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 3lnx_1_C DATA FIRST_RESID 1 DATA SEQUENCE PKPGDIFEVE LAKNDNSLGI SVTGGVNTSV RHGGIYVKAV IPQGAAESDG DATA SEQUENCE RIHKGDRVLA VNGVSLEGAT HKQAVETLRN TGQVVHLLLE KGQS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.253 177.300 -0.079 0.000 1.155 1 P CA 0.000 63.030 63.100 -0.117 0.000 0.800 1 P CB 0.000 31.586 31.700 -0.190 0.000 0.726 2 K N 0.652 121.035 120.400 -0.027 0.000 2.095 2 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 2 K C -2.482 174.127 176.600 0.014 0.000 0.977 2 K CA -1.793 54.486 56.287 -0.013 0.000 0.900 2 K CB 0.389 32.887 32.500 -0.003 0.000 1.060 2 K HN 0.216 nan 8.250 nan 0.000 0.449 3 P HA -0.122 nan 4.420 nan 0.000 0.261 3 P C 0.517 177.848 177.300 0.050 0.000 1.173 3 P CA 1.233 64.357 63.100 0.041 0.000 0.760 3 P CB 0.341 32.056 31.700 0.026 0.000 0.783 4 G N 2.087 110.931 108.800 0.075 0.000 2.241 4 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 4 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 4 G C 0.021 174.967 174.900 0.077 0.000 0.998 4 G CA -0.237 44.903 45.100 0.067 0.000 0.621 4 G HN 0.500 nan 8.290 nan 0.000 0.519 5 D N 1.237 121.694 120.400 0.096 0.000 2.372 5 D HA 0.421 5.061 4.640 -0.000 0.000 0.243 5 D C 1.117 177.525 176.300 0.180 0.000 1.121 5 D CA -0.195 53.873 54.000 0.113 0.000 0.898 5 D CB 0.674 41.535 40.800 0.102 0.000 1.202 5 D HN 0.147 nan 8.370 nan 0.000 0.428 6 I N 2.825 123.476 120.570 0.135 0.000 2.474 6 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 6 I C 0.253 176.511 176.117 0.234 0.000 1.048 6 I CA -0.195 61.173 61.300 0.114 0.000 1.383 6 I CB -0.472 37.551 38.000 0.039 0.000 1.412 6 I HN 0.290 nan 8.210 nan 0.000 0.531 7 F N 3.878 123.832 119.950 0.005 0.000 2.643 7 F HA 0.779 5.306 4.527 0.000 0.000 0.314 7 F C -0.729 175.076 175.800 0.009 0.000 1.096 7 F CA -0.997 57.011 58.000 0.014 0.000 0.953 7 F CB 1.601 40.615 39.000 0.024 0.000 1.345 7 F HN 0.544 nan 8.300 nan 0.000 0.468 8 E N 1.072 121.326 120.200 0.091 0.000 2.343 8 E HA 0.706 5.056 4.350 -0.000 0.000 0.270 8 E C -1.659 175.024 176.600 0.138 0.000 0.895 8 E CA -1.273 55.126 56.400 -0.001 0.000 0.767 8 E CB 2.839 32.593 29.700 0.091 0.000 1.248 8 E HN 0.945 nan 8.360 nan 0.000 0.440 9 V N -1.450 118.526 119.914 0.104 0.000 2.925 9 V HA 0.561 4.680 4.120 -0.000 0.000 0.311 9 V C -0.948 175.243 176.094 0.162 0.000 1.104 9 V CA -0.949 61.436 62.300 0.142 0.000 0.954 9 V CB 2.026 33.926 31.823 0.129 0.000 1.022 9 V HN 0.721 nan 8.190 nan 0.000 0.427 10 E N 2.979 123.245 120.200 0.110 0.000 2.092 10 E HA 0.505 4.855 4.350 -0.000 0.000 0.271 10 E C -1.448 175.182 176.600 0.049 0.000 0.919 10 E CA -0.411 56.035 56.400 0.076 0.000 0.760 10 E CB 2.092 31.801 29.700 0.015 0.000 1.106 10 E HN 0.703 nan 8.360 nan 0.000 0.408 11 L N 2.588 123.837 121.223 0.043 0.000 2.305 11 L HA 0.475 4.815 4.340 -0.000 0.000 0.284 11 L C -0.543 176.337 176.870 0.017 0.000 1.013 11 L CA -0.593 54.263 54.840 0.027 0.000 0.819 11 L CB 1.391 43.462 42.059 0.020 0.000 1.227 11 L HN 0.466 nan 8.230 nan 0.000 0.417 12 A N 5.243 128.070 122.820 0.012 0.000 2.366 12 A HA 0.445 4.765 4.320 -0.000 0.000 0.272 12 A C 0.109 177.696 177.584 0.005 0.000 1.135 12 A CA -0.479 51.562 52.037 0.007 0.000 0.804 12 A CB 0.048 19.051 19.000 0.005 0.000 1.064 12 A HN 0.753 nan 8.150 nan 0.000 0.499 13 K N 1.148 121.550 120.400 0.003 0.000 2.319 13 K HA 0.132 4.452 4.320 -0.000 0.000 0.265 13 K C -0.228 176.374 176.600 0.002 0.000 1.000 13 K CA 0.034 56.322 56.287 0.002 0.000 0.943 13 K CB 0.413 32.913 32.500 0.000 0.000 0.950 13 K HN 0.755 nan 8.250 nan 0.000 0.485 14 N N 1.283 119.984 118.700 0.002 0.000 2.354 14 N HA 0.084 4.824 4.740 -0.000 0.000 0.287 14 N C -1.463 174.049 175.510 0.003 0.000 1.016 14 N CA -0.314 52.737 53.050 0.003 0.000 0.871 14 N CB 0.922 39.411 38.487 0.003 0.000 1.299 14 N HN 0.448 nan 8.380 nan 0.000 0.482 15 D N 2.366 122.768 120.400 0.003 0.000 2.701 15 D HA -0.254 4.386 4.640 -0.000 0.000 0.235 15 D C -0.152 176.149 176.300 0.002 0.000 1.155 15 D CA 1.030 55.032 54.000 0.003 0.000 0.649 15 D CB -1.132 39.670 40.800 0.003 0.000 1.050 15 D HN 0.907 nan 8.370 nan 0.000 0.425 16 N N -1.456 117.245 118.700 0.001 0.000 2.800 16 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 16 N C -0.989 174.521 175.510 0.000 0.000 1.078 16 N CA 1.465 54.515 53.050 0.001 0.000 0.804 16 N CB -0.709 37.778 38.487 0.001 0.000 1.135 16 N HN 0.436 nan 8.380 nan 0.000 0.565 17 S N -0.828 114.872 115.700 0.001 0.000 2.536 17 S HA 0.593 5.063 4.470 -0.000 0.000 0.287 17 S C 0.912 175.511 174.600 -0.000 0.000 1.101 17 S CA -0.800 57.400 58.200 0.000 0.000 0.950 17 S CB 1.032 64.234 63.200 0.003 0.000 1.056 17 S HN 0.222 nan 8.310 nan 0.000 0.481 18 L N 3.577 124.798 121.223 -0.003 0.000 2.478 18 L HA 0.244 4.584 4.340 -0.000 0.000 0.223 18 L C 1.805 178.674 176.870 -0.002 0.000 1.140 18 L CA 0.657 55.494 54.840 -0.004 0.000 0.842 18 L CB -0.599 41.455 42.059 -0.009 0.000 0.953 18 L HN 1.088 nan 8.230 nan 0.000 0.452 19 G N 1.535 110.335 108.800 0.001 0.000 2.160 19 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 19 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 19 G C 0.080 174.984 174.900 0.006 0.000 1.022 19 G CA 0.480 45.582 45.100 0.004 0.000 0.741 19 G HN 0.482 nan 8.290 nan 0.000 0.508 20 I N -2.283 118.291 120.570 0.007 0.000 2.730 20 I HA 0.889 5.059 4.170 -0.000 0.000 0.298 20 I C -0.044 176.087 176.117 0.024 0.000 1.089 20 I CA -0.786 60.522 61.300 0.014 0.000 1.041 20 I CB 2.507 40.513 38.000 0.009 0.000 1.235 20 I HN 0.368 nan 8.210 nan 0.000 0.423 21 S N 4.657 120.381 115.700 0.040 0.000 2.482 21 S HA 0.842 5.312 4.470 -0.000 0.000 0.303 21 S C -0.323 174.325 174.600 0.079 0.000 1.091 21 S CA -0.528 57.707 58.200 0.058 0.000 1.057 21 S CB 1.628 64.865 63.200 0.062 0.000 1.031 21 S HN 1.063 nan 8.310 nan 0.000 0.485 22 V N -0.153 119.823 119.914 0.103 0.000 2.881 22 V HA 0.948 5.068 4.120 -0.000 0.000 0.316 22 V C -0.056 176.201 176.094 0.272 0.000 1.070 22 V CA -0.452 61.927 62.300 0.131 0.000 0.976 22 V CB 1.382 33.228 31.823 0.039 0.000 1.038 22 V HN 1.023 nan 8.190 nan 0.000 0.446 23 T N 0.784 115.492 114.554 0.258 0.000 2.903 23 T HA 0.833 5.183 4.350 -0.000 0.000 0.299 23 T C -0.102 174.784 174.700 0.310 0.000 1.093 23 T CA 0.831 63.089 62.100 0.264 0.000 1.002 23 T CB 1.015 69.966 68.868 0.139 0.000 1.127 23 T HN 2.694 nan 8.240 nan 0.000 0.488 24 G N 0.691 109.662 108.800 0.286 0.000 2.466 24 G HA2 0.504 4.464 3.960 -0.000 0.000 0.316 24 G HA3 0.504 4.464 3.960 -0.000 0.000 0.316 24 G C 0.110 175.160 174.900 0.251 0.000 1.270 24 G CA 0.032 45.286 45.100 0.257 0.000 0.982 24 G HN 2.341 nan 8.290 nan 0.000 0.506 25 G N -3.210 105.690 108.800 0.166 0.000 2.406 25 G HA2 0.460 4.420 3.960 -0.000 0.000 0.680 25 G HA3 0.460 4.420 3.960 -0.000 0.000 0.680 25 G C 0.884 175.838 174.900 0.089 0.000 1.338 25 G CA 0.883 46.052 45.100 0.116 0.000 0.941 25 G HN 2.291 nan 8.290 nan 0.000 0.633 26 V N -1.056 118.895 119.914 0.061 0.000 2.594 26 V HA -0.076 4.044 4.120 -0.000 0.000 0.253 26 V C 2.201 178.319 176.094 0.039 0.000 1.069 26 V CA 2.263 64.591 62.300 0.047 0.000 1.082 26 V CB -0.555 31.287 31.823 0.032 0.000 0.680 26 V HN 1.008 nan 8.190 nan 0.000 0.469 27 N N 1.994 120.721 118.700 0.045 0.000 2.515 27 N HA -0.040 4.700 4.740 -0.000 0.000 0.185 27 N C 0.875 176.400 175.510 0.025 0.000 1.109 27 N CA 0.964 54.034 53.050 0.032 0.000 0.903 27 N CB -0.380 38.129 38.487 0.036 0.000 0.969 27 N HN 0.776 nan 8.380 nan 0.000 0.450 28 T N -3.628 110.947 114.554 0.035 0.000 2.922 28 T HA 0.290 4.640 4.350 -0.000 0.000 0.281 28 T C 0.561 175.272 174.700 0.018 0.000 1.005 28 T CA -0.712 61.402 62.100 0.023 0.000 0.982 28 T CB 1.693 70.584 68.868 0.038 0.000 1.158 28 T HN -0.070 nan 8.240 nan 0.000 0.566 29 S N -0.275 115.429 115.700 0.007 0.000 2.577 29 S HA 0.238 4.708 4.470 -0.000 0.000 0.219 29 S C 0.305 174.907 174.600 0.004 0.000 0.962 29 S CA -0.634 57.564 58.200 -0.004 0.000 0.921 29 S CB -0.705 62.487 63.200 -0.014 0.000 0.789 29 S HN 0.573 nan 8.310 nan 0.000 0.497 30 V N 4.888 124.820 119.914 0.031 0.000 2.450 30 V HA 0.224 4.344 4.120 -0.000 0.000 0.281 30 V C 1.079 177.221 176.094 0.081 0.000 1.019 30 V CA -0.447 61.879 62.300 0.042 0.000 1.062 30 V CB -0.375 31.505 31.823 0.096 0.000 0.979 30 V HN 0.558 nan 8.190 nan 0.000 0.477 31 R N 3.571 124.096 120.500 0.042 0.000 3.772 31 R HA -0.290 4.050 4.340 -0.000 0.000 0.480 31 R C 0.548 176.982 176.300 0.224 0.000 0.241 31 R CA 1.997 58.188 56.100 0.153 0.000 1.508 31 R CB -0.985 29.411 30.300 0.161 0.000 0.956 31 R HN 0.856 nan 8.270 nan 0.000 0.583 32 H N 0.949 120.085 119.070 0.110 0.000 2.503 32 H HA 0.384 4.940 4.556 -0.000 0.000 0.296 32 H C 1.146 176.527 175.328 0.088 0.000 1.097 32 H CA 0.890 56.987 56.048 0.083 0.000 1.055 32 H CB 0.379 30.184 29.762 0.070 0.000 1.580 32 H HN 0.846 nan 8.280 nan 0.000 0.546 33 G N -0.462 108.455 108.800 0.195 0.000 2.175 33 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.244 33 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.244 33 G C 0.926 175.912 174.900 0.143 0.000 0.982 33 G CA -0.048 45.136 45.100 0.140 0.000 0.641 33 G HN 0.781 nan 8.290 nan 0.000 0.527 34 G N -0.432 108.488 108.800 0.200 0.000 2.699 34 G HA2 0.473 4.433 3.960 -0.000 0.000 0.246 34 G HA3 0.473 4.433 3.960 -0.000 0.000 0.246 34 G C 0.142 175.005 174.900 -0.061 0.000 1.219 34 G CA -0.212 44.884 45.100 -0.006 0.000 0.866 34 G HN 0.439 nan 8.290 nan 0.000 0.572 35 I N 0.766 121.155 120.570 -0.300 0.000 2.312 35 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 35 I C -0.842 175.057 176.117 -0.364 0.000 1.008 35 I CA -0.924 60.268 61.300 -0.180 0.000 1.226 35 I CB 0.408 38.319 38.000 -0.149 0.000 1.371 35 I HN 0.295 nan 8.210 nan 0.000 0.468 36 Y N 4.258 124.581 120.300 0.038 0.000 2.524 36 Y HA 0.439 4.988 4.550 -0.000 0.000 0.344 36 Y C 0.302 176.228 175.900 0.043 0.000 1.012 36 Y CA -1.097 57.026 58.100 0.038 0.000 1.068 36 Y CB 1.746 40.234 38.460 0.047 0.000 1.249 36 Y HN 0.156 nan 8.280 nan 0.000 0.468 37 V N 3.341 123.372 119.914 0.195 0.000 2.421 37 V HA 0.009 4.129 4.120 -0.000 0.000 0.271 37 V C 1.013 177.191 176.094 0.140 0.000 1.031 37 V CA 0.082 62.461 62.300 0.132 0.000 1.032 37 V CB 0.872 32.760 31.823 0.109 0.000 1.009 37 V HN 0.839 nan 8.190 nan 0.000 0.477 38 K N 3.722 124.192 120.400 0.116 0.000 2.098 38 K HA 0.320 4.640 4.320 -0.000 0.000 0.203 38 K C 0.622 177.266 176.600 0.073 0.000 1.051 38 K CA 1.096 57.439 56.287 0.093 0.000 0.957 38 K CB 0.272 32.825 32.500 0.088 0.000 0.738 38 K HN 0.823 nan 8.250 nan 0.000 0.447 39 A N 0.200 123.061 122.820 0.068 0.000 2.604 39 A HA 0.451 4.771 4.320 -0.000 0.000 0.295 39 A C -1.366 176.247 177.584 0.048 0.000 1.067 39 A CA -0.757 51.313 52.037 0.056 0.000 0.683 39 A CB 1.532 20.559 19.000 0.045 0.000 1.281 39 A HN 0.036 nan 8.150 nan 0.000 0.407 40 V N 0.048 119.988 119.914 0.042 0.000 2.435 40 V HA 0.725 4.845 4.120 -0.000 0.000 0.290 40 V C -0.173 175.935 176.094 0.023 0.000 1.030 40 V CA -0.634 61.680 62.300 0.024 0.000 0.881 40 V CB 0.870 32.696 31.823 0.005 0.000 0.983 40 V HN 0.671 nan 8.190 nan 0.000 0.445 41 I N 6.301 126.882 120.570 0.018 0.000 2.517 41 I HA 0.278 4.448 4.170 -0.000 0.000 0.285 41 I C -1.984 174.142 176.117 0.015 0.000 1.106 41 I CA -1.537 59.773 61.300 0.017 0.000 1.402 41 I CB 0.880 38.889 38.000 0.015 0.000 1.399 41 I HN 0.443 nan 8.210 nan 0.000 0.535 42 P HA -0.058 nan 4.420 nan 0.000 0.263 42 P C -0.200 177.108 177.300 0.013 0.000 1.175 42 P CA 0.390 63.499 63.100 0.016 0.000 0.761 42 P CB 0.337 32.047 31.700 0.016 0.000 0.794 43 Q N -0.743 119.064 119.800 0.012 0.000 2.406 43 Q HA -0.192 4.148 4.340 -0.000 0.000 0.236 43 Q C 0.822 176.826 176.000 0.007 0.000 0.799 43 Q CA 1.711 57.519 55.803 0.009 0.000 1.286 43 Q CB -2.264 26.479 28.738 0.009 0.000 1.615 43 Q HN 0.717 nan 8.270 nan 0.000 0.621 44 G N -1.478 107.326 108.800 0.006 0.000 2.535 44 G HA2 0.577 4.536 3.960 -0.000 0.000 0.303 44 G HA3 0.577 4.536 3.960 -0.000 0.000 0.303 44 G C 1.007 175.907 174.900 0.001 0.000 1.237 44 G CA -0.183 44.919 45.100 0.004 0.000 0.986 44 G HN 0.325 nan 8.290 nan 0.000 0.494 45 A N -0.160 122.660 122.820 0.001 0.000 1.865 45 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 45 A C 2.765 180.345 177.584 -0.006 0.000 1.191 45 A CA 2.940 54.977 52.037 -0.001 0.000 0.623 45 A CB -1.077 17.924 19.000 0.001 0.000 0.826 45 A HN 1.374 nan 8.150 nan 0.000 0.444 46 A N -0.722 122.091 122.820 -0.011 0.000 1.933 46 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 46 A C 2.064 179.620 177.584 -0.047 0.000 1.175 46 A CA 1.876 53.897 52.037 -0.027 0.000 0.628 46 A CB -0.562 18.420 19.000 -0.029 0.000 0.814 46 A HN 0.698 nan 8.150 nan 0.000 0.444 47 E N -0.074 120.108 120.200 -0.029 0.000 2.051 47 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 47 E C 2.139 178.732 176.600 -0.012 0.000 0.991 47 E CA 1.392 57.779 56.400 -0.022 0.000 0.799 47 E CB -0.082 29.619 29.700 0.001 0.000 0.748 47 E HN 0.569 nan 8.360 nan 0.000 0.449 48 S N 0.652 116.349 115.700 -0.005 0.000 2.382 48 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 48 S C 1.595 176.195 174.600 0.001 0.000 1.027 48 S CA 1.480 59.681 58.200 0.002 0.000 0.991 48 S CB -0.337 62.865 63.200 0.004 0.000 0.823 48 S HN 0.417 nan 8.310 nan 0.000 0.469 49 D N 0.234 120.631 120.400 -0.005 0.000 2.144 49 D HA -0.003 4.637 4.640 -0.000 0.000 0.200 49 D C 1.487 177.783 176.300 -0.006 0.000 0.978 49 D CA 1.429 55.429 54.000 -0.001 0.000 0.833 49 D CB -0.326 40.476 40.800 0.004 0.000 0.961 49 D HN 0.414 nan 8.370 nan 0.000 0.470 50 G N -0.257 108.521 108.800 -0.036 0.000 2.176 50 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.253 50 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.253 50 G C 1.265 176.135 174.900 -0.050 0.000 0.979 50 G CA 0.479 45.564 45.100 -0.026 0.000 0.641 50 G HN 0.396 nan 8.290 nan 0.000 0.530 51 R N -0.673 119.778 120.500 -0.081 0.000 2.237 51 R HA 0.409 4.749 4.340 -0.000 0.000 0.195 51 R C 0.951 177.193 176.300 -0.097 0.000 0.956 51 R CA 0.350 56.424 56.100 -0.043 0.000 1.029 51 R CB 0.432 30.765 30.300 0.055 0.000 0.972 51 R HN 0.459 nan 8.270 nan 0.000 0.493 52 I N 1.040 121.482 120.570 -0.212 0.000 2.359 52 I HA 0.235 4.405 4.170 -0.000 0.000 0.294 52 I C -0.556 175.278 176.117 -0.472 0.000 0.987 52 I CA -0.576 60.672 61.300 -0.086 0.000 1.225 52 I CB 1.409 39.425 38.000 0.027 0.000 1.366 52 I HN 0.062 nan 8.210 nan 0.000 0.466 53 H N 3.008 122.150 119.070 0.121 0.000 2.946 53 H HA 0.329 4.885 4.556 -0.000 0.000 0.365 53 H C -0.703 174.680 175.328 0.091 0.000 1.197 53 H CA -1.110 54.986 56.048 0.080 0.000 1.131 53 H CB 1.245 31.037 29.762 0.050 0.000 1.849 53 H HN 0.371 nan 8.280 nan 0.000 0.555 54 K N 0.617 121.140 120.400 0.204 0.000 2.511 54 K HA 0.126 4.446 4.320 -0.000 0.000 0.280 54 K C 0.780 177.470 176.600 0.150 0.000 1.008 54 K CA 1.402 57.775 56.287 0.144 0.000 1.050 54 K CB -0.281 32.282 32.500 0.105 0.000 0.889 54 K HN 0.934 nan 8.250 nan 0.000 0.484 55 G N 3.029 111.922 108.800 0.156 0.000 2.234 55 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.235 55 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.235 55 G C -0.387 174.667 174.900 0.257 0.000 0.997 55 G CA 0.126 45.325 45.100 0.165 0.000 0.623 55 G HN 0.733 nan 8.290 nan 0.000 0.514 56 D N 0.523 121.069 120.400 0.244 0.000 2.423 56 D HA 0.404 5.044 4.640 -0.000 0.000 0.238 56 D C 0.793 177.204 176.300 0.184 0.000 1.142 56 D CA 0.139 54.284 54.000 0.241 0.000 0.884 56 D CB 0.724 41.685 40.800 0.269 0.000 1.199 56 D HN 0.490 nan 8.370 nan 0.000 0.438 57 R N 1.118 121.653 120.500 0.060 0.000 2.346 57 R HA 0.401 4.741 4.340 -0.000 0.000 0.311 57 R C -1.210 174.949 176.300 -0.235 0.000 0.983 57 R CA -0.695 55.259 56.100 -0.244 0.000 0.880 57 R CB 0.836 30.932 30.300 -0.340 0.000 1.100 57 R HN 0.147 nan 8.270 nan 0.000 0.453 58 V N 7.301 127.055 119.914 -0.267 0.000 2.385 58 V HA 0.121 4.241 4.120 -0.000 0.000 0.269 58 V C 1.095 177.051 176.094 -0.229 0.000 1.043 58 V CA -0.177 61.988 62.300 -0.224 0.000 0.906 58 V CB 1.272 32.991 31.823 -0.174 0.000 0.995 58 V HN 0.859 nan 8.190 nan 0.000 0.467 59 L N 3.757 124.849 121.223 -0.218 0.000 2.298 59 L HA 0.508 4.847 4.340 -0.000 0.000 0.209 59 L C 0.937 177.710 176.870 -0.161 0.000 1.084 59 L CA 0.891 55.621 54.840 -0.182 0.000 0.816 59 L CB 0.140 42.098 42.059 -0.168 0.000 0.967 59 L HN 0.766 nan 8.230 nan 0.000 0.460 60 A N -0.818 121.893 122.820 -0.181 0.000 2.608 60 A HA 0.672 4.992 4.320 -0.000 0.000 0.292 60 A C -1.562 175.914 177.584 -0.180 0.000 1.066 60 A CA -0.410 51.528 52.037 -0.164 0.000 0.676 60 A CB 1.611 20.513 19.000 -0.163 0.000 1.277 60 A HN -0.233 nan 8.150 nan 0.000 0.413 61 V N 2.079 121.909 119.914 -0.141 0.000 2.577 61 V HA 0.412 4.532 4.120 -0.000 0.000 0.303 61 V C -0.177 175.866 176.094 -0.086 0.000 1.042 61 V CA -0.718 61.511 62.300 -0.119 0.000 0.872 61 V CB 1.475 33.247 31.823 -0.085 0.000 0.998 61 V HN 0.976 nan 8.190 nan 0.000 0.423 62 N N 3.772 122.435 118.700 -0.062 0.000 2.716 62 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 62 N C 1.168 176.684 175.510 0.009 0.000 1.033 62 N CA 1.769 54.831 53.050 0.021 0.000 0.727 62 N CB -0.992 37.509 38.487 0.023 0.000 0.950 62 N HN 1.613 nan 8.380 nan 0.000 0.541 63 G N -3.360 105.416 108.800 -0.040 0.000 2.176 63 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 63 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 63 G C -0.109 174.766 174.900 -0.042 0.000 0.979 63 G CA 0.258 45.344 45.100 -0.023 0.000 0.641 63 G HN 0.532 nan 8.290 nan 0.000 0.530 64 V N 1.184 121.064 119.914 -0.056 0.000 2.448 64 V HA 0.717 4.837 4.120 -0.000 0.000 0.295 64 V C 0.844 176.897 176.094 -0.068 0.000 1.025 64 V CA -0.105 62.164 62.300 -0.051 0.000 0.859 64 V CB 1.613 33.413 31.823 -0.039 0.000 0.988 64 V HN 0.603 nan 8.190 nan 0.000 0.431 65 S N 4.058 119.721 115.700 -0.062 0.000 2.572 65 S HA 0.272 4.741 4.470 -0.000 0.000 0.279 65 S C 0.734 175.293 174.600 -0.068 0.000 1.341 65 S CA -0.341 57.817 58.200 -0.071 0.000 1.043 65 S CB 0.344 63.510 63.200 -0.057 0.000 0.887 65 S HN 0.614 nan 8.310 nan 0.000 0.516 66 L N 2.526 123.700 121.223 -0.081 0.000 2.627 66 L HA 0.234 4.574 4.340 -0.000 0.000 0.232 66 L C 1.012 177.847 176.870 -0.058 0.000 1.150 66 L CA -0.040 54.755 54.840 -0.076 0.000 0.917 66 L CB -0.641 41.359 42.059 -0.098 0.000 1.104 66 L HN 0.746 nan 8.230 nan 0.000 0.445 67 E N 1.093 121.263 120.200 -0.049 0.000 2.558 67 E HA 0.072 4.422 4.350 -0.000 0.000 0.255 67 E C 1.303 177.890 176.600 -0.021 0.000 0.968 67 E CA 0.974 57.355 56.400 -0.032 0.000 0.939 67 E CB 0.282 29.966 29.700 -0.026 0.000 0.921 67 E HN 0.339 nan 8.360 nan 0.000 0.477 68 G N 2.496 111.290 108.800 -0.009 0.000 2.162 68 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 68 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 68 G C 0.294 175.193 174.900 -0.002 0.000 0.976 68 G CA 0.080 45.179 45.100 -0.001 0.000 0.655 68 G HN 0.970 nan 8.290 nan 0.000 0.533 69 A N 0.799 123.613 122.820 -0.011 0.000 2.409 69 A HA 0.685 5.005 4.320 -0.000 0.000 0.262 69 A C 1.091 178.678 177.584 0.006 0.000 1.113 69 A CA 1.049 53.078 52.037 -0.014 0.000 0.790 69 A CB 0.188 19.166 19.000 -0.038 0.000 1.046 69 A HN 1.743 nan 8.150 nan 0.000 0.496 70 T N -0.267 114.296 114.554 0.014 0.000 2.766 70 T HA 0.111 4.461 4.350 -0.000 0.000 0.295 70 T C 1.237 175.970 174.700 0.055 0.000 1.024 70 T CA 0.387 62.514 62.100 0.045 0.000 1.018 70 T CB 0.313 69.208 68.868 0.045 0.000 1.002 70 T HN 0.710 nan 8.240 nan 0.000 0.532 71 H N 0.863 119.938 119.070 0.009 0.000 2.319 71 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 71 H C 1.646 176.977 175.328 0.004 0.000 1.092 71 H CA 1.754 57.808 56.048 0.010 0.000 1.302 71 H CB 0.054 29.825 29.762 0.016 0.000 1.373 71 H HN 0.419 nan 8.280 nan 0.000 0.497 72 K N 0.931 121.385 120.400 0.089 0.000 2.057 72 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 72 K C 2.387 178.967 176.600 -0.033 0.000 1.050 72 K CA 0.898 57.208 56.287 0.038 0.000 0.935 72 K CB -0.474 32.067 32.500 0.068 0.000 0.715 72 K HN 0.537 nan 8.250 nan 0.000 0.439 73 Q N 0.134 119.920 119.800 -0.025 0.000 2.061 73 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 73 Q C 2.123 178.080 176.000 -0.073 0.000 0.984 73 Q CA 1.751 57.531 55.803 -0.038 0.000 0.846 73 Q CB -0.289 28.434 28.738 -0.024 0.000 0.902 73 Q HN 0.338 nan 8.270 nan 0.000 0.421 74 A N 0.392 123.146 122.820 -0.110 0.000 1.883 74 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 74 A C 2.361 179.848 177.584 -0.162 0.000 1.186 74 A CA 1.594 53.545 52.037 -0.143 0.000 0.624 74 A CB -0.837 18.057 19.000 -0.177 0.000 0.822 74 A HN 0.227 nan 8.150 nan 0.000 0.444 75 V N 0.248 120.028 119.914 -0.223 0.000 2.343 75 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 75 V C 2.575 178.616 176.094 -0.089 0.000 1.051 75 V CA 2.146 64.345 62.300 -0.168 0.000 1.036 75 V CB -0.736 30.983 31.823 -0.173 0.000 0.654 75 V HN 0.507 nan 8.190 nan 0.000 0.451 76 E N 0.037 120.195 120.200 -0.070 0.000 2.106 76 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 76 E C 2.356 178.930 176.600 -0.043 0.000 0.984 76 E CA 1.696 58.070 56.400 -0.043 0.000 0.806 76 E CB -0.594 29.088 29.700 -0.030 0.000 0.750 76 E HN 0.582 nan 8.360 nan 0.000 0.458 77 T N 1.722 116.243 114.554 -0.054 0.000 2.746 77 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 77 T C 2.114 176.783 174.700 -0.050 0.000 1.039 77 T CA 0.786 62.856 62.100 -0.051 0.000 1.142 77 T CB -0.189 68.644 68.868 -0.059 0.000 0.866 77 T HN 0.078 nan 8.240 nan 0.000 0.444 78 L N 0.178 121.364 121.223 -0.061 0.000 2.093 78 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 78 L C 2.828 179.676 176.870 -0.036 0.000 1.085 78 L CA 1.331 56.140 54.840 -0.053 0.000 0.755 78 L CB -0.350 41.672 42.059 -0.062 0.000 0.904 78 L HN 0.126 nan 8.230 nan 0.000 0.435 79 R N -0.393 120.087 120.500 -0.034 0.000 2.119 79 R HA -0.011 4.329 4.340 -0.000 0.000 0.222 79 R C 0.482 176.772 176.300 -0.018 0.000 1.088 79 R CA 0.467 56.554 56.100 -0.023 0.000 0.984 79 R CB -0.137 30.151 30.300 -0.020 0.000 0.884 79 R HN 0.261 nan 8.270 nan 0.000 0.447 80 N N 1.778 120.466 118.700 -0.020 0.000 3.254 80 N HA 0.008 4.748 4.740 -0.000 0.000 0.308 80 N C -0.662 174.840 175.510 -0.014 0.000 1.281 80 N CA 0.405 53.445 53.050 -0.016 0.000 1.212 80 N CB 0.491 38.968 38.487 -0.016 0.000 1.478 80 N HN 0.253 nan 8.380 nan 0.000 0.548 81 T N -4.283 110.265 114.554 -0.011 0.000 2.812 81 T HA 0.741 5.091 4.350 -0.000 0.000 0.294 81 T C 0.582 175.279 174.700 -0.005 0.000 1.159 81 T CA -0.972 61.123 62.100 -0.008 0.000 1.008 81 T CB 1.659 70.521 68.868 -0.009 0.000 1.289 81 T HN 0.066 nan 8.240 nan 0.000 0.514 82 G N -0.590 108.209 108.800 -0.002 0.000 2.543 82 G HA2 0.405 4.365 3.960 -0.000 0.000 0.267 82 G HA3 0.405 4.365 3.960 -0.000 0.000 0.267 82 G C 0.559 175.459 174.900 -0.000 0.000 1.406 82 G CA -0.063 45.036 45.100 -0.001 0.000 1.048 82 G HN 0.764 nan 8.290 nan 0.000 0.548 83 Q N -1.574 118.226 119.800 -0.000 0.000 2.230 83 Q HA 0.043 4.383 4.340 -0.000 0.000 0.202 83 Q C 0.465 176.466 176.000 0.002 0.000 0.963 83 Q CA 0.879 56.682 55.803 0.000 0.000 0.866 83 Q CB -0.092 28.646 28.738 -0.000 0.000 0.931 83 Q HN 0.171 nan 8.270 nan 0.000 0.452 84 V N 0.949 120.865 119.914 0.004 0.000 2.448 84 V HA 0.479 4.599 4.120 -0.000 0.000 0.295 84 V C -0.937 175.167 176.094 0.017 0.000 1.025 84 V CA -0.870 61.435 62.300 0.008 0.000 0.859 84 V CB 1.993 33.817 31.823 0.003 0.000 0.988 84 V HN -0.020 nan 8.190 nan 0.000 0.431 85 V N 4.121 124.051 119.914 0.027 0.000 2.540 85 V HA 0.391 4.511 4.120 -0.000 0.000 0.302 85 V C -0.195 175.951 176.094 0.087 0.000 1.035 85 V CA -0.738 61.586 62.300 0.039 0.000 0.873 85 V CB 1.678 33.508 31.823 0.012 0.000 0.992 85 V HN 0.908 nan 8.190 nan 0.000 0.428 86 H N 5.522 124.574 119.070 -0.031 0.000 2.668 86 H HA 0.597 5.153 4.556 -0.000 0.000 0.303 86 H C -1.255 174.040 175.328 -0.055 0.000 1.074 86 H CA -0.555 55.472 56.048 -0.036 0.000 1.406 86 H CB 0.779 30.521 29.762 -0.032 0.000 1.442 86 H HN 0.485 nan 8.280 nan 0.000 0.482 87 L N 6.151 127.302 121.223 -0.121 0.000 2.365 87 L HA 0.278 4.618 4.340 -0.000 0.000 0.273 87 L C -0.981 175.678 176.870 -0.352 0.000 1.000 87 L CA -1.055 53.643 54.840 -0.236 0.000 0.819 87 L CB 2.131 44.104 42.059 -0.144 0.000 1.284 87 L HN 0.467 nan 8.230 nan 0.000 0.418 88 L N 4.011 125.009 121.223 -0.375 0.000 2.313 88 L HA 0.686 5.026 4.340 -0.000 0.000 0.283 88 L C -1.159 175.482 176.870 -0.381 0.000 1.013 88 L CA -0.008 54.612 54.840 -0.366 0.000 0.816 88 L CB 1.400 43.276 42.059 -0.305 0.000 1.236 88 L HN 0.406 nan 8.230 nan 0.000 0.419 89 L N 3.697 124.589 121.223 -0.552 0.000 2.333 89 L HA 0.618 4.958 4.340 -0.000 0.000 0.263 89 L C -0.498 176.128 176.870 -0.406 0.000 1.014 89 L CA -0.496 53.991 54.840 -0.589 0.000 0.820 89 L CB 1.937 43.397 42.059 -0.999 0.000 1.352 89 L HN 0.588 nan 8.230 nan 0.000 0.421 90 E N 1.471 121.571 120.200 -0.166 0.000 2.171 90 E HA 0.304 4.654 4.350 -0.000 0.000 0.271 90 E C -1.032 175.700 176.600 0.221 0.000 0.916 90 E CA -0.984 55.438 56.400 0.037 0.000 0.774 90 E CB 1.587 31.301 29.700 0.023 0.000 1.128 90 E HN 0.402 nan 8.360 nan 0.000 0.403 91 K N 2.915 123.541 120.400 0.377 0.000 2.416 91 K HA 0.233 4.553 4.320 -0.000 0.000 0.283 91 K C -0.101 176.623 176.600 0.207 0.000 1.037 91 K CA 0.070 56.579 56.287 0.369 0.000 0.995 91 K CB 0.873 33.504 32.500 0.219 0.000 0.938 91 K HN 0.546 nan 8.250 nan 0.000 0.475 92 G N 3.002 111.920 108.800 0.198 0.000 2.616 92 G HA2 0.111 4.071 3.960 -0.000 0.000 0.268 92 G HA3 0.111 4.071 3.960 -0.000 0.000 0.268 92 G C -0.720 174.233 174.900 0.089 0.000 1.213 92 G CA -0.623 44.568 45.100 0.152 0.000 0.926 92 G HN 0.604 nan 8.290 nan 0.000 0.523 93 Q N -0.012 119.825 119.800 0.062 0.000 2.337 93 Q HA 0.322 4.662 4.340 -0.000 0.000 0.270 93 Q C 0.806 176.816 176.000 0.017 0.000 1.002 93 Q CA 0.566 56.387 55.803 0.030 0.000 0.888 93 Q CB 1.042 29.791 28.738 0.017 0.000 1.222 93 Q HN 0.843 nan 8.270 nan 0.000 0.400 94 S N 0.000 115.700 115.700 -0.000 0.000 2.498 94 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 94 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 94 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517