E HA 0.129 4.479 4.350 0.000 0.000 0.191 64 E C 1.730 178.352 176.600 0.038 0.000 0.985 64 E CA 1.091 57.510 56.400 0.031 0.000 0.801 64 E CB -0.060 29.653 29.700 0.022 0.000 0.750 64 E HN 0.854 nan 8.360 nan 0.000 0.452 65 A N 0.729 123.565 122.820 0.027 0.000 2.351 65 A HA 0.503 4.823 4.320 0.000 0.000 0.257 65 A C -0.095 177.523 177.584 0.057 0.000 1.087 65 A CA 0.239 52.297 52.037 0.034 0.000 0.798 65 A CB 0.726 19.735 19.000 0.015 0.000 1.033 65 A HN 0.230 nan 8.150 nan 0.000 0.488 66 A N 1.072 123.941 122.820 0.082 0.000 2.440 66 A HA 0.483 4.803 4.320 0.000 0.000 0.251 66 A C -0.037 177.607 177.584 0.100 0.000 1.089 66 A CA -0.245 51.876 52.037 0.140 0.000 0.779 66 A CB -0.095 19.017 19.000 0.187 0.000 1.022 66 A HN 1.020 nan 8.150 nan 0.000 0.492 67 L N 2.756 124.071 121.223 0.153 0.000 2.312 67 L HA 0.260 4.600 4.340 0.000 0.000 0.287 67 L C -0.056 176.871 176.870 0.095 0.000 1.091 67 L CA -0.059 54.844 54.840 0.104 0.000 0.846 67 L CB 0.244 42.358 42.059 0.093 0.000 1.219 67 L HN 0.645 nan 8.230 nan 0.000 0.439 68 K N 4.313 124.662 120.400 -0.085 0.000 2.244 68 K HA 0.323 4.643 4.320 0.000 0.000 0.263 68 K C 0.522 176.993 176.600 -0.215 0.000 1.103 68 K CA -0.348 55.772 56.287 -0.278 0.000 0.966 68 K CB 0.945 33.188 32.500 -0.427 0.000 1.429 68 K HN 0.675 nan 8.250 nan 0.000 0.434 69 G N 3.351 112.023 108.800 -0.214 0.000 2.664 69 G HA2 0.142 4.102 3.960 0.000 0.000 0.242 69 G HA3 0.142 4.102 3.960 0.000 0.000 0.242 69 G C -2.337 172.305 174.900 -0.430 0.000 1.225 69 G CA -0.822 44.037 45.100 -0.402 0.000 0.849 69 G HN 0.273 nan 8.290 nan 0.000 0.581 70 P HA 0.288 nan 4.420 nan 0.000 0.282 70 P C -0.234 176.888 177.300 -0.297 0.000 1.259 70 P CA -0.835 62.062 63.100 -0.339 0.000 0.826 70 P CB 0.908 32.455 31.700 -0.255 0.000 1.064 71 M N 1.827 121.318 119.600 -0.181 0.000 2.219 71 M HA 0.220 4.700 4.480 0.000 0.000 0.353 71 M C 0.340 176.591 176.300 -0.082 0.000 1.304 71 M CA 0.612 55.840 55.300 -0.120 0.000 1.115 71 M CB -0.769 31.773 32.600 -0.096 0.000 1.664 71 M HN 0.344 nan 8.290 nan 0.000 0.459 72 M N 3.718 123.296 119.600 -0.036 0.000 2.080 72 M HA 0.261 4.741 4.480 0.000 0.000 0.350 72 M C 0.447 176.767 176.300 0.033 0.000 1.173 72 M CA -0.299 55.001 55.300 0.001 0.000 1.052 72 M CB 1.053 33.676 32.600 0.039 0.000 1.577 72 M HN 0.520 nan 8.290 nan 0.000 0.455 73 K N 1.641 122.052 120.400 0.019 0.000 2.233 73 K HA 0.203 4.523 4.320 0.000 0.000 0.239 73 K C 0.115 176.743 176.600 0.048 0.000 1.064 73 K CA -0.632 55.672 56.287 0.028 0.000 0.884 73 K CB 0.384 32.893 32.500 0.016 0.000 1.166 73 K HN 0.470 nan 8.250 nan 0.000 0.512 74 K N 1.873 122.301 120.400 0.047 0.000 2.419 74 K HA -0.117 4.203 4.320 0.000 0.000 0.282 74 K C -0.555 176.071 176.600 0.044 0.000 1.056 74 K CA 0.671 56.990 56.287 0.054 0.000 1.035 74 K CB 0.111 32.640 32.500 0.048 0.000 0.921 74 K HN 0.517 nan 8.250 nan 0.000 0.472 75 E N 1.354 121.582 120.200 0.046 0.000 3.057 75 E HA -0.211 4.139 4.350 0.000 0.000 0.296 75 E C -0.822 175.789 176.600 0.019 0.000 0.943 75 E CA 0.837 57.259 56.400 0.036 0.000 0.965 75 E CB -1.215 28.507 29.700 0.037 0.000 1.485 75 E HN 0.746 nan 8.360 nan 0.000 0.417 76 Q N -0.373 119.431 119.800 0.006 0.000 2.193 76 Q HA 0.733 5.073 4.340 0.000 0.000 0.246 76 Q C -0.006 175.942 176.000 -0.087 0.000 0.959 76 Q CA 0.018 55.792 55.803 -0.048 0.000 0.904 76 Q CB 1.861 30.579 28.738 -0.034 0.000 1.238 76 Q HN 0.241 nan 8.270 nan 0.000 0.469 77 A N 1.055 123.708 122.820 -0.279 0.000 2.527 77 A HA 0.736 5.056 4.320 0.000 0.000 0.293 77 A C -2.071 175.190 177.584 -0.538 0.000 1.117 77 A CA -0.438 51.405 52.037 -0.324 0.000 0.723 77 A CB 1.493 20.240 19.000 -0.421 0.000 1.313 77 A HN 0.648 nan 8.150 nan 0.000 0.411 78 Y N 0.444 120.542 120.300 -0.337 0.000 2.544 78 Y HA 0.618 5.168 4.550 -0.000 0.000 0.342 78 Y C -0.283 175.735 175.900 0.197 0.000 1.062 78 Y CA -0.365 57.665 58.100 -0.117 0.000 1.023 78 Y CB 2.083 40.553 38.460 0.018 0.000 1.308 78 Y HN 1.105 nan 8.280 nan 0.000 0.457 79 S N 4.110 119.671 115.700 -0.232 0.000 2.632 79 S HA 0.910 5.380 4.470 0.000 0.000 0.289 79 S C -1.802 172.593 174.600 -0.343 0.000 1.115 79 S CA -0.933 57.213 58.200 -0.091 0.000 0.889 79 S CB 2.446 65.697 63.200 0.084 0.000 1.116 79 S HN 0.638 nan 8.310 nan 0.000 0.486 80 L N 0.928 122.125 121.223 -0.043 0.000 2.464 80 L HA 0.522 4.862 4.340 0.000 0.000 0.266 80 L C -0.819 175.936 176.870 -0.193 0.000 0.965 80 L CA -0.427 54.297 54.840 -0.194 0.000 0.833 80 L CB 2.768 44.692 42.059 -0.225 0.000 1.296 80 L HN 0.812 nan 8.230 nan 0.000 0.405 81 T N 2.503 116.886 114.554 -0.285 0.000 2.733 81 T HA 0.497 4.847 4.350 0.000 0.000 0.294 81 T C -0.329 174.188 174.700 -0.305 0.000 0.956 81 T CA -0.232 61.766 62.100 -0.169 0.000 0.987 81 T CB 0.022 68.824 68.868 -0.111 0.000 0.920 81 T HN 0.042 nan 8.240 nan 0.000 0.470 82 F N 2.402 122.295 119.950 -0.094 0.000 2.399 82 F HA 0.396 4.923 4.527 0.000 0.000 0.342 82 F C 1.778 177.538 175.800 -0.066 0.000 1.106 82 F CA -0.570 57.362 58.000 -0.114 0.000 1.196 82 F CB 1.130 40.097 39.000 -0.055 0.000 1.163 82 F HN 0.588 nan 8.300 nan 0.000 0.547 83 T N -1.459 113.130 114.554 0.057 0.000 3.399 83 T HA 0.317 4.667 4.350 0.000 0.000 0.305 83 T C -0.419 174.327 174.700 0.076 0.000 0.983 83 T CA -0.365 61.757 62.100 0.036 0.000 0.967 83 T CB -0.377 68.470 68.868 -0.034 0.000 1.186 83 T HN 0.707 nan 8.240 nan 0.000 0.504 84 E N 0.390 120.685 120.200 0.159 0.000 2.478 84 E HA 0.544 4.894 4.350 0.000 0.000 0.293 84 E C -1.196 175.561 176.600 0.263 0.000 1.011 84 E CA -0.780 55.728 56.400 0.180 0.000 0.834 84 E CB 1.581 31.380 29.700 0.164 0.000 1.226 84 E HN 0.356 nan 8.360 nan 0.000 0.419 85 A N 2.317 125.233 122.820 0.159 0.000 2.477 85 A HA 0.670 4.990 4.320 0.000 0.000 0.246 85 A C 0.601 178.215 177.584 0.050 0.000 1.078 85 A CA 1.124 53.224 52.037 0.106 0.000 0.770 85 A CB 0.193 19.228 19.000 0.059 0.000 1.011 85 A HN 0.925 nan 8.150 nan 0.000 0.494 86 G N 0.223 108.981 108.800 -0.070 0.000 2.356 86 G HA2 0.442 4.402 3.960 0.000 0.000 0.300 86 G HA3 0.442 4.402 3.960 0.000 0.000 0.300 86 G C -0.819 173.757 174.900 -0.541 0.000 1.331 86 G CA -0.263 44.662 45.100 -0.290 0.000 0.905 86 G HN 0.908 nan 8.290 nan 0.000 0.587 87 T N 0.825 115.011 114.554 -0.613 0.000 2.779 87 T HA 0.632 4.982 4.350 0.000 0.000 0.280 87 T C -1.379 172.986 174.700 -0.558 0.000 0.987 87 T CA -0.004 61.813 62.100 -0.472 0.000 0.966 87 T CB 0.781 69.524 68.868 -0.207 0.000 0.933 87 T HN 0.398 nan 8.240 nan 0.000 0.442 88 Y N 1.732 122.138 120.300 0.176 0.000 2.328 88 Y HA 0.375 4.925 4.550 -0.000 0.000 0.333 88 Y C 0.358 176.508 175.900 0.416 0.000 0.958 88 Y CA -1.342 56.965 58.100 0.346 0.000 1.167 88 Y CB 0.900 39.652 38.460 0.486 0.000 1.151 88 Y HN 0.506 nan 8.280 nan 0.000 0.470 89 D N 3.011 123.660 120.400 0.415 0.000 2.255 89 D HA 0.255 4.895 4.640 0.000 0.000 0.249 89 D C -0.524 175.835 176.300 0.098 0.000 1.078 89 D CA 0.129 54.244 54.000 0.192 0.000 0.896 89 D CB 1.593 42.432 40.800 0.065 0.000 1.194 89 D HN 0.582 nan 8.370 nan 0.000 0.429 90 Y N -1.333 118.783 120.300 -0.307 0.000 2.805 90 Y HA 0.630 5.180 4.550 -0.000 0.000 0.323 90 Y C -0.507 175.261 175.900 -0.220 0.000 1.279 90 Y CA -1.026 56.687 58.100 -0.646 0.000 1.103 90 Y CB 1.439 38.913 38.460 -1.642 0.000 1.324 90 Y HN 0.495 nan 8.280 nan 0.000 0.498 91 H N -0.944 117.988 119.070 -0.231 0.000 2.950 91 H HA 0.407 4.963 4.556 -0.000 0.000 0.307 91 H C -1.750 173.654 175.328 0.126 0.000 1.403 91 H CA -1.311 54.710 56.048 -0.046 0.000 1.145 91 H CB 1.202 30.867 29.762 -0.162 0.000 1.844 91 H HN 1.145 nan 8.280 nan 0.000 0.515 92 C N 1.891 121.231 119.300 0.066 0.000 2.401 92 C HA 0.342 4.802 4.460 0.000 0.000 0.365 92 C C 1.862 176.787 174.990 -0.107 0.000 1.250 92 C CA 0.596 59.599 59.018 -0.025 0.000 2.131 92 C CB 0.191 27.912 27.740 -0.032 0.000 2.445 92 C HN 0.885 nan 8.230 nan 0.000 0.550 93 T N 5.164 119.635 114.554 -0.138 0.000 2.668 93 T HA -0.041 4.309 4.350 0.000 0.000 0.262 93 T C -0.698 173.945 174.700 -0.095 0.000 1.045 93 T CA 2.179 64.257 62.100 -0.037 0.000 1.152 93 T CB -0.892 67.914 68.868 -0.104 0.000 0.864 93 T HN 0.796 nan 8.240 nan 0.000 0.419 94 P HA -0.048 nan 4.420 nan 0.000 0.226 94 P C -0.312 176.726 177.300 -0.436 0.000 1.153 94 P CA 1.194 64.019 63.100 -0.458 0.000 0.777 94 P CB -0.209 31.040 31.700 -0.751 0.000 0.794 95 H N 0.204 119.184 119.070 -0.150 0.000 2.348 95 H HA 0.240 4.796 4.556 0.000 0.000 0.232 95 H C -1.800 173.146 175.328 -0.638 0.000 1.419 95 H CA -1.984 53.773 56.048 -0.486 0.000 1.416 95 H CB 0.739 30.088 29.762 -0.689 0.000 1.510 95 H HN 0.101 nan 8.280 nan 0.000 0.507 96 P HA -0.159 nan 4.420 nan 0.000 0.234 96 P C 1.043 178.300 177.300 -0.071 0.000 1.167 96 P CA 0.561 63.635 63.100 -0.042 0.000 0.763 96 P CB -0.236 31.448 31.700 -0.026 0.000 0.835 97 F N -1.721 118.261 119.950 0.054 0.000 2.407 97 F HA 0.168 4.695 4.527 -0.000 0.000 0.299 97 F C 1.145 176.951 175.800 0.010 0.000 1.097 97 F CA -0.086 57.925 58.000 0.018 0.000 1.422 97 F CB -1.555 37.451 39.000 0.009 0.000 1.067 97 F HN -0.295 nan 8.300 nan 0.000 0.539 98 M N 2.441 121.773 119.600 -0.446 0.000 2.383 98 M HA 0.287 4.767 4.480 0.000 0.000 0.337 98 M C -0.639 175.631 176.300 -0.050 0.000 1.422 98 M CA 0.565 55.669 55.300 -0.326 0.000 1.333 98 M CB 0.400 32.621 32.600 -0.631 0.000 1.488 98 M HN 0.031 nan 8.290 nan 0.000 0.454 99 R N 1.403 121.935 120.500 0.052 0.000 2.562 99 R HA 0.802 5.142 4.340 0.000 0.000 0.298 99 R C 0.065 176.316 176.300 -0.082 0.000 0.961 99 R CA -0.591 55.511 56.100 0.004 0.000 0.881 99 R CB 2.107 32.375 30.300 -0.054 0.000 1.159 99 R HN 0.759 nan 8.270 nan 0.000 0.450 100 G N 0.936 109.327 108.800 -0.681 0.000 3.105 100 G HA2 0.582 4.542 3.960 0.000 0.000 0.277 100 G HA3 0.582 4.542 3.960 0.000 0.000 0.277 100 G C -1.431 173.085 174.900 -0.639 0.000 1.375 100 G CA -0.415 44.223 45.100 -0.771 0.000 0.962 100 G HN 0.345 nan 8.290 nan 0.000 0.541 101 K N -0.051 120.283 120.400 -0.109 0.000 2.606 101 K HA 0.375 4.695 4.320 0.000 0.000 0.259 101 K C -1.825 174.903 176.600 0.213 0.000 1.001 101 K CA -0.459 55.891 56.287 0.104 0.000 0.881 101 K CB 2.097 34.593 32.500 -0.006 0.000 1.288 101 K HN 0.306 nan 8.250 nan 0.000 0.452 102 V N 4.548 124.651 119.914 0.314 0.000 2.348 102 V HA 0.239 4.359 4.120 0.000 0.000 0.270 102 V C 0.013 176.077 176.094 -0.050 0.000 1.037 102 V CA -0.800 61.537 62.300 0.062 0.000 0.872 102 V CB 1.302 33.019 31.823 -0.175 0.000 1.002 102 V HN 0.442 nan 8.190 nan 0.000 0.464 103 V N 6.290 126.087 119.914 -0.195 0.000 2.408 103 V HA 0.276 4.396 4.120 0.000 0.000 0.267 103 V C 0.156 176.162 176.094 -0.147 0.000 1.047 103 V CA -0.422 61.733 62.300 -0.242 0.000 0.937 103 V CB 1.295 32.816 31.823 -0.503 0.000 0.999 103 V HN 0.581 nan 8.190 nan 0.000 0.472 104 V N 5.166 125.042 119.914 -0.063 0.000 2.350 104 V HA 0.384 4.504 4.120 0.000 0.000 0.276 104 V C 0.206 176.323 176.094 0.038 0.000 1.028 104 V CA -0.453 61.862 62.300 0.025 0.000 0.860 104 V CB 1.300 33.239 31.823 0.194 0.000 0.990 104 V HN 0.920 nan 8.190 nan 0.000 0.453 105 E N 0.000 120.228 120.200 0.047 0.000 2.725 105 E HA 0.000 4.350 4.350 0.000 0.000 0.291 105 E CA 0.000 56.431 56.400 0.051 0.000 0.976 105 E CB 0.000 29.737 29.700 0.061 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440