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 1td0_1_A DATA FIRST_RESID 11 DATA SEQUENCE EVRIFAGNDP AHTATGSSGI SSPTPALTPL MLDEATGKLV VWDGQKAGSA DATA SEQUENCE VGILVLPLEG TETALTYYKS GTFATEAIHW PESVDEHKKA NAFAGSALSH DATA SEQUENCE AA 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.605 176.600 0.008 0.000 1.382 11 E CA 0.000 56.405 56.400 0.009 0.000 0.976 11 E CB 0.000 29.705 29.700 0.009 0.000 0.812 12 V N 1.577 121.495 119.914 0.008 0.000 2.364 12 V HA 0.740 4.861 4.120 0.002 0.000 0.252 12 V C 1.029 177.121 176.094 -0.003 0.000 1.075 12 V CA 0.404 62.706 62.300 0.004 0.000 1.033 12 V CB -0.234 31.592 31.823 0.006 0.000 1.116 12 V HN 1.376 nan 8.190 nan 0.000 0.488 13 R N 4.078 124.576 120.500 -0.003 0.000 2.522 13 R HA 0.450 4.791 4.340 0.002 0.000 0.284 13 R C 0.316 176.584 176.300 -0.054 0.000 1.032 13 R CA 0.589 56.684 56.100 -0.008 0.000 1.049 13 R CB -0.211 30.091 30.300 0.003 0.000 0.956 13 R HN 0.895 nan 8.270 nan 0.000 0.422 14 I N 0.591 121.086 120.570 -0.125 0.000 3.941 14 I HA 0.236 4.407 4.170 0.002 0.000 0.321 14 I C -0.232 175.545 176.117 -0.567 0.000 1.284 14 I CA 0.009 61.127 61.300 -0.302 0.000 1.226 14 I CB 0.290 38.056 38.000 -0.391 0.000 1.045 14 I HN 0.601 nan 8.210 nan 0.000 0.420 15 F N 1.210 121.013 119.950 -0.244 0.000 2.371 15 F HA 0.529 5.057 4.527 0.001 0.000 0.343 15 F C 1.133 176.786 175.800 -0.246 0.000 1.150 15 F CA -1.000 56.747 58.000 -0.421 0.000 1.220 15 F CB 0.533 39.255 39.000 -0.463 0.000 1.475 15 F HN -0.095 nan 8.300 nan 0.000 0.521 16 A N 1.918 124.705 122.820 -0.055 0.000 2.358 16 A HA 0.518 4.839 4.320 0.002 0.000 0.232 16 A C 0.973 178.548 177.584 -0.014 0.000 1.498 16 A CA 0.679 52.709 52.037 -0.011 0.000 1.400 16 A CB -1.106 17.906 19.000 0.020 0.000 0.852 16 A HN 0.679 nan 8.150 nan 0.000 0.605 17 G N -0.837 107.942 108.800 -0.036 0.000 2.677 17 G HA2 0.396 4.357 3.960 0.002 0.000 0.291 17 G HA3 0.396 4.357 3.960 0.002 0.000 0.291 17 G C 0.254 175.104 174.900 -0.083 0.000 1.435 17 G CA 0.050 45.118 45.100 -0.053 0.000 0.826 17 G HN 0.217 nan 8.290 nan 0.000 0.491 18 N N -0.384 118.267 118.700 -0.081 0.000 2.432 18 N HA -0.036 4.705 4.740 0.002 0.000 0.174 18 N C -0.019 175.414 175.510 -0.128 0.000 1.037 18 N CA 0.394 53.386 53.050 -0.097 0.000 0.892 18 N CB -0.078 38.370 38.487 -0.066 0.000 1.049 18 N HN 0.609 nan 8.380 nan 0.000 0.442 19 D N 2.821 123.154 120.400 -0.113 0.000 2.502 19 D HA 0.082 4.723 4.640 0.002 0.000 0.249 19 D C -2.200 173.971 176.300 -0.216 0.000 1.188 19 D CA -1.117 52.809 54.000 -0.123 0.000 0.890 19 D CB -0.050 40.703 40.800 -0.079 0.000 1.140 19 D HN 0.121 nan 8.370 nan 0.000 0.505 20 P HA 0.099 nan 4.420 nan 0.000 0.261 20 P C -0.492 176.449 177.300 -0.598 0.000 1.173 20 P CA 0.156 63.007 63.100 -0.414 0.000 0.760 20 P CB 0.472 31.964 31.700 -0.346 0.000 0.783 21 A N 3.795 126.252 122.820 -0.605 0.000 2.327 21 A HA 0.451 4.772 4.320 0.002 0.000 0.283 21 A C -0.434 176.904 177.584 -0.410 0.000 1.127 21 A CA -0.100 51.670 52.037 -0.445 0.000 0.810 21 A CB 0.078 18.756 19.000 -0.538 0.000 1.066 21 A HN 0.676 nan 8.150 nan 0.000 0.492 22 H N -0.425 118.696 119.070 0.085 0.000 2.821 22 H HA 0.622 5.179 4.556 0.001 0.000 0.373 22 H C 0.165 175.544 175.328 0.085 0.000 1.165 22 H CA -0.227 55.852 56.048 0.051 0.000 1.154 22 H CB 2.186 31.948 29.762 -0.001 0.000 1.765 22 H HN 0.800 nan 8.280 nan 0.000 0.549 23 T N -0.413 114.208 114.554 0.112 0.000 2.940 23 T HA 0.904 5.255 4.350 0.002 0.000 0.288 23 T C -0.352 174.208 174.700 -0.232 0.000 1.045 23 T CA -0.745 61.297 62.100 -0.097 0.000 1.018 23 T CB 2.017 70.794 68.868 -0.150 0.000 1.151 23 T HN 0.732 nan 8.240 nan 0.000 0.529 24 A N 0.869 123.400 122.820 -0.481 0.000 2.602 24 A HA 0.893 5.214 4.320 0.002 0.000 0.290 24 A C -0.109 177.231 177.584 -0.408 0.000 1.114 24 A CA -0.751 50.986 52.037 -0.501 0.000 0.683 24 A CB 1.255 19.825 19.000 -0.717 0.000 1.281 24 A HN 1.438 nan 8.150 nan 0.000 0.416 25 T N -1.655 112.820 114.554 -0.132 0.000 2.908 25 T HA 0.886 5.237 4.350 0.002 0.000 0.290 25 T C -0.004 174.818 174.700 0.205 0.000 1.034 25 T CA -0.190 61.944 62.100 0.056 0.000 1.010 25 T CB 1.834 70.714 68.868 0.019 0.000 1.068 25 T HN 2.185 nan 8.240 nan 0.000 0.481 26 G N -0.150 108.786 108.800 0.228 0.000 2.601 26 G HA2 0.496 4.457 3.960 0.002 0.000 0.291 26 G HA3 0.496 4.457 3.960 0.002 0.000 0.291 26 G C -0.960 173.989 174.900 0.081 0.000 1.456 26 G CA -0.758 44.446 45.100 0.173 0.000 0.804 26 G HN 0.884 nan 8.290 nan 0.000 0.499 27 S N -0.231 115.497 115.700 0.046 0.000 2.516 27 S HA 0.432 4.903 4.470 0.002 0.000 0.282 27 S C 0.718 175.320 174.600 0.004 0.000 1.286 27 S CA 0.287 58.500 58.200 0.022 0.000 1.066 27 S CB 0.442 63.651 63.200 0.016 0.000 0.884 27 S HN 1.134 nan 8.310 nan 0.000 0.491 28 S N 3.259 118.961 115.700 0.004 0.000 2.508 28 S HA 0.616 5.087 4.470 0.002 0.000 0.284 28 S C 0.826 175.422 174.600 -0.006 0.000 1.192 28 S CA -0.236 57.960 58.200 -0.007 0.000 1.070 28 S CB 0.967 64.167 63.200 -0.000 0.000 1.004 28 S HN 0.944 nan 8.310 nan 0.000 0.493 29 G N 3.992 112.785 108.800 -0.011 0.000 3.519 29 G HA2 0.283 4.244 3.960 0.002 0.000 0.269 29 G HA3 0.283 4.244 3.960 0.002 0.000 0.269 29 G C 0.075 174.971 174.900 -0.007 0.000 1.028 29 G CA -0.300 44.795 45.100 -0.008 0.000 0.809 29 G HN 0.680 nan 8.290 nan 0.000 0.521 30 I N 2.233 122.798 120.570 -0.007 0.000 2.441 30 I HA 0.168 4.339 4.170 0.002 0.000 0.287 30 I C 0.734 176.848 176.117 -0.004 0.000 1.049 30 I CA -0.157 61.140 61.300 -0.006 0.000 1.381 30 I CB 1.742 39.739 38.000 -0.005 0.000 1.409 30 I HN 0.136 nan 8.210 nan 0.000 0.523 31 S N 3.016 118.713 115.700 -0.005 0.000 2.592 31 S HA 0.432 4.903 4.470 0.002 0.000 0.243 31 S C -0.151 174.446 174.600 -0.005 0.000 1.160 31 S CA -0.529 57.668 58.200 -0.005 0.000 1.145 31 S CB -0.128 63.069 63.200 -0.005 0.000 0.909 31 S HN 0.681 nan 8.310 nan 0.000 0.487 32 S N -0.772 114.925 115.700 -0.005 0.000 2.552 32 S HA 0.610 5.081 4.470 0.002 0.000 0.272 32 S C -3.590 171.007 174.600 -0.005 0.000 1.150 32 S CA -1.287 56.909 58.200 -0.006 0.000 0.849 32 S CB 0.415 63.609 63.200 -0.009 0.000 1.113 32 S HN 0.045 nan 8.310 nan 0.000 0.458 33 P HA 0.216 nan 4.420 nan 0.000 0.260 33 P C -0.727 176.570 177.300 -0.005 0.000 1.185 33 P CA 0.542 63.639 63.100 -0.004 0.000 0.763 33 P CB 0.133 31.829 31.700 -0.007 0.000 0.776 34 T N 6.210 120.765 114.554 0.002 0.000 2.841 34 T HA 0.427 4.778 4.350 0.002 0.000 0.285 34 T C -2.452 172.261 174.700 0.022 0.000 0.991 34 T CA -1.681 60.423 62.100 0.007 0.000 0.966 34 T CB 1.448 70.322 68.868 0.010 0.000 0.962 34 T HN 0.229 nan 8.240 nan 0.000 0.438 35 P HA 0.386 nan 4.420 nan 0.000 0.274 35 P C -0.502 176.870 177.300 0.120 0.000 1.246 35 P CA -0.480 62.669 63.100 0.081 0.000 0.795 35 P CB 0.622 32.365 31.700 0.071 0.000 1.006 36 A N 1.702 124.590 122.820 0.114 0.000 2.346 36 A HA 0.363 4.684 4.320 0.002 0.000 0.252 36 A C 0.923 178.530 177.584 0.038 0.000 1.089 36 A CA -0.422 51.659 52.037 0.073 0.000 0.797 36 A CB -0.847 18.191 19.000 0.064 0.000 1.047 36 A HN 0.711 nan 8.150 nan 0.000 0.494 37 L N -0.797 120.417 121.223 -0.015 0.000 4.140 37 L HA -0.160 4.181 4.340 0.002 0.000 0.406 37 L C 0.108 176.844 176.870 -0.223 0.000 1.175 37 L CA 0.448 55.198 54.840 -0.151 0.000 0.939 37 L CB -2.645 39.237 42.059 -0.295 0.000 2.105 37 L HN 0.749 nan 8.230 nan 0.000 0.803 38 T N 0.295 114.795 114.554 -0.090 0.000 2.795 38 T HA 0.474 4.825 4.350 0.002 0.000 0.282 38 T C -2.256 172.385 174.700 -0.098 0.000 0.980 38 T CA -1.243 60.813 62.100 -0.073 0.000 1.012 38 T CB 1.745 70.630 68.868 0.028 0.000 0.936 38 T HN -0.140 nan 8.240 nan 0.000 0.457 39 P HA 0.252 nan 4.420 nan 0.000 0.267 39 P C -0.855 176.479 177.300 0.058 0.000 1.205 39 P CA -0.116 62.940 63.100 -0.074 0.000 0.765 39 P CB 0.427 32.011 31.700 -0.194 0.000 0.828 40 L N 3.741 124.983 121.223 0.031 0.000 2.342 40 L HA 0.685 5.026 4.340 0.002 0.000 0.271 40 L C 0.396 177.292 176.870 0.043 0.000 1.008 40 L CA -0.833 54.019 54.840 0.021 0.000 0.818 40 L CB 1.533 43.530 42.059 -0.105 0.000 1.296 40 L HN 0.362 nan 8.230 nan 0.000 0.427 41 M N 1.191 120.843 119.600 0.088 0.000 2.691 41 M HA 0.620 5.101 4.480 0.002 0.000 0.293 41 M C -1.712 174.608 176.300 0.032 0.000 1.259 41 M CA -0.859 54.508 55.300 0.112 0.000 0.827 41 M CB 2.280 35.048 32.600 0.280 0.000 1.753 41 M HN 0.335 nan 8.290 nan 0.000 0.465 42 L N 1.589 122.831 121.223 0.032 0.000 2.312 42 L HA 0.325 4.666 4.340 0.002 0.000 0.281 42 L C -0.169 176.713 176.870 0.020 0.000 1.070 42 L CA -0.472 54.373 54.840 0.008 0.000 0.805 42 L CB 0.995 43.060 42.059 0.009 0.000 1.174 42 L HN 0.714 nan 8.230 nan 0.000 0.434 43 D N 3.272 123.677 120.400 0.007 0.000 2.339 43 D HA -0.028 4.613 4.640 0.002 0.000 0.256 43 D C 0.919 177.225 176.300 0.009 0.000 1.214 43 D CA -0.099 53.905 54.000 0.007 0.000 0.877 43 D CB 1.206 42.006 40.800 0.001 0.000 1.111 43 D HN 0.479 nan 8.370 nan 0.000 0.478 44 E N 3.000 123.207 120.200 0.012 0.000 2.114 44 E HA -0.233 4.118 4.350 0.002 0.000 0.199 44 E C 1.535 178.141 176.600 0.009 0.000 1.008 44 E CA 1.399 57.806 56.400 0.012 0.000 0.810 44 E CB -0.071 29.637 29.700 0.012 0.000 0.739 44 E HN 0.664 nan 8.360 nan 0.000 0.456 45 A N 0.474 123.297 122.820 0.005 0.000 1.935 45 A HA -0.080 4.241 4.320 0.002 0.000 0.214 45 A C 2.334 179.921 177.584 0.004 0.000 1.178 45 A CA 2.014 54.053 52.037 0.004 0.000 0.640 45 A CB -0.330 18.671 19.000 0.001 0.000 0.825 45 A HN 0.386 nan 8.150 nan 0.000 0.447 46 T N -5.749 108.807 114.554 0.003 0.000 3.023 46 T HA 0.413 4.764 4.350 0.002 0.000 0.249 46 T C 1.488 176.191 174.700 0.004 0.000 1.050 46 T CA 1.206 63.307 62.100 0.003 0.000 1.088 46 T CB 0.281 69.150 68.868 0.001 0.000 0.946 46 T HN 1.667 nan 8.240 nan 0.000 0.480 47 G N 1.609 110.412 108.800 0.004 0.000 2.176 47 G HA2 -0.221 3.740 3.960 0.002 0.000 0.253 47 G HA3 -0.221 3.740 3.960 0.002 0.000 0.253 47 G C -0.024 174.876 174.900 -0.000 0.000 0.979 47 G CA 0.191 45.294 45.100 0.005 0.000 0.641 47 G HN 0.699 nan 8.290 nan 0.000 0.530 48 K N -0.157 120.240 120.400 -0.004 0.000 2.098 48 K HA 0.644 4.965 4.320 0.002 0.000 0.257 48 K C 0.514 177.098 176.600 -0.026 0.000 0.999 48 K CA -0.664 55.616 56.287 -0.012 0.000 0.924 48 K CB 1.136 33.631 32.500 -0.007 0.000 1.028 48 K HN 0.155 nan 8.250 nan 0.000 0.466 49 L N 2.655 123.849 121.223 -0.049 0.000 2.331 49 L HA 0.263 4.604 4.340 0.002 0.000 0.278 49 L C -0.000 176.840 176.870 -0.050 0.000 1.106 49 L CA -0.468 54.323 54.840 -0.082 0.000 0.824 49 L CB 0.826 42.780 42.059 -0.174 0.000 1.142 49 L HN 0.430 nan 8.230 nan 0.000 0.443 50 V N 1.118 121.014 119.914 -0.030 0.000 3.167 50 V HA 0.544 4.665 4.120 0.002 0.000 0.310 50 V C -0.055 176.047 176.094 0.013 0.000 1.207 50 V CA -1.024 61.271 62.300 -0.009 0.000 1.059 50 V CB 1.854 33.675 31.823 -0.003 0.000 1.079 50 V HN 0.286 nan 8.190 nan 0.000 0.446 51 V N 1.096 121.023 119.914 0.021 0.000 2.673 51 V HA 0.023 4.144 4.120 0.002 0.000 0.303 51 V C 0.067 176.222 176.094 0.102 0.000 1.046 51 V CA 0.321 62.653 62.300 0.053 0.000 1.126 51 V CB 0.444 32.284 31.823 0.028 0.000 0.934 51 V HN 0.980 nan 8.190 nan 0.000 0.487 52 W N 6.173 127.442 121.300 -0.050 0.000 2.322 52 W HA 0.187 4.848 4.660 0.002 0.000 0.328 52 W C 1.069 177.576 176.519 -0.019 0.000 1.395 52 W CA -0.647 56.673 57.345 -0.041 0.000 1.267 52 W CB 0.412 29.834 29.460 -0.063 0.000 1.259 52 W HN 0.833 nan 8.180 nan 0.000 0.560 53 D N 2.903 122.993 120.400 -0.516 0.000 2.349 53 D HA 0.078 4.719 4.640 0.002 0.000 0.224 53 D C 1.775 177.560 176.300 -0.858 0.000 1.029 53 D CA 0.595 54.281 54.000 -0.524 0.000 0.879 53 D CB -0.311 40.311 40.800 -0.296 0.000 0.906 53 D HN 0.735 nan 8.370 nan 0.000 0.528 54 G N 0.214 107.871 108.800 -1.904 0.000 2.168 54 G HA2 -0.373 3.588 3.960 0.002 0.000 0.263 54 G HA3 -0.373 3.588 3.960 0.002 0.000 0.263 54 G C 1.146 175.645 174.900 -0.667 0.000 0.977 54 G CA 0.516 44.558 45.100 -1.763 0.000 0.659 54 G HN 0.334 nan 8.290 nan 0.000 0.533 55 Q N -0.331 119.192 119.800 -0.462 0.000 2.378 55 Q HA 0.131 4.472 4.340 0.002 0.000 0.205 55 Q C 1.059 177.041 176.000 -0.029 0.000 0.954 55 Q CA 1.151 56.848 55.803 -0.177 0.000 0.901 55 Q CB 0.277 28.933 28.738 -0.138 0.000 0.981 55 Q HN 0.682 nan 8.270 nan 0.000 0.483 56 K N -0.490 119.958 120.400 0.080 0.000 2.501 56 K HA 0.574 4.895 4.320 0.002 0.000 0.252 56 K C -1.280 175.526 176.600 0.343 0.000 0.934 56 K CA -0.453 55.943 56.287 0.183 0.000 0.797 56 K CB 2.351 34.937 32.500 0.143 0.000 1.270 56 K HN -0.064 nan 8.250 nan 0.000 0.431 57 A N 0.671 123.631 122.820 0.234 0.000 2.425 57 A HA 0.516 4.837 4.320 0.002 0.000 0.249 57 A C 1.143 178.802 177.584 0.126 0.000 1.084 57 A CA 0.982 53.135 52.037 0.193 0.000 0.781 57 A CB -0.318 18.758 19.000 0.126 0.000 1.019 57 A HN 0.995 nan 8.150 nan 0.000 0.490 58 G N 0.671 109.496 108.800 0.041 0.000 2.184 58 G HA2 -0.275 3.686 3.960 0.002 0.000 0.264 58 G HA3 -0.275 3.686 3.960 0.002 0.000 0.264 58 G C 1.010 175.934 174.900 0.040 0.000 0.975 58 G CA 1.374 46.491 45.100 0.028 0.000 0.642 58 G HN 2.085 nan 8.290 nan 0.000 0.536 59 S N -0.981 114.773 115.700 0.089 0.000 2.556 59 S HA 0.646 5.117 4.470 0.002 0.000 0.216 59 S C 1.164 175.787 174.600 0.038 0.000 0.970 59 S CA 1.097 59.383 58.200 0.143 0.000 0.912 59 S CB 0.621 63.998 63.200 0.295 0.000 0.790 59 S HN 1.803 nan 8.310 nan 0.000 0.504 60 A N 2.028 124.661 122.820 -0.311 0.000 2.343 60 A HA 0.570 4.891 4.320 0.002 0.000 0.305 60 A C 0.953 178.530 177.584 -0.011 0.000 1.308 60 A CA -0.426 51.342 52.037 -0.448 0.000 0.949 60 A CB 0.085 18.331 19.000 -1.256 0.000 1.148 60 A HN 0.963 nan 8.150 nan 0.000 0.545 61 V N 0.918 120.850 119.914 0.030 0.000 3.647 61 V HA 0.585 4.706 4.120 0.002 0.000 0.279 61 V C 0.682 176.832 176.094 0.094 0.000 1.314 61 V CA 0.636 62.981 62.300 0.076 0.000 1.125 61 V CB -0.784 31.055 31.823 0.027 0.000 0.907 61 V HN 1.194 nan 8.190 nan 0.000 0.434 62 G N -0.433 108.407 108.800 0.067 0.000 2.506 62 G HA2 0.637 4.598 3.960 0.002 0.000 0.292 62 G HA3 0.637 4.598 3.960 0.002 0.000 0.292 62 G C -1.804 173.111 174.900 0.026 0.000 1.425 62 G CA -0.807 44.353 45.100 0.101 0.000 0.788 62 G HN 0.151 nan 8.290 nan 0.000 0.490 63 I N 0.646 121.224 120.570 0.014 0.000 2.466 63 I HA 0.296 4.467 4.170 0.002 0.000 0.289 63 I C -0.367 175.785 176.117 0.059 0.000 1.026 63 I CA -0.850 60.405 61.300 -0.074 0.000 1.078 63 I CB 2.011 39.783 38.000 -0.380 0.000 1.249 63 I HN 0.415 nan 8.210 nan 0.000 0.429 64 L N 7.243 128.475 121.223 0.015 0.000 2.540 64 L HA 0.036 4.377 4.340 0.002 0.000 0.276 64 L C 0.682 177.547 176.870 -0.009 0.000 1.212 64 L CA 0.845 55.694 54.840 0.016 0.000 0.893 64 L CB 1.148 43.214 42.059 0.011 0.000 1.138 64 L HN 0.498 nan 8.230 nan 0.000 0.491 65 V N 5.162 125.001 119.914 -0.125 0.000 2.500 65 V HA 0.068 4.189 4.120 0.002 0.000 0.243 65 V C 0.770 176.832 176.094 -0.054 0.000 1.039 65 V CA 0.719 62.874 62.300 -0.243 0.000 1.053 65 V CB -0.309 31.206 31.823 -0.512 0.000 0.695 65 V HN 0.570 nan 8.190 nan 0.000 0.463 66 L N 1.632 122.832 121.223 -0.037 0.000 2.354 66 L HA 0.482 4.823 4.340 0.002 0.000 0.269 66 L C -2.539 174.338 176.870 0.013 0.000 1.005 66 L CA -1.978 52.861 54.840 -0.001 0.000 0.819 66 L CB 2.159 44.214 42.059 -0.007 0.000 1.311 66 L HN 0.031 nan 8.230 nan 0.000 0.423 67 P HA 0.108 nan 4.420 nan 0.000 0.267 67 P C -1.161 176.149 177.300 0.017 0.000 1.200 67 P CA 0.020 63.135 63.100 0.026 0.000 0.772 67 P CB 0.923 32.642 31.700 0.030 0.000 0.855 68 L N 2.562 123.794 121.223 0.015 0.000 2.329 68 L HA 0.257 4.598 4.340 0.002 0.000 0.279 68 L C 1.673 178.547 176.870 0.007 0.000 1.014 68 L CA -0.706 54.140 54.840 0.010 0.000 0.814 68 L CB 1.601 43.665 42.059 0.008 0.000 1.257 68 L HN 0.278 nan 8.230 nan 0.000 0.424 69 E N 2.046 122.249 120.200 0.005 0.000 2.208 69 E HA -0.010 4.341 4.350 0.002 0.000 0.193 69 E C 1.415 178.016 176.600 0.001 0.000 0.988 69 E CA 1.025 57.427 56.400 0.003 0.000 0.828 69 E CB 0.302 30.005 29.700 0.003 0.000 0.763 69 E HN 1.008 nan 8.360 nan 0.000 0.478 70 G N 0.543 109.344 108.800 0.002 0.000 2.192 70 G HA2 -0.226 3.735 3.960 0.002 0.000 0.193 70 G HA3 -0.226 3.735 3.960 0.002 0.000 0.193 70 G C 0.965 175.865 174.900 -0.000 0.000 0.999 70 G CA 0.674 45.774 45.100 -0.000 0.000 0.659 70 G HN 0.320 nan 8.290 nan 0.000 0.503 71 T N -1.582 112.973 114.554 0.001 0.000 3.091 71 T HA 0.501 4.852 4.350 0.002 0.000 0.277 71 T C 0.306 175.008 174.700 0.003 0.000 0.996 71 T CA 0.377 62.478 62.100 0.001 0.000 0.897 71 T CB 0.937 69.806 68.868 0.001 0.000 1.109 71 T HN 0.229 nan 8.240 nan 0.000 0.534 72 E N 2.317 122.519 120.200 0.004 0.000 2.354 72 E HA 0.353 4.704 4.350 0.002 0.000 0.269 72 E C 1.341 177.945 176.600 0.006 0.000 1.036 72 E CA 0.128 56.532 56.400 0.006 0.000 0.876 72 E CB 1.227 30.931 29.700 0.007 0.000 1.009 72 E HN 0.380 nan 8.360 nan 0.000 0.416 73 T N -1.016 113.542 114.554 0.007 0.000 3.057 73 T HA 0.434 4.785 4.350 0.002 0.000 0.254 73 T C 0.628 175.336 174.700 0.012 0.000 1.094 73 T CA 0.157 62.262 62.100 0.008 0.000 1.088 73 T CB 0.311 69.184 68.868 0.008 0.000 0.934 73 T HN 0.384 nan 8.240 nan 0.000 0.497 74 A N 0.994 123.824 122.820 0.016 0.000 2.527 74 A HA 0.811 5.132 4.320 0.002 0.000 0.293 74 A C -1.425 176.176 177.584 0.029 0.000 1.117 74 A CA -1.143 50.909 52.037 0.026 0.000 0.723 74 A CB 1.427 20.443 19.000 0.028 0.000 1.313 74 A HN 0.606 nan 8.150 nan 0.000 0.411 75 L N -2.541 118.712 121.223 0.050 0.000 2.403 75 L HA 0.950 5.291 4.340 0.002 0.000 0.253 75 L C -0.515 176.418 176.870 0.104 0.000 1.045 75 L CA -0.474 54.399 54.840 0.056 0.000 0.845 75 L CB 1.348 43.432 42.059 0.042 0.000 1.447 75 L HN 0.436 nan 8.230 nan 0.000 0.411 76 T N 1.253 115.854 114.554 0.078 0.000 2.807 76 T HA 0.768 5.119 4.350 0.002 0.000 0.279 76 T C -1.396 173.350 174.700 0.075 0.000 0.993 76 T CA -0.134 61.994 62.100 0.046 0.000 0.970 76 T CB 0.919 69.754 68.868 -0.054 0.000 0.950 76 T HN 0.741 nan 8.240 nan 0.000 0.441 77 Y N 0.226 120.446 120.300 -0.133 0.000 2.553 77 Y HA 0.718 5.269 4.550 0.001 0.000 0.347 77 Y C -1.408 174.415 175.900 -0.129 0.000 1.019 77 Y CA -2.111 55.898 58.100 -0.152 0.000 1.032 77 Y CB 0.574 38.998 38.460 -0.060 0.000 1.284 77 Y HN 0.553 nan 8.280 nan 0.000 0.466 78 Y N 2.280 122.636 120.300 0.092 0.000 2.359 78 Y HA 0.258 4.809 4.550 0.002 0.000 0.330 78 Y C 1.114 177.042 175.900 0.047 0.000 1.143 78 Y CA -0.093 58.052 58.100 0.075 0.000 1.318 78 Y CB 1.339 39.950 38.460 0.251 0.000 1.234 78 Y HN 0.752 nan 8.280 nan 0.000 0.522 79 K N -0.355 120.137 120.400 0.153 0.000 2.374 79 K HA 0.325 4.646 4.320 0.002 0.000 0.202 79 K C -0.267 176.420 176.600 0.146 0.000 1.040 79 K CA 0.071 56.435 56.287 0.129 0.000 1.085 79 K CB 0.590 33.095 32.500 0.008 0.000 0.873 79 K HN 0.475 nan 8.250 nan 0.000 0.539 80 S N -0.994 114.816 115.700 0.183 0.000 2.615 80 S HA 0.788 5.259 4.470 0.002 0.000 0.269 80 S C -0.275 174.415 174.600 0.151 0.000 1.161 80 S CA -0.326 57.955 58.200 0.135 0.000 0.817 80 S CB 1.678 64.950 63.200 0.120 0.000 1.131 80 S HN 0.629 nan 8.310 nan 0.000 0.467 81 G N 0.068 108.908 108.800 0.067 0.000 2.440 81 G HA2 0.309 4.270 3.960 0.002 0.000 0.684 81 G HA3 0.309 4.270 3.960 0.002 0.000 0.684 81 G C -0.943 173.984 174.900 0.045 0.000 1.309 81 G CA -0.398 44.677 45.100 -0.040 0.000 0.931 81 G HN 1.238 nan 8.290 nan 0.000 0.612 82 T N 1.173 115.666 114.554 -0.100 0.000 2.791 82 T HA 0.659 5.010 4.350 0.002 0.000 0.288 82 T C -0.639 174.007 174.700 -0.090 0.000 0.999 82 T CA -0.097 62.016 62.100 0.021 0.000 0.952 82 T CB 0.725 69.592 68.868 -0.001 0.000 0.938 82 T HN 0.465 nan 8.240 nan 0.000 0.444 83 F N 1.492 121.434 119.950 -0.013 0.000 2.483 83 F HA 0.675 5.202 4.527 0.001 0.000 0.329 83 F C 0.730 176.550 175.800 0.034 0.000 1.064 83 F CA -1.512 56.444 58.000 -0.074 0.000 0.986 83 F CB 0.938 39.824 39.000 -0.192 0.000 1.218 83 F HN 0.572 nan 8.300 nan 0.000 0.484 84 A N 1.217 124.119 122.820 0.137 0.000 2.404 84 A HA 0.322 4.643 4.320 0.002 0.000 0.273 84 A C 1.074 178.797 177.584 0.232 0.000 1.144 84 A CA -0.190 51.930 52.037 0.138 0.000 0.806 84 A CB -0.179 18.843 19.000 0.037 0.000 1.080 84 A HN 0.914 nan 8.150 nan 0.000 0.509 85 T N 2.288 117.047 114.554 0.342 0.000 2.721 85 T HA -0.172 4.179 4.350 0.002 0.000 0.268 85 T C 1.448 176.378 174.700 0.383 0.000 1.038 85 T CA 2.419 64.792 62.100 0.454 0.000 1.145 85 T CB -0.164 68.954 68.868 0.417 0.000 0.858 85 T HN 0.815 nan 8.240 nan 0.000 0.459 86 E N 1.085 121.418 120.200 0.223 0.000 2.268 86 E HA 0.140 4.491 4.350 0.002 0.000 0.195 86 E C 2.186 178.849 176.600 0.105 0.000 0.995 86 E CA 0.804 57.304 56.400 0.166 0.000 0.836 86 E CB -0.349 29.413 29.700 0.104 0.000 0.763 86 E HN 0.541 nan 8.360 nan 0.000 0.491 87 A N 0.370 123.214 122.820 0.040 0.000 2.123 87 A HA 0.125 4.446 4.320 0.002 0.000 0.214 87 A C 0.958 178.395 177.584 -0.245 0.000 1.152 87 A CA -0.005 51.982 52.037 -0.085 0.000 0.728 87 A CB -0.117 18.820 19.000 -0.105 0.000 0.814 87 A HN 0.112 nan 8.150 nan 0.000 0.464 88 I N 1.138 121.594 120.570 -0.190 0.000 2.575 88 I HA 0.114 4.285 4.170 0.002 0.000 0.285 88 I C -0.225 175.598 176.117 -0.490 0.000 1.085 88 I CA -0.473 60.544 61.300 -0.473 0.000 1.403 88 I CB 0.565 38.163 38.000 -0.670 0.000 1.409 88 I HN 0.206 nan 8.210 nan 0.000 0.557 89 H N 5.429 124.278 119.070 -0.369 0.000 2.872 89 H HA 0.157 4.714 4.556 0.002 0.000 0.273 89 H C -0.785 174.391 175.328 -0.254 0.000 1.205 89 H CA -0.764 55.166 56.048 -0.197 0.000 1.342 89 H CB -0.131 29.573 29.762 -0.096 0.000 1.469 89 H HN 0.434 nan 8.280 nan 0.000 0.487 90 W N 4.283 125.678 121.300 0.159 0.000 2.215 90 W HA 0.293 4.954 4.660 0.001 0.000 0.342 90 W C -1.469 175.105 176.519 0.092 0.000 1.237 90 W CA -1.580 55.848 57.345 0.138 0.000 1.283 90 W CB -0.087 29.437 29.460 0.105 0.000 1.131 90 W HN 0.419 nan 8.180 nan 0.000 0.606 91 P HA 0.081 nan 4.420 nan 0.000 0.274 91 P C -0.792 176.563 177.300 0.092 0.000 1.231 91 P CA -0.239 62.929 63.100 0.113 0.000 0.790 91 P CB 0.746 32.435 31.700 -0.019 0.000 0.951 92 E N 0.943 121.167 120.200 0.039 0.000 2.529 92 E HA 0.175 4.526 4.350 0.002 0.000 0.259 92 E C 0.861 177.462 176.600 0.001 0.000 0.966 92 E CA 0.812 57.226 56.400 0.023 0.000 0.937 92 E CB -0.482 29.218 29.700 0.001 0.000 0.923 92 E HN 0.700 nan 8.360 nan 0.000 0.468 93 S N 1.268 116.969 115.700 0.003 0.000 3.447 93 S HA -0.159 4.312 4.470 0.002 0.000 0.371 93 S C 0.058 174.637 174.600 -0.035 0.000 0.951 93 S CA 0.691 58.880 58.200 -0.019 0.000 1.269 93 S CB -1.419 nan 63.200 nan 0.000 0.919 93 S HN 0.330 nan 8.310 nan 0.000 0.516 94 V N 1.386 121.284 119.914 -0.027 0.000 2.607 94 V HA 0.518 4.639 4.120 0.002 0.000 0.289 94 V C 0.531 176.592 176.094 -0.055 0.000 1.053 94 V CA -0.356 61.915 62.300 -0.048 0.000 0.996 94 V CB 1.508 33.335 31.823 0.007 0.000 0.995 94 V HN 0.731 nan 8.190 nan 0.000 0.476 95 D N 4.433 124.804 120.400 -0.048 0.000 2.533 95 D HA -0.020 4.621 4.640 0.002 0.000 0.236 95 D C 1.134 177.390 176.300 -0.074 0.000 1.137 95 D CA 0.473 54.448 54.000 -0.043 0.000 0.867 95 D CB 0.886 41.692 40.800 0.010 0.000 1.170 95 D HN 0.647 nan 8.370 nan 0.000 0.474 96 E N 2.311 122.406 120.200 -0.175 0.000 2.150 96 E HA -0.178 4.173 4.350 0.002 0.000 0.193 96 E C 1.490 177.957 176.600 -0.221 0.000 0.985 96 E CA 0.970 57.219 56.400 -0.252 0.000 0.814 96 E CB -0.082 29.417 29.700 -0.334 0.000 0.752 96 E HN 0.642 nan 8.360 nan 0.000 0.466 97 H N 0.696 119.756 119.070 -0.016 0.000 2.372 97 H HA 0.070 4.627 4.556 0.002 0.000 0.301 97 H C 1.975 177.322 175.328 0.031 0.000 1.065 97 H CA 0.870 56.918 56.048 -0.000 0.000 1.364 97 H CB 0.125 29.890 29.762 0.005 0.000 1.406 97 H HN 0.107 nan 8.280 nan 0.000 0.521 98 K N 0.861 121.370 120.400 0.181 0.000 2.211 98 K HA -0.095 4.226 4.320 0.002 0.000 0.203 98 K C 2.178 178.940 176.600 0.270 0.000 1.050 98 K CA 0.672 57.095 56.287 0.226 0.000 0.945 98 K CB 0.260 32.902 32.500 0.237 0.000 0.732 98 K HN 0.149 nan 8.250 nan 0.000 0.451 99 K N 1.190 121.680 120.400 0.150 0.000 2.062 99 K HA -0.064 4.257 4.320 0.002 0.000 0.205 99 K C 2.131 178.691 176.600 -0.068 0.000 1.051 99 K CA 1.070 57.331 56.287 -0.043 0.000 0.941 99 K CB -0.044 32.237 32.500 -0.365 0.000 0.719 99 K HN 0.077 nan 8.250 nan 0.000 0.440 100 A N 1.419 124.236 122.820 -0.006 0.000 1.930 100 A HA -0.098 4.223 4.320 0.002 0.000 0.217 100 A C 1.208 178.819 177.584 0.045 0.000 1.175 100 A CA 1.487 53.537 52.037 0.021 0.000 0.627 100 A CB -0.267 18.729 19.000 -0.006 0.000 0.815 100 A HN 0.397 nan 8.150 nan 0.000 0.443 101 N N -0.367 118.367 118.700 0.057 0.000 2.273 101 N HA 0.345 5.087 4.740 0.002 0.000 0.231 101 N C 1.137 176.633 175.510 -0.022 0.000 1.134 101 N CA 0.655 53.731 53.050 0.043 0.000 0.856 101 N CB 0.256 38.776 38.487 0.055 0.000 1.068 101 N HN 0.403 nan 8.380 nan 0.000 0.510 102 A N 0.114 122.835 122.820 -0.165 0.000 1.948 102 A HA -0.100 4.221 4.320 0.002 0.000 0.220 102 A C 1.250 178.435 177.584 -0.666 0.000 1.177 102 A CA 1.193 52.851 52.037 -0.631 0.000 0.636 102 A CB -0.612 17.606 19.000 -1.303 0.000 0.815 102 A HN 0.299 nan 8.150 nan 0.000 0.449 103 F N -0.277 119.630 119.950 -0.072 0.000 2.695 103 F HA 0.444 4.971 4.527 0.001 0.000 0.303 103 F C 1.332 177.132 175.800 -0.001 0.000 1.091 103 F CA -0.141 57.825 58.000 -0.056 0.000 1.300 103 F CB 0.039 39.038 39.000 -0.000 0.000 1.071 103 F HN 0.164 nan 8.300 nan 0.000 0.578 104 A N 0.890 123.790 122.820 0.133 0.000 2.545 104 A HA 0.404 4.725 4.320 0.002 0.000 0.253 104 A C 1.392 179.029 177.584 0.089 0.000 1.074 104 A CA 1.060 53.159 52.037 0.103 0.000 0.760 104 A CB -0.763 18.278 19.000 0.068 0.000 1.005 104 A HN 0.840 nan 8.150 nan 0.000 0.506 105 G N 1.374 110.226 108.800 0.088 0.000 2.352 105 G HA2 -0.112 3.849 3.960 0.002 0.000 0.204 105 G HA3 -0.112 3.849 3.960 0.002 0.000 0.204 105 G C 0.712 175.662 174.900 0.083 0.000 1.004 105 G CA 0.664 45.809 45.100 0.074 0.000 0.648 105 G HN 2.044 nan 8.290 nan 0.000 0.491 106 S N 0.008 115.772 115.700 0.108 0.000 2.690 106 S HA 0.795 5.266 4.470 0.002 0.000 0.285 106 S C 1.479 176.138 174.600 0.097 0.000 1.135 106 S CA 0.566 58.831 58.200 0.108 0.000 1.020 106 S CB 1.691 64.972 63.200 0.134 0.000 1.159 106 S HN 1.625 nan 8.310 nan 0.000 0.534 107 A N -0.384 122.490 122.820 0.090 0.000 2.251 107 A HA 0.418 4.739 4.320 0.002 0.000 0.209 107 A C 0.575 178.200 177.584 0.068 0.000 1.187 107 A CA -0.149 51.935 52.037 0.079 0.000 0.823 107 A CB -0.779 18.273 19.000 0.087 0.000 0.846 107 A HN 0.661 nan 8.150 nan 0.000 0.486 108 L N 0.665 121.916 121.223 0.046 0.000 2.360 108 L HA 0.555 4.896 4.340 0.002 0.000 0.271 108 L C 0.375 177.264 176.870 0.031 0.000 1.057 108 L CA -0.320 54.487 54.840 -0.054 0.000 0.803 108 L CB 1.808 43.622 42.059 -0.407 0.000 1.207 108 L HN 0.347 nan 8.230 nan 0.000 0.445 109 S N -0.259 115.476 115.700 0.059 0.000 2.643 109 S HA 0.741 5.212 4.470 0.002 0.000 0.270 109 S C -1.304 173.488 174.600 0.320 0.000 1.166 109 S CA -0.969 57.363 58.200 0.219 0.000 0.815 109 S CB 2.076 65.354 63.200 0.130 0.000 1.139 109 S HN 0.839 nan 8.310 nan 0.000 0.472 110 H N -1.265 117.973 119.070 0.279 0.000 3.038 110 H HA 0.885 5.443 4.556 0.002 0.000 0.362 110 H C -0.976 174.474 175.328 0.204 0.000 1.167 110 H CA -0.615 55.604 56.048 0.286 0.000 1.197 110 H CB 1.091 31.129 29.762 0.459 0.000 1.840 110 H HN 1.128 nan 8.280 nan 0.000 0.540 111 A N 1.941 124.867 122.820 0.178 0.000 2.566 111 A HA 0.865 5.186 4.320 0.002 0.000 0.292 111 A C -0.035 177.630 177.584 0.135 0.000 1.112 111 A CA -0.649 51.433 52.037 0.075 0.000 0.707 111 A CB 1.015 20.033 19.000 0.030 0.000 1.302 111 A HN 1.336 nan 8.150 nan 0.000 0.409 112 A N 0.000 122.873 122.820 0.088 0.000 2.254 112 A HA 0.000 4.321 4.320 0.002 0.000 0.244 112 A CA 0.000 52.087 52.037 0.083 0.000 0.836 112 A CB 0.000 19.028 19.000 0.047 0.000 0.831 112 A HN 0.000 nan 8.150 nan 0.000 0.486