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 1mhl_1_B DATA FIRST_RESID 1 DATA SEQUENCE cPEQDKYRTI TGMcNNRRSP TLGASNRAFV RWLPAEYEDG FSLPYGWTPG DATA SEQUENCE VKRNGFPVAL ARAVSNEIVR FPTDQLTPDQ ERSLMFMQWG QLLDHDLDFT DATA SEQUENCE PEPA 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.092 174.090 0.004 0.000 1.270 1 c CA 0.000 56.332 56.329 0.005 0.000 1.963 1 c CB 0.000 42.513 42.510 0.005 0.000 2.134 2 P HA 0.071 nan 4.420 nan 0.000 0.261 2 P C 0.731 178.029 177.300 -0.003 0.000 1.183 2 P CA 0.635 63.736 63.100 0.001 0.000 0.761 2 P CB 0.863 32.565 31.700 0.004 0.000 0.785 3 E N 1.245 121.443 120.200 -0.004 0.000 2.333 3 E HA -0.199 4.152 4.350 0.001 0.000 0.200 3 E C 0.417 177.009 176.600 -0.013 0.000 1.010 3 E CA 0.959 57.355 56.400 -0.007 0.000 0.841 3 E CB 0.366 30.062 29.700 -0.006 0.000 0.757 3 E HN 0.547 nan 8.360 nan 0.000 0.508 4 Q N 0.517 120.307 119.800 -0.018 0.000 2.289 4 Q HA 0.159 4.499 4.340 0.001 0.000 0.270 4 Q C -2.150 173.826 176.000 -0.040 0.000 1.038 4 Q CA -0.809 54.975 55.803 -0.030 0.000 0.812 4 Q CB 1.622 30.342 28.738 -0.030 0.000 1.300 4 Q HN 0.019 nan 8.270 nan 0.000 0.427 5 D N 2.577 122.940 120.400 -0.061 0.000 2.891 5 D HA 0.189 4.829 4.640 0.001 0.000 0.224 5 D C -0.446 175.759 176.300 -0.158 0.000 1.321 5 D CA -0.633 53.319 54.000 -0.080 0.000 0.929 5 D CB 1.278 42.059 40.800 -0.031 0.000 1.551 5 D HN 0.484 nan 8.370 nan 0.000 0.574 6 K N 0.575 120.780 120.400 -0.326 0.000 2.379 6 K HA 0.091 4.411 4.320 0.001 0.000 0.194 6 K C -0.339 175.853 176.600 -0.681 0.000 1.031 6 K CA 0.479 56.429 56.287 -0.563 0.000 1.037 6 K CB 0.217 32.214 32.500 -0.840 0.000 0.824 6 K HN 0.381 nan 8.250 nan 0.000 0.516 7 Y N 0.445 120.751 120.300 0.009 0.000 2.570 7 Y HA 0.365 4.915 4.550 0.001 0.000 0.345 7 Y C 0.135 176.040 175.900 0.009 0.000 1.014 7 Y CA -1.511 56.595 58.100 0.010 0.000 1.063 7 Y CB 0.834 39.299 38.460 0.008 0.000 1.272 7 Y HN -0.284 nan 8.280 nan 0.000 0.477 8 R N 0.200 120.809 120.500 0.183 0.000 2.582 8 R HA 0.392 4.732 4.340 0.001 0.000 0.271 8 R C 0.055 176.409 176.300 0.091 0.000 1.078 8 R CA -0.425 55.735 56.100 0.100 0.000 1.127 8 R CB 0.368 30.714 30.300 0.076 0.000 1.038 8 R HN 0.791 nan 8.270 nan 0.000 0.500 9 T N -1.135 113.454 114.554 0.059 0.000 2.788 9 T HA 0.140 4.490 4.350 0.001 0.000 0.287 9 T C 1.542 176.263 174.700 0.034 0.000 1.007 9 T CA -0.832 61.295 62.100 0.046 0.000 1.005 9 T CB 0.648 69.535 68.868 0.031 0.000 1.012 9 T HN 0.303 nan 8.240 nan 0.000 0.530 10 I N 0.519 121.102 120.570 0.021 0.000 2.353 10 I HA -0.094 4.077 4.170 0.001 0.000 0.248 10 I C 2.635 178.756 176.117 0.008 0.000 1.119 10 I CA 1.393 62.699 61.300 0.011 0.000 1.417 10 I CB -1.434 36.567 38.000 0.002 0.000 1.078 10 I HN 0.783 nan 8.210 nan 0.000 0.421 11 T N -0.233 114.326 114.554 0.007 0.000 3.023 11 T HA 0.086 4.436 4.350 0.001 0.000 0.266 11 T C 1.478 176.182 174.700 0.006 0.000 1.093 11 T CA 1.186 63.287 62.100 0.003 0.000 1.129 11 T CB 0.011 68.880 68.868 0.001 0.000 0.899 11 T HN 0.634 nan 8.240 nan 0.000 0.491 12 G N 1.066 109.874 108.800 0.013 0.000 2.217 12 G HA2 -0.274 3.686 3.960 0.001 0.000 0.246 12 G HA3 -0.274 3.686 3.960 0.001 0.000 0.246 12 G C 0.233 175.141 174.900 0.014 0.000 0.990 12 G CA 0.372 45.482 45.100 0.016 0.000 0.627 12 G HN 0.559 nan 8.290 nan 0.000 0.522 13 M N 0.587 120.194 119.600 0.010 0.000 2.250 13 M HA 0.461 4.942 4.480 0.001 0.000 0.325 13 M C 1.676 177.984 176.300 0.013 0.000 1.084 13 M CA 1.324 56.629 55.300 0.009 0.000 1.161 13 M CB 0.295 32.898 32.600 0.005 0.000 1.481 13 M HN 0.945 nan 8.290 nan 0.000 0.449 14 c N 2.229 120.836 118.600 0.012 0.000 4.593 14 c HA -0.184 4.387 4.570 0.001 0.000 0.263 14 c C 1.953 176.051 174.090 0.014 0.000 1.378 14 c CA 0.771 57.108 56.329 0.012 0.000 1.666 14 c CB -3.278 39.239 42.510 0.012 0.000 1.603 14 c HN 1.070 nan 8.230 nan 0.000 0.704 15 N N 1.628 120.338 118.700 0.017 0.000 2.106 15 N HA -0.095 4.646 4.740 0.001 0.000 0.188 15 N C 0.422 175.943 175.510 0.019 0.000 1.029 15 N CA 1.364 54.426 53.050 0.020 0.000 0.848 15 N CB -0.110 38.392 38.487 0.025 0.000 1.007 15 N HN 0.814 nan 8.380 nan 0.000 0.423 16 N N 0.737 119.449 118.700 0.019 0.000 2.437 16 N HA 0.109 4.850 4.740 0.001 0.000 0.259 16 N C 0.457 175.976 175.510 0.014 0.000 0.983 16 N CA -0.179 52.882 53.050 0.019 0.000 0.937 16 N CB 0.911 39.411 38.487 0.022 0.000 1.122 16 N HN 0.133 nan 8.380 nan 0.000 0.499 17 R N 2.295 122.802 120.500 0.012 0.000 2.153 17 R HA 0.096 4.437 4.340 0.001 0.000 0.218 17 R C 1.738 178.043 176.300 0.009 0.000 1.072 17 R CA 0.852 56.958 56.100 0.009 0.000 0.990 17 R CB 0.318 30.622 30.300 0.007 0.000 0.889 17 R HN 0.515 nan 8.270 nan 0.000 0.452 18 R N -0.624 119.883 120.500 0.011 0.000 2.153 18 R HA 0.061 4.401 4.340 0.001 0.000 0.218 18 R C 0.486 176.793 176.300 0.012 0.000 1.072 18 R CA 0.743 56.849 56.100 0.011 0.000 0.990 18 R CB 0.295 30.602 30.300 0.012 0.000 0.889 18 R HN -0.094 nan 8.270 nan 0.000 0.452 19 S N 0.401 116.110 115.700 0.014 0.000 2.279 19 S HA 0.259 4.729 4.470 0.001 0.000 0.176 19 S C -2.197 172.410 174.600 0.013 0.000 1.554 19 S CA -1.414 56.794 58.200 0.014 0.000 1.242 19 S CB 1.247 64.458 63.200 0.018 0.000 1.163 19 S HN -0.031 nan 8.310 nan 0.000 0.449 20 P HA 0.012 nan 4.420 nan 0.000 0.233 20 P C 1.232 178.536 177.300 0.006 0.000 1.167 20 P CA 0.725 63.831 63.100 0.009 0.000 0.770 20 P CB -0.291 31.413 31.700 0.007 0.000 0.837 21 T N -3.687 110.869 114.554 0.004 0.000 3.107 21 T HA 0.113 4.464 4.350 0.001 0.000 0.249 21 T C 0.728 175.427 174.700 -0.001 0.000 1.096 21 T CA -0.259 61.840 62.100 -0.002 0.000 1.012 21 T CB -0.637 68.226 68.868 -0.009 0.000 0.977 21 T HN -0.208 nan 8.240 nan 0.000 0.527 22 L N 2.584 123.813 121.223 0.009 0.000 2.597 22 L HA 0.470 4.810 4.340 0.001 0.000 0.271 22 L C 1.551 178.432 176.870 0.018 0.000 1.157 22 L CA 1.252 56.102 54.840 0.017 0.000 0.928 22 L CB -0.286 41.790 42.059 0.029 0.000 1.216 22 L HN 0.596 nan 8.230 nan 0.000 0.481 23 G N 2.519 111.327 108.800 0.012 0.000 2.213 23 G HA2 -0.190 3.771 3.960 0.001 0.000 0.236 23 G HA3 -0.190 3.771 3.960 0.001 0.000 0.236 23 G C 0.506 175.407 174.900 0.002 0.000 0.991 23 G CA 0.045 45.154 45.100 0.016 0.000 0.629 23 G HN 0.998 nan 8.290 nan 0.000 0.517 24 A N 0.611 123.427 122.820 -0.008 0.000 2.386 24 A HA 0.718 5.038 4.320 0.001 0.000 0.248 24 A C 1.117 178.682 177.584 -0.033 0.000 1.082 24 A CA 0.985 53.014 52.037 -0.014 0.000 0.789 24 A CB 0.321 19.313 19.000 -0.013 0.000 1.025 24 A HN 1.963 nan 8.150 nan 0.000 0.490 25 S N 1.680 117.364 115.700 -0.028 0.000 2.600 25 S HA 0.229 4.700 4.470 0.001 0.000 0.265 25 S C 0.325 174.893 174.600 -0.054 0.000 1.325 25 S CA -0.097 58.079 58.200 -0.039 0.000 1.002 25 S CB 0.149 63.339 63.200 -0.018 0.000 0.921 25 S HN 0.814 nan 8.310 nan 0.000 0.554 26 N N 0.862 119.519 118.700 -0.071 0.000 2.738 26 N HA -0.128 4.612 4.740 0.001 0.000 0.249 26 N C -0.907 174.544 175.510 -0.097 0.000 1.047 26 N CA 0.757 53.761 53.050 -0.078 0.000 0.707 26 N CB -0.812 37.650 38.487 -0.042 0.000 0.937 26 N HN 0.566 nan 8.380 nan 0.000 0.545 27 R N -0.296 120.117 120.500 -0.146 0.000 2.837 27 R HA 0.701 5.041 4.340 0.001 0.000 0.271 27 R C -0.036 176.118 176.300 -0.242 0.000 0.993 27 R CA -0.604 55.410 56.100 -0.144 0.000 0.931 27 R CB 1.275 31.511 30.300 -0.107 0.000 1.206 27 R HN 0.180 nan 8.270 nan 0.000 0.474 28 A N 1.962 124.671 122.820 -0.185 0.000 2.407 28 A HA 0.451 4.771 4.320 0.001 0.000 0.248 28 A C -0.329 177.124 177.584 -0.219 0.000 1.082 28 A CA -0.167 51.747 52.037 -0.204 0.000 0.785 28 A CB -0.086 18.874 19.000 -0.067 0.000 1.020 28 A HN 0.452 nan 8.150 nan 0.000 0.489 29 F N 0.783 120.705 119.950 -0.047 0.000 2.539 29 F HA 0.291 4.819 4.527 0.001 0.000 0.340 29 F C 0.978 176.735 175.800 -0.070 0.000 1.185 29 F CA 0.553 58.507 58.000 -0.076 0.000 1.333 29 F CB 0.512 39.446 39.000 -0.110 0.000 1.152 29 F HN 0.358 nan 8.300 nan 0.000 0.602 30 V N 3.169 123.156 119.914 0.122 0.000 2.743 30 V HA 0.466 4.586 4.120 0.001 0.000 0.301 30 V C -0.218 175.866 176.094 -0.017 0.000 1.057 30 V CA -0.821 61.513 62.300 0.056 0.000 1.006 30 V CB 1.348 33.213 31.823 0.071 0.000 1.024 30 V HN 0.648 nan 8.190 nan 0.000 0.473 31 R N 4.400 124.920 120.500 0.033 0.000 2.387 31 R HA 0.252 4.592 4.340 0.001 0.000 0.314 31 R C -0.253 176.138 176.300 0.152 0.000 0.958 31 R CA -0.522 55.586 56.100 0.013 0.000 0.846 31 R CB 1.263 31.593 30.300 0.049 0.000 1.147 31 R HN 0.839 nan 8.270 nan 0.000 0.447 32 W N 2.401 123.707 121.300 0.011 0.000 2.770 32 W HA 0.176 4.836 4.660 -0.001 0.000 0.256 32 W C 0.259 176.780 176.519 0.002 0.000 1.291 32 W CA 0.234 57.584 57.345 0.008 0.000 1.396 32 W CB 0.081 29.541 29.460 0.001 0.000 1.114 32 W HN 0.307 nan 8.180 nan 0.000 0.637 33 L N 0.209 121.546 121.223 0.190 0.000 2.409 33 L HA 0.350 4.690 4.340 0.001 0.000 0.262 33 L C -2.091 174.818 176.870 0.066 0.000 0.992 33 L CA -2.024 52.880 54.840 0.107 0.000 0.817 33 L CB 1.994 44.101 42.059 0.081 0.000 1.350 33 L HN -0.483 nan 8.230 nan 0.000 0.411 34 P HA 0.096 nan 4.420 nan 0.000 0.265 34 P C -0.587 176.717 177.300 0.007 0.000 1.187 34 P CA -0.180 62.946 63.100 0.043 0.000 0.766 34 P CB 0.546 32.276 31.700 0.050 0.000 0.820 35 A N 2.696 125.508 122.820 -0.014 0.000 2.425 35 A HA 0.178 4.499 4.320 0.001 0.000 0.242 35 A C 0.071 177.569 177.584 -0.143 0.000 1.077 35 A CA -0.112 51.840 52.037 -0.141 0.000 0.781 35 A CB 0.016 18.901 19.000 -0.192 0.000 1.020 35 A HN 0.593 nan 8.150 nan 0.000 0.494 36 E N 0.436 120.479 120.200 -0.263 0.000 2.267 36 E HA 0.426 4.776 4.350 0.001 0.000 0.248 36 E C -1.884 174.626 176.600 -0.150 0.000 0.899 36 E CA -0.041 56.325 56.400 -0.057 0.000 0.764 36 E CB 1.276 31.015 29.700 0.064 0.000 1.227 36 E HN 0.592 nan 8.360 nan 0.000 0.421 37 Y N 0.581 120.860 120.300 -0.035 0.000 2.524 37 Y HA 0.127 4.677 4.550 0.000 0.000 0.344 37 Y C 1.522 177.031 175.900 -0.651 0.000 1.012 37 Y CA -0.920 56.974 58.100 -0.344 0.000 1.068 37 Y CB 1.448 39.733 38.460 -0.292 0.000 1.249 37 Y HN 0.491 nan 8.280 nan 0.000 0.468 38 E N 0.692 120.393 120.200 -0.833 0.000 2.097 38 E HA -0.262 4.088 4.350 0.001 0.000 0.196 38 E C 0.529 176.968 176.600 -0.268 0.000 1.000 38 E CA 2.096 58.074 56.400 -0.703 0.000 0.804 38 E CB 0.138 29.563 29.700 -0.457 0.000 0.740 38 E HN 0.852 nan 8.360 nan 0.000 0.454 39 D N -2.310 117.917 120.400 -0.289 0.000 2.349 39 D HA 0.103 4.743 4.640 0.001 0.000 0.214 39 D C 1.228 177.457 176.300 -0.119 0.000 1.063 39 D CA 0.758 54.621 54.000 -0.228 0.000 0.847 39 D CB 0.595 41.133 40.800 -0.436 0.000 0.933 39 D HN 0.337 nan 8.370 nan 0.000 0.513 40 G N 0.616 109.383 108.800 -0.055 0.000 2.284 40 G HA2 -0.328 3.632 3.960 0.001 0.000 0.230 40 G HA3 -0.328 3.632 3.960 0.001 0.000 0.230 40 G C 0.632 175.666 174.900 0.223 0.000 1.021 40 G CA 0.353 45.531 45.100 0.129 0.000 0.619 40 G HN 0.520 nan 8.290 nan 0.000 0.510 41 F N -0.632 119.332 119.950 0.023 0.000 2.925 41 F HA 0.524 5.052 4.527 0.001 0.000 0.359 41 F C 1.518 177.083 175.800 -0.392 0.000 1.038 41 F CA 1.006 58.990 58.000 -0.027 0.000 1.130 41 F CB 0.031 39.003 39.000 -0.047 0.000 1.093 41 F HN 0.604 nan 8.300 nan 0.000 0.561 42 S N -0.561 114.394 115.700 -1.242 0.000 2.874 42 S HA 0.344 4.815 4.470 0.001 0.000 0.271 42 S C -0.316 173.571 174.600 -1.188 0.000 1.061 42 S CA -0.111 57.353 58.200 -1.226 0.000 1.029 42 S CB 0.010 62.770 63.200 -0.733 0.000 0.925 42 S HN 0.031 nan 8.310 nan 0.000 0.459 43 L N 5.122 125.787 121.223 -0.930 0.000 2.367 43 L HA 0.526 4.867 4.340 0.001 0.000 0.275 43 L C -2.359 174.316 176.870 -0.324 0.000 1.129 43 L CA -1.900 52.528 54.840 -0.688 0.000 0.839 43 L CB 0.294 41.955 42.059 -0.664 0.000 1.133 43 L HN 0.190 nan 8.230 nan 0.000 0.453 44 P HA 0.028 nan 4.420 nan 0.000 0.275 44 P C -0.997 176.337 177.300 0.057 0.000 1.228 44 P CA -0.369 62.789 63.100 0.096 0.000 0.786 44 P CB 0.332 32.130 31.700 0.163 0.000 0.927 45 Y N 1.188 121.576 120.300 0.147 0.000 2.620 45 Y HA 0.287 4.837 4.550 0.000 0.000 0.330 45 Y C 2.021 177.996 175.900 0.125 0.000 1.186 45 Y CA 2.395 60.565 58.100 0.115 0.000 1.467 45 Y CB -0.238 38.264 38.460 0.071 0.000 1.262 45 Y HN 0.822 nan 8.280 nan 0.000 0.550 46 G N 2.279 111.247 108.800 0.280 0.000 2.184 46 G HA2 -0.256 3.704 3.960 0.001 0.000 0.206 46 G HA3 -0.256 3.704 3.960 0.001 0.000 0.206 46 G C 1.051 176.046 174.900 0.159 0.000 0.995 46 G CA 0.146 45.356 45.100 0.184 0.000 0.651 46 G HN 0.778 nan 8.290 nan 0.000 0.511 47 W N 1.432 122.737 121.300 0.008 0.000 2.418 47 W HA 0.091 4.752 4.660 0.001 0.000 0.319 47 W C 0.415 176.927 176.519 -0.013 0.000 1.183 47 W CA 1.885 59.218 57.345 -0.021 0.000 1.327 47 W CB -0.258 29.163 29.460 -0.066 0.000 1.163 47 W HN 0.182 nan 8.180 nan 0.000 0.479 48 T N 3.216 117.859 114.554 0.149 0.000 2.749 48 T HA 0.217 4.568 4.350 0.001 0.000 0.295 48 T C -2.429 172.288 174.700 0.028 0.000 0.936 48 T CA -1.022 61.111 62.100 0.055 0.000 1.060 48 T CB 1.112 70.059 68.868 0.131 0.000 0.904 48 T HN -0.099 nan 8.240 nan 0.000 0.500 49 P HA 0.324 nan 4.420 nan 0.000 0.271 49 P C 1.081 178.391 177.300 0.017 0.000 1.216 49 P CA 0.370 63.465 63.100 -0.008 0.000 0.771 49 P CB 0.490 32.170 31.700 -0.034 0.000 0.864 50 G N 1.227 110.044 108.800 0.028 0.000 2.241 50 G HA2 -0.211 3.749 3.960 0.001 0.000 0.244 50 G HA3 -0.211 3.749 3.960 0.001 0.000 0.244 50 G C 0.010 174.940 174.900 0.050 0.000 0.998 50 G CA -0.158 44.961 45.100 0.031 0.000 0.621 50 G HN 0.557 nan 8.290 nan 0.000 0.519 51 V N 2.431 122.391 119.914 0.076 0.000 2.461 51 V HA 0.400 4.521 4.120 0.001 0.000 0.275 51 V C 0.777 176.953 176.094 0.138 0.000 1.047 51 V CA -0.200 62.163 62.300 0.104 0.000 0.955 51 V CB 1.419 33.315 31.823 0.122 0.000 0.988 51 V HN 0.322 nan 8.190 nan 0.000 0.471 52 K N 4.055 124.524 120.400 0.115 0.000 2.118 52 K HA 0.500 4.820 4.320 0.001 0.000 0.264 52 K C -0.065 176.614 176.600 0.131 0.000 1.000 52 K CA -0.715 55.632 56.287 0.100 0.000 0.929 52 K CB 1.329 33.848 32.500 0.033 0.000 1.021 52 K HN 0.508 nan 8.250 nan 0.000 0.463 53 R N 2.439 122.956 120.500 0.028 0.000 2.288 53 R HA 0.080 4.420 4.340 0.001 0.000 0.326 53 R C -0.595 175.679 176.300 -0.043 0.000 0.959 53 R CA -0.099 55.878 56.100 -0.205 0.000 0.834 53 R CB 0.179 30.116 30.300 -0.605 0.000 1.157 53 R HN 0.723 nan 8.270 nan 0.000 0.470 54 N N 3.403 122.104 118.700 0.003 0.000 2.714 54 N HA -0.227 4.513 4.740 0.001 0.000 0.252 54 N C 0.330 175.926 175.510 0.143 0.000 1.014 54 N CA 1.321 54.414 53.050 0.071 0.000 0.735 54 N CB -0.553 37.966 38.487 0.053 0.000 0.924 54 N HN 1.119 nan 8.380 nan 0.000 0.540 55 G N -1.491 107.320 108.800 0.018 0.000 2.179 55 G HA2 -0.315 3.646 3.960 0.001 0.000 0.260 55 G HA3 -0.315 3.646 3.960 0.001 0.000 0.260 55 G C -0.142 174.466 174.900 -0.486 0.000 0.977 55 G CA 0.485 45.461 45.100 -0.206 0.000 0.641 55 G HN 0.416 nan 8.290 nan 0.000 0.533 56 F N 1.532 121.467 119.950 -0.025 0.000 2.551 56 F HA 0.589 5.116 4.527 0.000 0.000 0.316 56 F C -1.913 173.876 175.800 -0.018 0.000 1.089 56 F CA -2.397 55.590 58.000 -0.023 0.000 0.915 56 F CB 2.251 41.230 39.000 -0.035 0.000 1.186 56 F HN -0.180 nan 8.300 nan 0.000 0.456 57 P HA 0.025 nan 4.420 nan 0.000 0.267 57 P C -0.503 176.854 177.300 0.094 0.000 1.200 57 P CA 0.001 63.157 63.100 0.094 0.000 0.772 57 P CB 0.825 32.567 31.700 0.069 0.000 0.855 58 V N 2.474 122.435 119.914 0.079 0.000 2.572 58 V HA 0.223 4.344 4.120 0.001 0.000 0.291 58 V C 1.108 177.233 176.094 0.052 0.000 1.039 58 V CA -0.096 62.243 62.300 0.065 0.000 1.055 58 V CB 0.186 32.075 31.823 0.110 0.000 0.969 58 V HN 0.719 nan 8.190 nan 0.000 0.482 59 A N 5.954 128.795 122.820 0.034 0.000 2.340 59 A HA 0.602 4.922 4.320 0.001 0.000 0.268 59 A C -0.148 177.453 177.584 0.029 0.000 1.100 59 A CA -0.528 51.526 52.037 0.028 0.000 0.803 59 A CB 0.199 19.207 19.000 0.013 0.000 1.043 59 A HN 0.821 nan 8.150 nan 0.000 0.488 60 L N 1.924 123.161 121.223 0.025 0.000 2.416 60 L HA 0.185 4.525 4.340 0.001 0.000 0.272 60 L C 1.715 178.598 176.870 0.021 0.000 1.161 60 L CA -0.100 54.754 54.840 0.023 0.000 0.845 60 L CB 1.071 43.139 42.059 0.015 0.000 1.119 60 L HN 0.954 nan 8.230 nan 0.000 0.464 61 A N 3.404 126.239 122.820 0.024 0.000 1.933 61 A HA -0.205 4.115 4.320 0.001 0.000 0.218 61 A C 2.249 179.843 177.584 0.017 0.000 1.175 61 A CA 1.537 53.586 52.037 0.021 0.000 0.628 61 A CB -0.333 18.682 19.000 0.025 0.000 0.814 61 A HN 0.831 nan 8.150 nan 0.000 0.444 62 R N 0.201 120.710 120.500 0.015 0.000 2.148 62 R HA 0.064 4.404 4.340 0.001 0.000 0.227 62 R C 1.973 178.281 176.300 0.012 0.000 1.103 62 R CA 1.705 57.812 56.100 0.012 0.000 0.983 62 R CB -0.785 29.521 30.300 0.009 0.000 0.874 62 R HN 0.384 nan 8.270 nan 0.000 0.451 63 A N -0.347 122.480 122.820 0.012 0.000 1.872 63 A HA -0.020 4.300 4.320 0.001 0.000 0.214 63 A C 2.227 179.819 177.584 0.013 0.000 1.187 63 A CA 1.449 53.493 52.037 0.012 0.000 0.614 63 A CB -0.593 18.414 19.000 0.012 0.000 0.826 63 A HN 0.149 nan 8.150 nan 0.000 0.442 64 V N -0.188 119.734 119.914 0.013 0.000 2.343 64 V HA -0.218 3.902 4.120 0.001 0.000 0.247 64 V C 2.806 178.910 176.094 0.017 0.000 1.051 64 V CA 2.311 64.618 62.300 0.012 0.000 1.036 64 V CB -0.819 31.009 31.823 0.009 0.000 0.654 64 V HN 0.657 nan 8.190 nan 0.000 0.451 65 S N 0.328 116.039 115.700 0.019 0.000 2.356 65 S HA -0.210 4.260 4.470 0.001 0.000 0.223 65 S C 1.950 176.567 174.600 0.028 0.000 1.032 65 S CA 1.826 60.041 58.200 0.025 0.000 1.005 65 S CB -0.420 62.794 63.200 0.022 0.000 0.867 65 S HN 0.649 nan 8.310 nan 0.000 0.449 66 N N 1.459 120.171 118.700 0.020 0.000 2.058 66 N HA -0.060 4.680 4.740 0.001 0.000 0.191 66 N C 1.692 177.216 175.510 0.023 0.000 1.037 66 N CA 1.462 54.523 53.050 0.019 0.000 0.848 66 N CB -0.518 37.976 38.487 0.012 0.000 1.021 66 N HN 0.487 nan 8.380 nan 0.000 0.422 67 E N -0.076 120.137 120.200 0.021 0.000 2.216 67 E HA 0.083 4.433 4.350 0.001 0.000 0.192 67 E C 1.792 178.409 176.600 0.027 0.000 0.988 67 E CA 0.429 56.842 56.400 0.022 0.000 0.834 67 E CB 0.321 30.030 29.700 0.015 0.000 0.772 67 E HN 0.466 nan 8.360 nan 0.000 0.479 68 I N -0.744 119.844 120.570 0.030 0.000 3.971 68 I HA -0.046 4.124 4.170 0.001 0.000 0.303 68 I C 1.887 178.035 176.117 0.051 0.000 1.233 68 I CA 0.180 61.499 61.300 0.032 0.000 1.346 68 I CB 0.570 38.580 38.000 0.017 0.000 1.273 68 I HN -0.155 nan 8.210 nan 0.000 0.448 69 V N 0.591 120.541 119.914 0.061 0.000 2.535 69 V HA -0.008 4.113 4.120 0.001 0.000 0.246 69 V C 1.456 177.644 176.094 0.157 0.000 1.045 69 V CA 0.477 62.833 62.300 0.094 0.000 1.058 69 V CB -0.516 31.349 31.823 0.072 0.000 0.689 69 V HN 0.287 nan 8.190 nan 0.000 0.461 70 R N 1.138 121.704 120.500 0.110 0.000 2.537 70 R HA 0.102 4.442 4.340 0.001 0.000 0.281 70 R C -0.695 175.717 176.300 0.186 0.000 0.988 70 R CA 0.398 56.557 56.100 0.098 0.000 1.077 70 R CB 0.023 30.350 30.300 0.044 0.000 0.932 70 R HN 0.429 nan 8.270 nan 0.000 0.409 71 F N 3.295 123.248 119.950 0.006 0.000 2.668 71 F HA 0.545 5.072 4.527 0.000 0.000 0.309 71 F C -2.695 173.108 175.800 0.006 0.000 1.117 71 F CA -2.581 55.422 58.000 0.006 0.000 0.951 71 F CB 1.008 40.012 39.000 0.007 0.000 1.323 71 F HN 0.387 nan 8.300 nan 0.000 0.451 72 P HA 0.176 nan 4.420 nan 0.000 0.276 72 P C 0.408 177.581 177.300 -0.212 0.000 1.264 72 P CA -0.103 62.934 63.100 -0.104 0.000 0.769 72 P CB 1.385 33.104 31.700 0.032 0.000 0.840 73 T N 1.236 115.563 114.554 -0.378 0.000 2.778 73 T HA -0.198 4.153 4.350 0.001 0.000 0.269 73 T C 1.275 175.968 174.700 -0.010 0.000 1.050 73 T CA 1.934 63.864 62.100 -0.284 0.000 1.137 73 T CB -0.516 68.223 68.868 -0.215 0.000 0.860 73 T HN 0.618 nan 8.240 nan 0.000 0.468 74 D N 1.007 121.412 120.400 0.008 0.000 2.350 74 D HA -0.139 4.502 4.640 0.001 0.000 0.216 74 D C 1.559 177.917 176.300 0.097 0.000 0.968 74 D CA 0.670 54.698 54.000 0.045 0.000 0.894 74 D CB -0.201 40.614 40.800 0.024 0.000 0.909 74 D HN 0.411 nan 8.370 nan 0.000 0.520 75 Q N 0.174 120.080 119.800 0.176 0.000 2.280 75 Q HA 0.223 4.563 4.340 0.001 0.000 0.201 75 Q C 0.612 176.734 176.000 0.204 0.000 0.890 75 Q CA -0.463 55.447 55.803 0.179 0.000 0.947 75 Q CB 0.690 29.545 28.738 0.195 0.000 1.081 75 Q HN 0.328 nan 8.270 nan 0.000 0.502 76 L N 1.720 123.120 121.223 0.295 0.000 2.615 76 L HA -0.030 4.310 4.340 0.001 0.000 0.284 76 L C -0.501 176.422 176.870 0.088 0.000 1.237 76 L CA 0.717 55.700 54.840 0.237 0.000 0.905 76 L CB 0.718 42.936 42.059 0.265 0.000 1.149 76 L HN -0.049 nan 8.230 nan 0.000 0.499 77 T N 6.372 120.939 114.554 0.021 0.000 2.733 77 T HA 0.405 4.755 4.350 0.001 0.000 0.294 77 T C -2.180 172.528 174.700 0.014 0.000 0.956 77 T CA -0.874 61.227 62.100 0.002 0.000 0.987 77 T CB 0.844 69.691 68.868 -0.036 0.000 0.920 77 T HN 0.499 nan 8.240 nan 0.000 0.470 78 P HA 0.210 nan 4.420 nan 0.000 0.271 78 P C -0.496 176.808 177.300 0.006 0.000 1.216 78 P CA -0.517 62.596 63.100 0.021 0.000 0.771 78 P CB 0.488 32.201 31.700 0.021 0.000 0.864 79 D N 1.974 122.378 120.400 0.006 0.000 2.339 79 D HA 0.022 4.662 4.640 0.001 0.000 0.241 79 D C 0.672 176.957 176.300 -0.024 0.000 1.183 79 D CA 0.077 54.068 54.000 -0.014 0.000 0.859 79 D CB 0.720 41.511 40.800 -0.015 0.000 1.067 79 D HN 0.281 nan 8.370 nan 0.000 0.484 80 Q N 2.121 121.904 119.800 -0.029 0.000 2.436 80 Q HA -0.059 4.282 4.340 0.001 0.000 0.209 80 Q C 0.429 176.401 176.000 -0.048 0.000 0.965 80 Q CA 0.839 56.623 55.803 -0.030 0.000 0.910 80 Q CB 0.437 29.160 28.738 -0.026 0.000 0.980 80 Q HN 0.579 nan 8.270 nan 0.000 0.491 81 E N 0.005 120.161 120.200 -0.073 0.000 2.558 81 E HA 0.144 4.494 4.350 0.001 0.000 0.205 81 E C -0.514 175.992 176.600 -0.157 0.000 1.006 81 E CA -0.085 56.255 56.400 -0.100 0.000 0.961 81 E CB 0.717 30.354 29.700 -0.105 0.000 1.044 81 E HN -0.030 nan 8.360 nan 0.000 0.465 82 R N 0.571 120.985 120.500 -0.143 0.000 2.584 82 R HA 0.292 4.632 4.340 0.001 0.000 0.276 82 R C -0.391 175.877 176.300 -0.052 0.000 1.046 82 R CA -0.546 55.435 56.100 -0.198 0.000 0.906 82 R CB 1.662 31.749 30.300 -0.355 0.000 1.215 82 R HN 0.078 nan 8.270 nan 0.000 0.449 83 S N 1.089 116.789 115.700 0.001 0.000 2.681 83 S HA 0.364 4.835 4.470 0.001 0.000 0.270 83 S C 1.389 176.059 174.600 0.116 0.000 1.209 83 S CA -0.864 57.367 58.200 0.051 0.000 0.988 83 S CB 0.913 64.140 63.200 0.046 0.000 1.006 83 S HN 0.601 nan 8.310 nan 0.000 0.558 84 L N 0.008 121.291 121.223 0.101 0.000 2.362 84 L HA -0.047 4.293 4.340 0.001 0.000 0.219 84 L C 2.417 179.369 176.870 0.137 0.000 1.134 84 L CA 0.763 55.672 54.840 0.115 0.000 0.807 84 L CB -0.390 41.718 42.059 0.080 0.000 0.927 84 L HN 0.753 nan 8.230 nan 0.000 0.447 85 M N -0.714 118.968 119.600 0.138 0.000 2.202 85 M HA -0.275 4.205 4.480 0.001 0.000 0.262 85 M C 1.858 178.294 176.300 0.225 0.000 1.063 85 M CA 1.784 57.178 55.300 0.155 0.000 1.097 85 M CB -0.546 32.127 32.600 0.121 0.000 1.382 85 M HN 0.206 nan 8.290 nan 0.000 0.413 86 F N -0.056 119.935 119.950 0.069 0.000 2.171 86 F HA -0.224 4.303 4.527 0.001 0.000 0.300 86 F C 2.171 178.031 175.800 0.100 0.000 1.090 86 F CA 1.828 59.875 58.000 0.078 0.000 1.293 86 F CB -0.441 38.585 39.000 0.043 0.000 1.013 86 F HN 0.259 nan 8.300 nan 0.000 0.486 87 M N 0.052 119.718 119.600 0.111 0.000 2.123 87 M HA -0.159 4.321 4.480 0.001 0.000 0.263 87 M C 2.157 178.437 176.300 -0.033 0.000 1.069 87 M CA 1.682 56.967 55.300 -0.024 0.000 1.133 87 M CB -0.922 31.710 32.600 0.054 0.000 1.356 87 M HN 0.238 nan 8.290 nan 0.000 0.415 88 Q N 0.039 119.860 119.800 0.035 0.000 2.135 88 Q HA -0.212 4.128 4.340 0.001 0.000 0.204 88 Q C 1.850 177.854 176.000 0.006 0.000 0.981 88 Q CA 2.158 57.971 55.803 0.017 0.000 0.856 88 Q CB -0.889 27.884 28.738 0.059 0.000 0.902 88 Q HN 0.717 nan 8.270 nan 0.000 0.425 89 W N -0.106 121.148 121.300 -0.077 0.000 2.388 89 W HA -0.076 4.584 4.660 0.000 0.000 0.294 89 W C 1.603 178.046 176.519 -0.127 0.000 1.212 89 W CA 1.481 58.781 57.345 -0.076 0.000 1.271 89 W CB -0.418 29.016 29.460 -0.043 0.000 1.126 89 W HN 0.296 nan 8.180 nan 0.000 0.535 90 G N 0.440 109.202 108.800 -0.063 0.000 2.418 90 G HA2 -0.369 3.591 3.960 0.001 0.000 0.217 90 G HA3 -0.369 3.591 3.960 0.001 0.000 0.217 90 G C 1.428 176.182 174.900 -0.244 0.000 1.158 90 G CA 1.183 46.181 45.100 -0.170 0.000 0.771 90 G HN 0.412 nan 8.290 nan 0.000 0.545 91 Q N -0.615 119.026 119.800 -0.265 0.000 2.079 91 Q HA -0.044 4.297 4.340 0.001 0.000 0.200 91 Q C 2.482 178.102 176.000 -0.633 0.000 0.974 91 Q CA 1.133 56.695 55.803 -0.402 0.000 0.840 91 Q CB -0.214 28.327 28.738 -0.329 0.000 0.898 91 Q HN 0.395 nan 8.270 nan 0.000 0.430 92 L N 0.634 121.554 121.223 -0.505 0.000 2.017 92 L HA -0.176 4.165 4.340 0.001 0.000 0.208 92 L C 2.197 178.779 176.870 -0.479 0.000 1.073 92 L CA 1.487 56.027 54.840 -0.499 0.000 0.745 92 L CB -0.626 41.102 42.059 -0.552 0.000 0.894 92 L HN 0.395 nan 8.230 nan 0.000 0.432 93 L N -0.526 120.356 121.223 -0.568 0.000 2.093 93 L HA -0.202 4.139 4.340 0.001 0.000 0.208 93 L C 2.220 178.985 176.870 -0.175 0.000 1.085 93 L CA 2.103 56.708 54.840 -0.392 0.000 0.755 93 L CB -1.046 40.794 42.059 -0.364 0.000 0.904 93 L HN 0.507 nan 8.230 nan 0.000 0.435 94 D N -1.097 119.202 120.400 -0.167 0.000 2.144 94 D HA -0.259 4.382 4.640 0.001 0.000 0.199 94 D C 1.561 177.950 176.300 0.148 0.000 0.984 94 D CA 1.362 55.351 54.000 -0.017 0.000 0.834 94 D CB -0.130 40.653 40.800 -0.029 0.000 0.955 94 D HN 0.677 nan 8.370 nan 0.000 0.465 95 H N -0.777 118.251 119.070 -0.071 0.000 2.556 95 H HA -0.037 4.520 4.556 0.000 0.000 0.268 95 H C 1.000 176.296 175.328 -0.052 0.000 0.996 95 H CA 0.229 56.248 56.048 -0.048 0.000 1.157 95 H CB 0.526 30.240 29.762 -0.080 0.000 1.355 95 H HN 0.121 nan 8.280 nan 0.000 0.597 96 D N 0.232 120.662 120.400 0.050 0.000 2.355 96 D HA -0.011 4.629 4.640 0.001 0.000 0.206 96 D C 1.772 178.094 176.300 0.037 0.000 1.010 96 D CA 0.249 54.255 54.000 0.011 0.000 0.875 96 D CB 0.505 41.282 40.800 -0.038 0.000 0.966 96 D HN 0.337 nan 8.370 nan 0.000 0.512 97 L N 0.005 121.263 121.223 0.058 0.000 2.388 97 L HA 0.248 4.589 4.340 0.001 0.000 0.209 97 L C 0.274 177.211 176.870 0.111 0.000 1.061 97 L CA 0.403 55.286 54.840 0.073 0.000 0.834 97 L CB 0.107 42.203 42.059 0.062 0.000 1.029 97 L HN -0.018 nan 8.230 nan 0.000 0.473 98 D N -1.207 119.280 120.400 0.145 0.000 2.837 98 D HA 0.302 4.942 4.640 0.001 0.000 0.220 98 D C -1.602 174.839 176.300 0.234 0.000 1.236 98 D CA -0.368 53.750 54.000 0.196 0.000 0.838 98 D CB 2.888 43.827 40.800 0.231 0.000 1.647 98 D HN -0.180 nan 8.370 nan 0.000 0.486 99 F N 0.933 120.922 119.950 0.064 0.000 2.585 99 F HA 0.360 4.887 4.527 0.000 0.000 0.319 99 F C -1.309 174.529 175.800 0.065 0.000 1.165 99 F CA -0.266 57.741 58.000 0.011 0.000 0.949 99 F CB 2.254 41.222 39.000 -0.054 0.000 1.218 99 F HN 0.229 nan 8.300 nan 0.000 0.453 100 T N 7.796 121.989 114.554 -0.602 0.000 2.781 100 T HA 0.366 4.717 4.350 0.001 0.000 0.305 100 T C -2.489 171.779 174.700 -0.721 0.000 1.001 100 T CA -1.087 60.782 62.100 -0.385 0.000 0.950 100 T CB 0.647 69.459 68.868 -0.094 0.000 0.955 100 T HN 0.365 nan 8.240 nan 0.000 0.471 101 P HA 0.310 nan 4.420 nan 0.000 0.271 101 P C -0.452 176.746 177.300 -0.171 0.000 1.218 101 P CA -0.298 62.607 63.100 -0.326 0.000 0.780 101 P CB 1.281 32.933 31.700 -0.079 0.000 0.901 102 E N 1.552 121.695 120.200 -0.095 0.000 2.277 102 E HA 0.419 4.769 4.350 0.001 0.000 0.266 102 E C -1.915 174.685 176.600 -0.001 0.000 0.901 102 E CA -1.870 54.505 56.400 -0.041 0.000 0.782 102 E CB 0.877 30.561 29.700 -0.027 0.000 1.228 102 E HN 0.488 nan 8.360 nan 0.000 0.424 103 P HA 0.108 nan 4.420 nan 0.000 0.268 103 P C -0.794 176.518 177.300 0.020 0.000 1.208 103 P CA -0.227 62.879 63.100 0.011 0.000 0.777 103 P CB 0.645 32.349 31.700 0.007 0.000 0.875 104 A N 0.000 122.833 122.820 0.021 0.000 2.254 104 A HA 0.000 4.320 4.320 0.001 0.000 0.244 104 A CA 0.000 52.051 52.037 0.024 0.000 0.836 104 A CB 0.000 19.012 19.000 0.021 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486