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 2nzh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVIDDFEKL DIRTGTIVKA EEFPEARVPA IKLVIDFGTE IGIKQSSAQI DATA SEQUENCE TKRYKPEGLI NKQVIAVVNF PPRRIAGFKS EVLVLGGIPG QGDVVLLQPD DATA SEQUENCE QPVPNGTKIG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 A N 0.637 123.470 122.820 0.022 0.000 1.972 2 A HA 0.206 4.527 4.320 0.001 0.000 0.219 2 A C 1.922 179.530 177.584 0.040 0.000 1.169 2 A CA 2.422 54.475 52.037 0.027 0.000 0.635 2 A CB -0.639 18.374 19.000 0.022 0.000 0.810 2 A HN 1.943 nan 8.150 nan 0.000 0.446 3 V N 0.230 120.167 119.914 0.039 0.000 2.343 3 V HA -0.282 3.839 4.120 0.001 0.000 0.247 3 V C 2.411 178.556 176.094 0.085 0.000 1.051 3 V CA 2.047 64.379 62.300 0.053 0.000 1.036 3 V CB -0.686 31.156 31.823 0.031 0.000 0.654 3 V HN 0.595 nan 8.190 nan 0.000 0.451 4 I N 0.353 120.965 120.570 0.068 0.000 2.127 4 I HA -0.306 3.865 4.170 0.001 0.000 0.241 4 I C 2.357 178.554 176.117 0.133 0.000 1.075 4 I CA 2.303 63.662 61.300 0.098 0.000 1.334 4 I CB -0.502 37.534 38.000 0.060 0.000 1.040 4 I HN 0.362 nan 8.210 nan 0.000 0.405 5 D N 0.803 121.254 120.400 0.084 0.000 2.144 5 D HA -0.208 4.433 4.640 0.001 0.000 0.199 5 D C 1.761 178.101 176.300 0.068 0.000 0.984 5 D CA 1.338 55.377 54.000 0.065 0.000 0.834 5 D CB -0.013 40.809 40.800 0.038 0.000 0.955 5 D HN 0.242 nan 8.370 nan 0.000 0.465 6 D N -0.584 119.864 120.400 0.081 0.000 2.117 6 D HA -0.181 4.459 4.640 0.001 0.000 0.197 6 D C 1.802 178.166 176.300 0.106 0.000 0.987 6 D CA 0.588 54.635 54.000 0.078 0.000 0.829 6 D CB -0.522 40.328 40.800 0.083 0.000 0.961 6 D HN 0.295 nan 8.370 nan 0.000 0.460 7 F N 2.000 121.960 119.950 0.017 0.000 2.134 7 F HA -0.137 4.391 4.527 0.001 0.000 0.299 7 F C 2.099 177.909 175.800 0.016 0.000 1.097 7 F CA 1.395 59.407 58.000 0.020 0.000 1.264 7 F CB -0.100 38.911 39.000 0.017 0.000 1.001 7 F HN -0.103 nan 8.300 nan 0.000 0.479 8 E N 0.041 120.259 120.200 0.029 0.000 2.265 8 E HA -0.215 4.136 4.350 0.001 0.000 0.196 8 E C 1.898 178.434 176.600 -0.107 0.000 0.996 8 E CA 1.051 57.415 56.400 -0.059 0.000 0.832 8 E CB -0.183 29.544 29.700 0.044 0.000 0.756 8 E HN 0.514 nan 8.360 nan 0.000 0.491 9 K N 0.409 120.759 120.400 -0.083 0.000 2.288 9 K HA 0.004 4.325 4.320 0.001 0.000 0.201 9 K C 0.657 177.188 176.600 -0.115 0.000 1.048 9 K CA 0.391 56.631 56.287 -0.079 0.000 0.956 9 K CB 0.061 32.533 32.500 -0.046 0.000 0.746 9 K HN 0.094 nan 8.250 nan 0.000 0.461 10 L N 1.761 122.871 121.223 -0.188 0.000 2.349 10 L HA 0.109 4.450 4.340 0.001 0.000 0.275 10 L C -0.040 176.702 176.870 -0.214 0.000 1.115 10 L CA -0.449 54.278 54.840 -0.188 0.000 0.820 10 L CB 0.450 42.368 42.059 -0.236 0.000 1.135 10 L HN -0.019 nan 8.230 nan 0.000 0.445 11 D N 4.263 124.581 120.400 -0.136 0.000 2.485 11 D HA 0.369 5.010 4.640 0.001 0.000 0.229 11 D C -0.479 175.749 176.300 -0.120 0.000 1.101 11 D CA -0.260 53.663 54.000 -0.129 0.000 0.906 11 D CB 0.474 41.211 40.800 -0.106 0.000 1.019 11 D HN 0.244 nan 8.370 nan 0.000 0.516 12 I N 4.282 124.780 120.570 -0.120 0.000 2.321 12 I HA 0.399 4.570 4.170 0.001 0.000 0.291 12 I C 0.633 176.736 176.117 -0.023 0.000 0.998 12 I CA -0.658 60.601 61.300 -0.068 0.000 1.227 12 I CB 0.875 38.849 38.000 -0.044 0.000 1.368 12 I HN 0.003 nan 8.210 nan 0.000 0.466 13 R N 3.048 123.551 120.500 0.005 0.000 2.837 13 R HA 0.514 4.855 4.340 0.001 0.000 0.271 13 R C -0.526 175.899 176.300 0.209 0.000 0.993 13 R CA -0.827 55.326 56.100 0.088 0.000 0.931 13 R CB 2.085 32.438 30.300 0.088 0.000 1.206 13 R HN 0.665 nan 8.270 nan 0.000 0.474 14 T N -1.555 113.115 114.554 0.193 0.000 2.909 14 T HA 0.688 5.039 4.350 0.001 0.000 0.289 14 T C 0.389 175.185 174.700 0.161 0.000 1.005 14 T CA -0.412 61.782 62.100 0.157 0.000 1.084 14 T CB 1.599 70.511 68.868 0.072 0.000 0.975 14 T HN 0.696 nan 8.240 nan 0.000 0.509 15 G N 0.813 109.566 108.800 -0.079 0.000 2.677 15 G HA2 0.578 4.538 3.960 0.001 0.000 0.291 15 G HA3 0.578 4.538 3.960 0.001 0.000 0.291 15 G C -1.180 173.509 174.900 -0.352 0.000 1.435 15 G CA -0.873 43.945 45.100 -0.470 0.000 0.826 15 G HN 0.809 nan 8.290 nan 0.000 0.491 16 T N 1.343 115.696 114.554 -0.335 0.000 2.779 16 T HA 0.417 4.768 4.350 0.001 0.000 0.280 16 T C 0.544 175.113 174.700 -0.218 0.000 0.987 16 T CA -0.184 61.792 62.100 -0.206 0.000 0.966 16 T CB 1.040 69.830 68.868 -0.130 0.000 0.933 16 T HN 0.391 nan 8.240 nan 0.000 0.442 17 I N 3.982 124.454 120.570 -0.164 0.000 2.664 17 I HA -0.004 4.167 4.170 0.001 0.000 0.284 17 I C 1.535 177.600 176.117 -0.087 0.000 1.154 17 I CA 0.092 61.319 61.300 -0.122 0.000 1.402 17 I CB 0.520 38.464 38.000 -0.094 0.000 1.395 17 I HN 0.533 nan 8.210 nan 0.000 0.545 18 V N 2.334 122.202 119.914 -0.076 0.000 3.621 18 V HA 0.312 4.433 4.120 0.001 0.000 0.263 18 V C 0.580 176.653 176.094 -0.035 0.000 1.272 18 V CA 0.287 62.556 62.300 -0.052 0.000 1.080 18 V CB -0.159 31.634 31.823 -0.049 0.000 0.816 18 V HN 0.707 nan 8.190 nan 0.000 0.451 19 K N 0.484 120.864 120.400 -0.033 0.000 2.498 19 K HA 0.817 5.138 4.320 0.001 0.000 0.254 19 K C -1.447 175.136 176.600 -0.028 0.000 0.933 19 K CA 0.011 56.284 56.287 -0.023 0.000 0.806 19 K CB 2.454 34.947 32.500 -0.011 0.000 1.301 19 K HN 0.424 nan 8.250 nan 0.000 0.432 20 A N 2.702 125.503 122.820 -0.032 0.000 2.488 20 A HA 0.528 4.849 4.320 0.001 0.000 0.298 20 A C -1.679 175.877 177.584 -0.047 0.000 1.044 20 A CA -0.574 51.438 52.037 -0.042 0.000 0.693 20 A CB 1.681 20.661 19.000 -0.034 0.000 1.272 20 A HN 0.733 nan 8.150 nan 0.000 0.402 21 E N 1.671 121.827 120.200 -0.073 0.000 2.308 21 E HA 0.329 4.680 4.350 0.001 0.000 0.275 21 E C -0.887 175.677 176.600 -0.059 0.000 0.890 21 E CA -0.629 55.728 56.400 -0.073 0.000 0.754 21 E CB 1.281 30.913 29.700 -0.114 0.000 1.207 21 E HN 0.654 nan 8.360 nan 0.000 0.426 22 E N 2.241 122.434 120.200 -0.012 0.000 2.502 22 E HA -0.043 4.308 4.350 0.001 0.000 0.261 22 E C -0.584 176.072 176.600 0.094 0.000 0.974 22 E CA 0.576 56.996 56.400 0.033 0.000 0.936 22 E CB 0.356 30.076 29.700 0.032 0.000 0.926 22 E HN 0.320 nan 8.360 nan 0.000 0.459 23 F N 5.954 125.846 119.950 -0.096 0.000 2.523 23 F HA 0.272 4.800 4.527 0.000 0.000 0.322 23 F C -1.920 173.840 175.800 -0.066 0.000 1.361 23 F CA -2.883 55.048 58.000 -0.113 0.000 1.151 23 F CB 0.849 39.731 39.000 -0.195 0.000 1.391 23 F HN 0.212 nan 8.300 nan 0.000 0.566 24 P HA -0.120 nan 4.420 nan 0.000 0.223 24 P C 0.681 177.910 177.300 -0.118 0.000 1.151 24 P CA 1.140 64.219 63.100 -0.036 0.000 0.787 24 P CB 0.445 32.150 31.700 0.009 0.000 0.788 25 E N 0.379 120.510 120.200 -0.115 0.000 2.347 25 E HA 0.083 4.434 4.350 0.001 0.000 0.196 25 E C 1.161 177.550 176.600 -0.352 0.000 1.008 25 E CA 0.229 56.548 56.400 -0.134 0.000 0.852 25 E CB -0.723 29.023 29.700 0.077 0.000 0.783 25 E HN 0.260 nan 8.360 nan 0.000 0.505 26 A N 0.914 123.257 122.820 -0.795 0.000 2.445 26 A HA 0.077 4.398 4.320 0.001 0.000 0.242 26 A C 1.285 178.673 177.584 -0.327 0.000 1.075 26 A CA -0.086 51.517 52.037 -0.724 0.000 0.777 26 A CB 0.381 18.757 19.000 -1.039 0.000 1.013 26 A HN 0.172 nan 8.150 nan 0.000 0.493 27 R N 0.752 121.130 120.500 -0.203 0.000 2.113 27 R HA -0.114 4.227 4.340 0.001 0.000 0.244 27 R C -0.005 176.234 176.300 -0.102 0.000 1.142 27 R CA 1.842 57.875 56.100 -0.113 0.000 0.953 27 R CB -0.229 30.031 30.300 -0.067 0.000 0.860 27 R HN 0.536 nan 8.270 nan 0.000 0.438 28 V N 2.645 122.493 119.914 -0.110 0.000 2.398 28 V HA 0.283 4.403 4.120 0.001 0.000 0.286 28 V C -2.203 173.816 176.094 -0.126 0.000 1.026 28 V CA -2.166 60.082 62.300 -0.087 0.000 0.868 28 V CB 1.489 33.282 31.823 -0.051 0.000 0.982 28 V HN 0.210 nan 8.190 nan 0.000 0.443 29 P HA 0.276 nan 4.420 nan 0.000 0.265 29 P C -0.440 176.812 177.300 -0.080 0.000 1.187 29 P CA 0.440 63.474 63.100 -0.109 0.000 0.766 29 P CB 0.578 32.245 31.700 -0.054 0.000 0.820 30 A N 2.880 125.655 122.820 -0.074 0.000 2.552 30 A HA 0.809 5.129 4.320 0.001 0.000 0.288 30 A C -1.215 176.419 177.584 0.084 0.000 1.193 30 A CA -0.682 51.361 52.037 0.009 0.000 0.713 30 A CB 1.108 20.118 19.000 0.018 0.000 1.305 30 A HN 0.415 nan 8.150 nan 0.000 0.424 31 I N 0.811 121.422 120.570 0.068 0.000 2.436 31 I HA 0.291 4.461 4.170 0.001 0.000 0.289 31 I C -0.387 175.701 176.117 -0.049 0.000 1.010 31 I CA -0.561 60.754 61.300 0.025 0.000 1.098 31 I CB 2.142 40.143 38.000 0.002 0.000 1.266 31 I HN 0.570 nan 8.210 nan 0.000 0.434 32 K N 6.717 126.988 120.400 -0.214 0.000 2.339 32 K HA 0.507 4.828 4.320 0.001 0.000 0.286 32 K C -1.022 175.477 176.600 -0.169 0.000 1.050 32 K CA -0.108 55.903 56.287 -0.460 0.000 0.956 32 K CB 0.760 32.715 32.500 -0.907 0.000 0.990 32 K HN 0.426 nan 8.250 nan 0.000 0.475 33 L N 2.830 124.039 121.223 -0.022 0.000 2.346 33 L HA 0.490 4.831 4.340 0.001 0.000 0.274 33 L C -0.683 176.249 176.870 0.102 0.000 1.007 33 L CA -1.304 53.553 54.840 0.028 0.000 0.818 33 L CB 1.935 44.006 42.059 0.020 0.000 1.284 33 L HN 0.262 nan 8.230 nan 0.000 0.424 34 V N 4.218 124.160 119.914 0.046 0.000 2.409 34 V HA 0.492 4.613 4.120 0.001 0.000 0.291 34 V C -0.164 175.915 176.094 -0.026 0.000 1.020 34 V CA -0.270 62.057 62.300 0.045 0.000 0.848 34 V CB 1.799 33.644 31.823 0.036 0.000 0.990 34 V HN 0.492 nan 8.190 nan 0.000 0.430 35 I N 3.544 124.086 120.570 -0.046 0.000 2.465 35 I HA 0.412 4.583 4.170 0.001 0.000 0.291 35 I C -0.585 175.353 176.117 -0.300 0.000 1.014 35 I CA -0.521 60.631 61.300 -0.247 0.000 1.093 35 I CB 2.101 39.846 38.000 -0.426 0.000 1.267 35 I HN 0.464 nan 8.210 nan 0.000 0.431 36 D N 5.500 125.705 120.400 -0.325 0.000 2.347 36 D HA 0.206 4.846 4.640 0.001 0.000 0.235 36 D C -0.109 175.992 176.300 -0.332 0.000 1.149 36 D CA -0.010 53.861 54.000 -0.215 0.000 0.850 36 D CB 0.546 41.273 40.800 -0.123 0.000 1.061 36 D HN 0.268 nan 8.370 nan 0.000 0.487 37 F N 2.443 122.391 119.950 -0.003 0.000 2.645 37 F HA 0.356 4.884 4.527 0.001 0.000 0.300 37 F C 1.622 177.420 175.800 -0.003 0.000 1.115 37 F CA 0.487 58.485 58.000 -0.003 0.000 1.355 37 F CB 0.108 39.106 39.000 -0.004 0.000 1.026 37 F HN 0.600 nan 8.300 nan 0.000 0.536 38 G N -0.066 108.792 108.800 0.097 0.000 2.660 38 G HA2 -0.248 3.713 3.960 0.001 0.000 0.247 38 G HA3 -0.248 3.713 3.960 0.001 0.000 0.247 38 G C 0.687 175.624 174.900 0.062 0.000 1.328 38 G CA -0.266 44.873 45.100 0.066 0.000 0.884 38 G HN 0.043 nan 8.290 nan 0.000 0.531 39 T N 1.119 115.698 114.554 0.042 0.000 2.777 39 T HA -0.058 4.293 4.350 0.001 0.000 0.266 39 T C 2.264 176.983 174.700 0.032 0.000 1.040 39 T CA 2.347 64.466 62.100 0.031 0.000 1.141 39 T CB -0.286 68.594 68.868 0.020 0.000 0.868 39 T HN 0.730 nan 8.240 nan 0.000 0.444 40 E N 1.213 121.433 120.200 0.034 0.000 2.008 40 E HA -0.069 4.281 4.350 0.001 0.000 0.191 40 E C 2.198 178.814 176.600 0.027 0.000 0.986 40 E CA 1.145 57.560 56.400 0.024 0.000 0.807 40 E CB -0.705 29.005 29.700 0.016 0.000 0.766 40 E HN 0.456 nan 8.360 nan 0.000 0.450 41 I N 1.369 121.965 120.570 0.044 0.000 2.315 41 I HA -0.029 4.142 4.170 0.001 0.000 0.248 41 I C 1.678 177.840 176.117 0.074 0.000 1.117 41 I CA 1.184 62.507 61.300 0.040 0.000 1.404 41 I CB -0.779 37.242 38.000 0.034 0.000 1.071 41 I HN 0.450 nan 8.210 nan 0.000 0.419 42 G N 1.035 109.898 108.800 0.105 0.000 2.642 42 G HA2 -0.218 3.743 3.960 0.001 0.000 0.231 42 G HA3 -0.218 3.743 3.960 0.001 0.000 0.231 42 G C -0.206 174.785 174.900 0.152 0.000 1.338 42 G CA -0.650 44.508 45.100 0.097 0.000 0.883 42 G HN 0.046 nan 8.290 nan 0.000 0.570 43 I N 1.495 122.124 120.570 0.099 0.000 2.496 43 I HA 0.380 4.551 4.170 0.001 0.000 0.285 43 I C 0.548 176.747 176.117 0.136 0.000 1.080 43 I CA 0.140 61.498 61.300 0.097 0.000 1.404 43 I CB 0.929 38.954 38.000 0.042 0.000 1.403 43 I HN 0.373 nan 8.210 nan 0.000 0.539 44 K N 5.851 126.377 120.400 0.208 0.000 2.426 44 K HA 0.457 4.778 4.320 0.001 0.000 0.251 44 K C -0.630 176.074 176.600 0.173 0.000 0.941 44 K CA -0.833 55.579 56.287 0.207 0.000 0.808 44 K CB 2.445 35.133 32.500 0.313 0.000 1.265 44 K HN 0.491 nan 8.250 nan 0.000 0.432 45 Q N 0.552 120.413 119.800 0.101 0.000 2.235 45 Q HA 0.426 4.767 4.340 0.001 0.000 0.250 45 Q C -0.615 175.492 176.000 0.178 0.000 0.909 45 Q CA -0.333 55.542 55.803 0.120 0.000 0.910 45 Q CB 1.841 30.515 28.738 -0.107 0.000 1.223 45 Q HN 0.480 nan 8.270 nan 0.000 0.432 46 S N 0.721 116.607 115.700 0.310 0.000 2.546 46 S HA 0.443 4.914 4.470 0.001 0.000 0.274 46 S C -1.470 173.369 174.600 0.397 0.000 1.121 46 S CA -0.576 57.809 58.200 0.308 0.000 0.887 46 S CB 1.915 65.226 63.200 0.186 0.000 1.094 46 S HN 0.472 nan 8.310 nan 0.000 0.474 47 S N 2.211 118.144 115.700 0.389 0.000 2.437 47 S HA 0.798 5.269 4.470 0.001 0.000 0.305 47 S C -0.524 174.161 174.600 0.142 0.000 1.109 47 S CA -0.325 58.030 58.200 0.258 0.000 1.099 47 S CB 0.660 64.097 63.200 0.395 0.000 1.004 47 S HN 1.032 nan 8.310 nan 0.000 0.475 48 A N 4.227 127.093 122.820 0.077 0.000 2.371 48 A HA 0.551 4.872 4.320 0.001 0.000 0.311 48 A C -0.423 177.177 177.584 0.026 0.000 1.068 48 A CA -0.704 51.352 52.037 0.032 0.000 0.744 48 A CB 1.133 20.125 19.000 -0.013 0.000 1.239 48 A HN 0.814 nan 8.150 nan 0.000 0.435 49 Q N 1.796 121.608 119.800 0.019 0.000 3.181 49 Q HA 0.261 4.602 4.340 0.001 0.000 0.293 49 Q C 0.211 176.235 176.000 0.040 0.000 1.406 49 Q CA 0.149 55.963 55.803 0.020 0.000 1.026 49 Q CB -0.483 28.262 28.738 0.011 0.000 1.630 49 Q HN 0.713 nan 8.270 nan 0.000 0.553 50 I N -3.005 117.597 120.570 0.053 0.000 3.707 50 I HA 0.198 4.369 4.170 0.001 0.000 0.330 50 I C 1.229 177.457 176.117 0.184 0.000 1.572 50 I CA -0.263 61.114 61.300 0.129 0.000 1.104 50 I CB 0.253 38.268 38.000 0.025 0.000 1.240 50 I HN 0.081 nan 8.210 nan 0.000 0.475 51 T N -2.172 112.442 114.554 0.101 0.000 2.995 51 T HA -0.077 4.274 4.350 0.001 0.000 0.269 51 T C 1.675 176.414 174.700 0.066 0.000 1.091 51 T CA 1.123 63.271 62.100 0.080 0.000 1.128 51 T CB -0.067 68.824 68.868 0.038 0.000 0.891 51 T HN 0.507 nan 8.240 nan 0.000 0.492 52 K N 1.046 121.482 120.400 0.060 0.000 2.026 52 K HA -0.037 4.284 4.320 0.001 0.000 0.208 52 K C 2.460 179.043 176.600 -0.029 0.000 1.048 52 K CA 1.135 57.432 56.287 0.016 0.000 0.929 52 K CB 0.027 32.535 32.500 0.013 0.000 0.713 52 K HN 0.304 nan 8.250 nan 0.000 0.439 53 R N -1.539 118.923 120.500 -0.063 0.000 2.307 53 R HA 0.125 4.466 4.340 0.001 0.000 0.200 53 R C -0.205 175.816 176.300 -0.465 0.000 0.893 53 R CA 0.002 55.908 56.100 -0.322 0.000 1.042 53 R CB 0.605 30.575 30.300 -0.549 0.000 1.059 53 R HN 0.091 nan 8.270 nan 0.000 0.530 54 Y N 1.361 121.659 120.300 -0.003 0.000 2.485 54 Y HA 0.322 4.873 4.550 0.001 0.000 0.345 54 Y C -0.107 175.790 175.900 -0.005 0.000 0.998 54 Y CA -1.207 56.890 58.100 -0.004 0.000 1.059 54 Y CB 1.505 39.963 38.460 -0.003 0.000 1.234 54 Y HN -0.201 nan 8.280 nan 0.000 0.461 55 K N 1.381 121.873 120.400 0.153 0.000 2.318 55 K HA 0.576 4.897 4.320 0.001 0.000 0.249 55 K C -2.864 173.781 176.600 0.075 0.000 0.942 55 K CA -2.004 54.335 56.287 0.088 0.000 0.808 55 K CB 2.475 35.003 32.500 0.046 0.000 1.189 55 K HN 0.161 nan 8.250 nan 0.000 0.428 56 P HA -0.230 nan 4.420 nan 0.000 0.215 56 P C 0.314 177.624 177.300 0.016 0.000 1.163 56 P CA 1.585 64.697 63.100 0.019 0.000 0.894 56 P CB 0.155 31.858 31.700 0.004 0.000 0.791 57 E N -1.098 119.112 120.200 0.017 0.000 2.209 57 E HA -0.101 4.250 4.350 0.001 0.000 0.196 57 E C 2.095 178.707 176.600 0.020 0.000 0.993 57 E CA 1.485 57.892 56.400 0.013 0.000 0.819 57 E CB -1.265 28.441 29.700 0.010 0.000 0.745 57 E HN 0.296 nan 8.360 nan 0.000 0.477 58 G N -0.583 108.240 108.800 0.038 0.000 2.880 58 G HA2 -0.009 3.952 3.960 0.001 0.000 0.209 58 G HA3 -0.009 3.952 3.960 0.001 0.000 0.209 58 G C 1.237 176.175 174.900 0.063 0.000 1.157 58 G CA -0.047 45.085 45.100 0.054 0.000 0.779 58 G HN 0.160 nan 8.290 nan 0.000 0.539 59 L N 0.794 122.041 121.223 0.040 0.000 2.354 59 L HA 0.245 4.586 4.340 0.001 0.000 0.212 59 L C 0.553 177.410 176.870 -0.021 0.000 1.091 59 L CA -0.319 54.522 54.840 0.000 0.000 0.828 59 L CB -0.071 41.969 42.059 -0.033 0.000 0.973 59 L HN 0.014 nan 8.230 nan 0.000 0.461 60 I N 2.394 122.955 120.570 -0.014 0.000 2.821 60 I HA -0.142 4.029 4.170 0.001 0.000 0.294 60 I C 0.715 176.818 176.117 -0.023 0.000 1.210 60 I CA 0.808 62.094 61.300 -0.023 0.000 1.430 60 I CB -0.490 37.500 38.000 -0.016 0.000 1.356 60 I HN 0.467 nan 8.210 nan 0.000 0.563 61 N N 2.266 120.944 118.700 -0.036 0.000 2.965 61 N HA -0.197 4.543 4.740 0.001 0.000 0.232 61 N C 0.415 175.904 175.510 -0.036 0.000 0.913 61 N CA 0.861 53.889 53.050 -0.035 0.000 0.981 61 N CB -0.751 37.723 38.487 -0.022 0.000 1.077 61 N HN 0.679 nan 8.380 nan 0.000 0.589 62 K N 1.785 122.161 120.400 -0.039 0.000 2.368 62 K HA 0.117 4.438 4.320 0.001 0.000 0.282 62 K C 0.060 176.624 176.600 -0.060 0.000 1.035 62 K CA 0.103 56.367 56.287 -0.038 0.000 0.973 62 K CB 0.471 32.949 32.500 -0.037 0.000 0.957 62 K HN 0.096 nan 8.250 nan 0.000 0.474 63 Q N 2.736 122.508 119.800 -0.046 0.000 2.288 63 Q HA 0.189 4.530 4.340 0.001 0.000 0.258 63 Q C -0.170 175.803 176.000 -0.047 0.000 0.957 63 Q CA -0.617 55.153 55.803 -0.054 0.000 0.919 63 Q CB 1.322 30.041 28.738 -0.031 0.000 1.185 63 Q HN 0.452 nan 8.270 nan 0.000 0.408 64 V N -0.181 119.697 119.914 -0.061 0.000 3.166 64 V HA 0.640 4.761 4.120 0.001 0.000 0.317 64 V C -0.490 175.622 176.094 0.030 0.000 1.136 64 V CA -1.104 61.178 62.300 -0.031 0.000 1.035 64 V CB 1.865 33.656 31.823 -0.053 0.000 1.110 64 V HN 0.529 nan 8.190 nan 0.000 0.450 65 I N 1.623 122.226 120.570 0.054 0.000 2.436 65 I HA 0.860 5.031 4.170 0.001 0.000 0.289 65 I C 0.119 176.296 176.117 0.099 0.000 1.010 65 I CA -0.455 60.900 61.300 0.092 0.000 1.098 65 I CB 0.965 39.000 38.000 0.058 0.000 1.266 65 I HN 1.099 nan 8.210 nan 0.000 0.434 66 A N 5.737 128.641 122.820 0.140 0.000 2.515 66 A HA 0.720 5.041 4.320 0.001 0.000 0.298 66 A C -0.978 176.577 177.584 -0.048 0.000 1.059 66 A CA -0.560 51.513 52.037 0.061 0.000 0.698 66 A CB 1.726 20.834 19.000 0.182 0.000 1.289 66 A HN 0.341 nan 8.150 nan 0.000 0.404 67 V N 3.096 122.957 119.914 -0.088 0.000 2.405 67 V HA 0.187 4.308 4.120 0.001 0.000 0.264 67 V C 1.420 177.458 176.094 -0.094 0.000 1.048 67 V CA 0.519 62.777 62.300 -0.070 0.000 0.966 67 V CB 0.667 32.488 31.823 -0.004 0.000 1.015 67 V HN 1.114 nan 8.190 nan 0.000 0.477 68 V N 1.975 121.783 119.914 -0.177 0.000 3.608 68 V HA 0.086 4.207 4.120 0.001 0.000 0.269 68 V C 1.314 177.331 176.094 -0.128 0.000 1.245 68 V CA 1.017 63.152 62.300 -0.275 0.000 1.138 68 V CB -0.452 31.060 31.823 -0.518 0.000 0.841 68 V HN 0.900 nan 8.190 nan 0.000 0.451 69 N N -0.841 117.830 118.700 -0.049 0.000 2.238 69 N HA 0.135 4.876 4.740 0.001 0.000 0.222 69 N C -0.135 175.389 175.510 0.024 0.000 1.133 69 N CA -0.634 52.398 53.050 -0.029 0.000 0.854 69 N CB -0.277 38.176 38.487 -0.056 0.000 1.041 69 N HN 0.452 nan 8.380 nan 0.000 0.510 70 F N 2.717 122.617 119.950 -0.084 0.000 2.578 70 F HA 0.259 4.787 4.527 0.001 0.000 0.376 70 F C -1.631 174.140 175.800 -0.048 0.000 1.085 70 F CA -1.451 56.516 58.000 -0.055 0.000 1.260 70 F CB 0.391 39.366 39.000 -0.041 0.000 1.095 70 F HN 0.004 nan 8.300 nan 0.000 0.573 71 P HA 0.104 nan 4.420 nan 0.000 0.269 71 P C -2.534 174.778 177.300 0.020 0.000 1.215 71 P CA -0.928 62.124 63.100 -0.080 0.000 0.780 71 P CB -0.128 31.486 31.700 -0.144 0.000 0.898 72 P HA 0.188 nan 4.420 nan 0.000 0.268 72 P C -0.531 176.800 177.300 0.051 0.000 1.205 72 P CA 0.110 63.229 63.100 0.032 0.000 0.771 72 P CB 0.640 32.333 31.700 -0.011 0.000 0.858 73 R N 2.056 122.607 120.500 0.085 0.000 2.637 73 R HA 0.462 4.803 4.340 0.001 0.000 0.291 73 R C 0.197 176.551 176.300 0.091 0.000 0.963 73 R CA -0.576 55.581 56.100 0.095 0.000 0.901 73 R CB 1.547 31.932 30.300 0.141 0.000 1.160 73 R HN 0.384 nan 8.270 nan 0.000 0.457 74 R N 3.105 123.656 120.500 0.086 0.000 2.295 74 R HA 0.493 4.834 4.340 0.001 0.000 0.324 74 R C -0.556 175.833 176.300 0.149 0.000 0.968 74 R CA -0.530 55.630 56.100 0.099 0.000 0.837 74 R CB 1.156 31.492 30.300 0.060 0.000 1.133 74 R HN 0.451 nan 8.270 nan 0.000 0.450 75 I N 1.964 122.683 120.570 0.249 0.000 2.410 75 I HA 0.235 4.406 4.170 0.001 0.000 0.286 75 I C 0.307 176.650 176.117 0.377 0.000 1.009 75 I CA -0.280 61.180 61.300 0.267 0.000 1.111 75 I CB 2.031 40.211 38.000 0.300 0.000 1.262 75 I HN 0.825 nan 8.210 nan 0.000 0.443 76 A N 5.003 127.957 122.820 0.222 0.000 2.511 76 A HA -0.017 4.304 4.320 0.001 0.000 0.297 76 A C 1.468 179.271 177.584 0.365 0.000 1.476 76 A CA 1.016 53.197 52.037 0.240 0.000 0.757 76 A CB -1.779 17.283 19.000 0.104 0.000 1.072 76 A HN 1.920 nan 8.150 nan 0.000 0.413 77 G N -2.799 106.153 108.800 0.253 0.000 2.159 77 G HA2 -0.102 3.859 3.960 0.001 0.000 0.256 77 G HA3 -0.102 3.859 3.960 0.001 0.000 0.256 77 G C 0.030 175.063 174.900 0.221 0.000 0.977 77 G CA 0.610 45.831 45.100 0.202 0.000 0.652 77 G HN 2.212 nan 8.290 nan 0.000 0.531 78 F N 0.869 120.885 119.950 0.110 0.000 2.529 78 F HA 0.683 5.211 4.527 0.002 0.000 0.320 78 F C -0.013 175.821 175.800 0.056 0.000 1.118 78 F CA -1.463 56.548 58.000 0.018 0.000 0.915 78 F CB 1.526 40.438 39.000 -0.147 0.000 1.161 78 F HN 0.035 nan 8.300 nan 0.000 0.445 79 K N 4.704 124.697 120.400 -0.679 0.000 2.263 79 K HA 0.316 4.637 4.320 0.001 0.000 0.282 79 K C -0.731 175.529 176.600 -0.567 0.000 1.089 79 K CA -0.208 55.800 56.287 -0.465 0.000 0.907 79 K CB 0.806 33.123 32.500 -0.305 0.000 1.148 79 K HN 0.567 nan 8.250 nan 0.000 0.470 80 S N 3.920 119.533 115.700 -0.144 0.000 2.399 80 S HA 0.116 4.587 4.470 0.001 0.000 0.301 80 S C 0.322 174.937 174.600 0.024 0.000 1.093 80 S CA -0.534 57.689 58.200 0.038 0.000 1.077 80 S CB 0.620 63.958 63.200 0.228 0.000 0.980 80 S HN 0.772 nan 8.310 nan 0.000 0.494 81 E N 2.740 122.941 120.200 0.001 0.000 2.340 81 E HA 0.085 4.436 4.350 0.001 0.000 0.194 81 E C 0.498 177.122 176.600 0.041 0.000 0.996 81 E CA 0.240 56.645 56.400 0.009 0.000 0.869 81 E CB 0.497 30.185 29.700 -0.019 0.000 0.835 81 E HN 0.607 nan 8.360 nan 0.000 0.493 82 V N -1.116 118.834 119.914 0.059 0.000 3.078 82 V HA 0.474 4.595 4.120 0.001 0.000 0.311 82 V C -1.050 175.045 176.094 0.001 0.000 1.138 82 V CA -1.417 60.895 62.300 0.021 0.000 1.007 82 V CB 2.047 33.836 31.823 -0.057 0.000 1.045 82 V HN -0.026 nan 8.190 nan 0.000 0.432 83 L N 3.497 124.647 121.223 -0.122 0.000 2.259 83 L HA 0.596 4.936 4.340 0.001 0.000 0.288 83 L C -0.210 176.572 176.870 -0.147 0.000 1.051 83 L CA 0.014 54.688 54.840 -0.277 0.000 0.824 83 L CB 0.958 42.520 42.059 -0.829 0.000 1.206 83 L HN 0.662 nan 8.230 nan 0.000 0.429 84 V N 6.740 126.619 119.914 -0.060 0.000 2.479 84 V HA 0.124 4.245 4.120 0.001 0.000 0.281 84 V C 0.569 176.630 176.094 -0.054 0.000 1.031 84 V CA -0.222 62.066 62.300 -0.018 0.000 1.038 84 V CB 0.568 32.392 31.823 0.002 0.000 0.981 84 V HN 0.569 nan 8.190 nan 0.000 0.478 85 L N 5.153 126.353 121.223 -0.037 0.000 2.326 85 L HA 0.764 5.105 4.340 0.001 0.000 0.278 85 L C 0.762 177.622 176.870 -0.016 0.000 1.092 85 L CA 0.191 55.011 54.840 -0.033 0.000 0.810 85 L CB 1.055 43.107 42.059 -0.012 0.000 1.153 85 L HN 0.779 nan 8.230 nan 0.000 0.439 86 G N 0.935 109.730 108.800 -0.008 0.000 2.690 86 G HA2 0.560 4.521 3.960 0.001 0.000 0.291 86 G HA3 0.560 4.521 3.960 0.001 0.000 0.291 86 G C -0.867 174.046 174.900 0.022 0.000 1.403 86 G CA -0.586 44.521 45.100 0.013 0.000 0.864 86 G HN 0.716 nan 8.290 nan 0.000 0.480 87 G N -0.895 107.926 108.800 0.035 0.000 2.432 87 G HA2 0.489 4.450 3.960 0.001 0.000 0.257 87 G HA3 0.489 4.450 3.960 0.001 0.000 0.257 87 G C -0.250 174.671 174.900 0.035 0.000 1.238 87 G CA -0.402 44.718 45.100 0.033 0.000 0.838 87 G HN 0.573 nan 8.290 nan 0.000 0.547 88 I N 3.807 124.393 120.570 0.026 0.000 2.503 88 I HA 0.220 4.390 4.170 0.001 0.000 0.277 88 I C -1.309 174.820 176.117 0.021 0.000 1.078 88 I CA -1.500 59.815 61.300 0.025 0.000 1.184 88 I CB 2.071 40.083 38.000 0.020 0.000 1.353 88 I HN 0.403 nan 8.210 nan 0.000 0.490 89 P HA 0.199 nan 4.420 nan 0.000 0.236 89 P C 0.552 177.859 177.300 0.011 0.000 1.177 89 P CA 0.465 63.574 63.100 0.015 0.000 0.773 89 P CB 0.676 32.384 31.700 0.014 0.000 0.878 90 G N -0.762 108.046 108.800 0.012 0.000 2.576 90 G HA2 0.298 4.259 3.960 0.001 0.000 0.290 90 G HA3 0.298 4.259 3.960 0.001 0.000 0.290 90 G C -1.762 173.144 174.900 0.010 0.000 1.442 90 G CA -0.589 44.516 45.100 0.009 0.000 0.792 90 G HN -0.057 nan 8.290 nan 0.000 0.491 91 Q N 0.037 119.842 119.800 0.007 0.000 2.339 91 Q HA 0.409 4.750 4.340 0.001 0.000 0.308 91 Q C 1.411 177.415 176.000 0.007 0.000 1.097 91 Q CA 2.281 58.088 55.803 0.006 0.000 1.007 91 Q CB 0.064 28.804 28.738 0.003 0.000 1.051 91 Q HN 2.272 nan 8.270 nan 0.000 0.381 92 G N 3.316 112.122 108.800 0.009 0.000 2.179 92 G HA2 -0.263 3.698 3.960 0.001 0.000 0.260 92 G HA3 -0.263 3.698 3.960 0.001 0.000 0.260 92 G C -0.265 174.647 174.900 0.019 0.000 0.977 92 G CA 0.128 45.234 45.100 0.010 0.000 0.641 92 G HN 0.697 nan 8.290 nan 0.000 0.533 93 D N -0.001 120.413 120.400 0.022 0.000 2.256 93 D HA 0.655 5.296 4.640 0.001 0.000 0.246 93 D C -0.309 176.020 176.300 0.048 0.000 1.042 93 D CA -0.358 53.661 54.000 0.032 0.000 0.841 93 D CB 1.901 42.712 40.800 0.019 0.000 1.223 93 D HN 0.231 nan 8.370 nan 0.000 0.470 94 V N 3.194 123.158 119.914 0.083 0.000 2.760 94 V HA 0.419 4.539 4.120 0.001 0.000 0.309 94 V C -0.445 175.761 176.094 0.186 0.000 1.077 94 V CA -0.848 61.516 62.300 0.107 0.000 0.910 94 V CB 2.223 34.100 31.823 0.091 0.000 1.008 94 V HN 0.392 nan 8.190 nan 0.000 0.424 95 V N 5.569 125.573 119.914 0.149 0.000 2.378 95 V HA 0.424 4.545 4.120 0.001 0.000 0.288 95 V C 0.039 176.225 176.094 0.154 0.000 1.016 95 V CA -0.535 61.886 62.300 0.201 0.000 0.840 95 V CB 1.623 33.514 31.823 0.112 0.000 0.994 95 V HN 0.665 nan 8.190 nan 0.000 0.431 96 L N 5.426 126.752 121.223 0.172 0.000 2.490 96 L HA 0.218 4.559 4.340 0.001 0.000 0.274 96 L C 0.229 177.124 176.870 0.042 0.000 1.201 96 L CA 0.065 54.913 54.840 0.014 0.000 0.869 96 L CB 0.337 42.302 42.059 -0.156 0.000 1.123 96 L HN 0.427 nan 8.230 nan 0.000 0.484 97 L N 3.554 124.789 121.223 0.019 0.000 2.453 97 L HA 0.272 4.613 4.340 0.001 0.000 0.261 97 L C 0.114 176.996 176.870 0.020 0.000 1.179 97 L CA -0.141 54.715 54.840 0.027 0.000 0.813 97 L CB 0.894 42.969 42.059 0.027 0.000 1.110 97 L HN 0.710 nan 8.230 nan 0.000 0.466 98 Q N 1.101 120.917 119.800 0.027 0.000 2.482 98 Q HA 0.558 4.899 4.340 0.001 0.000 0.286 98 Q C -2.853 173.162 176.000 0.025 0.000 1.007 98 Q CA -1.812 54.004 55.803 0.021 0.000 0.801 98 Q CB 1.578 30.329 28.738 0.022 0.000 1.455 98 Q HN 0.297 nan 8.270 nan 0.000 0.398 99 P HA 0.047 nan 4.420 nan 0.000 0.271 99 P C -0.286 177.026 177.300 0.021 0.000 1.218 99 P CA 0.011 63.125 63.100 0.024 0.000 0.780 99 P CB 0.685 32.399 31.700 0.023 0.000 0.901 100 D N 0.587 120.999 120.400 0.020 0.000 2.347 100 D HA -0.104 4.537 4.640 0.001 0.000 0.215 100 D C -0.017 176.292 176.300 0.015 0.000 0.976 100 D CA 1.104 55.115 54.000 0.018 0.000 0.884 100 D CB 0.166 40.976 40.800 0.017 0.000 0.915 100 D HN 0.487 nan 8.370 nan 0.000 0.526 101 Q N 0.073 119.882 119.800 0.014 0.000 2.389 101 Q HA 0.458 4.799 4.340 0.001 0.000 0.277 101 Q C -2.708 173.298 176.000 0.011 0.000 1.082 101 Q CA -2.349 53.461 55.803 0.011 0.000 0.810 101 Q CB 2.276 31.020 28.738 0.011 0.000 1.374 101 Q HN -0.048 nan 8.270 nan 0.000 0.422 102 P HA -0.020 nan 4.420 nan 0.000 0.264 102 P C -0.861 176.443 177.300 0.007 0.000 1.183 102 P CA 0.068 63.170 63.100 0.005 0.000 0.763 102 P CB 0.377 32.078 31.700 0.002 0.000 0.807 103 V N 0.961 120.880 119.914 0.008 0.000 3.040 103 V HA 0.699 4.819 4.120 0.001 0.000 0.312 103 V C -2.766 173.333 176.094 0.009 0.000 1.115 103 V CA -3.193 59.115 62.300 0.012 0.000 0.998 103 V CB 1.400 33.235 31.823 0.020 0.000 1.042 103 V HN 0.213 nan 8.190 nan 0.000 0.433 104 P HA 0.159 nan 4.420 nan 0.000 0.266 104 P C -0.503 176.808 177.300 0.018 0.000 1.195 104 P CA 0.093 63.200 63.100 0.012 0.000 0.768 104 P CB 0.133 31.842 31.700 0.016 0.000 0.838 105 N N 1.886 120.591 118.700 0.008 0.000 2.357 105 N HA 0.158 4.899 4.740 0.001 0.000 0.257 105 N C 1.568 177.118 175.510 0.066 0.000 1.250 105 N CA 1.692 54.751 53.050 0.015 0.000 0.862 105 N CB -0.198 38.279 38.487 -0.017 0.000 1.066 105 N HN 0.755 nan 8.380 nan 0.000 0.468 106 G N 0.938 109.817 108.800 0.132 0.000 2.176 106 G HA2 -0.292 3.668 3.960 0.001 0.000 0.253 106 G HA3 -0.292 3.668 3.960 0.001 0.000 0.253 106 G C 0.207 175.161 174.900 0.089 0.000 0.979 106 G CA 0.330 45.515 45.100 0.143 0.000 0.641 106 G HN 0.629 nan 8.290 nan 0.000 0.530 107 T N 1.762 116.361 114.554 0.075 0.000 2.908 107 T HA 0.339 4.690 4.350 0.001 0.000 0.301 107 T C 0.742 175.476 174.700 0.057 0.000 1.019 107 T CA 0.621 62.754 62.100 0.055 0.000 1.152 107 T CB 0.694 69.590 68.868 0.046 0.000 0.966 107 T HN 0.417 nan 8.240 nan 0.000 0.540 108 K N 2.526 122.950 120.400 0.041 0.000 2.174 108 K HA 0.385 4.706 4.320 0.001 0.000 0.275 108 K C -0.260 176.366 176.600 0.044 0.000 1.015 108 K CA -0.702 55.604 56.287 0.032 0.000 0.933 108 K CB 0.721 33.231 32.500 0.016 0.000 1.025 108 K HN 0.335 nan 8.250 nan 0.000 0.463 109 I N 1.609 122.207 120.570 0.046 0.000 2.440 109 I HA 0.389 4.560 4.170 0.001 0.000 0.294 109 I C 0.703 176.894 176.117 0.122 0.000 0.995 109 I CA 0.499 61.849 61.300 0.084 0.000 1.306 109 I CB 1.460 39.517 38.000 0.096 0.000 1.407 109 I HN 0.756 nan 8.210 nan 0.000 0.501 110 G N 0.000 108.903 108.800 0.172 0.000 5.446 110 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 110 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 110 G CA 0.000 45.249 45.100 0.249 0.000 0.502 110 G HN 0.000 nan 8.290 nan 0.000 0.925