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 1u8g_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.124 63.100 0.040 0.000 0.800 1 P CB 0.000 31.728 31.700 0.047 0.000 0.726 2 Q N 1.666 121.483 119.800 0.027 0.000 2.256 2 Q HA 0.614 4.954 4.340 0.001 0.000 0.254 2 Q C -1.028 174.991 176.000 0.033 0.000 0.916 2 Q CA -0.541 55.278 55.803 0.027 0.000 0.932 2 Q CB 0.807 29.565 28.738 0.032 0.000 1.207 2 Q HN 0.444 nan 8.270 nan 0.000 0.426 3 I N 4.344 124.930 120.570 0.027 0.000 2.448 3 I HA 0.191 4.361 4.170 0.001 0.000 0.281 3 I C 0.403 176.539 176.117 0.033 0.000 1.027 3 I CA -0.794 60.526 61.300 0.033 0.000 1.111 3 I CB 1.719 39.729 38.000 0.017 0.000 1.236 3 I HN 0.747 nan 8.210 nan 0.000 0.452 4 T N 3.335 117.928 114.554 0.066 0.000 2.701 4 T HA 0.381 4.731 4.350 0.001 0.000 0.303 4 T C 0.559 175.264 174.700 0.009 0.000 1.030 4 T CA -0.233 61.904 62.100 0.062 0.000 1.010 4 T CB 1.235 70.236 68.868 0.222 0.000 1.007 4 T HN 0.518 nan 8.240 nan 0.000 0.532 5 L N -0.707 120.418 121.223 -0.164 0.000 3.069 5 L HA 0.324 4.664 4.340 0.001 0.000 0.271 5 L C 1.262 177.998 176.870 -0.224 0.000 1.201 5 L CA -0.556 54.164 54.840 -0.199 0.000 1.015 5 L CB -0.048 41.859 42.059 -0.253 0.000 1.371 5 L HN 0.761 nan 8.230 nan 0.000 0.574 6 W N 1.409 122.704 121.300 -0.008 0.000 2.364 6 W HA -0.118 4.543 4.660 0.000 0.000 0.281 6 W C 1.018 177.532 176.519 -0.009 0.000 1.219 6 W CA 0.418 57.758 57.345 -0.008 0.000 1.220 6 W CB -0.157 29.300 29.460 -0.005 0.000 1.127 6 W HN 0.247 nan 8.180 nan 0.000 0.556 7 Q N -0.534 119.371 119.800 0.176 0.000 2.445 7 Q HA 0.471 4.811 4.340 0.001 0.000 0.281 7 Q C -0.376 175.646 176.000 0.037 0.000 1.101 7 Q CA -1.320 54.538 55.803 0.092 0.000 0.833 7 Q CB 0.920 29.709 28.738 0.085 0.000 1.416 7 Q HN -0.116 nan 8.270 nan 0.000 0.451 8 R N 2.043 122.554 120.500 0.019 0.000 2.485 8 R HA 0.005 4.346 4.340 0.001 0.000 0.304 8 R C -1.849 174.455 176.300 0.006 0.000 0.934 8 R CA -0.556 55.545 56.100 0.003 0.000 1.102 8 R CB -0.327 29.973 30.300 0.001 0.000 0.906 8 R HN 0.415 nan 8.270 nan 0.000 0.407 9 P HA 0.042 nan 4.420 nan 0.000 0.230 9 P C -0.575 176.723 177.300 -0.003 0.000 1.791 9 P CA 0.164 63.262 63.100 -0.003 0.000 1.020 9 P CB 0.094 31.785 31.700 -0.016 0.000 1.977 10 L N 2.212 123.436 121.223 0.002 0.000 2.331 10 L HA 0.334 4.675 4.340 0.001 0.000 0.278 10 L C 0.896 177.769 176.870 0.004 0.000 1.106 10 L CA -0.525 54.315 54.840 0.001 0.000 0.824 10 L CB 1.247 43.308 42.059 0.004 0.000 1.142 10 L HN 0.095 nan 8.230 nan 0.000 0.443 11 V N -0.486 119.429 119.914 0.002 0.000 3.141 11 V HA 0.696 4.816 4.120 0.001 0.000 0.312 11 V C -0.066 176.032 176.094 0.006 0.000 1.157 11 V CA -0.769 61.535 62.300 0.007 0.000 1.041 11 V CB 1.858 33.685 31.823 0.006 0.000 1.071 11 V HN 0.743 nan 8.190 nan 0.000 0.441 12 T N 1.173 115.733 114.554 0.011 0.000 2.771 12 T HA 0.718 5.069 4.350 0.001 0.000 0.291 12 T C -0.233 174.473 174.700 0.010 0.000 0.954 12 T CA -0.361 61.744 62.100 0.008 0.000 1.045 12 T CB 0.563 69.436 68.868 0.009 0.000 0.917 12 T HN 1.308 nan 8.240 nan 0.000 0.484 13 I N 0.172 120.743 120.570 0.003 0.000 2.603 13 I HA 0.714 4.884 4.170 0.001 0.000 0.300 13 I C -0.562 175.552 176.117 -0.005 0.000 1.017 13 I CA -1.331 59.970 61.300 0.001 0.000 1.098 13 I CB 2.125 40.122 38.000 -0.005 0.000 1.279 13 I HN 0.641 nan 8.210 nan 0.000 0.437 14 K N 6.403 126.800 120.400 -0.004 0.000 2.274 14 K HA 0.719 5.039 4.320 0.001 0.000 0.262 14 K C -1.690 174.900 176.600 -0.017 0.000 0.961 14 K CA -0.719 55.562 56.287 -0.011 0.000 0.833 14 K CB 2.045 34.541 32.500 -0.007 0.000 1.102 14 K HN 0.861 nan 8.250 nan 0.000 0.436 15 I N 2.316 122.869 120.570 -0.028 0.000 2.722 15 I HA 0.342 4.512 4.170 0.001 0.000 0.292 15 I C 0.173 176.258 176.117 -0.054 0.000 1.267 15 I CA 0.055 61.330 61.300 -0.041 0.000 1.036 15 I CB 1.877 39.848 38.000 -0.050 0.000 1.281 15 I HN 0.857 nan 8.210 nan 0.000 0.423 16 G N 4.670 113.435 108.800 -0.058 0.000 2.305 16 G HA2 -0.096 3.865 3.960 0.001 0.000 0.287 16 G HA3 -0.096 3.865 3.960 0.001 0.000 0.287 16 G C 1.108 175.982 174.900 -0.045 0.000 1.036 16 G CA 0.685 45.747 45.100 -0.063 0.000 0.887 16 G HN 2.221 nan 8.290 nan 0.000 0.505 17 G N -2.060 106.721 108.800 -0.032 0.000 2.189 17 G HA2 -0.295 3.666 3.960 0.001 0.000 0.267 17 G HA3 -0.295 3.666 3.960 0.001 0.000 0.267 17 G C 0.416 175.302 174.900 -0.024 0.000 0.975 17 G CA 1.487 46.573 45.100 -0.024 0.000 0.644 17 G HN 1.185 nan 8.290 nan 0.000 0.537 18 Q N -0.616 119.166 119.800 -0.030 0.000 2.204 18 Q HA 0.771 5.112 4.340 0.001 0.000 0.254 18 Q C 0.183 176.169 176.000 -0.023 0.000 0.981 18 Q CA -0.790 54.996 55.803 -0.027 0.000 0.897 18 Q CB 1.521 30.238 28.738 -0.034 0.000 1.273 18 Q HN 0.363 nan 8.270 nan 0.000 0.464 19 L N 0.904 122.116 121.223 -0.019 0.000 2.317 19 L HA 0.616 4.956 4.340 0.001 0.000 0.281 19 L C -0.290 176.570 176.870 -0.016 0.000 1.024 19 L CA -0.734 54.096 54.840 -0.015 0.000 0.810 19 L CB 1.034 43.087 42.059 -0.010 0.000 1.240 19 L HN 0.413 nan 8.230 nan 0.000 0.427 20 K N 1.670 122.061 120.400 -0.015 0.000 2.512 20 K HA 0.476 4.796 4.320 0.001 0.000 0.263 20 K C -1.292 175.302 176.600 -0.011 0.000 0.966 20 K CA -0.915 55.362 56.287 -0.016 0.000 0.851 20 K CB 2.985 35.471 32.500 -0.022 0.000 1.395 20 K HN 0.511 nan 8.250 nan 0.000 0.440 21 E N 0.604 120.798 120.200 -0.010 0.000 2.216 21 E HA 0.545 4.896 4.350 0.001 0.000 0.279 21 E C -1.196 175.398 176.600 -0.010 0.000 0.997 21 E CA -0.487 55.909 56.400 -0.007 0.000 0.817 21 E CB 1.690 31.388 29.700 -0.004 0.000 1.096 21 E HN 0.595 nan 8.360 nan 0.000 0.393 22 A N 2.880 125.695 122.820 -0.009 0.000 2.566 22 A HA 0.566 4.886 4.320 0.001 0.000 0.292 22 A C -1.820 175.758 177.584 -0.011 0.000 1.112 22 A CA -0.725 51.305 52.037 -0.012 0.000 0.707 22 A CB 1.173 20.164 19.000 -0.014 0.000 1.302 22 A HN 0.481 nan 8.150 nan 0.000 0.409 23 L N 1.064 122.278 121.223 -0.015 0.000 2.272 23 L HA 0.540 4.880 4.340 0.001 0.000 0.289 23 L C -0.744 176.114 176.870 -0.019 0.000 1.032 23 L CA -0.288 54.542 54.840 -0.016 0.000 0.810 23 L CB 0.749 42.797 42.059 -0.019 0.000 1.205 23 L HN 0.581 nan 8.230 nan 0.000 0.422 24 L N 5.020 126.231 121.223 -0.020 0.000 2.433 24 L HA 0.228 4.569 4.340 0.001 0.000 0.275 24 L C -0.300 176.554 176.870 -0.027 0.000 1.128 24 L CA 0.114 54.940 54.840 -0.024 0.000 0.875 24 L CB 0.171 42.215 42.059 -0.025 0.000 1.171 24 L HN 0.590 nan 8.230 nan 0.000 0.463 25 D N 2.054 122.438 120.400 -0.027 0.000 2.404 25 D HA 0.093 4.733 4.640 0.001 0.000 0.267 25 D C 1.209 177.491 176.300 -0.030 0.000 1.194 25 D CA -0.358 53.624 54.000 -0.031 0.000 0.910 25 D CB 1.218 42.000 40.800 -0.030 0.000 1.090 25 D HN 0.586 nan 8.370 nan 0.000 0.511 26 T N -0.672 113.864 114.554 -0.031 0.000 3.007 26 T HA -0.026 4.325 4.350 0.001 0.000 0.270 26 T C 1.856 176.539 174.700 -0.027 0.000 1.107 26 T CA 0.768 62.852 62.100 -0.026 0.000 1.118 26 T CB -0.044 68.810 68.868 -0.024 0.000 0.889 26 T HN 0.283 nan 8.240 nan 0.000 0.506 27 G N 0.923 109.702 108.800 -0.034 0.000 2.776 27 G HA2 0.402 4.362 3.960 0.001 0.000 0.209 27 G HA3 0.402 4.362 3.960 0.001 0.000 0.209 27 G C 0.446 175.324 174.900 -0.036 0.000 1.145 27 G CA 0.118 45.196 45.100 -0.036 0.000 0.791 27 G HN 0.861 nan 8.290 nan 0.000 0.530 28 A N 0.310 123.111 122.820 -0.032 0.000 2.287 28 A HA 0.532 4.853 4.320 0.001 0.000 0.317 28 A C 0.692 178.262 177.584 -0.024 0.000 1.220 28 A CA -0.545 51.473 52.037 -0.032 0.000 0.835 28 A CB 0.969 19.950 19.000 -0.031 0.000 1.180 28 A HN 0.070 nan 8.150 nan 0.000 0.500 29 D N 1.096 121.483 120.400 -0.022 0.000 2.144 29 D HA -0.054 4.586 4.640 0.001 0.000 0.200 29 D C -0.107 176.188 176.300 -0.008 0.000 0.978 29 D CA 1.451 55.443 54.000 -0.013 0.000 0.833 29 D CB 0.307 41.101 40.800 -0.010 0.000 0.961 29 D HN 0.648 nan 8.370 nan 0.000 0.470 30 D N -0.468 119.927 120.400 -0.009 0.000 2.533 30 D HA 0.279 4.919 4.640 0.001 0.000 0.247 30 D C -0.399 175.898 176.300 -0.005 0.000 1.056 30 D CA -0.408 53.592 54.000 -0.001 0.000 1.054 30 D CB 1.326 42.130 40.800 0.007 0.000 1.400 30 D HN -0.292 nan 8.370 nan 0.000 0.533 31 T N 0.454 115.009 114.554 0.001 0.000 2.794 31 T HA 0.540 4.890 4.350 0.001 0.000 0.280 31 T C -0.268 174.432 174.700 -0.000 0.000 0.987 31 T CA -0.491 61.608 62.100 -0.003 0.000 0.993 31 T CB 1.089 69.957 68.868 0.000 0.000 0.939 31 T HN 0.073 nan 8.240 nan 0.000 0.449 32 V N 4.602 124.511 119.914 -0.009 0.000 2.709 32 V HA 0.601 4.722 4.120 0.001 0.000 0.308 32 V C -1.166 174.918 176.094 -0.017 0.000 1.062 32 V CA -0.941 61.354 62.300 -0.009 0.000 0.901 32 V CB 2.013 33.827 31.823 -0.014 0.000 1.003 32 V HN 0.550 nan 8.190 nan 0.000 0.425 33 L N 3.275 124.486 121.223 -0.020 0.000 2.388 33 L HA 0.564 4.904 4.340 0.001 0.000 0.264 33 L C 0.260 177.110 176.870 -0.034 0.000 0.998 33 L CA -0.502 54.320 54.840 -0.031 0.000 0.817 33 L CB 1.943 43.975 42.059 -0.045 0.000 1.338 33 L HN 0.911 nan 8.230 nan 0.000 0.414 34 E N 1.840 122.019 120.200 -0.034 0.000 2.428 34 E HA -0.076 4.274 4.350 0.001 0.000 0.257 34 E C -0.696 175.877 176.600 -0.045 0.000 1.197 34 E CA -0.257 56.123 56.400 -0.034 0.000 0.974 34 E CB 0.501 30.184 29.700 -0.028 0.000 0.976 34 E HN 0.483 nan 8.360 nan 0.000 0.463 35 E N 0.863 121.038 120.200 -0.041 0.000 2.614 35 E HA 0.025 4.376 4.350 0.001 0.000 0.245 35 E C -0.007 176.559 176.600 -0.056 0.000 1.039 35 E CA 0.755 57.125 56.400 -0.049 0.000 0.948 35 E CB -0.158 29.519 29.700 -0.038 0.000 0.937 35 E HN 0.452 nan 8.360 nan 0.000 0.498 36 M N 0.499 120.052 119.600 -0.078 0.000 2.644 36 M HA 0.496 4.976 4.480 0.001 0.000 0.273 36 M C -1.374 174.855 176.300 -0.118 0.000 1.253 36 M CA -0.768 54.479 55.300 -0.088 0.000 0.852 36 M CB 1.969 34.511 32.600 -0.097 0.000 1.708 36 M HN 0.165 nan 8.290 nan 0.000 0.471 37 S N 2.505 118.139 115.700 -0.109 0.000 2.438 37 S HA 0.804 5.274 4.470 0.001 0.000 0.293 37 S C -0.686 173.811 174.600 -0.171 0.000 1.141 37 S CA -0.699 57.438 58.200 -0.104 0.000 1.080 37 S CB 0.673 63.839 63.200 -0.056 0.000 0.978 37 S HN 0.589 nan 8.310 nan 0.000 0.479 38 L N 3.353 124.427 121.223 -0.247 0.000 2.465 38 L HA 0.617 4.957 4.340 0.001 0.000 0.257 38 L C -2.271 174.469 176.870 -0.216 0.000 0.988 38 L CA -1.913 52.692 54.840 -0.391 0.000 0.827 38 L CB 2.746 44.236 42.059 -0.949 0.000 1.397 38 L HN 0.470 nan 8.230 nan 0.000 0.410 39 P HA 0.567 nan 4.420 nan 0.000 0.301 39 P C -0.215 177.222 177.300 0.229 0.000 1.309 39 P CA -0.005 63.136 63.100 0.068 0.000 0.782 39 P CB 1.295 33.013 31.700 0.030 0.000 1.282 40 G N -2.158 106.780 108.800 0.230 0.000 2.828 40 G HA2 0.219 4.179 3.960 0.001 0.000 0.463 40 G HA3 0.219 4.179 3.960 0.001 0.000 0.463 40 G C 0.040 175.128 174.900 0.314 0.000 1.394 40 G CA -0.176 45.075 45.100 0.252 0.000 0.862 40 G HN 0.762 nan 8.290 nan 0.000 0.540 41 R N -0.258 120.360 120.500 0.197 0.000 2.726 41 R HA 0.687 5.027 4.340 0.001 0.000 0.272 41 R C 0.623 176.993 176.300 0.117 0.000 1.097 41 R CA 1.093 57.258 56.100 0.108 0.000 1.198 41 R CB 0.216 30.517 30.300 0.002 0.000 1.114 41 R HN 2.140 nan 8.270 nan 0.000 0.550 42 W N -0.644 120.508 121.300 -0.247 0.000 3.573 42 W HA 0.552 5.212 4.660 0.001 0.000 0.306 42 W C -1.680 174.699 176.519 -0.234 0.000 1.227 42 W CA -1.509 55.605 57.345 -0.385 0.000 1.212 42 W CB 0.732 29.663 29.460 -0.881 0.000 1.331 42 W HN 0.535 nan 8.180 nan 0.000 0.524 43 K N 4.073 124.511 120.400 0.064 0.000 2.143 43 K HA 0.496 4.817 4.320 0.001 0.000 0.272 43 K C -2.010 174.717 176.600 0.211 0.000 1.001 43 K CA -1.458 54.842 56.287 0.021 0.000 0.915 43 K CB 1.266 33.765 32.500 -0.000 0.000 1.047 43 K HN 0.090 nan 8.250 nan 0.000 0.458 44 P HA 0.263 nan 4.420 nan 0.000 0.276 44 P C -1.287 176.091 177.300 0.130 0.000 1.261 44 P CA -0.508 62.744 63.100 0.254 0.000 0.800 44 P CB 0.999 32.832 31.700 0.222 0.000 1.066 45 K N -0.007 120.464 120.400 0.118 0.000 2.675 45 K HA 0.467 4.788 4.320 0.001 0.000 0.280 45 K C -1.612 175.045 176.600 0.095 0.000 0.993 45 K CA -0.475 55.867 56.287 0.091 0.000 0.863 45 K CB 1.124 33.674 32.500 0.083 0.000 1.438 45 K HN 0.381 nan 8.250 nan 0.000 0.389 46 M N 5.055 124.719 119.600 0.107 0.000 2.464 46 M HA 0.570 5.050 4.480 0.001 0.000 0.308 46 M C -0.431 175.980 176.300 0.185 0.000 1.127 46 M CA -1.042 54.349 55.300 0.151 0.000 0.913 46 M CB 1.733 34.435 32.600 0.171 0.000 1.689 46 M HN 0.608 nan 8.290 nan 0.000 0.445 47 I N -1.147 119.517 120.570 0.158 0.000 2.934 47 I HA 1.042 5.212 4.170 0.001 0.000 0.306 47 I C -0.606 175.395 176.117 -0.193 0.000 1.110 47 I CA -0.823 60.500 61.300 0.037 0.000 1.019 47 I CB 2.356 40.343 38.000 -0.023 0.000 1.227 47 I HN 0.714 nan 8.210 nan 0.000 0.434 48 G N 0.831 109.299 108.800 -0.554 0.000 2.481 48 G HA2 0.752 4.712 3.960 0.001 0.000 0.315 48 G HA3 0.752 4.712 3.960 0.001 0.000 0.315 48 G C -0.711 173.854 174.900 -0.558 0.000 1.231 48 G CA -0.397 44.007 45.100 -1.161 0.000 0.968 48 G HN 1.117 nan 8.290 nan 0.000 0.482 49 G N -0.655 107.886 108.800 -0.432 0.000 3.187 49 G HA2 0.412 4.373 3.960 0.001 0.000 0.175 49 G HA3 0.412 4.373 3.960 0.001 0.000 0.175 49 G C 1.062 175.849 174.900 -0.188 0.000 1.112 49 G CA -0.343 44.606 45.100 -0.252 0.000 0.821 49 G HN 0.535 nan 8.290 nan 0.000 0.636 50 I N 1.081 121.586 120.570 -0.110 0.000 2.148 50 I HA -0.254 3.916 4.170 0.001 0.000 0.229 50 I C 2.852 178.946 176.117 -0.039 0.000 0.993 50 I CA 2.168 63.430 61.300 -0.063 0.000 1.295 50 I CB -0.389 37.582 38.000 -0.048 0.000 1.004 50 I HN 0.502 nan 8.210 nan 0.000 0.386 51 G N -0.899 107.884 108.800 -0.028 0.000 2.625 51 G HA2 0.271 4.231 3.960 0.001 0.000 0.214 51 G HA3 0.271 4.231 3.960 0.001 0.000 0.214 51 G C 0.668 175.591 174.900 0.038 0.000 1.132 51 G CA 0.837 45.939 45.100 0.004 0.000 0.782 51 G HN 0.829 nan 8.290 nan 0.000 0.538 52 G N -1.135 107.678 108.800 0.021 0.000 2.249 52 G HA2 0.236 4.196 3.960 0.001 0.000 0.089 52 G HA3 0.236 4.196 3.960 0.001 0.000 0.089 52 G C -1.158 173.763 174.900 0.035 0.000 1.206 52 G CA -0.745 44.462 45.100 0.179 0.000 1.190 52 G HN 0.205 nan 8.290 nan 0.000 0.454 53 F N 1.008 120.959 119.950 0.002 0.000 2.577 53 F HA 0.842 5.370 4.527 0.001 0.000 0.318 53 F C 0.525 176.328 175.800 0.004 0.000 1.065 53 F CA -0.835 57.167 58.000 0.004 0.000 0.929 53 F CB 2.032 41.035 39.000 0.006 0.000 1.237 53 F HN 0.639 nan 8.300 nan 0.000 0.468 54 I N -1.468 119.194 120.570 0.154 0.000 2.892 54 I HA 0.866 5.037 4.170 0.001 0.000 0.306 54 I C -0.486 175.696 176.117 0.108 0.000 1.078 54 I CA -1.321 60.039 61.300 0.101 0.000 1.032 54 I CB 1.391 39.417 38.000 0.043 0.000 1.229 54 I HN 0.538 nan 8.210 nan 0.000 0.435 55 K N 3.529 123.978 120.400 0.081 0.000 2.276 55 K HA 0.751 5.071 4.320 0.001 0.000 0.283 55 K C -0.485 176.143 176.600 0.047 0.000 1.044 55 K CA -0.082 56.248 56.287 0.072 0.000 0.944 55 K CB 0.864 33.403 32.500 0.065 0.000 1.012 55 K HN 1.059 nan 8.250 nan 0.000 0.472 56 V N -1.212 118.731 119.914 0.048 0.000 3.078 56 V HA 0.722 4.842 4.120 0.001 0.000 0.311 56 V C -0.524 175.575 176.094 0.008 0.000 1.138 56 V CA -1.494 60.815 62.300 0.015 0.000 1.007 56 V CB 1.923 33.760 31.823 0.022 0.000 1.045 56 V HN 0.882 nan 8.190 nan 0.000 0.432 57 R N 2.029 122.472 120.500 -0.095 0.000 2.404 57 R HA 0.567 4.907 4.340 0.001 0.000 0.291 57 R C -0.583 175.689 176.300 -0.047 0.000 1.025 57 R CA -0.530 55.458 56.100 -0.187 0.000 0.991 57 R CB 1.467 31.221 30.300 -0.911 0.000 1.053 57 R HN 0.930 nan 8.270 nan 0.000 0.479 58 Q N 3.039 122.852 119.800 0.020 0.000 2.348 58 Q HA 0.232 4.573 4.340 0.001 0.000 0.265 58 Q C -1.569 174.449 176.000 0.029 0.000 0.998 58 Q CA -0.646 55.200 55.803 0.072 0.000 0.831 58 Q CB 0.877 29.667 28.738 0.085 0.000 1.251 58 Q HN 0.555 nan 8.270 nan 0.000 0.456 59 Y N 2.107 122.457 120.300 0.084 0.000 2.341 59 Y HA 0.338 4.888 4.550 0.001 0.000 0.337 59 Y C -0.099 175.839 175.900 0.063 0.000 1.014 59 Y CA -0.869 57.288 58.100 0.094 0.000 1.111 59 Y CB 1.304 39.797 38.460 0.055 0.000 1.194 59 Y HN 0.562 nan 8.280 nan 0.000 0.462 60 D N 2.981 123.498 120.400 0.195 0.000 2.253 60 D HA 0.154 4.794 4.640 0.001 0.000 0.249 60 D C -0.398 175.966 176.300 0.107 0.000 1.049 60 D CA -0.363 53.710 54.000 0.122 0.000 0.929 60 D CB 1.219 42.071 40.800 0.086 0.000 1.176 60 D HN 0.616 nan 8.370 nan 0.000 0.437 61 Q N 0.140 119.985 119.800 0.075 0.000 2.459 61 Q HA -0.159 4.181 4.340 0.001 0.000 0.322 61 Q C -0.618 175.415 176.000 0.055 0.000 1.427 61 Q CA 0.395 56.232 55.803 0.057 0.000 0.861 61 Q CB -0.973 27.796 28.738 0.052 0.000 1.137 61 Q HN 0.393 nan 8.270 nan 0.000 0.394 62 I N 0.845 121.443 120.570 0.046 0.000 2.412 62 I HA 0.365 4.535 4.170 0.001 0.000 0.296 62 I C 0.605 176.729 176.117 0.011 0.000 0.987 62 I CA -0.769 60.544 61.300 0.021 0.000 1.180 62 I CB 1.400 39.401 38.000 0.003 0.000 1.340 62 I HN 0.334 nan 8.210 nan 0.000 0.455 63 L N 6.689 127.914 121.223 0.002 0.000 2.350 63 L HA 0.562 4.903 4.340 0.001 0.000 0.275 63 L C -0.800 176.068 176.870 -0.004 0.000 1.099 63 L CA -0.355 54.487 54.840 0.003 0.000 0.808 63 L CB 1.758 43.818 42.059 0.002 0.000 1.149 63 L HN 0.563 nan 8.230 nan 0.000 0.442 64 I N 3.272 123.844 120.570 0.003 0.000 2.722 64 I HA 0.250 4.420 4.170 0.001 0.000 0.292 64 I C -1.233 174.892 176.117 0.013 0.000 1.267 64 I CA -0.425 60.875 61.300 0.001 0.000 1.036 64 I CB 2.367 40.366 38.000 -0.003 0.000 1.281 64 I HN 0.651 nan 8.210 nan 0.000 0.423 65 E N 7.573 127.781 120.200 0.013 0.000 2.129 65 E HA 0.533 4.884 4.350 0.001 0.000 0.268 65 E C -1.569 175.052 176.600 0.035 0.000 0.900 65 E CA -0.596 55.821 56.400 0.028 0.000 0.755 65 E CB 1.305 31.016 29.700 0.019 0.000 1.117 65 E HN 0.498 nan 8.360 nan 0.000 0.410 66 I N 4.668 125.273 120.570 0.059 0.000 2.382 66 I HA 0.181 4.351 4.170 0.001 0.000 0.285 66 I C -0.002 176.168 176.117 0.088 0.000 1.007 66 I CA -0.605 60.722 61.300 0.046 0.000 1.142 66 I CB 1.377 39.386 38.000 0.015 0.000 1.289 66 I HN 0.758 nan 8.210 nan 0.000 0.453 67 C N 5.714 125.058 119.300 0.074 0.000 4.165 67 C HA -0.186 4.274 4.460 0.001 0.000 0.299 67 C C 1.665 176.759 174.990 0.174 0.000 1.445 67 C CA 0.898 59.981 59.018 0.110 0.000 2.029 67 C CB -2.363 25.438 27.740 0.101 0.000 1.288 67 C HN 1.305 nan 8.230 nan 0.000 0.752 68 G N -0.528 108.334 108.800 0.105 0.000 2.148 68 G HA2 -0.244 3.716 3.960 0.001 0.000 0.254 68 G HA3 -0.244 3.716 3.960 0.001 0.000 0.254 68 G C -0.361 174.521 174.900 -0.029 0.000 0.981 68 G CA 0.834 45.950 45.100 0.028 0.000 0.670 68 G HN 1.020 nan 8.290 nan 0.000 0.528 69 H N 0.247 119.317 119.070 -0.001 0.000 2.457 69 H HA 0.665 5.221 4.556 0.000 0.000 0.335 69 H C 0.382 175.709 175.328 -0.001 0.000 1.115 69 H CA -0.631 55.416 56.048 -0.000 0.000 1.219 69 H CB 1.032 30.795 29.762 0.001 0.000 1.471 69 H HN 0.368 nan 8.280 nan 0.000 0.491 70 K N 1.377 121.844 120.400 0.110 0.000 2.098 70 K HA 0.861 5.182 4.320 0.001 0.000 0.258 70 K C -0.642 175.991 176.600 0.056 0.000 0.973 70 K CA -1.114 55.209 56.287 0.060 0.000 0.898 70 K CB 1.906 34.424 32.500 0.031 0.000 1.057 70 K HN 0.660 nan 8.250 nan 0.000 0.447 71 A N 2.125 124.967 122.820 0.036 0.000 2.574 71 A HA 0.675 4.996 4.320 0.001 0.000 0.297 71 A C -1.332 176.264 177.584 0.020 0.000 1.062 71 A CA -0.771 51.282 52.037 0.027 0.000 0.686 71 A CB 0.995 20.006 19.000 0.019 0.000 1.285 71 A HN 0.663 nan 8.150 nan 0.000 0.403 72 I N 0.918 121.500 120.570 0.020 0.000 2.545 72 I HA 0.743 4.914 4.170 0.001 0.000 0.292 72 I C 0.569 176.699 176.117 0.022 0.000 1.040 72 I CA 0.012 61.324 61.300 0.020 0.000 1.068 72 I CB 2.523 40.535 38.000 0.021 0.000 1.251 72 I HN 1.105 nan 8.210 nan 0.000 0.424 73 G N 2.915 111.731 108.800 0.026 0.000 2.325 73 G HA2 0.261 4.221 3.960 0.001 0.000 0.295 73 G HA3 0.261 4.221 3.960 0.001 0.000 0.295 73 G C -1.294 173.632 174.900 0.042 0.000 1.274 73 G CA -0.594 44.525 45.100 0.031 0.000 0.857 73 G HN 0.371 nan 8.290 nan 0.000 0.499 74 T N -0.103 114.479 114.554 0.046 0.000 2.913 74 T HA 0.563 4.914 4.350 0.001 0.000 0.297 74 T C -0.354 174.381 174.700 0.059 0.000 1.029 74 T CA -0.021 62.118 62.100 0.064 0.000 1.104 74 T CB 1.491 70.394 68.868 0.059 0.000 0.964 74 T HN 0.701 nan 8.240 nan 0.000 0.532 75 V N 3.660 123.627 119.914 0.088 0.000 2.808 75 V HA 0.469 4.589 4.120 0.001 0.000 0.308 75 V C -0.685 175.475 176.094 0.110 0.000 1.099 75 V CA -0.881 61.459 62.300 0.066 0.000 0.920 75 V CB 1.968 33.806 31.823 0.025 0.000 1.014 75 V HN 0.687 nan 8.190 nan 0.000 0.425 76 L N 4.494 125.759 121.223 0.071 0.000 2.334 76 L HA 0.795 5.135 4.340 0.001 0.000 0.273 76 L C -0.894 176.008 176.870 0.052 0.000 1.013 76 L CA -0.986 53.901 54.840 0.079 0.000 0.816 76 L CB 2.063 44.148 42.059 0.044 0.000 1.278 76 L HN 0.315 nan 8.230 nan 0.000 0.431 77 V N 1.026 120.972 119.914 0.054 0.000 2.588 77 V HA 0.948 5.068 4.120 0.001 0.000 0.304 77 V C 0.250 176.327 176.094 -0.029 0.000 1.042 77 V CA -0.247 62.052 62.300 -0.001 0.000 0.877 77 V CB 1.500 33.323 31.823 -0.000 0.000 0.996 77 V HN 1.033 nan 8.190 nan 0.000 0.425 78 G N 4.421 113.203 108.800 -0.030 0.000 2.427 78 G HA2 0.478 4.438 3.960 0.001 0.000 0.306 78 G HA3 0.478 4.438 3.960 0.001 0.000 0.306 78 G C -3.093 171.794 174.900 -0.021 0.000 1.280 78 G CA -0.486 44.596 45.100 -0.029 0.000 0.837 78 G HN 0.395 nan 8.290 nan 0.000 0.482 79 P HA 0.185 nan 4.420 nan 0.000 0.228 79 P C 0.263 177.558 177.300 -0.008 0.000 1.748 79 P CA 0.274 63.368 63.100 -0.009 0.000 0.909 79 P CB -0.136 31.564 31.700 -0.001 0.000 1.882 80 T N 1.702 116.248 114.554 -0.013 0.000 2.897 80 T HA 0.272 4.622 4.350 0.001 0.000 0.294 80 T C -1.111 173.580 174.700 -0.015 0.000 1.004 80 T CA -1.735 60.355 62.100 -0.016 0.000 1.106 80 T CB 0.561 69.418 68.868 -0.020 0.000 0.949 80 T HN 0.022 nan 8.240 nan 0.000 0.520 81 P HA 0.131 nan 4.420 nan 0.000 0.226 81 P C -0.388 176.903 177.300 -0.015 0.000 1.153 81 P CA 0.425 63.517 63.100 -0.013 0.000 0.777 81 P CB 0.158 31.850 31.700 -0.013 0.000 0.794 82 V N -0.163 119.740 119.914 -0.017 0.000 2.932 82 V HA 0.239 4.360 4.120 0.001 0.000 0.307 82 V C -0.544 175.538 176.094 -0.020 0.000 1.147 82 V CA -1.109 61.180 62.300 -0.018 0.000 0.951 82 V CB 2.198 34.010 31.823 -0.018 0.000 1.031 82 V HN -0.119 nan 8.190 nan 0.000 0.426 83 N N 4.349 123.037 118.700 -0.019 0.000 2.520 83 N HA 0.521 5.262 4.740 0.001 0.000 0.273 83 N C -0.509 174.989 175.510 -0.020 0.000 1.155 83 N CA -0.096 52.941 53.050 -0.021 0.000 0.967 83 N CB 1.728 40.202 38.487 -0.021 0.000 1.092 83 N HN 0.852 nan 8.380 nan 0.000 0.457 84 I N -0.686 119.872 120.570 -0.021 0.000 2.533 84 I HA 0.438 4.608 4.170 0.001 0.000 0.290 84 I C -1.183 174.922 176.117 -0.019 0.000 1.056 84 I CA -0.857 60.431 61.300 -0.021 0.000 1.057 84 I CB 1.630 39.615 38.000 -0.025 0.000 1.240 84 I HN 0.098 nan 8.210 nan 0.000 0.423 85 I N 6.116 126.675 120.570 -0.019 0.000 2.304 85 I HA 0.476 4.646 4.170 0.001 0.000 0.291 85 I C 0.974 177.080 176.117 -0.018 0.000 1.018 85 I CA 0.044 61.334 61.300 -0.017 0.000 1.260 85 I CB 0.684 38.674 38.000 -0.017 0.000 1.390 85 I HN 0.846 nan 8.210 nan 0.000 0.475 86 G N 5.826 114.617 108.800 -0.015 0.000 2.557 86 G HA2 0.399 4.359 3.960 0.001 0.000 0.302 86 G HA3 0.399 4.359 3.960 0.001 0.000 0.302 86 G C 0.842 175.735 174.900 -0.013 0.000 1.311 86 G CA -0.519 44.572 45.100 -0.015 0.000 1.030 86 G HN 0.565 nan 8.290 nan 0.000 0.509 87 R N 0.125 120.618 120.500 -0.012 0.000 2.148 87 R HA -0.111 4.229 4.340 0.001 0.000 0.227 87 R C 2.406 178.703 176.300 -0.006 0.000 1.103 87 R CA 1.236 57.331 56.100 -0.010 0.000 0.983 87 R CB -0.197 30.098 30.300 -0.008 0.000 0.874 87 R HN 0.728 nan 8.270 nan 0.000 0.451 88 N N 1.417 120.116 118.700 -0.002 0.000 2.192 88 N HA -0.207 4.533 4.740 0.001 0.000 0.188 88 N C 1.504 177.016 175.510 0.003 0.000 1.013 88 N CA 1.525 54.577 53.050 0.004 0.000 0.863 88 N CB -0.197 38.296 38.487 0.009 0.000 0.990 88 N HN 0.304 nan 8.380 nan 0.000 0.430 89 L N -0.350 120.872 121.223 -0.001 0.000 2.500 89 L HA 0.211 4.552 4.340 0.001 0.000 0.219 89 L C 2.489 179.351 176.870 -0.012 0.000 1.057 89 L CA -0.036 54.803 54.840 -0.003 0.000 0.854 89 L CB -0.232 41.825 42.059 -0.002 0.000 1.078 89 L HN -0.053 nan 8.230 nan 0.000 0.480 90 L N 0.487 121.699 121.223 -0.018 0.000 2.043 90 L HA -0.218 4.122 4.340 0.001 0.000 0.212 90 L C 2.853 179.707 176.870 -0.027 0.000 1.075 90 L CA 2.100 56.923 54.840 -0.028 0.000 0.752 90 L CB -1.164 40.879 42.059 -0.027 0.000 0.891 90 L HN 0.460 nan 8.230 nan 0.000 0.432 91 T N -3.156 111.388 114.554 -0.015 0.000 2.788 91 T HA -0.240 4.111 4.350 0.001 0.000 0.268 91 T C 1.737 176.431 174.700 -0.010 0.000 1.044 91 T CA 1.176 63.269 62.100 -0.011 0.000 1.139 91 T CB -0.377 68.489 68.868 -0.005 0.000 0.867 91 T HN 0.426 nan 8.240 nan 0.000 0.454 92 Q N 1.058 120.854 119.800 -0.006 0.000 2.291 92 Q HA 0.132 4.473 4.340 0.001 0.000 0.205 92 Q C 2.300 178.299 176.000 -0.001 0.000 0.970 92 Q CA 1.154 56.958 55.803 0.002 0.000 0.876 92 Q CB -0.473 28.271 28.738 0.009 0.000 0.935 92 Q HN 0.843 nan 8.270 nan 0.000 0.455 93 I N -3.931 116.624 120.570 -0.026 0.000 3.875 93 I HA 0.383 4.554 4.170 0.001 0.000 0.329 93 I C 0.670 176.734 176.117 -0.089 0.000 1.295 93 I CA 0.421 61.684 61.300 -0.061 0.000 1.129 93 I CB -0.022 37.904 38.000 -0.124 0.000 1.008 93 I HN 0.142 nan 8.210 nan 0.000 0.413 94 G N 1.588 110.360 108.800 -0.047 0.000 2.182 94 G HA2 -0.293 3.668 3.960 0.001 0.000 0.248 94 G HA3 -0.293 3.668 3.960 0.001 0.000 0.248 94 G C 0.128 174.998 174.900 -0.051 0.000 1.042 94 G CA 0.053 45.130 45.100 -0.038 0.000 0.775 94 G HN 0.590 nan 8.290 nan 0.000 0.501 95 C N 2.228 121.496 119.300 -0.054 0.000 2.415 95 C HA 0.818 5.278 4.460 0.001 0.000 0.369 95 C C 1.144 176.119 174.990 -0.027 0.000 1.279 95 C CA 0.647 59.635 59.018 -0.050 0.000 1.886 95 C CB -0.511 27.195 27.740 -0.056 0.000 2.468 95 C HN 1.052 nan 8.230 nan 0.000 0.553 96 T N 4.680 119.223 114.554 -0.019 0.000 2.916 96 T HA 0.651 5.002 4.350 0.001 0.000 0.292 96 T C -0.786 173.919 174.700 0.009 0.000 1.055 96 T CA -0.778 61.319 62.100 -0.004 0.000 1.009 96 T CB 1.110 69.975 68.868 -0.005 0.000 1.118 96 T HN 0.601 nan 8.240 nan 0.000 0.497 97 L N 2.327 123.568 121.223 0.030 0.000 2.309 97 L HA 0.569 4.909 4.340 0.001 0.000 0.282 97 L C -0.078 176.845 176.870 0.088 0.000 1.036 97 L CA -0.876 54.006 54.840 0.069 0.000 0.806 97 L CB 1.089 43.209 42.059 0.101 0.000 1.220 97 L HN 0.697 nan 8.230 nan 0.000 0.429 98 N N 3.805 122.575 118.700 0.117 0.000 2.371 98 N HA 0.583 5.323 4.740 0.001 0.000 0.291 98 N C -1.199 174.417 175.510 0.177 0.000 1.053 98 N CA -0.338 52.746 53.050 0.058 0.000 0.870 98 N CB 2.623 41.120 38.487 0.018 0.000 1.503 98 N HN 0.385 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574