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 3dur_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSAS VKGRFSISRD NSQSILYLQN TLRAEDSATY YcARDGYADY DATA SEQUENCE WGQGTSVTVS S 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.577 176.600 -0.039 0.000 1.382 1 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 1 E CB 0.000 29.709 29.700 0.016 0.000 0.812 2 V N 4.448 124.269 119.914 -0.155 0.000 2.521 2 V HA 0.129 4.227 4.120 -0.036 0.000 0.286 2 V C 0.118 176.162 176.094 -0.083 0.000 1.034 2 V CA 0.379 62.530 62.300 -0.249 0.000 1.045 2 V CB 1.027 32.244 31.823 -1.010 0.000 0.974 2 V HN 0.527 nan 8.190 nan 0.000 0.480 3 Q N 5.769 125.584 119.800 0.025 0.000 2.337 3 Q HA 0.711 5.029 4.340 -0.036 0.000 0.270 3 Q C -1.413 174.641 176.000 0.089 0.000 1.043 3 Q CA -0.677 55.160 55.803 0.057 0.000 0.794 3 Q CB 2.794 31.553 28.738 0.034 0.000 1.281 3 Q HN 0.590 nan 8.270 nan 0.000 0.446 4 L N 2.045 123.324 121.223 0.092 0.000 2.381 4 L HA 0.668 4.987 4.340 -0.036 0.000 0.274 4 L C -0.866 176.048 176.870 0.074 0.000 0.988 4 L CA -1.107 53.780 54.840 0.079 0.000 0.824 4 L CB 2.097 44.205 42.059 0.081 0.000 1.263 4 L HN 0.338 nan 8.230 nan 0.000 0.410 5 V N 2.179 122.120 119.914 0.045 0.000 2.447 5 V HA 0.278 4.376 4.120 -0.036 0.000 0.292 5 V C -0.299 175.838 176.094 0.071 0.000 1.021 5 V CA -0.670 61.667 62.300 0.061 0.000 0.850 5 V CB 1.796 33.643 31.823 0.040 0.000 1.005 5 V HN 0.682 nan 8.190 nan 0.000 0.426 6 E N 2.655 122.923 120.200 0.114 0.000 2.373 6 E HA 0.667 4.995 4.350 -0.036 0.000 0.263 6 E C 0.163 176.841 176.600 0.130 0.000 1.073 6 E CA 0.002 56.505 56.400 0.173 0.000 0.894 6 E CB 1.278 31.120 29.700 0.237 0.000 1.008 6 E HN 0.867 nan 8.360 nan 0.000 0.420 7 S N -0.276 115.504 115.700 0.133 0.000 2.625 7 S HA 0.722 5.170 4.470 -0.036 0.000 0.271 7 S C 0.512 175.147 174.600 0.058 0.000 1.161 7 S CA -0.464 57.783 58.200 0.079 0.000 0.820 7 S CB 1.580 64.815 63.200 0.059 0.000 1.137 7 S HN 0.982 nan 8.310 nan 0.000 0.470 8 G N -0.556 108.257 108.800 0.022 0.000 2.179 8 G HA2 0.071 4.010 3.960 -0.036 0.000 0.220 8 G HA3 0.071 4.010 3.960 -0.036 0.000 0.220 8 G C 0.628 175.498 174.900 -0.051 0.000 0.990 8 G CA 0.106 45.198 45.100 -0.014 0.000 0.646 8 G HN 1.489 nan 8.290 nan 0.000 0.517 9 G N -0.658 108.121 108.800 -0.034 0.000 2.616 9 G HA2 0.821 4.760 3.960 -0.036 0.000 0.268 9 G HA3 0.821 4.760 3.960 -0.036 0.000 0.268 9 G C 0.618 175.494 174.900 -0.039 0.000 1.213 9 G CA 0.799 45.866 45.100 -0.054 0.000 0.926 9 G HN 1.718 nan 8.290 nan 0.000 0.523 10 G N -1.506 107.271 108.800 -0.039 0.000 2.351 10 G HA2 0.467 4.405 3.960 -0.036 0.000 0.279 10 G HA3 0.467 4.405 3.960 -0.036 0.000 0.279 10 G C -1.607 173.277 174.900 -0.027 0.000 1.297 10 G CA -0.315 44.770 45.100 -0.026 0.000 0.886 10 G HN 1.280 nan 8.290 nan 0.000 0.493 11 L N 0.471 121.681 121.223 -0.022 0.000 2.326 11 L HA 0.811 5.129 4.340 -0.036 0.000 0.278 11 L C -0.201 176.651 176.870 -0.030 0.000 1.092 11 L CA -0.526 54.303 54.840 -0.018 0.000 0.810 11 L CB 1.416 43.469 42.059 -0.010 0.000 1.153 11 L HN 0.721 nan 8.230 nan 0.000 0.439 12 V N 3.482 123.379 119.914 -0.029 0.000 2.888 12 V HA 0.419 4.517 4.120 -0.036 0.000 0.309 12 V C -0.485 175.595 176.094 -0.024 0.000 1.114 12 V CA -0.847 61.430 62.300 -0.038 0.000 0.940 12 V CB 1.532 33.318 31.823 -0.060 0.000 1.021 12 V HN 0.826 nan 8.190 nan 0.000 0.426 13 Q N 3.943 123.728 119.800 -0.024 0.000 2.352 13 Q HA 0.351 4.670 4.340 -0.036 0.000 0.260 13 Q C -2.512 173.481 176.000 -0.011 0.000 0.976 13 Q CA -1.100 54.694 55.803 -0.015 0.000 0.881 13 Q CB 1.121 29.850 28.738 -0.016 0.000 1.235 13 Q HN 0.487 nan 8.270 nan 0.000 0.419 14 P HA 0.016 nan 4.420 nan 0.000 0.265 14 P C 0.223 177.523 177.300 -0.001 0.000 1.187 14 P CA 1.374 64.476 63.100 0.003 0.000 0.766 14 P CB 0.586 32.290 31.700 0.006 0.000 0.820 15 G N 1.434 110.236 108.800 0.003 0.000 2.299 15 G HA2 -0.184 3.754 3.960 -0.036 0.000 0.237 15 G HA3 -0.184 3.754 3.960 -0.036 0.000 0.237 15 G C 0.686 175.579 174.900 -0.012 0.000 1.027 15 G CA 0.006 45.105 45.100 -0.002 0.000 0.619 15 G HN 0.893 nan 8.290 nan 0.000 0.513 16 G N -0.260 108.527 108.800 -0.020 0.000 2.588 16 G HA2 0.604 4.542 3.960 -0.036 0.000 0.278 16 G HA3 0.604 4.542 3.960 -0.036 0.000 0.278 16 G C 0.037 174.904 174.900 -0.055 0.000 1.307 16 G CA 0.853 45.931 45.100 -0.038 0.000 1.016 16 G HN 1.155 nan 8.290 nan 0.000 0.503 17 S N -1.497 114.155 115.700 -0.081 0.000 2.599 17 S HA 0.695 5.143 4.470 -0.036 0.000 0.287 17 S C -1.310 173.198 174.600 -0.153 0.000 1.105 17 S CA -0.470 57.656 58.200 -0.123 0.000 0.899 17 S CB 1.946 65.078 63.200 -0.114 0.000 1.100 17 S HN 0.572 nan 8.310 nan 0.000 0.482 18 L N 1.511 122.600 121.223 -0.224 0.000 2.434 18 L HA 0.608 4.926 4.340 -0.036 0.000 0.260 18 L C -1.014 175.688 176.870 -0.280 0.000 0.983 18 L CA -0.455 54.247 54.840 -0.230 0.000 0.820 18 L CB 1.946 43.849 42.059 -0.261 0.000 1.361 18 L HN 0.689 nan 8.230 nan 0.000 0.410 19 R N 3.822 124.191 120.500 -0.218 0.000 2.343 19 R HA 0.543 4.861 4.340 -0.036 0.000 0.320 19 R C -1.704 174.494 176.300 -0.170 0.000 0.956 19 R CA -0.673 55.301 56.100 -0.210 0.000 0.836 19 R CB 1.040 31.243 30.300 -0.161 0.000 1.151 19 R HN 0.537 nan 8.270 nan 0.000 0.450 20 L N 2.126 123.197 121.223 -0.254 0.000 2.357 20 L HA 0.425 4.743 4.340 -0.036 0.000 0.273 20 L C 0.010 176.926 176.870 0.076 0.000 1.080 20 L CA 0.064 54.796 54.840 -0.179 0.000 0.803 20 L CB 1.818 43.584 42.059 -0.488 0.000 1.174 20 L HN 0.601 nan 8.230 nan 0.000 0.443 21 S N 0.550 116.374 115.700 0.206 0.000 2.536 21 S HA 0.579 5.027 4.470 -0.036 0.000 0.298 21 S C -1.121 173.648 174.600 0.281 0.000 1.083 21 S CA -0.587 57.761 58.200 0.247 0.000 0.995 21 S CB 1.830 65.128 63.200 0.164 0.000 1.058 21 S HN 0.707 nan 8.310 nan 0.000 0.488 22 c N 3.232 121.928 118.600 0.161 0.000 2.547 22 c HA 0.791 5.339 4.570 -0.036 0.000 0.327 22 c C 0.110 174.152 174.090 -0.080 0.000 1.076 22 c CA -0.491 55.875 56.329 0.062 0.000 1.390 22 c CB -1.327 41.138 42.510 -0.074 0.000 1.918 22 c HN 0.962 nan 8.230 nan 0.000 0.438 23 A N 4.795 127.566 122.820 -0.082 0.000 2.328 23 A HA 0.771 5.069 4.320 -0.036 0.000 0.284 23 A C 0.467 177.952 177.584 -0.164 0.000 1.160 23 A CA 0.215 52.152 52.037 -0.167 0.000 0.818 23 A CB 0.548 19.477 19.000 -0.117 0.000 1.087 23 A HN 1.316 nan 8.150 nan 0.000 0.504 24 T N -0.336 114.038 114.554 -0.300 0.000 2.912 24 T HA 0.831 5.159 4.350 -0.036 0.000 0.288 24 T C -0.207 174.318 174.700 -0.291 0.000 1.030 24 T CA 0.073 62.033 62.100 -0.232 0.000 1.020 24 T CB 1.460 70.188 68.868 -0.233 0.000 1.056 24 T HN 1.773 nan 8.240 nan 0.000 0.480 25 S N -0.330 115.272 115.700 -0.164 0.000 2.615 25 S HA 0.739 5.187 4.470 -0.036 0.000 0.269 25 S C 0.662 175.233 174.600 -0.048 0.000 1.161 25 S CA -0.196 57.892 58.200 -0.186 0.000 0.817 25 S CB 0.975 64.108 63.200 -0.113 0.000 1.131 25 S HN 2.427 nan 8.310 nan 0.000 0.467 26 G N -0.019 108.747 108.800 -0.058 0.000 2.175 26 G HA2 -0.010 3.929 3.960 -0.036 0.000 0.244 26 G HA3 -0.010 3.929 3.960 -0.036 0.000 0.244 26 G C -0.214 174.782 174.900 0.160 0.000 0.982 26 G CA 0.535 45.663 45.100 0.047 0.000 0.641 26 G HN 2.032 nan 8.290 nan 0.000 0.527 27 F N -2.429 117.482 119.950 -0.065 0.000 2.773 27 F HA 0.709 5.216 4.527 -0.034 0.000 0.314 27 F C -0.184 175.667 175.800 0.085 0.000 1.160 27 F CA -0.968 57.020 58.000 -0.021 0.000 0.920 27 F CB 0.488 39.413 39.000 -0.124 0.000 1.323 27 F HN -0.018 nan 8.300 nan 0.000 0.457 28 T N 3.584 118.287 114.554 0.248 0.000 2.978 28 T HA 0.079 4.407 4.350 -0.036 0.000 0.278 28 T C 0.856 175.731 174.700 0.292 0.000 0.945 28 T CA 0.066 62.272 62.100 0.177 0.000 1.070 28 T CB -0.624 68.359 68.868 0.190 0.000 0.948 28 T HN 0.565 nan 8.240 nan 0.000 0.617 29 F N 3.943 123.750 119.950 -0.238 0.000 2.063 29 F HA -0.295 4.210 4.527 -0.038 0.000 0.297 29 F C 2.660 178.591 175.800 0.219 0.000 1.099 29 F CA 2.550 60.470 58.000 -0.132 0.000 1.220 29 F CB -0.975 37.876 39.000 -0.248 0.000 0.972 29 F HN 0.584 nan 8.300 nan 0.000 0.487 30 T N -2.862 111.779 114.554 0.145 0.000 2.962 30 T HA -0.151 4.177 4.350 -0.036 0.000 0.270 30 T C 1.521 176.294 174.700 0.121 0.000 1.088 30 T CA 1.293 63.459 62.100 0.110 0.000 1.127 30 T CB -0.619 68.382 68.868 0.221 0.000 0.883 30 T HN 0.218 nan 8.240 nan 0.000 0.493 31 D N 0.308 120.810 120.400 0.170 0.000 2.310 31 D HA 0.070 4.689 4.640 -0.036 0.000 0.212 31 D C -0.222 176.066 176.300 -0.021 0.000 0.965 31 D CA 0.821 54.865 54.000 0.074 0.000 0.879 31 D CB -0.108 40.707 40.800 0.024 0.000 0.921 31 D HN 0.541 nan 8.370 nan 0.000 0.510 32 Y N -1.033 119.387 120.300 0.200 0.000 2.524 32 Y HA 0.273 4.803 4.550 -0.034 0.000 0.344 32 Y C 0.152 176.137 175.900 0.141 0.000 1.012 32 Y CA -1.322 56.901 58.100 0.204 0.000 1.068 32 Y CB 0.913 39.506 38.460 0.222 0.000 1.249 32 Y HN -0.230 nan 8.280 nan 0.000 0.468 33 Y N 1.792 122.073 120.300 -0.032 0.000 2.330 33 Y HA 0.259 4.787 4.550 -0.036 0.000 0.341 33 Y C 0.142 176.020 175.900 -0.037 0.000 1.278 33 Y CA -0.977 57.040 58.100 -0.139 0.000 1.453 33 Y CB 0.390 38.644 38.460 -0.343 0.000 1.342 33 Y HN 0.280 nan 8.280 nan 0.000 0.590 34 M N 1.154 120.830 119.600 0.126 0.000 2.327 34 M HA 0.327 4.786 4.480 -0.036 0.000 0.298 34 M C -0.672 175.696 176.300 0.115 0.000 1.065 34 M CA -0.631 54.708 55.300 0.065 0.000 0.916 34 M CB 1.982 34.596 32.600 0.024 0.000 1.630 34 M HN 0.485 nan 8.290 nan 0.000 0.442 35 S N 1.385 117.107 115.700 0.037 0.000 2.621 35 S HA 0.719 5.167 4.470 -0.036 0.000 0.302 35 S C -1.558 172.951 174.600 -0.151 0.000 1.093 35 S CA -0.518 57.770 58.200 0.147 0.000 1.017 35 S CB 1.371 64.800 63.200 0.381 0.000 1.077 35 S HN 0.596 nan 8.310 nan 0.000 0.517 36 W N 1.166 122.468 121.300 0.004 0.000 2.587 36 W HA 0.680 5.318 4.660 -0.037 0.000 0.324 36 W C -0.948 175.563 176.519 -0.013 0.000 1.040 36 W CA -0.474 56.895 57.345 0.040 0.000 1.222 36 W CB 1.356 30.877 29.460 0.102 0.000 1.381 36 W HN 0.295 nan 8.180 nan 0.000 0.483 37 V N 3.751 123.897 119.914 0.387 0.000 2.962 37 V HA 0.655 4.754 4.120 -0.036 0.000 0.313 37 V C -0.383 175.947 176.094 0.393 0.000 1.099 37 V CA -1.358 61.161 62.300 0.364 0.000 0.971 37 V CB 2.186 34.287 31.823 0.464 0.000 1.028 37 V HN 0.589 nan 8.190 nan 0.000 0.430 38 R N 2.410 123.036 120.500 0.210 0.000 2.808 38 R HA 0.731 5.049 4.340 -0.036 0.000 0.272 38 R C -1.352 175.005 176.300 0.096 0.000 0.995 38 R CA -0.872 55.210 56.100 -0.029 0.000 0.917 38 R CB 2.430 32.347 30.300 -0.639 0.000 1.217 38 R HN 0.631 nan 8.270 nan 0.000 0.471 39 Q N 2.513 122.366 119.800 0.088 0.000 2.337 39 Q HA 0.390 4.708 4.340 -0.036 0.000 0.264 39 Q C -2.600 173.419 176.000 0.032 0.000 1.007 39 Q CA -2.068 53.800 55.803 0.108 0.000 0.727 39 Q CB 2.542 31.407 28.738 0.212 0.000 1.256 39 Q HN 0.466 nan 8.270 nan 0.000 0.467 40 P HA 0.244 nan 4.420 nan 0.000 0.275 40 P C -2.608 174.714 177.300 0.038 0.000 1.228 40 P CA -1.408 61.706 63.100 0.024 0.000 0.786 40 P CB -0.042 31.675 31.700 0.029 0.000 0.927 41 P HA -0.023 nan 4.420 nan 0.000 0.260 41 P C 1.084 178.404 177.300 0.032 0.000 1.172 41 P CA 1.510 64.632 63.100 0.037 0.000 0.760 41 P CB -0.291 31.431 31.700 0.035 0.000 0.773 42 G N 1.915 110.733 108.800 0.030 0.000 2.189 42 G HA2 -0.273 3.666 3.960 -0.036 0.000 0.267 42 G HA3 -0.273 3.666 3.960 -0.036 0.000 0.267 42 G C 0.112 175.027 174.900 0.025 0.000 0.975 42 G CA 0.196 45.310 45.100 0.025 0.000 0.644 42 G HN 0.564 nan 8.290 nan 0.000 0.537 43 K N -0.196 120.222 120.400 0.031 0.000 2.350 43 K HA 0.771 5.069 4.320 -0.036 0.000 0.241 43 K C 0.474 177.095 176.600 0.036 0.000 0.994 43 K CA -0.391 55.915 56.287 0.032 0.000 0.839 43 K CB 1.922 34.442 32.500 0.034 0.000 1.244 43 K HN 0.483 nan 8.250 nan 0.000 0.443 44 A N 1.416 124.258 122.820 0.037 0.000 2.425 44 A HA 0.202 4.501 4.320 -0.036 0.000 0.242 44 A C 0.225 177.847 177.584 0.063 0.000 1.077 44 A CA -0.272 51.790 52.037 0.042 0.000 0.781 44 A CB -0.162 18.863 19.000 0.042 0.000 1.020 44 A HN 0.626 nan 8.150 nan 0.000 0.494 45 L N 0.695 121.960 121.223 0.070 0.000 2.506 45 L HA 0.130 4.448 4.340 -0.036 0.000 0.281 45 L C 0.807 177.766 176.870 0.148 0.000 1.228 45 L CA 0.644 55.556 54.840 0.121 0.000 0.850 45 L CB 0.185 42.318 42.059 0.123 0.000 1.110 45 L HN 0.859 nan 8.230 nan 0.000 0.496 46 E N 2.455 122.765 120.200 0.184 0.000 2.265 46 E HA 0.107 4.436 4.350 -0.036 0.000 0.262 46 E C -1.471 175.287 176.600 0.263 0.000 0.889 46 E CA -0.772 55.743 56.400 0.192 0.000 0.789 46 E CB 1.001 30.773 29.700 0.121 0.000 1.221 46 E HN 0.470 nan 8.360 nan 0.000 0.414 47 W N 6.752 128.132 121.300 0.133 0.000 2.308 47 W HA 0.140 4.775 4.660 -0.041 0.000 0.324 47 W C -0.285 176.315 176.519 0.136 0.000 1.387 47 W CA 0.125 57.555 57.345 0.141 0.000 1.250 47 W CB 0.542 30.061 29.460 0.099 0.000 1.257 47 W HN 0.688 nan 8.180 nan 0.000 0.554 48 L N 5.361 126.238 121.223 -0.575 0.000 2.362 48 L HA 0.527 4.846 4.340 -0.036 0.000 0.204 48 L C 1.308 177.608 176.870 -0.951 0.000 1.060 48 L CA 0.524 55.086 54.840 -0.463 0.000 0.827 48 L CB -0.629 41.431 42.059 0.002 0.000 1.027 48 L HN 0.607 nan 8.230 nan 0.000 0.474 49 G N -0.406 107.516 108.800 -1.464 0.000 2.349 49 G HA2 0.431 4.369 3.960 -0.036 0.000 0.294 49 G HA3 0.431 4.369 3.960 -0.036 0.000 0.294 49 G C -2.006 172.644 174.900 -0.416 0.000 1.380 49 G CA -0.418 43.950 45.100 -1.219 0.000 0.811 49 G HN -0.091 nan 8.290 nan 0.000 0.519 50 F N -1.103 118.836 119.950 -0.017 0.000 2.664 50 F HA 0.902 5.406 4.527 -0.038 0.000 0.317 50 F C -1.073 174.725 175.800 -0.003 0.000 1.108 50 F CA -2.600 55.487 58.000 0.145 0.000 0.957 50 F CB 1.247 40.481 39.000 0.391 0.000 1.365 50 F HN 0.669 nan 8.300 nan 0.000 0.475 51 I N 0.445 121.223 120.570 0.348 0.000 2.846 51 I HA 0.596 4.744 4.170 -0.036 0.000 0.307 51 I C 1.276 177.262 176.117 -0.218 0.000 1.053 51 I CA -0.824 60.546 61.300 0.116 0.000 1.050 51 I CB 2.178 40.256 38.000 0.130 0.000 1.239 51 I HN 1.051 nan 8.210 nan 0.000 0.439 52 G N 4.637 113.222 108.800 -0.359 0.000 2.670 52 G HA2 -0.317 3.622 3.960 -0.036 0.000 0.358 52 G HA3 -0.317 3.622 3.960 -0.036 0.000 0.358 52 G C 0.317 175.111 174.900 -0.176 0.000 0.746 52 G CA 1.252 46.171 45.100 -0.301 0.000 0.687 52 G HN 0.821 nan 8.290 nan 0.000 0.561 53 Y N -1.797 118.428 120.300 -0.124 0.000 3.825 53 Y HA -0.281 4.247 4.550 -0.037 0.000 0.221 53 Y C 1.772 177.627 175.900 -0.075 0.000 1.195 53 Y CA 0.710 58.737 58.100 -0.121 0.000 1.699 53 Y CB -2.880 35.546 38.460 -0.057 0.000 1.531 53 Y HN 0.680 nan 8.280 nan 0.000 0.640 54 T N -2.066 112.500 114.554 0.020 0.000 2.766 54 T HA 0.589 4.917 4.350 -0.036 0.000 0.295 54 T C 0.668 175.406 174.700 0.063 0.000 1.024 54 T CA -0.083 62.047 62.100 0.049 0.000 1.018 54 T CB 2.158 71.043 68.868 0.029 0.000 1.002 54 T HN 0.497 nan 8.240 nan 0.000 0.532 55 T N -1.270 113.345 114.554 0.101 0.000 2.916 55 T HA 0.748 5.077 4.350 -0.036 0.000 0.292 55 T C -1.218 173.467 174.700 -0.023 0.000 1.055 55 T CA -0.996 61.135 62.100 0.053 0.000 1.009 55 T CB 2.099 70.991 68.868 0.040 0.000 1.118 55 T HN 0.694 nan 8.240 nan 0.000 0.497 56 E N 0.367 120.391 120.200 -0.293 0.000 2.408 56 E HA 0.513 4.841 4.350 -0.036 0.000 0.275 56 E C -1.687 174.479 176.600 -0.723 0.000 0.935 56 E CA -0.576 55.633 56.400 -0.319 0.000 0.775 56 E CB 2.414 31.981 29.700 -0.221 0.000 1.277 56 E HN 0.781 nan 8.360 nan 0.000 0.455 57 Y N -0.751 119.549 120.300 0.001 0.000 2.562 57 Y HA 0.283 4.811 4.550 -0.037 0.000 0.345 57 Y C 0.508 176.408 175.900 0.001 0.000 1.045 57 Y CA -0.780 57.254 58.100 -0.111 0.000 1.028 57 Y CB 2.067 40.483 38.460 -0.073 0.000 1.297 57 Y HN 0.261 nan 8.280 nan 0.000 0.463 58 S N 0.732 116.469 115.700 0.062 0.000 2.563 58 S HA 0.210 4.658 4.470 -0.036 0.000 0.284 58 S C 1.230 175.882 174.600 0.086 0.000 1.331 58 S CA 0.369 58.656 58.200 0.145 0.000 1.047 58 S CB 0.696 63.931 63.200 0.059 0.000 0.859 58 S HN 0.864 nan 8.310 nan 0.000 0.514 59 A N 3.156 126.024 122.820 0.080 0.000 1.986 59 A HA -0.131 4.167 4.320 -0.036 0.000 0.220 59 A C 2.310 179.879 177.584 -0.026 0.000 1.171 59 A CA 2.157 54.211 52.037 0.029 0.000 0.640 59 A CB -1.109 17.910 19.000 0.032 0.000 0.811 59 A HN 1.006 nan 8.150 nan 0.000 0.451 60 S N -0.566 115.114 115.700 -0.033 0.000 2.442 60 S HA -0.050 4.399 4.470 -0.036 0.000 0.236 60 S C 1.350 175.818 174.600 -0.219 0.000 1.007 60 S CA 1.506 59.652 58.200 -0.091 0.000 0.965 60 S CB -0.557 62.608 63.200 -0.060 0.000 0.773 60 S HN 1.259 nan 8.310 nan 0.000 0.504 61 V N -2.805 116.952 119.914 -0.261 0.000 3.451 61 V HA 0.450 4.548 4.120 -0.036 0.000 0.288 61 V C 0.380 176.262 176.094 -0.353 0.000 1.502 61 V CA -0.454 61.541 62.300 -0.510 0.000 1.026 61 V CB -0.696 30.601 31.823 -0.878 0.000 0.840 61 V HN 0.321 nan 8.190 nan 0.000 0.437 62 K N 1.614 121.899 120.400 -0.190 0.000 2.451 62 K HA 0.409 4.708 4.320 -0.036 0.000 0.280 62 K C 1.290 177.760 176.600 -0.216 0.000 1.020 62 K CA 1.336 57.503 56.287 -0.199 0.000 1.008 62 K CB 0.255 32.746 32.500 -0.015 0.000 0.917 62 K HN 0.915 nan 8.250 nan 0.000 0.478 63 G N 3.640 112.274 108.800 -0.276 0.000 2.199 63 G HA2 -0.276 3.662 3.960 -0.036 0.000 0.254 63 G HA3 -0.276 3.662 3.960 -0.036 0.000 0.254 63 G C 0.893 175.708 174.900 -0.143 0.000 0.982 63 G CA 0.433 45.429 45.100 -0.173 0.000 0.632 63 G HN 0.712 nan 8.290 nan 0.000 0.529 64 R N -1.584 118.818 120.500 -0.164 0.000 2.276 64 R HA 0.376 4.694 4.340 -0.036 0.000 0.195 64 R C 0.120 176.533 176.300 0.188 0.000 0.908 64 R CA 0.235 56.315 56.100 -0.034 0.000 1.083 64 R CB 0.424 30.661 30.300 -0.105 0.000 1.182 64 R HN 0.242 nan 8.270 nan 0.000 0.608 65 F N 0.242 120.046 119.950 -0.242 0.000 2.470 65 F HA 0.529 5.034 4.527 -0.038 0.000 0.329 65 F C 0.222 175.825 175.800 -0.329 0.000 1.072 65 F CA -1.825 56.041 58.000 -0.223 0.000 0.989 65 F CB 1.888 40.805 39.000 -0.139 0.000 1.193 65 F HN -0.274 nan 8.300 nan 0.000 0.481 66 S N 2.426 118.143 115.700 0.028 0.000 2.575 66 S HA 0.775 5.223 4.470 -0.036 0.000 0.278 66 S C -1.072 173.654 174.600 0.209 0.000 1.139 66 S CA -0.471 57.773 58.200 0.073 0.000 0.954 66 S CB 0.755 63.958 63.200 0.005 0.000 1.054 66 S HN 0.433 nan 8.310 nan 0.000 0.483 67 I N 3.648 124.458 120.570 0.400 0.000 2.493 67 I HA 0.610 4.758 4.170 -0.036 0.000 0.298 67 I C 0.044 176.336 176.117 0.291 0.000 0.998 67 I CA -0.316 61.186 61.300 0.337 0.000 1.137 67 I CB 2.195 40.428 38.000 0.388 0.000 1.310 67 I HN 0.783 nan 8.210 nan 0.000 0.445 68 S N 5.138 121.026 115.700 0.314 0.000 2.656 68 S HA 0.791 5.239 4.470 -0.036 0.000 0.273 68 S C -1.028 173.767 174.600 0.326 0.000 1.168 68 S CA -1.143 57.221 58.200 0.274 0.000 0.817 68 S CB 2.429 65.772 63.200 0.238 0.000 1.146 68 S HN 0.757 nan 8.310 nan 0.000 0.475 69 R N -0.148 120.489 120.500 0.229 0.000 2.698 69 R HA 0.634 4.952 4.340 -0.036 0.000 0.275 69 R C -2.192 174.210 176.300 0.170 0.000 1.001 69 R CA -0.663 55.555 56.100 0.196 0.000 0.896 69 R CB 1.475 31.858 30.300 0.139 0.000 1.218 69 R HN 0.584 nan 8.270 nan 0.000 0.462 70 D N 1.640 122.136 120.400 0.160 0.000 2.473 70 D HA 0.194 4.812 4.640 -0.036 0.000 0.226 70 D C -0.231 176.115 176.300 0.077 0.000 1.089 70 D CA -0.469 53.608 54.000 0.127 0.000 0.883 70 D CB 0.758 41.670 40.800 0.187 0.000 1.029 70 D HN 0.680 nan 8.370 nan 0.000 0.517 71 N N 0.796 119.537 118.700 0.068 0.000 2.381 71 N HA -0.172 4.546 4.740 -0.036 0.000 0.182 71 N C 1.796 177.343 175.510 0.062 0.000 1.025 71 N CA 0.922 54.049 53.050 0.129 0.000 0.888 71 N CB 0.223 38.736 38.487 0.043 0.000 0.965 71 N HN 0.379 nan 8.380 nan 0.000 0.438 72 S N 0.380 116.095 115.700 0.025 0.000 2.447 72 S HA -0.126 4.323 4.470 -0.036 0.000 0.233 72 S C 1.579 176.158 174.600 -0.034 0.000 1.006 72 S CA 0.906 59.108 58.200 0.004 0.000 0.957 72 S CB 0.022 63.227 63.200 0.010 0.000 0.773 72 S HN 0.348 nan 8.310 nan 0.000 0.507 73 Q N 0.001 119.762 119.800 -0.066 0.000 2.246 73 Q HA 0.319 4.637 4.340 -0.036 0.000 0.222 73 Q C -0.226 175.603 176.000 -0.285 0.000 0.851 73 Q CA 0.182 55.907 55.803 -0.130 0.000 0.945 73 Q CB 0.642 29.321 28.738 -0.097 0.000 1.122 73 Q HN 0.515 nan 8.270 nan 0.000 0.508 74 S N 0.771 116.245 115.700 -0.376 0.000 3.682 74 S HA -0.152 4.296 4.470 -0.036 0.000 0.354 74 S C -0.173 173.664 174.600 -1.272 0.000 1.034 74 S CA 0.492 58.095 58.200 -0.994 0.000 1.084 74 S CB -1.325 61.435 63.200 -0.733 0.000 0.903 74 S HN 0.377 nan 8.310 nan 0.000 0.470 75 I N 0.910 121.014 120.570 -0.777 0.000 2.509 75 I HA 0.573 4.721 4.170 -0.036 0.000 0.293 75 I C -0.150 175.742 176.117 -0.374 0.000 1.020 75 I CA -0.846 60.115 61.300 -0.566 0.000 1.088 75 I CB 1.767 39.491 38.000 -0.460 0.000 1.267 75 I HN 0.205 nan 8.210 nan 0.000 0.430 76 L N 6.997 128.080 121.223 -0.232 0.000 2.331 76 L HA 0.573 4.891 4.340 -0.036 0.000 0.275 76 L C -1.596 175.242 176.870 -0.055 0.000 1.022 76 L CA -0.042 54.814 54.840 0.027 0.000 0.812 76 L CB 1.296 43.488 42.059 0.222 0.000 1.257 76 L HN 0.305 nan 8.230 nan 0.000 0.435 77 Y N 4.169 124.707 120.300 0.397 0.000 2.499 77 Y HA 0.656 5.184 4.550 -0.036 0.000 0.347 77 Y C -0.888 175.111 175.900 0.166 0.000 0.987 77 Y CA -0.856 57.403 58.100 0.266 0.000 1.044 77 Y CB 1.944 40.461 38.460 0.094 0.000 1.245 77 Y HN 0.510 nan 8.280 nan 0.000 0.461 78 L N 2.954 124.084 121.223 -0.155 0.000 2.342 78 L HA 0.532 4.850 4.340 -0.036 0.000 0.276 78 L C -0.550 176.053 176.870 -0.445 0.000 0.997 78 L CA -0.470 53.998 54.840 -0.619 0.000 0.838 78 L CB 1.033 42.103 42.059 -1.648 0.000 1.224 78 L HN 0.707 nan 8.230 nan 0.000 0.416 79 Q N 3.730 123.363 119.800 -0.278 0.000 2.222 79 Q HA 0.650 4.969 4.340 -0.036 0.000 0.211 79 Q C -1.166 174.589 176.000 -0.407 0.000 1.013 79 Q CA -0.098 55.539 55.803 -0.277 0.000 0.993 79 Q CB 1.032 29.678 28.738 -0.153 0.000 1.151 79 Q HN 0.757 nan 8.270 nan 0.000 0.544 80 N N -0.958 117.704 118.700 -0.064 0.000 4.310 80 N HA 0.078 4.796 4.740 -0.036 0.000 0.212 80 N C -1.616 173.950 175.510 0.094 0.000 1.277 80 N CA 0.327 53.378 53.050 0.001 0.000 0.854 80 N CB 0.675 39.159 38.487 -0.004 0.000 1.480 80 N HN 0.739 nan 8.380 nan 0.000 0.489 81 T N 0.006 114.581 114.554 0.035 0.000 3.803 81 T HA -0.212 4.117 4.350 -0.036 0.000 0.376 81 T C -0.339 174.402 174.700 0.068 0.000 0.761 81 T CA 0.453 62.575 62.100 0.036 0.000 1.962 81 T CB -2.013 66.865 68.868 0.017 0.000 1.780 81 T HN 0.381 nan 8.240 nan 0.000 0.771 82 L N 1.335 122.597 121.223 0.064 0.000 2.439 82 L HA 0.573 4.892 4.340 -0.036 0.000 0.269 82 L C 1.173 178.078 176.870 0.059 0.000 1.179 82 L CA -0.372 54.521 54.840 0.089 0.000 0.828 82 L CB 0.544 42.627 42.059 0.040 0.000 1.106 82 L HN 0.459 nan 8.230 nan 0.000 0.467 83 R N 1.151 121.695 120.500 0.073 0.000 2.888 83 R HA 0.568 4.886 4.340 -0.036 0.000 0.264 83 R C 0.618 176.953 176.300 0.058 0.000 1.045 83 R CA -0.318 55.811 56.100 0.049 0.000 0.962 83 R CB 0.970 31.293 30.300 0.038 0.000 1.210 83 R HN 0.571 nan 8.270 nan 0.000 0.479 84 A N 1.247 124.093 122.820 0.043 0.000 1.927 84 A HA -0.293 4.005 4.320 -0.036 0.000 0.220 84 A C 1.772 179.392 177.584 0.060 0.000 1.185 84 A CA 2.245 54.310 52.037 0.046 0.000 0.639 84 A CB -0.912 18.108 19.000 0.033 0.000 0.820 84 A HN 0.925 nan 8.150 nan 0.000 0.451 85 E N -0.418 119.816 120.200 0.057 0.000 2.333 85 E HA -0.214 4.115 4.350 -0.036 0.000 0.198 85 E C 0.335 176.993 176.600 0.097 0.000 1.007 85 E CA 1.273 57.709 56.400 0.061 0.000 0.845 85 E CB -0.474 29.251 29.700 0.042 0.000 0.766 85 E HN 0.623 nan 8.360 nan 0.000 0.507 86 D N 1.228 121.711 120.400 0.139 0.000 2.349 86 D HA 0.020 4.638 4.640 -0.036 0.000 0.224 86 D C -0.067 176.398 176.300 0.274 0.000 1.029 86 D CA 0.240 54.392 54.000 0.252 0.000 0.879 86 D CB 0.248 41.244 40.800 0.326 0.000 0.906 86 D HN 0.029 nan 8.370 nan 0.000 0.528 87 S N 0.745 116.546 115.700 0.168 0.000 2.498 87 S HA 0.442 4.890 4.470 -0.036 0.000 0.281 87 S C 0.334 175.018 174.600 0.141 0.000 1.265 87 S CA -0.346 57.947 58.200 0.155 0.000 1.071 87 S CB 1.255 64.510 63.200 0.092 0.000 0.894 87 S HN 0.363 nan 8.310 nan 0.000 0.491 88 A N 3.105 126.030 122.820 0.175 0.000 2.490 88 A HA 0.626 4.924 4.320 -0.036 0.000 0.292 88 A C -0.648 176.968 177.584 0.052 0.000 1.047 88 A CA -0.979 51.082 52.037 0.040 0.000 0.632 88 A CB 0.501 19.407 19.000 -0.158 0.000 1.323 88 A HN 0.503 nan 8.150 nan 0.000 0.448 89 T N 1.465 115.984 114.554 -0.058 0.000 2.771 89 T HA 0.561 4.889 4.350 -0.036 0.000 0.291 89 T C -1.120 173.393 174.700 -0.312 0.000 0.954 89 T CA 0.550 62.576 62.100 -0.124 0.000 1.045 89 T CB -0.087 68.676 68.868 -0.175 0.000 0.917 89 T HN 0.328 nan 8.240 nan 0.000 0.484 90 Y N 2.271 122.462 120.300 -0.181 0.000 2.330 90 Y HA 0.488 5.018 4.550 -0.033 0.000 0.336 90 Y C -0.325 175.573 175.900 -0.003 0.000 1.036 90 Y CA -0.829 57.288 58.100 0.029 0.000 1.125 90 Y CB 0.894 39.413 38.460 0.098 0.000 1.194 90 Y HN 0.575 nan 8.280 nan 0.000 0.469 91 Y N 1.517 122.120 120.300 0.505 0.000 2.446 91 Y HA 0.516 5.045 4.550 -0.035 0.000 0.345 91 Y C 0.007 175.977 175.900 0.116 0.000 0.984 91 Y CA -1.459 56.860 58.100 0.365 0.000 1.058 91 Y CB 1.325 40.056 38.460 0.450 0.000 1.220 91 Y HN 0.716 nan 8.280 nan 0.000 0.455 92 c N 0.780 119.304 118.600 -0.126 0.000 2.364 92 c HA 1.003 5.551 4.570 -0.036 0.000 0.356 92 c C 0.023 173.868 174.090 -0.409 0.000 1.201 92 c CA -0.708 55.211 56.329 -0.683 0.000 2.227 92 c CB 0.189 42.061 42.510 -1.064 0.000 2.387 92 c HN 1.014 nan 8.230 nan 0.000 0.546 93 A N 2.513 125.019 122.820 -0.524 0.000 2.488 93 A HA 0.731 5.029 4.320 -0.036 0.000 0.298 93 A C -0.485 176.884 177.584 -0.358 0.000 1.044 93 A CA -0.596 51.072 52.037 -0.616 0.000 0.693 93 A CB 0.898 19.044 19.000 -1.424 0.000 1.272 93 A HN 1.045 nan 8.150 nan 0.000 0.402 94 R N 1.323 121.658 120.500 -0.274 0.000 2.491 94 R HA 0.394 4.713 4.340 -0.036 0.000 0.283 94 R C -1.013 175.221 176.300 -0.110 0.000 1.072 94 R CA 0.290 56.277 56.100 -0.189 0.000 1.048 94 R CB 0.509 30.566 30.300 -0.405 0.000 0.983 94 R HN 0.825 nan 8.270 nan 0.000 0.450 95 D N 1.017 121.430 120.400 0.023 0.000 2.664 95 D HA 0.655 5.273 4.640 -0.036 0.000 0.292 95 D C -0.198 176.057 176.300 -0.075 0.000 1.214 95 D CA 0.436 54.438 54.000 0.004 0.000 0.932 95 D CB 1.848 42.683 40.800 0.058 0.000 1.420 95 D HN 0.597 nan 8.370 nan 0.000 0.471 96 G N -0.795 107.747 108.800 -0.431 0.000 2.251 96 G HA2 0.005 3.943 3.960 -0.036 0.000 0.058 96 G HA3 0.005 3.943 3.960 -0.036 0.000 0.058 96 G C -0.214 174.142 174.900 -0.908 0.000 0.922 96 G CA 0.724 45.169 45.100 -1.092 0.000 1.133 96 G HN 0.566 nan 8.290 nan 0.000 0.410 97 Y N -1.037 119.134 120.300 -0.216 0.000 2.741 97 Y HA -0.343 4.185 4.550 -0.038 0.000 0.489 97 Y C 2.678 178.528 175.900 -0.083 0.000 1.038 97 Y CA 3.038 61.062 58.100 -0.127 0.000 3.074 97 Y CB -1.922 36.480 38.460 -0.097 0.000 0.891 97 Y HN 1.641 nan 8.280 nan 0.000 0.563 98 A N -0.683 122.180 122.820 0.072 0.000 2.431 98 A HA 0.309 4.607 4.320 -0.036 0.000 0.239 98 A C 0.488 178.053 177.584 -0.032 0.000 1.230 98 A CA 0.618 52.670 52.037 0.025 0.000 0.928 98 A CB 0.166 19.196 19.000 0.050 0.000 1.006 98 A HN 0.510 nan 8.150 nan 0.000 0.520 99 D N -0.736 119.605 120.400 -0.098 0.000 2.708 99 D HA -0.205 4.413 4.640 -0.036 0.000 0.236 99 D C -0.780 175.481 176.300 -0.064 0.000 1.146 99 D CA 0.940 54.871 54.000 -0.115 0.000 0.662 99 D CB -2.115 38.631 40.800 -0.091 0.000 1.059 99 D HN 0.554 nan 8.370 nan 0.000 0.428 100 Y N -1.764 118.541 120.300 0.008 0.000 3.207 100 Y HA -0.196 4.335 4.550 -0.032 0.000 0.387 100 Y C 0.840 176.747 175.900 0.013 0.000 1.063 100 Y CA 1.045 59.170 58.100 0.042 0.000 1.505 100 Y CB 0.051 38.418 38.460 -0.155 0.000 0.962 100 Y HN 0.150 nan 8.280 nan 0.000 0.583 101 W N 1.564 122.908 121.300 0.073 0.000 2.915 101 W HA 0.589 5.250 4.660 0.001 0.000 0.337 101 W C 0.361 176.939 176.519 0.098 0.000 1.102 101 W CA -0.948 56.426 57.345 0.048 0.000 1.224 101 W CB 1.364 30.804 29.460 -0.034 0.000 1.416 101 W HN 0.726 nan 8.180 nan 0.000 0.503 102 G N 1.365 110.359 108.800 0.324 0.000 2.653 102 G HA2 0.205 4.143 3.960 -0.036 0.000 0.265 102 G HA3 0.205 4.143 3.960 -0.036 0.000 0.265 102 G C 0.738 175.864 174.900 0.377 0.000 1.237 102 G CA -0.265 45.004 45.100 0.282 0.000 0.946 102 G HN 0.510 nan 8.290 nan 0.000 0.522 103 Q N -0.335 119.631 119.800 0.276 0.000 2.378 103 Q HA 0.226 4.544 4.340 -0.036 0.000 0.205 103 Q C 0.852 177.025 176.000 0.289 0.000 0.954 103 Q CA 1.158 57.122 55.803 0.267 0.000 0.901 103 Q CB -0.417 28.418 28.738 0.161 0.000 0.981 103 Q HN 1.889 nan 8.270 nan 0.000 0.483 104 G N 0.521 109.446 108.800 0.209 0.000 2.675 104 G HA2 -0.085 3.854 3.960 -0.036 0.000 0.686 104 G HA3 -0.085 3.854 3.960 -0.036 0.000 0.686 104 G C -0.734 174.153 174.900 -0.021 0.000 1.215 104 G CA -0.353 44.674 45.100 -0.122 0.000 0.777 104 G HN 0.417 nan 8.290 nan 0.000 0.638 105 T N -0.794 113.759 114.554 -0.001 0.000 2.876 105 T HA 0.728 5.056 4.350 -0.036 0.000 0.289 105 T C 0.173 174.903 174.700 0.051 0.000 1.014 105 T CA -0.056 62.069 62.100 0.042 0.000 0.986 105 T CB 1.956 70.867 68.868 0.071 0.000 1.021 105 T HN 1.395 nan 8.240 nan 0.000 0.458 106 S N 1.254 116.979 115.700 0.042 0.000 2.537 106 S HA 0.608 5.056 4.470 -0.036 0.000 0.275 106 S C -0.543 174.100 174.600 0.071 0.000 1.272 106 S CA -0.540 57.699 58.200 0.065 0.000 1.050 106 S CB 0.199 63.423 63.200 0.040 0.000 0.961 106 S HN 0.579 nan 8.310 nan 0.000 0.496 107 V N 4.788 124.776 119.914 0.123 0.000 2.531 107 V HA 0.468 4.567 4.120 -0.036 0.000 0.301 107 V C -0.375 175.768 176.094 0.082 0.000 1.034 107 V CA -0.652 61.685 62.300 0.060 0.000 0.865 107 V CB 2.119 33.933 31.823 -0.015 0.000 0.995 107 V HN 0.961 nan 8.190 nan 0.000 0.424 108 T N 4.251 118.828 114.554 0.037 0.000 2.786 108 T HA 0.520 4.848 4.350 -0.036 0.000 0.283 108 T C -0.389 174.325 174.700 0.025 0.000 0.992 108 T CA -0.417 61.708 62.100 0.040 0.000 0.954 108 T CB 1.592 70.477 68.868 0.028 0.000 0.934 108 T HN 0.312 nan 8.240 nan 0.000 0.440 109 V N 3.308 123.244 119.914 0.036 0.000 2.333 109 V HA 0.712 4.810 4.120 -0.036 0.000 0.274 109 V C 0.115 176.222 176.094 0.020 0.000 1.028 109 V CA -0.342 61.972 62.300 0.024 0.000 0.851 109 V CB 1.006 32.852 31.823 0.038 0.000 1.000 109 V HN 0.927 nan 8.190 nan 0.000 0.456 110 S N 3.275 118.982 115.700 0.010 0.000 2.562 110 S HA 0.563 5.011 4.470 -0.036 0.000 0.274 110 S C -0.230 174.372 174.600 0.004 0.000 1.160 110 S CA -0.208 57.997 58.200 0.010 0.000 0.933 110 S CB 1.884 65.091 63.200 0.011 0.000 1.100 110 S HN 1.004 nan 8.310 nan 0.000 0.468 111 S N 0.000 115.702 115.700 0.004 0.000 2.498 111 S HA 0.000 4.448 4.470 -0.036 0.000 0.327 111 S CA 0.000 58.200 58.200 0.000 0.000 1.107 111 S CB 0.000 63.200 63.200 0.000 0.000 0.593 111 S HN 0.000 nan 8.310 nan 0.000 0.517