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 2ifq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASECE VKCMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 V N 4.530 124.420 119.914 -0.040 0.000 2.557 2 V HA 0.042 4.164 4.120 0.004 0.000 0.301 2 V C 0.409 176.564 176.094 0.102 0.000 1.026 2 V CA 0.773 63.114 62.300 0.068 0.000 1.137 2 V CB 0.180 32.124 31.823 0.202 0.000 0.917 2 V HN 0.276 nan 8.190 nan 0.000 0.484 3 K N 4.300 124.756 120.400 0.093 0.000 2.205 3 K HA 0.410 4.732 4.320 0.004 0.000 0.279 3 K C -0.254 176.382 176.600 0.060 0.000 1.027 3 K CA -0.538 55.784 56.287 0.059 0.000 0.932 3 K CB 0.913 33.432 32.500 0.031 0.000 1.032 3 K HN 0.589 nan 8.250 nan 0.000 0.466 4 Q N 2.883 122.708 119.800 0.041 0.000 2.267 4 Q HA 0.223 4.566 4.340 0.004 0.000 0.255 4 Q C -0.831 175.178 176.000 0.015 0.000 0.923 4 Q CA -0.289 55.529 55.803 0.024 0.000 0.925 4 Q CB 0.704 29.453 28.738 0.018 0.000 1.195 4 Q HN 0.436 nan 8.270 nan 0.000 0.417 5 I N 4.084 124.659 120.570 0.008 0.000 2.331 5 I HA 0.206 4.379 4.170 0.004 0.000 0.292 5 I C 0.170 176.293 176.117 0.011 0.000 0.998 5 I CA -0.055 61.260 61.300 0.025 0.000 1.267 5 I CB 1.523 39.568 38.000 0.076 0.000 1.386 5 I HN 0.778 nan 8.210 nan 0.000 0.476 6 E N 3.864 124.074 120.200 0.015 0.000 2.812 6 E HA 0.166 4.518 4.350 0.004 0.000 0.211 6 E C -0.392 176.213 176.600 0.009 0.000 0.986 6 E CA -0.013 56.391 56.400 0.006 0.000 1.119 6 E CB 0.874 30.577 29.700 0.005 0.000 1.046 6 E HN 0.694 nan 8.360 nan 0.000 0.474 7 S N -1.501 114.211 115.700 0.019 0.000 2.595 7 S HA 0.299 4.771 4.470 0.004 0.000 0.270 7 S C 0.520 175.141 174.600 0.036 0.000 1.145 7 S CA -0.805 57.406 58.200 0.017 0.000 0.825 7 S CB 2.290 65.501 63.200 0.018 0.000 1.107 7 S HN -0.040 nan 8.310 nan 0.000 0.461 8 K N 0.527 120.938 120.400 0.017 0.000 2.057 8 K HA -0.092 4.230 4.320 0.004 0.000 0.207 8 K C 1.648 178.302 176.600 0.089 0.000 1.049 8 K CA 2.185 58.492 56.287 0.033 0.000 0.931 8 K CB -0.846 31.652 32.500 -0.003 0.000 0.714 8 K HN 0.717 nan 8.250 nan 0.000 0.440 9 T N 0.805 115.390 114.554 0.053 0.000 2.684 9 T HA -0.154 4.199 4.350 0.004 0.000 0.267 9 T C 1.874 176.603 174.700 0.049 0.000 1.036 9 T CA 1.451 63.577 62.100 0.044 0.000 1.148 9 T CB -0.337 68.546 68.868 0.024 0.000 0.863 9 T HN 0.431 nan 8.240 nan 0.000 0.436 10 A N 0.776 123.628 122.820 0.053 0.000 1.933 10 A HA -0.030 4.292 4.320 0.004 0.000 0.218 10 A C 2.018 179.632 177.584 0.049 0.000 1.175 10 A CA 1.318 53.378 52.037 0.039 0.000 0.628 10 A CB -0.960 18.061 19.000 0.035 0.000 0.814 10 A HN 0.478 nan 8.150 nan 0.000 0.444 11 F N 0.315 120.221 119.950 -0.072 0.000 2.102 11 F HA -0.201 4.329 4.527 0.004 0.000 0.298 11 F C 2.470 178.194 175.800 -0.126 0.000 1.105 11 F CA 2.324 60.257 58.000 -0.111 0.000 1.239 11 F CB -0.294 38.646 39.000 -0.099 0.000 0.991 11 F HN 0.203 nan 8.300 nan 0.000 0.474 12 Q N 0.551 120.393 119.800 0.069 0.000 2.084 12 Q HA -0.191 4.152 4.340 0.004 0.000 0.202 12 Q C 2.120 178.063 176.000 -0.095 0.000 0.978 12 Q CA 2.091 57.875 55.803 -0.032 0.000 0.844 12 Q CB -0.354 28.410 28.738 0.044 0.000 0.898 12 Q HN 0.526 nan 8.270 nan 0.000 0.426 13 E N -0.635 119.529 120.200 -0.061 0.000 2.150 13 E HA -0.143 4.210 4.350 0.004 0.000 0.193 13 E C 1.778 178.317 176.600 -0.101 0.000 0.985 13 E CA 0.816 57.177 56.400 -0.064 0.000 0.814 13 E CB -0.118 29.561 29.700 -0.035 0.000 0.752 13 E HN 0.392 nan 8.360 nan 0.000 0.466 14 A N 1.011 123.742 122.820 -0.149 0.000 1.898 14 A HA -0.142 4.181 4.320 0.004 0.000 0.216 14 A C 2.151 179.599 177.584 -0.226 0.000 1.181 14 A CA 0.926 52.854 52.037 -0.182 0.000 0.620 14 A CB -0.551 18.314 19.000 -0.224 0.000 0.819 14 A HN 0.133 nan 8.150 nan 0.000 0.442 15 L N -0.506 120.522 121.223 -0.325 0.000 2.046 15 L HA -0.206 4.136 4.340 0.004 0.000 0.208 15 L C 2.144 178.920 176.870 -0.158 0.000 1.077 15 L CA 1.544 56.204 54.840 -0.301 0.000 0.747 15 L CB -0.734 41.078 42.059 -0.413 0.000 0.896 15 L HN 0.300 nan 8.230 nan 0.000 0.432 16 D N 0.352 120.678 120.400 -0.123 0.000 2.117 16 D HA -0.156 4.486 4.640 0.004 0.000 0.197 16 D C 2.180 178.444 176.300 -0.061 0.000 0.987 16 D CA 1.536 55.493 54.000 -0.071 0.000 0.829 16 D CB -0.081 40.688 40.800 -0.052 0.000 0.961 16 D HN 0.290 nan 8.370 nan 0.000 0.460 17 A N 0.470 123.248 122.820 -0.070 0.000 2.172 17 A HA 0.081 4.404 4.320 0.004 0.000 0.216 17 A C 2.147 179.700 177.584 -0.052 0.000 1.154 17 A CA 1.527 53.532 52.037 -0.054 0.000 0.701 17 A CB -0.395 18.573 19.000 -0.054 0.000 0.789 17 A HN 0.211 nan 8.150 nan 0.000 0.465 18 A N -1.223 121.557 122.820 -0.066 0.000 2.066 18 A HA 0.391 4.714 4.320 0.004 0.000 0.218 18 A C 1.996 179.559 177.584 -0.035 0.000 1.157 18 A CA 1.502 53.505 52.037 -0.057 0.000 0.670 18 A CB -1.024 17.930 19.000 -0.075 0.000 0.804 18 A HN 1.872 nan 8.150 nan 0.000 0.453 19 G N 0.777 109.560 108.800 -0.029 0.000 2.591 19 G HA2 -0.426 3.537 3.960 0.004 0.000 0.298 19 G HA3 -0.426 3.537 3.960 0.004 0.000 0.298 19 G C 0.476 175.370 174.900 -0.010 0.000 1.195 19 G CA 0.881 45.971 45.100 -0.017 0.000 0.989 19 G HN 0.924 nan 8.290 nan 0.000 0.551 20 D N 1.371 121.767 120.400 -0.005 0.000 2.339 20 D HA 0.152 4.794 4.640 0.004 0.000 0.217 20 D C 0.823 177.123 176.300 0.000 0.000 1.050 20 D CA 0.450 54.451 54.000 0.001 0.000 0.856 20 D CB -0.040 40.762 40.800 0.002 0.000 0.922 20 D HN 0.621 nan 8.370 nan 0.000 0.518 21 K N 0.400 120.796 120.400 -0.007 0.000 2.270 21 K HA 0.199 4.522 4.320 0.004 0.000 0.276 21 K C -0.051 176.540 176.600 -0.015 0.000 1.023 21 K CA -0.955 55.324 56.287 -0.013 0.000 0.955 21 K CB 1.274 33.761 32.500 -0.023 0.000 0.975 21 K HN 0.028 nan 8.250 nan 0.000 0.471 22 L N 3.304 124.514 121.223 -0.021 0.000 2.490 22 L HA 0.024 4.366 4.340 0.004 0.000 0.274 22 L C -0.887 175.940 176.870 -0.072 0.000 1.201 22 L CA 0.398 55.227 54.840 -0.018 0.000 0.869 22 L CB 0.723 42.763 42.059 -0.032 0.000 1.123 22 L HN 0.273 nan 8.230 nan 0.000 0.484 23 V N 5.948 125.852 119.914 -0.017 0.000 2.448 23 V HA 0.460 4.583 4.120 0.004 0.000 0.295 23 V C -0.437 175.625 176.094 -0.053 0.000 1.025 23 V CA -0.713 61.543 62.300 -0.073 0.000 0.859 23 V CB 1.736 33.527 31.823 -0.053 0.000 0.988 23 V HN 0.522 nan 8.190 nan 0.000 0.431 24 V N 5.619 125.380 119.914 -0.256 0.000 2.384 24 V HA 0.506 4.628 4.120 0.004 0.000 0.287 24 V C -0.249 175.826 176.094 -0.033 0.000 1.020 24 V CA -0.604 61.519 62.300 -0.296 0.000 0.850 24 V CB 1.849 33.401 31.823 -0.452 0.000 0.987 24 V HN 0.603 nan 8.190 nan 0.000 0.436 25 V N 3.411 123.317 119.914 -0.012 0.000 2.417 25 V HA 0.423 4.546 4.120 0.004 0.000 0.291 25 V C -0.428 175.573 176.094 -0.155 0.000 1.024 25 V CA -0.514 61.765 62.300 -0.035 0.000 0.861 25 V CB 1.886 33.689 31.823 -0.033 0.000 0.985 25 V HN 0.894 nan 8.190 nan 0.000 0.436 26 D N 4.142 124.347 120.400 -0.325 0.000 2.359 26 D HA 0.338 4.981 4.640 0.004 0.000 0.230 26 D C -0.838 175.112 176.300 -0.584 0.000 1.118 26 D CA -0.331 53.283 54.000 -0.642 0.000 0.844 26 D CB 0.651 40.817 40.800 -1.058 0.000 1.059 26 D HN 0.273 nan 8.370 nan 0.000 0.493 27 F N 2.356 122.045 119.950 -0.435 0.000 2.404 27 F HA 0.355 4.884 4.527 0.004 0.000 0.358 27 F C 0.967 176.540 175.800 -0.378 0.000 1.120 27 F CA -0.142 57.668 58.000 -0.317 0.000 1.144 27 F CB 1.213 40.065 39.000 -0.246 0.000 1.133 27 F HN 0.095 nan 8.300 nan 0.000 0.495 28 S N 1.363 116.953 115.700 -0.183 0.000 2.697 28 S HA 0.933 5.405 4.470 0.004 0.000 0.289 28 S C -1.061 173.358 174.600 -0.303 0.000 1.149 28 S CA -0.779 57.256 58.200 -0.275 0.000 0.850 28 S CB 2.037 65.062 63.200 -0.292 0.000 1.151 28 S HN 0.672 nan 8.310 nan 0.000 0.491 29 A N 0.316 122.847 122.820 -0.481 0.000 2.498 29 A HA 0.662 4.985 4.320 0.004 0.000 0.298 29 A C 0.727 177.937 177.584 -0.624 0.000 1.075 29 A CA -0.162 51.478 52.037 -0.662 0.000 0.714 29 A CB 0.772 18.988 19.000 -1.305 0.000 1.299 29 A HN 0.874 nan 8.150 nan 0.000 0.407 30 T N -1.837 112.462 114.554 -0.425 0.000 3.035 30 T HA -0.079 4.273 4.350 0.004 0.000 0.268 30 T C 1.078 175.706 174.700 -0.119 0.000 1.109 30 T CA 1.496 63.482 62.100 -0.190 0.000 1.119 30 T CB -0.354 68.490 68.868 -0.041 0.000 0.900 30 T HN 0.899 nan 8.240 nan 0.000 0.503 31 W N 0.151 121.448 121.300 -0.005 0.000 3.290 31 W HA 0.496 5.158 4.660 0.002 0.000 0.287 31 W C 0.180 176.699 176.519 -0.001 0.000 1.288 31 W CA -1.430 55.914 57.345 -0.002 0.000 1.725 31 W CB -1.002 28.456 29.460 -0.004 0.000 1.103 31 W HN 0.183 nan 8.180 nan 0.000 0.670 32 C N 3.524 122.644 119.300 -0.299 0.000 2.303 32 C HA 0.574 5.036 4.460 0.004 0.000 0.341 32 C C 2.115 177.061 174.990 -0.072 0.000 1.244 32 C CA 0.537 59.427 59.018 -0.214 0.000 1.765 32 C CB 0.099 27.494 27.740 -0.574 0.000 2.379 32 C HN 0.501 nan 8.230 nan 0.000 0.530 33 G N 6.384 115.202 108.800 0.031 0.000 2.433 33 G HA2 -0.090 3.873 3.960 0.004 0.000 0.216 33 G HA3 -0.090 3.873 3.960 0.004 0.000 0.216 33 G C -0.726 174.185 174.900 0.018 0.000 1.186 33 G CA 0.954 46.074 45.100 0.034 0.000 0.779 33 G HN 0.622 nan 8.290 nan 0.000 0.543 34 P HA -0.039 nan 4.420 nan 0.000 0.218 34 P C 1.820 179.132 177.300 0.020 0.000 1.148 34 P CA 0.937 64.060 63.100 0.037 0.000 0.822 34 P CB -0.113 31.617 31.700 0.050 0.000 0.784 35 C N -0.388 118.883 119.300 -0.048 0.000 2.432 35 C HA -0.108 4.355 4.460 0.004 0.000 0.277 35 C C 2.453 177.423 174.990 -0.034 0.000 1.249 35 C CA 0.912 59.877 59.018 -0.087 0.000 1.725 35 C CB -1.385 26.236 27.740 -0.198 0.000 2.028 35 C HN 0.287 nan 8.230 nan 0.000 0.477 36 K N 0.490 120.872 120.400 -0.029 0.000 2.097 36 K HA -0.100 4.223 4.320 0.004 0.000 0.206 36 K C 1.965 178.591 176.600 0.043 0.000 1.049 36 K CA 1.398 57.687 56.287 0.003 0.000 0.933 36 K CB -0.236 32.265 32.500 0.002 0.000 0.717 36 K HN 0.521 nan 8.250 nan 0.000 0.442 37 M N 0.110 119.742 119.600 0.053 0.000 2.175 37 M HA -0.114 4.369 4.480 0.004 0.000 0.264 37 M C 2.181 178.551 176.300 0.117 0.000 1.063 37 M CA 1.389 56.733 55.300 0.073 0.000 1.119 37 M CB -0.032 32.608 32.600 0.065 0.000 1.377 37 M HN 0.137 nan 8.290 nan 0.000 0.415 38 I N -0.296 120.366 120.570 0.153 0.000 3.603 38 I HA -0.114 4.059 4.170 0.004 0.000 0.297 38 I C 2.186 178.483 176.117 0.301 0.000 1.269 38 I CA 0.371 61.826 61.300 0.258 0.000 1.361 38 I CB -0.067 38.136 38.000 0.338 0.000 1.063 38 I HN 0.181 nan 8.210 nan 0.000 0.448 39 K N 1.655 122.174 120.400 0.199 0.000 2.032 39 K HA -0.157 4.166 4.320 0.004 0.000 0.209 39 K C -0.749 176.007 176.600 0.260 0.000 1.048 39 K CA 1.802 58.213 56.287 0.206 0.000 0.927 39 K CB -0.838 31.723 32.500 0.101 0.000 0.712 39 K HN 0.237 nan 8.250 nan 0.000 0.441 40 P HA -0.143 nan 4.420 nan 0.000 0.216 40 P C 1.059 178.516 177.300 0.262 0.000 1.153 40 P CA 0.991 64.204 63.100 0.189 0.000 0.848 40 P CB -0.079 31.704 31.700 0.138 0.000 0.787 41 F N -0.928 119.115 119.950 0.155 0.000 2.186 41 F HA -0.105 4.424 4.527 0.005 0.000 0.299 41 F C 2.088 177.991 175.800 0.172 0.000 1.090 41 F CA 0.909 58.994 58.000 0.141 0.000 1.307 41 F CB -0.868 38.213 39.000 0.136 0.000 1.019 41 F HN -0.224 nan 8.300 nan 0.000 0.489 42 F N 0.350 120.352 119.950 0.087 0.000 2.095 42 F HA -0.267 4.263 4.527 0.004 0.000 0.298 42 F C 2.931 178.619 175.800 -0.186 0.000 1.104 42 F CA 2.386 60.376 58.000 -0.017 0.000 1.232 42 F CB -0.918 38.198 39.000 0.193 0.000 0.987 42 F HN 0.114 nan 8.300 nan 0.000 0.475 43 H N -0.282 118.763 119.070 -0.041 0.000 2.353 43 H HA -0.142 4.416 4.556 0.004 0.000 0.300 43 H C 2.497 177.633 175.328 -0.319 0.000 1.090 43 H CA 1.748 57.684 56.048 -0.185 0.000 1.327 43 H CB -0.345 29.395 29.762 -0.037 0.000 1.383 43 H HN 0.436 nan 8.280 nan 0.000 0.508 44 S N 0.512 116.121 115.700 -0.152 0.000 2.359 44 S HA -0.147 4.326 4.470 0.004 0.000 0.224 44 S C 2.471 176.801 174.600 -0.450 0.000 1.035 44 S CA 1.358 59.419 58.200 -0.231 0.000 1.018 44 S CB -0.903 62.215 63.200 -0.136 0.000 0.876 44 S HN 0.426 nan 8.310 nan 0.000 0.448 45 L N 2.245 123.073 121.223 -0.658 0.000 2.127 45 L HA -0.099 4.244 4.340 0.004 0.000 0.211 45 L C 3.160 179.497 176.870 -0.889 0.000 1.089 45 L CA 1.443 55.911 54.840 -0.620 0.000 0.757 45 L CB -0.879 40.829 42.059 -0.584 0.000 0.899 45 L HN 0.649 nan 8.230 nan 0.000 0.434 46 S N -0.691 114.157 115.700 -1.420 0.000 2.419 46 S HA -0.191 4.281 4.470 0.004 0.000 0.233 46 S C 1.675 175.911 174.600 -0.606 0.000 1.016 46 S CA 1.164 58.516 58.200 -1.412 0.000 0.974 46 S CB -0.250 62.225 63.200 -1.208 0.000 0.786 46 S HN 0.520 nan 8.310 nan 0.000 0.492 47 E N 1.090 120.987 120.200 -0.505 0.000 2.170 47 E HA -0.009 4.343 4.350 0.004 0.000 0.191 47 E C 2.101 178.557 176.600 -0.241 0.000 0.981 47 E CA 0.772 56.993 56.400 -0.298 0.000 0.830 47 E CB -0.088 29.472 29.700 -0.233 0.000 0.775 47 E HN 0.664 nan 8.360 nan 0.000 0.470 48 K N 0.415 120.638 120.400 -0.294 0.000 2.062 48 K HA -0.072 4.251 4.320 0.004 0.000 0.205 48 K C -0.012 176.334 176.600 -0.423 0.000 1.051 48 K CA 0.831 56.896 56.287 -0.370 0.000 0.941 48 K CB 0.173 32.384 32.500 -0.483 0.000 0.719 48 K HN 0.012 nan 8.250 nan 0.000 0.440 49 Y N 1.490 121.745 120.300 -0.074 0.000 2.931 49 Y HA 0.117 4.669 4.550 0.004 0.000 0.330 49 Y C 1.097 177.035 175.900 0.064 0.000 1.115 49 Y CA -0.601 57.525 58.100 0.043 0.000 1.283 49 Y CB 1.079 39.642 38.460 0.172 0.000 1.215 49 Y HN 0.142 nan 8.280 nan 0.000 0.534 50 S N -0.464 115.291 115.700 0.091 0.000 2.423 50 S HA -0.196 4.277 4.470 0.004 0.000 0.231 50 S C 1.306 175.957 174.600 0.085 0.000 1.014 50 S CA 1.420 59.654 58.200 0.056 0.000 0.965 50 S CB -0.197 63.007 63.200 0.006 0.000 0.785 50 S HN 0.711 nan 8.310 nan 0.000 0.495 51 N N 0.195 118.964 118.700 0.115 0.000 2.398 51 N HA 0.235 4.977 4.740 0.004 0.000 0.188 51 N C -0.854 174.694 175.510 0.063 0.000 1.122 51 N CA -0.041 53.057 53.050 0.080 0.000 0.866 51 N CB 0.470 38.999 38.487 0.071 0.000 0.970 51 N HN 0.208 nan 8.380 nan 0.000 0.462 52 V N 1.426 121.398 119.914 0.096 0.000 2.628 52 V HA 0.347 4.469 4.120 0.004 0.000 0.306 52 V C -0.282 175.783 176.094 -0.049 0.000 1.045 52 V CA -0.881 61.394 62.300 -0.042 0.000 0.905 52 V CB 2.130 33.877 31.823 -0.128 0.000 0.997 52 V HN 0.021 nan 8.190 nan 0.000 0.436 53 I N 4.122 124.584 120.570 -0.179 0.000 2.331 53 I HA 0.420 4.592 4.170 0.004 0.000 0.292 53 I C -0.645 175.306 176.117 -0.277 0.000 0.998 53 I CA -0.085 61.147 61.300 -0.113 0.000 1.267 53 I CB 0.919 38.861 38.000 -0.096 0.000 1.386 53 I HN 0.413 nan 8.210 nan 0.000 0.476 54 F N 6.831 126.719 119.950 -0.104 0.000 2.444 54 F HA 0.567 5.096 4.527 0.004 0.000 0.342 54 F C 0.078 175.892 175.800 0.024 0.000 1.121 54 F CA -0.512 57.423 58.000 -0.108 0.000 0.997 54 F CB 1.361 40.118 39.000 -0.404 0.000 1.130 54 F HN 0.126 nan 8.300 nan 0.000 0.454 55 L N 2.880 124.259 121.223 0.260 0.000 2.370 55 L HA 0.585 4.928 4.340 0.004 0.000 0.266 55 L C -0.738 176.236 176.870 0.172 0.000 1.002 55 L CA -0.855 54.075 54.840 0.151 0.000 0.818 55 L CB 2.580 44.635 42.059 -0.008 0.000 1.325 55 L HN 0.522 nan 8.230 nan 0.000 0.418 56 E N 1.363 121.604 120.200 0.069 0.000 2.199 56 E HA 0.557 4.910 4.350 0.004 0.000 0.269 56 E C -1.457 175.057 176.600 -0.144 0.000 0.899 56 E CA -0.674 55.686 56.400 -0.068 0.000 0.772 56 E CB 3.132 32.829 29.700 -0.006 0.000 1.155 56 E HN 0.174 nan 8.360 nan 0.000 0.408 57 V N 2.823 122.564 119.914 -0.287 0.000 2.407 57 V HA 0.122 4.244 4.120 0.004 0.000 0.291 57 V C -0.504 175.490 176.094 -0.167 0.000 1.018 57 V CA -0.873 61.276 62.300 -0.252 0.000 0.842 57 V CB 1.692 33.236 31.823 -0.464 0.000 0.996 57 V HN 0.649 nan 8.190 nan 0.000 0.426 58 D N 3.804 124.147 120.400 -0.096 0.000 2.325 58 D HA 0.134 4.777 4.640 0.004 0.000 0.251 58 D C 1.133 177.416 176.300 -0.028 0.000 1.196 58 D CA -0.164 53.791 54.000 -0.076 0.000 0.866 58 D CB 2.068 42.832 40.800 -0.060 0.000 1.101 58 D HN 0.388 nan 8.370 nan 0.000 0.476 59 V N 1.717 121.624 119.914 -0.012 0.000 2.515 59 V HA -0.122 4.000 4.120 0.004 0.000 0.250 59 V C 1.284 177.400 176.094 0.038 0.000 1.058 59 V CA 1.286 63.608 62.300 0.037 0.000 1.064 59 V CB -0.282 31.564 31.823 0.039 0.000 0.675 59 V HN 0.356 nan 8.190 nan 0.000 0.461 60 D N 0.366 120.792 120.400 0.043 0.000 2.269 60 D HA -0.092 4.550 4.640 0.004 0.000 0.208 60 D C 1.847 178.170 176.300 0.039 0.000 0.963 60 D CA 1.320 55.363 54.000 0.073 0.000 0.864 60 D CB -0.146 40.729 40.800 0.125 0.000 0.936 60 D HN 0.511 nan 8.370 nan 0.000 0.505 61 D N -0.260 120.151 120.400 0.018 0.000 2.120 61 D HA -0.041 4.602 4.640 0.004 0.000 0.202 61 D C 0.474 176.776 176.300 0.003 0.000 0.972 61 D CA 0.689 54.694 54.000 0.008 0.000 0.837 61 D CB 0.201 40.999 40.800 -0.003 0.000 0.989 61 D HN 0.121 nan 8.370 nan 0.000 0.469 62 C N 2.110 121.408 119.300 -0.002 0.000 2.503 62 C HA 0.280 4.742 4.460 0.004 0.000 0.356 62 C C 1.680 176.662 174.990 -0.014 0.000 1.168 62 C CA -0.737 58.272 59.018 -0.016 0.000 1.655 62 C CB -0.600 27.119 27.740 -0.035 0.000 1.660 62 C HN 0.229 nan 8.230 nan 0.000 0.484 63 Q N 1.207 121.002 119.800 -0.009 0.000 2.119 63 Q HA -0.164 4.178 4.340 0.004 0.000 0.201 63 Q C 1.839 177.823 176.000 -0.027 0.000 0.972 63 Q CA 1.838 57.636 55.803 -0.009 0.000 0.847 63 Q CB 0.149 28.887 28.738 0.000 0.000 0.903 63 Q HN 0.804 nan 8.270 nan 0.000 0.433 64 D N 0.293 120.673 120.400 -0.034 0.000 2.097 64 D HA -0.149 4.494 4.640 0.004 0.000 0.195 64 D C 1.884 178.138 176.300 -0.076 0.000 0.989 64 D CA 1.183 55.156 54.000 -0.045 0.000 0.827 64 D CB -0.736 40.043 40.800 -0.035 0.000 0.966 64 D HN 0.090 nan 8.370 nan 0.000 0.456 65 V N 1.529 121.379 119.914 -0.107 0.000 2.295 65 V HA -0.219 3.903 4.120 0.004 0.000 0.246 65 V C 2.897 178.908 176.094 -0.138 0.000 1.049 65 V CA 2.072 64.257 62.300 -0.190 0.000 1.024 65 V CB -1.161 30.470 31.823 -0.322 0.000 0.648 65 V HN 0.411 nan 8.190 nan 0.000 0.447 66 A N -0.076 122.700 122.820 -0.074 0.000 1.883 66 A HA -0.238 4.084 4.320 0.004 0.000 0.217 66 A C 2.486 179.965 177.584 -0.175 0.000 1.186 66 A CA 2.507 54.461 52.037 -0.138 0.000 0.624 66 A CB -0.803 18.169 19.000 -0.047 0.000 0.822 66 A HN 0.532 nan 8.150 nan 0.000 0.444 67 S N -0.307 115.331 115.700 -0.104 0.000 2.356 67 S HA -0.163 4.310 4.470 0.004 0.000 0.223 67 S C 1.845 176.391 174.600 -0.090 0.000 1.032 67 S CA 1.557 59.706 58.200 -0.085 0.000 1.005 67 S CB -0.340 62.829 63.200 -0.053 0.000 0.867 67 S HN 0.713 nan 8.310 nan 0.000 0.449 68 E N 0.074 120.222 120.200 -0.087 0.000 2.106 68 E HA -0.091 4.262 4.350 0.004 0.000 0.192 68 E C 1.638 178.197 176.600 -0.068 0.000 0.984 68 E CA 1.082 57.444 56.400 -0.062 0.000 0.806 68 E CB -0.166 29.505 29.700 -0.048 0.000 0.750 68 E HN 0.453 nan 8.360 nan 0.000 0.458 69 C N 0.783 120.003 119.300 -0.133 0.000 2.576 69 C HA 0.082 4.545 4.460 0.004 0.000 0.267 69 C C 0.250 175.110 174.990 -0.215 0.000 1.364 69 C CA -0.196 58.726 59.018 -0.160 0.000 1.723 69 C CB -1.285 26.283 27.740 -0.286 0.000 1.778 69 C HN 0.440 nan 8.230 nan 0.000 0.572 70 E N -0.270 119.822 120.200 -0.179 0.000 2.320 70 E HA -0.164 4.189 4.350 0.004 0.000 0.234 70 E C -0.268 176.216 176.600 -0.194 0.000 1.183 70 E CA -0.162 56.151 56.400 -0.145 0.000 0.713 70 E CB -1.207 28.441 29.700 -0.086 0.000 1.226 70 E HN 0.482 nan 8.360 nan 0.000 0.382 71 V N 0.767 120.513 119.914 -0.280 0.000 2.572 71 V HA -0.028 4.094 4.120 0.004 0.000 0.291 71 V C 1.287 177.302 176.094 -0.133 0.000 1.039 71 V CA 0.923 63.057 62.300 -0.276 0.000 1.055 71 V CB 1.281 32.876 31.823 -0.380 0.000 0.969 71 V HN 0.308 nan 8.190 nan 0.000 0.482 72 K N 2.415 122.761 120.400 -0.091 0.000 2.448 72 K HA 0.286 4.608 4.320 0.004 0.000 0.220 72 K C 0.206 176.806 176.600 -0.000 0.000 1.259 72 K CA -0.028 56.240 56.287 -0.031 0.000 0.810 72 K CB 0.260 32.748 32.500 -0.019 0.000 1.540 72 K HN 0.557 nan 8.250 nan 0.000 0.434 73 C N 2.020 121.317 119.300 -0.005 0.000 2.351 73 C HA 0.573 5.035 4.460 0.004 0.000 0.359 73 C C -0.013 174.955 174.990 -0.037 0.000 1.193 73 C CA -0.597 58.429 59.018 0.013 0.000 2.270 73 C CB 0.389 28.151 27.740 0.036 0.000 2.369 73 C HN 0.404 nan 8.230 nan 0.000 0.553 74 M N 3.310 122.883 119.600 -0.045 0.000 2.572 74 M HA 0.413 4.896 4.480 0.004 0.000 0.299 74 M C -2.520 173.715 176.300 -0.107 0.000 1.205 74 M CA -1.446 53.775 55.300 -0.131 0.000 0.876 74 M CB 2.455 34.934 32.600 -0.202 0.000 1.728 74 M HN 0.417 nan 8.290 nan 0.000 0.458 75 P HA 0.137 nan 4.420 nan 0.000 0.275 75 P C -0.980 176.052 177.300 -0.448 0.000 1.227 75 P CA -0.095 62.774 63.100 -0.386 0.000 0.781 75 P CB 0.621 32.010 31.700 -0.518 0.000 0.906 76 T N 3.411 117.683 114.554 -0.470 0.000 2.794 76 T HA 0.488 4.841 4.350 0.004 0.000 0.280 76 T C -0.483 173.881 174.700 -0.560 0.000 0.987 76 T CA 0.000 61.869 62.100 -0.386 0.000 0.993 76 T CB -0.010 68.734 68.868 -0.207 0.000 0.939 76 T HN 0.112 nan 8.240 nan 0.000 0.449 77 F N 2.651 122.411 119.950 -0.316 0.000 2.411 77 F HA 0.441 4.970 4.527 0.003 0.000 0.352 77 F C 0.799 176.413 175.800 -0.310 0.000 1.123 77 F CA -0.858 56.899 58.000 -0.405 0.000 1.044 77 F CB 1.325 39.941 39.000 -0.640 0.000 1.135 77 F HN 0.330 nan 8.300 nan 0.000 0.461 78 Q N 3.060 122.809 119.800 -0.086 0.000 2.342 78 Q HA 0.606 4.948 4.340 0.004 0.000 0.267 78 Q C -1.564 174.202 176.000 -0.390 0.000 1.038 78 Q CA -0.862 54.902 55.803 -0.064 0.000 0.832 78 Q CB 2.713 31.596 28.738 0.243 0.000 1.323 78 Q HN 0.479 nan 8.270 nan 0.000 0.448 79 F N 1.537 121.314 119.950 -0.288 0.000 2.507 79 F HA 0.557 5.086 4.527 0.004 0.000 0.325 79 F C -0.753 174.738 175.800 -0.515 0.000 1.116 79 F CA -0.609 57.267 58.000 -0.205 0.000 0.930 79 F CB 1.123 40.065 39.000 -0.097 0.000 1.146 79 F HN 0.382 nan 8.300 nan 0.000 0.447 80 F N 1.683 121.704 119.950 0.117 0.000 2.576 80 F HA 0.629 5.158 4.527 0.004 0.000 0.313 80 F C -0.379 175.435 175.800 0.024 0.000 1.078 80 F CA -1.038 56.994 58.000 0.054 0.000 0.921 80 F CB 2.369 41.361 39.000 -0.014 0.000 1.232 80 F HN 0.185 nan 8.300 nan 0.000 0.459 81 K N 1.668 122.182 120.400 0.189 0.000 2.482 81 K HA 0.352 4.674 4.320 0.004 0.000 0.251 81 K C -0.808 175.847 176.600 0.092 0.000 0.936 81 K CA -0.947 55.402 56.287 0.104 0.000 0.791 81 K CB 1.946 34.482 32.500 0.060 0.000 1.213 81 K HN 0.591 nan 8.250 nan 0.000 0.428 82 K N 1.027 121.461 120.400 0.056 0.000 3.096 82 K HA -0.272 4.051 4.320 0.004 0.000 0.266 82 K C 0.532 177.163 176.600 0.050 0.000 1.043 82 K CA 0.731 57.040 56.287 0.037 0.000 0.758 82 K CB -1.512 31.007 32.500 0.031 0.000 1.260 82 K HN 1.211 nan 8.250 nan 0.000 0.481 83 G N -0.744 108.091 108.800 0.058 0.000 2.234 83 G HA2 -0.308 3.654 3.960 0.004 0.000 0.260 83 G HA3 -0.308 3.654 3.960 0.004 0.000 0.260 83 G C -0.157 174.842 174.900 0.166 0.000 0.987 83 G CA 0.595 45.729 45.100 0.057 0.000 0.625 83 G HN 0.308 nan 8.290 nan 0.000 0.532 84 Q N 0.130 120.056 119.800 0.211 0.000 2.309 84 Q HA 0.509 4.852 4.340 0.004 0.000 0.264 84 Q C -0.137 176.013 176.000 0.250 0.000 1.008 84 Q CA -0.809 55.132 55.803 0.231 0.000 0.853 84 Q CB 1.934 30.743 28.738 0.119 0.000 1.314 84 Q HN 0.408 nan 8.270 nan 0.000 0.448 85 K N 1.355 121.853 120.400 0.164 0.000 2.378 85 K HA 0.122 4.444 4.320 0.004 0.000 0.288 85 K C 0.683 177.208 176.600 -0.126 0.000 1.057 85 K CA 0.035 56.176 56.287 -0.242 0.000 0.971 85 K CB 0.303 32.664 32.500 -0.231 0.000 0.975 85 K HN 0.532 nan 8.250 nan 0.000 0.475 86 V N 0.799 120.630 119.914 -0.139 0.000 3.528 86 V HA 0.473 4.596 4.120 0.004 0.000 0.294 86 V C 0.427 176.500 176.094 -0.036 0.000 1.404 86 V CA 0.284 62.554 62.300 -0.049 0.000 1.065 86 V CB 0.310 32.122 31.823 -0.017 0.000 0.904 86 V HN 0.713 nan 8.190 nan 0.000 0.435 87 G N -0.117 108.682 108.800 -0.001 0.000 2.601 87 G HA2 0.608 4.571 3.960 0.004 0.000 0.291 87 G HA3 0.608 4.571 3.960 0.004 0.000 0.291 87 G C -1.912 173.135 174.900 0.245 0.000 1.456 87 G CA -0.153 44.988 45.100 0.068 0.000 0.804 87 G HN 0.407 nan 8.290 nan 0.000 0.499 88 E N -0.744 119.617 120.200 0.269 0.000 2.378 88 E HA 0.646 4.998 4.350 0.004 0.000 0.283 88 E C -1.711 175.113 176.600 0.373 0.000 0.979 88 E CA -0.942 55.635 56.400 0.295 0.000 0.795 88 E CB 2.060 31.829 29.700 0.115 0.000 1.221 88 E HN 0.978 nan 8.360 nan 0.000 0.428 89 F N -0.105 120.021 119.950 0.293 0.000 2.711 89 F HA 0.769 5.298 4.527 0.003 0.000 0.313 89 F C -1.439 174.504 175.800 0.239 0.000 1.141 89 F CA -0.811 57.320 58.000 0.219 0.000 0.941 89 F CB 1.590 40.713 39.000 0.205 0.000 1.349 89 F HN 0.203 nan 8.300 nan 0.000 0.464 90 S N 0.189 116.102 115.700 0.356 0.000 2.532 90 S HA 0.898 5.371 4.470 0.004 0.000 0.301 90 S C -0.280 174.554 174.600 0.390 0.000 1.083 90 S CA -0.189 58.130 58.200 0.198 0.000 1.025 90 S CB 1.317 64.579 63.200 0.104 0.000 1.056 90 S HN 1.736 nan 8.310 nan 0.000 0.494 91 G N 0.699 109.677 108.800 0.296 0.000 2.576 91 G HA2 0.325 4.287 3.960 0.004 0.000 0.686 91 G HA3 0.325 4.287 3.960 0.004 0.000 0.686 91 G C -0.449 174.713 174.900 0.437 0.000 1.242 91 G CA -0.506 44.776 45.100 0.303 0.000 0.819 91 G HN 1.116 nan 8.290 nan 0.000 0.655 92 A N 1.094 124.095 122.820 0.301 0.000 3.091 92 A HA 0.532 4.854 4.320 0.004 0.000 0.264 92 A C 0.620 178.354 177.584 0.249 0.000 1.673 92 A CA 0.009 52.235 52.037 0.314 0.000 1.362 92 A CB -0.344 18.774 19.000 0.197 0.000 1.137 92 A HN 0.884 nan 8.150 nan 0.000 0.617 93 N N 1.272 120.160 118.700 0.314 0.000 2.609 93 N HA 0.171 4.913 4.740 0.004 0.000 0.234 93 N C 0.702 176.290 175.510 0.130 0.000 1.001 93 N CA -0.223 52.923 53.050 0.160 0.000 0.926 93 N CB 0.754 39.295 38.487 0.090 0.000 1.130 93 N HN 0.470 nan 8.380 nan 0.000 0.510 94 K N 1.760 122.170 120.400 0.018 0.000 2.057 94 K HA -0.152 4.170 4.320 0.004 0.000 0.207 94 K C 1.193 177.809 176.600 0.028 0.000 1.049 94 K CA 1.143 57.387 56.287 -0.071 0.000 0.931 94 K CB 0.262 32.407 32.500 -0.592 0.000 0.714 94 K HN 0.578 nan 8.250 nan 0.000 0.440 95 E N 1.280 121.456 120.200 -0.040 0.000 2.077 95 E HA -0.187 4.165 4.350 0.004 0.000 0.193 95 E C 1.699 178.289 176.600 -0.016 0.000 0.989 95 E CA 1.366 57.758 56.400 -0.013 0.000 0.800 95 E CB 0.223 29.896 29.700 -0.044 0.000 0.746 95 E HN 0.164 nan 8.360 nan 0.000 0.452 96 K N 0.127 120.470 120.400 -0.096 0.000 2.097 96 K HA -0.159 4.163 4.320 0.004 0.000 0.205 96 K C 2.175 178.743 176.600 -0.054 0.000 1.050 96 K CA 0.959 57.110 56.287 -0.228 0.000 0.938 96 K CB -0.182 31.913 32.500 -0.676 0.000 0.718 96 K HN 0.110 nan 8.250 nan 0.000 0.442 97 L N 1.907 123.228 121.223 0.163 0.000 1.989 97 L HA -0.213 4.129 4.340 0.004 0.000 0.211 97 L C 2.215 179.229 176.870 0.240 0.000 1.071 97 L CA 1.924 56.960 54.840 0.327 0.000 0.749 97 L CB -0.469 41.720 42.059 0.216 0.000 0.890 97 L HN 0.196 nan 8.230 nan 0.000 0.431 98 E N -0.907 119.442 120.200 0.249 0.000 2.107 98 E HA -0.157 4.196 4.350 0.004 0.000 0.191 98 E C 2.075 178.717 176.600 0.070 0.000 0.982 98 E CA 0.895 57.408 56.400 0.188 0.000 0.809 98 E CB -0.155 29.737 29.700 0.320 0.000 0.756 98 E HN 0.609 nan 8.360 nan 0.000 0.459 99 A N 0.250 123.098 122.820 0.048 0.000 1.933 99 A HA -0.168 4.154 4.320 0.004 0.000 0.218 99 A C 2.352 179.886 177.584 -0.083 0.000 1.175 99 A CA 1.980 54.008 52.037 -0.016 0.000 0.628 99 A CB -0.878 18.099 19.000 -0.038 0.000 0.814 99 A HN 0.319 nan 8.150 nan 0.000 0.444 100 T N 0.291 114.773 114.554 -0.120 0.000 2.777 100 T HA -0.055 4.297 4.350 0.004 0.000 0.266 100 T C 1.761 176.301 174.700 -0.267 0.000 1.040 100 T CA 1.356 63.283 62.100 -0.288 0.000 1.141 100 T CB -0.428 68.117 68.868 -0.540 0.000 0.868 100 T HN 0.435 nan 8.240 nan 0.000 0.444 101 I N 1.912 122.414 120.570 -0.114 0.000 2.248 101 I HA -0.259 3.914 4.170 0.004 0.000 0.248 101 I C 2.281 178.284 176.117 -0.189 0.000 1.107 101 I CA 1.068 62.265 61.300 -0.172 0.000 1.373 101 I CB -0.398 37.383 38.000 -0.365 0.000 1.055 101 I HN 0.195 nan 8.210 nan 0.000 0.418 102 N N 0.117 118.740 118.700 -0.129 0.000 2.270 102 N HA -0.159 4.583 4.740 0.004 0.000 0.181 102 N C 1.836 177.306 175.510 -0.066 0.000 1.016 102 N CA 0.836 53.846 53.050 -0.065 0.000 0.870 102 N CB -0.279 38.203 38.487 -0.009 0.000 0.979 102 N HN 0.339 nan 8.380 nan 0.000 0.431 103 E N 0.847 120.990 120.200 -0.096 0.000 2.107 103 E HA -0.007 4.345 4.350 0.004 0.000 0.191 103 E C 1.657 178.202 176.600 -0.092 0.000 0.982 103 E CA 0.603 56.947 56.400 -0.093 0.000 0.809 103 E CB 0.123 29.750 29.700 -0.121 0.000 0.756 103 E HN 0.331 nan 8.360 nan 0.000 0.459 104 L N 0.011 121.163 121.223 -0.118 0.000 2.463 104 L HA 0.124 4.467 4.340 0.004 0.000 0.219 104 L C 1.505 178.343 176.870 -0.055 0.000 1.088 104 L CA -0.204 54.580 54.840 -0.093 0.000 0.849 104 L CB 0.575 42.557 42.059 -0.128 0.000 1.012 104 L HN -0.088 nan 8.230 nan 0.000 0.468 105 V N 0.000 119.877 119.914 -0.062 0.000 2.409 105 V HA 0.000 4.122 4.120 0.004 0.000 0.244 105 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 105 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556