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 3mxd_1_B 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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.949 120.760 119.800 0.018 0.000 2.322 2 Q HA 0.704 5.043 4.340 -0.002 0.000 0.265 2 Q C -1.287 174.724 176.000 0.018 0.000 0.985 2 Q CA -0.639 55.172 55.803 0.014 0.000 0.849 2 Q CB 1.080 29.828 28.738 0.018 0.000 1.274 2 Q HN 0.426 nan 8.270 nan 0.000 0.449 3 I N 4.013 124.588 120.570 0.008 0.000 2.382 3 I HA 0.249 4.418 4.170 -0.002 0.000 0.286 3 I C 0.494 176.608 176.117 -0.004 0.000 1.002 3 I CA -0.688 60.618 61.300 0.011 0.000 1.135 3 I CB 1.781 39.783 38.000 0.004 0.000 1.288 3 I HN 0.707 nan 8.210 nan 0.000 0.448 4 T N 3.574 118.134 114.554 0.011 0.000 2.754 4 T HA 0.435 4.784 4.350 -0.002 0.000 0.286 4 T C 0.464 175.121 174.700 -0.072 0.000 0.997 4 T CA -0.468 61.601 62.100 -0.051 0.000 0.982 4 T CB 1.190 70.054 68.868 -0.006 0.000 1.027 4 T HN 0.490 nan 8.240 nan 0.000 0.529 5 L N -0.375 120.722 121.223 -0.211 0.000 3.066 5 L HA 0.330 4.669 4.340 -0.002 0.000 0.265 5 L C 1.208 178.006 176.870 -0.119 0.000 1.232 5 L CA -0.582 54.167 54.840 -0.152 0.000 1.031 5 L CB -0.183 41.767 42.059 -0.181 0.000 1.379 5 L HN 0.775 nan 8.230 nan 0.000 0.563 6 W N 1.914 123.207 121.300 -0.011 0.000 2.342 6 W HA -0.138 4.521 4.660 -0.002 0.000 0.297 6 W C 1.391 177.903 176.519 -0.011 0.000 1.213 6 W CA 0.566 57.904 57.345 -0.011 0.000 1.251 6 W CB 0.166 29.622 29.460 -0.008 0.000 1.136 6 W HN 0.141 nan 8.180 nan 0.000 0.526 7 K N -0.212 120.319 120.400 0.218 0.000 2.346 7 K HA 0.534 4.853 4.320 -0.002 0.000 0.238 7 K C -0.272 176.365 176.600 0.063 0.000 1.039 7 K CA -1.031 55.327 56.287 0.118 0.000 0.861 7 K CB 0.846 33.406 32.500 0.100 0.000 1.278 7 K HN -0.276 nan 8.250 nan 0.000 0.460 8 R N 1.343 121.867 120.500 0.040 0.000 2.538 8 R HA 0.057 4.396 4.340 -0.002 0.000 0.282 8 R C -1.879 174.432 176.300 0.017 0.000 1.009 8 R CA -1.180 54.931 56.100 0.019 0.000 1.063 8 R CB -0.058 30.250 30.300 0.012 0.000 0.945 8 R HN 0.488 nan 8.270 nan 0.000 0.414 9 P HA 0.046 nan 4.420 nan 0.000 0.230 9 P C -0.627 176.675 177.300 0.003 0.000 1.791 9 P CA 0.203 63.305 63.100 0.004 0.000 1.020 9 P CB 0.048 31.743 31.700 -0.008 0.000 1.977 10 L N 2.520 123.748 121.223 0.009 0.000 2.331 10 L HA 0.394 4.733 4.340 -0.002 0.000 0.278 10 L C 0.903 177.778 176.870 0.009 0.000 1.106 10 L CA -0.583 54.261 54.840 0.007 0.000 0.824 10 L CB 1.291 43.355 42.059 0.008 0.000 1.142 10 L HN 0.106 nan 8.230 nan 0.000 0.443 11 V N -0.631 119.287 119.914 0.007 0.000 3.130 11 V HA 0.578 4.697 4.120 -0.002 0.000 0.310 11 V C -0.113 175.986 176.094 0.010 0.000 1.158 11 V CA -0.727 61.579 62.300 0.011 0.000 1.029 11 V CB 1.890 33.720 31.823 0.011 0.000 1.057 11 V HN 0.617 nan 8.190 nan 0.000 0.436 12 T N 4.335 118.898 114.554 0.014 0.000 2.832 12 T HA 0.651 5.000 4.350 -0.002 0.000 0.296 12 T C 0.044 174.752 174.700 0.014 0.000 0.968 12 T CA 0.181 62.288 62.100 0.011 0.000 1.107 12 T CB 0.287 69.162 68.868 0.012 0.000 0.916 12 T HN 0.937 nan 8.240 nan 0.000 0.517 13 I N 0.301 120.875 120.570 0.007 0.000 2.957 13 I HA 0.813 4.982 4.170 -0.002 0.000 0.310 13 I C -0.451 175.667 176.117 0.001 0.000 1.063 13 I CA -1.546 59.759 61.300 0.007 0.000 1.033 13 I CB 2.250 40.251 38.000 0.003 0.000 1.230 13 I HN 0.402 nan 8.210 nan 0.000 0.447 14 R N 4.376 124.877 120.500 0.001 0.000 2.513 14 R HA 0.763 5.102 4.340 -0.002 0.000 0.301 14 R C -1.843 174.451 176.300 -0.011 0.000 0.968 14 R CA -0.637 55.460 56.100 -0.005 0.000 0.872 14 R CB 1.955 32.253 30.300 -0.002 0.000 1.177 14 R HN 0.917 nan 8.270 nan 0.000 0.444 15 I N 4.268 124.826 120.570 -0.021 0.000 2.722 15 I HA 0.526 4.694 4.170 -0.002 0.000 0.295 15 I C 0.428 176.519 176.117 -0.043 0.000 1.161 15 I CA 0.295 61.576 61.300 -0.033 0.000 1.032 15 I CB 1.886 39.859 38.000 -0.045 0.000 1.244 15 I HN 0.881 nan 8.210 nan 0.000 0.421 16 G N 4.991 113.763 108.800 -0.046 0.000 2.629 16 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.313 16 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.313 16 G C 0.610 175.493 174.900 -0.028 0.000 1.217 16 G CA 0.337 45.410 45.100 -0.044 0.000 0.994 16 G HN 1.524 nan 8.290 nan 0.000 0.549 17 G N -0.167 108.616 108.800 -0.027 0.000 4.331 17 G HA2 0.551 4.510 3.960 -0.002 0.000 0.299 17 G HA3 0.551 4.510 3.960 -0.002 0.000 0.299 17 G C 0.102 174.990 174.900 -0.020 0.000 1.158 17 G CA 0.407 45.495 45.100 -0.019 0.000 0.916 17 G HN 0.635 nan 8.290 nan 0.000 0.553 18 Q N 0.666 120.451 119.800 -0.025 0.000 2.333 18 Q HA 0.446 4.785 4.340 -0.002 0.000 0.267 18 Q C -0.605 175.383 176.000 -0.019 0.000 1.012 18 Q CA -0.624 55.164 55.803 -0.024 0.000 0.824 18 Q CB 2.680 31.399 28.738 -0.032 0.000 1.290 18 Q HN 0.151 nan 8.270 nan 0.000 0.449 19 L N 2.710 123.924 121.223 -0.014 0.000 2.292 19 L HA 0.507 4.846 4.340 -0.002 0.000 0.284 19 L C -0.065 176.799 176.870 -0.011 0.000 1.065 19 L CA -0.157 54.677 54.840 -0.010 0.000 0.806 19 L CB 0.550 42.605 42.059 -0.006 0.000 1.175 19 L HN 0.493 nan 8.230 nan 0.000 0.431 20 K N 2.045 122.438 120.400 -0.010 0.000 2.480 20 K HA 0.486 4.805 4.320 -0.002 0.000 0.258 20 K C -1.115 175.481 176.600 -0.006 0.000 0.990 20 K CA -1.021 55.259 56.287 -0.011 0.000 0.857 20 K CB 2.446 34.937 32.500 -0.016 0.000 1.384 20 K HN 0.353 nan 8.250 nan 0.000 0.446 21 E N 0.879 121.076 120.200 -0.006 0.000 2.175 21 E HA 0.555 4.904 4.350 -0.002 0.000 0.278 21 E C -1.105 175.492 176.600 -0.004 0.000 0.969 21 E CA -0.543 55.856 56.400 -0.002 0.000 0.796 21 E CB 1.919 31.619 29.700 -0.001 0.000 1.104 21 E HN 0.657 nan 8.360 nan 0.000 0.395 22 A N 3.335 126.153 122.820 -0.003 0.000 2.515 22 A HA 0.546 4.865 4.320 -0.002 0.000 0.298 22 A C -0.780 176.801 177.584 -0.004 0.000 1.059 22 A CA -0.731 51.303 52.037 -0.005 0.000 0.698 22 A CB 0.920 19.916 19.000 -0.006 0.000 1.289 22 A HN 0.547 nan 8.150 nan 0.000 0.404 23 L N 1.968 123.187 121.223 -0.007 0.000 2.410 23 L HA 0.212 4.551 4.340 -0.002 0.000 0.273 23 L C -0.372 176.491 176.870 -0.010 0.000 1.144 23 L CA -0.133 54.702 54.840 -0.008 0.000 0.863 23 L CB 0.594 42.647 42.059 -0.011 0.000 1.140 23 L HN 0.577 nan 8.230 nan 0.000 0.463 24 L N 4.102 125.318 121.223 -0.012 0.000 2.407 24 L HA 0.159 4.498 4.340 -0.002 0.000 0.282 24 L C -0.200 176.660 176.870 -0.017 0.000 1.110 24 L CA 0.085 54.916 54.840 -0.016 0.000 0.863 24 L CB 0.141 42.188 42.059 -0.019 0.000 1.207 24 L HN 0.525 nan 8.230 nan 0.000 0.454 25 D N 1.889 122.279 120.400 -0.017 0.000 2.446 25 D HA 0.097 4.736 4.640 -0.002 0.000 0.251 25 D C 1.242 177.532 176.300 -0.017 0.000 1.137 25 D CA -0.374 53.615 54.000 -0.018 0.000 0.890 25 D CB 1.416 42.205 40.800 -0.018 0.000 1.071 25 D HN 0.551 nan 8.370 nan 0.000 0.528 26 T N -0.288 114.255 114.554 -0.018 0.000 3.007 26 T HA -0.003 4.346 4.350 -0.002 0.000 0.270 26 T C 1.681 176.372 174.700 -0.014 0.000 1.107 26 T CA 0.760 62.852 62.100 -0.013 0.000 1.118 26 T CB 0.054 68.915 68.868 -0.010 0.000 0.889 26 T HN 0.292 nan 8.240 nan 0.000 0.506 27 G N 0.570 109.358 108.800 -0.020 0.000 2.985 27 G HA2 0.494 4.453 3.960 -0.002 0.000 0.209 27 G HA3 0.494 4.453 3.960 -0.002 0.000 0.209 27 G C 0.454 175.340 174.900 -0.022 0.000 1.165 27 G CA 0.023 45.110 45.100 -0.022 0.000 0.776 27 G HN 0.810 nan 8.290 nan 0.000 0.541 28 A N 0.543 123.351 122.820 -0.019 0.000 2.249 28 A HA 0.522 4.841 4.320 -0.002 0.000 0.314 28 A C 0.689 178.268 177.584 -0.009 0.000 1.290 28 A CA -0.477 51.550 52.037 -0.018 0.000 0.893 28 A CB 0.783 19.773 19.000 -0.016 0.000 1.165 28 A HN 0.043 nan 8.150 nan 0.000 0.530 29 D N 1.003 121.399 120.400 -0.007 0.000 2.144 29 D HA -0.055 4.584 4.640 -0.002 0.000 0.199 29 D C -0.027 176.277 176.300 0.007 0.000 0.984 29 D CA 1.597 55.598 54.000 0.001 0.000 0.834 29 D CB 0.243 41.046 40.800 0.006 0.000 0.955 29 D HN 0.600 nan 8.370 nan 0.000 0.465 30 D N -0.731 119.673 120.400 0.007 0.000 2.374 30 D HA 0.262 4.901 4.640 -0.002 0.000 0.239 30 D C -0.375 175.932 176.300 0.012 0.000 0.991 30 D CA -0.338 53.671 54.000 0.016 0.000 0.960 30 D CB 1.587 42.402 40.800 0.024 0.000 1.284 30 D HN -0.274 nan 8.370 nan 0.000 0.512 31 T N 0.550 115.116 114.554 0.019 0.000 2.771 31 T HA 0.443 4.792 4.350 -0.002 0.000 0.291 31 T C -0.144 174.567 174.700 0.019 0.000 0.954 31 T CA -0.435 61.674 62.100 0.015 0.000 1.045 31 T CB 0.726 69.604 68.868 0.017 0.000 0.917 31 T HN 0.028 nan 8.240 nan 0.000 0.484 32 V N 5.576 125.495 119.914 0.009 0.000 2.443 32 V HA 0.480 4.599 4.120 -0.002 0.000 0.293 32 V C -0.317 175.776 176.094 -0.002 0.000 1.021 32 V CA -0.864 61.441 62.300 0.009 0.000 0.848 32 V CB 1.379 33.204 31.823 0.003 0.000 0.998 32 V HN 0.730 nan 8.190 nan 0.000 0.424 33 L N 3.565 124.786 121.223 -0.004 0.000 2.330 33 L HA 0.585 4.924 4.340 -0.002 0.000 0.271 33 L C 0.711 177.567 176.870 -0.023 0.000 1.013 33 L CA -0.766 54.063 54.840 -0.019 0.000 0.816 33 L CB 1.984 44.023 42.059 -0.034 0.000 1.287 33 L HN 0.844 nan 8.230 nan 0.000 0.435 34 E N 0.762 120.946 120.200 -0.027 0.000 2.458 34 E HA -0.072 4.277 4.350 -0.002 0.000 0.264 34 E C -0.383 176.194 176.600 -0.040 0.000 1.097 34 E CA -0.593 55.790 56.400 -0.028 0.000 0.973 34 E CB 0.585 30.270 29.700 -0.026 0.000 0.963 34 E HN 0.438 nan 8.360 nan 0.000 0.451 35 E N 2.560 122.737 120.200 -0.039 0.000 2.652 35 E HA -0.018 4.331 4.350 -0.002 0.000 0.255 35 E C -0.569 175.995 176.600 -0.061 0.000 0.952 35 E CA 0.793 57.163 56.400 -0.051 0.000 0.947 35 E CB 0.127 29.801 29.700 -0.043 0.000 0.912 35 E HN 0.535 nan 8.360 nan 0.000 0.489 36 M N 2.566 122.116 119.600 -0.084 0.000 2.414 36 M HA 0.391 4.869 4.480 -0.002 0.000 0.287 36 M C -1.038 175.190 176.300 -0.121 0.000 1.181 36 M CA -0.982 54.261 55.300 -0.095 0.000 0.933 36 M CB 1.554 34.091 32.600 -0.105 0.000 1.732 36 M HN 0.157 nan 8.290 nan 0.000 0.486 37 N N 2.851 121.496 118.700 -0.093 0.000 2.968 37 N HA 0.428 5.166 4.740 -0.002 0.000 0.271 37 N C -1.482 173.972 175.510 -0.094 0.000 1.174 37 N CA -0.121 52.884 53.050 -0.075 0.000 1.096 37 N CB -0.043 38.423 38.487 -0.035 0.000 1.403 37 N HN 0.729 nan 8.380 nan 0.000 0.522 38 L N 2.603 123.704 121.223 -0.203 0.000 2.397 38 L HA 0.374 4.713 4.340 -0.002 0.000 0.271 38 L C -1.405 175.436 176.870 -0.047 0.000 1.148 38 L CA -1.530 53.152 54.840 -0.262 0.000 0.825 38 L CB 0.435 42.065 42.059 -0.715 0.000 1.117 38 L HN 0.338 nan 8.230 nan 0.000 0.456 39 P HA 0.385 nan 4.420 nan 0.000 0.274 39 P C -0.089 177.355 177.300 0.240 0.000 1.246 39 P CA 0.056 63.228 63.100 0.121 0.000 0.795 39 P CB 1.151 32.892 31.700 0.068 0.000 1.006 40 G N -1.686 107.273 108.800 0.265 0.000 2.541 40 G HA2 0.348 4.307 3.960 -0.002 0.000 0.686 40 G HA3 0.348 4.307 3.960 -0.002 0.000 0.686 40 G C -0.546 174.540 174.900 0.310 0.000 1.286 40 G CA -0.308 44.952 45.100 0.266 0.000 0.894 40 G HN 0.644 nan 8.290 nan 0.000 0.575 41 K N -0.112 120.385 120.400 0.162 0.000 2.258 41 K HA 0.707 5.025 4.320 -0.002 0.000 0.264 41 K C 0.479 177.080 176.600 0.002 0.000 1.007 41 K CA 0.857 57.155 56.287 0.018 0.000 0.941 41 K CB 0.522 32.989 32.500 -0.055 0.000 0.966 41 K HN 1.940 nan 8.250 nan 0.000 0.480 42 W N -2.467 118.664 121.300 -0.281 0.000 3.042 42 W HA 0.745 5.405 4.660 -0.001 0.000 0.342 42 W C -0.508 175.863 176.519 -0.248 0.000 1.240 42 W CA -0.576 56.492 57.345 -0.461 0.000 1.166 42 W CB 0.461 29.338 29.460 -0.973 0.000 1.469 42 W HN 0.882 nan 8.180 nan 0.000 0.579 43 K N 1.587 122.015 120.400 0.046 0.000 2.426 43 K HA 0.725 5.044 4.320 -0.002 0.000 0.251 43 K C -3.040 173.709 176.600 0.249 0.000 0.941 43 K CA -1.595 54.686 56.287 -0.010 0.000 0.808 43 K CB 1.253 33.732 32.500 -0.035 0.000 1.265 43 K HN 0.340 nan 8.250 nan 0.000 0.432 44 P HA 0.391 nan 4.420 nan 0.000 0.275 44 P C -1.036 176.343 177.300 0.132 0.000 1.228 44 P CA -0.187 63.062 63.100 0.249 0.000 0.786 44 P CB 0.983 32.807 31.700 0.207 0.000 0.927 45 K N 1.879 122.353 120.400 0.123 0.000 2.556 45 K HA 0.549 4.868 4.320 -0.002 0.000 0.274 45 K C -1.131 175.534 176.600 0.109 0.000 0.966 45 K CA -0.760 55.586 56.287 0.099 0.000 0.865 45 K CB 1.544 34.101 32.500 0.096 0.000 1.444 45 K HN 0.317 nan 8.250 nan 0.000 0.433 46 M N 4.494 124.171 119.600 0.127 0.000 2.383 46 M HA 0.472 4.951 4.480 -0.002 0.000 0.325 46 M C -0.346 176.135 176.300 0.303 0.000 1.092 46 M CA -0.770 54.657 55.300 0.212 0.000 0.961 46 M CB 0.962 33.660 32.600 0.164 0.000 1.672 46 M HN 0.598 nan 8.290 nan 0.000 0.438 47 I N -0.689 120.054 120.570 0.288 0.000 2.647 47 I HA 0.981 5.150 4.170 -0.002 0.000 0.295 47 I C -0.158 175.817 176.117 -0.236 0.000 1.078 47 I CA -0.801 60.569 61.300 0.116 0.000 1.048 47 I CB 2.374 40.391 38.000 0.029 0.000 1.239 47 I HN 0.647 nan 8.210 nan 0.000 0.421 48 G N 2.183 110.538 108.800 -0.741 0.000 2.453 48 G HA2 0.815 4.774 3.960 -0.002 0.000 0.323 48 G HA3 0.815 4.774 3.960 -0.002 0.000 0.323 48 G C -0.653 173.894 174.900 -0.589 0.000 1.198 48 G CA -0.525 43.743 45.100 -1.388 0.000 0.959 48 G HN 1.121 nan 8.290 nan 0.000 0.482 49 G N -0.513 108.023 108.800 -0.441 0.000 2.772 49 G HA2 0.467 4.426 3.960 -0.002 0.000 0.284 49 G HA3 0.467 4.426 3.960 -0.002 0.000 0.284 49 G C -0.724 174.078 174.900 -0.163 0.000 1.217 49 G CA -0.982 43.979 45.100 -0.232 0.000 0.831 49 G HN 0.710 nan 8.290 nan 0.000 0.523 50 I N 1.706 122.216 120.570 -0.100 0.000 2.752 50 I HA 0.274 4.443 4.170 -0.002 0.000 0.289 50 I C 1.593 177.677 176.117 -0.054 0.000 1.197 50 I CA 2.104 63.366 61.300 -0.063 0.000 1.432 50 I CB 0.667 38.640 38.000 -0.044 0.000 1.359 50 I HN 1.201 nan 8.210 nan 0.000 0.571 51 G N 3.564 112.344 108.800 -0.032 0.000 2.241 51 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.244 51 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.244 51 G C 0.517 175.422 174.900 0.007 0.000 0.998 51 G CA -0.183 44.911 45.100 -0.011 0.000 0.621 51 G HN 1.550 nan 8.290 nan 0.000 0.519 52 G N -1.260 107.530 108.800 -0.017 0.000 2.265 52 G HA2 0.414 4.373 3.960 -0.002 0.000 0.246 52 G HA3 0.414 4.373 3.960 -0.002 0.000 0.246 52 G C -0.696 174.175 174.900 -0.048 0.000 1.299 52 G CA -0.117 45.018 45.100 0.060 0.000 1.117 52 G HN 1.058 nan 8.290 nan 0.000 0.485 53 F N 0.916 120.870 119.950 0.005 0.000 2.507 53 F HA 0.812 5.338 4.527 -0.002 0.000 0.327 53 F C 0.945 176.749 175.800 0.007 0.000 1.068 53 F CA -0.424 57.580 58.000 0.007 0.000 0.965 53 F CB 1.839 40.845 39.000 0.009 0.000 1.192 53 F HN 0.622 nan 8.300 nan 0.000 0.476 54 I N -1.143 119.526 120.570 0.166 0.000 2.740 54 I HA 0.826 4.995 4.170 -0.002 0.000 0.303 54 I C -0.570 175.621 176.117 0.125 0.000 1.044 54 I CA -1.190 60.177 61.300 0.110 0.000 1.064 54 I CB 1.422 39.450 38.000 0.047 0.000 1.249 54 I HN 0.513 nan 8.210 nan 0.000 0.433 55 K N 4.284 124.737 120.400 0.088 0.000 2.234 55 K HA 0.746 5.065 4.320 -0.002 0.000 0.282 55 K C -0.475 176.155 176.600 0.050 0.000 1.039 55 K CA -0.051 56.282 56.287 0.077 0.000 0.928 55 K CB 0.954 33.490 32.500 0.060 0.000 1.039 55 K HN 1.029 nan 8.250 nan 0.000 0.470 56 V N -1.523 118.426 119.914 0.057 0.000 3.141 56 V HA 0.743 4.862 4.120 -0.002 0.000 0.312 56 V C -0.574 175.538 176.094 0.030 0.000 1.157 56 V CA -1.440 60.880 62.300 0.033 0.000 1.041 56 V CB 2.092 33.944 31.823 0.050 0.000 1.071 56 V HN 0.821 nan 8.190 nan 0.000 0.441 57 R N 1.608 122.096 120.500 -0.021 0.000 2.295 57 R HA 0.457 4.796 4.340 -0.002 0.000 0.324 57 R C -0.688 175.646 176.300 0.055 0.000 0.968 57 R CA -0.434 55.626 56.100 -0.067 0.000 0.837 57 R CB 1.832 31.807 30.300 -0.541 0.000 1.133 57 R HN 0.894 nan 8.270 nan 0.000 0.450 58 Q N 3.589 123.443 119.800 0.091 0.000 2.314 58 Q HA 0.167 4.505 4.340 -0.002 0.000 0.257 58 Q C -1.374 174.641 176.000 0.025 0.000 0.975 58 Q CA -0.264 55.600 55.803 0.101 0.000 0.933 58 Q CB 0.602 29.395 28.738 0.092 0.000 1.195 58 Q HN 0.492 nan 8.270 nan 0.000 0.426 59 Y N 2.475 122.849 120.300 0.124 0.000 2.352 59 Y HA 0.317 4.867 4.550 -0.001 0.000 0.339 59 Y C -0.208 175.740 175.900 0.079 0.000 0.992 59 Y CA -0.770 57.402 58.100 0.121 0.000 1.100 59 Y CB 1.532 40.044 38.460 0.086 0.000 1.192 59 Y HN 0.589 nan 8.280 nan 0.000 0.458 60 D N 2.412 122.930 120.400 0.197 0.000 2.217 60 D HA 0.180 4.819 4.640 -0.002 0.000 0.248 60 D C -0.308 176.059 176.300 0.113 0.000 1.008 60 D CA -0.262 53.812 54.000 0.124 0.000 0.914 60 D CB 1.256 42.104 40.800 0.080 0.000 1.182 60 D HN 0.463 nan 8.370 nan 0.000 0.451 61 Q N 0.249 120.097 119.800 0.080 0.000 2.451 61 Q HA -0.164 4.174 4.340 -0.002 0.000 0.305 61 Q C -0.623 175.415 176.000 0.063 0.000 1.345 61 Q CA 0.639 56.480 55.803 0.062 0.000 0.854 61 Q CB -1.073 27.697 28.738 0.053 0.000 1.162 61 Q HN 0.411 nan 8.270 nan 0.000 0.440 62 I N 1.742 122.350 120.570 0.064 0.000 2.315 62 I HA 0.266 4.435 4.170 -0.002 0.000 0.291 62 I C -1.825 174.307 176.117 0.026 0.000 1.006 62 I CA -2.354 58.972 61.300 0.042 0.000 1.265 62 I CB 0.862 38.880 38.000 0.031 0.000 1.387 62 I HN -0.112 nan 8.210 nan 0.000 0.475 63 P HA 0.362 nan 4.420 nan 0.000 0.276 63 P C -0.758 176.546 177.300 0.007 0.000 1.230 63 P CA -0.126 62.983 63.100 0.014 0.000 0.776 63 P CB 1.028 32.735 31.700 0.013 0.000 0.888 64 I N 1.418 121.995 120.570 0.011 0.000 2.619 64 I HA 0.358 4.527 4.170 -0.002 0.000 0.292 64 I C 0.125 176.254 176.117 0.019 0.000 1.100 64 I CA -0.765 60.541 61.300 0.009 0.000 1.043 64 I CB 2.102 40.107 38.000 0.008 0.000 1.239 64 I HN 0.356 nan 8.210 nan 0.000 0.420 65 E N 5.560 125.771 120.200 0.018 0.000 2.166 65 E HA 0.635 4.983 4.350 -0.002 0.000 0.275 65 E C -1.313 175.310 176.600 0.039 0.000 0.941 65 E CA -0.551 55.867 56.400 0.031 0.000 0.784 65 E CB 1.688 31.401 29.700 0.020 0.000 1.115 65 E HN 0.464 nan 8.360 nan 0.000 0.399 66 I N 4.426 125.036 120.570 0.066 0.000 2.420 66 I HA 0.172 4.341 4.170 -0.002 0.000 0.282 66 I C -0.282 175.905 176.117 0.116 0.000 1.019 66 I CA -0.736 60.602 61.300 0.063 0.000 1.130 66 I CB 1.228 39.250 38.000 0.036 0.000 1.262 66 I HN 0.741 nan 8.210 nan 0.000 0.454 67 C N 5.133 124.488 119.300 0.092 0.000 4.114 67 C HA -0.161 4.298 4.460 -0.002 0.000 0.300 67 C C 1.643 176.725 174.990 0.153 0.000 1.423 67 C CA 0.596 59.687 59.018 0.121 0.000 2.034 67 C CB -2.625 25.199 27.740 0.140 0.000 1.299 67 C HN 1.315 nan 8.230 nan 0.000 0.727 68 G N -1.159 107.684 108.800 0.072 0.000 2.184 68 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.264 68 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.264 68 G C -0.302 174.541 174.900 -0.095 0.000 0.975 68 G CA 0.798 45.888 45.100 -0.017 0.000 0.642 68 G HN 0.906 nan 8.290 nan 0.000 0.536 69 H N 0.558 119.629 119.070 0.002 0.000 2.467 69 H HA 0.584 5.139 4.556 -0.002 0.000 0.326 69 H C 0.489 175.819 175.328 0.002 0.000 1.094 69 H CA -0.288 55.762 56.048 0.002 0.000 1.253 69 H CB 0.988 30.752 29.762 0.003 0.000 1.439 69 H HN 0.238 nan 8.280 nan 0.000 0.479 70 K N 1.839 122.295 120.400 0.094 0.000 2.218 70 K HA 0.704 5.023 4.320 -0.002 0.000 0.276 70 K C -0.574 176.063 176.600 0.062 0.000 1.022 70 K CA -0.606 55.715 56.287 0.057 0.000 0.946 70 K CB 1.349 33.867 32.500 0.029 0.000 1.000 70 K HN 0.643 nan 8.250 nan 0.000 0.468 71 A N 2.694 125.540 122.820 0.044 0.000 2.587 71 A HA 0.788 5.107 4.320 -0.002 0.000 0.293 71 A C -1.576 176.025 177.584 0.028 0.000 1.087 71 A CA -0.776 51.282 52.037 0.036 0.000 0.692 71 A CB 1.337 20.356 19.000 0.033 0.000 1.291 71 A HN 0.769 nan 8.150 nan 0.000 0.407 72 I N 0.324 120.911 120.570 0.027 0.000 2.649 72 I HA 0.672 4.840 4.170 -0.002 0.000 0.289 72 I C -0.161 175.974 176.117 0.030 0.000 1.222 72 I CA 0.500 61.817 61.300 0.028 0.000 1.046 72 I CB 1.801 39.817 38.000 0.026 0.000 1.272 72 I HN 1.414 nan 8.210 nan 0.000 0.425 73 G N 3.735 112.556 108.800 0.036 0.000 2.364 73 G HA2 0.251 4.210 3.960 -0.002 0.000 0.286 73 G HA3 0.251 4.210 3.960 -0.002 0.000 0.286 73 G C -1.306 173.628 174.900 0.056 0.000 1.241 73 G CA -0.507 44.618 45.100 0.041 0.000 0.887 73 G HN 0.435 nan 8.290 nan 0.000 0.484 74 T N 0.799 115.388 114.554 0.058 0.000 2.851 74 T HA 0.496 4.845 4.350 -0.002 0.000 0.298 74 T C 0.263 175.010 174.700 0.078 0.000 0.977 74 T CA 0.348 62.495 62.100 0.078 0.000 1.126 74 T CB 0.820 69.729 68.868 0.069 0.000 0.916 74 T HN 1.501 nan 8.240 nan 0.000 0.529 75 V N 2.920 122.901 119.914 0.112 0.000 2.588 75 V HA 0.674 4.793 4.120 -0.002 0.000 0.304 75 V C -0.721 175.463 176.094 0.150 0.000 1.042 75 V CA -1.141 61.216 62.300 0.095 0.000 0.877 75 V CB 1.334 33.186 31.823 0.048 0.000 0.996 75 V HN 0.730 nan 8.190 nan 0.000 0.425 76 L N 4.911 126.197 121.223 0.105 0.000 2.289 76 L HA 0.738 5.077 4.340 -0.002 0.000 0.285 76 L C -0.539 176.382 176.870 0.086 0.000 1.049 76 L CA -0.778 54.130 54.840 0.113 0.000 0.804 76 L CB 1.813 43.917 42.059 0.074 0.000 1.195 76 L HN 0.528 nan 8.230 nan 0.000 0.428 77 V N 2.139 122.117 119.914 0.107 0.000 2.487 77 V HA 0.936 5.055 4.120 -0.002 0.000 0.298 77 V C 0.326 176.423 176.094 0.004 0.000 1.028 77 V CA -0.259 62.067 62.300 0.042 0.000 0.860 77 V CB 1.453 33.299 31.823 0.038 0.000 0.991 77 V HN 1.007 nan 8.190 nan 0.000 0.427 78 G N 4.922 113.714 108.800 -0.013 0.000 2.342 78 G HA2 0.457 4.416 3.960 -0.002 0.000 0.297 78 G HA3 0.457 4.416 3.960 -0.002 0.000 0.297 78 G C -3.149 171.741 174.900 -0.016 0.000 1.313 78 G CA -0.563 44.526 45.100 -0.019 0.000 0.830 78 G HN 0.384 nan 8.290 nan 0.000 0.506 79 P HA 0.174 nan 4.420 nan 0.000 0.225 79 P C 0.308 177.603 177.300 -0.007 0.000 1.768 79 P CA 0.289 63.383 63.100 -0.010 0.000 0.943 79 P CB -0.180 31.517 31.700 -0.005 0.000 1.936 80 T N 1.947 116.495 114.554 -0.010 0.000 2.897 80 T HA 0.234 4.583 4.350 -0.002 0.000 0.294 80 T C -1.221 173.471 174.700 -0.013 0.000 1.004 80 T CA -1.969 60.124 62.100 -0.012 0.000 1.106 80 T CB 0.684 69.544 68.868 -0.013 0.000 0.949 80 T HN 0.060 nan 8.240 nan 0.000 0.520 81 P HA 0.108 nan 4.420 nan 0.000 0.229 81 P C -0.162 177.131 177.300 -0.012 0.000 1.160 81 P CA 0.348 63.442 63.100 -0.011 0.000 0.777 81 P CB 0.239 31.932 31.700 -0.011 0.000 0.814 82 V N 0.254 120.160 119.914 -0.013 0.000 2.971 82 V HA 0.265 4.384 4.120 -0.002 0.000 0.309 82 V C -0.203 175.883 176.094 -0.013 0.000 1.130 82 V CA -1.023 61.270 62.300 -0.012 0.000 0.964 82 V CB 2.155 33.971 31.823 -0.012 0.000 1.029 82 V HN -0.107 nan 8.190 nan 0.000 0.427 83 N N 2.946 121.639 118.700 -0.013 0.000 2.497 83 N HA 0.494 5.233 4.740 -0.002 0.000 0.271 83 N C -0.872 174.631 175.510 -0.011 0.000 1.142 83 N CA 0.126 53.169 53.050 -0.013 0.000 0.965 83 N CB 1.406 39.885 38.487 -0.013 0.000 1.077 83 N HN 0.536 nan 8.380 nan 0.000 0.462 84 I N 3.440 124.004 120.570 -0.011 0.000 2.439 84 I HA 0.255 4.424 4.170 -0.002 0.000 0.285 84 I C -0.344 175.769 176.117 -0.007 0.000 1.021 84 I CA -0.690 60.604 61.300 -0.010 0.000 1.091 84 I CB 1.598 39.591 38.000 -0.013 0.000 1.242 84 I HN 0.170 nan 8.210 nan 0.000 0.439 85 I N 5.731 126.296 120.570 -0.008 0.000 2.301 85 I HA 0.329 4.498 4.170 -0.002 0.000 0.292 85 I C 0.955 177.068 176.117 -0.007 0.000 1.046 85 I CA 0.084 61.380 61.300 -0.006 0.000 1.282 85 I CB 0.423 38.419 38.000 -0.007 0.000 1.409 85 I HN 0.579 nan 8.210 nan 0.000 0.484 86 G N 5.751 114.549 108.800 -0.003 0.000 2.535 86 G HA2 0.369 4.327 3.960 -0.002 0.000 0.303 86 G HA3 0.369 4.327 3.960 -0.002 0.000 0.303 86 G C 0.894 175.792 174.900 -0.002 0.000 1.237 86 G CA -0.555 44.543 45.100 -0.003 0.000 0.986 86 G HN 0.576 nan 8.290 nan 0.000 0.494 87 R N 0.109 120.608 120.500 -0.002 0.000 2.127 87 R HA -0.141 4.198 4.340 -0.002 0.000 0.238 87 R C 2.422 178.724 176.300 0.002 0.000 1.134 87 R CA 1.425 57.524 56.100 -0.001 0.000 0.975 87 R CB -0.167 30.133 30.300 -0.000 0.000 0.865 87 R HN 0.721 nan 8.270 nan 0.000 0.447 88 N N 1.283 119.988 118.700 0.007 0.000 2.205 88 N HA -0.203 4.536 4.740 -0.002 0.000 0.186 88 N C 1.493 177.009 175.510 0.011 0.000 1.015 88 N CA 1.522 54.579 53.050 0.012 0.000 0.862 88 N CB -0.240 38.258 38.487 0.018 0.000 0.986 88 N HN 0.313 nan 8.380 nan 0.000 0.429 89 L N -0.336 120.891 121.223 0.007 0.000 2.470 89 L HA 0.219 4.558 4.340 -0.002 0.000 0.219 89 L C 2.429 179.296 176.870 -0.005 0.000 1.071 89 L CA -0.001 54.843 54.840 0.006 0.000 0.850 89 L CB -0.150 41.914 42.059 0.008 0.000 1.040 89 L HN -0.010 nan 8.230 nan 0.000 0.475 90 L N 0.324 121.541 121.223 -0.011 0.000 2.083 90 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 90 L C 2.841 179.696 176.870 -0.025 0.000 1.083 90 L CA 1.997 56.823 54.840 -0.024 0.000 0.752 90 L CB -0.952 41.094 42.059 -0.021 0.000 0.899 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.342 111.205 114.554 -0.013 0.000 2.788 91 T HA -0.229 4.120 4.350 -0.002 0.000 0.268 91 T C 1.752 176.447 174.700 -0.008 0.000 1.044 91 T CA 1.040 63.134 62.100 -0.010 0.000 1.139 91 T CB -0.308 68.559 68.868 -0.002 0.000 0.867 91 T HN 0.390 nan 8.240 nan 0.000 0.454 92 Q N 1.002 120.801 119.800 -0.002 0.000 2.167 92 Q HA 0.082 4.421 4.340 -0.002 0.000 0.202 92 Q C 2.350 178.356 176.000 0.010 0.000 0.970 92 Q CA 1.402 57.210 55.803 0.009 0.000 0.855 92 Q CB -0.454 28.294 28.738 0.017 0.000 0.911 92 Q HN 0.857 nan 8.270 nan 0.000 0.438 93 I N -4.054 116.504 120.570 -0.019 0.000 3.812 93 I HA 0.372 4.541 4.170 -0.002 0.000 0.320 93 I C 0.756 176.799 176.117 -0.124 0.000 1.276 93 I CA 0.477 61.736 61.300 -0.068 0.000 1.164 93 I CB 0.084 38.000 38.000 -0.139 0.000 1.009 93 I HN 0.143 nan 8.210 nan 0.000 0.431 94 G N 1.405 110.168 108.800 -0.062 0.000 2.149 94 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.235 94 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.235 94 G C 0.149 175.011 174.900 -0.064 0.000 1.018 94 G CA 0.029 45.099 45.100 -0.049 0.000 0.728 94 G HN 0.584 nan 8.290 nan 0.000 0.508 95 C N 2.121 121.380 119.300 -0.068 0.000 2.514 95 C HA 0.832 5.291 4.460 -0.002 0.000 0.392 95 C C 1.133 176.103 174.990 -0.033 0.000 1.294 95 C CA 0.721 59.702 59.018 -0.061 0.000 1.957 95 C CB -0.298 27.404 27.740 -0.064 0.000 2.541 95 C HN 1.042 nan 8.230 nan 0.000 0.569 96 T N 4.610 119.148 114.554 -0.026 0.000 2.916 96 T HA 0.616 4.965 4.350 -0.002 0.000 0.292 96 T C -0.764 173.937 174.700 0.003 0.000 1.055 96 T CA -0.794 61.299 62.100 -0.012 0.000 1.009 96 T CB 1.043 69.901 68.868 -0.015 0.000 1.118 96 T HN 0.611 nan 8.240 nan 0.000 0.497 97 L N 1.941 123.179 121.223 0.024 0.000 2.312 97 L HA 0.568 4.907 4.340 -0.002 0.000 0.281 97 L C -0.420 176.496 176.870 0.077 0.000 1.070 97 L CA -0.768 54.112 54.840 0.067 0.000 0.805 97 L CB 1.005 43.130 42.059 0.111 0.000 1.174 97 L HN 0.753 nan 8.230 nan 0.000 0.434 98 N N 2.990 121.758 118.700 0.114 0.000 2.310 98 N HA 0.724 5.463 4.740 -0.002 0.000 0.292 98 N C -1.221 174.409 175.510 0.200 0.000 1.049 98 N CA -0.504 52.581 53.050 0.059 0.000 0.849 98 N CB 2.012 40.504 38.487 0.009 0.000 1.532 98 N HN 0.401 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574