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 3mxe_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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 0.946 120.757 119.800 0.018 0.000 2.257 2 Q HA 0.660 5.001 4.340 0.001 0.000 0.255 2 Q C -0.954 175.063 176.000 0.027 0.000 0.920 2 Q CA -0.620 55.195 55.803 0.020 0.000 0.927 2 Q CB 0.863 29.620 28.738 0.032 0.000 1.229 2 Q HN 0.395 nan 8.270 nan 0.000 0.433 3 I N 3.864 124.446 120.570 0.019 0.000 2.418 3 I HA 0.273 4.444 4.170 0.001 0.000 0.287 3 I C 0.302 176.433 176.117 0.023 0.000 1.008 3 I CA -0.796 60.519 61.300 0.024 0.000 1.104 3 I CB 1.895 39.898 38.000 0.005 0.000 1.264 3 I HN 0.716 nan 8.210 nan 0.000 0.438 4 T N 3.460 118.052 114.554 0.062 0.000 2.824 4 T HA 0.541 4.891 4.350 0.001 0.000 0.277 4 T C 0.373 175.064 174.700 -0.016 0.000 0.975 4 T CA -0.588 61.542 62.100 0.050 0.000 0.966 4 T CB 1.508 70.544 68.868 0.280 0.000 1.054 4 T HN 0.503 nan 8.240 nan 0.000 0.533 5 L N -0.288 120.811 121.223 -0.207 0.000 3.168 5 L HA 0.281 4.622 4.340 0.001 0.000 0.277 5 L C 1.418 178.136 176.870 -0.253 0.000 1.245 5 L CA -0.564 54.139 54.840 -0.229 0.000 1.035 5 L CB 0.063 41.950 42.059 -0.288 0.000 1.399 5 L HN 0.714 nan 8.230 nan 0.000 0.580 6 W N 1.921 123.215 121.300 -0.010 0.000 2.519 6 W HA -0.016 4.645 4.660 0.002 0.000 0.266 6 W C 1.205 177.718 176.519 -0.010 0.000 1.253 6 W CA 0.617 57.956 57.345 -0.010 0.000 1.274 6 W CB -0.065 29.391 29.460 -0.007 0.000 1.114 6 W HN 0.111 nan 8.180 nan 0.000 0.596 7 K N 0.785 121.284 120.400 0.165 0.000 2.340 7 K HA 0.532 4.853 4.320 0.001 0.000 0.244 7 K C -0.033 176.588 176.600 0.036 0.000 0.973 7 K CA -0.948 55.394 56.287 0.090 0.000 0.828 7 K CB 0.609 33.163 32.500 0.089 0.000 1.226 7 K HN -0.050 nan 8.250 nan 0.000 0.437 8 R N 2.171 122.683 120.500 0.020 0.000 2.538 8 R HA 0.067 4.407 4.340 0.001 0.000 0.282 8 R C -1.815 174.486 176.300 0.003 0.000 1.009 8 R CA -1.070 55.030 56.100 0.001 0.000 1.063 8 R CB 0.344 30.643 30.300 -0.001 0.000 0.945 8 R HN 0.502 nan 8.270 nan 0.000 0.414 9 P HA 0.017 nan 4.420 nan 0.000 0.235 9 P C -0.737 176.559 177.300 -0.006 0.000 1.765 9 P CA 0.283 63.378 63.100 -0.007 0.000 1.034 9 P CB 0.040 31.727 31.700 -0.020 0.000 1.984 10 L N 2.288 123.511 121.223 0.000 0.000 2.292 10 L HA 0.440 4.781 4.340 0.001 0.000 0.284 10 L C 0.787 177.659 176.870 0.003 0.000 1.065 10 L CA -0.711 54.129 54.840 -0.000 0.000 0.806 10 L CB 1.474 43.534 42.059 0.002 0.000 1.175 10 L HN 0.081 nan 8.230 nan 0.000 0.431 11 V N -0.688 119.226 119.914 0.001 0.000 3.078 11 V HA 0.579 4.700 4.120 0.001 0.000 0.311 11 V C -0.115 175.983 176.094 0.005 0.000 1.138 11 V CA -0.663 61.640 62.300 0.005 0.000 1.007 11 V CB 1.873 33.699 31.823 0.005 0.000 1.045 11 V HN 0.618 nan 8.190 nan 0.000 0.432 12 T N 4.880 119.439 114.554 0.009 0.000 2.832 12 T HA 0.625 4.975 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 0.174 62.278 62.100 0.007 0.000 1.107 12 T CB 0.354 69.228 68.868 0.009 0.000 0.916 12 T HN 0.951 nan 8.240 nan 0.000 0.517 13 I N 0.548 121.121 120.570 0.004 0.000 2.693 13 I HA 0.759 4.930 4.170 0.001 0.000 0.303 13 I C -0.337 175.780 176.117 0.000 0.000 1.025 13 I CA -1.455 59.849 61.300 0.005 0.000 1.086 13 I CB 2.064 40.065 38.000 0.001 0.000 1.268 13 I HN 0.436 nan 8.210 nan 0.000 0.440 14 R N 5.747 126.248 120.500 0.001 0.000 2.393 14 R HA 0.743 5.084 4.340 0.001 0.000 0.315 14 R C -1.878 174.416 176.300 -0.010 0.000 0.952 14 R CA -0.637 55.460 56.100 -0.005 0.000 0.842 14 R CB 1.690 31.989 30.300 -0.002 0.000 1.163 14 R HN 0.949 nan 8.270 nan 0.000 0.450 15 I N 3.680 124.239 120.570 -0.019 0.000 2.548 15 I HA 0.343 4.513 4.170 0.001 0.000 0.287 15 I C 0.303 176.399 176.117 -0.036 0.000 1.103 15 I CA 0.035 61.318 61.300 -0.028 0.000 1.049 15 I CB 1.874 39.851 38.000 -0.037 0.000 1.232 15 I HN 0.945 nan 8.210 nan 0.000 0.429 16 G N 4.748 113.527 108.800 -0.035 0.000 2.283 16 G HA2 -0.164 3.797 3.960 0.001 0.000 0.280 16 G HA3 -0.164 3.797 3.960 0.001 0.000 0.280 16 G C 1.040 175.924 174.900 -0.027 0.000 1.029 16 G CA 0.507 45.586 45.100 -0.036 0.000 0.840 16 G HN 2.059 nan 8.290 nan 0.000 0.505 17 G N -2.329 106.459 108.800 -0.020 0.000 2.189 17 G HA2 -0.216 3.744 3.960 0.001 0.000 0.267 17 G HA3 -0.216 3.744 3.960 0.001 0.000 0.267 17 G C 0.273 175.163 174.900 -0.017 0.000 0.975 17 G CA 1.166 46.257 45.100 -0.016 0.000 0.644 17 G HN 1.205 nan 8.290 nan 0.000 0.537 18 Q N -0.272 119.516 119.800 -0.021 0.000 2.274 18 Q HA 0.702 5.042 4.340 0.001 0.000 0.260 18 Q C 0.331 176.321 176.000 -0.018 0.000 0.974 18 Q CA -0.513 55.278 55.803 -0.021 0.000 0.876 18 Q CB 1.808 30.529 28.738 -0.029 0.000 1.297 18 Q HN 0.418 nan 8.270 nan 0.000 0.446 19 L N 1.863 123.077 121.223 -0.014 0.000 2.295 19 L HA 0.540 4.881 4.340 0.001 0.000 0.285 19 L C 0.121 176.983 176.870 -0.012 0.000 1.035 19 L CA -0.420 54.414 54.840 -0.011 0.000 0.806 19 L CB 0.979 43.034 42.059 -0.007 0.000 1.214 19 L HN 0.341 nan 8.230 nan 0.000 0.426 20 K N 2.136 122.529 120.400 -0.012 0.000 2.477 20 K HA 0.455 4.775 4.320 0.001 0.000 0.255 20 K C -1.206 175.388 176.600 -0.009 0.000 0.952 20 K CA -1.021 55.258 56.287 -0.013 0.000 0.826 20 K CB 2.561 35.050 32.500 -0.019 0.000 1.331 20 K HN 0.344 nan 8.250 nan 0.000 0.437 21 E N 0.973 121.168 120.200 -0.009 0.000 2.249 21 E HA 0.551 4.901 4.350 0.001 0.000 0.280 21 E C -0.939 175.655 176.600 -0.009 0.000 1.016 21 E CA -0.426 55.970 56.400 -0.006 0.000 0.830 21 E CB 1.860 31.557 29.700 -0.005 0.000 1.081 21 E HN 0.666 nan 8.360 nan 0.000 0.395 22 A N 2.411 125.227 122.820 -0.007 0.000 2.587 22 A HA 0.555 4.876 4.320 0.001 0.000 0.293 22 A C -1.522 176.056 177.584 -0.010 0.000 1.087 22 A CA -0.724 51.307 52.037 -0.010 0.000 0.692 22 A CB 1.257 20.251 19.000 -0.010 0.000 1.291 22 A HN 0.413 nan 8.150 nan 0.000 0.407 23 L N 1.620 122.835 121.223 -0.013 0.000 2.282 23 L HA 0.560 4.901 4.340 0.001 0.000 0.288 23 L C -0.735 176.124 176.870 -0.018 0.000 1.033 23 L CA -0.293 54.538 54.840 -0.015 0.000 0.807 23 L CB 0.749 42.797 42.059 -0.018 0.000 1.209 23 L HN 0.592 nan 8.230 nan 0.000 0.423 24 L N 5.031 126.243 121.223 -0.019 0.000 2.433 24 L HA 0.252 4.593 4.340 0.001 0.000 0.275 24 L C -0.352 176.502 176.870 -0.027 0.000 1.128 24 L CA 0.080 54.906 54.840 -0.023 0.000 0.875 24 L CB 0.232 42.275 42.059 -0.026 0.000 1.171 24 L HN 0.602 nan 8.230 nan 0.000 0.463 25 D N 1.984 122.368 120.400 -0.026 0.000 2.404 25 D HA 0.085 4.726 4.640 0.001 0.000 0.267 25 D C 1.215 177.499 176.300 -0.027 0.000 1.194 25 D CA -0.346 53.637 54.000 -0.028 0.000 0.910 25 D CB 1.244 42.028 40.800 -0.027 0.000 1.090 25 D HN 0.600 nan 8.370 nan 0.000 0.511 26 T N -0.589 113.947 114.554 -0.029 0.000 2.929 26 T HA -0.043 4.307 4.350 0.001 0.000 0.271 26 T C 1.758 176.443 174.700 -0.025 0.000 1.085 26 T CA 0.910 62.995 62.100 -0.025 0.000 1.125 26 T CB -0.054 68.799 68.868 -0.025 0.000 0.874 26 T HN 0.280 nan 8.240 nan 0.000 0.494 27 G N 0.691 109.473 108.800 -0.031 0.000 3.026 27 G HA2 0.479 4.440 3.960 0.001 0.000 0.208 27 G HA3 0.479 4.440 3.960 0.001 0.000 0.208 27 G C 0.364 175.246 174.900 -0.030 0.000 1.169 27 G CA 0.033 45.114 45.100 -0.031 0.000 0.788 27 G HN 0.856 nan 8.290 nan 0.000 0.533 28 A N 0.237 123.041 122.820 -0.027 0.000 2.287 28 A HA 0.551 4.872 4.320 0.001 0.000 0.317 28 A C 0.568 178.141 177.584 -0.018 0.000 1.220 28 A CA -0.515 51.506 52.037 -0.026 0.000 0.835 28 A CB 1.048 20.032 19.000 -0.027 0.000 1.180 28 A HN 0.022 nan 8.150 nan 0.000 0.500 29 D N 0.905 121.294 120.400 -0.017 0.000 2.117 29 D HA -0.049 4.592 4.640 0.001 0.000 0.197 29 D C -0.022 176.276 176.300 -0.004 0.000 0.987 29 D CA 1.708 55.703 54.000 -0.009 0.000 0.829 29 D CB 0.240 41.036 40.800 -0.007 0.000 0.961 29 D HN 0.608 nan 8.370 nan 0.000 0.460 30 D N -1.046 119.351 120.400 -0.006 0.000 2.423 30 D HA 0.287 4.928 4.640 0.001 0.000 0.235 30 D C -0.462 175.837 176.300 -0.001 0.000 1.011 30 D CA -0.372 53.629 54.000 0.002 0.000 0.963 30 D CB 1.551 42.354 40.800 0.005 0.000 1.349 30 D HN -0.284 nan 8.370 nan 0.000 0.508 31 T N 0.525 115.084 114.554 0.008 0.000 2.767 31 T HA 0.469 4.819 4.350 0.001 0.000 0.288 31 T C -0.254 174.451 174.700 0.008 0.000 0.963 31 T CA -0.449 61.654 62.100 0.006 0.000 1.019 31 T CB 0.720 69.594 68.868 0.010 0.000 0.923 31 T HN 0.025 nan 8.240 nan 0.000 0.468 32 V N 5.694 125.607 119.914 -0.002 0.000 2.443 32 V HA 0.483 4.604 4.120 0.001 0.000 0.293 32 V C -0.383 175.705 176.094 -0.010 0.000 1.021 32 V CA -0.850 61.448 62.300 -0.004 0.000 0.848 32 V CB 1.367 33.182 31.823 -0.013 0.000 0.998 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 L N 3.198 124.415 121.223 -0.010 0.000 2.334 33 L HA 0.594 4.935 4.340 0.001 0.000 0.273 33 L C 0.550 177.404 176.870 -0.026 0.000 1.013 33 L CA -0.729 54.098 54.840 -0.021 0.000 0.816 33 L CB 2.034 44.076 42.059 -0.029 0.000 1.278 33 L HN 0.601 nan 8.230 nan 0.000 0.431 34 E N 1.494 121.677 120.200 -0.029 0.000 2.442 34 E HA 0.012 4.363 4.350 0.001 0.000 0.260 34 E C -0.479 176.096 176.600 -0.042 0.000 1.148 34 E CA -0.428 55.952 56.400 -0.032 0.000 0.976 34 E CB 0.487 30.170 29.700 -0.029 0.000 0.967 34 E HN 0.368 nan 8.360 nan 0.000 0.454 35 E N 1.598 121.772 120.200 -0.043 0.000 2.558 35 E HA -0.033 4.318 4.350 0.001 0.000 0.255 35 E C 0.095 176.658 176.600 -0.061 0.000 0.968 35 E CA 0.902 57.269 56.400 -0.055 0.000 0.939 35 E CB 0.156 29.826 29.700 -0.050 0.000 0.921 35 E HN 0.391 nan 8.360 nan 0.000 0.477 36 M N 0.801 120.351 119.600 -0.082 0.000 2.773 36 M HA 0.399 4.880 4.480 0.001 0.000 0.270 36 M C -1.399 174.828 176.300 -0.122 0.000 1.238 36 M CA -0.877 54.368 55.300 -0.092 0.000 0.832 36 M CB 1.618 34.159 32.600 -0.099 0.000 1.672 36 M HN -0.000 nan 8.290 nan 0.000 0.480 37 N N 0.870 119.502 118.700 -0.114 0.000 2.426 37 N HA 0.715 5.456 4.740 0.001 0.000 0.275 37 N C -1.618 173.775 175.510 -0.195 0.000 1.019 37 N CA -0.482 52.496 53.050 -0.121 0.000 0.941 37 N CB 1.499 39.949 38.487 -0.061 0.000 1.123 37 N HN 0.419 nan 8.380 nan 0.000 0.486 38 L N 2.845 123.875 121.223 -0.321 0.000 2.370 38 L HA 0.644 4.984 4.340 0.001 0.000 0.266 38 L C -2.065 174.707 176.870 -0.162 0.000 1.002 38 L CA -1.912 52.683 54.840 -0.408 0.000 0.818 38 L CB 1.972 43.467 42.059 -0.941 0.000 1.325 38 L HN 0.383 nan 8.230 nan 0.000 0.418 39 P HA 0.505 nan 4.420 nan 0.000 0.276 39 P C -0.118 177.319 177.300 0.229 0.000 1.252 39 P CA 0.061 63.219 63.100 0.097 0.000 0.802 39 P CB 1.177 32.909 31.700 0.053 0.000 1.035 40 G N -1.679 107.264 108.800 0.238 0.000 2.710 40 G HA2 0.297 4.258 3.960 0.001 0.000 0.668 40 G HA3 0.297 4.258 3.960 0.001 0.000 0.668 40 G C -0.323 174.749 174.900 0.287 0.000 1.320 40 G CA -0.288 44.948 45.100 0.227 0.000 0.860 40 G HN 0.694 nan 8.290 nan 0.000 0.538 41 K N -0.050 120.431 120.400 0.136 0.000 2.319 41 K HA 0.620 4.941 4.320 0.001 0.000 0.265 41 K C 0.569 177.175 176.600 0.009 0.000 1.000 41 K CA 1.005 57.285 56.287 -0.013 0.000 0.943 41 K CB 0.353 32.803 32.500 -0.084 0.000 0.950 41 K HN 1.872 nan 8.250 nan 0.000 0.485 42 W N -0.071 121.086 121.300 -0.239 0.000 3.029 42 W HA 0.624 5.284 4.660 0.001 0.000 0.339 42 W C -0.784 175.578 176.519 -0.262 0.000 1.198 42 W CA -1.127 55.934 57.345 -0.473 0.000 1.148 42 W CB 0.883 29.712 29.460 -1.052 0.000 1.451 42 W HN 0.733 nan 8.180 nan 0.000 0.564 43 K N 0.871 121.294 120.400 0.039 0.000 2.371 43 K HA 0.616 4.937 4.320 0.001 0.000 0.251 43 K C -2.894 173.843 176.600 0.227 0.000 0.934 43 K CA -1.942 54.340 56.287 -0.010 0.000 0.798 43 K CB 2.328 34.799 32.500 -0.048 0.000 1.204 43 K HN -0.102 nan 8.250 nan 0.000 0.427 44 P HA 0.092 nan 4.420 nan 0.000 0.271 44 P C -1.264 176.114 177.300 0.129 0.000 1.216 44 P CA -0.215 63.037 63.100 0.252 0.000 0.771 44 P CB 0.723 32.536 31.700 0.188 0.000 0.864 45 K N 2.542 123.012 120.400 0.116 0.000 2.512 45 K HA 0.620 4.941 4.320 0.001 0.000 0.263 45 K C -1.220 175.434 176.600 0.090 0.000 0.966 45 K CA -0.765 55.573 56.287 0.086 0.000 0.851 45 K CB 1.593 34.136 32.500 0.073 0.000 1.395 45 K HN 0.353 nan 8.250 nan 0.000 0.440 46 M N 4.544 124.206 119.600 0.104 0.000 2.456 46 M HA 0.509 4.990 4.480 0.001 0.000 0.324 46 M C -0.558 175.842 176.300 0.166 0.000 1.124 46 M CA -0.962 54.427 55.300 0.148 0.000 0.959 46 M CB 1.720 34.432 32.600 0.186 0.000 1.692 46 M HN 0.569 nan 8.290 nan 0.000 0.444 47 I N -1.071 119.568 120.570 0.116 0.000 2.828 47 I HA 0.983 5.154 4.170 0.001 0.000 0.302 47 I C -0.533 175.369 176.117 -0.359 0.000 1.101 47 I CA -0.858 60.425 61.300 -0.027 0.000 1.031 47 I CB 2.326 40.295 38.000 -0.050 0.000 1.231 47 I HN 0.676 nan 8.210 nan 0.000 0.427 48 G N 2.206 110.546 108.800 -0.767 0.000 2.416 48 G HA2 0.693 4.654 3.960 0.001 0.000 0.324 48 G HA3 0.693 4.654 3.960 0.001 0.000 0.324 48 G C -0.504 174.029 174.900 -0.612 0.000 1.194 48 G CA -0.503 43.723 45.100 -1.456 0.000 0.922 48 G HN 1.082 nan 8.290 nan 0.000 0.467 49 G N 0.510 109.047 108.800 -0.438 0.000 3.217 49 G HA2 0.420 4.381 3.960 0.001 0.000 0.213 49 G HA3 0.420 4.381 3.960 0.001 0.000 0.213 49 G C 0.860 175.663 174.900 -0.161 0.000 1.294 49 G CA -0.639 44.327 45.100 -0.224 0.000 0.987 49 G HN 0.589 nan 8.290 nan 0.000 0.584 50 I N 0.028 120.541 120.570 -0.096 0.000 2.493 50 I HA 0.013 4.183 4.170 0.001 0.000 0.254 50 I C 2.110 178.204 176.117 -0.038 0.000 1.160 50 I CA 1.546 62.812 61.300 -0.058 0.000 1.445 50 I CB 0.142 38.117 38.000 -0.042 0.000 1.086 50 I HN 0.474 nan 8.210 nan 0.000 0.433 51 G N -0.257 108.517 108.800 -0.042 0.000 3.159 51 G HA2 0.502 4.463 3.960 0.001 0.000 0.232 51 G HA3 0.502 4.463 3.960 0.001 0.000 0.232 51 G C 0.458 175.365 174.900 0.012 0.000 1.116 51 G CA 0.439 45.532 45.100 -0.013 0.000 0.767 51 G HN 0.636 nan 8.290 nan 0.000 0.547 52 G N -0.719 108.080 108.800 -0.002 0.000 2.293 52 G HA2 0.185 4.145 3.960 0.001 0.000 0.282 52 G HA3 0.185 4.145 3.960 0.001 0.000 0.282 52 G C -1.391 173.503 174.900 -0.010 0.000 1.299 52 G CA -1.118 44.046 45.100 0.107 0.000 1.018 52 G HN 0.154 nan 8.290 nan 0.000 0.478 53 F N 0.850 120.801 119.950 0.002 0.000 2.450 53 F HA 0.813 5.341 4.527 0.000 0.000 0.332 53 F C 1.039 176.841 175.800 0.004 0.000 1.093 53 F CA -0.479 57.523 58.000 0.003 0.000 1.003 53 F CB 1.787 40.790 39.000 0.005 0.000 1.151 53 F HN 0.639 nan 8.300 nan 0.000 0.474 54 I N -0.878 119.760 120.570 0.114 0.000 3.042 54 I HA 0.639 4.810 4.170 0.001 0.000 0.310 54 I C -1.425 174.743 176.117 0.085 0.000 1.117 54 I CA -1.247 60.098 61.300 0.075 0.000 1.003 54 I CB 2.462 40.471 38.000 0.016 0.000 1.228 54 I HN 0.391 nan 8.210 nan 0.000 0.443 55 K N 3.061 123.499 120.400 0.062 0.000 2.156 55 K HA 0.677 4.998 4.320 0.001 0.000 0.271 55 K C -0.710 175.907 176.600 0.028 0.000 0.995 55 K CA -0.700 55.622 56.287 0.058 0.000 0.890 55 K CB 2.092 34.626 32.500 0.056 0.000 1.073 55 K HN 0.580 nan 8.250 nan 0.000 0.454 56 V N -0.666 119.267 119.914 0.031 0.000 3.102 56 V HA 0.582 4.702 4.120 0.001 0.000 0.312 56 V C -0.867 175.225 176.094 -0.003 0.000 1.135 56 V CA -1.371 60.930 62.300 0.001 0.000 1.022 56 V CB 1.935 33.766 31.823 0.013 0.000 1.056 56 V HN 0.671 nan 8.190 nan 0.000 0.436 57 R N 1.494 121.945 120.500 -0.080 0.000 2.338 57 R HA 0.499 4.840 4.340 0.001 0.000 0.317 57 R C -0.723 175.546 176.300 -0.051 0.000 0.968 57 R CA -0.458 55.553 56.100 -0.148 0.000 0.849 57 R CB 1.892 31.795 30.300 -0.663 0.000 1.128 57 R HN 0.892 nan 8.270 nan 0.000 0.448 58 Q N 3.406 123.201 119.800 -0.007 0.000 2.303 58 Q HA 0.217 4.558 4.340 0.001 0.000 0.257 58 Q C -1.458 174.487 176.000 -0.092 0.000 0.941 58 Q CA -0.455 55.357 55.803 0.016 0.000 0.931 58 Q CB 0.748 29.514 28.738 0.047 0.000 1.215 58 Q HN 0.508 nan 8.270 nan 0.000 0.437 59 Y N 2.254 122.620 120.300 0.110 0.000 2.352 59 Y HA 0.327 4.877 4.550 0.001 0.000 0.339 59 Y C -0.222 175.721 175.900 0.071 0.000 0.992 59 Y CA -0.833 57.333 58.100 0.110 0.000 1.100 59 Y CB 1.531 40.039 38.460 0.080 0.000 1.192 59 Y HN 0.565 nan 8.280 nan 0.000 0.458 60 D N 2.942 123.459 120.400 0.196 0.000 2.217 60 D HA 0.176 4.817 4.640 0.001 0.000 0.248 60 D C -0.341 176.027 176.300 0.113 0.000 1.008 60 D CA -0.192 53.882 54.000 0.123 0.000 0.914 60 D CB 1.321 42.169 40.800 0.080 0.000 1.182 60 D HN 0.494 nan 8.370 nan 0.000 0.451 61 Q N 0.334 120.182 119.800 0.080 0.000 2.463 61 Q HA -0.159 4.181 4.340 0.001 0.000 0.299 61 Q C -0.634 175.402 176.000 0.059 0.000 1.353 61 Q CA 0.610 56.449 55.803 0.061 0.000 0.828 61 Q CB -1.256 27.514 28.738 0.053 0.000 1.157 61 Q HN 0.421 nan 8.270 nan 0.000 0.436 62 I N 1.356 121.961 120.570 0.059 0.000 2.331 62 I HA 0.304 4.474 4.170 0.001 0.000 0.292 62 I C -1.882 174.248 176.117 0.022 0.000 0.998 62 I CA -2.490 58.832 61.300 0.037 0.000 1.267 62 I CB 0.949 38.965 38.000 0.027 0.000 1.386 62 I HN -0.124 nan 8.210 nan 0.000 0.476 63 P HA 0.389 nan 4.420 nan 0.000 0.276 63 P C -0.593 176.710 177.300 0.005 0.000 1.235 63 P CA -0.000 63.106 63.100 0.011 0.000 0.772 63 P CB 0.739 32.444 31.700 0.008 0.000 0.871 64 I N 2.167 122.743 120.570 0.010 0.000 2.569 64 I HA 0.285 4.455 4.170 0.001 0.000 0.290 64 I C 0.147 176.275 176.117 0.019 0.000 1.088 64 I CA -0.716 60.589 61.300 0.008 0.000 1.047 64 I CB 2.531 40.535 38.000 0.007 0.000 1.237 64 I HN 0.161 nan 8.210 nan 0.000 0.421 65 E N 6.619 126.830 120.200 0.018 0.000 2.134 65 E HA 0.517 4.868 4.350 0.001 0.000 0.278 65 E C -1.010 175.613 176.600 0.039 0.000 0.959 65 E CA -0.505 55.913 56.400 0.031 0.000 0.783 65 E CB 2.270 31.982 29.700 0.020 0.000 1.095 65 E HN 0.405 nan 8.360 nan 0.000 0.399 66 I N 2.650 123.259 120.570 0.064 0.000 2.359 66 I HA 0.129 4.300 4.170 0.001 0.000 0.284 66 I C -0.046 176.130 176.117 0.099 0.000 1.018 66 I CA -0.661 60.673 61.300 0.056 0.000 1.173 66 I CB 1.066 39.086 38.000 0.034 0.000 1.326 66 I HN 0.722 nan 8.210 nan 0.000 0.462 67 C N 5.178 124.527 119.300 0.081 0.000 4.235 67 C HA -0.164 4.296 4.460 0.001 0.000 0.301 67 C C 1.638 176.734 174.990 0.177 0.000 1.409 67 C CA 0.575 59.660 59.018 0.112 0.000 2.024 67 C CB -2.627 25.179 27.740 0.109 0.000 1.286 67 C HN 1.306 nan 8.230 nan 0.000 0.746 68 G N -1.035 107.823 108.800 0.097 0.000 2.184 68 G HA2 -0.256 3.704 3.960 0.001 0.000 0.264 68 G HA3 -0.256 3.704 3.960 0.001 0.000 0.264 68 G C -0.107 174.764 174.900 -0.049 0.000 0.975 68 G CA 0.625 45.736 45.100 0.020 0.000 0.642 68 G HN 0.900 nan 8.290 nan 0.000 0.536 69 H N 0.983 120.054 119.070 0.002 0.000 2.488 69 H HA 0.587 5.144 4.556 0.001 0.000 0.322 69 H C 0.652 175.981 175.328 0.002 0.000 1.078 69 H CA 0.204 56.254 56.048 0.002 0.000 1.260 69 H CB 1.321 31.085 29.762 0.003 0.000 1.425 69 H HN 0.549 nan 8.280 nan 0.000 0.471 70 K N 1.796 122.243 120.400 0.077 0.000 2.249 70 K HA 0.657 4.978 4.320 0.001 0.000 0.280 70 K C -0.357 176.276 176.600 0.055 0.000 1.033 70 K CA -0.225 56.090 56.287 0.047 0.000 0.946 70 K CB 0.985 33.495 32.500 0.018 0.000 1.005 70 K HN 0.754 nan 8.250 nan 0.000 0.469 71 A N 1.434 124.279 122.820 0.042 0.000 2.423 71 A HA 0.911 5.231 4.320 0.001 0.000 0.304 71 A C -0.903 176.697 177.584 0.027 0.000 1.104 71 A CA -0.729 51.329 52.037 0.035 0.000 0.757 71 A CB 1.039 20.058 19.000 0.032 0.000 1.313 71 A HN 0.742 nan 8.150 nan 0.000 0.423 72 I N 1.111 121.696 120.570 0.026 0.000 2.529 72 I HA 0.618 4.789 4.170 0.001 0.000 0.284 72 I C 0.349 176.484 176.117 0.030 0.000 1.088 72 I CA -0.144 61.172 61.300 0.026 0.000 1.062 72 I CB 1.968 39.983 38.000 0.025 0.000 1.218 72 I HN 0.952 nan 8.210 nan 0.000 0.442 73 G N 3.290 112.110 108.800 0.035 0.000 2.570 73 G HA2 0.409 4.370 3.960 0.001 0.000 0.310 73 G HA3 0.409 4.370 3.960 0.001 0.000 0.310 73 G C -1.279 173.653 174.900 0.053 0.000 1.266 73 G CA -0.402 44.721 45.100 0.039 0.000 0.825 73 G HN 0.273 nan 8.290 nan 0.000 0.483 74 T N 0.345 114.932 114.554 0.054 0.000 2.869 74 T HA 0.537 4.887 4.350 0.001 0.000 0.295 74 T C -0.340 174.404 174.700 0.073 0.000 0.987 74 T CA -0.008 62.136 62.100 0.073 0.000 1.109 74 T CB 1.361 70.266 68.868 0.061 0.000 0.932 74 T HN 0.499 nan 8.240 nan 0.000 0.518 75 V N 4.913 124.893 119.914 0.109 0.000 2.531 75 V HA 0.431 4.552 4.120 0.001 0.000 0.301 75 V C -0.301 175.879 176.094 0.143 0.000 1.034 75 V CA -0.891 61.467 62.300 0.096 0.000 0.865 75 V CB 1.685 33.547 31.823 0.066 0.000 0.995 75 V HN 0.718 nan 8.190 nan 0.000 0.424 76 L N 4.984 126.261 121.223 0.091 0.000 2.307 76 L HA 0.679 5.019 4.340 0.001 0.000 0.282 76 L C -0.621 176.289 176.870 0.067 0.000 1.051 76 L CA -0.752 54.140 54.840 0.085 0.000 0.804 76 L CB 1.801 43.886 42.059 0.044 0.000 1.197 76 L HN 0.335 nan 8.230 nan 0.000 0.431 77 V N 2.250 122.209 119.914 0.074 0.000 2.448 77 V HA 0.928 5.049 4.120 0.001 0.000 0.295 77 V C 0.345 176.425 176.094 -0.022 0.000 1.025 77 V CA -0.190 62.124 62.300 0.023 0.000 0.859 77 V CB 1.307 33.156 31.823 0.042 0.000 0.988 77 V HN 1.016 nan 8.190 nan 0.000 0.431 78 G N 5.363 114.146 108.800 -0.029 0.000 2.341 78 G HA2 0.411 4.371 3.960 0.001 0.000 0.299 78 G HA3 0.411 4.371 3.960 0.001 0.000 0.299 78 G C -3.139 171.744 174.900 -0.028 0.000 1.274 78 G CA -0.496 44.583 45.100 -0.034 0.000 0.853 78 G HN 0.372 nan 8.290 nan 0.000 0.493 79 P HA 0.189 nan 4.420 nan 0.000 0.225 79 P C 0.373 177.661 177.300 -0.020 0.000 1.768 79 P CA 0.235 63.323 63.100 -0.019 0.000 0.943 79 P CB -0.202 31.490 31.700 -0.013 0.000 1.936 80 T N 2.331 116.871 114.554 -0.023 0.000 2.919 80 T HA 0.150 4.500 4.350 0.001 0.000 0.302 80 T C -1.040 173.647 174.700 -0.023 0.000 1.031 80 T CA -1.615 60.470 62.100 -0.026 0.000 1.127 80 T CB 0.440 69.292 68.868 -0.026 0.000 0.952 80 T HN 0.092 nan 8.240 nan 0.000 0.540 81 P HA 0.039 nan 4.420 nan 0.000 0.221 81 P C 0.186 177.475 177.300 -0.019 0.000 1.150 81 P CA 0.778 63.866 63.100 -0.020 0.000 0.800 81 P CB -0.138 31.550 31.700 -0.020 0.000 0.787 82 V N -4.920 114.981 119.914 -0.020 0.000 3.120 82 V HA 0.477 4.598 4.120 0.001 0.000 0.303 82 V C -0.928 175.155 176.094 -0.020 0.000 1.238 82 V CA -1.501 60.788 62.300 -0.019 0.000 1.008 82 V CB 1.428 33.241 31.823 -0.017 0.000 1.064 82 V HN -0.245 nan 8.190 nan 0.000 0.434 83 N N 3.257 121.946 118.700 -0.019 0.000 2.411 83 N HA 0.374 5.115 4.740 0.001 0.000 0.261 83 N C -0.282 175.218 175.510 -0.017 0.000 1.248 83 N CA 0.432 53.471 53.050 -0.019 0.000 0.885 83 N CB 0.618 39.094 38.487 -0.018 0.000 1.062 83 N HN 0.959 nan 8.380 nan 0.000 0.471 84 I N -0.627 119.933 120.570 -0.017 0.000 2.498 84 I HA 0.469 4.640 4.170 0.001 0.000 0.290 84 I C -0.762 175.347 176.117 -0.014 0.000 1.032 84 I CA -0.973 60.316 61.300 -0.018 0.000 1.073 84 I CB 1.636 39.623 38.000 -0.022 0.000 1.251 84 I HN 0.038 nan 8.210 nan 0.000 0.426 85 I N 5.568 126.130 120.570 -0.014 0.000 2.304 85 I HA 0.476 4.647 4.170 0.001 0.000 0.291 85 I C 0.936 177.046 176.117 -0.012 0.000 1.018 85 I CA 0.048 61.341 61.300 -0.011 0.000 1.260 85 I CB 0.560 38.553 38.000 -0.011 0.000 1.390 85 I HN 0.878 nan 8.210 nan 0.000 0.475 86 G N 5.694 114.489 108.800 -0.009 0.000 2.557 86 G HA2 0.401 4.362 3.960 0.001 0.000 0.302 86 G HA3 0.401 4.362 3.960 0.001 0.000 0.302 86 G C 0.850 175.746 174.900 -0.007 0.000 1.311 86 G CA -0.551 44.543 45.100 -0.010 0.000 1.030 86 G HN 0.563 nan 8.290 nan 0.000 0.509 87 R N 0.099 120.595 120.500 -0.007 0.000 2.152 87 R HA -0.134 4.206 4.340 0.001 0.000 0.232 87 R C 2.404 178.704 176.300 0.000 0.000 1.117 87 R CA 1.411 57.508 56.100 -0.005 0.000 0.981 87 R CB -0.151 30.146 30.300 -0.004 0.000 0.870 87 R HN 0.704 nan 8.270 nan 0.000 0.451 88 N N 1.249 119.951 118.700 0.004 0.000 2.149 88 N HA -0.200 4.541 4.740 0.001 0.000 0.188 88 N C 1.537 177.053 175.510 0.010 0.000 1.019 88 N CA 1.525 54.581 53.050 0.009 0.000 0.857 88 N CB -0.293 38.203 38.487 0.014 0.000 0.997 88 N HN 0.300 nan 8.380 nan 0.000 0.426 89 L N -0.256 120.971 121.223 0.008 0.000 2.408 89 L HA 0.222 4.562 4.340 0.001 0.000 0.215 89 L C 2.454 179.325 176.870 0.002 0.000 1.081 89 L CA -0.010 54.835 54.840 0.009 0.000 0.840 89 L CB -0.127 41.938 42.059 0.010 0.000 1.002 89 L HN 0.003 nan 8.230 nan 0.000 0.468 90 L N 0.242 121.461 121.223 -0.006 0.000 2.046 90 L HA -0.193 4.148 4.340 0.001 0.000 0.208 90 L C 2.858 179.719 176.870 -0.015 0.000 1.077 90 L CA 2.017 56.847 54.840 -0.017 0.000 0.747 90 L CB -1.019 41.028 42.059 -0.019 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.432 91 T N -3.111 111.439 114.554 -0.005 0.000 2.720 91 T HA -0.261 4.090 4.350 0.001 0.000 0.268 91 T C 1.768 176.471 174.700 0.004 0.000 1.037 91 T CA 1.193 63.292 62.100 -0.001 0.000 1.144 91 T CB -0.360 68.510 68.868 0.003 0.000 0.864 91 T HN 0.382 nan 8.240 nan 0.000 0.444 92 Q N 1.010 120.816 119.800 0.010 0.000 2.124 92 Q HA 0.039 4.379 4.340 0.001 0.000 0.202 92 Q C 2.456 178.474 176.000 0.030 0.000 0.977 92 Q CA 1.550 57.366 55.803 0.020 0.000 0.850 92 Q CB -0.470 28.283 28.738 0.024 0.000 0.901 92 Q HN 0.861 nan 8.270 nan 0.000 0.429 93 I N -3.691 116.890 120.570 0.017 0.000 3.684 93 I HA 0.300 4.471 4.170 0.001 0.000 0.304 93 I C 0.809 176.908 176.117 -0.032 0.000 1.278 93 I CA 0.649 61.958 61.300 0.014 0.000 1.272 93 I CB -0.131 37.848 38.000 -0.035 0.000 1.029 93 I HN 0.177 nan 8.210 nan 0.000 0.458 94 G N 1.330 110.120 108.800 -0.017 0.000 2.149 94 G HA2 -0.288 3.672 3.960 0.001 0.000 0.235 94 G HA3 -0.288 3.672 3.960 0.001 0.000 0.235 94 G C 0.169 175.045 174.900 -0.040 0.000 1.018 94 G CA 0.025 45.115 45.100 -0.017 0.000 0.728 94 G HN 0.582 nan 8.290 nan 0.000 0.508 95 C N 2.067 121.337 119.300 -0.049 0.000 2.514 95 C HA 0.835 5.296 4.460 0.001 0.000 0.392 95 C C 1.162 176.136 174.990 -0.027 0.000 1.294 95 C CA 0.797 59.783 59.018 -0.052 0.000 1.957 95 C CB -0.283 27.422 27.740 -0.059 0.000 2.541 95 C HN 1.055 nan 8.230 nan 0.000 0.569 96 T N 4.422 118.964 114.554 -0.021 0.000 2.887 96 T HA 0.623 4.974 4.350 0.001 0.000 0.292 96 T C -0.842 173.862 174.700 0.006 0.000 1.087 96 T CA -0.822 61.275 62.100 -0.005 0.000 1.009 96 T CB 1.005 69.870 68.868 -0.005 0.000 1.203 96 T HN 0.596 nan 8.240 nan 0.000 0.518 97 L N 1.936 123.175 121.223 0.028 0.000 2.307 97 L HA 0.556 4.897 4.340 0.001 0.000 0.282 97 L C 0.009 176.935 176.870 0.094 0.000 1.051 97 L CA -0.836 54.043 54.840 0.064 0.000 0.804 97 L CB 0.991 43.104 42.059 0.089 0.000 1.197 97 L HN 0.675 nan 8.230 nan 0.000 0.431 98 N N 3.711 122.482 118.700 0.118 0.000 2.260 98 N HA 0.657 5.398 4.740 0.001 0.000 0.293 98 N C -1.221 174.417 175.510 0.213 0.000 1.058 98 N CA -0.331 52.768 53.050 0.082 0.000 0.824 98 N CB 2.933 41.432 38.487 0.019 0.000 1.551 98 N HN 0.404 nan 8.380 nan 0.000 0.475 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 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574