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 3k2y_1_B DATA FIRST_RESID 1 DATA SEQUENCE TGDAAVALDT VTVVGERYVD DIVATLTTLR VGMAVLLQRE SGNQYDDNAI DATA SEQUENCE SVWTLQHAKL GYIARYQNQP YATLMDQGQR LYGIVTVLDQ QKQHLELMLW DATA SEQUENCE RLE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.715 174.700 0.024 0.000 1.109 1 T CA 0.000 62.112 62.100 0.021 0.000 1.349 1 T CB 0.000 68.876 68.868 0.014 0.000 0.612 2 G N 0.715 109.527 108.800 0.019 0.000 2.211 2 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.201 2 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.201 2 G C -0.109 174.806 174.900 0.024 0.000 0.997 2 G CA 0.199 45.312 45.100 0.021 0.000 0.652 2 G HN 1.381 nan 8.290 nan 0.000 0.500 3 D N 0.065 120.479 120.400 0.023 0.000 2.904 3 D HA 0.016 4.656 4.640 -0.000 0.000 0.231 3 D C 0.491 176.815 176.300 0.039 0.000 1.185 3 D CA 1.765 55.778 54.000 0.022 0.000 0.783 3 D CB -1.297 39.505 40.800 0.003 0.000 0.961 3 D HN 1.675 nan 8.370 nan 0.000 0.409 4 A N 0.108 122.968 122.820 0.067 0.000 2.401 4 A HA 0.855 5.175 4.320 -0.000 0.000 0.310 4 A C -0.513 177.163 177.584 0.153 0.000 1.075 4 A CA -0.007 52.086 52.037 0.094 0.000 0.746 4 A CB 2.175 21.226 19.000 0.085 0.000 1.277 4 A HN 0.527 nan 8.150 nan 0.000 0.425 5 A N 1.356 124.303 122.820 0.213 0.000 2.319 5 A HA 0.640 4.960 4.320 -0.000 0.000 0.310 5 A C -0.915 176.957 177.584 0.481 0.000 1.152 5 A CA -0.407 51.853 52.037 0.372 0.000 0.783 5 A CB 0.876 20.086 19.000 0.350 0.000 1.184 5 A HN 1.139 nan 8.150 nan 0.000 0.474 6 V N 2.487 122.613 119.914 0.353 0.000 2.370 6 V HA 0.594 4.714 4.120 -0.000 0.000 0.283 6 V C 0.860 176.864 176.094 -0.151 0.000 1.023 6 V CA -0.412 61.964 62.300 0.128 0.000 0.857 6 V CB 1.161 33.014 31.823 0.050 0.000 0.985 6 V HN 1.132 nan 8.190 nan 0.000 0.443 7 A N 4.960 127.359 122.820 -0.701 0.000 2.462 7 A HA 0.606 4.926 4.320 -0.000 0.000 0.243 7 A C 0.598 177.810 177.584 -0.619 0.000 1.076 7 A CA 0.033 51.248 52.037 -1.370 0.000 0.773 7 A CB 0.350 18.434 19.000 -1.527 0.000 1.010 7 A HN 0.882 nan 8.150 nan 0.000 0.493 8 L N 0.479 121.380 121.223 -0.536 0.000 2.738 8 L HA 0.391 4.731 4.340 -0.000 0.000 0.178 8 L C 0.574 177.361 176.870 -0.137 0.000 1.281 8 L CA 0.182 54.899 54.840 -0.205 0.000 0.864 8 L CB 0.162 42.202 42.059 -0.032 0.000 1.224 8 L HN 0.785 nan 8.230 nan 0.000 0.520 9 D N -2.252 118.078 120.400 -0.115 0.000 2.769 9 D HA 0.150 4.790 4.640 -0.000 0.000 0.309 9 D C -1.404 174.857 176.300 -0.066 0.000 1.315 9 D CA -0.305 53.671 54.000 -0.040 0.000 0.780 9 D CB 1.969 42.831 40.800 0.104 0.000 1.312 9 D HN -0.137 nan 8.370 nan 0.000 0.437 10 T N 0.487 115.030 114.554 -0.018 0.000 2.909 10 T HA 0.608 4.958 4.350 -0.000 0.000 0.286 10 T C 0.004 174.702 174.700 -0.002 0.000 1.002 10 T CA -0.371 61.715 62.100 -0.024 0.000 1.074 10 T CB 1.075 69.946 68.868 0.006 0.000 0.984 10 T HN 0.328 nan 8.240 nan 0.000 0.495 11 V N 0.177 120.061 119.914 -0.049 0.000 3.159 11 V HA 0.833 4.953 4.120 -0.000 0.000 0.308 11 V C -0.575 175.482 176.094 -0.061 0.000 1.190 11 V CA -0.934 61.333 62.300 -0.055 0.000 1.037 11 V CB 2.140 33.892 31.823 -0.119 0.000 1.060 11 V HN 0.748 nan 8.190 nan 0.000 0.437 12 T N 1.634 116.146 114.554 -0.069 0.000 2.792 12 T HA 0.596 4.946 4.350 -0.000 0.000 0.280 12 T C -0.450 174.206 174.700 -0.072 0.000 0.990 12 T CA -0.317 61.749 62.100 -0.057 0.000 0.960 12 T CB 1.407 70.313 68.868 0.064 0.000 0.939 12 T HN 0.747 nan 8.240 nan 0.000 0.439 13 V N 5.353 125.206 119.914 -0.101 0.000 2.368 13 V HA 0.387 4.507 4.120 -0.000 0.000 0.266 13 V C 0.643 176.716 176.094 -0.036 0.000 1.045 13 V CA -0.463 61.795 62.300 -0.070 0.000 0.899 13 V CB 0.300 32.062 31.823 -0.102 0.000 1.006 13 V HN 0.766 nan 8.190 nan 0.000 0.470 14 V N 2.204 122.135 119.914 0.030 0.000 3.234 14 V HA 1.027 5.147 4.120 -0.000 0.000 0.317 14 V C 1.090 177.239 176.094 0.091 0.000 1.147 14 V CA 0.010 62.347 62.300 0.062 0.000 1.037 14 V CB 1.141 33.023 31.823 0.098 0.000 1.148 14 V HN 1.241 nan 8.190 nan 0.000 0.455 15 G N 0.135 108.979 108.800 0.073 0.000 2.162 15 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 15 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 15 G C 0.372 175.274 174.900 0.004 0.000 0.976 15 G CA 0.850 46.017 45.100 0.112 0.000 0.655 15 G HN 1.052 nan 8.290 nan 0.000 0.533 16 E N -0.157 120.006 120.200 -0.062 0.000 2.130 16 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 16 E C 2.288 178.800 176.600 -0.146 0.000 0.998 16 E CA 1.442 57.785 56.400 -0.094 0.000 0.806 16 E CB -0.227 29.418 29.700 -0.091 0.000 0.738 16 E HN 0.652 nan 8.360 nan 0.000 0.459 17 R N -0.195 120.137 120.500 -0.281 0.000 2.200 17 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 17 R C 0.727 176.813 176.300 -0.356 0.000 1.127 17 R CA 1.126 56.999 56.100 -0.379 0.000 0.989 17 R CB -0.037 29.927 30.300 -0.559 0.000 0.869 17 R HN 0.276 nan 8.270 nan 0.000 0.459 18 Y N -0.945 119.355 120.300 0.000 0.000 2.485 18 Y HA 0.239 4.789 4.550 -0.000 0.000 0.260 18 Y C 0.025 175.930 175.900 0.007 0.000 1.173 18 Y CA -0.600 57.502 58.100 0.005 0.000 1.252 18 Y CB 0.622 39.086 38.460 0.007 0.000 1.123 18 Y HN -0.229 nan 8.280 nan 0.000 0.524 19 V N 1.803 121.760 119.914 0.072 0.000 2.383 19 V HA 0.114 4.234 4.120 -0.000 0.000 0.275 19 V C -0.027 176.061 176.094 -0.011 0.000 1.036 19 V CA -1.337 60.968 62.300 0.009 0.000 0.889 19 V CB 0.759 32.531 31.823 -0.084 0.000 0.985 19 V HN 0.110 nan 8.190 nan 0.000 0.459 20 D N 3.819 124.220 120.400 0.001 0.000 2.506 20 D HA -0.026 4.614 4.640 -0.000 0.000 0.234 20 D C 0.720 177.007 176.300 -0.022 0.000 1.143 20 D CA 0.605 54.607 54.000 0.003 0.000 0.871 20 D CB 0.329 41.140 40.800 0.018 0.000 1.190 20 D HN 0.681 nan 8.370 nan 0.000 0.459 21 D N 0.789 121.180 120.400 -0.014 0.000 2.701 21 D HA -0.227 4.413 4.640 -0.000 0.000 0.235 21 D C 1.184 177.459 176.300 -0.042 0.000 1.155 21 D CA 0.105 54.092 54.000 -0.021 0.000 0.649 21 D CB -0.458 40.335 40.800 -0.012 0.000 1.050 21 D HN 0.379 nan 8.370 nan 0.000 0.425 22 I N -0.747 119.793 120.570 -0.050 0.000 2.439 22 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 22 I C 2.064 178.147 176.117 -0.056 0.000 1.139 22 I CA 1.056 62.315 61.300 -0.069 0.000 1.438 22 I CB 0.151 38.106 38.000 -0.075 0.000 1.085 22 I HN 0.066 nan 8.210 nan 0.000 0.427 23 V N 1.388 121.278 119.914 -0.040 0.000 2.223 23 V HA -0.275 3.845 4.120 -0.000 0.000 0.244 23 V C 2.788 178.866 176.094 -0.027 0.000 1.045 23 V CA 1.992 64.273 62.300 -0.031 0.000 1.000 23 V CB -1.795 30.014 31.823 -0.023 0.000 0.635 23 V HN 0.519 nan 8.190 nan 0.000 0.445 24 A N -0.342 122.464 122.820 -0.022 0.000 1.917 24 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 24 A C 2.372 179.944 177.584 -0.021 0.000 1.182 24 A CA 2.741 54.768 52.037 -0.016 0.000 0.633 24 A CB -1.162 17.832 19.000 -0.010 0.000 0.819 24 A HN 0.532 nan 8.150 nan 0.000 0.448 25 T N 0.326 114.861 114.554 -0.032 0.000 2.720 25 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 25 T C 1.693 176.368 174.700 -0.042 0.000 1.037 25 T CA 1.474 63.549 62.100 -0.041 0.000 1.144 25 T CB -0.374 68.451 68.868 -0.073 0.000 0.864 25 T HN 0.394 nan 8.240 nan 0.000 0.444 26 L N 1.366 122.562 121.223 -0.045 0.000 2.362 26 L HA -0.058 4.282 4.340 -0.000 0.000 0.219 26 L C 2.773 179.628 176.870 -0.025 0.000 1.134 26 L CA 1.294 56.110 54.840 -0.040 0.000 0.807 26 L CB -0.777 41.258 42.059 -0.040 0.000 0.927 26 L HN 0.450 nan 8.230 nan 0.000 0.447 27 T N -5.272 109.271 114.554 -0.020 0.000 3.113 27 T HA -0.063 4.287 4.350 -0.000 0.000 0.256 27 T C 1.486 176.180 174.700 -0.009 0.000 1.131 27 T CA 0.794 62.887 62.100 -0.012 0.000 1.074 27 T CB -0.404 68.458 68.868 -0.010 0.000 0.944 27 T HN 0.357 nan 8.240 nan 0.000 0.516 28 T N 0.915 115.463 114.554 -0.010 0.000 3.235 28 T HA 0.530 4.880 4.350 -0.000 0.000 0.251 28 T C 0.035 174.733 174.700 -0.004 0.000 1.060 28 T CA -0.687 61.410 62.100 -0.004 0.000 0.949 28 T CB -0.847 68.022 68.868 0.001 0.000 1.020 28 T HN 0.501 nan 8.240 nan 0.000 0.564 29 L N -2.880 118.339 121.223 -0.008 0.000 2.622 29 L HA 0.853 5.193 4.340 -0.000 0.000 0.258 29 L C -0.918 175.948 176.870 -0.008 0.000 0.996 29 L CA -1.538 53.297 54.840 -0.007 0.000 0.858 29 L CB 1.478 43.532 42.059 -0.010 0.000 1.449 29 L HN -0.080 nan 8.230 nan 0.000 0.411 30 R N -0.282 120.215 120.500 -0.005 0.000 2.795 30 R HA 0.784 5.124 4.340 -0.000 0.000 0.268 30 R C -1.295 175.005 176.300 -0.000 0.000 1.041 30 R CA -1.215 54.883 56.100 -0.003 0.000 0.927 30 R CB 2.044 32.343 30.300 -0.001 0.000 1.235 30 R HN 0.477 nan 8.270 nan 0.000 0.463 31 V N 1.365 121.281 119.914 0.003 0.000 2.814 31 V HA 0.092 4.212 4.120 -0.000 0.000 0.307 31 V C 1.390 177.489 176.094 0.009 0.000 1.089 31 V CA 1.997 64.302 62.300 0.008 0.000 1.212 31 V CB 0.803 32.634 31.823 0.013 0.000 0.912 31 V HN 1.083 nan 8.190 nan 0.000 0.497 32 G N 3.351 112.160 108.800 0.014 0.000 2.162 32 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 32 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 32 G C 0.006 174.906 174.900 0.000 0.000 0.976 32 G CA 0.597 45.703 45.100 0.010 0.000 0.655 32 G HN 0.633 nan 8.290 nan 0.000 0.533 33 M N 0.635 120.238 119.600 0.004 0.000 2.494 33 M HA 0.716 5.196 4.480 -0.000 0.000 0.300 33 M C 0.545 176.854 176.300 0.016 0.000 1.189 33 M CA -0.002 55.298 55.300 0.002 0.000 0.982 33 M CB 1.343 33.944 32.600 0.002 0.000 1.534 33 M HN 0.569 nan 8.290 nan 0.000 0.488 34 A N 1.854 124.685 122.820 0.018 0.000 2.312 34 A HA 0.716 5.036 4.320 -0.000 0.000 0.328 34 A C -0.989 176.634 177.584 0.065 0.000 1.158 34 A CA -0.618 51.453 52.037 0.056 0.000 0.821 34 A CB 0.778 19.796 19.000 0.029 0.000 1.170 34 A HN 0.827 nan 8.150 nan 0.000 0.490 35 V N 0.152 120.130 119.914 0.107 0.000 3.102 35 V HA 0.792 4.912 4.120 -0.000 0.000 0.312 35 V C -0.565 175.620 176.094 0.151 0.000 1.135 35 V CA -0.936 61.425 62.300 0.102 0.000 1.022 35 V CB 1.352 33.214 31.823 0.065 0.000 1.056 35 V HN 0.805 nan 8.190 nan 0.000 0.436 36 L N 1.917 123.239 121.223 0.166 0.000 2.358 36 L HA 0.698 5.038 4.340 -0.000 0.000 0.268 36 L C -0.740 176.254 176.870 0.206 0.000 1.032 36 L CA -0.801 54.147 54.840 0.180 0.000 0.805 36 L CB 1.777 43.927 42.059 0.151 0.000 1.253 36 L HN 0.525 nan 8.230 nan 0.000 0.452 37 L N 1.416 122.741 121.223 0.170 0.000 2.408 37 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 37 L C -0.921 176.022 176.870 0.122 0.000 0.986 37 L CA -0.563 54.374 54.840 0.162 0.000 0.820 37 L CB 2.118 44.236 42.059 0.098 0.000 1.303 37 L HN 0.636 nan 8.230 nan 0.000 0.411 38 Q N 2.082 121.967 119.800 0.141 0.000 2.379 38 Q HA 0.599 4.939 4.340 -0.000 0.000 0.278 38 Q C -1.288 174.776 176.000 0.107 0.000 1.068 38 Q CA -1.168 54.675 55.803 0.067 0.000 0.816 38 Q CB 2.610 31.309 28.738 -0.064 0.000 1.387 38 Q HN 0.414 nan 8.270 nan 0.000 0.413 39 R N 1.033 121.583 120.500 0.082 0.000 2.615 39 R HA 0.180 4.520 4.340 -0.000 0.000 0.270 39 R C -0.489 175.880 176.300 0.115 0.000 1.081 39 R CA -0.161 55.999 56.100 0.101 0.000 1.154 39 R CB 0.831 31.177 30.300 0.076 0.000 1.063 39 R HN 0.912 nan 8.270 nan 0.000 0.519 40 E N 0.699 120.984 120.200 0.143 0.000 3.898 40 E HA 0.142 4.492 4.350 -0.000 0.000 0.219 40 E C -1.015 175.649 176.600 0.107 0.000 1.207 40 E CA -0.139 56.353 56.400 0.154 0.000 1.240 40 E CB 0.430 30.285 29.700 0.259 0.000 1.239 40 E HN 0.465 nan 8.360 nan 0.000 0.422 41 S N 0.306 116.050 115.700 0.073 0.000 2.558 41 S HA 0.260 4.730 4.470 -0.000 0.000 0.291 41 S C 1.252 175.871 174.600 0.032 0.000 1.306 41 S CA 0.691 58.920 58.200 0.047 0.000 1.056 41 S CB 0.977 64.198 63.200 0.034 0.000 0.836 41 S HN 0.797 nan 8.310 nan 0.000 0.504 42 G N 2.132 110.941 108.800 0.015 0.000 2.159 42 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 42 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 42 G C 0.096 174.974 174.900 -0.036 0.000 0.977 42 G CA 0.032 45.126 45.100 -0.009 0.000 0.652 42 G HN 0.785 nan 8.290 nan 0.000 0.531 43 N N 1.112 119.801 118.700 -0.018 0.000 2.411 43 N HA 0.059 4.799 4.740 -0.000 0.000 0.261 43 N C 1.934 177.345 175.510 -0.166 0.000 1.248 43 N CA 0.913 53.924 53.050 -0.065 0.000 0.885 43 N CB 0.373 38.873 38.487 0.021 0.000 1.062 43 N HN 0.741 nan 8.380 nan 0.000 0.471 44 Q N 3.505 123.081 119.800 -0.373 0.000 2.364 44 Q HA -0.145 4.195 4.340 -0.000 0.000 0.207 44 Q C 0.314 176.066 176.000 -0.413 0.000 0.970 44 Q CA 1.450 56.986 55.803 -0.446 0.000 0.888 44 Q CB -0.141 28.246 28.738 -0.586 0.000 0.951 44 Q HN 0.711 nan 8.270 nan 0.000 0.469 45 Y N 0.041 120.326 120.300 -0.025 0.000 2.503 45 Y HA 0.302 4.852 4.550 -0.000 0.000 0.277 45 Y C 0.069 175.954 175.900 -0.024 0.000 1.102 45 Y CA -0.407 57.672 58.100 -0.035 0.000 1.261 45 Y CB 0.596 39.016 38.460 -0.067 0.000 1.096 45 Y HN 0.107 nan 8.280 nan 0.000 0.546 46 D N -0.814 119.643 120.400 0.095 0.000 2.966 46 D HA 0.152 4.792 4.640 -0.000 0.000 0.222 46 D C -0.401 175.929 176.300 0.050 0.000 1.292 46 D CA -0.313 53.730 54.000 0.071 0.000 0.907 46 D CB 1.320 42.166 40.800 0.077 0.000 1.621 46 D HN -0.091 nan 8.370 nan 0.000 0.557 47 D N 1.800 122.224 120.400 0.041 0.000 2.317 47 D HA -0.021 4.619 4.640 -0.000 0.000 0.211 47 D C 0.450 176.781 176.300 0.051 0.000 0.966 47 D CA 0.424 54.446 54.000 0.036 0.000 0.876 47 D CB 0.344 41.159 40.800 0.025 0.000 0.927 47 D HN 0.359 nan 8.370 nan 0.000 0.519 48 N N 0.662 119.399 118.700 0.062 0.000 2.238 48 N HA 0.133 4.873 4.740 -0.000 0.000 0.222 48 N C 0.101 175.675 175.510 0.107 0.000 1.133 48 N CA -0.098 52.996 53.050 0.074 0.000 0.854 48 N CB 0.812 39.336 38.487 0.061 0.000 1.041 48 N HN -0.025 nan 8.380 nan 0.000 0.510 49 A N 1.241 124.135 122.820 0.124 0.000 2.561 49 A HA 0.224 4.544 4.320 -0.000 0.000 0.251 49 A C 0.253 177.977 177.584 0.233 0.000 1.062 49 A CA 0.456 52.611 52.037 0.197 0.000 0.761 49 A CB -0.291 18.833 19.000 0.206 0.000 0.986 49 A HN 0.257 nan 8.150 nan 0.000 0.510 50 I N 2.626 123.354 120.570 0.264 0.000 2.499 50 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 50 I C 0.306 176.512 176.117 0.149 0.000 1.048 50 I CA -0.314 61.101 61.300 0.191 0.000 1.062 50 I CB 2.406 40.489 38.000 0.138 0.000 1.238 50 I HN 0.741 nan 8.210 nan 0.000 0.426 51 S N 5.368 121.089 115.700 0.036 0.000 2.593 51 S HA 0.791 5.261 4.470 -0.000 0.000 0.297 51 S C -0.595 173.990 174.600 -0.026 0.000 1.112 51 S CA -0.710 57.329 58.200 -0.269 0.000 1.043 51 S CB 2.112 65.069 63.200 -0.406 0.000 1.054 51 S HN 0.278 nan 8.310 nan 0.000 0.516 52 V N 1.621 121.382 119.914 -0.254 0.000 2.483 52 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 52 V C -1.087 174.794 176.094 -0.355 0.000 1.035 52 V CA -0.580 61.647 62.300 -0.122 0.000 0.896 52 V CB 0.652 32.393 31.823 -0.137 0.000 0.986 52 V HN 0.969 nan 8.190 nan 0.000 0.447 53 W N 1.212 122.458 121.300 -0.091 0.000 2.950 53 W HA 0.657 5.317 4.660 -0.000 0.000 0.340 53 W C 0.446 176.938 176.519 -0.045 0.000 1.139 53 W CA -0.718 56.570 57.345 -0.095 0.000 1.188 53 W CB 1.383 30.782 29.460 -0.101 0.000 1.426 53 W HN 0.690 nan 8.180 nan 0.000 0.531 54 T N -1.427 113.225 114.554 0.165 0.000 2.754 54 T HA 0.272 4.622 4.350 -0.000 0.000 0.286 54 T C 0.910 175.697 174.700 0.145 0.000 0.997 54 T CA -0.488 61.677 62.100 0.107 0.000 0.982 54 T CB 0.567 69.471 68.868 0.060 0.000 1.027 54 T HN 0.460 nan 8.240 nan 0.000 0.529 55 L N -0.077 121.200 121.223 0.090 0.000 2.275 55 L HA -0.059 4.281 4.340 -0.000 0.000 0.215 55 L C 2.424 179.347 176.870 0.089 0.000 1.119 55 L CA 1.103 55.987 54.840 0.073 0.000 0.790 55 L CB -0.544 41.533 42.059 0.030 0.000 0.919 55 L HN 0.659 nan 8.230 nan 0.000 0.443 56 Q N -1.600 118.262 119.800 0.103 0.000 2.320 56 Q HA 0.013 4.353 4.340 -0.000 0.000 0.201 56 Q C -0.248 175.882 176.000 0.216 0.000 0.910 56 Q CA 0.000 55.872 55.803 0.115 0.000 0.946 56 Q CB -0.175 28.610 28.738 0.079 0.000 1.062 56 Q HN 0.298 nan 8.270 nan 0.000 0.503 57 H N -1.102 118.049 119.070 0.135 0.000 2.889 57 H HA -0.177 4.379 4.556 -0.000 0.000 0.324 57 H C -1.293 174.274 175.328 0.399 0.000 1.274 57 H CA 0.370 56.564 56.048 0.244 0.000 1.176 57 H CB -1.234 28.568 29.762 0.067 0.000 1.479 57 H HN 0.291 nan 8.280 nan 0.000 0.438 58 A N 2.390 125.331 122.820 0.203 0.000 2.287 58 A HA 0.490 4.810 4.320 -0.000 0.000 0.317 58 A C 0.176 177.635 177.584 -0.210 0.000 1.220 58 A CA -0.551 51.507 52.037 0.035 0.000 0.835 58 A CB 0.674 19.677 19.000 0.006 0.000 1.180 58 A HN 0.455 nan 8.150 nan 0.000 0.500 59 K N 2.623 122.656 120.400 -0.611 0.000 2.451 59 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 59 K C 0.069 176.266 176.600 -0.672 0.000 1.020 59 K CA 0.057 55.575 56.287 -1.281 0.000 1.008 59 K CB 0.262 31.951 32.500 -1.351 0.000 0.917 59 K HN 0.748 nan 8.250 nan 0.000 0.478 60 L N 2.598 123.424 121.223 -0.662 0.000 2.467 60 L HA 0.311 4.651 4.340 -0.000 0.000 0.213 60 L C 1.111 177.798 176.870 -0.306 0.000 1.053 60 L CA 0.406 55.027 54.840 -0.366 0.000 0.847 60 L CB 0.459 42.357 42.059 -0.269 0.000 1.075 60 L HN 0.993 nan 8.230 nan 0.000 0.479 61 G N -1.866 106.692 108.800 -0.402 0.000 2.368 61 G HA2 0.131 4.091 3.960 -0.000 0.000 0.269 61 G HA3 0.131 4.091 3.960 -0.000 0.000 0.269 61 G C -2.104 172.610 174.900 -0.309 0.000 1.291 61 G CA -0.722 44.249 45.100 -0.215 0.000 0.903 61 G HN -0.214 nan 8.290 nan 0.000 0.483 62 Y N -0.478 119.787 120.300 -0.059 0.000 2.562 62 Y HA 0.718 5.268 4.550 -0.000 0.000 0.343 62 Y C 0.847 176.731 175.900 -0.027 0.000 1.025 62 Y CA -0.879 57.211 58.100 -0.018 0.000 1.082 62 Y CB 1.727 40.202 38.460 0.025 0.000 1.264 62 Y HN 0.460 nan 8.280 nan 0.000 0.478 63 I N 2.335 122.988 120.570 0.138 0.000 2.529 63 I HA 0.271 4.441 4.170 -0.000 0.000 0.284 63 I C 0.412 176.544 176.117 0.024 0.000 1.082 63 I CA -0.704 60.619 61.300 0.038 0.000 1.406 63 I CB 0.725 38.740 38.000 0.025 0.000 1.405 63 I HN 0.731 nan 8.210 nan 0.000 0.548 64 A N 6.645 129.415 122.820 -0.084 0.000 2.587 64 A HA -0.048 4.272 4.320 -0.000 0.000 0.235 64 A C 1.644 179.117 177.584 -0.185 0.000 1.044 64 A CA 0.110 52.045 52.037 -0.169 0.000 0.754 64 A CB 0.012 18.731 19.000 -0.469 0.000 0.968 64 A HN 0.967 nan 8.150 nan 0.000 0.509 65 R N 1.849 122.324 120.500 -0.041 0.000 2.105 65 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 65 R C 1.317 177.629 176.300 0.020 0.000 1.135 65 R CA 2.287 58.398 56.100 0.018 0.000 0.967 65 R CB -0.471 29.874 30.300 0.074 0.000 0.861 65 R HN 1.024 nan 8.270 nan 0.000 0.442 66 Y N 0.762 121.095 120.300 0.054 0.000 2.542 66 Y HA 0.062 4.612 4.550 0.000 0.000 0.326 66 Y C 0.321 176.252 175.900 0.050 0.000 1.218 66 Y CA 0.356 58.482 58.100 0.043 0.000 1.277 66 Y CB -0.366 38.116 38.460 0.037 0.000 1.064 66 Y HN 0.306 nan 8.280 nan 0.000 0.499 67 Q N -0.940 118.751 119.800 -0.182 0.000 1.798 67 Q HA 0.101 4.441 4.340 -0.000 0.000 0.173 67 Q C 0.029 176.041 176.000 0.021 0.000 0.780 67 Q CA 0.285 56.031 55.803 -0.094 0.000 0.866 67 Q CB -0.755 27.870 28.738 -0.188 0.000 1.234 67 Q HN 0.395 nan 8.270 nan 0.000 0.390 68 N N 0.053 118.767 118.700 0.023 0.000 2.409 68 N HA -0.114 4.626 4.740 -0.000 0.000 0.174 68 N C 1.734 177.287 175.510 0.072 0.000 1.037 68 N CA 0.651 53.769 53.050 0.113 0.000 0.898 68 N CB -0.092 38.450 38.487 0.092 0.000 1.010 68 N HN 0.077 nan 8.380 nan 0.000 0.445 69 Q N 1.429 121.235 119.800 0.010 0.000 2.062 69 Q HA -0.069 4.271 4.340 -0.000 0.000 0.209 69 Q C -0.803 175.153 176.000 -0.074 0.000 0.996 69 Q CA 2.164 57.958 55.803 -0.015 0.000 0.859 69 Q CB -1.448 27.279 28.738 -0.018 0.000 0.920 69 Q HN 0.281 nan 8.270 nan 0.000 0.415 70 P HA -0.157 nan 4.420 nan 0.000 0.215 70 P C 0.913 178.033 177.300 -0.301 0.000 1.157 70 P CA 1.514 64.418 63.100 -0.327 0.000 0.874 70 P CB -0.407 30.946 31.700 -0.578 0.000 0.790 71 Y N -0.710 119.587 120.300 -0.006 0.000 2.373 71 Y HA 0.035 4.585 4.550 0.000 0.000 0.293 71 Y C 2.502 178.411 175.900 0.015 0.000 1.129 71 Y CA 0.659 58.759 58.100 -0.000 0.000 1.226 71 Y CB -1.614 36.843 38.460 -0.006 0.000 1.000 71 Y HN -0.093 nan 8.280 nan 0.000 0.549 72 A N -0.452 122.445 122.820 0.128 0.000 1.930 72 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 72 A C 2.265 179.886 177.584 0.061 0.000 1.175 72 A CA 2.064 54.158 52.037 0.096 0.000 0.627 72 A CB -1.069 17.977 19.000 0.077 0.000 0.815 72 A HN 0.386 nan 8.150 nan 0.000 0.443 73 T N 0.574 115.146 114.554 0.031 0.000 2.777 73 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 73 T C 1.818 176.534 174.700 0.027 0.000 1.040 73 T CA 1.334 63.444 62.100 0.017 0.000 1.141 73 T CB -0.355 68.507 68.868 -0.009 0.000 0.868 73 T HN 0.366 nan 8.240 nan 0.000 0.444 74 L N 0.254 121.499 121.223 0.037 0.000 2.017 74 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 74 L C 2.719 179.627 176.870 0.063 0.000 1.073 74 L CA 1.439 56.310 54.840 0.052 0.000 0.745 74 L CB -0.602 41.504 42.059 0.079 0.000 0.894 74 L HN 0.281 nan 8.230 nan 0.000 0.432 75 M N -0.384 119.264 119.600 0.080 0.000 2.108 75 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 75 M C 1.688 178.020 176.300 0.053 0.000 1.066 75 M CA 1.597 56.941 55.300 0.073 0.000 1.107 75 M CB -0.472 32.178 32.600 0.085 0.000 1.356 75 M HN 0.195 nan 8.290 nan 0.000 0.406 76 D N 0.026 120.454 120.400 0.047 0.000 2.310 76 D HA -0.130 4.510 4.640 -0.000 0.000 0.212 76 D C 1.506 177.823 176.300 0.028 0.000 0.965 76 D CA 1.027 55.048 54.000 0.035 0.000 0.879 76 D CB -0.222 40.597 40.800 0.031 0.000 0.921 76 D HN 0.531 nan 8.370 nan 0.000 0.510 77 Q N -0.720 119.098 119.800 0.030 0.000 2.365 77 Q HA 0.220 4.560 4.340 -0.000 0.000 0.203 77 Q C 1.128 177.144 176.000 0.027 0.000 0.929 77 Q CA 0.371 56.189 55.803 0.025 0.000 0.948 77 Q CB 0.715 29.467 28.738 0.023 0.000 1.043 77 Q HN 0.306 nan 8.270 nan 0.000 0.505 78 G N 0.512 109.331 108.800 0.031 0.000 2.213 78 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.236 78 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.236 78 G C 0.080 175.004 174.900 0.040 0.000 0.991 78 G CA -0.335 44.784 45.100 0.031 0.000 0.629 78 G HN 0.340 nan 8.290 nan 0.000 0.517 79 Q N 0.874 120.703 119.800 0.049 0.000 2.330 79 Q HA 0.344 4.684 4.340 -0.000 0.000 0.279 79 Q C 0.458 176.504 176.000 0.077 0.000 1.024 79 Q CA 0.223 56.064 55.803 0.063 0.000 0.900 79 Q CB 0.397 29.175 28.738 0.067 0.000 1.221 79 Q HN 0.423 nan 8.270 nan 0.000 0.396 80 R N 3.283 123.837 120.500 0.091 0.000 2.229 80 R HA 0.426 4.766 4.340 -0.000 0.000 0.328 80 R C -0.543 175.858 176.300 0.169 0.000 1.009 80 R CA -0.270 55.898 56.100 0.113 0.000 0.864 80 R CB 0.521 30.881 30.300 0.100 0.000 1.085 80 R HN 0.458 nan 8.270 nan 0.000 0.453 81 L N 3.531 124.854 121.223 0.167 0.000 2.323 81 L HA 0.656 4.996 4.340 -0.000 0.000 0.265 81 L C -0.642 176.379 176.870 0.251 0.000 1.012 81 L CA -1.274 53.667 54.840 0.167 0.000 0.820 81 L CB 1.371 43.473 42.059 0.072 0.000 1.334 81 L HN 0.593 nan 8.230 nan 0.000 0.427 82 Y N -0.751 119.591 120.300 0.071 0.000 2.764 82 Y HA 0.896 5.446 4.550 0.000 0.000 0.331 82 Y C -0.594 175.353 175.900 0.077 0.000 1.280 82 Y CA -1.168 56.968 58.100 0.059 0.000 1.065 82 Y CB 1.359 39.846 38.460 0.046 0.000 1.319 82 Y HN 0.540 nan 8.280 nan 0.000 0.453 83 G N 0.750 109.645 108.800 0.158 0.000 2.619 83 G HA2 0.676 4.636 3.960 -0.000 0.000 0.296 83 G HA3 0.676 4.636 3.960 -0.000 0.000 0.296 83 G C -2.156 172.822 174.900 0.131 0.000 1.334 83 G CA -1.014 44.120 45.100 0.057 0.000 0.934 83 G HN 0.517 nan 8.290 nan 0.000 0.476 84 I N 1.626 122.257 120.570 0.102 0.000 2.410 84 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 84 I C 0.404 176.556 176.117 0.059 0.000 1.009 84 I CA -0.852 60.497 61.300 0.081 0.000 1.111 84 I CB 1.361 39.403 38.000 0.070 0.000 1.262 84 I HN 0.137 nan 8.210 nan 0.000 0.443 85 V N 7.028 126.962 119.914 0.032 0.000 2.557 85 V HA -0.008 4.112 4.120 -0.000 0.000 0.301 85 V C 1.327 177.433 176.094 0.020 0.000 1.026 85 V CA 0.818 63.124 62.300 0.011 0.000 1.137 85 V CB 0.429 32.251 31.823 -0.001 0.000 0.917 85 V HN 0.903 nan 8.190 nan 0.000 0.484 86 T N 3.892 118.453 114.554 0.011 0.000 3.053 86 T HA 0.176 4.526 4.350 -0.000 0.000 0.236 86 T C 0.360 175.070 174.700 0.017 0.000 0.996 86 T CA 0.419 62.533 62.100 0.024 0.000 1.185 86 T CB 0.488 69.372 68.868 0.026 0.000 0.892 86 T HN 0.369 nan 8.240 nan 0.000 0.432 87 V N 2.223 122.136 119.914 -0.000 0.000 2.680 87 V HA 0.741 4.861 4.120 -0.000 0.000 0.309 87 V C -1.372 174.713 176.094 -0.015 0.000 1.052 87 V CA -0.900 61.409 62.300 0.015 0.000 0.908 87 V CB 1.980 33.838 31.823 0.058 0.000 1.001 87 V HN 0.311 nan 8.190 nan 0.000 0.431 88 L N 3.752 124.983 121.223 0.014 0.000 2.680 88 L HA 0.579 4.919 4.340 -0.000 0.000 0.260 88 L C -1.470 175.415 176.870 0.025 0.000 0.975 88 L CA 0.056 54.897 54.840 0.001 0.000 0.920 88 L CB 1.758 43.810 42.059 -0.012 0.000 1.234 88 L HN 0.590 nan 8.230 nan 0.000 0.429 89 D N 4.652 125.082 120.400 0.049 0.000 2.477 89 D HA 0.214 4.854 4.640 -0.000 0.000 0.239 89 D C 0.619 176.937 176.300 0.029 0.000 1.102 89 D CA -0.202 53.825 54.000 0.046 0.000 0.901 89 D CB 1.505 42.346 40.800 0.068 0.000 1.026 89 D HN 0.664 nan 8.370 nan 0.000 0.515 90 Q N 0.947 120.753 119.800 0.010 0.000 2.268 90 Q HA -0.280 4.060 4.340 -0.000 0.000 0.210 90 Q C 2.062 178.061 176.000 -0.002 0.000 0.988 90 Q CA 1.471 57.273 55.803 -0.002 0.000 0.883 90 Q CB 0.040 28.774 28.738 -0.006 0.000 0.911 90 Q HN 0.599 nan 8.270 nan 0.000 0.430 91 Q N 1.232 121.034 119.800 0.004 0.000 1.956 91 Q HA -0.213 4.127 4.340 -0.000 0.000 0.208 91 Q C 1.677 177.676 176.000 -0.002 0.000 0.998 91 Q CA 1.506 57.309 55.803 -0.000 0.000 0.855 91 Q CB -0.445 28.294 28.738 0.001 0.000 0.928 91 Q HN 0.123 nan 8.270 nan 0.000 0.418 92 K N 0.295 120.700 120.400 0.008 0.000 2.444 92 K HA -0.014 4.306 4.320 -0.000 0.000 0.193 92 K C -0.340 176.272 176.600 0.020 0.000 1.024 92 K CA 0.107 56.398 56.287 0.006 0.000 1.077 92 K CB 0.282 32.782 32.500 -0.000 0.000 0.833 92 K HN 0.339 nan 8.250 nan 0.000 0.517 93 Q N 0.397 120.210 119.800 0.021 0.000 2.452 93 Q HA -0.242 4.098 4.340 -0.000 0.000 0.318 93 Q C -0.926 175.106 176.000 0.054 0.000 1.386 93 Q CA 0.687 56.496 55.803 0.010 0.000 0.872 93 Q CB -1.966 26.755 28.738 -0.029 0.000 1.151 93 Q HN 0.431 nan 8.270 nan 0.000 0.417 94 H N 0.370 119.425 119.070 -0.026 0.000 2.463 94 H HA 0.782 5.338 4.556 -0.000 0.000 0.332 94 H C -0.987 174.332 175.328 -0.014 0.000 1.127 94 H CA -0.700 55.339 56.048 -0.016 0.000 1.238 94 H CB 1.115 30.873 29.762 -0.006 0.000 1.478 94 H HN 0.304 nan 8.280 nan 0.000 0.499 95 L N 3.815 124.708 121.223 -0.550 0.000 2.482 95 L HA 0.437 4.777 4.340 -0.000 0.000 0.263 95 L C -1.326 175.291 176.870 -0.422 0.000 0.957 95 L CA -0.455 54.163 54.840 -0.371 0.000 0.836 95 L CB 1.924 43.870 42.059 -0.187 0.000 1.324 95 L HN 0.781 nan 8.230 nan 0.000 0.406 96 E N 4.275 124.319 120.200 -0.261 0.000 2.343 96 E HA 0.727 5.077 4.350 -0.000 0.000 0.270 96 E C -1.586 174.965 176.600 -0.081 0.000 0.895 96 E CA -0.746 55.560 56.400 -0.157 0.000 0.767 96 E CB 3.232 32.876 29.700 -0.094 0.000 1.248 96 E HN 0.406 nan 8.360 nan 0.000 0.440 97 L N 0.979 122.164 121.223 -0.063 0.000 2.409 97 L HA 0.575 4.915 4.340 -0.000 0.000 0.255 97 L C -1.052 175.796 176.870 -0.036 0.000 1.027 97 L CA -1.231 53.586 54.840 -0.039 0.000 0.834 97 L CB 1.768 43.793 42.059 -0.057 0.000 1.426 97 L HN 0.448 nan 8.230 nan 0.000 0.411 98 M N 2.502 122.108 119.600 0.010 0.000 2.023 98 M HA 0.470 4.950 4.480 -0.000 0.000 0.325 98 M C -1.342 174.940 176.300 -0.030 0.000 0.963 98 M CA -0.255 55.036 55.300 -0.014 0.000 0.928 98 M CB 0.594 33.257 32.600 0.105 0.000 1.429 98 M HN 0.343 nan 8.290 nan 0.000 0.404 99 L N 4.272 125.365 121.223 -0.218 0.000 2.439 99 L HA 0.308 4.648 4.340 -0.000 0.000 0.269 99 L C -0.960 175.692 176.870 -0.363 0.000 1.179 99 L CA 0.086 54.757 54.840 -0.282 0.000 0.828 99 L CB 0.456 42.204 42.059 -0.520 0.000 1.106 99 L HN 0.680 nan 8.230 nan 0.000 0.467 100 W N 2.004 122.981 121.300 -0.538 0.000 2.936 100 W HA 0.547 5.207 4.660 0.000 0.000 0.338 100 W C -0.239 176.043 176.519 -0.394 0.000 1.121 100 W CA -0.616 56.413 57.345 -0.527 0.000 1.209 100 W CB 1.390 30.343 29.460 -0.845 0.000 1.420 100 W HN 0.315 nan 8.180 nan 0.000 0.516 101 R N 2.966 123.520 120.500 0.090 0.000 2.393 101 R HA 0.653 4.993 4.340 -0.000 0.000 0.310 101 R C -1.545 174.922 176.300 0.278 0.000 0.968 101 R CA -0.818 55.375 56.100 0.155 0.000 0.867 101 R CB 1.138 31.499 30.300 0.101 0.000 1.124 101 R HN 0.617 nan 8.270 nan 0.000 0.450 102 L N 4.677 126.090 121.223 0.316 0.000 2.282 102 L HA 0.420 4.760 4.340 -0.000 0.000 0.288 102 L C -0.781 176.182 176.870 0.154 0.000 1.033 102 L CA 0.252 55.256 54.840 0.274 0.000 0.807 102 L CB 1.141 43.348 42.059 0.246 0.000 1.209 102 L HN 0.884 nan 8.230 nan 0.000 0.423 103 E N 0.000 120.273 120.200 0.121 0.000 2.725 103 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 103 E CA 0.000 56.449 56.400 0.081 0.000 0.976 103 E CB 0.000 29.746 29.700 0.076 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440