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 1oco_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N -2.065 113.635 115.700 -0.000 0.000 3.000 2 S HA 0.506 4.976 4.470 0.000 0.000 0.826 2 S C 0.153 174.753 174.600 -0.000 0.000 0.910 2 S CA 0.851 59.051 58.200 -0.000 0.000 1.391 2 S CB -1.221 61.979 63.200 0.000 0.000 0.990 2 S HN 3.332 nan 8.310 nan 0.000 0.237 3 G N 1.072 109.872 108.800 -0.000 0.000 2.357 3 G HA2 0.547 4.507 3.960 0.000 0.000 0.643 3 G HA3 0.547 4.507 3.960 0.000 0.000 0.643 3 G C 0.021 174.920 174.900 -0.000 0.000 1.358 3 G CA 0.374 45.474 45.100 -0.000 0.000 0.986 3 G HN 1.952 nan 8.290 nan 0.000 0.620 4 G N -2.415 106.385 108.800 -0.000 0.000 3.247 4 G HA2 0.937 4.897 3.960 0.000 0.000 0.226 4 G HA3 0.937 4.897 3.960 0.000 0.000 0.226 4 G C 0.898 175.797 174.900 -0.001 0.000 1.220 4 G CA 0.940 46.040 45.100 -0.000 0.000 0.875 4 G HN 2.513 nan 8.290 nan 0.000 0.606 5 G N -2.237 106.563 108.800 -0.001 0.000 2.421 5 G HA2 0.137 4.097 3.960 0.000 0.000 0.188 5 G HA3 0.137 4.097 3.960 0.000 0.000 0.188 5 G C 0.423 175.322 174.900 -0.001 0.000 1.001 5 G CA 0.766 45.865 45.100 -0.001 0.000 0.693 5 G HN 2.011 nan 8.290 nan 0.000 0.479 6 V N 1.007 120.920 119.914 -0.001 0.000 2.509 6 V HA 0.815 4.935 4.120 0.000 0.000 0.284 6 V C -1.485 174.608 176.094 -0.002 0.000 1.047 6 V CA -1.783 60.516 62.300 -0.002 0.000 0.952 6 V CB 0.800 32.621 31.823 -0.002 0.000 0.988 6 V HN 0.135 nan 8.190 nan 0.000 0.469 7 P HA 0.334 nan 4.420 nan 0.000 0.270 7 P C -0.042 177.257 177.300 -0.002 0.000 1.223 7 P CA -0.007 63.092 63.100 -0.002 0.000 0.785 7 P CB 0.310 32.008 31.700 -0.004 0.000 0.923 8 T N -2.773 111.780 114.554 -0.002 0.000 2.936 8 T HA 0.269 4.619 4.350 0.000 0.000 0.282 8 T C 0.645 175.344 174.700 -0.003 0.000 1.003 8 T CA -0.622 61.477 62.100 -0.002 0.000 1.005 8 T CB 1.041 69.909 68.868 -0.000 0.000 1.097 8 T HN 0.153 nan 8.240 nan 0.000 0.532 9 D N -0.062 120.337 120.400 -0.003 0.000 2.117 9 D HA -0.086 4.554 4.640 0.000 0.000 0.198 9 D C 1.900 178.198 176.300 -0.003 0.000 0.982 9 D CA 0.789 54.786 54.000 -0.005 0.000 0.828 9 D CB -0.119 40.678 40.800 -0.005 0.000 0.967 9 D HN 0.657 nan 8.370 nan 0.000 0.464 10 E N 0.834 121.034 120.200 0.000 0.000 2.273 10 E HA -0.197 4.153 4.350 0.000 0.000 0.198 10 E C 1.441 178.043 176.600 0.002 0.000 1.002 10 E CA 0.950 57.352 56.400 0.003 0.000 0.828 10 E CB 0.160 29.863 29.700 0.005 0.000 0.747 10 E HN 0.656 nan 8.360 nan 0.000 0.491 11 E N -1.490 118.710 120.200 0.000 0.000 2.539 11 E HA 0.050 4.400 4.350 0.000 0.000 0.215 11 E C 1.670 178.269 176.600 -0.003 0.000 0.965 11 E CA -0.115 56.285 56.400 -0.000 0.000 1.019 11 E CB 0.193 29.893 29.700 0.000 0.000 1.059 11 E HN 0.018 nan 8.360 nan 0.000 0.496 12 Q N 0.615 120.412 119.800 -0.005 0.000 2.210 12 Q HA 0.339 4.679 4.340 0.000 0.000 0.252 12 Q C -0.011 175.982 176.000 -0.012 0.000 0.811 12 Q CA 0.168 55.966 55.803 -0.007 0.000 0.953 12 Q CB 1.071 29.805 28.738 -0.007 0.000 1.136 12 Q HN 0.249 nan 8.270 nan 0.000 0.491 13 A N 0.882 123.694 122.820 -0.013 0.000 2.488 13 A HA 0.345 4.665 4.320 0.000 0.000 0.249 13 A C 0.201 177.770 177.584 -0.024 0.000 1.083 13 A CA 0.523 52.548 52.037 -0.020 0.000 0.768 13 A CB 0.619 19.608 19.000 -0.020 0.000 1.017 13 A HN 0.284 nan 8.150 nan 0.000 0.496 14 T N 1.554 116.089 114.554 -0.032 0.000 2.708 14 T HA 0.663 5.013 4.350 0.000 0.000 0.256 14 T C 1.158 175.823 174.700 -0.058 0.000 0.946 14 T CA 0.993 63.071 62.100 -0.037 0.000 1.039 14 T CB 0.104 68.954 68.868 -0.030 0.000 1.557 14 T HN 2.367 nan 8.240 nan 0.000 0.576 15 G N 0.804 109.565 108.800 -0.064 0.000 2.530 15 G HA2 -0.264 3.696 3.960 0.000 0.000 0.405 15 G HA3 -0.264 3.696 3.960 0.000 0.000 0.405 15 G C 0.850 175.665 174.900 -0.143 0.000 1.363 15 G CA 0.587 45.632 45.100 -0.091 0.000 0.927 15 G HN 0.978 nan 8.290 nan 0.000 0.525 16 L N 0.805 121.916 121.223 -0.186 0.000 2.265 16 L HA 0.055 4.395 4.340 0.000 0.000 0.215 16 L C 2.523 179.239 176.870 -0.257 0.000 1.117 16 L CA 2.819 57.475 54.840 -0.306 0.000 0.782 16 L CB -0.771 41.070 42.059 -0.363 0.000 0.914 16 L HN 0.810 nan 8.230 nan 0.000 0.441 17 E N -0.490 119.615 120.200 -0.159 0.000 2.051 17 E HA -0.293 4.057 4.350 0.000 0.000 0.192 17 E C 2.379 178.927 176.600 -0.088 0.000 0.991 17 E CA 1.156 57.490 56.400 -0.111 0.000 0.799 17 E CB -0.097 29.558 29.700 -0.074 0.000 0.748 17 E HN 0.497 nan 8.360 nan 0.000 0.449 18 R N 0.518 120.969 120.500 -0.082 0.000 2.092 18 R HA -0.144 4.196 4.340 0.000 0.000 0.231 18 R C 2.162 178.436 176.300 -0.043 0.000 1.119 18 R CA 1.686 57.756 56.100 -0.049 0.000 0.970 18 R CB -0.010 30.265 30.300 -0.040 0.000 0.864 18 R HN 0.211 nan 8.270 nan 0.000 0.440 19 E N -0.270 119.863 120.200 -0.112 0.000 2.085 19 E HA -0.191 4.159 4.350 0.000 0.000 0.194 19 E C 1.908 178.541 176.600 0.056 0.000 0.994 19 E CA 1.644 57.979 56.400 -0.108 0.000 0.801 19 E CB -0.041 29.397 29.700 -0.436 0.000 0.743 19 E HN 0.315 nan 8.360 nan 0.000 0.453 20 V N -0.030 119.868 119.914 -0.026 0.000 2.871 20 V HA -0.155 3.965 4.120 0.000 0.000 0.256 20 V C 1.969 178.106 176.094 0.072 0.000 1.082 20 V CA 1.284 63.633 62.300 0.082 0.000 1.105 20 V CB -0.107 31.728 31.823 0.020 0.000 0.713 20 V HN 0.261 nan 8.190 nan 0.000 0.473 21 M N -0.089 119.529 119.600 0.031 0.000 2.066 21 M HA -0.093 4.387 4.480 0.000 0.000 0.259 21 M C 2.079 178.409 176.300 0.051 0.000 1.074 21 M CA 2.530 57.848 55.300 0.031 0.000 1.114 21 M CB -0.212 32.394 32.600 0.011 0.000 1.306 21 M HN 0.409 nan 8.290 nan 0.000 0.411 22 L N 0.305 121.565 121.223 0.061 0.000 1.994 22 L HA -0.171 4.169 4.340 0.000 0.000 0.208 22 L C 2.818 179.740 176.870 0.086 0.000 1.071 22 L CA 1.367 56.248 54.840 0.069 0.000 0.745 22 L CB -1.327 40.780 42.059 0.080 0.000 0.892 22 L HN 0.453 nan 8.230 nan 0.000 0.431 23 A N 0.252 123.153 122.820 0.135 0.000 1.927 23 A HA -0.296 4.024 4.320 0.000 0.000 0.220 23 A C 2.530 180.167 177.584 0.089 0.000 1.185 23 A CA 2.263 54.379 52.037 0.132 0.000 0.639 23 A CB -0.888 18.247 19.000 0.224 0.000 0.820 23 A HN 0.464 nan 8.150 nan 0.000 0.451 24 A N 0.561 123.434 122.820 0.089 0.000 1.902 24 A HA -0.176 4.144 4.320 0.000 0.000 0.217 24 A C 2.186 179.797 177.584 0.045 0.000 1.181 24 A CA 1.778 53.854 52.037 0.065 0.000 0.623 24 A CB -0.515 18.521 19.000 0.060 0.000 0.818 24 A HN 0.763 nan 8.150 nan 0.000 0.443 25 R N -0.368 120.156 120.500 0.041 0.000 2.189 25 R HA 0.046 4.386 4.340 0.000 0.000 0.218 25 R C 1.341 177.657 176.300 0.025 0.000 1.074 25 R CA 1.461 57.579 56.100 0.030 0.000 0.991 25 R CB -0.313 30.003 30.300 0.027 0.000 0.883 25 R HN 0.332 nan 8.270 nan 0.000 0.457 26 K N 0.212 120.629 120.400 0.029 0.000 2.487 26 K HA 0.138 4.458 4.320 0.000 0.000 0.192 26 K C 0.852 177.460 176.600 0.013 0.000 1.027 26 K CA 0.527 56.825 56.287 0.018 0.000 1.054 26 K CB 0.530 33.040 32.500 0.017 0.000 0.824 26 K HN 0.532 nan 8.250 nan 0.000 0.510 27 G N 0.913 109.725 108.800 0.019 0.000 2.284 27 G HA2 -0.334 3.626 3.960 0.000 0.000 0.247 27 G HA3 -0.334 3.626 3.960 0.000 0.000 0.247 27 G C -0.009 174.901 174.900 0.017 0.000 1.012 27 G CA 0.054 45.164 45.100 0.016 0.000 0.618 27 G HN 0.376 nan 8.290 nan 0.000 0.521 28 Q N 0.440 120.248 119.800 0.013 0.000 2.417 28 Q HA 0.543 4.883 4.340 0.000 0.000 0.241 28 Q C -0.335 175.685 176.000 0.034 0.000 1.008 28 Q CA 0.428 56.234 55.803 0.005 0.000 0.901 28 Q CB 0.948 29.670 28.738 -0.027 0.000 1.259 28 Q HN 0.235 nan 8.270 nan 0.000 0.489 29 D N 0.521 120.939 120.400 0.029 0.000 2.513 29 D HA 0.206 4.846 4.640 0.000 0.000 0.295 29 D C -1.955 174.384 176.300 0.065 0.000 1.202 29 D CA -1.861 52.180 54.000 0.069 0.000 0.849 29 D CB 0.783 41.622 40.800 0.064 0.000 1.116 29 D HN 0.262 nan 8.370 nan 0.000 0.502 30 P HA -0.094 nan 4.420 nan 0.000 0.226 30 P C 0.370 177.554 177.300 -0.192 0.000 1.153 30 P CA 0.570 63.656 63.100 -0.024 0.000 0.777 30 P CB 0.108 31.707 31.700 -0.168 0.000 0.794 31 Y N 0.138 120.536 120.300 0.163 0.000 2.571 31 Y HA 0.232 4.782 4.550 0.000 0.000 0.275 31 Y C 0.764 176.698 175.900 0.057 0.000 1.179 31 Y CA -0.515 57.642 58.100 0.096 0.000 1.242 31 Y CB -0.752 37.754 38.460 0.076 0.000 1.126 31 Y HN -0.072 nan 8.280 nan 0.000 0.524 32 N N 0.487 119.260 118.700 0.122 0.000 2.727 32 N HA -0.265 4.475 4.740 0.000 0.000 0.249 32 N C 0.816 176.376 175.510 0.083 0.000 1.048 32 N CA 0.907 54.007 53.050 0.083 0.000 0.714 32 N CB -1.286 37.231 38.487 0.049 0.000 0.959 32 N HN 0.499 nan 8.380 nan 0.000 0.544 33 I N -0.767 119.861 120.570 0.098 0.000 2.617 33 I HA -0.099 4.071 4.170 0.000 0.000 0.256 33 I C 0.757 176.905 176.117 0.053 0.000 1.167 33 I CA 0.898 62.243 61.300 0.075 0.000 1.469 33 I CB 0.184 38.234 38.000 0.084 0.000 1.098 33 I HN 0.049 nan 8.210 nan 0.000 0.436 34 L N -0.222 121.032 121.223 0.052 0.000 2.331 34 L HA 0.526 4.866 4.340 0.000 0.000 0.268 34 L C 0.214 177.104 176.870 0.034 0.000 1.015 34 L CA -0.710 54.153 54.840 0.039 0.000 0.807 34 L CB 0.729 42.810 42.059 0.037 0.000 1.293 34 L HN -0.146 nan 8.230 nan 0.000 0.451 35 A N 0.905 123.741 122.820 0.026 0.000 2.260 35 A HA 0.721 5.041 4.320 0.000 0.000 0.308 35 A C -2.309 175.289 177.584 0.022 0.000 1.254 35 A CA -1.248 50.802 52.037 0.022 0.000 0.874 35 A CB -0.452 18.558 19.000 0.016 0.000 1.153 35 A HN 0.545 nan 8.150 nan 0.000 0.527 36 P HA 0.116 nan 4.420 nan 0.000 0.267 36 P C -0.709 176.606 177.300 0.026 0.000 1.200 36 P CA 0.183 63.300 63.100 0.029 0.000 0.772 36 P CB 0.452 32.173 31.700 0.035 0.000 0.855 37 K N 1.520 121.935 120.400 0.025 0.000 2.206 37 K HA 0.667 4.987 4.320 0.000 0.000 0.264 37 K C -0.139 176.475 176.600 0.024 0.000 0.967 37 K CA -0.832 55.467 56.287 0.020 0.000 0.844 37 K CB 1.277 33.786 32.500 0.015 0.000 1.099 37 K HN 0.414 nan 8.250 nan 0.000 0.441 38 A N 2.367 125.200 122.820 0.022 0.000 2.406 38 A HA 0.349 4.669 4.320 0.000 0.000 0.243 38 A C 0.540 178.125 177.584 0.002 0.000 1.082 38 A CA 0.058 52.105 52.037 0.018 0.000 0.786 38 A CB -0.113 18.896 19.000 0.015 0.000 1.029 38 A HN 0.886 nan 8.150 nan 0.000 0.495 39 T N -2.140 112.406 114.554 -0.012 0.000 2.919 39 T HA 0.466 4.816 4.350 0.000 0.000 0.282 39 T C 1.287 175.969 174.700 -0.031 0.000 1.020 39 T CA 0.156 62.244 62.100 -0.020 0.000 0.994 39 T CB 0.829 69.683 68.868 -0.024 0.000 1.180 39 T HN 1.324 nan 8.240 nan 0.000 0.566 40 S N -0.541 115.142 115.700 -0.029 0.000 2.440 40 S HA 0.118 4.588 4.470 0.000 0.000 0.238 40 S C 2.045 176.624 174.600 -0.035 0.000 1.010 40 S CA 0.963 59.147 58.200 -0.028 0.000 0.972 40 S CB -1.551 61.634 63.200 -0.025 0.000 0.774 40 S HN 2.287 nan 8.310 nan 0.000 0.501 41 G N 1.489 110.256 108.800 -0.055 0.000 2.168 41 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 41 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 41 G C 0.303 175.221 174.900 0.030 0.000 0.997 41 G CA 0.825 45.885 45.100 -0.067 0.000 0.708 41 G HN 1.244 nan 8.290 nan 0.000 0.520 42 T N -2.876 111.662 114.554 -0.027 0.000 2.698 42 T HA 0.441 4.791 4.350 0.000 0.000 0.295 42 T C 1.440 175.937 174.700 -0.338 0.000 1.007 42 T CA 0.596 62.649 62.100 -0.077 0.000 0.980 42 T CB 1.219 70.037 68.868 -0.083 0.000 1.036 42 T HN 0.277 nan 8.240 nan 0.000 0.526 43 K N 0.333 120.383 120.400 -0.584 0.000 2.211 43 K HA -0.096 4.224 4.320 0.000 0.000 0.203 43 K C 1.878 178.262 176.600 -0.360 0.000 1.050 43 K CA 1.274 57.058 56.287 -0.839 0.000 0.945 43 K CB -0.006 32.166 32.500 -0.547 0.000 0.732 43 K HN 0.779 nan 8.250 nan 0.000 0.451 44 E N -0.476 119.594 120.200 -0.216 0.000 2.481 44 E HA -0.041 4.309 4.350 0.000 0.000 0.198 44 E C -0.326 176.222 176.600 -0.087 0.000 1.027 44 E CA 0.287 56.616 56.400 -0.120 0.000 0.900 44 E CB 0.471 30.120 29.700 -0.085 0.000 0.993 44 E HN 0.106 nan 8.360 nan 0.000 0.482 45 D N 1.806 122.147 120.400 -0.098 0.000 2.945 45 D HA 0.195 4.835 4.640 0.000 0.000 0.340 45 D C -2.613 173.651 176.300 -0.061 0.000 1.240 45 D CA -2.059 51.903 54.000 -0.063 0.000 0.749 45 D CB 0.896 41.665 40.800 -0.051 0.000 1.217 45 D HN -0.051 nan 8.370 nan 0.000 0.514 46 P HA 0.090 nan 4.420 nan 0.000 0.272 46 P C -0.189 177.088 177.300 -0.038 0.000 1.230 46 P CA -0.366 62.712 63.100 -0.038 0.000 0.788 46 P CB 0.895 32.608 31.700 0.021 0.000 0.949 47 N N 1.780 120.423 118.700 -0.094 0.000 2.442 47 N HA 0.129 4.869 4.740 0.000 0.000 0.265 47 N C -0.117 175.452 175.510 0.099 0.000 1.138 47 N CA -0.096 52.950 53.050 -0.008 0.000 0.956 47 N CB 0.328 38.803 38.487 -0.020 0.000 1.067 47 N HN 0.358 nan 8.380 nan 0.000 0.474 48 L N 2.755 124.028 121.223 0.083 0.000 2.295 48 L HA 0.223 4.563 4.340 0.000 0.000 0.288 48 L C 0.046 176.978 176.870 0.104 0.000 1.079 48 L CA -0.593 54.301 54.840 0.090 0.000 0.830 48 L CB 0.783 42.875 42.059 0.054 0.000 1.200 48 L HN 0.122 nan 8.230 nan 0.000 0.438 49 V N 6.072 126.063 119.914 0.129 0.000 2.339 49 V HA 0.223 4.343 4.120 0.000 0.000 0.261 49 V C -1.944 174.202 176.094 0.086 0.000 1.058 49 V CA -1.581 60.782 62.300 0.105 0.000 0.897 49 V CB 0.647 32.532 31.823 0.103 0.000 1.052 49 V HN 0.553 nan 8.190 nan 0.000 0.480 50 P HA 0.292 nan 4.420 nan 0.000 0.272 50 P C -0.418 176.945 177.300 0.105 0.000 1.230 50 P CA 0.052 63.210 63.100 0.098 0.000 0.788 50 P CB 0.818 32.587 31.700 0.116 0.000 0.949 51 S N 1.287 117.059 115.700 0.121 0.000 2.548 51 S HA 0.324 4.794 4.470 0.000 0.000 0.278 51 S C -0.014 174.641 174.600 0.092 0.000 1.150 51 S CA -0.604 57.643 58.200 0.080 0.000 0.907 51 S CB 0.418 63.662 63.200 0.073 0.000 1.108 51 S HN 0.415 nan 8.310 nan 0.000 0.459 52 I N 3.588 124.167 120.570 0.015 0.000 3.749 52 I HA 0.173 4.343 4.170 0.000 0.000 0.314 52 I C 0.038 176.174 176.117 0.031 0.000 1.267 52 I CA 0.836 62.147 61.300 0.019 0.000 1.169 52 I CB -0.451 37.483 38.000 -0.109 0.000 1.009 52 I HN 0.711 nan 8.210 nan 0.000 0.444 53 T N -0.509 114.072 114.554 0.045 0.000 2.565 53 T HA 0.215 4.565 4.350 0.000 0.000 0.253 53 T C 0.428 175.167 174.700 0.064 0.000 0.868 53 T CA -0.525 61.604 62.100 0.048 0.000 1.213 53 T CB 0.524 69.420 68.868 0.047 0.000 1.518 53 T HN 0.143 nan 8.240 nan 0.000 0.474 54 N N 1.152 119.893 118.700 0.070 0.000 2.200 54 N HA 0.166 4.906 4.740 0.000 0.000 0.224 54 N C -0.489 175.104 175.510 0.138 0.000 1.179 54 N CA -0.447 52.659 53.050 0.093 0.000 0.877 54 N CB 0.354 38.888 38.487 0.077 0.000 1.072 54 N HN 0.781 nan 8.380 nan 0.000 0.519 55 K N -0.789 119.683 120.400 0.120 0.000 2.569 55 K HA 0.480 4.800 4.320 0.000 0.000 0.259 55 K C -1.522 175.224 176.600 0.243 0.000 0.932 55 K CA -0.843 55.514 56.287 0.117 0.000 0.833 55 K CB 2.296 34.766 32.500 -0.050 0.000 1.340 55 K HN -0.010 nan 8.250 nan 0.000 0.429 56 R N 3.339 123.983 120.500 0.240 0.000 2.604 56 R HA 0.424 4.764 4.340 0.000 0.000 0.281 56 R C -1.007 175.247 176.300 -0.077 0.000 1.020 56 R CA -0.745 55.436 56.100 0.136 0.000 0.899 56 R CB 1.491 31.812 30.300 0.037 0.000 1.205 56 R HN 0.777 nan 8.270 nan 0.000 0.450 57 I N 3.995 124.321 120.570 -0.407 0.000 2.588 57 I HA 0.130 4.300 4.170 0.000 0.000 0.283 57 I C -0.188 175.693 176.117 -0.393 0.000 1.119 57 I CA -0.266 60.654 61.300 -0.632 0.000 1.419 57 I CB 1.308 38.827 38.000 -0.802 0.000 1.394 57 I HN 0.250 nan 8.210 nan 0.000 0.562 58 V N 5.080 124.649 119.914 -0.574 0.000 2.604 58 V HA 0.605 4.725 4.120 0.000 0.000 0.305 58 V C 0.379 176.006 176.094 -0.778 0.000 1.043 58 V CA -0.530 61.319 62.300 -0.751 0.000 0.888 58 V CB 1.864 32.935 31.823 -1.253 0.000 0.995 58 V HN 0.907 nan 8.190 nan 0.000 0.429 59 G N 1.987 110.338 108.800 -0.748 0.000 2.417 59 G HA2 0.515 4.475 3.960 0.000 0.000 0.320 59 G HA3 0.515 4.475 3.960 0.000 0.000 0.320 59 G C -0.936 173.469 174.900 -0.824 0.000 1.204 59 G CA -0.366 43.940 45.100 -1.323 0.000 0.923 59 G HN 0.826 nan 8.290 nan 0.000 0.466 60 C N 4.625 123.544 119.300 -0.634 0.000 2.319 60 C HA 0.596 5.056 4.460 0.000 0.000 0.323 60 C C 0.335 175.183 174.990 -0.237 0.000 1.277 60 C CA -0.907 57.944 59.018 -0.278 0.000 1.517 60 C CB -0.597 27.138 27.740 -0.009 0.000 2.206 60 C HN 0.617 nan 8.230 nan 0.000 0.486 61 I N 7.714 128.186 120.570 -0.163 0.000 2.243 61 I HA 0.133 4.303 4.170 0.000 0.000 0.289 61 I C 1.483 177.569 176.117 -0.052 0.000 1.140 61 I CA -0.353 60.876 61.300 -0.119 0.000 1.289 61 I CB -0.017 37.924 38.000 -0.099 0.000 1.498 61 I HN 0.798 nan 8.210 nan 0.000 0.561 62 C N 2.533 121.809 119.300 -0.039 0.000 2.336 62 C HA -0.208 4.252 4.460 0.000 0.000 0.272 62 C C 1.370 176.355 174.990 -0.008 0.000 1.160 62 C CA 1.077 60.091 59.018 -0.008 0.000 1.783 62 C CB -0.925 26.811 27.740 -0.006 0.000 2.050 62 C HN 0.601 nan 8.230 nan 0.000 0.443 63 E N -0.471 119.720 120.200 -0.015 0.000 2.195 63 E HA 0.150 4.500 4.350 0.000 0.000 0.271 63 E C 0.562 177.153 176.600 -0.014 0.000 0.923 63 E CA -0.318 56.075 56.400 -0.011 0.000 0.790 63 E CB 1.293 30.988 29.700 -0.009 0.000 1.155 63 E HN 0.385 nan 8.360 nan 0.000 0.402 64 E N 2.260 122.454 120.200 -0.010 0.000 2.110 64 E HA -0.294 4.056 4.350 0.000 0.000 0.225 64 E C 0.279 176.873 176.600 -0.011 0.000 1.063 64 E CA 1.925 58.319 56.400 -0.010 0.000 0.906 64 E CB 0.137 29.833 29.700 -0.006 0.000 0.795 64 E HN 0.424 nan 8.360 nan 0.000 0.479 65 D N 0.597 120.992 120.400 -0.009 0.000 2.325 65 D HA 0.061 4.701 4.640 0.000 0.000 0.234 65 D C -0.329 175.966 176.300 -0.009 0.000 1.122 65 D CA -0.001 53.994 54.000 -0.007 0.000 0.850 65 D CB -0.568 40.230 40.800 -0.004 0.000 0.921 65 D HN 0.218 nan 8.370 nan 0.000 0.513 66 N N 0.331 119.023 118.700 -0.014 0.000 2.356 66 N HA -0.051 4.689 4.740 0.000 0.000 0.252 66 N C 1.308 176.810 175.510 -0.015 0.000 1.241 66 N CA 0.190 53.230 53.050 -0.016 0.000 0.861 66 N CB 0.833 39.304 38.487 -0.027 0.000 1.075 66 N HN 0.029 nan 8.380 nan 0.000 0.461 67 S N 0.070 115.766 115.700 -0.006 0.000 2.517 67 S HA 0.017 4.487 4.470 0.000 0.000 0.214 67 S C 0.498 175.102 174.600 0.008 0.000 0.991 67 S CA -0.044 58.157 58.200 0.003 0.000 0.906 67 S CB 0.365 63.570 63.200 0.009 0.000 0.789 67 S HN 0.426 nan 8.310 nan 0.000 0.513 68 T N 2.682 117.234 114.554 -0.003 0.000 2.758 68 T HA 0.592 4.942 4.350 0.000 0.000 0.285 68 T C -0.573 174.092 174.700 -0.059 0.000 0.981 68 T CA -0.507 61.594 62.100 0.000 0.000 0.965 68 T CB 1.714 70.587 68.868 0.009 0.000 0.927 68 T HN 0.058 nan 8.240 nan 0.000 0.448 69 V N 4.883 124.740 119.914 -0.096 0.000 2.439 69 V HA 0.327 4.447 4.120 0.000 0.000 0.282 69 V C 0.176 175.988 176.094 -0.469 0.000 1.039 69 V CA -0.925 61.156 62.300 -0.364 0.000 0.913 69 V CB 1.082 32.567 31.823 -0.563 0.000 0.983 69 V HN 0.738 nan 8.190 nan 0.000 0.460 70 I N 4.358 124.678 120.570 -0.418 0.000 2.312 70 I HA 0.265 4.435 4.170 0.000 0.000 0.291 70 I C -0.308 175.622 176.117 -0.311 0.000 1.031 70 I CA -0.314 60.864 61.300 -0.203 0.000 1.293 70 I CB 0.631 38.619 38.000 -0.021 0.000 1.403 70 I HN 0.654 nan 8.210 nan 0.000 0.484 71 W N 8.344 129.649 121.300 0.008 0.000 2.438 71 W HA 0.595 5.255 4.660 0.000 0.000 0.324 71 W C -0.227 176.309 176.519 0.029 0.000 1.119 71 W CA -0.468 56.806 57.345 -0.119 0.000 1.221 71 W CB 1.152 30.506 29.460 -0.177 0.000 1.253 71 W HN 0.367 nan 8.180 nan 0.000 0.555 72 F N -0.442 119.517 119.950 0.014 0.000 2.708 72 F HA 0.439 4.966 4.527 0.000 0.000 0.309 72 F C -1.491 174.236 175.800 -0.122 0.000 1.120 72 F CA -2.479 55.497 58.000 -0.041 0.000 0.978 72 F CB 0.360 39.367 39.000 0.012 0.000 1.283 72 F HN 0.285 nan 8.300 nan 0.000 0.439 73 W N 4.220 125.596 121.300 0.128 0.000 2.304 73 W HA 0.517 5.177 4.660 0.000 0.000 0.313 73 W C -0.393 176.107 176.519 -0.031 0.000 1.323 73 W CA -0.486 56.803 57.345 -0.093 0.000 1.223 73 W CB 1.106 30.421 29.460 -0.242 0.000 1.237 73 W HN 0.536 nan 8.180 nan 0.000 0.535 74 L N 5.832 127.138 121.223 0.138 0.000 2.272 74 L HA 0.355 4.695 4.340 0.000 0.000 0.289 74 L C 0.008 176.946 176.870 0.112 0.000 1.032 74 L CA -0.510 54.447 54.840 0.196 0.000 0.810 74 L CB 0.376 42.508 42.059 0.122 0.000 1.205 74 L HN 0.451 nan 8.230 nan 0.000 0.422 75 H N 3.806 123.007 119.070 0.218 0.000 2.567 75 H HA 0.217 4.773 4.556 0.000 0.000 0.345 75 H C -0.589 174.810 175.328 0.117 0.000 1.169 75 H CA -0.838 55.299 56.048 0.148 0.000 1.227 75 H CB 1.929 31.754 29.762 0.106 0.000 1.607 75 H HN 0.454 nan 8.280 nan 0.000 0.534 76 K N 1.009 121.550 120.400 0.236 0.000 2.472 76 K HA 0.222 4.542 4.320 0.000 0.000 0.280 76 K C 0.220 176.894 176.600 0.122 0.000 1.028 76 K CA 0.709 57.084 56.287 0.146 0.000 1.045 76 K CB 0.037 32.600 32.500 0.105 0.000 0.902 76 K HN 0.935 nan 8.250 nan 0.000 0.478 77 G N 3.013 111.877 108.800 0.106 0.000 2.288 77 G HA2 -0.101 3.859 3.960 0.000 0.000 0.227 77 G HA3 -0.101 3.859 3.960 0.000 0.000 0.227 77 G C -1.425 173.528 174.900 0.089 0.000 1.339 77 G CA -0.831 44.319 45.100 0.083 0.000 1.057 77 G HN 0.515 nan 8.290 nan 0.000 0.470 78 E N 0.861 121.110 120.200 0.081 0.000 2.392 78 E HA 0.486 4.836 4.350 0.000 0.000 0.264 78 E C 0.907 177.579 176.600 0.120 0.000 1.024 78 E CA 0.418 56.869 56.400 0.084 0.000 0.903 78 E CB 1.221 30.962 29.700 0.069 0.000 0.963 78 E HN 1.057 nan 8.360 nan 0.000 0.432 79 A N 3.945 126.843 122.820 0.129 0.000 2.567 79 A HA -0.056 4.264 4.320 0.000 0.000 0.240 79 A C 0.394 178.099 177.584 0.203 0.000 1.053 79 A CA 0.469 52.614 52.037 0.180 0.000 0.755 79 A CB 0.029 19.137 19.000 0.180 0.000 0.978 79 A HN 0.525 nan 8.150 nan 0.000 0.507 80 Q N 1.006 120.937 119.800 0.218 0.000 2.194 80 Q HA 0.659 4.999 4.340 0.000 0.000 0.245 80 Q C -0.558 175.502 176.000 0.099 0.000 0.993 80 Q CA -0.660 55.236 55.803 0.155 0.000 0.930 80 Q CB 1.339 30.195 28.738 0.197 0.000 1.238 80 Q HN 0.782 nan 8.270 nan 0.000 0.486 81 R N -0.290 120.164 120.500 -0.077 0.000 2.686 81 R HA 0.353 4.693 4.340 0.000 0.000 0.283 81 R C -1.013 175.125 176.300 -0.270 0.000 0.978 81 R CA -0.769 55.220 56.100 -0.183 0.000 0.897 81 R CB 1.630 31.696 30.300 -0.389 0.000 1.192 81 R HN 0.707 nan 8.270 nan 0.000 0.457 82 C N 4.139 123.402 119.300 -0.061 0.000 2.523 82 C HA 0.067 4.527 4.460 0.000 0.000 0.406 82 C C -0.954 173.905 174.990 -0.219 0.000 1.449 82 C CA -1.144 57.793 59.018 -0.135 0.000 1.588 82 C CB -0.020 27.852 27.740 0.220 0.000 2.514 82 C HN 0.681 nan 8.230 nan 0.000 0.606 83 P HA -0.105 nan 4.420 nan 0.000 0.221 83 P C 1.480 178.730 177.300 -0.084 0.000 1.145 83 P CA 2.134 65.130 63.100 -0.174 0.000 0.795 83 P CB 0.021 31.633 31.700 -0.147 0.000 0.775 84 S N -1.750 113.919 115.700 -0.050 0.000 2.492 84 S HA -0.014 4.456 4.470 0.000 0.000 0.218 84 S C 1.481 176.067 174.600 -0.022 0.000 1.016 84 S CA 0.577 58.762 58.200 -0.025 0.000 0.916 84 S CB -1.019 62.175 63.200 -0.010 0.000 0.791 84 S HN 0.320 nan 8.310 nan 0.000 0.513 85 C N -0.206 119.083 119.300 -0.019 0.000 3.101 85 C HA 0.821 5.281 4.460 0.000 0.000 0.253 85 C C 1.679 176.646 174.990 -0.039 0.000 1.754 85 C CA -0.681 58.327 59.018 -0.017 0.000 1.756 85 C CB -0.717 27.025 27.740 0.003 0.000 3.227 85 C HN 0.853 nan 8.230 nan 0.000 0.483 86 G N 1.645 110.397 108.800 -0.080 0.000 2.675 86 G HA2 -0.209 3.751 3.960 0.000 0.000 0.312 86 G HA3 -0.209 3.751 3.960 0.000 0.000 0.312 86 G C 0.296 175.079 174.900 -0.195 0.000 1.186 86 G CA 1.119 46.128 45.100 -0.153 0.000 0.965 86 G HN 1.772 nan 8.290 nan 0.000 0.548 87 T N 1.015 115.473 114.554 -0.159 0.000 0.814 87 T HA -0.112 4.238 4.350 0.000 0.000 0.743 87 T C 0.056 174.556 174.700 -0.333 0.000 0.988 87 T CA 1.640 63.642 62.100 -0.163 0.000 3.927 87 T CB -0.760 68.063 68.868 -0.074 0.000 2.218 87 T HN 1.028 nan 8.240 nan 0.000 0.384 88 H N 1.616 120.531 119.070 -0.259 0.000 2.511 88 H HA 0.609 5.165 4.556 0.000 0.000 0.346 88 H C -0.219 174.840 175.328 -0.449 0.000 1.128 88 H CA -0.059 55.866 56.048 -0.205 0.000 1.342 88 H CB 0.518 30.223 29.762 -0.096 0.000 1.470 88 H HN 0.581 nan 8.280 nan 0.000 0.546 89 Y N 0.346 120.765 120.300 0.200 0.000 2.457 89 Y HA 0.322 4.872 4.550 0.000 0.000 0.343 89 Y C -0.179 175.814 175.900 0.156 0.000 0.994 89 Y CA -0.955 57.243 58.100 0.164 0.000 1.031 89 Y CB 1.933 40.506 38.460 0.188 0.000 1.246 89 Y HN 0.477 nan 8.280 nan 0.000 0.449 90 K N 3.455 124.003 120.400 0.245 0.000 2.507 90 K HA 0.492 4.812 4.320 0.000 0.000 0.252 90 K C -1.410 175.283 176.600 0.156 0.000 0.943 90 K CA -0.798 55.596 56.287 0.178 0.000 0.808 90 K CB 1.358 33.928 32.500 0.117 0.000 1.142 90 K HN 0.642 nan 8.250 nan 0.000 0.426 91 L N 3.618 124.932 121.223 0.151 0.000 2.479 91 L HA 0.277 4.617 4.340 0.000 0.000 0.270 91 L C -0.878 176.050 176.870 0.096 0.000 1.236 91 L CA 0.496 55.411 54.840 0.124 0.000 0.823 91 L CB 1.118 43.254 42.059 0.128 0.000 1.098 91 L HN 0.472 nan 8.230 nan 0.000 0.500 92 V N 2.918 122.883 119.914 0.085 0.000 3.000 92 V HA 0.375 4.495 4.120 0.000 0.000 0.300 92 V C -2.457 173.676 176.094 0.066 0.000 1.251 92 V CA -1.135 61.204 62.300 0.065 0.000 0.972 92 V CB 2.404 34.260 31.823 0.055 0.000 1.065 92 V HN 0.768 nan 8.190 nan 0.000 0.431 93 P HA 0.091 nan 4.420 nan 0.000 0.267 93 P C -0.843 176.490 177.300 0.056 0.000 1.205 93 P CA 0.135 63.269 63.100 0.056 0.000 0.765 93 P CB 0.288 32.007 31.700 0.032 0.000 0.828 94 H N 2.779 121.843 119.070 -0.011 0.000 2.803 94 H HA 0.025 4.581 4.556 0.000 0.000 0.330 94 H C 1.253 176.551 175.328 -0.050 0.000 1.057 94 H CA 0.096 56.124 56.048 -0.034 0.000 1.458 94 H CB 0.852 30.588 29.762 -0.043 0.000 1.470 94 H HN 0.291 nan 8.280 nan 0.000 0.560 95 Q N 4.008 123.444 119.800 -0.606 0.000 1.447 95 Q HA 0.007 4.347 4.340 0.000 0.000 0.583 95 Q C 0.231 175.956 176.000 -0.457 0.000 0.915 95 Q CA 0.103 55.640 55.803 -0.443 0.000 0.902 95 Q CB -0.743 27.795 28.738 -0.334 0.000 0.981 95 Q HN 0.556 nan 8.270 nan 0.000 0.359 96 L N 1.680 122.606 121.223 -0.495 0.000 3.036 96 L HA 0.168 4.508 4.340 0.000 0.000 0.304 96 L C -0.707 175.987 176.870 -0.293 0.000 1.203 96 L CA 0.353 54.938 54.840 -0.426 0.000 1.194 96 L CB -1.480 40.326 42.059 -0.421 0.000 1.517 96 L HN 0.510 nan 8.230 nan 0.000 0.423 97 A N 5.233 127.974 122.820 -0.131 0.000 2.341 97 A HA 0.639 4.959 4.320 0.000 0.000 0.326 97 A C -0.432 177.248 177.584 0.160 0.000 1.402 97 A CA -0.491 51.601 52.037 0.091 0.000 0.957 97 A CB -0.123 18.946 19.000 0.114 0.000 1.151 97 A HN 0.794 nan 8.150 nan 0.000 0.533 98 H N 0.000 119.149 119.070 0.131 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.125 56.048 0.128 0.000 1.023 98 H CB 0.000 29.833 29.762 0.118 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496