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 3m2o_1_B DATA FIRST_RESID 3 DATA SEQUENCE STSYYPVIXT SDVAATAAFY CQHFGFRPLF EADWYVHLQS AEDPAVNLAI DATA SEQUENCE LDGQHSTIPA AGRGQVSGLI LNFEVDDPDR EYARLQQAGL PILLTLRDEX DATA SEQUENCE XXQRHFITAD PNGVLIDIIK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.670 174.600 0.116 0.000 1.055 3 S CA 0.000 58.248 58.200 0.080 0.000 1.107 3 S CB 0.000 63.239 63.200 0.065 0.000 0.593 4 T N -1.135 113.508 114.554 0.147 0.000 3.415 4 T HA 0.361 4.710 4.350 -0.000 0.000 0.282 4 T C 1.327 176.256 174.700 0.382 0.000 1.007 4 T CA 0.304 62.551 62.100 0.246 0.000 0.958 4 T CB 0.119 69.075 68.868 0.146 0.000 1.171 4 T HN 0.528 nan 8.240 nan 0.000 0.500 5 S N 0.289 116.156 115.700 0.278 0.000 2.481 5 S HA 0.083 4.552 4.470 -0.000 0.000 0.231 5 S C 0.190 174.963 174.600 0.288 0.000 0.996 5 S CA -0.050 58.292 58.200 0.237 0.000 0.942 5 S CB -0.564 62.733 63.200 0.161 0.000 0.768 5 S HN 0.756 nan 8.310 nan 0.000 0.520 6 Y N 1.009 121.419 120.300 0.183 0.000 2.348 6 Y HA 0.524 5.073 4.550 -0.000 0.000 0.321 6 Y C -1.581 174.424 175.900 0.175 0.000 1.163 6 Y CA -1.971 56.165 58.100 0.059 0.000 1.070 6 Y CB 0.505 38.985 38.460 0.034 0.000 1.250 6 Y HN 0.315 nan 8.280 nan 0.000 0.425 7 Y N 4.563 124.584 120.300 -0.464 0.000 2.641 7 Y HA 0.840 5.390 4.550 -0.000 0.000 0.333 7 Y C -3.214 172.431 175.900 -0.425 0.000 1.174 7 Y CA -2.428 55.377 58.100 -0.491 0.000 1.057 7 Y CB 0.597 38.944 38.460 -0.188 0.000 1.322 7 Y HN 0.443 nan 8.280 nan 0.000 0.457 8 P HA 0.504 nan 4.420 nan 0.000 0.281 8 P C -1.204 176.056 177.300 -0.067 0.000 1.249 8 P CA -0.537 62.448 63.100 -0.193 0.000 0.810 8 P CB 2.228 33.808 31.700 -0.200 0.000 1.008 9 V N 3.570 123.444 119.914 -0.066 0.000 2.444 9 V HA 0.359 4.478 4.120 -0.000 0.000 0.294 9 V C 0.703 176.754 176.094 -0.071 0.000 1.022 9 V CA -0.668 61.606 62.300 -0.043 0.000 0.850 9 V CB 1.061 32.927 31.823 0.073 0.000 0.992 9 V HN 0.520 nan 8.190 nan 0.000 0.426 13 S N 1.281 116.999 115.700 0.030 0.000 2.562 13 S HA 0.200 4.670 4.470 -0.000 0.000 0.221 13 S C 0.354 174.978 174.600 0.040 0.000 0.975 13 S CA 0.515 58.738 58.200 0.038 0.000 0.918 13 S CB 0.043 63.259 63.200 0.027 0.000 0.772 13 S HN 0.644 nan 8.310 nan 0.000 0.531 14 D N 0.724 121.143 120.400 0.031 0.000 2.429 14 D HA 0.320 4.960 4.640 -0.000 0.000 0.255 14 D C 0.792 177.108 176.300 0.027 0.000 1.257 14 D CA -0.352 53.666 54.000 0.031 0.000 0.890 14 D CB 1.197 42.010 40.800 0.020 0.000 1.267 14 D HN -0.036 nan 8.370 nan 0.000 0.521 15 V N 2.171 122.105 119.914 0.033 0.000 2.287 15 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 15 V C 2.536 178.634 176.094 0.006 0.000 1.053 15 V CA 2.390 64.695 62.300 0.008 0.000 1.027 15 V CB -0.540 31.291 31.823 0.012 0.000 0.646 15 V HN 0.584 nan 8.190 nan 0.000 0.447 16 A N -0.233 122.601 122.820 0.022 0.000 1.898 16 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 16 A C 2.386 179.992 177.584 0.037 0.000 1.181 16 A CA 2.003 54.054 52.037 0.023 0.000 0.620 16 A CB -0.722 18.296 19.000 0.029 0.000 0.819 16 A HN 0.573 nan 8.150 nan 0.000 0.442 17 A N -1.170 121.675 122.820 0.041 0.000 1.929 17 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 17 A C 2.276 179.911 177.584 0.085 0.000 1.176 17 A CA 2.112 54.183 52.037 0.056 0.000 0.628 17 A CB -1.061 17.962 19.000 0.039 0.000 0.816 17 A HN 0.416 nan 8.150 nan 0.000 0.444 18 T N 0.309 114.904 114.554 0.068 0.000 2.737 18 T HA 0.008 4.358 4.350 -0.000 0.000 0.265 18 T C 2.278 177.115 174.700 0.229 0.000 1.038 18 T CA 1.518 63.687 62.100 0.114 0.000 1.144 18 T CB -0.454 68.459 68.868 0.075 0.000 0.866 18 T HN 0.571 nan 8.240 nan 0.000 0.434 19 A N 1.592 124.483 122.820 0.118 0.000 1.908 19 A HA 0.085 4.404 4.320 -0.000 0.000 0.218 19 A C 2.652 180.313 177.584 0.128 0.000 1.181 19 A CA 1.971 54.063 52.037 0.091 0.000 0.627 19 A CB -1.182 17.808 19.000 -0.015 0.000 0.818 19 A HN 0.509 nan 8.150 nan 0.000 0.445 20 A N -1.111 121.769 122.820 0.101 0.000 1.908 20 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 20 A C 2.060 179.693 177.584 0.081 0.000 1.181 20 A CA 1.683 53.760 52.037 0.068 0.000 0.627 20 A CB -0.782 18.250 19.000 0.053 0.000 0.818 20 A HN 0.751 nan 8.150 nan 0.000 0.445 21 F N -0.567 119.382 119.950 -0.003 0.000 2.069 21 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 21 F C 2.111 177.920 175.800 0.015 0.000 1.113 21 F CA 2.082 60.076 58.000 -0.010 0.000 1.214 21 F CB -0.431 38.498 39.000 -0.119 0.000 0.978 21 F HN 0.304 nan 8.300 nan 0.000 0.474 22 Y N -0.743 119.700 120.300 0.239 0.000 2.314 22 Y HA -0.162 4.388 4.550 -0.000 0.000 0.293 22 Y C 2.702 178.717 175.900 0.192 0.000 1.129 22 Y CA 1.358 59.587 58.100 0.215 0.000 1.201 22 Y CB -1.127 37.310 38.460 -0.039 0.000 0.999 22 Y HN 0.152 nan 8.280 nan 0.000 0.541 23 C N -0.706 118.711 119.300 0.196 0.000 2.450 23 C HA -0.123 4.337 4.460 -0.000 0.000 0.279 23 C C 2.610 177.551 174.990 -0.081 0.000 1.335 23 C CA 0.567 59.642 59.018 0.095 0.000 1.749 23 C CB -0.675 27.095 27.740 0.049 0.000 1.963 23 C HN 0.521 nan 8.230 nan 0.000 0.501 24 Q N 0.034 119.679 119.800 -0.259 0.000 2.083 24 Q HA -0.075 4.265 4.340 -0.000 0.000 0.198 24 Q C 1.635 177.219 176.000 -0.693 0.000 0.969 24 Q CA 1.380 56.849 55.803 -0.557 0.000 0.838 24 Q CB -0.273 27.930 28.738 -0.893 0.000 0.900 24 Q HN 0.772 nan 8.270 nan 0.000 0.436 25 H N -2.787 116.051 119.070 -0.387 0.000 3.058 25 H HA 0.176 4.732 4.556 -0.000 0.000 0.258 25 H C 0.347 175.139 175.328 -0.894 0.000 1.015 25 H CA 0.113 55.739 56.048 -0.704 0.000 1.210 25 H CB 0.532 29.660 29.762 -1.057 0.000 1.481 25 H HN 0.109 nan 8.280 nan 0.000 0.492 26 F N -0.017 119.893 119.950 -0.065 0.000 2.775 26 F HA 0.354 4.881 4.527 -0.000 0.000 0.313 26 F C 1.442 177.159 175.800 -0.139 0.000 1.121 26 F CA 0.229 58.200 58.000 -0.048 0.000 1.206 26 F CB 0.989 40.065 39.000 0.127 0.000 1.052 26 F HN 0.146 nan 8.300 nan 0.000 0.524 27 G N 0.480 109.266 108.800 -0.023 0.000 2.179 27 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.257 27 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.257 27 G C 0.065 174.876 174.900 -0.149 0.000 1.010 27 G CA -0.178 44.855 45.100 -0.113 0.000 0.736 27 G HN 0.228 nan 8.290 nan 0.000 0.513 28 F N 0.361 120.327 119.950 0.028 0.000 2.371 28 F HA 0.686 5.212 4.527 -0.000 0.000 0.329 28 F C 1.214 177.005 175.800 -0.014 0.000 1.107 28 F CA -0.074 57.934 58.000 0.014 0.000 1.137 28 F CB 1.017 40.041 39.000 0.039 0.000 1.214 28 F HN 0.385 nan 8.300 nan 0.000 0.536 29 R N 2.169 122.776 120.500 0.178 0.000 2.771 29 R HA 0.591 4.931 4.340 -0.000 0.000 0.274 29 R C -3.281 173.053 176.300 0.057 0.000 0.987 29 R CA -2.242 53.908 56.100 0.083 0.000 0.908 29 R CB 1.644 31.967 30.300 0.037 0.000 1.213 29 R HN 0.207 nan 8.270 nan 0.000 0.468 30 P HA 0.027 nan 4.420 nan 0.000 0.276 30 P C -0.160 177.131 177.300 -0.015 0.000 1.235 30 P CA -0.463 62.615 63.100 -0.038 0.000 0.772 30 P CB 1.205 32.879 31.700 -0.044 0.000 0.871 31 L N 4.674 125.869 121.223 -0.048 0.000 2.168 31 L HA 0.234 4.574 4.340 -0.000 0.000 0.203 31 L C 0.458 177.399 176.870 0.118 0.000 1.078 31 L CA 1.539 56.386 54.840 0.012 0.000 0.780 31 L CB -0.385 41.664 42.059 -0.016 0.000 0.939 31 L HN 0.468 nan 8.230 nan 0.000 0.451 32 F N -1.433 118.526 119.950 0.016 0.000 2.693 32 F HA 0.677 5.204 4.527 -0.000 0.000 0.309 32 F C -1.196 174.610 175.800 0.009 0.000 1.129 32 F CA -1.147 56.853 58.000 0.000 0.000 0.948 32 F CB 0.834 39.820 39.000 -0.024 0.000 1.315 32 F HN 0.073 nan 8.300 nan 0.000 0.447 33 E N 1.442 121.749 120.200 0.179 0.000 2.388 33 E HA 0.794 5.144 4.350 -0.000 0.000 0.280 33 E C -1.968 174.641 176.600 0.016 0.000 1.019 33 E CA -1.322 55.098 56.400 0.034 0.000 0.806 33 E CB 2.006 31.676 29.700 -0.049 0.000 1.246 33 E HN 1.184 nan 8.360 nan 0.000 0.443 34 A N 1.092 123.844 122.820 -0.113 0.000 2.483 34 A HA 0.512 4.832 4.320 -0.000 0.000 0.286 34 A C 0.065 177.586 177.584 -0.104 0.000 1.207 34 A CA -0.092 51.873 52.037 -0.119 0.000 0.764 34 A CB 1.096 19.937 19.000 -0.264 0.000 1.341 34 A HN 0.835 nan 8.150 nan 0.000 0.428 35 D N -0.642 119.795 120.400 0.062 0.000 2.310 35 D HA -0.159 4.481 4.640 -0.000 0.000 0.212 35 D C 1.018 177.413 176.300 0.159 0.000 0.965 35 D CA 1.564 55.633 54.000 0.115 0.000 0.879 35 D CB -0.148 40.752 40.800 0.166 0.000 0.921 35 D HN 0.750 nan 8.370 nan 0.000 0.510 36 W N -1.233 120.100 121.300 0.054 0.000 3.127 36 W HA 0.393 5.053 4.660 -0.000 0.000 0.344 36 W C -0.804 175.742 176.519 0.046 0.000 1.151 36 W CA -0.844 56.513 57.345 0.020 0.000 1.765 36 W CB -0.539 28.877 29.460 -0.073 0.000 1.085 36 W HN -0.163 nan 8.180 nan 0.000 0.596 37 Y N 1.243 121.164 120.300 -0.632 0.000 2.348 37 Y HA 0.452 5.002 4.550 -0.000 0.000 0.321 37 Y C -1.593 174.052 175.900 -0.425 0.000 1.163 37 Y CA -1.059 56.670 58.100 -0.618 0.000 1.070 37 Y CB 1.462 39.224 38.460 -1.163 0.000 1.250 37 Y HN -0.228 nan 8.280 nan 0.000 0.425 38 V N 6.018 125.560 119.914 -0.620 0.000 2.483 38 V HA 0.254 4.374 4.120 -0.000 0.000 0.297 38 V C -0.715 174.976 176.094 -0.672 0.000 1.027 38 V CA -0.742 61.279 62.300 -0.465 0.000 0.855 38 V CB 1.402 33.038 31.823 -0.312 0.000 0.995 38 V HN 0.749 nan 8.190 nan 0.000 0.424 39 H N 6.141 124.755 119.070 -0.761 0.000 2.705 39 H HA 0.505 5.061 4.556 -0.000 0.000 0.291 39 H C -1.017 173.961 175.328 -0.582 0.000 1.085 39 H CA -0.258 55.291 56.048 -0.830 0.000 1.357 39 H CB 0.999 29.917 29.762 -1.407 0.000 1.419 39 H HN 0.512 nan 8.280 nan 0.000 0.462 40 L N 4.534 125.382 121.223 -0.625 0.000 2.325 40 L HA 0.367 4.706 4.340 -0.000 0.000 0.279 40 L C 0.158 176.987 176.870 -0.067 0.000 1.054 40 L CA -0.450 54.223 54.840 -0.278 0.000 0.804 40 L CB 1.698 43.515 42.059 -0.403 0.000 1.200 40 L HN 0.514 nan 8.230 nan 0.000 0.436 41 Q N 1.362 121.284 119.800 0.203 0.000 2.331 41 Q HA 0.276 4.616 4.340 -0.000 0.000 0.272 41 Q C -0.917 175.158 176.000 0.125 0.000 1.062 41 Q CA -0.521 55.407 55.803 0.208 0.000 0.806 41 Q CB 2.479 31.294 28.738 0.128 0.000 1.312 41 Q HN 0.630 nan 8.270 nan 0.000 0.431 42 S N 2.040 117.674 115.700 -0.110 0.000 2.537 42 S HA 0.199 4.669 4.470 -0.000 0.000 0.286 42 S C 0.979 175.501 174.600 -0.130 0.000 1.299 42 S CA 0.571 58.569 58.200 -0.336 0.000 1.067 42 S CB 0.843 63.804 63.200 -0.397 0.000 0.864 42 S HN 0.720 nan 8.310 nan 0.000 0.494 43 A N 4.753 127.504 122.820 -0.114 0.000 1.902 43 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 43 A C 1.939 179.490 177.584 -0.056 0.000 1.181 43 A CA 1.638 53.640 52.037 -0.058 0.000 0.623 43 A CB -0.593 18.378 19.000 -0.049 0.000 0.818 43 A HN 0.938 nan 8.150 nan 0.000 0.443 44 E N -1.181 118.973 120.200 -0.078 0.000 2.299 44 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 44 E C -0.328 176.247 176.600 -0.041 0.000 0.998 44 E CA 0.614 56.980 56.400 -0.055 0.000 0.851 44 E CB 0.247 29.911 29.700 -0.060 0.000 0.795 44 E HN 0.455 nan 8.360 nan 0.000 0.492 45 D N -0.367 120.001 120.400 -0.054 0.000 2.375 45 D HA 0.135 4.775 4.640 -0.000 0.000 0.259 45 D C -2.261 174.030 176.300 -0.014 0.000 1.235 45 D CA -2.441 51.546 54.000 -0.022 0.000 0.924 45 D CB 1.271 42.068 40.800 -0.006 0.000 1.143 45 D HN -0.248 nan 8.370 nan 0.000 0.529 46 P HA -0.016 nan 4.420 nan 0.000 0.228 46 P C 0.901 178.229 177.300 0.046 0.000 1.151 46 P CA 0.595 63.707 63.100 0.021 0.000 0.770 46 P CB 0.298 32.012 31.700 0.023 0.000 0.786 47 A N -1.038 121.812 122.820 0.050 0.000 2.167 47 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 47 A C 0.922 178.560 177.584 0.092 0.000 1.151 47 A CA 0.562 52.644 52.037 0.075 0.000 0.735 47 A CB -0.559 18.484 19.000 0.071 0.000 0.802 47 A HN 0.053 nan 8.150 nan 0.000 0.467 48 V N 2.427 122.388 119.914 0.079 0.000 2.364 48 V HA 0.272 4.392 4.120 -0.000 0.000 0.272 48 V C -0.613 175.581 176.094 0.168 0.000 1.036 48 V CA -0.673 61.697 62.300 0.117 0.000 0.880 48 V CB 0.757 32.641 31.823 0.102 0.000 0.991 48 V HN 0.446 nan 8.190 nan 0.000 0.460 49 N N 4.369 123.151 118.700 0.137 0.000 2.225 49 N HA 0.701 5.441 4.740 -0.000 0.000 0.298 49 N C -1.571 173.843 175.510 -0.160 0.000 1.076 49 N CA -0.576 52.456 53.050 -0.030 0.000 0.792 49 N CB 3.122 41.495 38.487 -0.189 0.000 1.498 49 N HN 0.467 nan 8.380 nan 0.000 0.474 50 L N 1.310 122.252 121.223 -0.467 0.000 2.505 50 L HA 0.693 5.033 4.340 -0.000 0.000 0.266 50 L C -1.322 175.090 176.870 -0.763 0.000 0.954 50 L CA -0.461 54.033 54.840 -0.577 0.000 0.852 50 L CB 1.583 43.148 42.059 -0.823 0.000 1.282 50 L HN 0.671 nan 8.230 nan 0.000 0.403 51 A N 5.495 127.974 122.820 -0.568 0.000 2.325 51 A HA 0.901 5.221 4.320 -0.000 0.000 0.333 51 A C -1.032 176.224 177.584 -0.546 0.000 1.155 51 A CA -0.556 51.099 52.037 -0.637 0.000 0.814 51 A CB 0.936 19.701 19.000 -0.392 0.000 1.206 51 A HN 0.535 nan 8.150 nan 0.000 0.482 52 I N 2.377 122.546 120.570 -0.669 0.000 2.418 52 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 52 I C -0.958 174.885 176.117 -0.457 0.000 1.008 52 I CA -0.436 60.597 61.300 -0.444 0.000 1.104 52 I CB 1.014 38.809 38.000 -0.342 0.000 1.264 52 I HN 0.566 nan 8.210 nan 0.000 0.438 53 L N 6.046 127.152 121.223 -0.195 0.000 2.386 53 L HA 0.536 4.876 4.340 -0.000 0.000 0.271 53 L C -0.386 176.550 176.870 0.109 0.000 0.993 53 L CA -0.285 54.566 54.840 0.019 0.000 0.819 53 L CB 1.727 43.889 42.059 0.171 0.000 1.294 53 L HN 0.492 nan 8.230 nan 0.000 0.414 54 D N 3.039 123.566 120.400 0.213 0.000 2.389 54 D HA 0.132 4.771 4.640 -0.000 0.000 0.263 54 D C 1.258 177.690 176.300 0.220 0.000 1.255 54 D CA 0.875 55.011 54.000 0.226 0.000 0.914 54 D CB 1.384 42.383 40.800 0.332 0.000 1.116 54 D HN 0.763 nan 8.370 nan 0.000 0.502 55 G N 3.345 112.229 108.800 0.140 0.000 2.625 55 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.214 55 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.214 55 G C 0.923 175.889 174.900 0.109 0.000 1.132 55 G CA 0.245 45.414 45.100 0.114 0.000 0.782 55 G HN 0.481 nan 8.290 nan 0.000 0.538 56 Q N -0.150 119.721 119.800 0.119 0.000 2.179 56 Q HA 0.108 4.448 4.340 -0.000 0.000 0.213 56 Q C 0.021 176.067 176.000 0.076 0.000 0.833 56 Q CA -0.420 55.430 55.803 0.079 0.000 0.990 56 Q CB 0.180 28.947 28.738 0.050 0.000 1.132 56 Q HN 0.615 nan 8.270 nan 0.000 0.493 57 H N 1.016 120.110 119.070 0.040 0.000 2.871 57 H HA -0.011 4.545 4.556 -0.000 0.000 0.355 57 H C 1.222 176.505 175.328 -0.076 0.000 1.092 57 H CA 1.006 57.037 56.048 -0.029 0.000 1.420 57 H CB 1.182 30.952 29.762 0.012 0.000 1.400 57 H HN 0.175 nan 8.280 nan 0.000 0.604 58 S N 1.811 117.141 115.700 -0.617 0.000 2.400 58 S HA -0.213 4.257 4.470 -0.000 0.000 0.232 58 S C 2.003 176.498 174.600 -0.175 0.000 1.025 58 S CA 1.582 59.562 58.200 -0.366 0.000 0.993 58 S CB -0.698 62.240 63.200 -0.437 0.000 0.808 58 S HN 0.816 nan 8.310 nan 0.000 0.478 59 T N 0.238 114.756 114.554 -0.060 0.000 3.007 59 T HA 0.194 4.544 4.350 -0.000 0.000 0.270 59 T C 0.752 175.504 174.700 0.087 0.000 1.107 59 T CA 0.254 62.391 62.100 0.061 0.000 1.118 59 T CB -0.880 68.074 68.868 0.143 0.000 0.889 59 T HN 0.489 nan 8.240 nan 0.000 0.506 60 I N 2.772 123.404 120.570 0.103 0.000 2.371 60 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 60 I C -2.326 173.817 176.117 0.044 0.000 1.028 60 I CA -2.840 58.515 61.300 0.092 0.000 1.345 60 I CB 0.697 38.767 38.000 0.116 0.000 1.407 60 I HN -0.091 nan 8.210 nan 0.000 0.501 61 P HA -0.064 nan 4.420 nan 0.000 0.264 61 P C 0.465 177.776 177.300 0.019 0.000 1.183 61 P CA 0.145 63.258 63.100 0.021 0.000 0.763 61 P CB 0.798 32.512 31.700 0.023 0.000 0.807 62 A N 4.589 127.414 122.820 0.008 0.000 1.917 62 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 62 A C 2.043 179.633 177.584 0.011 0.000 1.182 62 A CA 2.226 54.266 52.037 0.005 0.000 0.633 62 A CB -1.549 17.450 19.000 -0.002 0.000 0.819 62 A HN 0.563 nan 8.150 nan 0.000 0.448 63 A N -1.218 121.609 122.820 0.011 0.000 2.239 63 A HA 0.309 4.629 4.320 -0.000 0.000 0.209 63 A C 1.926 179.520 177.584 0.016 0.000 1.171 63 A CA 1.390 53.433 52.037 0.011 0.000 0.768 63 A CB -0.711 18.294 19.000 0.009 0.000 0.790 63 A HN 0.765 nan 8.150 nan 0.000 0.478 64 G N -1.069 107.745 108.800 0.023 0.000 2.939 64 G HA2 0.182 4.142 3.960 -0.000 0.000 0.216 64 G HA3 0.182 4.142 3.960 -0.000 0.000 0.216 64 G C 0.778 175.700 174.900 0.037 0.000 1.125 64 G CA -0.477 44.641 45.100 0.030 0.000 0.766 64 G HN 0.436 nan 8.290 nan 0.000 0.541 65 R N 0.033 120.555 120.500 0.036 0.000 2.734 65 R HA 0.497 4.836 4.340 -0.000 0.000 0.266 65 R C 0.630 176.951 176.300 0.035 0.000 1.044 65 R CA 1.102 57.227 56.100 0.043 0.000 1.128 65 R CB 0.683 31.005 30.300 0.036 0.000 1.010 65 R HN 0.315 nan 8.270 nan 0.000 0.461 66 G N 0.422 109.246 108.800 0.040 0.000 2.344 66 G HA2 0.067 4.027 3.960 -0.000 0.000 0.282 66 G HA3 0.067 4.027 3.960 -0.000 0.000 0.282 66 G C -1.814 173.104 174.900 0.030 0.000 1.281 66 G CA -0.799 44.319 45.100 0.029 0.000 0.877 66 G HN 0.444 nan 8.290 nan 0.000 0.494 67 Q N -0.644 119.168 119.800 0.019 0.000 2.347 67 Q HA 0.557 4.897 4.340 -0.000 0.000 0.271 67 Q C -0.503 175.500 176.000 0.005 0.000 1.064 67 Q CA -0.864 54.947 55.803 0.013 0.000 0.800 67 Q CB 3.252 31.996 28.738 0.009 0.000 1.304 67 Q HN 0.672 nan 8.270 nan 0.000 0.438 68 V N 2.641 122.554 119.914 -0.002 0.000 2.694 68 V HA 0.234 4.354 4.120 -0.000 0.000 0.306 68 V C -0.367 175.720 176.094 -0.011 0.000 1.054 68 V CA 1.162 63.456 62.300 -0.009 0.000 1.161 68 V CB 0.539 32.351 31.823 -0.019 0.000 0.916 68 V HN 0.919 nan 8.190 nan 0.000 0.490 69 S N 3.607 119.301 115.700 -0.010 0.000 2.643 69 S HA 0.689 5.158 4.470 -0.000 0.000 0.270 69 S C 0.282 174.877 174.600 -0.008 0.000 1.166 69 S CA -0.081 58.114 58.200 -0.009 0.000 0.815 69 S CB 1.215 64.412 63.200 -0.006 0.000 1.139 69 S HN 2.430 nan 8.310 nan 0.000 0.472 70 G N -0.197 108.599 108.800 -0.006 0.000 2.305 70 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.287 70 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.287 70 G C -0.599 174.296 174.900 -0.008 0.000 1.036 70 G CA 0.681 45.779 45.100 -0.004 0.000 0.887 70 G HN 1.432 nan 8.290 nan 0.000 0.505 71 L N -0.081 121.136 121.223 -0.011 0.000 2.408 71 L HA 0.862 5.201 4.340 -0.000 0.000 0.268 71 L C -0.374 176.488 176.870 -0.014 0.000 0.986 71 L CA -1.342 53.487 54.840 -0.018 0.000 0.820 71 L CB 1.655 43.698 42.059 -0.027 0.000 1.303 71 L HN 0.144 nan 8.230 nan 0.000 0.411 72 I N 5.255 125.813 120.570 -0.021 0.000 2.509 72 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 72 I C -0.910 175.172 176.117 -0.058 0.000 1.020 72 I CA -0.728 60.560 61.300 -0.020 0.000 1.088 72 I CB 1.896 39.891 38.000 -0.008 0.000 1.267 72 I HN 0.420 nan 8.210 nan 0.000 0.430 73 L N 5.584 126.768 121.223 -0.065 0.000 2.272 73 L HA 0.409 4.749 4.340 -0.000 0.000 0.289 73 L C -0.566 176.159 176.870 -0.241 0.000 1.032 73 L CA -0.557 54.164 54.840 -0.199 0.000 0.810 73 L CB 0.828 42.779 42.059 -0.181 0.000 1.205 73 L HN 0.521 nan 8.230 nan 0.000 0.422 74 N N 3.316 121.824 118.700 -0.319 0.000 2.422 74 N HA 0.487 5.227 4.740 -0.000 0.000 0.266 74 N C -1.163 174.122 175.510 -0.374 0.000 1.007 74 N CA -0.025 52.900 53.050 -0.209 0.000 0.941 74 N CB 0.927 39.346 38.487 -0.113 0.000 1.115 74 N HN 0.227 nan 8.380 nan 0.000 0.492 75 F N 0.398 120.355 119.950 0.012 0.000 2.493 75 F HA 0.315 4.842 4.527 -0.000 0.000 0.329 75 F C 0.776 176.597 175.800 0.036 0.000 1.126 75 F CA -0.828 57.192 58.000 0.033 0.000 0.937 75 F CB 1.479 40.513 39.000 0.056 0.000 1.146 75 F HN 0.193 nan 8.300 nan 0.000 0.442 76 E N 3.092 123.409 120.200 0.195 0.000 2.259 76 E HA 0.492 4.842 4.350 -0.000 0.000 0.281 76 E C -0.681 176.008 176.600 0.148 0.000 1.037 76 E CA -0.550 55.933 56.400 0.138 0.000 0.854 76 E CB 1.671 31.423 29.700 0.086 0.000 1.051 76 E HN 0.474 nan 8.360 nan 0.000 0.409 77 V N -0.057 119.937 119.914 0.133 0.000 3.102 77 V HA 0.305 4.425 4.120 -0.000 0.000 0.312 77 V C 0.243 176.395 176.094 0.096 0.000 1.135 77 V CA -0.773 61.596 62.300 0.115 0.000 1.022 77 V CB 2.041 33.943 31.823 0.132 0.000 1.056 77 V HN 0.551 nan 8.190 nan 0.000 0.436 78 D N 0.233 120.680 120.400 0.078 0.000 2.213 78 D HA 0.038 4.678 4.640 -0.000 0.000 0.205 78 D C 0.260 176.604 176.300 0.073 0.000 0.961 78 D CA 1.377 55.416 54.000 0.065 0.000 0.853 78 D CB 0.356 41.184 40.800 0.047 0.000 0.967 78 D HN 0.788 nan 8.370 nan 0.000 0.496 79 D N -1.000 119.453 120.400 0.087 0.000 2.468 79 D HA 0.144 4.783 4.640 -0.000 0.000 0.272 79 D C -2.020 174.363 176.300 0.138 0.000 1.221 79 D CA -1.667 52.388 54.000 0.091 0.000 0.860 79 D CB 1.436 42.273 40.800 0.062 0.000 1.190 79 D HN 0.001 nan 8.370 nan 0.000 0.509 80 P HA -0.071 nan 4.420 nan 0.000 0.220 80 P C 0.609 178.070 177.300 0.269 0.000 1.148 80 P CA 0.769 64.061 63.100 0.320 0.000 0.803 80 P CB 0.823 32.732 31.700 0.347 0.000 0.782 81 D N -0.065 120.420 120.400 0.141 0.000 2.084 81 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 81 D C 2.295 178.636 176.300 0.069 0.000 0.990 81 D CA 1.077 55.121 54.000 0.073 0.000 0.826 81 D CB -0.479 40.348 40.800 0.045 0.000 0.971 81 D HN 0.078 nan 8.370 nan 0.000 0.453 82 R N 0.737 121.273 120.500 0.060 0.000 2.081 82 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 82 R C 1.617 177.925 176.300 0.014 0.000 1.131 82 R CA 1.181 57.296 56.100 0.026 0.000 0.960 82 R CB 0.048 30.363 30.300 0.024 0.000 0.856 82 R HN 0.120 nan 8.270 nan 0.000 0.436 83 E N -0.037 120.216 120.200 0.088 0.000 2.072 83 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 83 E C 1.692 178.318 176.600 0.042 0.000 0.985 83 E CA 1.142 57.618 56.400 0.128 0.000 0.801 83 E CB -0.666 29.220 29.700 0.309 0.000 0.750 83 E HN 0.469 nan 8.360 nan 0.000 0.452 84 Y N 1.740 121.855 120.300 -0.309 0.000 2.128 84 Y HA -0.248 4.301 4.550 -0.000 0.000 0.284 84 Y C 2.318 177.991 175.900 -0.379 0.000 1.154 84 Y CA 1.912 59.506 58.100 -0.843 0.000 1.149 84 Y CB -0.532 37.227 38.460 -1.169 0.000 0.976 84 Y HN 0.009 nan 8.280 nan 0.000 0.505 85 A N 0.858 123.453 122.820 -0.374 0.000 1.883 85 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 85 A C 2.442 179.821 177.584 -0.342 0.000 1.186 85 A CA 2.030 53.848 52.037 -0.365 0.000 0.624 85 A CB -0.929 17.995 19.000 -0.126 0.000 0.822 85 A HN 0.596 nan 8.150 nan 0.000 0.444 86 R N -0.372 119.985 120.500 -0.237 0.000 2.066 86 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 86 R C 2.022 178.178 176.300 -0.241 0.000 1.131 86 R CA 1.645 57.629 56.100 -0.194 0.000 0.955 86 R CB -0.401 29.815 30.300 -0.140 0.000 0.851 86 R HN 0.514 nan 8.270 nan 0.000 0.432 87 L N 0.685 121.748 121.223 -0.268 0.000 2.056 87 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 87 L C 2.934 179.627 176.870 -0.294 0.000 1.078 87 L CA 1.026 55.706 54.840 -0.268 0.000 0.749 87 L CB -0.643 41.348 42.059 -0.112 0.000 0.901 87 L HN 0.353 nan 8.230 nan 0.000 0.433 88 Q N 0.285 119.810 119.800 -0.458 0.000 2.061 88 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 88 Q C 2.139 177.970 176.000 -0.282 0.000 0.984 88 Q CA 1.649 57.189 55.803 -0.439 0.000 0.846 88 Q CB -0.059 28.178 28.738 -0.836 0.000 0.902 88 Q HN 0.501 nan 8.270 nan 0.000 0.421 89 Q N -0.672 118.962 119.800 -0.277 0.000 2.297 89 Q HA 0.005 4.344 4.340 -0.000 0.000 0.204 89 Q C 1.628 177.547 176.000 -0.135 0.000 0.962 89 Q CA 1.082 56.779 55.803 -0.176 0.000 0.879 89 Q CB -0.109 28.535 28.738 -0.156 0.000 0.947 89 Q HN 0.418 nan 8.270 nan 0.000 0.462 90 A N -0.312 122.411 122.820 -0.161 0.000 2.206 90 A HA 0.277 4.597 4.320 -0.000 0.000 0.211 90 A C 1.481 178.990 177.584 -0.126 0.000 1.158 90 A CA 1.054 53.012 52.037 -0.133 0.000 0.761 90 A CB -0.143 18.740 19.000 -0.196 0.000 0.801 90 A HN 0.410 nan 8.150 nan 0.000 0.473 91 G N -1.931 106.796 108.800 -0.123 0.000 2.157 91 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.239 91 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.239 91 G C -0.056 174.811 174.900 -0.055 0.000 0.982 91 G CA 0.101 45.158 45.100 -0.073 0.000 0.650 91 G HN 0.339 nan 8.290 nan 0.000 0.527 92 L N 2.446 123.616 121.223 -0.088 0.000 2.461 92 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 92 L C -1.110 175.786 176.870 0.043 0.000 1.197 92 L CA -1.276 53.564 54.840 0.001 0.000 0.836 92 L CB 0.086 42.149 42.059 0.007 0.000 1.105 92 L HN 0.032 nan 8.230 nan 0.000 0.477 93 P HA 0.119 nan 4.420 nan 0.000 0.271 93 P C -0.938 176.438 177.300 0.127 0.000 1.220 93 P CA -0.130 63.014 63.100 0.074 0.000 0.768 93 P CB 0.645 32.377 31.700 0.053 0.000 0.848 94 I N 4.741 125.390 120.570 0.131 0.000 2.330 94 I HA 0.098 4.267 4.170 -0.000 0.000 0.286 94 I C 1.324 177.527 176.117 0.143 0.000 1.025 94 I CA -0.548 60.872 61.300 0.199 0.000 1.197 94 I CB 0.820 38.970 38.000 0.249 0.000 1.358 94 I HN 0.232 nan 8.210 nan 0.000 0.467 95 L N 6.426 127.733 121.223 0.141 0.000 2.249 95 L HA 0.192 4.532 4.340 -0.000 0.000 0.207 95 L C 0.383 177.295 176.870 0.070 0.000 1.090 95 L CA 0.903 55.796 54.840 0.087 0.000 0.802 95 L CB -0.068 42.035 42.059 0.073 0.000 0.947 95 L HN 0.449 nan 8.230 nan 0.000 0.453 96 L N -0.714 120.561 121.223 0.086 0.000 2.476 96 L HA 0.428 4.768 4.340 -0.000 0.000 0.269 96 L C 0.104 177.000 176.870 0.043 0.000 0.965 96 L CA -0.309 54.550 54.840 0.030 0.000 0.845 96 L CB 1.527 43.568 42.059 -0.032 0.000 1.259 96 L HN 0.100 nan 8.230 nan 0.000 0.403 97 T N 1.673 116.211 114.554 -0.027 0.000 2.813 97 T HA 0.398 4.748 4.350 -0.000 0.000 0.297 97 T C 0.573 175.176 174.700 -0.161 0.000 1.036 97 T CA -0.735 61.280 62.100 -0.141 0.000 1.044 97 T CB 0.407 69.168 68.868 -0.179 0.000 0.993 97 T HN 0.530 nan 8.240 nan 0.000 0.535 98 L N 2.534 123.580 121.223 -0.294 0.000 2.601 98 L HA 0.173 4.513 4.340 -0.000 0.000 0.277 98 L C 1.124 177.934 176.870 -0.100 0.000 1.219 98 L CA 0.400 55.139 54.840 -0.168 0.000 0.915 98 L CB -0.261 41.643 42.059 -0.258 0.000 1.160 98 L HN 0.761 nan 8.230 nan 0.000 0.494 99 R N 0.967 121.449 120.500 -0.031 0.000 2.680 99 R HA 0.492 4.832 4.340 -0.000 0.000 0.269 99 R C -1.816 174.555 176.300 0.118 0.000 1.026 99 R CA -1.104 55.010 56.100 0.025 0.000 0.889 99 R CB 1.432 31.741 30.300 0.016 0.000 1.241 99 R HN 0.228 nan 8.270 nan 0.000 0.463 100 D N 1.901 122.353 120.400 0.086 0.000 2.249 100 D HA 0.220 4.859 4.640 -0.000 0.000 0.246 100 D C -0.169 176.185 176.300 0.089 0.000 1.114 100 D CA -0.068 53.986 54.000 0.090 0.000 0.854 100 D CB 1.327 42.159 40.800 0.052 0.000 1.132 100 D HN 0.312 nan 8.370 nan 0.000 0.461 106 R N 1.224 121.787 120.500 0.105 0.000 2.480 106 R HA 0.556 4.895 4.340 -0.000 0.000 0.306 106 R C -1.435 175.032 176.300 0.277 0.000 0.958 106 R CA -0.316 55.889 56.100 0.177 0.000 0.861 106 R CB 0.943 31.318 30.300 0.125 0.000 1.171 106 R HN 0.513 nan 8.270 nan 0.000 0.445 107 H N 2.550 121.683 119.070 0.105 0.000 2.981 107 H HA 0.434 4.989 4.556 -0.000 0.000 0.327 107 H C -1.792 173.669 175.328 0.221 0.000 1.342 107 H CA -1.059 55.067 56.048 0.130 0.000 1.123 107 H CB 1.075 30.869 29.762 0.054 0.000 1.851 107 H HN 0.478 nan 8.280 nan 0.000 0.531 108 F N 0.141 120.033 119.950 -0.097 0.000 2.643 108 F HA 0.767 5.294 4.527 -0.000 0.000 0.314 108 F C -2.052 173.733 175.800 -0.025 0.000 1.096 108 F CA -1.262 56.633 58.000 -0.176 0.000 0.953 108 F CB 1.305 40.269 39.000 -0.059 0.000 1.345 108 F HN 0.297 nan 8.300 nan 0.000 0.468 109 I N 1.558 122.130 120.570 0.002 0.000 2.466 109 I HA 0.572 4.742 4.170 -0.000 0.000 0.289 109 I C 0.090 176.296 176.117 0.148 0.000 1.026 109 I CA -0.163 61.125 61.300 -0.020 0.000 1.078 109 I CB 1.862 39.875 38.000 0.022 0.000 1.249 109 I HN 0.935 nan 8.210 nan 0.000 0.429 110 T N 3.646 118.272 114.554 0.121 0.000 2.678 110 T HA 0.982 5.332 4.350 -0.000 0.000 0.260 110 T C -1.278 173.509 174.700 0.145 0.000 0.932 110 T CA -0.368 61.863 62.100 0.219 0.000 1.043 110 T CB 1.470 70.557 68.868 0.365 0.000 1.413 110 T HN 0.761 nan 8.240 nan 0.000 0.568 111 A N 1.300 124.210 122.820 0.150 0.000 2.604 111 A HA 0.627 4.947 4.320 -0.000 0.000 0.295 111 A C -1.204 176.326 177.584 -0.090 0.000 1.067 111 A CA -0.659 51.402 52.037 0.040 0.000 0.683 111 A CB 1.286 20.286 19.000 0.000 0.000 1.281 111 A HN 0.890 nan 8.150 nan 0.000 0.407 112 D N 0.698 120.910 120.400 -0.313 0.000 2.451 112 D HA 0.434 5.074 4.640 -0.000 0.000 0.259 112 D C -2.026 173.888 176.300 -0.643 0.000 1.201 112 D CA -1.621 51.794 54.000 -0.974 0.000 1.028 112 D CB 0.297 40.610 40.800 -0.811 0.000 1.095 112 D HN 0.070 nan 8.370 nan 0.000 0.539 113 P HA 0.019 nan 4.420 nan 0.000 0.226 113 P C 0.587 177.773 177.300 -0.190 0.000 1.153 113 P CA 0.650 63.550 63.100 -0.334 0.000 0.777 113 P CB 0.105 31.649 31.700 -0.261 0.000 0.794 114 N N -0.885 117.706 118.700 -0.181 0.000 2.467 114 N HA 0.016 4.756 4.740 -0.000 0.000 0.184 114 N C 1.357 176.821 175.510 -0.078 0.000 1.106 114 N CA 1.208 54.200 53.050 -0.096 0.000 0.892 114 N CB -0.074 38.374 38.487 -0.065 0.000 0.969 114 N HN 0.147 nan 8.380 nan 0.000 0.454 115 G N 0.558 109.297 108.800 -0.101 0.000 2.141 115 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 115 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 115 G C 0.031 174.906 174.900 -0.043 0.000 0.982 115 G CA -0.035 45.028 45.100 -0.062 0.000 0.662 115 G HN 0.170 nan 8.290 nan 0.000 0.527 116 V N 1.634 121.519 119.914 -0.047 0.000 2.485 116 V HA 0.314 4.434 4.120 -0.000 0.000 0.287 116 V C 1.165 177.260 176.094 0.002 0.000 1.022 116 V CA -0.168 62.125 62.300 -0.011 0.000 1.067 116 V CB 0.962 32.799 31.823 0.024 0.000 0.967 116 V HN 0.317 nan 8.190 nan 0.000 0.479 117 L N 6.654 127.884 121.223 0.013 0.000 2.417 117 L HA 0.397 4.737 4.340 -0.000 0.000 0.268 117 L C 0.039 176.938 176.870 0.049 0.000 1.158 117 L CA 0.633 55.490 54.840 0.030 0.000 0.819 117 L CB 0.684 42.759 42.059 0.027 0.000 1.112 117 L HN 0.454 nan 8.230 nan 0.000 0.458 118 I N 2.410 123.019 120.570 0.065 0.000 2.439 118 I HA 0.227 4.397 4.170 -0.000 0.000 0.283 118 I C -0.872 175.273 176.117 0.047 0.000 1.023 118 I CA -0.555 60.801 61.300 0.094 0.000 1.100 118 I CB 1.696 39.739 38.000 0.071 0.000 1.238 118 I HN 0.416 nan 8.210 nan 0.000 0.445 119 D N 7.712 128.151 120.400 0.066 0.000 2.373 119 D HA 0.344 4.984 4.640 -0.000 0.000 0.227 119 D C -0.617 175.714 176.300 0.051 0.000 1.091 119 D CA -0.308 53.715 54.000 0.038 0.000 0.840 119 D CB 1.240 42.093 40.800 0.088 0.000 1.060 119 D HN 0.170 nan 8.370 nan 0.000 0.502 120 I N 5.820 126.312 120.570 -0.130 0.000 2.307 120 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 120 I C 0.148 176.295 176.117 0.050 0.000 1.021 120 I CA -0.514 60.736 61.300 -0.082 0.000 1.224 120 I CB 0.622 38.378 38.000 -0.407 0.000 1.376 120 I HN 0.305 nan 8.210 nan 0.000 0.470 121 I N 6.216 126.864 120.570 0.131 0.000 2.498 121 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 121 I C 0.202 176.393 176.117 0.123 0.000 1.032 121 I CA -0.627 60.757 61.300 0.140 0.000 1.073 121 I CB 2.437 40.481 38.000 0.072 0.000 1.251 121 I HN 0.472 nan 8.210 nan 0.000 0.426 122 K N 0.000 120.474 120.400 0.123 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.344 56.287 0.094 0.000 0.838 122 K CB 0.000 32.560 32.500 0.100 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543