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 2qi1_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 0.870 120.682 119.800 0.020 0.000 2.307 2 Q HA 0.676 5.016 4.340 0.001 0.000 0.262 2 Q C -1.101 174.918 176.000 0.030 0.000 0.961 2 Q CA -0.621 55.195 55.803 0.023 0.000 0.882 2 Q CB 0.943 29.701 28.738 0.033 0.000 1.264 2 Q HN 0.394 nan 8.270 nan 0.000 0.446 3 I N 3.938 124.522 120.570 0.023 0.000 2.389 3 I HA 0.288 4.459 4.170 0.001 0.000 0.288 3 I C 0.329 176.464 176.117 0.029 0.000 0.999 3 I CA -0.772 60.544 61.300 0.028 0.000 1.129 3 I CB 1.873 39.879 38.000 0.009 0.000 1.288 3 I HN 0.711 nan 8.210 nan 0.000 0.444 4 T N 3.465 118.061 114.554 0.069 0.000 2.847 4 T HA 0.531 4.882 4.350 0.001 0.000 0.279 4 T C 0.426 175.126 174.700 0.000 0.000 0.984 4 T CA -0.586 61.553 62.100 0.066 0.000 0.988 4 T CB 1.418 70.464 68.868 0.297 0.000 1.040 4 T HN 0.501 nan 8.240 nan 0.000 0.528 5 L N -0.404 120.713 121.223 -0.177 0.000 3.122 5 L HA 0.279 4.620 4.340 0.001 0.000 0.274 5 L C 1.592 178.324 176.870 -0.230 0.000 1.222 5 L CA -0.577 54.137 54.840 -0.210 0.000 1.028 5 L CB 0.040 41.934 42.059 -0.275 0.000 1.386 5 L HN 0.710 nan 8.230 nan 0.000 0.578 6 W N 2.048 123.342 121.300 -0.010 0.000 2.465 6 W HA -0.050 4.611 4.660 0.002 0.000 0.268 6 W C 1.232 177.745 176.519 -0.010 0.000 1.242 6 W CA 0.771 58.110 57.345 -0.010 0.000 1.248 6 W CB -0.177 29.279 29.460 -0.007 0.000 1.118 6 W HN 0.116 nan 8.180 nan 0.000 0.587 7 K N 0.809 121.309 120.400 0.167 0.000 2.281 7 K HA 0.529 4.850 4.320 0.001 0.000 0.242 7 K C -0.020 176.603 176.600 0.038 0.000 0.971 7 K CA -0.945 55.397 56.287 0.090 0.000 0.834 7 K CB 0.594 33.146 32.500 0.087 0.000 1.181 7 K HN -0.048 nan 8.250 nan 0.000 0.435 8 R N 2.225 122.738 120.500 0.021 0.000 2.538 8 R HA 0.079 4.420 4.340 0.001 0.000 0.282 8 R C -1.803 174.500 176.300 0.004 0.000 1.009 8 R CA -1.106 54.995 56.100 0.002 0.000 1.063 8 R CB 0.397 30.697 30.300 0.000 0.000 0.945 8 R HN 0.512 nan 8.270 nan 0.000 0.414 9 P HA 0.018 nan 4.420 nan 0.000 0.231 9 P C -0.732 176.565 177.300 -0.005 0.000 1.756 9 P CA 0.229 63.326 63.100 -0.005 0.000 0.990 9 P CB 0.038 31.728 31.700 -0.017 0.000 1.973 10 L N 2.041 123.265 121.223 0.001 0.000 2.305 10 L HA 0.381 4.722 4.340 0.001 0.000 0.281 10 L C 0.856 177.728 176.870 0.003 0.000 1.085 10 L CA -0.615 54.225 54.840 0.000 0.000 0.813 10 L CB 1.341 43.401 42.059 0.002 0.000 1.157 10 L HN 0.081 nan 8.230 nan 0.000 0.436 11 V N -0.781 119.134 119.914 0.002 0.000 3.040 11 V HA 0.580 4.701 4.120 0.001 0.000 0.312 11 V C -0.061 176.036 176.094 0.005 0.000 1.115 11 V CA -0.718 61.586 62.300 0.006 0.000 0.998 11 V CB 1.815 33.642 31.823 0.006 0.000 1.042 11 V HN 0.615 nan 8.190 nan 0.000 0.433 12 T N 4.562 119.121 114.554 0.009 0.000 2.832 12 T HA 0.604 4.955 4.350 0.001 0.000 0.296 12 T C 0.061 174.767 174.700 0.010 0.000 0.968 12 T CA 0.194 62.298 62.100 0.007 0.000 1.107 12 T CB 0.200 69.073 68.868 0.009 0.000 0.916 12 T HN 0.902 nan 8.240 nan 0.000 0.517 13 I N 0.480 121.053 120.570 0.004 0.000 2.693 13 I HA 0.743 4.914 4.170 0.001 0.000 0.303 13 I C -0.299 175.818 176.117 -0.000 0.000 1.025 13 I CA -1.415 59.888 61.300 0.005 0.000 1.086 13 I CB 2.041 40.041 38.000 0.000 0.000 1.268 13 I HN 0.360 nan 8.210 nan 0.000 0.440 14 R N 5.007 125.507 120.500 0.001 0.000 2.393 14 R HA 0.715 5.056 4.340 0.001 0.000 0.315 14 R C -1.621 174.674 176.300 -0.010 0.000 0.952 14 R CA -0.651 55.446 56.100 -0.005 0.000 0.842 14 R CB 1.623 31.923 30.300 -0.001 0.000 1.163 14 R HN 0.880 nan 8.270 nan 0.000 0.450 15 I N 3.159 123.717 120.570 -0.019 0.000 2.548 15 I HA 0.325 4.496 4.170 0.001 0.000 0.287 15 I C 0.375 176.470 176.117 -0.036 0.000 1.103 15 I CA 0.023 61.306 61.300 -0.029 0.000 1.049 15 I CB 1.839 39.816 38.000 -0.040 0.000 1.232 15 I HN 0.888 nan 8.210 nan 0.000 0.429 16 G N 4.793 113.573 108.800 -0.034 0.000 2.341 16 G HA2 -0.180 3.780 3.960 0.001 0.000 0.292 16 G HA3 -0.180 3.780 3.960 0.001 0.000 0.292 16 G C 1.034 175.919 174.900 -0.025 0.000 1.021 16 G CA 0.509 45.589 45.100 -0.033 0.000 0.905 16 G HN 2.021 nan 8.290 nan 0.000 0.508 17 G N -2.281 106.508 108.800 -0.018 0.000 2.168 17 G HA2 -0.224 3.737 3.960 0.001 0.000 0.263 17 G HA3 -0.224 3.737 3.960 0.001 0.000 0.263 17 G C 0.288 175.179 174.900 -0.015 0.000 0.977 17 G CA 1.186 46.278 45.100 -0.014 0.000 0.659 17 G HN 1.215 nan 8.290 nan 0.000 0.533 18 Q N -0.319 119.469 119.800 -0.020 0.000 2.274 18 Q HA 0.688 5.029 4.340 0.001 0.000 0.260 18 Q C 0.329 176.319 176.000 -0.017 0.000 0.974 18 Q CA -0.572 55.219 55.803 -0.020 0.000 0.876 18 Q CB 1.850 30.572 28.738 -0.028 0.000 1.297 18 Q HN 0.399 nan 8.270 nan 0.000 0.446 19 L N 1.890 123.105 121.223 -0.014 0.000 2.289 19 L HA 0.514 4.854 4.340 0.001 0.000 0.285 19 L C 0.193 177.056 176.870 -0.013 0.000 1.049 19 L CA -0.330 54.503 54.840 -0.011 0.000 0.804 19 L CB 0.868 42.923 42.059 -0.007 0.000 1.195 19 L HN 0.348 nan 8.230 nan 0.000 0.428 20 K N 2.244 122.637 120.400 -0.012 0.000 2.482 20 K HA 0.466 4.787 4.320 0.001 0.000 0.257 20 K C -1.224 175.371 176.600 -0.009 0.000 0.969 20 K CA -1.027 55.252 56.287 -0.013 0.000 0.842 20 K CB 2.533 35.021 32.500 -0.020 0.000 1.359 20 K HN 0.352 nan 8.250 nan 0.000 0.441 21 E N 0.988 121.182 120.200 -0.009 0.000 2.197 21 E HA 0.518 4.869 4.350 0.001 0.000 0.281 21 E C -1.031 175.563 176.600 -0.009 0.000 0.995 21 E CA -0.506 55.890 56.400 -0.006 0.000 0.808 21 E CB 1.886 31.583 29.700 -0.005 0.000 1.093 21 E HN 0.651 nan 8.360 nan 0.000 0.394 22 A N 2.721 125.537 122.820 -0.007 0.000 2.498 22 A HA 0.557 4.878 4.320 0.001 0.000 0.298 22 A C -1.305 176.274 177.584 -0.010 0.000 1.075 22 A CA -0.737 51.294 52.037 -0.010 0.000 0.714 22 A CB 1.220 20.213 19.000 -0.010 0.000 1.299 22 A HN 0.432 nan 8.150 nan 0.000 0.407 23 L N 1.806 123.021 121.223 -0.012 0.000 2.276 23 L HA 0.496 4.836 4.340 0.001 0.000 0.286 23 L C -0.558 176.302 176.870 -0.016 0.000 1.061 23 L CA -0.249 54.582 54.840 -0.014 0.000 0.807 23 L CB 0.699 42.749 42.059 -0.017 0.000 1.177 23 L HN 0.590 nan 8.230 nan 0.000 0.429 24 L N 5.003 126.216 121.223 -0.018 0.000 2.485 24 L HA 0.212 4.553 4.340 0.001 0.000 0.279 24 L C -0.355 176.501 176.870 -0.024 0.000 1.124 24 L CA 0.054 54.881 54.840 -0.021 0.000 0.888 24 L CB 0.035 42.080 42.059 -0.024 0.000 1.217 24 L HN 0.577 nan 8.230 nan 0.000 0.464 25 D N 1.952 122.338 120.400 -0.023 0.000 2.464 25 D HA 0.101 4.742 4.640 0.001 0.000 0.243 25 D C 1.241 177.527 176.300 -0.024 0.000 1.104 25 D CA -0.398 53.587 54.000 -0.026 0.000 0.883 25 D CB 1.370 42.154 40.800 -0.025 0.000 1.050 25 D HN 0.568 nan 8.370 nan 0.000 0.524 26 T N -0.287 114.252 114.554 -0.025 0.000 3.007 26 T HA 0.001 4.352 4.350 0.001 0.000 0.270 26 T C 1.653 176.340 174.700 -0.021 0.000 1.107 26 T CA 0.668 62.756 62.100 -0.021 0.000 1.118 26 T CB 0.042 68.899 68.868 -0.019 0.000 0.889 26 T HN 0.293 nan 8.240 nan 0.000 0.506 27 G N 0.500 109.284 108.800 -0.028 0.000 3.088 27 G HA2 0.518 4.479 3.960 0.001 0.000 0.212 27 G HA3 0.518 4.479 3.960 0.001 0.000 0.212 27 G C 0.356 175.238 174.900 -0.029 0.000 1.173 27 G CA -0.016 45.067 45.100 -0.029 0.000 0.779 27 G HN 0.807 nan 8.290 nan 0.000 0.540 28 A N 0.362 123.167 122.820 -0.026 0.000 2.271 28 A HA 0.539 4.860 4.320 0.001 0.000 0.317 28 A C 0.636 178.209 177.584 -0.017 0.000 1.245 28 A CA -0.506 51.516 52.037 -0.025 0.000 0.857 28 A CB 0.931 19.917 19.000 -0.024 0.000 1.175 28 A HN 0.036 nan 8.150 nan 0.000 0.512 29 D N 0.960 121.350 120.400 -0.016 0.000 2.117 29 D HA -0.051 4.590 4.640 0.001 0.000 0.197 29 D C -0.024 176.275 176.300 -0.002 0.000 0.987 29 D CA 1.658 55.654 54.000 -0.007 0.000 0.829 29 D CB 0.263 41.060 40.800 -0.005 0.000 0.961 29 D HN 0.595 nan 8.370 nan 0.000 0.460 30 D N -0.975 119.423 120.400 -0.003 0.000 2.423 30 D HA 0.276 4.917 4.640 0.001 0.000 0.235 30 D C -0.486 175.815 176.300 0.002 0.000 1.011 30 D CA -0.360 53.643 54.000 0.005 0.000 0.963 30 D CB 1.669 42.475 40.800 0.010 0.000 1.349 30 D HN -0.280 nan 8.370 nan 0.000 0.508 31 T N 0.545 115.105 114.554 0.010 0.000 2.771 31 T HA 0.462 4.813 4.350 0.001 0.000 0.291 31 T C -0.184 174.522 174.700 0.010 0.000 0.954 31 T CA -0.437 61.668 62.100 0.007 0.000 1.045 31 T CB 0.713 69.588 68.868 0.011 0.000 0.917 31 T HN 0.020 nan 8.240 nan 0.000 0.484 32 V N 5.553 125.466 119.914 -0.001 0.000 2.483 32 V HA 0.493 4.613 4.120 0.001 0.000 0.297 32 V C -0.343 175.745 176.094 -0.011 0.000 1.027 32 V CA -0.878 61.421 62.300 -0.003 0.000 0.855 32 V CB 1.450 33.266 31.823 -0.011 0.000 0.995 32 V HN 0.730 nan 8.190 nan 0.000 0.424 33 L N 3.001 124.216 121.223 -0.012 0.000 2.334 33 L HA 0.598 4.939 4.340 0.001 0.000 0.273 33 L C 0.544 177.396 176.870 -0.029 0.000 1.013 33 L CA -0.734 54.091 54.840 -0.025 0.000 0.816 33 L CB 2.008 44.046 42.059 -0.036 0.000 1.278 33 L HN 0.602 nan 8.230 nan 0.000 0.431 34 E N 0.652 120.833 120.200 -0.032 0.000 2.425 34 E HA -0.037 4.313 4.350 0.001 0.000 0.258 34 E C -0.343 176.231 176.600 -0.044 0.000 1.151 34 E CA -0.295 56.084 56.400 -0.033 0.000 0.958 34 E CB 0.472 30.154 29.700 -0.029 0.000 0.968 34 E HN 0.378 nan 8.360 nan 0.000 0.451 35 E N 1.912 122.085 120.200 -0.044 0.000 2.765 35 E HA -0.085 4.266 4.350 0.001 0.000 0.256 35 E C -0.690 175.874 176.600 -0.061 0.000 0.935 35 E CA 0.990 57.358 56.400 -0.054 0.000 0.954 35 E CB -0.047 29.625 29.700 -0.046 0.000 0.908 35 E HN 0.442 nan 8.360 nan 0.000 0.500 36 M N 1.772 121.324 119.600 -0.081 0.000 2.833 36 M HA 0.428 4.908 4.480 0.001 0.000 0.270 36 M C -1.412 174.817 176.300 -0.119 0.000 1.209 36 M CA -0.884 54.361 55.300 -0.091 0.000 0.826 36 M CB 1.448 33.988 32.600 -0.100 0.000 1.657 36 M HN 0.180 nan 8.290 nan 0.000 0.492 37 N N 0.854 119.488 118.700 -0.109 0.000 2.426 37 N HA 0.739 5.480 4.740 0.001 0.000 0.275 37 N C -1.608 173.788 175.510 -0.189 0.000 1.019 37 N CA -0.498 52.484 53.050 -0.112 0.000 0.941 37 N CB 1.568 40.023 38.487 -0.053 0.000 1.123 37 N HN 0.424 nan 8.380 nan 0.000 0.486 38 L N 2.621 123.658 121.223 -0.309 0.000 2.370 38 L HA 0.636 4.977 4.340 0.001 0.000 0.266 38 L C -2.189 174.593 176.870 -0.146 0.000 1.002 38 L CA -1.941 52.658 54.840 -0.401 0.000 0.818 38 L CB 2.006 43.493 42.059 -0.954 0.000 1.325 38 L HN 0.358 nan 8.230 nan 0.000 0.418 39 P HA 0.535 nan 4.420 nan 0.000 0.276 39 P C -0.148 177.287 177.300 0.225 0.000 1.252 39 P CA 0.018 63.177 63.100 0.098 0.000 0.802 39 P CB 1.022 32.754 31.700 0.053 0.000 1.035 40 G N -1.625 107.312 108.800 0.229 0.000 2.710 40 G HA2 0.287 4.248 3.960 0.001 0.000 0.668 40 G HA3 0.287 4.248 3.960 0.001 0.000 0.668 40 G C -0.424 174.635 174.900 0.265 0.000 1.320 40 G CA -0.369 44.862 45.100 0.219 0.000 0.860 40 G HN 0.662 nan 8.290 nan 0.000 0.538 41 K N 0.093 120.570 120.400 0.128 0.000 2.326 41 K HA 0.599 4.920 4.320 0.001 0.000 0.275 41 K C 0.559 177.152 176.600 -0.011 0.000 1.018 41 K CA 0.863 57.146 56.287 -0.008 0.000 0.962 41 K CB 0.329 32.786 32.500 -0.071 0.000 0.953 41 K HN 1.792 nan 8.250 nan 0.000 0.475 42 W N -1.533 119.616 121.300 -0.251 0.000 2.902 42 W HA 0.778 5.439 4.660 0.001 0.000 0.346 42 W C -0.371 175.993 176.519 -0.258 0.000 1.139 42 W CA -0.755 56.308 57.345 -0.470 0.000 1.139 42 W CB 0.620 29.445 29.460 -1.059 0.000 1.439 42 W HN 0.785 nan 8.180 nan 0.000 0.558 43 K N 1.631 122.063 120.400 0.053 0.000 2.324 43 K HA 0.648 4.969 4.320 0.001 0.000 0.253 43 K C -3.058 173.686 176.600 0.241 0.000 0.932 43 K CA -1.742 54.543 56.287 -0.003 0.000 0.799 43 K CB 0.975 33.462 32.500 -0.021 0.000 1.154 43 K HN 0.287 nan 8.250 nan 0.000 0.425 44 P HA 0.235 nan 4.420 nan 0.000 0.268 44 P C -0.823 176.558 177.300 0.134 0.000 1.205 44 P CA -0.068 63.185 63.100 0.254 0.000 0.771 44 P CB 0.626 32.432 31.700 0.177 0.000 0.858 45 K N 2.485 122.958 120.400 0.123 0.000 2.532 45 K HA 0.590 4.910 4.320 0.001 0.000 0.265 45 K C -1.387 175.272 176.600 0.100 0.000 0.948 45 K CA -0.721 55.622 56.287 0.093 0.000 0.842 45 K CB 1.536 34.085 32.500 0.083 0.000 1.392 45 K HN 0.356 nan 8.250 nan 0.000 0.436 46 M N 4.869 124.539 119.600 0.118 0.000 2.393 46 M HA 0.491 4.972 4.480 0.001 0.000 0.316 46 M C -0.547 175.886 176.300 0.221 0.000 1.087 46 M CA -0.958 54.448 55.300 0.177 0.000 0.937 46 M CB 1.700 34.419 32.600 0.198 0.000 1.668 46 M HN 0.553 nan 8.290 nan 0.000 0.438 47 I N -0.851 119.818 120.570 0.164 0.000 2.730 47 I HA 0.991 5.162 4.170 0.001 0.000 0.298 47 I C -0.381 175.516 176.117 -0.366 0.000 1.089 47 I CA -0.849 60.452 61.300 0.002 0.000 1.041 47 I CB 2.235 40.216 38.000 -0.033 0.000 1.235 47 I HN 0.669 nan 8.210 nan 0.000 0.423 48 G N 2.160 110.497 108.800 -0.771 0.000 2.388 48 G HA2 0.716 4.677 3.960 0.001 0.000 0.330 48 G HA3 0.716 4.677 3.960 0.001 0.000 0.330 48 G C -0.523 174.038 174.900 -0.565 0.000 1.142 48 G CA -0.506 43.774 45.100 -1.366 0.000 0.908 48 G HN 1.084 nan 8.290 nan 0.000 0.473 49 G N 0.123 108.671 108.800 -0.420 0.000 3.243 49 G HA2 0.416 4.377 3.960 0.001 0.000 0.248 49 G HA3 0.416 4.377 3.960 0.001 0.000 0.248 49 G C 0.834 175.640 174.900 -0.156 0.000 1.267 49 G CA -0.562 44.408 45.100 -0.217 0.000 0.906 49 G HN 0.596 nan 8.290 nan 0.000 0.592 50 I N 0.103 120.616 120.570 -0.095 0.000 2.361 50 I HA 0.006 4.176 4.170 0.001 0.000 0.251 50 I C 2.119 178.211 176.117 -0.043 0.000 1.133 50 I CA 1.635 62.899 61.300 -0.059 0.000 1.413 50 I CB 0.129 38.102 38.000 -0.044 0.000 1.073 50 I HN 0.476 nan 8.210 nan 0.000 0.424 51 G N -0.227 108.546 108.800 -0.046 0.000 3.233 51 G HA2 0.489 4.449 3.960 0.001 0.000 0.234 51 G HA3 0.489 4.449 3.960 0.001 0.000 0.234 51 G C 0.488 175.390 174.900 0.002 0.000 1.137 51 G CA 0.423 45.512 45.100 -0.018 0.000 0.763 51 G HN 0.664 nan 8.290 nan 0.000 0.549 52 G N -0.580 108.209 108.800 -0.017 0.000 2.306 52 G HA2 0.089 4.050 3.960 0.001 0.000 0.262 52 G HA3 0.089 4.050 3.960 0.001 0.000 0.262 52 G C -1.139 173.733 174.900 -0.046 0.000 1.263 52 G CA -1.045 44.100 45.100 0.074 0.000 1.088 52 G HN 0.195 nan 8.290 nan 0.000 0.489 53 F N 0.940 120.891 119.950 0.002 0.000 2.492 53 F HA 0.821 5.348 4.527 0.000 0.000 0.327 53 F C 1.004 176.806 175.800 0.004 0.000 1.079 53 F CA -0.323 57.680 58.000 0.004 0.000 0.967 53 F CB 1.813 40.817 39.000 0.006 0.000 1.169 53 F HN 0.651 nan 8.300 nan 0.000 0.472 54 I N -0.990 119.658 120.570 0.131 0.000 3.042 54 I HA 0.621 4.792 4.170 0.001 0.000 0.310 54 I C -1.412 174.763 176.117 0.097 0.000 1.117 54 I CA -1.223 60.127 61.300 0.084 0.000 1.003 54 I CB 2.396 40.409 38.000 0.021 0.000 1.228 54 I HN 0.378 nan 8.210 nan 0.000 0.443 55 K N 3.017 123.459 120.400 0.069 0.000 2.172 55 K HA 0.669 4.990 4.320 0.001 0.000 0.276 55 K C -0.668 175.952 176.600 0.033 0.000 1.013 55 K CA -0.688 55.637 56.287 0.064 0.000 0.913 55 K CB 2.051 34.587 32.500 0.059 0.000 1.055 55 K HN 0.582 nan 8.250 nan 0.000 0.461 56 V N -0.512 119.424 119.914 0.036 0.000 3.102 56 V HA 0.585 4.705 4.120 0.001 0.000 0.312 56 V C -0.886 175.204 176.094 -0.005 0.000 1.135 56 V CA -1.339 60.963 62.300 0.004 0.000 1.022 56 V CB 1.938 33.772 31.823 0.019 0.000 1.056 56 V HN 0.674 nan 8.190 nan 0.000 0.436 57 R N 1.683 122.131 120.500 -0.088 0.000 2.294 57 R HA 0.475 4.816 4.340 0.001 0.000 0.319 57 R C -0.686 175.591 176.300 -0.038 0.000 0.984 57 R CA -0.440 55.561 56.100 -0.165 0.000 0.861 57 R CB 1.806 31.666 30.300 -0.733 0.000 1.104 57 R HN 0.897 nan 8.270 nan 0.000 0.451 58 Q N 3.679 123.493 119.800 0.025 0.000 2.360 58 Q HA 0.182 4.523 4.340 0.001 0.000 0.254 58 Q C -1.401 174.574 176.000 -0.043 0.000 0.975 58 Q CA -0.427 55.403 55.803 0.045 0.000 0.912 58 Q CB 0.630 29.407 28.738 0.066 0.000 1.212 58 Q HN 0.508 nan 8.270 nan 0.000 0.452 59 Y N 2.503 122.873 120.300 0.117 0.000 2.331 59 Y HA 0.303 4.854 4.550 0.001 0.000 0.338 59 Y C -0.115 175.829 175.900 0.074 0.000 0.992 59 Y CA -0.753 57.415 58.100 0.114 0.000 1.121 59 Y CB 1.330 39.839 38.460 0.082 0.000 1.184 59 Y HN 0.568 nan 8.280 nan 0.000 0.469 60 D N 2.695 123.211 120.400 0.194 0.000 2.217 60 D HA 0.162 4.803 4.640 0.001 0.000 0.248 60 D C -0.256 176.111 176.300 0.112 0.000 1.008 60 D CA -0.234 53.840 54.000 0.123 0.000 0.914 60 D CB 1.150 41.998 40.800 0.080 0.000 1.182 60 D HN 0.468 nan 8.370 nan 0.000 0.451 61 Q N 0.193 120.040 119.800 0.079 0.000 2.451 61 Q HA -0.165 4.175 4.340 0.001 0.000 0.305 61 Q C -0.575 175.462 176.000 0.061 0.000 1.345 61 Q CA 0.646 56.486 55.803 0.061 0.000 0.854 61 Q CB -1.262 27.508 28.738 0.053 0.000 1.162 61 Q HN 0.417 nan 8.270 nan 0.000 0.440 62 I N 1.430 122.037 120.570 0.061 0.000 2.331 62 I HA 0.281 4.451 4.170 0.001 0.000 0.292 62 I C -1.896 174.235 176.117 0.024 0.000 0.998 62 I CA -2.407 58.917 61.300 0.040 0.000 1.267 62 I CB 0.956 38.974 38.000 0.030 0.000 1.386 62 I HN -0.126 nan 8.210 nan 0.000 0.476 63 P HA 0.390 nan 4.420 nan 0.000 0.276 63 P C -0.610 176.693 177.300 0.005 0.000 1.235 63 P CA -0.022 63.085 63.100 0.012 0.000 0.772 63 P CB 0.739 32.444 31.700 0.010 0.000 0.871 64 I N 1.604 122.180 120.570 0.010 0.000 2.569 64 I HA 0.289 4.460 4.170 0.001 0.000 0.290 64 I C 0.210 176.338 176.117 0.019 0.000 1.088 64 I CA -0.796 60.508 61.300 0.008 0.000 1.047 64 I CB 2.559 40.563 38.000 0.006 0.000 1.237 64 I HN 0.255 nan 8.210 nan 0.000 0.421 65 E N 6.982 127.193 120.200 0.017 0.000 2.115 65 E HA 0.457 4.808 4.350 0.001 0.000 0.282 65 E C -1.150 175.473 176.600 0.038 0.000 0.987 65 E CA -0.536 55.881 56.400 0.029 0.000 0.797 65 E CB 1.031 30.742 29.700 0.018 0.000 1.086 65 E HN 0.476 nan 8.360 nan 0.000 0.397 66 I N 4.995 125.602 120.570 0.062 0.000 2.337 66 I HA 0.136 4.307 4.170 0.001 0.000 0.285 66 I C 0.069 176.241 176.117 0.093 0.000 1.041 66 I CA -0.596 60.737 61.300 0.056 0.000 1.199 66 I CB 1.098 39.120 38.000 0.036 0.000 1.370 66 I HN 0.743 nan 8.210 nan 0.000 0.470 67 C N 5.765 125.109 119.300 0.073 0.000 4.235 67 C HA -0.185 4.276 4.460 0.001 0.000 0.301 67 C C 1.623 176.715 174.990 0.170 0.000 1.409 67 C CA 0.727 59.802 59.018 0.095 0.000 2.024 67 C CB -2.245 25.539 27.740 0.073 0.000 1.286 67 C HN 1.289 nan 8.230 nan 0.000 0.746 68 G N -0.614 108.248 108.800 0.104 0.000 2.179 68 G HA2 -0.228 3.732 3.960 0.001 0.000 0.260 68 G HA3 -0.228 3.732 3.960 0.001 0.000 0.260 68 G C -0.086 174.787 174.900 -0.046 0.000 0.977 68 G CA 0.624 45.743 45.100 0.033 0.000 0.641 68 G HN 0.966 nan 8.290 nan 0.000 0.533 69 H N 0.990 120.061 119.070 0.002 0.000 2.459 69 H HA 0.600 5.157 4.556 0.001 0.000 0.332 69 H C 0.554 175.883 175.328 0.002 0.000 1.094 69 H CA 0.131 56.181 56.048 0.003 0.000 1.224 69 H CB 1.415 31.179 29.762 0.003 0.000 1.449 69 H HN 0.533 nan 8.280 nan 0.000 0.484 70 K N 1.787 122.231 120.400 0.075 0.000 2.234 70 K HA 0.641 4.962 4.320 0.001 0.000 0.282 70 K C -0.348 176.285 176.600 0.055 0.000 1.039 70 K CA -0.267 56.048 56.287 0.047 0.000 0.928 70 K CB 0.872 33.382 32.500 0.017 0.000 1.039 70 K HN 0.744 nan 8.250 nan 0.000 0.470 71 A N 1.708 124.554 122.820 0.043 0.000 2.380 71 A HA 0.907 5.228 4.320 0.001 0.000 0.315 71 A C -0.786 176.814 177.584 0.027 0.000 1.101 71 A CA -0.738 51.320 52.037 0.035 0.000 0.771 71 A CB 0.915 19.935 19.000 0.033 0.000 1.287 71 A HN 0.751 nan 8.150 nan 0.000 0.436 72 I N 1.345 121.932 120.570 0.027 0.000 2.497 72 I HA 0.625 4.796 4.170 0.001 0.000 0.284 72 I C 0.381 176.517 176.117 0.031 0.000 1.060 72 I CA -0.125 61.191 61.300 0.027 0.000 1.071 72 I CB 1.912 39.927 38.000 0.025 0.000 1.216 72 I HN 0.954 nan 8.210 nan 0.000 0.442 73 G N 3.283 112.104 108.800 0.035 0.000 2.500 73 G HA2 0.326 4.287 3.960 0.001 0.000 0.299 73 G HA3 0.326 4.287 3.960 0.001 0.000 0.299 73 G C -1.200 173.733 174.900 0.054 0.000 1.242 73 G CA -0.443 44.682 45.100 0.041 0.000 0.859 73 G HN 0.268 nan 8.290 nan 0.000 0.481 74 T N 0.489 115.076 114.554 0.056 0.000 2.851 74 T HA 0.501 4.851 4.350 0.001 0.000 0.298 74 T C -0.256 174.488 174.700 0.074 0.000 0.977 74 T CA 0.115 62.259 62.100 0.074 0.000 1.126 74 T CB 1.197 70.103 68.868 0.063 0.000 0.916 74 T HN 0.550 nan 8.240 nan 0.000 0.529 75 V N 5.278 125.258 119.914 0.109 0.000 2.531 75 V HA 0.425 4.546 4.120 0.001 0.000 0.301 75 V C -0.241 175.944 176.094 0.153 0.000 1.034 75 V CA -0.896 61.463 62.300 0.097 0.000 0.865 75 V CB 1.626 33.487 31.823 0.063 0.000 0.995 75 V HN 0.716 nan 8.190 nan 0.000 0.424 76 L N 5.066 126.349 121.223 0.099 0.000 2.309 76 L HA 0.700 5.041 4.340 0.001 0.000 0.282 76 L C -0.581 176.332 176.870 0.071 0.000 1.036 76 L CA -0.795 54.103 54.840 0.096 0.000 0.806 76 L CB 1.778 43.868 42.059 0.053 0.000 1.220 76 L HN 0.325 nan 8.230 nan 0.000 0.429 77 V N 1.935 121.896 119.914 0.079 0.000 2.495 77 V HA 0.954 5.074 4.120 0.001 0.000 0.298 77 V C 0.385 176.466 176.094 -0.022 0.000 1.031 77 V CA -0.189 62.122 62.300 0.019 0.000 0.871 77 V CB 1.346 33.184 31.823 0.026 0.000 0.988 77 V HN 1.030 nan 8.190 nan 0.000 0.432 78 G N 5.081 113.863 108.800 -0.030 0.000 2.317 78 G HA2 0.355 4.316 3.960 0.001 0.000 0.293 78 G HA3 0.355 4.316 3.960 0.001 0.000 0.293 78 G C -3.145 171.739 174.900 -0.027 0.000 1.287 78 G CA -0.502 44.578 45.100 -0.033 0.000 0.850 78 G HN 0.410 nan 8.290 nan 0.000 0.515 79 P HA 0.192 nan 4.420 nan 0.000 0.225 79 P C 0.352 177.640 177.300 -0.020 0.000 1.768 79 P CA 0.305 63.394 63.100 -0.019 0.000 0.943 79 P CB -0.228 31.465 31.700 -0.012 0.000 1.936 80 T N 2.118 116.659 114.554 -0.023 0.000 2.907 80 T HA 0.195 4.546 4.350 0.001 0.000 0.298 80 T C -0.874 173.812 174.700 -0.023 0.000 1.017 80 T CA -1.681 60.404 62.100 -0.026 0.000 1.118 80 T CB 0.444 69.297 68.868 -0.026 0.000 0.948 80 T HN 0.086 nan 8.240 nan 0.000 0.531 81 P HA 0.057 nan 4.420 nan 0.000 0.220 81 P C 0.243 177.532 177.300 -0.019 0.000 1.148 81 P CA 0.595 63.683 63.100 -0.020 0.000 0.803 81 P CB 0.225 31.913 31.700 -0.021 0.000 0.782 82 V N -0.252 119.650 119.914 -0.020 0.000 3.048 82 V HA 0.290 4.411 4.120 0.001 0.000 0.303 82 V C -1.268 174.814 176.094 -0.020 0.000 1.214 82 V CA -1.109 61.180 62.300 -0.019 0.000 0.984 82 V CB 2.094 33.907 31.823 -0.017 0.000 1.054 82 V HN -0.169 nan 8.190 nan 0.000 0.430 83 N N 5.158 123.847 118.700 -0.019 0.000 2.359 83 N HA 0.245 4.985 4.740 0.001 0.000 0.261 83 N C -0.437 175.063 175.510 -0.018 0.000 1.267 83 N CA 0.675 53.713 53.050 -0.019 0.000 0.864 83 N CB 0.160 38.636 38.487 -0.019 0.000 1.063 83 N HN 0.711 nan 8.380 nan 0.000 0.474 84 I N -0.745 119.815 120.570 -0.017 0.000 2.533 84 I HA 0.459 4.630 4.170 0.001 0.000 0.290 84 I C -0.606 175.503 176.117 -0.013 0.000 1.056 84 I CA -1.041 60.249 61.300 -0.017 0.000 1.057 84 I CB 1.746 39.734 38.000 -0.020 0.000 1.240 84 I HN 0.033 nan 8.210 nan 0.000 0.423 85 I N 4.937 125.499 120.570 -0.012 0.000 2.312 85 I HA 0.450 4.621 4.170 0.001 0.000 0.291 85 I C 0.969 177.079 176.117 -0.011 0.000 1.031 85 I CA 0.225 61.520 61.300 -0.009 0.000 1.293 85 I CB 0.619 38.613 38.000 -0.009 0.000 1.403 85 I HN 0.893 nan 8.210 nan 0.000 0.484 86 G N 5.832 114.628 108.800 -0.007 0.000 2.557 86 G HA2 0.386 4.346 3.960 0.001 0.000 0.302 86 G HA3 0.386 4.346 3.960 0.001 0.000 0.302 86 G C 0.874 175.771 174.900 -0.005 0.000 1.311 86 G CA -0.545 44.550 45.100 -0.008 0.000 1.030 86 G HN 0.571 nan 8.290 nan 0.000 0.509 87 R N 0.118 120.615 120.500 -0.005 0.000 2.152 87 R HA -0.133 4.208 4.340 0.001 0.000 0.232 87 R C 2.414 178.716 176.300 0.002 0.000 1.117 87 R CA 1.416 57.514 56.100 -0.003 0.000 0.981 87 R CB -0.173 30.126 30.300 -0.002 0.000 0.870 87 R HN 0.708 nan 8.270 nan 0.000 0.451 88 N N 1.284 119.988 118.700 0.006 0.000 2.149 88 N HA -0.201 4.540 4.740 0.001 0.000 0.188 88 N C 1.547 177.065 175.510 0.012 0.000 1.019 88 N CA 1.521 54.578 53.050 0.011 0.000 0.857 88 N CB -0.284 38.213 38.487 0.017 0.000 0.997 88 N HN 0.302 nan 8.380 nan 0.000 0.426 89 L N -0.271 120.958 121.223 0.009 0.000 2.408 89 L HA 0.211 4.552 4.340 0.001 0.000 0.215 89 L C 2.458 179.329 176.870 0.003 0.000 1.081 89 L CA 0.021 54.867 54.840 0.010 0.000 0.840 89 L CB -0.179 41.887 42.059 0.011 0.000 1.002 89 L HN -0.008 nan 8.230 nan 0.000 0.468 90 L N 0.277 121.497 121.223 -0.005 0.000 2.083 90 L HA -0.192 4.149 4.340 0.001 0.000 0.209 90 L C 2.855 179.717 176.870 -0.014 0.000 1.083 90 L CA 1.991 56.821 54.840 -0.016 0.000 0.752 90 L CB -1.011 41.037 42.059 -0.018 0.000 0.899 90 L HN 0.443 nan 8.230 nan 0.000 0.433 91 T N -3.196 111.355 114.554 -0.005 0.000 2.788 91 T HA -0.244 4.107 4.350 0.001 0.000 0.268 91 T C 1.771 176.474 174.700 0.005 0.000 1.044 91 T CA 1.122 63.221 62.100 -0.001 0.000 1.139 91 T CB -0.358 68.512 68.868 0.003 0.000 0.867 91 T HN 0.386 nan 8.240 nan 0.000 0.454 92 Q N 1.082 120.888 119.800 0.011 0.000 2.124 92 Q HA 0.019 4.360 4.340 0.001 0.000 0.202 92 Q C 2.410 178.428 176.000 0.031 0.000 0.977 92 Q CA 1.571 57.387 55.803 0.021 0.000 0.850 92 Q CB -0.497 28.256 28.738 0.025 0.000 0.901 92 Q HN 0.861 nan 8.270 nan 0.000 0.429 93 I N -3.667 116.914 120.570 0.019 0.000 3.812 93 I HA 0.338 4.509 4.170 0.001 0.000 0.320 93 I C 0.764 176.863 176.117 -0.031 0.000 1.276 93 I CA 0.519 61.831 61.300 0.019 0.000 1.164 93 I CB -0.124 37.861 38.000 -0.025 0.000 1.009 93 I HN 0.163 nan 8.210 nan 0.000 0.431 94 G N 1.440 110.231 108.800 -0.015 0.000 2.160 94 G HA2 -0.308 3.653 3.960 0.001 0.000 0.244 94 G HA3 -0.308 3.653 3.960 0.001 0.000 0.244 94 G C 0.196 175.069 174.900 -0.045 0.000 1.022 94 G CA 0.083 45.172 45.100 -0.019 0.000 0.741 94 G HN 0.612 nan 8.290 nan 0.000 0.508 95 C N 2.164 121.432 119.300 -0.054 0.000 2.499 95 C HA 0.811 5.272 4.460 0.001 0.000 0.386 95 C C 1.172 176.144 174.990 -0.030 0.000 1.293 95 C CA 0.695 59.679 59.018 -0.057 0.000 1.884 95 C CB -0.468 27.234 27.740 -0.063 0.000 2.509 95 C HN 1.036 nan 8.230 nan 0.000 0.566 96 T N 4.576 119.115 114.554 -0.024 0.000 2.916 96 T HA 0.631 4.981 4.350 0.001 0.000 0.292 96 T C -0.743 173.959 174.700 0.003 0.000 1.064 96 T CA -0.817 61.277 62.100 -0.010 0.000 1.011 96 T CB 1.053 69.914 68.868 -0.012 0.000 1.152 96 T HN 0.611 nan 8.240 nan 0.000 0.510 97 L N 1.972 123.210 121.223 0.025 0.000 2.307 97 L HA 0.559 4.900 4.340 0.001 0.000 0.282 97 L C 0.061 176.978 176.870 0.078 0.000 1.051 97 L CA -0.807 54.073 54.840 0.066 0.000 0.804 97 L CB 0.961 43.083 42.059 0.104 0.000 1.197 97 L HN 0.691 nan 8.230 nan 0.000 0.431 98 N N 3.506 122.274 118.700 0.113 0.000 2.287 98 N HA 0.626 5.367 4.740 0.001 0.000 0.289 98 N C -1.274 174.352 175.510 0.194 0.000 1.066 98 N CA -0.341 52.740 53.050 0.052 0.000 0.841 98 N CB 2.812 41.303 38.487 0.006 0.000 1.599 98 N HN 0.388 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574