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 2mcm_1_A DATA FIRST_RESID 1 DATA SEQUENCE APGVTVTPAT GLSNGQTVTV SATGLTPGTV YHVGQcAVVE PGVIGcDATT DATA SEQUENCE STDVTADAAG KITAQLKVHS SFQAVVGADG TPWGTVNcKV VScSAGLGSD DATA SEQUENCE SGEGAAQAIT FA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 P HA 0.458 nan 4.420 nan 0.000 0.268 2 P C 0.458 177.730 177.300 -0.047 0.000 1.204 2 P CA 0.534 63.603 63.100 -0.051 0.000 0.768 2 P CB 1.269 32.941 31.700 -0.046 0.000 0.842 3 G N 0.715 109.477 108.800 -0.064 0.000 2.667 3 G HA2 0.604 4.576 3.960 0.021 0.000 0.298 3 G HA3 0.604 4.576 3.960 0.021 0.000 0.298 3 G C -1.760 173.101 174.900 -0.065 0.000 1.377 3 G CA -0.495 44.574 45.100 -0.051 0.000 0.964 3 G HN 0.393 nan 8.290 nan 0.000 0.493 4 V N -0.001 119.882 119.914 -0.052 0.000 3.007 4 V HA 0.803 4.936 4.120 0.021 0.000 0.311 4 V C -0.323 175.744 176.094 -0.045 0.000 1.120 4 V CA -0.643 61.623 62.300 -0.056 0.000 0.980 4 V CB 2.546 34.336 31.823 -0.054 0.000 1.033 4 V HN 0.840 nan 8.190 nan 0.000 0.429 5 T N 2.335 116.862 114.554 -0.046 0.000 2.881 5 T HA 0.630 4.993 4.350 0.021 0.000 0.290 5 T C -1.047 173.627 174.700 -0.043 0.000 1.000 5 T CA -0.344 61.731 62.100 -0.041 0.000 0.978 5 T CB 1.747 70.592 68.868 -0.039 0.000 0.997 5 T HN 0.381 nan 8.240 nan 0.000 0.443 6 V N 3.663 123.550 119.914 -0.045 0.000 2.409 6 V HA 0.630 4.763 4.120 0.021 0.000 0.291 6 V C -0.123 175.939 176.094 -0.054 0.000 1.020 6 V CA -0.587 61.683 62.300 -0.050 0.000 0.848 6 V CB 1.854 33.644 31.823 -0.055 0.000 0.990 6 V HN 0.992 nan 8.190 nan 0.000 0.430 7 T N 7.172 121.694 114.554 -0.052 0.000 2.879 7 T HA 0.515 4.878 4.350 0.021 0.000 0.290 7 T C -2.728 171.939 174.700 -0.054 0.000 0.993 7 T CA -1.062 61.007 62.100 -0.051 0.000 0.975 7 T CB 2.286 71.130 68.868 -0.040 0.000 0.981 7 T HN 0.445 nan 8.240 nan 0.000 0.439 8 P HA 0.535 nan 4.420 nan 0.000 0.276 8 P C -0.158 177.085 177.300 -0.095 0.000 1.261 8 P CA -0.586 62.472 63.100 -0.069 0.000 0.800 8 P CB 0.839 32.497 31.700 -0.069 0.000 1.066 9 A N -0.672 122.089 122.820 -0.099 0.000 2.508 9 A HA 0.340 4.673 4.320 0.021 0.000 0.250 9 A C 0.510 178.000 177.584 -0.156 0.000 1.208 9 A CA 0.484 52.446 52.037 -0.125 0.000 0.960 9 A CB -0.329 18.619 19.000 -0.087 0.000 1.099 9 A HN 0.612 nan 8.150 nan 0.000 0.542 10 T N -5.029 109.444 114.554 -0.136 0.000 2.906 10 T HA 0.548 4.910 4.350 0.021 0.000 0.295 10 T C 0.738 175.368 174.700 -0.117 0.000 1.075 10 T CA 0.019 62.042 62.100 -0.128 0.000 1.005 10 T CB 1.258 70.083 68.868 -0.071 0.000 1.136 10 T HN 1.705 nan 8.240 nan 0.000 0.498 11 G N 0.996 109.739 108.800 -0.096 0.000 2.249 11 G HA2 -0.198 3.774 3.960 0.021 0.000 0.273 11 G HA3 -0.198 3.774 3.960 0.021 0.000 0.273 11 G C -0.005 174.857 174.900 -0.063 0.000 1.036 11 G CA 0.330 45.401 45.100 -0.048 0.000 0.824 11 G HN 0.897 nan 8.290 nan 0.000 0.504 12 L N -0.174 120.945 121.223 -0.173 0.000 2.453 12 L HA 0.539 4.892 4.340 0.021 0.000 0.261 12 L C 1.148 178.074 176.870 0.094 0.000 1.179 12 L CA -0.133 54.611 54.840 -0.160 0.000 0.813 12 L CB 1.255 42.971 42.059 -0.571 0.000 1.110 12 L HN 0.255 nan 8.230 nan 0.000 0.466 13 S N 0.512 116.285 115.700 0.121 0.000 2.690 13 S HA 0.222 4.705 4.470 0.021 0.000 0.291 13 S C -0.243 174.516 174.600 0.265 0.000 1.138 13 S CA -0.764 57.548 58.200 0.186 0.000 1.013 13 S CB 1.228 64.481 63.200 0.087 0.000 1.053 13 S HN 0.614 nan 8.310 nan 0.000 0.539 14 N N 0.996 119.810 118.700 0.190 0.000 2.468 14 N HA 0.341 5.093 4.740 0.021 0.000 0.265 14 N C 0.851 176.396 175.510 0.058 0.000 1.199 14 N CA 1.543 54.662 53.050 0.115 0.000 0.928 14 N CB 0.238 38.770 38.487 0.076 0.000 1.059 14 N HN 0.933 nan 8.380 nan 0.000 0.467 15 G N 1.870 110.607 108.800 -0.106 0.000 2.141 15 G HA2 -0.289 3.684 3.960 0.021 0.000 0.242 15 G HA3 -0.289 3.684 3.960 0.021 0.000 0.242 15 G C 0.007 174.844 174.900 -0.105 0.000 0.982 15 G CA 0.257 45.255 45.100 -0.170 0.000 0.662 15 G HN 0.765 nan 8.290 nan 0.000 0.527 16 Q N 0.713 120.474 119.800 -0.065 0.000 2.293 16 Q HA 0.542 4.894 4.340 0.021 0.000 0.251 16 Q C -0.007 175.957 176.000 -0.059 0.000 0.930 16 Q CA 0.098 55.879 55.803 -0.036 0.000 0.893 16 Q CB 0.525 29.256 28.738 -0.011 0.000 1.215 16 Q HN 0.203 nan 8.270 nan 0.000 0.425 17 T N 3.572 118.100 114.554 -0.043 0.000 2.771 17 T HA 0.420 4.782 4.350 0.021 0.000 0.291 17 T C -0.437 174.237 174.700 -0.042 0.000 0.954 17 T CA -0.572 61.504 62.100 -0.040 0.000 1.045 17 T CB 0.699 69.553 68.868 -0.024 0.000 0.917 17 T HN 0.495 nan 8.240 nan 0.000 0.484 18 V N 1.343 121.230 119.914 -0.046 0.000 3.019 18 V HA 0.828 4.960 4.120 0.021 0.000 0.317 18 V C -0.126 175.944 176.094 -0.040 0.000 1.094 18 V CA -0.850 61.420 62.300 -0.050 0.000 1.000 18 V CB 2.008 33.791 31.823 -0.067 0.000 1.060 18 V HN 0.729 nan 8.190 nan 0.000 0.443 19 T N 1.948 116.479 114.554 -0.039 0.000 2.771 19 T HA 0.608 4.971 4.350 0.021 0.000 0.281 19 T C -0.428 174.250 174.700 -0.037 0.000 0.982 19 T CA -0.264 61.816 62.100 -0.033 0.000 0.978 19 T CB 1.304 70.154 68.868 -0.031 0.000 0.930 19 T HN 0.698 nan 8.240 nan 0.000 0.447 20 V N 3.769 123.662 119.914 -0.035 0.000 2.350 20 V HA 0.426 4.559 4.120 0.021 0.000 0.276 20 V C 0.056 176.123 176.094 -0.045 0.000 1.028 20 V CA -0.567 61.709 62.300 -0.040 0.000 0.860 20 V CB 1.317 33.119 31.823 -0.035 0.000 0.990 20 V HN 0.954 nan 8.190 nan 0.000 0.453 21 S N 4.037 119.708 115.700 -0.049 0.000 2.498 21 S HA 0.841 5.323 4.470 0.021 0.000 0.317 21 S C -0.023 174.536 174.600 -0.069 0.000 1.090 21 S CA -0.463 57.704 58.200 -0.054 0.000 1.089 21 S CB 1.669 64.842 63.200 -0.046 0.000 0.997 21 S HN 1.010 nan 8.310 nan 0.000 0.470 22 A N 2.606 125.373 122.820 -0.089 0.000 2.413 22 A HA 0.949 5.281 4.320 0.021 0.000 0.307 22 A C -0.050 177.464 177.584 -0.117 0.000 1.087 22 A CA -0.834 51.133 52.037 -0.118 0.000 0.750 22 A CB 1.408 20.302 19.000 -0.176 0.000 1.296 22 A HN 0.767 nan 8.150 nan 0.000 0.423 23 T N -2.541 111.947 114.554 -0.110 0.000 2.883 23 T HA 0.667 5.029 4.350 0.021 0.000 0.296 23 T C 0.635 175.280 174.700 -0.092 0.000 1.117 23 T CA 0.078 62.124 62.100 -0.091 0.000 1.006 23 T CB 1.239 70.072 68.868 -0.060 0.000 1.191 23 T HN 2.506 nan 8.240 nan 0.000 0.508 24 G N 0.388 109.146 108.800 -0.070 0.000 2.147 24 G HA2 -0.176 3.797 3.960 0.021 0.000 0.244 24 G HA3 -0.176 3.797 3.960 0.021 0.000 0.244 24 G C -0.067 174.798 174.900 -0.058 0.000 1.005 24 G CA 0.376 45.446 45.100 -0.051 0.000 0.713 24 G HN 0.862 nan 8.290 nan 0.000 0.515 25 L N -0.389 120.777 121.223 -0.095 0.000 2.472 25 L HA 0.602 4.954 4.340 0.021 0.000 0.256 25 L C 0.901 177.792 176.870 0.035 0.000 1.111 25 L CA -0.702 54.084 54.840 -0.090 0.000 0.800 25 L CB 0.692 42.543 42.059 -0.347 0.000 1.286 25 L HN 0.075 nan 8.230 nan 0.000 0.479 26 T N 1.223 115.876 114.554 0.165 0.000 2.728 26 T HA 0.276 4.638 4.350 0.021 0.000 0.296 26 T C -2.403 172.373 174.700 0.127 0.000 0.940 26 T CA -1.089 61.088 62.100 0.128 0.000 1.013 26 T CB 0.995 69.937 68.868 0.123 0.000 0.912 26 T HN 0.246 nan 8.240 nan 0.000 0.484 27 P HA 0.175 nan 4.420 nan 0.000 0.264 27 P C 1.124 178.455 177.300 0.051 0.000 1.183 27 P CA 0.887 64.020 63.100 0.055 0.000 0.763 27 P CB 0.308 32.025 31.700 0.028 0.000 0.807 28 G N 1.486 110.316 108.800 0.050 0.000 2.205 28 G HA2 -0.227 3.746 3.960 0.021 0.000 0.261 28 G HA3 -0.227 3.746 3.960 0.021 0.000 0.261 28 G C 0.356 175.258 174.900 0.003 0.000 0.980 28 G CA 0.225 45.339 45.100 0.024 0.000 0.632 28 G HN 0.609 nan 8.290 nan 0.000 0.533 29 T N 0.932 115.494 114.554 0.013 0.000 2.889 29 T HA 0.517 4.879 4.350 0.021 0.000 0.291 29 T C 0.534 175.118 174.700 -0.194 0.000 0.995 29 T CA -0.192 61.825 62.100 -0.138 0.000 1.092 29 T CB 2.272 70.994 68.868 -0.243 0.000 0.954 29 T HN 0.414 nan 8.240 nan 0.000 0.506 30 V N 3.906 123.636 119.914 -0.306 0.000 2.461 30 V HA 0.285 4.417 4.120 0.021 0.000 0.275 30 V C -0.817 174.921 176.094 -0.594 0.000 1.047 30 V CA -0.473 61.657 62.300 -0.283 0.000 0.955 30 V CB -0.135 31.562 31.823 -0.210 0.000 0.988 30 V HN 0.728 nan 8.190 nan 0.000 0.471 31 Y N 3.342 123.484 120.300 -0.263 0.000 2.377 31 Y HA 0.492 5.054 4.550 0.020 0.000 0.339 31 Y C 0.567 176.267 175.900 -0.332 0.000 1.011 31 Y CA -0.825 57.093 58.100 -0.304 0.000 1.093 31 Y CB 1.243 39.621 38.460 -0.136 0.000 1.201 31 Y HN 0.571 nan 8.280 nan 0.000 0.455 32 H N 2.843 121.978 119.070 0.109 0.000 2.723 32 H HA 0.294 4.862 4.556 0.020 0.000 0.294 32 H C -0.632 174.737 175.328 0.068 0.000 1.079 32 H CA -0.423 55.662 56.048 0.062 0.000 1.411 32 H CB 0.746 30.525 29.762 0.029 0.000 1.439 32 H HN 0.336 nan 8.280 nan 0.000 0.474 33 V N 3.400 123.397 119.914 0.139 0.000 2.407 33 V HA 0.618 4.750 4.120 0.021 0.000 0.278 33 V C 0.850 176.974 176.094 0.051 0.000 1.037 33 V CA -0.248 62.097 62.300 0.074 0.000 0.900 33 V CB 1.370 33.220 31.823 0.045 0.000 0.983 33 V HN 1.007 nan 8.190 nan 0.000 0.459 34 G N 3.626 112.439 108.800 0.021 0.000 2.559 34 G HA2 0.502 4.475 3.960 0.021 0.000 0.291 34 G HA3 0.502 4.475 3.960 0.021 0.000 0.291 34 G C -1.778 173.087 174.900 -0.058 0.000 1.424 34 G CA -0.616 44.471 45.100 -0.022 0.000 0.786 34 G HN 0.570 nan 8.290 nan 0.000 0.485 35 Q N -0.693 119.022 119.800 -0.141 0.000 2.290 35 Q HA 0.625 4.978 4.340 0.021 0.000 0.259 35 Q C -0.820 175.008 176.000 -0.287 0.000 0.941 35 Q CA -0.493 55.193 55.803 -0.196 0.000 0.912 35 Q CB 1.144 29.715 28.738 -0.278 0.000 1.244 35 Q HN 0.649 nan 8.270 nan 0.000 0.441 36 c N 2.041 120.603 118.600 -0.065 0.000 3.285 36 c HA 1.043 5.626 4.570 0.021 0.000 0.320 36 c C -0.831 173.388 174.090 0.216 0.000 1.411 36 c CA -0.518 55.862 56.329 0.084 0.000 1.429 36 c CB 1.633 44.171 42.510 0.045 0.000 1.812 36 c HN 0.989 nan 8.230 nan 0.000 0.454 37 A N -0.160 122.781 122.820 0.203 0.000 2.610 37 A HA 0.737 5.069 4.320 0.021 0.000 0.291 37 A C -1.679 175.898 177.584 -0.011 0.000 1.086 37 A CA -0.305 51.798 52.037 0.110 0.000 0.677 37 A CB 0.551 19.623 19.000 0.119 0.000 1.278 37 A HN 0.804 nan 8.150 nan 0.000 0.414 38 V N 2.391 122.277 119.914 -0.047 0.000 2.408 38 V HA 0.273 4.405 4.120 0.021 0.000 0.267 38 V C 1.480 177.451 176.094 -0.205 0.000 1.047 38 V CA 0.533 62.770 62.300 -0.107 0.000 0.937 38 V CB 0.807 32.593 31.823 -0.062 0.000 0.999 38 V HN 1.215 nan 8.190 nan 0.000 0.472 39 V N 1.778 121.469 119.914 -0.371 0.000 2.599 39 V HA 0.322 4.454 4.120 0.021 0.000 0.245 39 V C 0.571 176.411 176.094 -0.424 0.000 1.046 39 V CA 0.804 62.690 62.300 -0.691 0.000 1.065 39 V CB -0.190 30.701 31.823 -1.554 0.000 0.703 39 V HN 0.825 nan 8.190 nan 0.000 0.464 40 E N 0.253 120.282 120.200 -0.284 0.000 2.343 40 E HA 0.402 4.765 4.350 0.021 0.000 0.278 40 E C -3.063 173.487 176.600 -0.082 0.000 0.910 40 E CA -2.373 53.959 56.400 -0.114 0.000 0.757 40 E CB 2.049 31.722 29.700 -0.044 0.000 1.218 40 E HN 0.079 nan 8.360 nan 0.000 0.435 41 P HA -0.100 nan 4.420 nan 0.000 0.257 41 P C 0.764 178.047 177.300 -0.028 0.000 1.162 41 P CA 1.648 64.731 63.100 -0.027 0.000 0.762 41 P CB 0.144 31.837 31.700 -0.010 0.000 0.753 42 G N 1.604 110.386 108.800 -0.030 0.000 2.179 42 G HA2 -0.219 3.754 3.960 0.021 0.000 0.260 42 G HA3 -0.219 3.754 3.960 0.021 0.000 0.260 42 G C -0.011 174.867 174.900 -0.037 0.000 0.977 42 G CA 0.012 45.097 45.100 -0.025 0.000 0.641 42 G HN 0.544 nan 8.290 nan 0.000 0.533 43 V N 2.388 122.263 119.914 -0.065 0.000 2.407 43 V HA 0.574 4.707 4.120 0.021 0.000 0.291 43 V C 0.015 176.027 176.094 -0.137 0.000 1.018 43 V CA -1.130 61.114 62.300 -0.093 0.000 0.842 43 V CB 1.689 33.442 31.823 -0.117 0.000 0.996 43 V HN 0.212 nan 8.190 nan 0.000 0.426 44 I N 3.994 124.508 120.570 -0.094 0.000 2.353 44 I HA 0.645 4.827 4.170 0.021 0.000 0.293 44 I C 0.806 176.872 176.117 -0.084 0.000 0.992 44 I CA 0.077 61.329 61.300 -0.080 0.000 1.268 44 I CB 1.476 39.459 38.000 -0.028 0.000 1.387 44 I HN 0.703 nan 8.210 nan 0.000 0.478 45 G N 5.054 113.805 108.800 -0.083 0.000 2.482 45 G HA2 0.622 4.595 3.960 0.021 0.000 0.317 45 G HA3 0.622 4.595 3.960 0.021 0.000 0.317 45 G C -1.220 173.772 174.900 0.154 0.000 1.241 45 G CA -0.203 44.891 45.100 -0.011 0.000 0.967 45 G HN 0.678 nan 8.290 nan 0.000 0.482 46 c N 0.091 118.795 118.600 0.173 0.000 3.044 46 c HA 0.585 5.168 4.570 0.021 0.000 0.315 46 c C -0.551 173.595 174.090 0.093 0.000 1.320 46 c CA -0.850 55.539 56.329 0.100 0.000 1.582 46 c CB 2.260 44.769 42.510 -0.002 0.000 2.039 46 c HN 0.728 nan 8.230 nan 0.000 0.466 47 D N 0.634 120.898 120.400 -0.228 0.000 2.365 47 D HA 0.408 5.061 4.640 0.021 0.000 0.237 47 D C 0.680 176.951 176.300 -0.048 0.000 1.190 47 D CA 0.009 53.924 54.000 -0.143 0.000 0.867 47 D CB 1.351 41.894 40.800 -0.430 0.000 1.050 47 D HN 0.660 nan 8.370 nan 0.000 0.491 48 A N 2.878 125.712 122.820 0.023 0.000 2.119 48 A HA -0.085 4.248 4.320 0.021 0.000 0.216 48 A C 1.977 179.568 177.584 0.011 0.000 1.152 48 A CA 1.417 53.462 52.037 0.013 0.000 0.708 48 A CB -0.429 18.586 19.000 0.025 0.000 0.805 48 A HN 0.632 nan 8.150 nan 0.000 0.460 49 T N -2.886 111.676 114.554 0.014 0.000 3.023 49 T HA -0.084 4.278 4.350 0.021 0.000 0.266 49 T C 1.500 176.213 174.700 0.022 0.000 1.093 49 T CA 1.886 63.994 62.100 0.013 0.000 1.129 49 T CB -0.630 68.239 68.868 0.001 0.000 0.899 49 T HN 0.515 nan 8.240 nan 0.000 0.491 50 T N -0.271 114.295 114.554 0.020 0.000 3.044 50 T HA 0.302 4.664 4.350 0.021 0.000 0.260 50 T C 0.918 175.628 174.700 0.016 0.000 1.019 50 T CA 0.012 62.135 62.100 0.037 0.000 0.921 50 T CB -0.162 68.753 68.868 0.079 0.000 1.053 50 T HN 0.534 nan 8.240 nan 0.000 0.533 51 S N 1.039 116.741 115.700 0.004 0.000 2.593 51 S HA 0.556 5.038 4.470 0.021 0.000 0.269 51 S C -0.056 174.565 174.600 0.035 0.000 1.334 51 S CA -0.415 57.794 58.200 0.014 0.000 1.015 51 S CB 1.274 64.477 63.200 0.006 0.000 0.912 51 S HN 0.363 nan 8.310 nan 0.000 0.541 52 T N 0.155 114.741 114.554 0.054 0.000 2.843 52 T HA 0.465 4.828 4.350 0.021 0.000 0.302 52 T C -2.217 172.540 174.700 0.095 0.000 1.232 52 T CA -0.718 61.419 62.100 0.062 0.000 1.009 52 T CB 1.548 70.441 68.868 0.042 0.000 1.254 52 T HN 0.687 nan 8.240 nan 0.000 0.504 53 D N 1.304 121.760 120.400 0.093 0.000 2.278 53 D HA 0.647 5.299 4.640 0.021 0.000 0.245 53 D C -0.837 175.495 176.300 0.053 0.000 1.052 53 D CA -0.044 54.012 54.000 0.094 0.000 0.834 53 D CB 1.902 42.769 40.800 0.111 0.000 1.194 53 D HN 0.317 nan 8.370 nan 0.000 0.481 54 V N 1.593 121.535 119.914 0.047 0.000 2.709 54 V HA 0.409 4.542 4.120 0.021 0.000 0.308 54 V C 0.115 176.251 176.094 0.070 0.000 1.062 54 V CA -0.788 61.541 62.300 0.048 0.000 0.901 54 V CB 2.266 34.114 31.823 0.041 0.000 1.003 54 V HN 0.473 nan 8.190 nan 0.000 0.425 55 T N 3.890 118.476 114.554 0.054 0.000 2.806 55 T HA 0.586 4.948 4.350 0.021 0.000 0.290 55 T C 0.429 175.182 174.700 0.089 0.000 0.966 55 T CA 0.001 62.143 62.100 0.069 0.000 1.060 55 T CB 1.354 70.239 68.868 0.028 0.000 0.927 55 T HN 1.010 nan 8.240 nan 0.000 0.485 56 A N 3.544 126.459 122.820 0.157 0.000 2.445 56 A HA 0.427 4.759 4.320 0.021 0.000 0.242 56 A C 0.610 178.224 177.584 0.050 0.000 1.075 56 A CA -0.709 51.380 52.037 0.088 0.000 0.777 56 A CB 0.029 19.106 19.000 0.128 0.000 1.013 56 A HN 0.904 nan 8.150 nan 0.000 0.493 57 D N 0.851 121.262 120.400 0.018 0.000 2.478 57 D HA 0.433 5.085 4.640 0.021 0.000 0.269 57 D C 1.073 177.379 176.300 0.010 0.000 1.232 57 D CA 0.090 54.096 54.000 0.011 0.000 1.059 57 D CB 0.459 41.260 40.800 0.001 0.000 1.104 57 D HN 0.429 nan 8.370 nan 0.000 0.566 58 A N -0.531 122.293 122.820 0.006 0.000 2.070 58 A HA 0.100 4.433 4.320 0.021 0.000 0.220 58 A C 1.974 179.558 177.584 0.001 0.000 1.159 58 A CA 1.844 53.884 52.037 0.005 0.000 0.656 58 A CB -1.084 17.918 19.000 0.003 0.000 0.800 58 A HN 0.678 nan 8.150 nan 0.000 0.453 59 A N -1.723 121.094 122.820 -0.005 0.000 2.275 59 A HA 0.440 4.773 4.320 0.021 0.000 0.212 59 A C 1.632 179.206 177.584 -0.017 0.000 1.201 59 A CA 0.991 53.021 52.037 -0.011 0.000 0.843 59 A CB -0.887 18.105 19.000 -0.014 0.000 0.873 59 A HN 1.828 nan 8.150 nan 0.000 0.492 60 G N -0.267 108.525 108.800 -0.014 0.000 2.176 60 G HA2 -0.249 3.723 3.960 0.021 0.000 0.252 60 G HA3 -0.249 3.723 3.960 0.021 0.000 0.252 60 G C 0.034 174.895 174.900 -0.065 0.000 1.024 60 G CA 0.726 45.809 45.100 -0.027 0.000 0.755 60 G HN 0.584 nan 8.290 nan 0.000 0.507 61 K N -0.914 119.451 120.400 -0.058 0.000 2.281 61 K HA 0.844 5.177 4.320 0.021 0.000 0.242 61 K C -0.248 176.306 176.600 -0.077 0.000 0.971 61 K CA -0.938 55.303 56.287 -0.077 0.000 0.834 61 K CB 2.091 34.561 32.500 -0.050 0.000 1.181 61 K HN 0.151 nan 8.250 nan 0.000 0.435 62 I N 0.889 121.401 120.570 -0.096 0.000 2.656 62 I HA 0.226 4.409 4.170 0.021 0.000 0.292 62 I C -1.052 175.028 176.117 -0.062 0.000 1.144 62 I CA -0.555 60.700 61.300 -0.075 0.000 1.038 62 I CB 2.677 40.616 38.000 -0.101 0.000 1.244 62 I HN 0.492 nan 8.210 nan 0.000 0.420 63 T N 4.861 119.391 114.554 -0.039 0.000 2.890 63 T HA 0.761 5.123 4.350 0.021 0.000 0.295 63 T C -0.711 173.975 174.700 -0.023 0.000 0.993 63 T CA -0.554 61.525 62.100 -0.034 0.000 0.979 63 T CB 1.596 70.448 68.868 -0.028 0.000 0.967 63 T HN 0.662 nan 8.240 nan 0.000 0.441 64 A N 3.266 126.072 122.820 -0.023 0.000 2.498 64 A HA 0.748 5.081 4.320 0.021 0.000 0.298 64 A C -0.858 176.717 177.584 -0.015 0.000 1.075 64 A CA -0.913 51.116 52.037 -0.014 0.000 0.714 64 A CB 1.471 20.467 19.000 -0.007 0.000 1.299 64 A HN 0.685 nan 8.150 nan 0.000 0.407 65 Q N 0.016 119.810 119.800 -0.010 0.000 2.235 65 Q HA 0.564 4.916 4.340 0.021 0.000 0.250 65 Q C -1.451 174.544 176.000 -0.009 0.000 0.909 65 Q CA -0.512 55.284 55.803 -0.012 0.000 0.910 65 Q CB 2.061 30.794 28.738 -0.008 0.000 1.223 65 Q HN 0.567 nan 8.270 nan 0.000 0.432 66 L N 2.076 123.290 121.223 -0.015 0.000 2.438 66 L HA 0.392 4.744 4.340 0.021 0.000 0.270 66 L C -1.278 175.576 176.870 -0.026 0.000 0.972 66 L CA -0.365 54.466 54.840 -0.014 0.000 0.831 66 L CB 1.832 43.880 42.059 -0.019 0.000 1.273 66 L HN 0.410 nan 8.230 nan 0.000 0.405 67 K N 4.239 124.627 120.400 -0.019 0.000 2.258 67 K HA 0.638 4.970 4.320 0.021 0.000 0.284 67 K C -0.762 175.765 176.600 -0.121 0.000 1.051 67 K CA -0.595 55.651 56.287 -0.068 0.000 0.923 67 K CB 0.960 33.446 32.500 -0.023 0.000 1.046 67 K HN 0.591 nan 8.250 nan 0.000 0.474 68 V N 1.167 120.979 119.914 -0.171 0.000 2.881 68 V HA 0.582 4.715 4.120 0.021 0.000 0.316 68 V C -1.051 174.897 176.094 -0.244 0.000 1.070 68 V CA -0.735 61.524 62.300 -0.067 0.000 0.976 68 V CB 1.464 33.362 31.823 0.125 0.000 1.038 68 V HN 0.845 nan 8.190 nan 0.000 0.446 69 H N 0.977 120.158 119.070 0.185 0.000 2.768 69 H HA 0.526 5.093 4.556 0.017 0.000 0.371 69 H C 0.900 176.073 175.328 -0.259 0.000 1.151 69 H CA 0.034 56.111 56.048 0.048 0.000 1.165 69 H CB 2.250 32.049 29.762 0.061 0.000 1.722 69 H HN 0.824 nan 8.280 nan 0.000 0.543 70 S N 0.746 116.178 115.700 -0.446 0.000 2.453 70 S HA -0.032 4.450 4.470 0.021 0.000 0.231 70 S C 0.620 174.990 174.600 -0.383 0.000 1.005 70 S CA 0.508 58.113 58.200 -0.991 0.000 0.949 70 S CB -0.026 62.725 63.200 -0.748 0.000 0.774 70 S HN 0.563 nan 8.310 nan 0.000 0.510 71 S N 0.562 116.203 115.700 -0.098 0.000 2.549 71 S HA 0.802 5.284 4.470 0.021 0.000 0.280 71 S C -0.853 173.827 174.600 0.133 0.000 1.109 71 S CA -1.091 57.086 58.200 -0.039 0.000 0.905 71 S CB 1.576 64.734 63.200 -0.071 0.000 1.081 71 S HN 0.688 nan 8.310 nan 0.000 0.477 72 F N -1.048 118.897 119.950 -0.009 0.000 2.686 72 F HA 0.687 5.237 4.527 0.038 0.000 0.311 72 F C -1.280 174.539 175.800 0.031 0.000 1.128 72 F CA -1.147 56.853 58.000 -0.001 0.000 0.946 72 F CB 1.054 40.075 39.000 0.034 0.000 1.336 72 F HN 0.394 nan 8.300 nan 0.000 0.457 73 Q N 2.098 122.039 119.800 0.236 0.000 2.322 73 Q HA 0.618 4.971 4.340 0.021 0.000 0.256 73 Q C -0.309 175.894 176.000 0.338 0.000 0.960 73 Q CA -0.367 55.531 55.803 0.159 0.000 0.934 73 Q CB 1.511 30.314 28.738 0.109 0.000 1.200 73 Q HN 0.918 nan 8.270 nan 0.000 0.435 74 A N 2.506 125.486 122.820 0.266 0.000 2.310 74 A HA 0.635 4.967 4.320 0.021 0.000 0.299 74 A C 0.015 177.771 177.584 0.287 0.000 1.147 74 A CA -0.593 51.668 52.037 0.373 0.000 0.818 74 A CB 0.706 19.849 19.000 0.238 0.000 1.096 74 A HN 0.538 nan 8.150 nan 0.000 0.495 75 V N 0.917 120.963 119.914 0.221 0.000 2.715 75 V HA 0.870 5.002 4.120 0.021 0.000 0.310 75 V C -0.066 176.094 176.094 0.110 0.000 1.054 75 V CA -0.533 61.860 62.300 0.156 0.000 0.928 75 V CB 0.935 32.820 31.823 0.103 0.000 1.007 75 V HN 1.389 nan 8.190 nan 0.000 0.437 76 V N 0.816 120.791 119.914 0.100 0.000 2.864 76 V HA 1.104 5.237 4.120 0.021 0.000 0.314 76 V C 0.539 176.654 176.094 0.036 0.000 1.073 76 V CA 0.032 62.360 62.300 0.047 0.000 0.956 76 V CB 0.676 32.522 31.823 0.039 0.000 1.023 76 V HN 2.640 nan 8.190 nan 0.000 0.435 77 G N 1.840 110.647 108.800 0.012 0.000 2.760 77 G HA2 0.254 4.227 3.960 0.021 0.000 0.246 77 G HA3 0.254 4.227 3.960 0.021 0.000 0.246 77 G C 0.611 175.507 174.900 -0.007 0.000 1.359 77 G CA 0.004 45.109 45.100 0.007 0.000 0.861 77 G HN 2.172 nan 8.290 nan 0.000 0.541 78 A N -0.830 121.984 122.820 -0.011 0.000 2.123 78 A HA 0.296 4.629 4.320 0.021 0.000 0.214 78 A C 1.834 179.403 177.584 -0.024 0.000 1.152 78 A CA 1.977 53.997 52.037 -0.027 0.000 0.728 78 A CB -0.215 18.773 19.000 -0.022 0.000 0.814 78 A HN 1.152 nan 8.150 nan 0.000 0.464 79 D N -1.302 119.094 120.400 -0.007 0.000 2.339 79 D HA 0.239 4.892 4.640 0.021 0.000 0.217 79 D C 1.048 177.350 176.300 0.003 0.000 1.050 79 D CA 0.571 54.569 54.000 -0.003 0.000 0.856 79 D CB -0.769 40.034 40.800 0.006 0.000 0.922 79 D HN 0.642 nan 8.370 nan 0.000 0.518 80 G N 0.584 109.388 108.800 0.006 0.000 2.351 80 G HA2 -0.242 3.731 3.960 0.021 0.000 0.297 80 G HA3 -0.242 3.731 3.960 0.021 0.000 0.297 80 G C -0.009 174.914 174.900 0.039 0.000 1.054 80 G CA 0.248 45.360 45.100 0.020 0.000 1.123 80 G HN 0.343 nan 8.290 nan 0.000 0.512 81 T N 2.019 116.604 114.554 0.052 0.000 2.832 81 T HA 0.461 4.823 4.350 0.021 0.000 0.296 81 T C -1.848 172.912 174.700 0.100 0.000 0.968 81 T CA -0.596 61.543 62.100 0.064 0.000 1.107 81 T CB 1.478 70.387 68.868 0.069 0.000 0.916 81 T HN 0.210 nan 8.240 nan 0.000 0.517 82 P HA 0.097 nan 4.420 nan 0.000 0.267 82 P C -0.553 176.833 177.300 0.144 0.000 1.205 82 P CA -0.224 62.940 63.100 0.107 0.000 0.765 82 P CB 0.686 32.415 31.700 0.049 0.000 0.828 83 W N 4.251 125.553 121.300 0.004 0.000 2.850 83 W HA 0.391 5.044 4.660 -0.011 0.000 0.260 83 W C 0.487 176.991 176.519 -0.025 0.000 1.129 83 W CA 1.675 59.015 57.345 -0.008 0.000 1.587 83 W CB 0.418 29.877 29.460 -0.003 0.000 1.041 83 W HN 0.598 nan 8.180 nan 0.000 0.614 84 G N -0.550 108.286 108.800 0.061 0.000 2.362 84 G HA2 0.162 4.134 3.960 0.021 0.000 0.288 84 G HA3 0.162 4.134 3.960 0.021 0.000 0.288 84 G C -1.125 173.813 174.900 0.062 0.000 1.305 84 G CA -0.554 44.432 45.100 -0.189 0.000 0.910 84 G HN -0.101 nan 8.290 nan 0.000 0.518 85 T N 0.072 114.599 114.554 -0.046 0.000 2.897 85 T HA 0.532 4.894 4.350 0.021 0.000 0.294 85 T C 0.077 174.764 174.700 -0.022 0.000 1.004 85 T CA -0.133 61.939 62.100 -0.047 0.000 1.106 85 T CB 1.532 70.355 68.868 -0.074 0.000 0.949 85 T HN 0.811 nan 8.240 nan 0.000 0.520 86 V N 4.086 123.837 119.914 -0.271 0.000 2.448 86 V HA 0.431 4.563 4.120 0.021 0.000 0.295 86 V C -0.071 175.824 176.094 -0.330 0.000 1.025 86 V CA -1.009 61.064 62.300 -0.379 0.000 0.859 86 V CB 1.736 33.023 31.823 -0.894 0.000 0.988 86 V HN 0.795 nan 8.190 nan 0.000 0.431 87 N N 3.177 121.781 118.700 -0.159 0.000 2.476 87 N HA 0.202 4.955 4.740 0.021 0.000 0.257 87 N C 0.456 175.928 175.510 -0.064 0.000 0.970 87 N CA -0.426 52.558 53.050 -0.109 0.000 0.938 87 N CB 1.530 39.978 38.487 -0.065 0.000 1.144 87 N HN 0.674 nan 8.380 nan 0.000 0.500 88 c N 2.896 121.460 118.600 -0.059 0.000 2.539 88 c HA 0.139 4.722 4.570 0.021 0.000 0.271 88 c C 1.780 175.932 174.090 0.103 0.000 1.412 88 c CA 0.095 56.461 56.329 0.062 0.000 1.729 88 c CB -0.916 41.695 42.510 0.168 0.000 1.739 88 c HN 0.670 nan 8.230 nan 0.000 0.570 89 K N -0.012 120.406 120.400 0.029 0.000 2.367 89 K HA 0.135 4.467 4.320 0.021 0.000 0.194 89 K C 1.401 178.032 176.600 0.051 0.000 1.027 89 K CA 0.407 56.734 56.287 0.068 0.000 1.075 89 K CB 0.392 32.914 32.500 0.036 0.000 0.845 89 K HN 0.342 nan 8.250 nan 0.000 0.529 90 V N -0.098 119.835 119.914 0.033 0.000 3.013 90 V HA 0.071 4.203 4.120 0.021 0.000 0.238 90 V C 0.556 176.669 176.094 0.032 0.000 1.161 90 V CA 0.133 62.449 62.300 0.026 0.000 1.170 90 V CB 1.286 33.116 31.823 0.011 0.000 0.917 90 V HN 0.039 nan 8.190 nan 0.000 0.478 91 V N -0.484 119.451 119.914 0.034 0.000 2.994 91 V HA 0.600 4.732 4.120 0.021 0.000 0.318 91 V C -0.121 176.012 176.094 0.066 0.000 1.085 91 V CA -0.338 61.983 62.300 0.035 0.000 0.998 91 V CB 2.297 34.128 31.823 0.013 0.000 1.063 91 V HN 0.311 nan 8.190 nan 0.000 0.447 92 S N 3.110 118.846 115.700 0.060 0.000 2.499 92 S HA 0.459 4.942 4.470 0.021 0.000 0.275 92 S C -0.313 174.351 174.600 0.107 0.000 1.257 92 S CA -0.346 57.902 58.200 0.080 0.000 1.050 92 S CB 0.182 63.414 63.200 0.053 0.000 0.937 92 S HN 0.904 nan 8.310 nan 0.000 0.490 93 c N 2.710 121.406 118.600 0.160 0.000 2.595 93 c HA 0.915 5.497 4.570 0.021 0.000 0.338 93 c C 0.606 174.779 174.090 0.138 0.000 1.219 93 c CA -0.753 55.697 56.329 0.201 0.000 1.811 93 c CB 1.474 44.195 42.510 0.352 0.000 2.313 93 c HN 0.964 nan 8.230 nan 0.000 0.499 94 S N 0.474 116.239 115.700 0.109 0.000 2.661 94 S HA 0.912 5.394 4.470 0.021 0.000 0.285 94 S C -1.038 173.580 174.600 0.029 0.000 1.138 94 S CA -0.549 57.683 58.200 0.052 0.000 0.855 94 S CB 1.662 64.882 63.200 0.034 0.000 1.136 94 S HN 1.359 nan 8.310 nan 0.000 0.484 95 A N -0.103 122.719 122.820 0.002 0.000 2.355 95 A HA 1.013 5.346 4.320 0.021 0.000 0.317 95 A C 0.256 177.833 177.584 -0.011 0.000 1.094 95 A CA -0.264 51.765 52.037 -0.014 0.000 0.764 95 A CB 1.079 20.062 19.000 -0.028 0.000 1.230 95 A HN 1.969 nan 8.150 nan 0.000 0.448 96 G N -0.173 108.624 108.800 -0.006 0.000 2.427 96 G HA2 0.661 4.634 3.960 0.021 0.000 0.306 96 G HA3 0.661 4.634 3.960 0.021 0.000 0.306 96 G C -1.773 173.136 174.900 0.015 0.000 1.280 96 G CA 0.132 45.230 45.100 -0.002 0.000 0.837 96 G HN 2.016 nan 8.290 nan 0.000 0.482 97 L N -2.452 118.786 121.223 0.026 0.000 2.466 97 L HA 1.036 5.388 4.340 0.021 0.000 0.258 97 L C -0.181 176.768 176.870 0.132 0.000 0.973 97 L CA -0.589 54.294 54.840 0.072 0.000 0.826 97 L CB 1.694 43.769 42.059 0.027 0.000 1.372 97 L HN 1.664 nan 8.230 nan 0.000 0.409 98 G N 0.036 108.962 108.800 0.209 0.000 2.718 98 G HA2 0.639 4.612 3.960 0.021 0.000 0.295 98 G HA3 0.639 4.612 3.960 0.021 0.000 0.295 98 G C -1.213 173.777 174.900 0.151 0.000 1.421 98 G CA -0.065 45.170 45.100 0.226 0.000 0.902 98 G HN 1.095 nan 8.290 nan 0.000 0.501 99 S N -0.382 115.329 115.700 0.018 0.000 2.713 99 S HA 0.378 4.861 4.470 0.021 0.000 0.277 99 S C 0.395 174.971 174.600 -0.040 0.000 1.168 99 S CA -0.331 57.703 58.200 -0.277 0.000 0.994 99 S CB 1.590 64.481 63.200 -0.515 0.000 1.054 99 S HN 0.381 nan 8.310 nan 0.000 0.555 100 D N 0.630 121.001 120.400 -0.048 0.000 2.350 100 D HA 0.027 4.680 4.640 0.021 0.000 0.216 100 D C 1.098 177.405 176.300 0.012 0.000 0.968 100 D CA 0.894 54.922 54.000 0.047 0.000 0.894 100 D CB -0.234 40.593 40.800 0.046 0.000 0.909 100 D HN 0.495 nan 8.370 nan 0.000 0.520 101 S N -1.044 114.646 115.700 -0.017 0.000 2.556 101 S HA 0.311 4.793 4.470 0.021 0.000 0.216 101 S C 1.572 176.180 174.600 0.014 0.000 0.970 101 S CA 0.334 58.532 58.200 -0.003 0.000 0.912 101 S CB 1.131 64.322 63.200 -0.015 0.000 0.790 101 S HN 0.380 nan 8.310 nan 0.000 0.504 102 G N 2.144 110.961 108.800 0.029 0.000 2.157 102 G HA2 -0.268 3.705 3.960 0.021 0.000 0.248 102 G HA3 -0.268 3.705 3.960 0.021 0.000 0.248 102 G C -0.145 174.790 174.900 0.057 0.000 0.979 102 G CA 0.079 45.205 45.100 0.044 0.000 0.650 102 G HN 0.543 nan 8.290 nan 0.000 0.529 103 E N 0.500 120.740 120.200 0.067 0.000 2.324 103 E HA 0.517 4.880 4.350 0.021 0.000 0.271 103 E C 0.779 177.487 176.600 0.180 0.000 1.028 103 E CA 0.743 57.207 56.400 0.108 0.000 0.890 103 E CB 0.353 30.129 29.700 0.126 0.000 1.004 103 E HN 1.135 nan 8.360 nan 0.000 0.431 104 G N 2.051 110.925 108.800 0.123 0.000 2.344 104 G HA2 0.484 4.457 3.960 0.021 0.000 0.282 104 G HA3 0.484 4.457 3.960 0.021 0.000 0.282 104 G C -1.663 173.254 174.900 0.028 0.000 1.281 104 G CA -0.227 44.927 45.100 0.091 0.000 0.877 104 G HN 0.806 nan 8.290 nan 0.000 0.494 105 A N -1.699 121.126 122.820 0.008 0.000 2.601 105 A HA 1.124 5.456 4.320 0.021 0.000 0.291 105 A C -0.525 177.057 177.584 -0.003 0.000 1.075 105 A CA 0.443 52.478 52.037 -0.004 0.000 0.671 105 A CB 1.009 19.993 19.000 -0.026 0.000 1.277 105 A HN 2.640 nan 8.150 nan 0.000 0.417 106 A N -0.086 122.731 122.820 -0.004 0.000 2.587 106 A HA 0.812 5.145 4.320 0.021 0.000 0.293 106 A C -1.057 176.522 177.584 -0.008 0.000 1.087 106 A CA -0.273 51.762 52.037 -0.003 0.000 0.692 106 A CB 1.625 20.631 19.000 0.009 0.000 1.291 106 A HN 1.186 nan 8.150 nan 0.000 0.407 107 Q N 1.032 120.825 119.800 -0.012 0.000 2.321 107 Q HA 0.650 5.002 4.340 0.021 0.000 0.270 107 Q C -0.371 175.622 176.000 -0.013 0.000 1.032 107 Q CA -0.676 55.117 55.803 -0.016 0.000 0.784 107 Q CB 1.869 30.590 28.738 -0.028 0.000 1.264 107 Q HN 1.397 nan 8.270 nan 0.000 0.448 108 A N 4.629 127.445 122.820 -0.007 0.000 2.462 108 A HA 0.454 4.786 4.320 0.021 0.000 0.243 108 A C -0.018 177.552 177.584 -0.024 0.000 1.076 108 A CA -0.155 51.884 52.037 0.002 0.000 0.773 108 A CB -0.168 18.836 19.000 0.007 0.000 1.010 108 A HN 0.756 nan 8.150 nan 0.000 0.493 109 I N -0.663 119.894 120.570 -0.023 0.000 3.002 109 I HA 0.914 5.096 4.170 0.021 0.000 0.310 109 I C -0.125 175.928 176.117 -0.108 0.000 1.087 109 I CA -0.625 60.609 61.300 -0.111 0.000 1.017 109 I CB 2.618 40.511 38.000 -0.178 0.000 1.226 109 I HN 0.632 nan 8.210 nan 0.000 0.443 110 T N -0.221 114.201 114.554 -0.219 0.000 2.903 110 T HA 0.680 5.042 4.350 0.021 0.000 0.299 110 T C -1.056 173.444 174.700 -0.333 0.000 1.093 110 T CA -0.516 61.510 62.100 -0.125 0.000 1.002 110 T CB 1.597 70.448 68.868 -0.028 0.000 1.127 110 T HN 0.437 nan 8.240 nan 0.000 0.488 111 F N 1.112 121.077 119.950 0.025 0.000 2.492 111 F HA 0.747 5.284 4.527 0.018 0.000 0.327 111 F C 1.031 176.842 175.800 0.019 0.000 1.079 111 F CA -0.799 57.215 58.000 0.023 0.000 0.967 111 F CB 1.583 40.604 39.000 0.036 0.000 1.169 111 F HN 1.019 nan 8.300 nan 0.000 0.472 112 A N 0.000 122.930 122.820 0.184 0.000 2.254 112 A HA 0.000 4.332 4.320 0.021 0.000 0.244 112 A CA 0.000 52.103 52.037 0.110 0.000 0.836 112 A CB 0.000 19.046 19.000 0.077 0.000 0.831 112 A HN 0.000 nan 8.150 nan 0.000 0.486