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 1ljo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMVLPNQMV KSMVGKIIRV EMKGEENQLV GKLEGVDDYM NLYLTNAMEC DATA SEQUENCE KGEEKVRSLG EIVLRGNNVV LIQPQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 1 G C 0.000 174.898 174.900 -0.003 0.000 0.000 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 2 A N -0.509 122.310 122.820 -0.003 0.000 2.594 2 A HA 0.957 5.278 4.320 0.001 0.000 0.291 2 A C -0.641 176.940 177.584 -0.004 0.000 1.105 2 A CA 0.176 52.211 52.037 -0.004 0.000 0.694 2 A CB 1.505 20.503 19.000 -0.003 0.000 1.291 2 A HN 1.980 nan 8.150 nan 0.000 0.410 3 M N -0.465 119.132 119.600 -0.005 0.000 2.603 3 M HA 0.711 5.191 4.480 0.001 0.000 0.275 3 M C -1.953 174.344 176.300 -0.005 0.000 1.226 3 M CA -0.773 54.524 55.300 -0.005 0.000 0.870 3 M CB 1.769 34.366 32.600 -0.005 0.000 1.716 3 M HN 0.323 nan 8.290 nan 0.000 0.482 4 V N 3.005 122.916 119.914 -0.005 0.000 2.350 4 V HA 0.413 4.533 4.120 0.001 0.000 0.276 4 V C 0.069 176.158 176.094 -0.007 0.000 1.028 4 V CA -0.632 61.664 62.300 -0.006 0.000 0.860 4 V CB 1.205 33.025 31.823 -0.005 0.000 0.990 4 V HN 0.737 nan 8.190 nan 0.000 0.453 5 L N 7.210 128.427 121.223 -0.009 0.000 2.456 5 L HA 0.136 4.477 4.340 0.001 0.000 0.272 5 L C -1.163 175.700 176.870 -0.011 0.000 1.189 5 L CA -1.109 53.724 54.840 -0.012 0.000 0.846 5 L CB 0.624 42.674 42.059 -0.015 0.000 1.111 5 L HN 0.425 nan 8.230 nan 0.000 0.475 6 P HA -0.169 nan 4.420 nan 0.000 0.215 6 P C 0.854 178.147 177.300 -0.010 0.000 1.157 6 P CA 1.555 64.649 63.100 -0.010 0.000 0.874 6 P CB 0.100 31.794 31.700 -0.011 0.000 0.790 7 N N -1.082 117.608 118.700 -0.017 0.000 2.205 7 N HA -0.190 4.550 4.740 0.001 0.000 0.186 7 N C 1.850 177.354 175.510 -0.011 0.000 1.015 7 N CA 0.743 53.783 53.050 -0.017 0.000 0.862 7 N CB -0.232 38.237 38.487 -0.030 0.000 0.986 7 N HN 0.335 nan 8.380 nan 0.000 0.429 8 Q N 0.132 119.925 119.800 -0.011 0.000 2.079 8 Q HA -0.146 4.194 4.340 0.001 0.000 0.200 8 Q C 2.036 178.033 176.000 -0.005 0.000 0.974 8 Q CA 1.147 56.945 55.803 -0.007 0.000 0.840 8 Q CB -0.091 28.642 28.738 -0.008 0.000 0.898 8 Q HN 0.332 nan 8.270 nan 0.000 0.430 9 M N 0.384 119.981 119.600 -0.005 0.000 2.086 9 M HA -0.134 4.347 4.480 0.001 0.000 0.261 9 M C 1.969 178.268 176.300 -0.002 0.000 1.067 9 M CA 1.463 56.761 55.300 -0.003 0.000 1.116 9 M CB -0.322 32.276 32.600 -0.003 0.000 1.348 9 M HN -0.006 nan 8.290 nan 0.000 0.407 10 V N 0.207 120.120 119.914 -0.000 0.000 2.343 10 V HA -0.290 3.831 4.120 0.001 0.000 0.247 10 V C 2.414 178.511 176.094 0.004 0.000 1.051 10 V CA 2.162 64.464 62.300 0.003 0.000 1.036 10 V CB -0.993 30.834 31.823 0.007 0.000 0.654 10 V HN 0.562 nan 8.190 nan 0.000 0.451 11 K N 0.799 121.201 120.400 0.004 0.000 2.147 11 K HA -0.172 4.149 4.320 0.001 0.000 0.205 11 K C 2.292 178.893 176.600 0.002 0.000 1.049 11 K CA 1.548 57.838 56.287 0.005 0.000 0.936 11 K CB -0.205 32.297 32.500 0.005 0.000 0.722 11 K HN 0.626 nan 8.250 nan 0.000 0.446 12 S N 0.059 115.759 115.700 -0.000 0.000 2.474 12 S HA -0.101 4.369 4.470 0.001 0.000 0.235 12 S C 1.706 176.305 174.600 -0.003 0.000 0.997 12 S CA 0.783 58.982 58.200 -0.002 0.000 0.949 12 S CB -0.185 63.014 63.200 -0.002 0.000 0.766 12 S HN 0.306 nan 8.310 nan 0.000 0.517 13 M N 1.421 121.020 119.600 -0.003 0.000 2.556 13 M HA 0.206 4.687 4.480 0.001 0.000 0.245 13 M C -0.064 176.230 176.300 -0.010 0.000 1.128 13 M CA -0.039 55.257 55.300 -0.006 0.000 1.069 13 M CB 0.094 32.691 32.600 -0.005 0.000 1.469 13 M HN 0.092 nan 8.290 nan 0.000 0.494 14 V N 1.238 121.148 119.914 -0.007 0.000 2.673 14 V HA 0.121 4.242 4.120 0.001 0.000 0.303 14 V C 1.341 177.425 176.094 -0.017 0.000 1.046 14 V CA 1.347 63.640 62.300 -0.011 0.000 1.126 14 V CB 0.368 32.191 31.823 -0.001 0.000 0.934 14 V HN 0.806 nan 8.190 nan 0.000 0.487 15 G N 3.999 112.782 108.800 -0.029 0.000 2.199 15 G HA2 -0.214 3.747 3.960 0.001 0.000 0.254 15 G HA3 -0.214 3.747 3.960 0.001 0.000 0.254 15 G C 0.178 175.060 174.900 -0.029 0.000 0.982 15 G CA 0.358 45.440 45.100 -0.029 0.000 0.632 15 G HN 0.616 nan 8.290 nan 0.000 0.529 16 K N -0.172 120.211 120.400 -0.027 0.000 2.306 16 K HA 0.704 5.025 4.320 0.001 0.000 0.236 16 K C 0.008 176.591 176.600 -0.028 0.000 1.013 16 K CA -1.232 55.041 56.287 -0.024 0.000 0.857 16 K CB 1.470 33.960 32.500 -0.017 0.000 1.214 16 K HN 0.002 nan 8.250 nan 0.000 0.449 17 I N 3.226 123.782 120.570 -0.024 0.000 2.441 17 I HA 0.248 4.419 4.170 0.001 0.000 0.287 17 I C 0.440 176.546 176.117 -0.018 0.000 1.049 17 I CA -0.119 61.167 61.300 -0.024 0.000 1.381 17 I CB -0.193 37.795 38.000 -0.020 0.000 1.409 17 I HN 0.564 nan 8.210 nan 0.000 0.523 18 I N 3.845 124.404 120.570 -0.018 0.000 3.042 18 I HA 0.677 4.847 4.170 0.001 0.000 0.310 18 I C -0.504 175.608 176.117 -0.009 0.000 1.117 18 I CA -1.168 60.125 61.300 -0.012 0.000 1.003 18 I CB 2.558 40.551 38.000 -0.010 0.000 1.228 18 I HN 0.531 nan 8.210 nan 0.000 0.443 19 R N 3.125 123.622 120.500 -0.005 0.000 2.494 19 R HA 0.791 5.131 4.340 0.001 0.000 0.305 19 R C -2.001 174.300 176.300 0.001 0.000 0.959 19 R CA -0.534 55.565 56.100 -0.002 0.000 0.864 19 R CB 2.049 32.348 30.300 -0.002 0.000 1.159 19 R HN 0.682 nan 8.270 nan 0.000 0.446 20 V N 3.518 123.434 119.914 0.003 0.000 2.588 20 V HA 0.325 4.446 4.120 0.001 0.000 0.304 20 V C -0.580 175.519 176.094 0.008 0.000 1.042 20 V CA -0.823 61.481 62.300 0.007 0.000 0.877 20 V CB 1.691 33.520 31.823 0.011 0.000 0.996 20 V HN 0.814 nan 8.190 nan 0.000 0.425 21 E N 4.835 125.040 120.200 0.008 0.000 2.133 21 E HA 0.529 4.880 4.350 0.001 0.000 0.274 21 E C -1.041 175.565 176.600 0.011 0.000 0.930 21 E CA -0.743 55.662 56.400 0.008 0.000 0.770 21 E CB 1.070 30.774 29.700 0.007 0.000 1.104 21 E HN 0.506 nan 8.360 nan 0.000 0.403 22 M N 3.951 123.557 119.600 0.011 0.000 2.423 22 M HA 0.215 4.696 4.480 0.001 0.000 0.335 22 M C 0.916 177.223 176.300 0.011 0.000 1.177 22 M CA -0.336 54.972 55.300 0.013 0.000 1.038 22 M CB 1.483 34.092 32.600 0.014 0.000 1.641 22 M HN 0.581 nan 8.290 nan 0.000 0.455 23 K N 1.930 122.337 120.400 0.011 0.000 2.057 23 K HA -0.059 4.262 4.320 0.001 0.000 0.207 23 K C 1.201 177.806 176.600 0.008 0.000 1.049 23 K CA 1.649 57.942 56.287 0.010 0.000 0.931 23 K CB -0.052 32.454 32.500 0.011 0.000 0.714 23 K HN 0.933 nan 8.250 nan 0.000 0.440 24 G N 0.803 109.608 108.800 0.009 0.000 3.678 24 G HA2 0.051 4.012 3.960 0.001 0.000 0.287 24 G HA3 0.051 4.012 3.960 0.001 0.000 0.287 24 G C -0.672 174.233 174.900 0.007 0.000 1.280 24 G CA -0.197 44.907 45.100 0.007 0.000 1.118 24 G HN 0.137 nan 8.290 nan 0.000 0.563 25 E N 0.108 120.312 120.200 0.008 0.000 2.304 25 E HA 0.086 4.436 4.350 0.001 0.000 0.277 25 E C 0.414 177.017 176.600 0.006 0.000 0.898 25 E CA -0.332 56.072 56.400 0.007 0.000 0.764 25 E CB 1.681 31.387 29.700 0.009 0.000 1.216 25 E HN 0.503 nan 8.360 nan 0.000 0.419 26 E N 1.542 121.746 120.200 0.005 0.000 2.318 26 E HA 0.058 4.409 4.350 0.001 0.000 0.193 26 E C 0.085 176.687 176.600 0.004 0.000 0.998 26 E CA 0.259 56.662 56.400 0.005 0.000 0.859 26 E CB 0.371 30.073 29.700 0.004 0.000 0.812 26 E HN 0.157 nan 8.360 nan 0.000 0.492 27 N N 1.574 120.277 118.700 0.005 0.000 2.430 27 N HA 0.181 4.921 4.740 0.001 0.000 0.298 27 N C -0.648 174.865 175.510 0.005 0.000 1.130 27 N CA -0.483 52.569 53.050 0.004 0.000 0.894 27 N CB 1.617 40.107 38.487 0.004 0.000 1.209 27 N HN 0.016 nan 8.380 nan 0.000 0.503 28 Q N 0.274 120.077 119.800 0.004 0.000 2.312 28 Q HA 0.474 4.815 4.340 0.001 0.000 0.236 28 Q C -0.486 175.517 176.000 0.005 0.000 0.965 28 Q CA -0.294 55.512 55.803 0.005 0.000 0.894 28 Q CB 0.858 29.598 28.738 0.003 0.000 1.225 28 Q HN 0.295 nan 8.270 nan 0.000 0.478 29 L N 1.362 122.588 121.223 0.005 0.000 2.307 29 L HA 0.575 4.916 4.340 0.001 0.000 0.284 29 L C -0.843 176.028 176.870 0.001 0.000 1.023 29 L CA -0.612 54.231 54.840 0.005 0.000 0.810 29 L CB 1.394 43.459 42.059 0.009 0.000 1.231 29 L HN 0.417 nan 8.230 nan 0.000 0.423 30 V N 1.957 121.869 119.914 -0.003 0.000 2.531 30 V HA 0.976 5.097 4.120 0.001 0.000 0.301 30 V C 0.302 176.387 176.094 -0.014 0.000 1.034 30 V CA -0.381 61.915 62.300 -0.008 0.000 0.865 30 V CB 1.666 33.485 31.823 -0.007 0.000 0.995 30 V HN 0.992 nan 8.190 nan 0.000 0.424 31 G N 3.199 111.985 108.800 -0.022 0.000 2.495 31 G HA2 0.431 4.391 3.960 0.001 0.000 0.294 31 G HA3 0.431 4.391 3.960 0.001 0.000 0.294 31 G C -1.697 173.173 174.900 -0.050 0.000 1.397 31 G CA -0.848 44.230 45.100 -0.036 0.000 0.790 31 G HN 0.612 nan 8.290 nan 0.000 0.486 32 K N 0.243 120.600 120.400 -0.073 0.000 2.297 32 K HA 0.427 4.747 4.320 0.001 0.000 0.286 32 K C -0.536 175.993 176.600 -0.119 0.000 1.053 32 K CA -0.658 55.579 56.287 -0.084 0.000 0.940 32 K CB 0.994 33.441 32.500 -0.089 0.000 1.019 32 K HN 0.343 nan 8.250 nan 0.000 0.475 33 L N 5.409 126.579 121.223 -0.087 0.000 2.407 33 L HA 0.091 4.432 4.340 0.001 0.000 0.282 33 L C 0.705 177.510 176.870 -0.110 0.000 1.110 33 L CA 0.700 55.488 54.840 -0.087 0.000 0.863 33 L CB 0.556 42.591 42.059 -0.039 0.000 1.207 33 L HN 0.748 nan 8.230 nan 0.000 0.454 34 E N 3.512 123.592 120.200 -0.201 0.000 2.340 34 E HA 0.310 4.661 4.350 0.001 0.000 0.194 34 E C 0.464 177.054 176.600 -0.017 0.000 0.996 34 E CA 0.597 56.885 56.400 -0.187 0.000 0.869 34 E CB 0.788 30.203 29.700 -0.476 0.000 0.835 34 E HN 0.755 nan 8.360 nan 0.000 0.493 35 G N 0.030 108.856 108.800 0.045 0.000 2.667 35 G HA2 0.450 4.411 3.960 0.001 0.000 0.294 35 G HA3 0.450 4.411 3.960 0.001 0.000 0.294 35 G C -1.792 173.178 174.900 0.116 0.000 1.467 35 G CA -0.261 44.916 45.100 0.128 0.000 0.852 35 G HN 0.005 nan 8.290 nan 0.000 0.521 36 V N 0.638 120.606 119.914 0.089 0.000 3.120 36 V HA 0.809 4.929 4.120 0.001 0.000 0.303 36 V C -1.730 174.408 176.094 0.074 0.000 1.238 36 V CA -0.488 61.859 62.300 0.078 0.000 1.008 36 V CB 2.470 34.325 31.823 0.052 0.000 1.064 36 V HN 1.255 nan 8.190 nan 0.000 0.434 37 D N 1.735 122.186 120.400 0.086 0.000 2.687 37 D HA 0.467 5.108 4.640 0.001 0.000 0.264 37 D C 0.208 176.551 176.300 0.071 0.000 1.091 37 D CA -0.444 53.613 54.000 0.096 0.000 1.123 37 D CB 0.875 41.767 40.800 0.154 0.000 1.407 37 D HN 0.344 nan 8.370 nan 0.000 0.591 38 D N -1.260 119.156 120.400 0.027 0.000 2.309 38 D HA -0.117 4.524 4.640 0.001 0.000 0.212 38 D C 0.671 176.835 176.300 -0.226 0.000 0.968 38 D CA 1.121 55.040 54.000 -0.135 0.000 0.882 38 D CB -0.118 40.526 40.800 -0.260 0.000 0.918 38 D HN 0.408 nan 8.370 nan 0.000 0.503 39 Y N -0.498 119.807 120.300 0.009 0.000 2.461 39 Y HA 0.248 4.798 4.550 0.001 0.000 0.277 39 Y C 1.146 177.052 175.900 0.011 0.000 1.182 39 Y CA -0.106 57.999 58.100 0.008 0.000 1.276 39 Y CB -0.148 38.316 38.460 0.007 0.000 1.087 39 Y HN -0.215 nan 8.280 nan 0.000 0.519 40 M N -0.061 119.609 119.600 0.117 0.000 2.751 40 M HA -0.288 4.192 4.480 0.001 0.000 0.199 40 M C -0.748 175.606 176.300 0.090 0.000 0.550 40 M CA 0.328 55.676 55.300 0.080 0.000 0.640 40 M CB -1.293 31.338 32.600 0.053 0.000 2.351 40 M HN 0.238 nan 8.290 nan 0.000 0.613 41 N N 1.436 120.204 118.700 0.114 0.000 2.479 41 N HA 0.541 5.282 4.740 0.001 0.000 0.257 41 N C -0.460 175.102 175.510 0.087 0.000 1.232 41 N CA 0.380 53.483 53.050 0.087 0.000 0.920 41 N CB 0.723 39.256 38.487 0.076 0.000 1.105 41 N HN 0.372 nan 8.380 nan 0.000 0.444 42 L N 1.824 123.099 121.223 0.086 0.000 2.381 42 L HA 0.368 4.709 4.340 0.001 0.000 0.268 42 L C -1.012 175.958 176.870 0.165 0.000 0.997 42 L CA -1.014 53.887 54.840 0.101 0.000 0.818 42 L CB 1.598 43.696 42.059 0.066 0.000 1.310 42 L HN 0.425 nan 8.230 nan 0.000 0.416 43 Y N 4.161 124.469 120.300 0.013 0.000 2.345 43 Y HA 0.634 5.184 4.550 0.000 0.000 0.331 43 Y C -1.341 174.564 175.900 0.008 0.000 0.959 43 Y CA -1.167 56.939 58.100 0.010 0.000 1.204 43 Y CB 0.883 39.349 38.460 0.010 0.000 1.135 43 Y HN 0.382 nan 8.280 nan 0.000 0.477 44 L N 5.856 127.028 121.223 -0.085 0.000 2.331 44 L HA 0.711 5.052 4.340 0.001 0.000 0.275 44 L C 0.126 176.810 176.870 -0.309 0.000 1.022 44 L CA -0.918 53.792 54.840 -0.217 0.000 0.812 44 L CB 2.228 44.250 42.059 -0.063 0.000 1.257 44 L HN 0.690 nan 8.230 nan 0.000 0.435 45 T N -2.480 111.896 114.554 -0.297 0.000 2.924 45 T HA 0.368 4.718 4.350 0.001 0.000 0.291 45 T C 0.137 174.778 174.700 -0.099 0.000 1.045 45 T CA -0.795 61.185 62.100 -0.200 0.000 1.015 45 T CB 1.608 70.333 68.868 -0.239 0.000 1.103 45 T HN 0.656 nan 8.240 nan 0.000 0.496 46 N N -0.489 118.181 118.700 -0.050 0.000 2.708 46 N HA -0.171 4.570 4.740 0.001 0.000 0.249 46 N C 0.255 175.749 175.510 -0.026 0.000 1.097 46 N CA 0.840 53.872 53.050 -0.031 0.000 0.710 46 N CB -1.622 36.843 38.487 -0.036 0.000 1.032 46 N HN 1.138 nan 8.380 nan 0.000 0.551 47 A N 0.409 123.217 122.820 -0.021 0.000 2.332 47 A HA 0.683 5.004 4.320 0.001 0.000 0.258 47 A C 0.777 178.358 177.584 -0.004 0.000 1.087 47 A CA -0.143 51.886 52.037 -0.013 0.000 0.802 47 A CB 0.524 19.520 19.000 -0.006 0.000 1.042 47 A HN 0.407 nan 8.150 nan 0.000 0.489 48 M N -0.192 119.406 119.600 -0.003 0.000 2.569 48 M HA 0.625 5.106 4.480 0.001 0.000 0.279 48 M C -0.868 175.433 176.300 0.002 0.000 1.253 48 M CA -0.511 54.789 55.300 0.000 0.000 0.867 48 M CB 1.850 34.449 32.600 -0.002 0.000 1.727 48 M HN 0.640 nan 8.290 nan 0.000 0.467 49 E N 1.161 121.362 120.200 0.003 0.000 2.174 49 E HA 0.581 4.932 4.350 0.001 0.000 0.282 49 E C -1.699 174.903 176.600 0.002 0.000 0.992 49 E CA -0.561 55.842 56.400 0.004 0.000 0.803 49 E CB 1.245 30.948 29.700 0.005 0.000 1.090 49 E HN 0.790 nan 8.360 nan 0.000 0.396 50 C N 3.312 122.613 119.300 0.002 0.000 2.971 50 C HA 0.495 4.956 4.460 0.001 0.000 0.310 50 C C -0.559 174.432 174.990 0.002 0.000 1.285 50 C CA -0.870 58.148 59.018 0.001 0.000 1.593 50 C CB 1.690 29.430 27.740 -0.000 0.000 2.076 50 C HN 0.731 nan 8.230 nan 0.000 0.472 51 K N 1.319 121.719 120.400 0.001 0.000 2.679 51 K HA 0.498 4.818 4.320 0.001 0.000 0.188 51 K C 0.528 177.129 176.600 0.001 0.000 1.055 51 K CA 0.540 56.828 56.287 0.001 0.000 1.006 51 K CB 0.839 33.340 32.500 0.001 0.000 1.317 51 K HN 1.149 nan 8.250 nan 0.000 0.584 52 G N 1.639 110.439 108.800 0.001 0.000 2.527 52 G HA2 -0.285 3.676 3.960 0.001 0.000 0.262 52 G HA3 -0.285 3.676 3.960 0.001 0.000 0.262 52 G C 0.318 175.218 174.900 -0.001 0.000 1.153 52 G CA -0.334 44.766 45.100 0.000 0.000 0.954 52 G HN 0.489 nan 8.290 nan 0.000 0.552 53 E N 2.004 122.204 120.200 -0.001 0.000 2.489 53 E HA 0.152 4.503 4.350 0.001 0.000 0.193 53 E C 0.339 176.938 176.600 -0.001 0.000 1.057 53 E CA 0.367 56.766 56.400 -0.001 0.000 0.866 53 E CB 0.298 29.997 29.700 -0.001 0.000 0.916 53 E HN 0.513 nan 8.360 nan 0.000 0.500 54 E N 1.540 121.740 120.200 -0.000 0.000 2.115 54 E HA 0.147 4.497 4.350 0.001 0.000 0.282 54 E C -0.073 176.527 176.600 -0.000 0.000 0.987 54 E CA -0.636 55.764 56.400 -0.000 0.000 0.797 54 E CB 1.427 31.127 29.700 0.000 0.000 1.086 54 E HN -0.119 nan 8.360 nan 0.000 0.397 55 K N 1.962 122.362 120.400 -0.000 0.000 2.276 55 K HA 0.124 4.445 4.320 0.001 0.000 0.283 55 K C 0.519 177.119 176.600 0.001 0.000 1.044 55 K CA -0.156 56.131 56.287 -0.000 0.000 0.944 55 K CB 0.735 33.235 32.500 -0.001 0.000 1.012 55 K HN 0.277 nan 8.250 nan 0.000 0.472 56 V N 0.956 120.871 119.914 0.001 0.000 3.484 56 V HA 0.468 4.588 4.120 0.001 0.000 0.252 56 V C 0.174 176.270 176.094 0.002 0.000 1.282 56 V CA -0.134 62.167 62.300 0.002 0.000 1.104 56 V CB -0.171 31.653 31.823 0.002 0.000 0.868 56 V HN 0.630 nan 8.190 nan 0.000 0.457 57 R N 0.084 120.585 120.500 0.003 0.000 2.566 57 R HA 0.600 4.941 4.340 0.001 0.000 0.271 57 R C -1.208 175.094 176.300 0.004 0.000 1.071 57 R CA -0.257 55.845 56.100 0.004 0.000 0.915 57 R CB 2.264 32.567 30.300 0.005 0.000 1.228 57 R HN 0.282 nan 8.270 nan 0.000 0.449 58 S N 2.449 118.152 115.700 0.004 0.000 2.499 58 S HA 0.372 4.842 4.470 0.001 0.000 0.279 58 S C 0.976 175.581 174.600 0.007 0.000 1.219 58 S CA -0.465 57.737 58.200 0.004 0.000 1.062 58 S CB 0.885 64.087 63.200 0.004 0.000 0.978 58 S HN 0.481 nan 8.310 nan 0.000 0.489 59 L N 2.267 123.496 121.223 0.009 0.000 2.624 59 L HA 0.355 4.696 4.340 0.001 0.000 0.222 59 L C 1.527 178.409 176.870 0.020 0.000 1.046 59 L CA 0.264 55.113 54.840 0.015 0.000 0.872 59 L CB -0.761 41.308 42.059 0.017 0.000 1.190 59 L HN 0.922 nan 8.230 nan 0.000 0.487 60 G N 1.150 109.960 108.800 0.015 0.000 2.527 60 G HA2 -0.260 3.701 3.960 0.001 0.000 0.262 60 G HA3 -0.260 3.701 3.960 0.001 0.000 0.262 60 G C -0.197 174.723 174.900 0.033 0.000 1.153 60 G CA -0.211 44.901 45.100 0.020 0.000 0.954 60 G HN 0.297 nan 8.290 nan 0.000 0.552 61 E N 1.345 121.586 120.200 0.068 0.000 2.259 61 E HA 0.534 4.884 4.350 0.001 0.000 0.281 61 E C 0.369 177.061 176.600 0.153 0.000 1.037 61 E CA 0.375 56.863 56.400 0.146 0.000 0.854 61 E CB 1.005 30.836 29.700 0.220 0.000 1.051 61 E HN 0.768 nan 8.360 nan 0.000 0.409 62 I N -1.422 119.263 120.570 0.192 0.000 2.913 62 I HA 0.559 4.730 4.170 0.001 0.000 0.302 62 I C -1.064 175.180 176.117 0.211 0.000 1.246 62 I CA -1.317 60.071 61.300 0.147 0.000 1.010 62 I CB 1.933 39.981 38.000 0.080 0.000 1.259 62 I HN 0.104 nan 8.210 nan 0.000 0.434 63 V N 5.163 125.152 119.914 0.126 0.000 2.409 63 V HA 0.479 4.599 4.120 0.001 0.000 0.291 63 V C -0.083 176.052 176.094 0.068 0.000 1.020 63 V CA -0.460 61.906 62.300 0.110 0.000 0.848 63 V CB 1.688 33.526 31.823 0.025 0.000 0.990 63 V HN 0.507 nan 8.190 nan 0.000 0.430 64 L N 4.419 125.686 121.223 0.073 0.000 2.295 64 L HA 0.610 4.951 4.340 0.001 0.000 0.285 64 L C 0.232 177.127 176.870 0.042 0.000 1.035 64 L CA -0.779 54.091 54.840 0.049 0.000 0.806 64 L CB 1.448 43.535 42.059 0.047 0.000 1.214 64 L HN 0.533 nan 8.230 nan 0.000 0.426 65 R N 1.498 122.015 120.500 0.029 0.000 2.370 65 R HA 0.178 4.519 4.340 0.001 0.000 0.309 65 R C 1.162 177.483 176.300 0.036 0.000 1.059 65 R CA 0.412 56.526 56.100 0.024 0.000 0.981 65 R CB 1.071 31.377 30.300 0.011 0.000 0.972 65 R HN 0.741 nan 8.270 nan 0.000 0.437 66 G N 4.115 112.946 108.800 0.051 0.000 2.469 66 G HA2 -0.370 3.591 3.960 0.001 0.000 0.219 66 G HA3 -0.370 3.591 3.960 0.001 0.000 0.219 66 G C 0.918 175.854 174.900 0.060 0.000 1.150 66 G CA 0.981 46.122 45.100 0.069 0.000 0.763 66 G HN 0.845 nan 8.290 nan 0.000 0.561 67 N N 0.621 119.354 118.700 0.055 0.000 2.550 67 N HA -0.042 4.698 4.740 0.001 0.000 0.186 67 N C 0.879 176.408 175.510 0.031 0.000 1.110 67 N CA 0.679 53.756 53.050 0.046 0.000 0.912 67 N CB -0.249 38.263 38.487 0.043 0.000 0.968 67 N HN 0.194 nan 8.380 nan 0.000 0.448 68 N N 0.338 119.054 118.700 0.027 0.000 2.203 68 N HA 0.118 4.858 4.740 0.001 0.000 0.207 68 N C -0.495 175.027 175.510 0.021 0.000 1.130 68 N CA -0.101 52.961 53.050 0.021 0.000 0.861 68 N CB 1.277 39.774 38.487 0.016 0.000 1.005 68 N HN 0.008 nan 8.380 nan 0.000 0.507 69 V N 1.238 121.167 119.914 0.026 0.000 2.530 69 V HA 0.099 4.220 4.120 0.001 0.000 0.282 69 V C 1.419 177.525 176.094 0.020 0.000 1.048 69 V CA -0.011 62.303 62.300 0.024 0.000 0.997 69 V CB 1.931 33.772 31.823 0.029 0.000 0.987 69 V HN -0.115 nan 8.190 nan 0.000 0.477 70 V N 4.926 124.849 119.914 0.016 0.000 2.627 70 V HA 0.314 4.434 4.120 0.001 0.000 0.239 70 V C 0.276 176.377 176.094 0.011 0.000 1.077 70 V CA 0.647 62.955 62.300 0.013 0.000 1.103 70 V CB 0.435 32.264 31.823 0.010 0.000 0.802 70 V HN 0.634 nan 8.190 nan 0.000 0.482 71 L N 0.110 121.339 121.223 0.010 0.000 2.445 71 L HA 0.610 4.950 4.340 0.001 0.000 0.262 71 L C -1.860 175.014 176.870 0.008 0.000 0.974 71 L CA -0.505 54.340 54.840 0.008 0.000 0.822 71 L CB 2.458 44.521 42.059 0.006 0.000 1.339 71 L HN 0.083 nan 8.230 nan 0.000 0.409 72 I N 3.909 124.483 120.570 0.007 0.000 2.465 72 I HA 0.442 4.613 4.170 0.001 0.000 0.291 72 I C -0.935 175.183 176.117 0.003 0.000 1.014 72 I CA -0.420 60.884 61.300 0.006 0.000 1.093 72 I CB 1.997 40.002 38.000 0.007 0.000 1.267 72 I HN 0.600 nan 8.210 nan 0.000 0.431 73 Q N 7.954 127.755 119.800 0.001 0.000 2.285 73 Q HA 0.489 4.830 4.340 0.001 0.000 0.269 73 Q C -2.717 173.281 176.000 -0.002 0.000 1.030 73 Q CA -1.803 54.000 55.803 -0.000 0.000 0.788 73 Q CB 2.977 31.715 28.738 -0.000 0.000 1.266 73 Q HN 0.246 nan 8.270 nan 0.000 0.438 74 P HA -0.014 nan 4.420 nan 0.000 0.266 74 P C -1.005 176.292 177.300 -0.005 0.000 1.195 74 P CA 0.093 63.190 63.100 -0.005 0.000 0.768 74 P CB 0.761 32.458 31.700 -0.005 0.000 0.838 75 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 75 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 75 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 75 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 75 Q HN 0.000 nan 8.270 nan 0.000 0.481