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 2xfe_1_A DATA FIRST_RESID 2 DATA SEQUENCE NSITVRARGV NGQESVSLQV GGTTVQTWTL TTAMQDYTAS TSLTGEIRVA DATA SEQUENCE FTNDATGRDV QVDYIVVNGQ TRQAENQSVN TGVWANNQcG GSGNSEWLHc DATA SEQUENCE NGYISFGNV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.524 175.510 0.023 0.000 1.280 2 N CA 0.000 53.060 53.050 0.017 0.000 0.885 2 N CB 0.000 38.497 38.487 0.017 0.000 1.341 3 S N 2.254 117.967 115.700 0.022 0.000 2.499 3 S HA 0.558 4.973 4.470 -0.092 0.000 0.279 3 S C -0.126 174.491 174.600 0.028 0.000 1.219 3 S CA -0.286 57.932 58.200 0.029 0.000 1.062 3 S CB 0.933 64.146 63.200 0.023 0.000 0.978 3 S HN 0.340 nan 8.310 nan 0.000 0.489 4 I N 2.550 123.146 120.570 0.043 0.000 2.468 4 I HA 0.272 4.387 4.170 -0.092 0.000 0.285 4 I C -0.399 175.744 176.117 0.043 0.000 1.039 4 I CA -0.349 60.971 61.300 0.034 0.000 1.074 4 I CB 2.079 40.103 38.000 0.041 0.000 1.228 4 I HN 0.434 nan 8.210 nan 0.000 0.436 5 T N 5.608 120.161 114.554 -0.001 0.000 2.771 5 T HA 0.491 4.786 4.350 -0.092 0.000 0.281 5 T C -0.208 174.435 174.700 -0.096 0.000 0.982 5 T CA -0.439 61.638 62.100 -0.038 0.000 0.978 5 T CB 1.806 70.661 68.868 -0.021 0.000 0.930 5 T HN 0.161 nan 8.240 nan 0.000 0.447 6 V N 4.158 123.969 119.914 -0.171 0.000 2.384 6 V HA 0.511 4.576 4.120 -0.092 0.000 0.287 6 V C 0.166 176.109 176.094 -0.252 0.000 1.020 6 V CA -0.940 61.220 62.300 -0.233 0.000 0.850 6 V CB 1.398 33.085 31.823 -0.228 0.000 0.987 6 V HN 0.701 nan 8.190 nan 0.000 0.436 7 R N 3.737 124.002 120.500 -0.391 0.000 2.246 7 R HA 0.769 5.054 4.340 -0.092 0.000 0.332 7 R C -0.527 175.552 176.300 -0.368 0.000 0.974 7 R CA 0.134 55.954 56.100 -0.465 0.000 0.837 7 R CB 1.073 30.784 30.300 -0.980 0.000 1.145 7 R HN 0.927 nan 8.270 nan 0.000 0.467 8 A N 3.807 126.502 122.820 -0.208 0.000 2.610 8 A HA 0.737 5.002 4.320 -0.092 0.000 0.291 8 A C -1.518 175.973 177.584 -0.156 0.000 1.086 8 A CA -1.053 50.848 52.037 -0.228 0.000 0.677 8 A CB 1.425 20.260 19.000 -0.275 0.000 1.278 8 A HN 0.852 nan 8.150 nan 0.000 0.414 9 R N -0.115 120.253 120.500 -0.220 0.000 2.739 9 R HA 0.778 5.063 4.340 -0.092 0.000 0.271 9 R C 0.007 176.182 176.300 -0.208 0.000 1.010 9 R CA -0.024 55.979 56.100 -0.160 0.000 0.897 9 R CB 1.071 31.292 30.300 -0.133 0.000 1.236 9 R HN 1.442 nan 8.270 nan 0.000 0.466 10 G N -0.017 108.704 108.800 -0.133 0.000 2.552 10 G HA2 0.432 4.337 3.960 -0.092 0.000 0.324 10 G HA3 0.432 4.337 3.960 -0.092 0.000 0.324 10 G C -0.003 174.887 174.900 -0.018 0.000 1.217 10 G CA -0.887 44.144 45.100 -0.115 0.000 0.989 10 G HN 0.330 nan 8.290 nan 0.000 0.490 11 V N 0.783 120.717 119.914 0.033 0.000 2.649 11 V HA -0.045 4.020 4.120 -0.092 0.000 0.248 11 V C 2.036 178.161 176.094 0.051 0.000 1.054 11 V CA 1.918 64.267 62.300 0.082 0.000 1.073 11 V CB -0.171 31.725 31.823 0.122 0.000 0.699 11 V HN 0.838 nan 8.190 nan 0.000 0.463 12 N N -0.568 118.156 118.700 0.041 0.000 2.159 12 N HA 0.174 4.859 4.740 -0.092 0.000 0.217 12 N C 1.248 176.778 175.510 0.034 0.000 1.223 12 N CA 0.810 53.883 53.050 0.039 0.000 0.896 12 N CB 0.885 39.399 38.487 0.045 0.000 1.064 12 N HN 0.345 nan 8.380 nan 0.000 0.518 13 G N 0.634 109.449 108.800 0.026 0.000 2.143 13 G HA2 -0.312 3.593 3.960 -0.092 0.000 0.248 13 G HA3 -0.312 3.593 3.960 -0.092 0.000 0.248 13 G C 0.468 175.392 174.900 0.040 0.000 0.991 13 G CA 0.604 45.721 45.100 0.027 0.000 0.689 13 G HN 0.497 nan 8.290 nan 0.000 0.522 14 Q N -0.664 119.167 119.800 0.051 0.000 2.281 14 Q HA 0.203 4.488 4.340 -0.092 0.000 0.215 14 Q C 0.414 176.470 176.000 0.093 0.000 0.867 14 Q CA -0.003 55.841 55.803 0.068 0.000 0.940 14 Q CB 0.497 29.279 28.738 0.073 0.000 1.111 14 Q HN 0.660 nan 8.270 nan 0.000 0.513 15 E N 1.113 121.361 120.200 0.081 0.000 2.384 15 E HA 0.132 4.427 4.350 -0.092 0.000 0.266 15 E C -0.724 175.943 176.600 0.111 0.000 1.012 15 E CA 0.122 56.597 56.400 0.125 0.000 0.901 15 E CB 1.170 30.820 29.700 -0.083 0.000 0.967 15 E HN -0.133 nan 8.360 nan 0.000 0.435 16 S N 2.092 117.924 115.700 0.221 0.000 2.473 16 S HA 0.600 5.015 4.470 -0.092 0.000 0.307 16 S C -0.911 173.821 174.600 0.219 0.000 1.094 16 S CA -0.814 57.486 58.200 0.166 0.000 1.070 16 S CB 0.491 63.768 63.200 0.128 0.000 1.019 16 S HN 0.388 nan 8.310 nan 0.000 0.480 17 V N 2.342 122.339 119.914 0.138 0.000 2.769 17 V HA 0.874 4.939 4.120 -0.092 0.000 0.312 17 V C -0.390 175.772 176.094 0.113 0.000 1.061 17 V CA -0.607 61.784 62.300 0.152 0.000 0.931 17 V CB 1.783 33.671 31.823 0.108 0.000 1.010 17 V HN 0.714 nan 8.190 nan 0.000 0.433 18 S N 3.793 119.545 115.700 0.086 0.000 2.502 18 S HA 0.698 5.113 4.470 -0.092 0.000 0.304 18 S C -0.733 173.882 174.600 0.026 0.000 1.097 18 S CA -0.444 57.747 58.200 -0.015 0.000 1.045 18 S CB 1.392 64.574 63.200 -0.030 0.000 1.019 18 S HN 1.010 nan 8.310 nan 0.000 0.481 19 L N 4.167 125.361 121.223 -0.049 0.000 2.265 19 L HA 0.466 4.751 4.340 -0.092 0.000 0.288 19 L C -0.525 176.325 176.870 -0.034 0.000 1.058 19 L CA 0.448 55.301 54.840 0.021 0.000 0.809 19 L CB 0.521 42.618 42.059 0.063 0.000 1.179 19 L HN 0.638 nan 8.230 nan 0.000 0.429 20 Q N 3.724 123.522 119.800 -0.003 0.000 2.337 20 Q HA 0.721 5.006 4.340 -0.092 0.000 0.266 20 Q C -1.450 174.543 176.000 -0.011 0.000 1.023 20 Q CA -0.814 54.972 55.803 -0.028 0.000 0.829 20 Q CB 2.888 31.594 28.738 -0.053 0.000 1.306 20 Q HN 0.509 nan 8.270 nan 0.000 0.449 21 V N 1.265 121.168 119.914 -0.019 0.000 2.482 21 V HA 0.506 4.571 4.120 -0.092 0.000 0.295 21 V C 0.702 176.787 176.094 -0.016 0.000 1.026 21 V CA -0.223 62.073 62.300 -0.006 0.000 0.856 21 V CB 1.396 33.220 31.823 0.002 0.000 1.001 21 V HN 1.035 nan 8.190 nan 0.000 0.424 22 G N 3.494 112.285 108.800 -0.014 0.000 2.321 22 G HA2 0.033 3.938 3.960 -0.092 0.000 0.287 22 G HA3 0.033 3.938 3.960 -0.092 0.000 0.287 22 G C 1.223 176.104 174.900 -0.032 0.000 1.018 22 G CA 0.937 46.026 45.100 -0.019 0.000 0.855 22 G HN 2.385 nan 8.290 nan 0.000 0.507 23 G N -2.713 106.058 108.800 -0.048 0.000 2.179 23 G HA2 -0.109 3.796 3.960 -0.092 0.000 0.260 23 G HA3 -0.109 3.796 3.960 -0.092 0.000 0.260 23 G C 0.403 175.274 174.900 -0.048 0.000 0.977 23 G CA 0.938 46.005 45.100 -0.056 0.000 0.641 23 G HN 1.629 nan 8.290 nan 0.000 0.533 24 T N 1.768 116.297 114.554 -0.042 0.000 2.837 24 T HA 0.544 4.839 4.350 -0.092 0.000 0.285 24 T C 0.319 174.988 174.700 -0.051 0.000 0.984 24 T CA 0.253 62.328 62.100 -0.041 0.000 1.049 24 T CB 1.518 70.367 68.868 -0.033 0.000 0.947 24 T HN 0.167 nan 8.240 nan 0.000 0.472 25 T N 3.479 117.997 114.554 -0.060 0.000 2.727 25 T HA 0.170 4.465 4.350 -0.092 0.000 0.295 25 T C 1.567 176.208 174.700 -0.098 0.000 0.915 25 T CA -0.464 61.587 62.100 -0.082 0.000 1.066 25 T CB 0.726 69.542 68.868 -0.087 0.000 0.891 25 T HN 0.348 nan 8.240 nan 0.000 0.516 26 V N 2.560 122.407 119.914 -0.112 0.000 2.346 26 V HA 0.046 4.111 4.120 -0.092 0.000 0.244 26 V C 0.770 176.741 176.094 -0.206 0.000 1.037 26 V CA 1.147 63.376 62.300 -0.119 0.000 1.029 26 V CB -0.217 31.562 31.823 -0.074 0.000 0.663 26 V HN 0.831 nan 8.190 nan 0.000 0.454 27 Q N -1.737 117.852 119.800 -0.352 0.000 2.545 27 Q HA 0.406 4.691 4.340 -0.092 0.000 0.273 27 Q C -1.296 174.212 176.000 -0.818 0.000 0.975 27 Q CA -0.177 55.255 55.803 -0.617 0.000 0.876 27 Q CB 2.054 30.297 28.738 -0.825 0.000 1.472 27 Q HN 0.235 nan 8.270 nan 0.000 0.389 28 T N 2.476 116.569 114.554 -0.769 0.000 2.876 28 T HA 0.788 5.083 4.350 -0.092 0.000 0.289 28 T C -1.437 172.976 174.700 -0.480 0.000 1.014 28 T CA -0.466 61.331 62.100 -0.504 0.000 0.986 28 T CB 0.716 69.447 68.868 -0.228 0.000 1.021 28 T HN 0.373 nan 8.240 nan 0.000 0.458 29 W N 0.876 122.145 121.300 -0.052 0.000 3.127 29 W HA 0.378 4.996 4.660 -0.069 0.000 0.330 29 W C -0.544 175.919 176.519 -0.094 0.000 1.187 29 W CA -0.809 56.496 57.345 -0.067 0.000 1.198 29 W CB 1.737 31.098 29.460 -0.164 0.000 1.408 29 W HN 0.411 nan 8.180 nan 0.000 0.529 30 T N 3.602 118.273 114.554 0.195 0.000 2.767 30 T HA 0.481 4.776 4.350 -0.092 0.000 0.288 30 T C 0.414 175.154 174.700 0.066 0.000 0.963 30 T CA -0.405 61.758 62.100 0.104 0.000 1.019 30 T CB 0.816 69.744 68.868 0.100 0.000 0.923 30 T HN 0.033 nan 8.240 nan 0.000 0.468 31 L N 2.740 123.950 121.223 -0.022 0.000 2.454 31 L HA 0.549 4.834 4.340 -0.092 0.000 0.256 31 L C 1.388 178.282 176.870 0.039 0.000 1.136 31 L CA -0.842 53.965 54.840 -0.056 0.000 0.804 31 L CB 0.740 42.702 42.059 -0.163 0.000 1.181 31 L HN 0.711 nan 8.230 nan 0.000 0.469 32 T N -4.225 110.372 114.554 0.070 0.000 2.889 32 T HA 0.222 4.517 4.350 -0.092 0.000 0.278 32 T C 0.873 175.580 174.700 0.011 0.000 0.995 32 T CA 0.016 62.142 62.100 0.043 0.000 0.966 32 T CB 1.385 70.281 68.868 0.047 0.000 1.237 32 T HN 0.721 nan 8.240 nan 0.000 0.591 33 T N -1.973 112.587 114.554 0.010 0.000 3.113 33 T HA 0.408 4.703 4.350 -0.092 0.000 0.256 33 T C 0.782 175.481 174.700 -0.003 0.000 1.131 33 T CA 0.013 62.116 62.100 0.005 0.000 1.074 33 T CB -0.481 68.397 68.868 0.017 0.000 0.944 33 T HN 0.953 nan 8.240 nan 0.000 0.516 34 A N 2.238 125.053 122.820 -0.008 0.000 2.312 34 A HA 0.703 4.968 4.320 -0.092 0.000 0.326 34 A C 0.439 178.000 177.584 -0.037 0.000 1.172 34 A CA -0.899 51.126 52.037 -0.021 0.000 0.821 34 A CB 0.407 19.392 19.000 -0.023 0.000 1.166 34 A HN 0.293 nan 8.150 nan 0.000 0.493 35 M N 2.573 122.139 119.600 -0.057 0.000 2.303 35 M HA 0.131 4.556 4.480 -0.092 0.000 0.350 35 M C -0.125 176.120 176.300 -0.092 0.000 1.518 35 M CA 1.033 56.281 55.300 -0.087 0.000 1.070 35 M CB -0.141 32.398 32.600 -0.101 0.000 1.910 35 M HN 0.676 nan 8.290 nan 0.000 0.458 36 Q N 1.575 121.315 119.800 -0.100 0.000 2.511 36 Q HA 0.425 4.710 4.340 -0.092 0.000 0.289 36 Q C -1.390 174.431 176.000 -0.298 0.000 1.021 36 Q CA -0.761 54.918 55.803 -0.206 0.000 0.785 36 Q CB 2.210 30.786 28.738 -0.271 0.000 1.472 36 Q HN 0.498 nan 8.270 nan 0.000 0.411 37 D N 0.874 121.011 120.400 -0.439 0.000 2.175 37 D HA 0.457 5.042 4.640 -0.092 0.000 0.248 37 D C -0.866 174.949 176.300 -0.809 0.000 1.047 37 D CA 0.131 53.871 54.000 -0.434 0.000 0.883 37 D CB 0.706 41.344 40.800 -0.270 0.000 1.180 37 D HN 0.245 nan 8.370 nan 0.000 0.438 38 Y N 0.005 119.983 120.300 -0.536 0.000 2.361 38 Y HA 0.381 4.863 4.550 -0.113 0.000 0.337 38 Y C 0.503 176.047 175.900 -0.593 0.000 0.965 38 Y CA -0.883 56.691 58.100 -0.878 0.000 1.091 38 Y CB 2.024 39.377 38.460 -1.845 0.000 1.182 38 Y HN 0.159 nan 8.280 nan 0.000 0.450 39 T N -0.007 114.465 114.554 -0.137 0.000 2.887 39 T HA 0.986 5.281 4.350 -0.092 0.000 0.288 39 T C -0.503 174.399 174.700 0.336 0.000 1.021 39 T CA -0.723 61.428 62.100 0.084 0.000 1.000 39 T CB 2.057 70.936 68.868 0.018 0.000 1.034 39 T HN 0.850 nan 8.240 nan 0.000 0.467 40 A N 1.174 124.161 122.820 0.279 0.000 2.583 40 A HA 0.940 5.205 4.320 -0.092 0.000 0.289 40 A C -0.598 177.061 177.584 0.125 0.000 1.151 40 A CA -0.880 51.303 52.037 0.243 0.000 0.695 40 A CB 1.610 20.779 19.000 0.281 0.000 1.290 40 A HN 1.250 nan 8.150 nan 0.000 0.419 41 S N -1.051 114.697 115.700 0.079 0.000 2.541 41 S HA 0.798 5.213 4.470 -0.092 0.000 0.271 41 S C -1.015 173.601 174.600 0.026 0.000 1.133 41 S CA 0.269 58.497 58.200 0.047 0.000 0.876 41 S CB 1.894 65.117 63.200 0.039 0.000 1.105 41 S HN 1.694 nan 8.310 nan 0.000 0.470 42 T N 1.461 116.026 114.554 0.019 0.000 2.894 42 T HA 0.522 4.817 4.350 -0.092 0.000 0.309 42 T C 0.209 174.914 174.700 0.008 0.000 1.208 42 T CA -0.398 61.708 62.100 0.009 0.000 1.016 42 T CB 1.626 70.496 68.868 0.004 0.000 1.192 42 T HN 0.436 nan 8.240 nan 0.000 0.491 43 S N 2.079 117.781 115.700 0.004 0.000 2.575 43 S HA 0.330 4.745 4.470 -0.092 0.000 0.215 43 S C 0.733 175.335 174.600 0.003 0.000 0.966 43 S CA -0.211 57.991 58.200 0.004 0.000 0.911 43 S CB -0.312 62.889 63.200 0.002 0.000 0.780 43 S HN 0.491 nan 8.310 nan 0.000 0.514 44 L N 2.076 123.301 121.223 0.002 0.000 2.453 44 L HA 0.335 4.620 4.340 -0.092 0.000 0.261 44 L C 1.005 177.878 176.870 0.006 0.000 1.179 44 L CA -0.398 54.442 54.840 0.001 0.000 0.813 44 L CB 0.669 42.726 42.059 -0.003 0.000 1.110 44 L HN 0.165 nan 8.230 nan 0.000 0.466 45 T N -1.423 113.135 114.554 0.006 0.000 2.905 45 T HA 0.907 5.202 4.350 -0.092 0.000 0.283 45 T C -0.022 174.684 174.700 0.010 0.000 1.031 45 T CA -0.163 61.943 62.100 0.010 0.000 1.002 45 T CB 2.063 70.938 68.868 0.011 0.000 1.200 45 T HN 1.075 nan 8.240 nan 0.000 0.560 46 G N -0.146 108.663 108.800 0.015 0.000 2.353 46 G HA2 0.116 4.021 3.960 -0.092 0.000 0.615 46 G HA3 0.116 4.021 3.960 -0.092 0.000 0.615 46 G C -0.942 173.972 174.900 0.024 0.000 1.280 46 G CA -0.508 44.601 45.100 0.014 0.000 1.000 46 G HN 1.032 nan 8.290 nan 0.000 0.516 47 E N -0.396 119.816 120.200 0.020 0.000 2.376 47 E HA 0.334 4.629 4.350 -0.092 0.000 0.266 47 E C 0.194 176.819 176.600 0.042 0.000 1.009 47 E CA -0.288 56.133 56.400 0.035 0.000 0.902 47 E CB 0.241 29.952 29.700 0.018 0.000 0.972 47 E HN 0.388 nan 8.360 nan 0.000 0.439 48 I N 5.181 125.806 120.570 0.090 0.000 2.365 48 I HA 0.272 4.387 4.170 -0.092 0.000 0.291 48 I C 0.400 176.629 176.117 0.187 0.000 1.004 48 I CA -0.198 61.172 61.300 0.117 0.000 1.311 48 I CB 1.000 39.081 38.000 0.135 0.000 1.401 48 I HN 0.413 nan 8.210 nan 0.000 0.491 49 R N 4.717 125.298 120.500 0.135 0.000 2.686 49 R HA 0.703 4.988 4.340 -0.092 0.000 0.286 49 R C -1.473 174.957 176.300 0.217 0.000 0.969 49 R CA -0.881 55.324 56.100 0.176 0.000 0.898 49 R CB 2.677 32.925 30.300 -0.088 0.000 1.183 49 R HN 0.302 nan 8.270 nan 0.000 0.456 50 V N 2.136 122.258 119.914 0.347 0.000 2.378 50 V HA 0.565 4.630 4.120 -0.092 0.000 0.288 50 V C -0.419 175.851 176.094 0.292 0.000 1.016 50 V CA -0.709 61.760 62.300 0.282 0.000 0.840 50 V CB 1.468 33.475 31.823 0.306 0.000 0.994 50 V HN 0.901 nan 8.190 nan 0.000 0.431 51 A N 5.344 128.305 122.820 0.235 0.000 2.303 51 A HA 0.788 5.053 4.320 -0.092 0.000 0.320 51 A C -0.962 176.791 177.584 0.282 0.000 1.192 51 A CA -0.441 51.756 52.037 0.266 0.000 0.821 51 A CB 0.822 19.936 19.000 0.190 0.000 1.188 51 A HN 0.682 nan 8.150 nan 0.000 0.492 52 F N 3.720 123.731 119.950 0.103 0.000 2.411 52 F HA 0.467 4.946 4.527 -0.081 0.000 0.355 52 F C 1.131 176.973 175.800 0.070 0.000 1.117 52 F CA -0.061 57.980 58.000 0.068 0.000 1.139 52 F CB 1.425 40.461 39.000 0.061 0.000 1.120 52 F HN 0.534 nan 8.300 nan 0.000 0.493 53 T N 0.472 115.045 114.554 0.031 0.000 3.003 53 T HA 0.113 4.408 4.350 -0.092 0.000 0.261 53 T C 0.389 174.962 174.700 -0.211 0.000 1.003 53 T CA 0.150 62.186 62.100 -0.106 0.000 0.917 53 T CB -0.347 68.525 68.868 0.006 0.000 1.084 53 T HN 0.552 nan 8.240 nan 0.000 0.522 54 N N 0.818 119.340 118.700 -0.295 0.000 2.497 54 N HA 0.162 4.847 4.740 -0.092 0.000 0.284 54 N C -0.982 174.389 175.510 -0.231 0.000 1.459 54 N CA -0.417 52.538 53.050 -0.159 0.000 0.899 54 N CB 0.060 38.561 38.487 0.024 0.000 1.316 54 N HN 0.169 nan 8.380 nan 0.000 0.500 55 D N 1.274 121.288 120.400 -0.644 0.000 2.548 55 D HA 0.373 4.958 4.640 -0.092 0.000 0.231 55 D C -0.390 175.863 176.300 -0.079 0.000 1.142 55 D CA 0.561 54.338 54.000 -0.372 0.000 0.866 55 D CB 0.818 41.371 40.800 -0.412 0.000 1.190 55 D HN 0.587 nan 8.370 nan 0.000 0.469 56 A N 2.068 124.913 122.820 0.041 0.000 2.586 56 A HA 0.509 4.774 4.320 -0.092 0.000 0.290 56 A C -0.483 177.132 177.584 0.052 0.000 1.086 56 A CA -0.789 51.268 52.037 0.033 0.000 0.665 56 A CB 0.863 19.886 19.000 0.038 0.000 1.279 56 A HN 0.401 nan 8.150 nan 0.000 0.423 57 T N 1.394 115.963 114.554 0.026 0.000 2.792 57 T HA 0.414 4.709 4.350 -0.092 0.000 0.286 57 T C 1.383 176.103 174.700 0.034 0.000 0.970 57 T CA 2.099 64.209 62.100 0.017 0.000 1.187 57 T CB -0.007 68.862 68.868 0.001 0.000 0.915 57 T HN 2.323 nan 8.240 nan 0.000 0.529 58 G N 3.758 112.583 108.800 0.041 0.000 2.179 58 G HA2 -0.202 3.703 3.960 -0.092 0.000 0.220 58 G HA3 -0.202 3.703 3.960 -0.092 0.000 0.220 58 G C 0.110 175.062 174.900 0.087 0.000 0.990 58 G CA -0.555 44.575 45.100 0.049 0.000 0.646 58 G HN 0.683 nan 8.290 nan 0.000 0.517 59 R N 0.795 121.381 120.500 0.143 0.000 2.393 59 R HA 0.643 4.928 4.340 -0.092 0.000 0.310 59 R C -1.397 175.064 176.300 0.268 0.000 0.968 59 R CA -0.669 55.556 56.100 0.208 0.000 0.867 59 R CB 1.284 31.778 30.300 0.323 0.000 1.124 59 R HN 0.149 nan 8.270 nan 0.000 0.450 60 D N 1.178 121.635 120.400 0.096 0.000 2.736 60 D HA 0.277 4.862 4.640 -0.092 0.000 0.223 60 D C -1.077 175.058 176.300 -0.274 0.000 1.231 60 D CA -0.463 53.543 54.000 0.010 0.000 0.818 60 D CB 2.698 43.644 40.800 0.242 0.000 1.587 60 D HN 0.047 nan 8.370 nan 0.000 0.463 61 V N 1.337 120.931 119.914 -0.533 0.000 2.581 61 V HA 0.466 4.531 4.120 -0.092 0.000 0.303 61 V C -0.324 175.459 176.094 -0.519 0.000 1.041 61 V CA -0.596 61.362 62.300 -0.570 0.000 0.907 61 V CB 2.048 33.400 31.823 -0.785 0.000 0.994 61 V HN 0.419 nan 8.190 nan 0.000 0.442 62 Q N 2.655 122.037 119.800 -0.696 0.000 2.310 62 Q HA 0.617 4.902 4.340 -0.092 0.000 0.270 62 Q C -1.968 173.695 176.000 -0.562 0.000 1.025 62 Q CA -0.419 54.780 55.803 -1.005 0.000 0.772 62 Q CB 2.228 30.008 28.738 -1.597 0.000 1.253 62 Q HN 0.583 nan 8.270 nan 0.000 0.450 63 V N 4.389 124.053 119.914 -0.417 0.000 2.357 63 V HA 0.077 4.142 4.120 -0.092 0.000 0.284 63 V C 0.530 176.508 176.094 -0.192 0.000 1.018 63 V CA -0.432 61.729 62.300 -0.231 0.000 0.841 63 V CB 1.413 33.214 31.823 -0.037 0.000 0.991 63 V HN 0.859 nan 8.190 nan 0.000 0.437 64 D N 3.617 123.872 120.400 -0.241 0.000 2.091 64 D HA -0.023 4.562 4.640 -0.092 0.000 0.199 64 D C 0.159 176.496 176.300 0.061 0.000 0.980 64 D CA 1.833 55.748 54.000 -0.142 0.000 0.831 64 D CB 0.336 40.984 40.800 -0.252 0.000 0.987 64 D HN 0.651 nan 8.370 nan 0.000 0.460 65 Y N -1.480 118.830 120.300 0.017 0.000 2.750 65 Y HA 0.430 4.960 4.550 -0.033 0.000 0.335 65 Y C -0.908 174.934 175.900 -0.097 0.000 1.252 65 Y CA -1.760 56.369 58.100 0.047 0.000 1.064 65 Y CB 0.466 38.941 38.460 0.026 0.000 1.321 65 Y HN -0.071 nan 8.280 nan 0.000 0.451 66 I N -0.205 120.390 120.570 0.041 0.000 2.957 66 I HA 0.945 5.060 4.170 -0.092 0.000 0.310 66 I C -1.575 174.595 176.117 0.088 0.000 1.063 66 I CA -1.501 59.724 61.300 -0.124 0.000 1.033 66 I CB 2.460 40.117 38.000 -0.570 0.000 1.230 66 I HN 0.462 nan 8.210 nan 0.000 0.447 67 V N 4.268 124.211 119.914 0.049 0.000 2.483 67 V HA 0.429 4.494 4.120 -0.092 0.000 0.297 67 V C -0.341 175.753 176.094 0.001 0.000 1.027 67 V CA -0.578 61.745 62.300 0.039 0.000 0.855 67 V CB 1.591 33.449 31.823 0.058 0.000 0.995 67 V HN 0.564 nan 8.190 nan 0.000 0.424 68 V N 4.922 124.837 119.914 0.001 0.000 2.326 68 V HA 0.445 4.510 4.120 -0.092 0.000 0.281 68 V C 0.343 176.442 176.094 0.009 0.000 1.015 68 V CA -0.797 61.505 62.300 0.004 0.000 0.823 68 V CB 1.119 32.948 31.823 0.011 0.000 1.009 68 V HN 0.976 nan 8.190 nan 0.000 0.436 69 N N 4.397 123.102 118.700 0.010 0.000 2.714 69 N HA -0.232 4.452 4.740 -0.092 0.000 0.252 69 N C 1.280 176.792 175.510 0.004 0.000 1.014 69 N CA 1.521 54.576 53.050 0.008 0.000 0.735 69 N CB -0.937 37.556 38.487 0.010 0.000 0.924 69 N HN 1.466 nan 8.380 nan 0.000 0.540 70 G N -1.153 107.647 108.800 0.000 0.000 2.225 70 G HA2 -0.338 3.567 3.960 -0.092 0.000 0.254 70 G HA3 -0.338 3.567 3.960 -0.092 0.000 0.254 70 G C -0.108 174.783 174.900 -0.014 0.000 0.988 70 G CA 0.492 45.588 45.100 -0.007 0.000 0.625 70 G HN 0.538 nan 8.290 nan 0.000 0.527 71 Q N 1.402 121.198 119.800 -0.007 0.000 2.303 71 Q HA 0.513 4.798 4.340 -0.092 0.000 0.257 71 Q C -0.291 175.703 176.000 -0.009 0.000 0.941 71 Q CA -0.214 55.584 55.803 -0.008 0.000 0.931 71 Q CB 1.324 30.066 28.738 0.006 0.000 1.215 71 Q HN 0.216 nan 8.270 nan 0.000 0.437 72 T N 3.437 117.967 114.554 -0.039 0.000 2.901 72 T HA 0.243 4.538 4.350 -0.092 0.000 0.301 72 T C -0.016 174.696 174.700 0.019 0.000 1.012 72 T CA -0.101 61.964 62.100 -0.058 0.000 1.135 72 T CB 0.341 69.094 68.868 -0.191 0.000 0.936 72 T HN 0.341 nan 8.240 nan 0.000 0.539 73 R N 2.850 123.410 120.500 0.100 0.000 2.422 73 R HA 0.228 4.513 4.340 -0.092 0.000 0.307 73 R C -0.503 175.992 176.300 0.326 0.000 1.004 73 R CA -0.909 55.317 56.100 0.210 0.000 0.882 73 R CB 1.338 31.823 30.300 0.309 0.000 1.164 73 R HN 0.506 nan 8.270 nan 0.000 0.489 74 Q N 1.452 121.394 119.800 0.238 0.000 2.332 74 Q HA 0.118 4.403 4.340 -0.092 0.000 0.263 74 Q C 0.985 177.146 176.000 0.269 0.000 0.979 74 Q CA 0.071 56.026 55.803 0.254 0.000 0.885 74 Q CB 1.548 30.368 28.738 0.136 0.000 1.218 74 Q HN 0.776 nan 8.270 nan 0.000 0.405 75 A N 3.620 126.620 122.820 0.300 0.000 1.933 75 A HA -0.197 4.068 4.320 -0.092 0.000 0.218 75 A C 1.568 179.138 177.584 -0.024 0.000 1.175 75 A CA 1.658 53.772 52.037 0.128 0.000 0.628 75 A CB -0.178 18.921 19.000 0.165 0.000 0.814 75 A HN 0.780 nan 8.150 nan 0.000 0.444 76 E N -0.070 120.153 120.200 0.038 0.000 2.482 76 E HA -0.104 4.191 4.350 -0.092 0.000 0.196 76 E C 0.271 176.878 176.600 0.013 0.000 1.047 76 E CA 0.744 57.160 56.400 0.027 0.000 0.869 76 E CB -0.472 29.261 29.700 0.056 0.000 0.836 76 E HN 0.514 nan 8.360 nan 0.000 0.520 77 N N 1.025 119.732 118.700 0.013 0.000 2.336 77 N HA 0.014 4.699 4.740 -0.092 0.000 0.189 77 N C -0.108 175.383 175.510 -0.032 0.000 1.113 77 N CA 0.263 53.316 53.050 0.005 0.000 0.858 77 N CB 0.343 38.849 38.487 0.031 0.000 0.970 77 N HN 0.176 nan 8.380 nan 0.000 0.471 78 Q N -0.116 119.625 119.800 -0.099 0.000 2.243 78 Q HA 0.224 4.509 4.340 -0.092 0.000 0.252 78 Q C 1.020 176.954 176.000 -0.110 0.000 0.909 78 Q CA -0.143 55.567 55.803 -0.155 0.000 0.922 78 Q CB 1.554 30.064 28.738 -0.382 0.000 1.215 78 Q HN 0.168 nan 8.270 nan 0.000 0.427 79 S N 0.323 115.978 115.700 -0.076 0.000 2.470 79 S HA 0.066 4.481 4.470 -0.092 0.000 0.225 79 S C 0.771 175.337 174.600 -0.056 0.000 1.006 79 S CA -0.087 58.083 58.200 -0.050 0.000 0.934 79 S CB 0.354 63.538 63.200 -0.026 0.000 0.778 79 S HN 0.308 nan 8.310 nan 0.000 0.517 80 V N 3.502 123.376 119.914 -0.066 0.000 2.347 80 V HA 0.547 4.612 4.120 -0.092 0.000 0.280 80 V C -0.537 175.482 176.094 -0.125 0.000 1.021 80 V CA -0.709 61.550 62.300 -0.068 0.000 0.847 80 V CB 0.983 32.809 31.823 0.004 0.000 0.990 80 V HN 0.488 nan 8.190 nan 0.000 0.444 81 N N 3.099 121.710 118.700 -0.148 0.000 2.558 81 N HA 0.177 4.862 4.740 -0.092 0.000 0.285 81 N C 0.538 175.934 175.510 -0.189 0.000 1.112 81 N CA 0.030 52.984 53.050 -0.161 0.000 0.857 81 N CB 2.382 40.824 38.487 -0.076 0.000 1.376 81 N HN 0.655 nan 8.380 nan 0.000 0.526 82 T N -0.709 113.641 114.554 -0.340 0.000 3.086 82 T HA 0.241 4.536 4.350 -0.092 0.000 0.250 82 T C 1.180 175.819 174.700 -0.102 0.000 1.074 82 T CA 0.578 62.505 62.100 -0.288 0.000 0.988 82 T CB 0.233 68.787 68.868 -0.522 0.000 0.988 82 T HN 0.373 nan 8.240 nan 0.000 0.530 83 G N 0.506 109.298 108.800 -0.013 0.000 2.944 83 G HA2 0.337 4.242 3.960 -0.092 0.000 0.223 83 G HA3 0.337 4.242 3.960 -0.092 0.000 0.223 83 G C 0.210 175.252 174.900 0.238 0.000 1.071 83 G CA -0.053 45.127 45.100 0.133 0.000 0.806 83 G HN 0.474 nan 8.290 nan 0.000 0.538 84 V N 1.742 121.778 119.914 0.203 0.000 2.655 84 V HA 0.202 4.267 4.120 -0.092 0.000 0.300 84 V C -0.108 176.223 176.094 0.396 0.000 1.044 84 V CA -0.905 61.608 62.300 0.355 0.000 1.095 84 V CB 0.801 32.767 31.823 0.238 0.000 0.952 84 V HN 0.320 nan 8.190 nan 0.000 0.485 85 W N 8.091 129.615 121.300 0.373 0.000 2.419 85 W HA 0.585 5.187 4.660 -0.096 0.000 0.312 85 W C -0.290 176.222 176.519 -0.012 0.000 1.323 85 W CA -0.047 57.316 57.345 0.030 0.000 1.293 85 W CB 0.818 30.113 29.460 -0.276 0.000 1.324 85 W HN 0.879 nan 8.180 nan 0.000 0.512 86 A N 4.797 127.348 122.820 -0.447 0.000 2.589 86 A HA 0.362 4.627 4.320 -0.092 0.000 0.296 86 A C -0.071 177.251 177.584 -0.437 0.000 1.062 86 A CA -0.562 51.289 52.037 -0.310 0.000 0.686 86 A CB 0.704 19.638 19.000 -0.111 0.000 1.282 86 A HN 0.778 nan 8.150 nan 0.000 0.404 87 N N 0.684 119.201 118.700 -0.306 0.000 2.721 87 N HA -0.255 4.430 4.740 -0.092 0.000 0.249 87 N C 0.131 175.414 175.510 -0.378 0.000 1.072 87 N CA 1.118 54.012 53.050 -0.260 0.000 0.710 87 N CB -1.067 37.306 38.487 -0.189 0.000 0.993 87 N HN 1.148 nan 8.380 nan 0.000 0.547 88 N N -0.696 117.672 118.700 -0.554 0.000 2.735 88 N HA -0.264 4.421 4.740 -0.092 0.000 0.248 88 N C -0.922 174.024 175.510 -0.939 0.000 1.083 88 N CA 1.901 54.602 53.050 -0.583 0.000 0.703 88 N CB -0.551 37.839 38.487 -0.162 0.000 1.005 88 N HN 0.851 nan 8.380 nan 0.000 0.550 89 Q N -2.004 116.901 119.800 -1.493 0.000 2.578 89 Q HA 0.489 4.774 4.340 -0.092 0.000 0.284 89 Q C -1.047 174.500 176.000 -0.756 0.000 0.960 89 Q CA -0.909 54.300 55.803 -0.991 0.000 0.809 89 Q CB 0.477 28.973 28.738 -0.404 0.000 1.462 89 Q HN 0.150 nan 8.270 nan 0.000 0.392 90 c N 1.492 120.002 118.600 -0.150 0.000 2.653 90 c HA 0.579 5.094 4.570 -0.092 0.000 0.421 90 c C 1.621 175.710 174.090 -0.002 0.000 1.334 90 c CA 1.546 57.947 56.329 0.120 0.000 1.885 90 c CB -0.452 42.177 42.510 0.198 0.000 2.645 90 c HN 1.169 nan 8.230 nan 0.000 0.601 91 G N 3.058 111.875 108.800 0.029 0.000 2.283 91 G HA2 -0.196 3.709 3.960 -0.092 0.000 0.280 91 G HA3 -0.196 3.709 3.960 -0.092 0.000 0.280 91 G C 0.892 175.749 174.900 -0.071 0.000 1.029 91 G CA 0.538 45.621 45.100 -0.028 0.000 0.840 91 G HN 1.313 nan 8.290 nan 0.000 0.505 92 G N -0.831 107.903 108.800 -0.110 0.000 2.744 92 G HA2 0.444 4.349 3.960 -0.092 0.000 0.211 92 G HA3 0.444 4.349 3.960 -0.092 0.000 0.211 92 G C 0.857 175.694 174.900 -0.106 0.000 1.143 92 G CA 1.575 46.581 45.100 -0.157 0.000 0.788 92 G HN 1.894 nan 8.290 nan 0.000 0.534 93 S N -2.302 113.359 115.700 -0.065 0.000 2.790 93 S HA 0.768 5.183 4.470 -0.092 0.000 0.292 93 S C -0.024 174.555 174.600 -0.034 0.000 1.197 93 S CA -0.132 58.042 58.200 -0.044 0.000 0.851 93 S CB 1.317 64.500 63.200 -0.029 0.000 1.217 93 S HN 0.548 nan 8.310 nan 0.000 0.526 94 G N -0.599 108.184 108.800 -0.028 0.000 2.971 94 G HA2 0.546 4.451 3.960 -0.092 0.000 0.235 94 G HA3 0.546 4.451 3.960 -0.092 0.000 0.235 94 G C -0.845 174.047 174.900 -0.014 0.000 1.351 94 G CA -0.782 44.299 45.100 -0.033 0.000 1.039 94 G HN 1.187 nan 8.290 nan 0.000 0.563 95 N N -1.273 117.411 118.700 -0.026 0.000 2.705 95 N HA -0.143 4.542 4.740 -0.092 0.000 0.255 95 N C -0.507 175.020 175.510 0.029 0.000 1.008 95 N CA 1.084 54.130 53.050 -0.007 0.000 0.742 95 N CB -0.712 37.776 38.487 0.002 0.000 0.906 95 N HN 0.538 nan 8.380 nan 0.000 0.541 96 S N -1.222 114.497 115.700 0.031 0.000 2.546 96 S HA 0.334 4.749 4.470 -0.092 0.000 0.274 96 S C 0.583 175.216 174.600 0.055 0.000 1.121 96 S CA -0.821 57.436 58.200 0.096 0.000 0.887 96 S CB 1.459 64.757 63.200 0.163 0.000 1.094 96 S HN 0.241 nan 8.310 nan 0.000 0.474 97 E N 1.445 121.677 120.200 0.052 0.000 2.347 97 E HA -0.017 4.278 4.350 -0.092 0.000 0.196 97 E C -0.664 175.772 176.600 -0.273 0.000 1.008 97 E CA 0.592 56.916 56.400 -0.126 0.000 0.852 97 E CB 0.208 29.760 29.700 -0.247 0.000 0.783 97 E HN 0.570 nan 8.360 nan 0.000 0.505 98 W N 1.004 122.262 121.300 -0.071 0.000 2.365 98 W HA 0.351 4.986 4.660 -0.042 0.000 0.316 98 W C -0.344 176.053 176.519 -0.204 0.000 1.164 98 W CA -0.456 56.756 57.345 -0.222 0.000 1.204 98 W CB 0.724 29.973 29.460 -0.352 0.000 1.213 98 W HN -0.136 nan 8.180 nan 0.000 0.539 99 L N 5.109 126.312 121.223 -0.034 0.000 2.324 99 L HA 0.247 4.532 4.340 -0.092 0.000 0.274 99 L C 0.913 177.860 176.870 0.129 0.000 1.012 99 L CA -0.642 54.254 54.840 0.094 0.000 0.859 99 L CB 0.738 42.892 42.059 0.159 0.000 1.224 99 L HN 0.651 nan 8.230 nan 0.000 0.429 100 H N 0.494 119.793 119.070 0.382 0.000 2.384 100 H HA 0.103 4.608 4.556 -0.085 0.000 0.300 100 H C 0.557 176.121 175.328 0.394 0.000 1.057 100 H CA 0.324 56.582 56.048 0.349 0.000 1.370 100 H CB 0.553 30.471 29.762 0.259 0.000 1.417 100 H HN 0.477 nan 8.280 nan 0.000 0.527 101 c N 1.625 120.500 118.600 0.459 0.000 2.345 101 c HA 0.273 4.788 4.570 -0.092 0.000 0.370 101 c C 0.798 174.983 174.090 0.158 0.000 1.209 101 c CA -1.211 55.279 56.329 0.267 0.000 2.133 101 c CB 1.080 43.732 42.510 0.237 0.000 2.293 101 c HN 0.400 nan 8.230 nan 0.000 0.544 102 N N 0.983 119.622 118.700 -0.102 0.000 2.407 102 N HA 0.462 5.147 4.740 -0.092 0.000 0.250 102 N C 0.305 175.829 175.510 0.023 0.000 1.236 102 N CA 1.193 54.136 53.050 -0.178 0.000 0.879 102 N CB 0.393 38.762 38.487 -0.197 0.000 1.088 102 N HN 1.121 nan 8.380 nan 0.000 0.450 103 G N 0.232 109.088 108.800 0.094 0.000 2.343 103 G HA2 0.340 4.245 3.960 -0.092 0.000 0.289 103 G HA3 0.340 4.245 3.960 -0.092 0.000 0.289 103 G C -2.166 172.856 174.900 0.204 0.000 1.295 103 G CA -0.833 44.323 45.100 0.093 0.000 0.869 103 G HN 0.567 nan 8.290 nan 0.000 0.522 104 Y N -1.705 118.658 120.300 0.104 0.000 2.588 104 Y HA 0.838 5.331 4.550 -0.096 0.000 0.343 104 Y C -0.707 175.233 175.900 0.067 0.000 1.065 104 Y CA -1.749 56.415 58.100 0.106 0.000 1.038 104 Y CB 1.387 39.903 38.460 0.092 0.000 1.297 104 Y HN 0.558 nan 8.280 nan 0.000 0.467 105 I N 2.454 123.179 120.570 0.258 0.000 2.354 105 I HA 0.323 4.438 4.170 -0.092 0.000 0.292 105 I C -0.117 176.103 176.117 0.170 0.000 0.989 105 I CA -0.758 60.577 61.300 0.058 0.000 1.188 105 I CB 1.841 39.768 38.000 -0.123 0.000 1.342 105 I HN 0.715 nan 8.210 nan 0.000 0.457 106 S N 5.201 120.958 115.700 0.096 0.000 2.452 106 S HA 0.392 4.807 4.470 -0.092 0.000 0.284 106 S C 0.169 174.714 174.600 -0.092 0.000 1.171 106 S CA -0.327 57.952 58.200 0.131 0.000 1.064 106 S CB 0.196 63.504 63.200 0.180 0.000 0.967 106 S HN 0.436 nan 8.310 nan 0.000 0.484 107 F N 3.906 123.912 119.950 0.093 0.000 2.641 107 F HA 0.380 4.837 4.527 -0.117 0.000 0.302 107 F C 1.607 177.440 175.800 0.055 0.000 1.098 107 F CA 0.417 58.459 58.000 0.071 0.000 1.318 107 F CB -0.129 38.913 39.000 0.069 0.000 1.035 107 F HN 0.939 nan 8.300 nan 0.000 0.551 108 G N 0.744 109.646 108.800 0.170 0.000 2.804 108 G HA2 -0.270 3.635 3.960 -0.092 0.000 0.230 108 G HA3 -0.270 3.635 3.960 -0.092 0.000 0.230 108 G C -0.228 174.736 174.900 0.107 0.000 1.386 108 G CA -0.988 44.180 45.100 0.114 0.000 0.875 108 G HN 0.189 nan 8.290 nan 0.000 0.557 109 N N -0.464 118.280 118.700 0.073 0.000 2.395 109 N HA 0.203 4.888 4.740 -0.092 0.000 0.246 109 N C 1.401 176.947 175.510 0.061 0.000 1.246 109 N CA 0.313 53.396 53.050 0.056 0.000 0.879 109 N CB 0.778 39.289 38.487 0.041 0.000 1.098 109 N HN 0.625 nan 8.380 nan 0.000 0.444 110 V N 0.000 119.943 119.914 0.049 0.000 2.409 110 V HA 0.000 4.065 4.120 -0.092 0.000 0.244 110 V CA 0.000 62.324 62.300 0.041 0.000 1.235 110 V CB 0.000 31.841 31.823 0.030 0.000 1.184 110 V HN 0.000 nan 8.190 nan 0.000 0.556