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 1w5x_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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.836 120.648 119.800 0.021 0.000 2.322 2 Q HA 0.670 5.019 4.340 0.014 0.000 0.265 2 Q C -1.138 174.880 176.000 0.031 0.000 0.985 2 Q CA -0.683 55.134 55.803 0.023 0.000 0.849 2 Q CB 1.110 29.868 28.738 0.032 0.000 1.274 2 Q HN 0.400 nan 8.270 nan 0.000 0.449 3 I N 3.954 124.538 120.570 0.023 0.000 2.362 3 I HA 0.282 4.460 4.170 0.014 0.000 0.289 3 I C 0.462 176.597 176.117 0.029 0.000 0.994 3 I CA -0.732 60.585 61.300 0.028 0.000 1.158 3 I CB 1.836 39.842 38.000 0.009 0.000 1.315 3 I HN 0.710 nan 8.210 nan 0.000 0.451 4 T N 3.537 118.131 114.554 0.066 0.000 2.788 4 T HA 0.488 4.847 4.350 0.014 0.000 0.280 4 T C 0.437 175.113 174.700 -0.039 0.000 0.984 4 T CA -0.590 61.539 62.100 0.050 0.000 0.972 4 T CB 1.279 70.306 68.868 0.265 0.000 1.039 4 T HN 0.482 nan 8.240 nan 0.000 0.530 5 L N -0.548 120.527 121.223 -0.246 0.000 3.066 5 L HA 0.336 4.685 4.340 0.014 0.000 0.265 5 L C 0.952 177.650 176.870 -0.287 0.000 1.232 5 L CA -0.566 54.127 54.840 -0.246 0.000 1.031 5 L CB -0.202 41.696 42.059 -0.269 0.000 1.379 5 L HN 0.748 nan 8.230 nan 0.000 0.563 6 W N 1.230 122.526 121.300 -0.006 0.000 2.425 6 W HA -0.071 4.598 4.660 0.014 0.000 0.277 6 W C 1.396 177.910 176.519 -0.008 0.000 1.231 6 W CA 0.265 57.605 57.345 -0.008 0.000 1.248 6 W CB 0.064 29.520 29.460 -0.005 0.000 1.117 6 W HN 0.293 nan 8.180 nan 0.000 0.568 7 Q N -0.559 119.335 119.800 0.157 0.000 2.528 7 Q HA 0.494 4.843 4.340 0.014 0.000 0.289 7 Q C -0.368 175.653 176.000 0.035 0.000 1.091 7 Q CA -1.170 54.686 55.803 0.090 0.000 0.797 7 Q CB 1.058 29.852 28.738 0.093 0.000 1.466 7 Q HN -0.078 nan 8.270 nan 0.000 0.436 8 R N 1.418 121.929 120.500 0.020 0.000 2.570 8 R HA 0.110 4.459 4.340 0.014 0.000 0.277 8 R C -1.870 174.432 176.300 0.003 0.000 1.039 8 R CA -1.026 55.075 56.100 0.001 0.000 1.065 8 R CB 0.065 30.364 30.300 -0.000 0.000 0.964 8 R HN 0.465 nan 8.270 nan 0.000 0.428 9 P HA 0.044 nan 4.420 nan 0.000 0.237 9 P C -0.688 176.609 177.300 -0.005 0.000 1.788 9 P CA 0.275 63.371 63.100 -0.006 0.000 1.061 9 P CB 0.062 31.751 31.700 -0.018 0.000 1.967 10 L N 2.946 124.170 121.223 0.002 0.000 2.292 10 L HA 0.464 4.813 4.340 0.014 0.000 0.284 10 L C 0.909 177.781 176.870 0.004 0.000 1.065 10 L CA -0.772 54.068 54.840 0.001 0.000 0.806 10 L CB 1.529 43.591 42.059 0.004 0.000 1.175 10 L HN 0.105 nan 8.230 nan 0.000 0.431 11 V N -0.599 119.316 119.914 0.001 0.000 3.141 11 V HA 0.616 4.744 4.120 0.014 0.000 0.312 11 V C -0.149 175.948 176.094 0.005 0.000 1.157 11 V CA -0.665 61.638 62.300 0.004 0.000 1.041 11 V CB 1.932 33.755 31.823 0.001 0.000 1.071 11 V HN 0.627 nan 8.190 nan 0.000 0.441 12 T N 3.667 118.227 114.554 0.010 0.000 2.845 12 T HA 0.723 5.082 4.350 0.014 0.000 0.288 12 T C -0.073 174.634 174.700 0.011 0.000 0.980 12 T CA 0.029 62.134 62.100 0.009 0.000 1.071 12 T CB 0.644 69.519 68.868 0.011 0.000 0.941 12 T HN 0.929 nan 8.240 nan 0.000 0.487 13 I N -0.284 120.290 120.570 0.006 0.000 2.846 13 I HA 0.761 4.939 4.170 0.014 0.000 0.307 13 I C -0.695 175.424 176.117 0.003 0.000 1.053 13 I CA -1.243 60.062 61.300 0.008 0.000 1.050 13 I CB 2.243 40.245 38.000 0.003 0.000 1.239 13 I HN 0.355 nan 8.210 nan 0.000 0.439 14 K N 5.025 125.428 120.400 0.005 0.000 2.463 14 K HA 0.692 5.021 4.320 0.014 0.000 0.255 14 K C -1.921 174.676 176.600 -0.006 0.000 0.942 14 K CA -0.655 55.631 56.287 -0.001 0.000 0.814 14 K CB 2.173 34.675 32.500 0.003 0.000 1.122 14 K HN 0.842 nan 8.250 nan 0.000 0.425 15 I N 2.444 123.005 120.570 -0.015 0.000 2.692 15 I HA 0.351 4.530 4.170 0.014 0.000 0.293 15 I C 0.264 176.362 176.117 -0.032 0.000 1.200 15 I CA 0.048 61.333 61.300 -0.024 0.000 1.036 15 I CB 1.880 39.861 38.000 -0.032 0.000 1.258 15 I HN 0.878 nan 8.210 nan 0.000 0.421 16 G N 4.631 113.410 108.800 -0.034 0.000 2.283 16 G HA2 -0.141 3.828 3.960 0.014 0.000 0.280 16 G HA3 -0.141 3.828 3.960 0.014 0.000 0.280 16 G C 1.024 175.908 174.900 -0.026 0.000 1.029 16 G CA 0.495 45.573 45.100 -0.037 0.000 0.840 16 G HN 2.104 nan 8.290 nan 0.000 0.505 17 G N -2.025 106.764 108.800 -0.018 0.000 2.166 17 G HA2 -0.261 3.708 3.960 0.014 0.000 0.260 17 G HA3 -0.261 3.708 3.960 0.014 0.000 0.260 17 G C 0.215 175.107 174.900 -0.013 0.000 0.986 17 G CA 1.316 46.408 45.100 -0.013 0.000 0.683 17 G HN 1.194 nan 8.290 nan 0.000 0.527 18 Q N -0.869 118.921 119.800 -0.017 0.000 2.345 18 Q HA 0.706 5.055 4.340 0.014 0.000 0.268 18 Q C 0.039 176.031 176.000 -0.013 0.000 1.054 18 Q CA -0.890 54.904 55.803 -0.016 0.000 0.835 18 Q CB 1.965 30.690 28.738 -0.021 0.000 1.339 18 Q HN 0.288 nan 8.270 nan 0.000 0.447 19 L N 2.128 123.346 121.223 -0.010 0.000 2.292 19 L HA 0.511 4.860 4.340 0.014 0.000 0.284 19 L C -0.251 176.614 176.870 -0.009 0.000 1.065 19 L CA -0.208 54.628 54.840 -0.006 0.000 0.806 19 L CB 0.713 42.770 42.059 -0.003 0.000 1.175 19 L HN 0.441 nan 8.230 nan 0.000 0.431 20 K N 2.322 122.718 120.400 -0.008 0.000 2.512 20 K HA 0.467 4.796 4.320 0.014 0.000 0.263 20 K C -1.244 175.353 176.600 -0.006 0.000 0.966 20 K CA -0.914 55.367 56.287 -0.010 0.000 0.851 20 K CB 2.643 35.134 32.500 -0.015 0.000 1.395 20 K HN 0.450 nan 8.250 nan 0.000 0.440 21 E N 0.812 121.008 120.200 -0.006 0.000 2.191 21 E HA 0.553 4.911 4.350 0.014 0.000 0.278 21 E C -1.117 175.480 176.600 -0.006 0.000 0.972 21 E CA -0.656 55.742 56.400 -0.004 0.000 0.804 21 E CB 1.896 31.595 29.700 -0.003 0.000 1.110 21 E HN 0.581 nan 8.360 nan 0.000 0.394 22 A N 2.678 125.494 122.820 -0.005 0.000 2.527 22 A HA 0.571 4.900 4.320 0.014 0.000 0.293 22 A C -1.588 175.991 177.584 -0.008 0.000 1.117 22 A CA -0.715 51.317 52.037 -0.008 0.000 0.723 22 A CB 1.261 20.256 19.000 -0.008 0.000 1.313 22 A HN 0.460 nan 8.150 nan 0.000 0.411 23 L N 1.054 122.271 121.223 -0.011 0.000 2.282 23 L HA 0.541 4.890 4.340 0.014 0.000 0.288 23 L C -0.770 176.091 176.870 -0.016 0.000 1.033 23 L CA -0.299 54.533 54.840 -0.013 0.000 0.807 23 L CB 0.868 42.918 42.059 -0.015 0.000 1.209 23 L HN 0.583 nan 8.230 nan 0.000 0.423 24 L N 5.012 126.224 121.223 -0.018 0.000 2.407 24 L HA 0.259 4.608 4.340 0.014 0.000 0.282 24 L C -0.467 176.389 176.870 -0.023 0.000 1.110 24 L CA -0.034 54.793 54.840 -0.021 0.000 0.863 24 L CB 0.245 42.289 42.059 -0.025 0.000 1.207 24 L HN 0.587 nan 8.230 nan 0.000 0.454 25 D N 2.037 122.424 120.400 -0.022 0.000 2.461 25 D HA 0.105 4.754 4.640 0.014 0.000 0.240 25 D C 1.224 177.511 176.300 -0.022 0.000 1.094 25 D CA -0.379 53.606 54.000 -0.024 0.000 0.868 25 D CB 1.491 42.277 40.800 -0.024 0.000 1.062 25 D HN 0.563 nan 8.370 nan 0.000 0.530 26 T N -0.185 114.356 114.554 -0.022 0.000 3.007 26 T HA 0.005 4.363 4.350 0.014 0.000 0.270 26 T C 1.707 176.396 174.700 -0.018 0.000 1.107 26 T CA 0.705 62.795 62.100 -0.017 0.000 1.118 26 T CB 0.061 68.922 68.868 -0.013 0.000 0.889 26 T HN 0.304 nan 8.240 nan 0.000 0.506 27 G N 0.694 109.479 108.800 -0.024 0.000 2.880 27 G HA2 0.477 4.445 3.960 0.014 0.000 0.209 27 G HA3 0.477 4.445 3.960 0.014 0.000 0.209 27 G C 0.486 175.369 174.900 -0.028 0.000 1.157 27 G CA 0.041 45.124 45.100 -0.027 0.000 0.779 27 G HN 0.813 nan 8.290 nan 0.000 0.539 28 A N 0.517 123.323 122.820 -0.024 0.000 2.260 28 A HA 0.519 4.848 4.320 0.014 0.000 0.308 28 A C 0.710 178.285 177.584 -0.014 0.000 1.254 28 A CA -0.481 51.542 52.037 -0.023 0.000 0.874 28 A CB 0.784 19.771 19.000 -0.021 0.000 1.153 28 A HN 0.063 nan 8.150 nan 0.000 0.527 29 D N 1.026 121.419 120.400 -0.012 0.000 2.149 29 D HA -0.044 4.605 4.640 0.014 0.000 0.201 29 D C 0.059 176.361 176.300 0.003 0.000 0.972 29 D CA 1.440 55.438 54.000 -0.003 0.000 0.835 29 D CB 0.286 41.086 40.800 0.001 0.000 0.966 29 D HN 0.631 nan 8.370 nan 0.000 0.476 30 D N -0.476 119.926 120.400 0.004 0.000 2.525 30 D HA 0.282 4.931 4.640 0.014 0.000 0.249 30 D C -0.334 175.971 176.300 0.009 0.000 1.072 30 D CA -0.337 53.670 54.000 0.012 0.000 1.067 30 D CB 1.404 42.217 40.800 0.021 0.000 1.282 30 D HN -0.273 nan 8.370 nan 0.000 0.587 31 T N 0.520 115.084 114.554 0.017 0.000 2.771 31 T HA 0.493 4.852 4.350 0.014 0.000 0.281 31 T C -0.319 174.393 174.700 0.018 0.000 0.982 31 T CA -0.502 61.606 62.100 0.013 0.000 0.978 31 T CB 1.016 69.894 68.868 0.016 0.000 0.930 31 T HN 0.043 nan 8.240 nan 0.000 0.447 32 V N 5.202 125.121 119.914 0.008 0.000 2.638 32 V HA 0.544 4.672 4.120 0.014 0.000 0.306 32 V C -0.466 175.627 176.094 -0.002 0.000 1.052 32 V CA -0.878 61.427 62.300 0.009 0.000 0.885 32 V CB 1.756 33.581 31.823 0.004 0.000 0.999 32 V HN 0.728 nan 8.190 nan 0.000 0.424 33 L N 2.572 123.792 121.223 -0.005 0.000 2.322 33 L HA 0.610 4.959 4.340 0.014 0.000 0.269 33 L C 0.346 177.202 176.870 -0.024 0.000 1.012 33 L CA -0.846 53.983 54.840 -0.018 0.000 0.815 33 L CB 2.012 44.054 42.059 -0.027 0.000 1.295 33 L HN 0.589 nan 8.230 nan 0.000 0.438 34 E N 0.492 120.675 120.200 -0.027 0.000 2.422 34 E HA -0.017 4.342 4.350 0.014 0.000 0.260 34 E C -0.429 176.147 176.600 -0.041 0.000 1.108 34 E CA -0.266 56.116 56.400 -0.030 0.000 0.943 34 E CB 0.461 30.145 29.700 -0.026 0.000 0.961 34 E HN 0.324 nan 8.360 nan 0.000 0.443 35 E N 2.345 122.520 120.200 -0.043 0.000 2.900 35 E HA -0.095 4.263 4.350 0.014 0.000 0.259 35 E C -0.645 175.920 176.600 -0.059 0.000 0.918 35 E CA 1.049 57.417 56.400 -0.054 0.000 0.960 35 E CB -0.010 29.662 29.700 -0.047 0.000 0.908 35 E HN 0.448 nan 8.360 nan 0.000 0.511 36 M N 1.139 120.691 119.600 -0.079 0.000 3.012 36 M HA 0.376 4.864 4.480 0.014 0.000 0.272 36 M C -1.098 175.129 176.300 -0.122 0.000 1.187 36 M CA -0.939 54.307 55.300 -0.089 0.000 0.813 36 M CB 1.542 34.086 32.600 -0.093 0.000 1.626 36 M HN 0.181 nan 8.290 nan 0.000 0.507 37 S N 1.045 116.675 115.700 -0.116 0.000 2.442 37 S HA 0.802 5.281 4.470 0.014 0.000 0.297 37 S C -1.097 173.379 174.600 -0.207 0.000 1.131 37 S CA -0.642 57.480 58.200 -0.129 0.000 1.092 37 S CB 0.339 63.500 63.200 -0.065 0.000 0.998 37 S HN 0.589 nan 8.310 nan 0.000 0.478 38 L N 5.625 126.639 121.223 -0.348 0.000 2.354 38 L HA 0.649 4.998 4.340 0.014 0.000 0.264 38 L C -1.958 174.784 176.870 -0.214 0.000 1.008 38 L CA -2.187 52.381 54.840 -0.454 0.000 0.819 38 L CB 2.297 43.719 42.059 -1.062 0.000 1.339 38 L HN 0.538 nan 8.230 nan 0.000 0.420 39 P HA 0.423 nan 4.420 nan 0.000 0.276 39 P C -0.070 177.354 177.300 0.206 0.000 1.244 39 P CA 0.184 63.324 63.100 0.066 0.000 0.801 39 P CB 1.438 33.160 31.700 0.037 0.000 1.006 40 G N 1.001 109.921 108.800 0.200 0.000 2.698 40 G HA2 -0.150 3.819 3.960 0.014 0.000 0.225 40 G HA3 -0.150 3.819 3.960 0.014 0.000 0.225 40 G C -0.774 174.282 174.900 0.259 0.000 1.345 40 G CA -0.759 44.467 45.100 0.209 0.000 0.871 40 G HN 0.741 nan 8.290 nan 0.000 0.540 41 R N -0.242 120.345 120.500 0.145 0.000 2.532 41 R HA 0.608 4.957 4.340 0.014 0.000 0.272 41 R C 0.364 176.653 176.300 -0.017 0.000 1.032 41 R CA -0.123 56.003 56.100 0.043 0.000 1.089 41 R CB 0.981 31.242 30.300 -0.064 0.000 1.098 41 R HN 0.724 nan 8.270 nan 0.000 0.526 42 W N 0.701 121.828 121.300 -0.289 0.000 2.820 42 W HA 0.581 5.245 4.660 0.006 0.000 0.350 42 W C -1.192 175.168 176.519 -0.265 0.000 1.116 42 W CA -1.055 55.983 57.345 -0.513 0.000 1.146 42 W CB 0.623 29.524 29.460 -0.932 0.000 1.433 42 W HN 0.301 nan 8.180 nan 0.000 0.561 43 K N 2.022 122.423 120.400 0.001 0.000 2.267 43 K HA 0.479 4.807 4.320 0.014 0.000 0.246 43 K C -2.435 174.281 176.600 0.193 0.000 0.954 43 K CA -1.731 54.523 56.287 -0.055 0.000 0.824 43 K CB 2.579 35.057 32.500 -0.036 0.000 1.167 43 K HN 0.096 nan 8.250 nan 0.000 0.431 44 P HA 0.220 nan 4.420 nan 0.000 0.282 44 P C -1.417 175.967 177.300 0.140 0.000 1.249 44 P CA -0.373 62.872 63.100 0.241 0.000 0.806 44 P CB 1.238 33.030 31.700 0.153 0.000 0.984 45 K N 2.052 122.536 120.400 0.141 0.000 2.546 45 K HA 0.536 4.864 4.320 0.014 0.000 0.264 45 K C -1.164 175.500 176.600 0.106 0.000 0.937 45 K CA -0.718 55.630 56.287 0.102 0.000 0.833 45 K CB 1.581 34.135 32.500 0.090 0.000 1.378 45 K HN 0.320 nan 8.250 nan 0.000 0.432 46 M N 5.244 124.914 119.600 0.117 0.000 2.243 46 M HA 0.434 4.923 4.480 0.014 0.000 0.324 46 M C -0.516 175.915 176.300 0.219 0.000 1.031 46 M CA -0.705 54.697 55.300 0.171 0.000 0.949 46 M CB 0.954 33.647 32.600 0.154 0.000 1.615 46 M HN 0.585 nan 8.290 nan 0.000 0.430 47 I N -0.146 120.543 120.570 0.198 0.000 2.509 47 I HA 0.904 5.083 4.170 0.014 0.000 0.293 47 I C 0.077 176.143 176.117 -0.085 0.000 1.020 47 I CA -0.847 60.504 61.300 0.086 0.000 1.088 47 I CB 2.131 40.144 38.000 0.021 0.000 1.267 47 I HN 0.654 nan 8.210 nan 0.000 0.430 48 G N 3.261 111.807 108.800 -0.423 0.000 2.372 48 G HA2 0.683 4.651 3.960 0.014 0.000 0.323 48 G HA3 0.683 4.651 3.960 0.014 0.000 0.323 48 G C -0.344 174.231 174.900 -0.542 0.000 1.152 48 G CA -0.559 43.867 45.100 -1.124 0.000 0.906 48 G HN 1.024 nan 8.290 nan 0.000 0.460 49 G N 0.469 109.015 108.800 -0.424 0.000 3.175 49 G HA2 0.419 4.388 3.960 0.014 0.000 0.255 49 G HA3 0.419 4.388 3.960 0.014 0.000 0.255 49 G C 0.938 175.723 174.900 -0.193 0.000 1.352 49 G CA -0.678 44.284 45.100 -0.229 0.000 1.037 49 G HN 0.607 nan 8.290 nan 0.000 0.556 50 I N -0.100 120.400 120.570 -0.117 0.000 2.361 50 I HA -0.042 4.136 4.170 0.014 0.000 0.251 50 I C 2.149 178.227 176.117 -0.065 0.000 1.133 50 I CA 1.717 62.968 61.300 -0.082 0.000 1.413 50 I CB 0.089 38.055 38.000 -0.056 0.000 1.073 50 I HN 0.485 nan 8.210 nan 0.000 0.424 51 G N -0.302 108.461 108.800 -0.063 0.000 3.126 51 G HA2 0.483 4.452 3.960 0.014 0.000 0.224 51 G HA3 0.483 4.452 3.960 0.014 0.000 0.224 51 G C 0.497 175.390 174.900 -0.012 0.000 1.142 51 G CA 0.477 45.559 45.100 -0.030 0.000 0.759 51 G HN 0.663 nan 8.290 nan 0.000 0.550 52 G N -0.736 108.029 108.800 -0.059 0.000 2.278 52 G HA2 0.229 4.197 3.960 0.014 0.000 0.265 52 G HA3 0.229 4.197 3.960 0.014 0.000 0.265 52 G C -1.315 173.523 174.900 -0.103 0.000 1.329 52 G CA -1.043 44.074 45.100 0.028 0.000 1.017 52 G HN 0.160 nan 8.290 nan 0.000 0.472 53 F N 0.751 120.703 119.950 0.003 0.000 2.523 53 F HA 0.852 5.386 4.527 0.012 0.000 0.329 53 F C 0.887 176.690 175.800 0.005 0.000 1.061 53 F CA -0.711 57.291 58.000 0.005 0.000 0.967 53 F CB 1.912 40.917 39.000 0.007 0.000 1.218 53 F HN 0.646 nan 8.300 nan 0.000 0.480 54 I N -1.239 119.441 120.570 0.184 0.000 2.865 54 I HA 0.593 4.772 4.170 0.014 0.000 0.302 54 I C -1.419 174.762 176.117 0.107 0.000 1.140 54 I CA -1.149 60.215 61.300 0.107 0.000 1.021 54 I CB 2.484 40.513 38.000 0.047 0.000 1.233 54 I HN 0.406 nan 8.210 nan 0.000 0.427 55 K N 4.075 124.520 120.400 0.075 0.000 2.172 55 K HA 0.662 4.991 4.320 0.014 0.000 0.276 55 K C -0.575 176.044 176.600 0.032 0.000 1.013 55 K CA -0.697 55.631 56.287 0.068 0.000 0.913 55 K CB 2.147 34.686 32.500 0.064 0.000 1.055 55 K HN 0.599 nan 8.250 nan 0.000 0.461 56 V N -0.455 119.480 119.914 0.035 0.000 3.141 56 V HA 0.571 4.700 4.120 0.014 0.000 0.312 56 V C -0.745 175.331 176.094 -0.030 0.000 1.157 56 V CA -1.390 60.904 62.300 -0.011 0.000 1.041 56 V CB 1.899 33.733 31.823 0.017 0.000 1.071 56 V HN 0.678 nan 8.190 nan 0.000 0.441 57 R N 1.439 121.858 120.500 -0.135 0.000 2.346 57 R HA 0.501 4.849 4.340 0.014 0.000 0.311 57 R C -0.718 175.572 176.300 -0.016 0.000 0.983 57 R CA -0.454 55.513 56.100 -0.222 0.000 0.880 57 R CB 1.840 31.660 30.300 -0.800 0.000 1.100 57 R HN 0.893 nan 8.270 nan 0.000 0.453 58 Q N 3.281 123.113 119.800 0.052 0.000 2.314 58 Q HA 0.232 4.581 4.340 0.014 0.000 0.259 58 Q C -1.480 174.476 176.000 -0.072 0.000 0.951 58 Q CA -0.480 55.353 55.803 0.050 0.000 0.909 58 Q CB 0.805 29.587 28.738 0.074 0.000 1.236 58 Q HN 0.507 nan 8.270 nan 0.000 0.444 59 Y N 2.129 122.497 120.300 0.113 0.000 2.377 59 Y HA 0.353 4.909 4.550 0.011 0.000 0.339 59 Y C -0.185 175.757 175.900 0.071 0.000 1.011 59 Y CA -0.738 57.425 58.100 0.105 0.000 1.093 59 Y CB 1.622 40.129 38.460 0.077 0.000 1.201 59 Y HN 0.578 nan 8.280 nan 0.000 0.455 60 D N 1.644 122.158 120.400 0.190 0.000 2.272 60 D HA 0.168 4.816 4.640 0.014 0.000 0.247 60 D C -0.444 175.922 176.300 0.109 0.000 0.990 60 D CA -0.567 53.506 54.000 0.121 0.000 0.931 60 D CB 1.619 42.465 40.800 0.076 0.000 1.195 60 D HN 0.608 nan 8.370 nan 0.000 0.477 61 Q N 0.281 120.127 119.800 0.078 0.000 2.452 61 Q HA -0.172 4.177 4.340 0.014 0.000 0.318 61 Q C -0.988 175.048 176.000 0.061 0.000 1.386 61 Q CA 0.273 56.112 55.803 0.060 0.000 0.872 61 Q CB -0.618 28.151 28.738 0.052 0.000 1.151 61 Q HN 0.326 nan 8.270 nan 0.000 0.417 62 I N 1.667 122.274 120.570 0.062 0.000 2.353 62 I HA 0.207 4.386 4.170 0.014 0.000 0.293 62 I C 0.348 176.481 176.117 0.027 0.000 0.992 62 I CA -0.748 60.578 61.300 0.043 0.000 1.268 62 I CB 1.117 39.141 38.000 0.041 0.000 1.387 62 I HN 0.275 nan 8.210 nan 0.000 0.478 63 L N 8.400 129.633 121.223 0.016 0.000 2.360 63 L HA 0.476 4.825 4.340 0.014 0.000 0.276 63 L C -0.486 176.388 176.870 0.007 0.000 1.121 63 L CA 0.440 55.288 54.840 0.013 0.000 0.845 63 L CB 0.428 42.493 42.059 0.009 0.000 1.143 63 L HN 0.547 nan 8.230 nan 0.000 0.452 64 I N 4.257 124.835 120.570 0.013 0.000 2.610 64 I HA 0.355 4.534 4.170 0.014 0.000 0.289 64 I C -1.245 174.885 176.117 0.021 0.000 1.163 64 I CA -0.480 60.827 61.300 0.011 0.000 1.044 64 I CB 1.705 39.711 38.000 0.009 0.000 1.251 64 I HN 0.753 nan 8.210 nan 0.000 0.424 65 E N 7.839 128.051 120.200 0.021 0.000 2.156 65 E HA 0.531 4.889 4.350 0.014 0.000 0.279 65 E C -1.431 175.193 176.600 0.041 0.000 0.965 65 E CA -0.649 55.772 56.400 0.035 0.000 0.789 65 E CB 1.355 31.071 29.700 0.026 0.000 1.098 65 E HN 0.557 nan 8.360 nan 0.000 0.397 66 I N 4.503 125.111 120.570 0.065 0.000 2.411 66 I HA 0.177 4.356 4.170 0.014 0.000 0.284 66 I C -0.156 176.014 176.117 0.089 0.000 1.012 66 I CA -0.851 60.479 61.300 0.050 0.000 1.119 66 I CB 1.360 39.373 38.000 0.021 0.000 1.261 66 I HN 0.742 nan 8.210 nan 0.000 0.448 67 C N 5.375 124.719 119.300 0.073 0.000 4.268 67 C HA -0.171 4.298 4.460 0.014 0.000 0.299 67 C C 1.661 176.769 174.990 0.196 0.000 1.429 67 C CA 0.831 59.912 59.018 0.105 0.000 2.018 67 C CB -2.433 25.351 27.740 0.073 0.000 1.277 67 C HN 1.309 nan 8.230 nan 0.000 0.767 68 G N -1.438 107.437 108.800 0.126 0.000 2.225 68 G HA2 -0.252 3.716 3.960 0.014 0.000 0.254 68 G HA3 -0.252 3.716 3.960 0.014 0.000 0.254 68 G C -0.266 174.647 174.900 0.022 0.000 0.988 68 G CA 0.630 45.768 45.100 0.065 0.000 0.625 68 G HN 0.840 nan 8.290 nan 0.000 0.527 69 H N 1.407 120.479 119.070 0.002 0.000 2.668 69 H HA 0.551 5.115 4.556 0.014 0.000 0.303 69 H C 0.531 175.861 175.328 0.003 0.000 1.074 69 H CA -0.024 56.026 56.048 0.003 0.000 1.406 69 H CB 0.843 30.607 29.762 0.003 0.000 1.442 69 H HN 0.226 nan 8.280 nan 0.000 0.482 70 K N 2.288 122.731 120.400 0.070 0.000 2.276 70 K HA 0.625 4.954 4.320 0.014 0.000 0.283 70 K C -0.412 176.221 176.600 0.056 0.000 1.044 70 K CA -0.481 55.835 56.287 0.048 0.000 0.944 70 K CB 1.172 33.682 32.500 0.017 0.000 1.012 70 K HN 0.658 nan 8.250 nan 0.000 0.472 71 A N 3.683 126.531 122.820 0.046 0.000 2.454 71 A HA 0.740 5.068 4.320 0.014 0.000 0.302 71 A C -0.932 176.670 177.584 0.030 0.000 1.079 71 A CA -0.835 51.226 52.037 0.040 0.000 0.731 71 A CB 1.009 20.032 19.000 0.039 0.000 1.299 71 A HN 0.695 nan 8.150 nan 0.000 0.413 72 I N 1.411 121.999 120.570 0.029 0.000 2.497 72 I HA 0.616 4.795 4.170 0.014 0.000 0.284 72 I C 0.393 176.529 176.117 0.032 0.000 1.060 72 I CA -0.143 61.174 61.300 0.029 0.000 1.071 72 I CB 1.947 39.963 38.000 0.027 0.000 1.216 72 I HN 0.930 nan 8.210 nan 0.000 0.442 73 G N 3.252 112.074 108.800 0.037 0.000 2.650 73 G HA2 0.395 4.364 3.960 0.014 0.000 0.310 73 G HA3 0.395 4.364 3.960 0.014 0.000 0.310 73 G C -1.217 173.716 174.900 0.055 0.000 1.270 73 G CA -0.402 44.723 45.100 0.041 0.000 0.810 73 G HN 0.261 nan 8.290 nan 0.000 0.493 74 T N 0.441 115.029 114.554 0.057 0.000 2.851 74 T HA 0.505 4.864 4.350 0.014 0.000 0.298 74 T C -0.277 174.469 174.700 0.077 0.000 0.977 74 T CA 0.098 62.243 62.100 0.076 0.000 1.126 74 T CB 1.169 70.076 68.868 0.065 0.000 0.916 74 T HN 0.469 nan 8.240 nan 0.000 0.529 75 V N 5.202 125.183 119.914 0.111 0.000 2.588 75 V HA 0.460 4.589 4.120 0.014 0.000 0.304 75 V C -0.207 175.977 176.094 0.151 0.000 1.042 75 V CA -0.904 61.455 62.300 0.098 0.000 0.877 75 V CB 1.746 33.608 31.823 0.065 0.000 0.996 75 V HN 0.716 nan 8.190 nan 0.000 0.425 76 L N 4.631 125.916 121.223 0.103 0.000 2.334 76 L HA 0.761 5.109 4.340 0.014 0.000 0.275 76 L C -0.719 176.201 176.870 0.083 0.000 1.036 76 L CA -0.860 54.046 54.840 0.109 0.000 0.807 76 L CB 1.907 44.005 42.059 0.065 0.000 1.231 76 L HN 0.328 nan 8.230 nan 0.000 0.438 77 V N 1.157 121.123 119.914 0.086 0.000 2.638 77 V HA 0.934 5.062 4.120 0.014 0.000 0.306 77 V C 0.198 176.276 176.094 -0.027 0.000 1.052 77 V CA -0.266 62.048 62.300 0.024 0.000 0.885 77 V CB 1.489 33.331 31.823 0.032 0.000 0.999 77 V HN 1.010 nan 8.190 nan 0.000 0.424 78 G N 4.498 113.278 108.800 -0.034 0.000 2.428 78 G HA2 0.471 4.439 3.960 0.014 0.000 0.304 78 G HA3 0.471 4.439 3.960 0.014 0.000 0.304 78 G C -3.053 171.829 174.900 -0.031 0.000 1.303 78 G CA -0.498 44.576 45.100 -0.043 0.000 0.825 78 G HN 0.403 nan 8.290 nan 0.000 0.484 79 P HA 0.151 nan 4.420 nan 0.000 0.238 79 P C 0.330 177.623 177.300 -0.013 0.000 1.714 79 P CA 0.401 63.491 63.100 -0.017 0.000 0.908 79 P CB -0.346 31.348 31.700 -0.011 0.000 1.893 80 T N 1.145 115.690 114.554 -0.016 0.000 2.910 80 T HA 0.255 4.613 4.350 0.014 0.000 0.293 80 T C -1.383 173.307 174.700 -0.016 0.000 1.015 80 T CA -1.678 60.413 62.100 -0.016 0.000 1.094 80 T CB 0.655 69.514 68.868 -0.016 0.000 0.968 80 T HN -0.030 nan 8.240 nan 0.000 0.521 81 P HA 0.074 nan 4.420 nan 0.000 0.220 81 P C -0.201 177.091 177.300 -0.014 0.000 1.148 81 P CA 0.564 63.656 63.100 -0.015 0.000 0.803 81 P CB 0.044 31.735 31.700 -0.015 0.000 0.782 82 V N -5.702 114.203 119.914 -0.016 0.000 3.216 82 V HA 0.485 4.613 4.120 0.014 0.000 0.302 82 V C -1.067 175.018 176.094 -0.015 0.000 1.286 82 V CA -1.410 60.881 62.300 -0.015 0.000 1.048 82 V CB 1.787 33.601 31.823 -0.014 0.000 1.081 82 V HN -0.287 nan 8.190 nan 0.000 0.442 83 N N 1.766 120.458 118.700 -0.014 0.000 2.475 83 N HA 0.541 5.290 4.740 0.014 0.000 0.267 83 N C -0.794 174.708 175.510 -0.013 0.000 1.169 83 N CA 0.220 53.262 53.050 -0.014 0.000 0.947 83 N CB 1.067 39.545 38.487 -0.014 0.000 1.061 83 N HN 0.718 nan 8.380 nan 0.000 0.466 84 I N 3.137 123.700 120.570 -0.012 0.000 2.436 84 I HA 0.295 4.473 4.170 0.014 0.000 0.289 84 I C -0.252 175.860 176.117 -0.009 0.000 1.010 84 I CA -0.736 60.557 61.300 -0.012 0.000 1.098 84 I CB 1.712 39.703 38.000 -0.015 0.000 1.266 84 I HN 0.153 nan 8.210 nan 0.000 0.434 85 I N 5.549 126.113 120.570 -0.010 0.000 2.297 85 I HA 0.353 4.532 4.170 0.014 0.000 0.291 85 I C 0.865 176.976 176.117 -0.009 0.000 1.033 85 I CA 0.066 61.361 61.300 -0.008 0.000 1.253 85 I CB 0.602 38.596 38.000 -0.010 0.000 1.396 85 I HN 0.625 nan 8.210 nan 0.000 0.476 86 G N 5.773 114.570 108.800 -0.005 0.000 2.537 86 G HA2 0.353 4.322 3.960 0.014 0.000 0.297 86 G HA3 0.353 4.322 3.960 0.014 0.000 0.297 86 G C 0.915 175.812 174.900 -0.005 0.000 1.310 86 G CA -0.510 44.587 45.100 -0.006 0.000 1.027 86 G HN 0.567 nan 8.290 nan 0.000 0.505 87 R N 0.153 120.650 120.500 -0.004 0.000 2.127 87 R HA -0.142 4.207 4.340 0.014 0.000 0.238 87 R C 2.410 178.711 176.300 0.002 0.000 1.134 87 R CA 1.467 57.565 56.100 -0.003 0.000 0.975 87 R CB -0.192 30.106 30.300 -0.002 0.000 0.865 87 R HN 0.710 nan 8.270 nan 0.000 0.447 88 N N 1.226 119.929 118.700 0.006 0.000 2.149 88 N HA -0.196 4.553 4.740 0.014 0.000 0.188 88 N C 1.577 177.094 175.510 0.011 0.000 1.019 88 N CA 1.489 54.546 53.050 0.011 0.000 0.857 88 N CB -0.286 38.212 38.487 0.018 0.000 0.997 88 N HN 0.297 nan 8.380 nan 0.000 0.426 89 L N -0.131 121.097 121.223 0.008 0.000 2.408 89 L HA 0.205 4.554 4.340 0.014 0.000 0.215 89 L C 2.471 179.340 176.870 -0.002 0.000 1.081 89 L CA 0.024 54.868 54.840 0.008 0.000 0.840 89 L CB -0.159 41.906 42.059 0.009 0.000 1.002 89 L HN 0.007 nan 8.230 nan 0.000 0.468 90 L N 0.188 121.405 121.223 -0.009 0.000 2.079 90 L HA -0.196 4.152 4.340 0.014 0.000 0.210 90 L C 2.793 179.652 176.870 -0.018 0.000 1.081 90 L CA 1.979 56.807 54.840 -0.021 0.000 0.752 90 L CB -0.955 41.092 42.059 -0.020 0.000 0.896 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.697 110.853 114.554 -0.007 0.000 2.867 91 T HA -0.208 4.151 4.350 0.014 0.000 0.268 91 T C 1.771 176.472 174.700 0.002 0.000 1.057 91 T CA 0.842 62.940 62.100 -0.003 0.000 1.136 91 T CB -0.237 68.632 68.868 0.002 0.000 0.874 91 T HN 0.357 nan 8.240 nan 0.000 0.466 92 Q N 0.898 120.703 119.800 0.007 0.000 2.167 92 Q HA 0.052 4.401 4.340 0.014 0.000 0.202 92 Q C 2.295 178.310 176.000 0.026 0.000 0.970 92 Q CA 1.381 57.196 55.803 0.019 0.000 0.855 92 Q CB -0.399 28.353 28.738 0.024 0.000 0.911 92 Q HN 0.847 nan 8.270 nan 0.000 0.438 93 I N -4.098 116.475 120.570 0.005 0.000 3.812 93 I HA 0.337 4.516 4.170 0.014 0.000 0.320 93 I C 0.823 176.917 176.117 -0.039 0.000 1.276 93 I CA 0.482 61.774 61.300 -0.013 0.000 1.164 93 I CB -0.106 37.826 38.000 -0.113 0.000 1.009 93 I HN 0.122 nan 8.210 nan 0.000 0.431 94 G N 1.570 110.360 108.800 -0.016 0.000 2.198 94 G HA2 -0.310 3.658 3.960 0.014 0.000 0.257 94 G HA3 -0.310 3.658 3.960 0.014 0.000 0.257 94 G C 0.215 175.094 174.900 -0.036 0.000 1.042 94 G CA 0.124 45.215 45.100 -0.015 0.000 0.791 94 G HN 0.611 nan 8.290 nan 0.000 0.502 95 C N 1.843 121.114 119.300 -0.048 0.000 2.585 95 C HA 0.803 5.271 4.460 0.014 0.000 0.406 95 C C 1.170 176.143 174.990 -0.029 0.000 1.312 95 C CA 0.785 59.773 59.018 -0.049 0.000 1.924 95 C CB -0.336 27.370 27.740 -0.056 0.000 2.578 95 C HN 1.121 nan 8.230 nan 0.000 0.580 96 T N 4.597 119.136 114.554 -0.025 0.000 2.883 96 T HA 0.595 4.954 4.350 0.014 0.000 0.296 96 T C -0.886 173.810 174.700 -0.007 0.000 1.117 96 T CA -0.814 61.276 62.100 -0.017 0.000 1.006 96 T CB 0.997 69.851 68.868 -0.023 0.000 1.191 96 T HN 0.615 nan 8.240 nan 0.000 0.508 97 L N 2.125 123.351 121.223 0.006 0.000 2.307 97 L HA 0.568 4.916 4.340 0.014 0.000 0.282 97 L C -0.038 176.848 176.870 0.026 0.000 1.051 97 L CA -0.851 54.014 54.840 0.041 0.000 0.804 97 L CB 1.041 43.150 42.059 0.083 0.000 1.197 97 L HN 0.692 nan 8.230 nan 0.000 0.431 98 N N 3.733 122.468 118.700 0.057 0.000 2.235 98 N HA 0.693 5.442 4.740 0.014 0.000 0.293 98 N C -1.187 174.398 175.510 0.126 0.000 1.083 98 N CA -0.306 52.736 53.050 -0.013 0.000 0.801 98 N CB 3.016 41.490 38.487 -0.021 0.000 1.559 98 N HN 0.436 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.941 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.536 4.527 0.014 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574