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 2oen_1_L DATA FIRST_RESID 2 DATA SEQUENCE AQKTFTVTAD SGIHARPATT LVQAASKFDS DINLEFNGKT VNLKXIMGVM DATA SEQUENCE SLGIQKGATI TISAEGSDEA DALAALEDTM SKEGLGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 Q N -2.472 117.340 119.800 0.020 0.000 3.030 3 Q HA 0.400 4.740 4.340 -0.000 0.000 0.332 3 Q C -1.456 174.576 176.000 0.053 0.000 0.822 3 Q CA -0.375 55.445 55.803 0.029 0.000 0.963 3 Q CB -0.373 28.382 28.738 0.028 0.000 1.376 3 Q HN 0.267 nan 8.270 nan 0.000 0.502 4 K N -1.132 119.321 120.400 0.089 0.000 2.056 4 K HA 0.801 5.121 4.320 -0.000 0.000 0.252 4 K C -1.641 175.047 176.600 0.148 0.000 0.900 4 K CA 0.132 56.502 56.287 0.138 0.000 0.763 4 K CB 2.346 35.032 32.500 0.310 0.000 1.558 4 K HN 0.714 nan 8.250 nan 0.000 0.448 5 T N 0.036 114.705 114.554 0.191 0.000 3.047 5 T HA 0.633 4.983 4.350 -0.000 0.000 0.340 5 T C -1.822 172.971 174.700 0.154 0.000 1.421 5 T CA -0.514 61.680 62.100 0.157 0.000 1.090 5 T CB 0.422 69.303 68.868 0.021 0.000 1.292 5 T HN 0.286 nan 8.240 nan 0.000 0.480 6 F N 1.021 120.970 119.950 -0.001 0.000 2.664 6 F HA 0.684 5.211 4.527 -0.000 0.000 0.317 6 F C 0.324 176.131 175.800 0.012 0.000 1.108 6 F CA -0.787 57.216 58.000 0.005 0.000 0.957 6 F CB 2.178 41.183 39.000 0.009 0.000 1.365 6 F HN 0.482 nan 8.300 nan 0.000 0.475 7 T N -0.293 114.367 114.554 0.177 0.000 3.064 7 T HA 0.381 4.731 4.350 -0.000 0.000 0.367 7 T C -0.740 174.046 174.700 0.142 0.000 1.202 7 T CA -0.659 61.509 62.100 0.112 0.000 1.133 7 T CB 0.334 69.225 68.868 0.038 0.000 1.074 7 T HN 0.638 nan 8.240 nan 0.000 0.519 8 V N 5.132 125.141 119.914 0.159 0.000 2.699 8 V HA 0.032 4.152 4.120 -0.000 0.000 0.296 8 V C 1.548 177.705 176.094 0.105 0.000 1.030 8 V CA 1.985 64.366 62.300 0.136 0.000 1.219 8 V CB -0.141 31.765 31.823 0.138 0.000 0.848 8 V HN 1.128 nan 8.190 nan 0.000 0.468 9 T N 4.026 118.638 114.554 0.096 0.000 3.037 9 T HA 0.301 4.651 4.350 -0.000 0.000 0.252 9 T C 0.848 175.584 174.700 0.059 0.000 1.073 9 T CA 0.482 62.626 62.100 0.072 0.000 1.091 9 T CB 0.072 68.982 68.868 0.069 0.000 0.935 9 T HN 1.371 nan 8.240 nan 0.000 0.488 10 A N 3.504 126.360 122.820 0.061 0.000 2.475 10 A HA 0.305 4.625 4.320 -0.000 0.000 0.293 10 A C 1.244 178.860 177.584 0.053 0.000 1.252 10 A CA -0.202 51.866 52.037 0.051 0.000 0.920 10 A CB -0.212 18.817 19.000 0.049 0.000 1.125 10 A HN 0.574 nan 8.150 nan 0.000 0.528 11 D N 2.239 122.662 120.400 0.038 0.000 2.397 11 D HA -0.155 4.485 4.640 -0.000 0.000 0.219 11 D C 0.755 177.063 176.300 0.013 0.000 0.975 11 D CA 1.441 55.458 54.000 0.027 0.000 0.940 11 D CB -0.368 40.441 40.800 0.015 0.000 0.884 11 D HN 0.512 nan 8.370 nan 0.000 0.505 12 S N -0.968 114.746 115.700 0.024 0.000 2.499 12 S HA 0.530 5.000 4.470 -0.000 0.000 0.238 12 S C 1.286 175.967 174.600 0.136 0.000 1.205 12 S CA -0.316 57.883 58.200 -0.002 0.000 1.203 12 S CB 0.520 63.715 63.200 -0.008 0.000 0.954 12 S HN 0.360 nan 8.310 nan 0.000 0.484 13 G N 3.082 111.978 108.800 0.160 0.000 2.699 13 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.408 13 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.408 13 G C 0.074 175.068 174.900 0.157 0.000 1.112 13 G CA 1.156 46.387 45.100 0.218 0.000 0.885 13 G HN 0.843 nan 8.290 nan 0.000 0.690 14 I N 0.979 121.569 120.570 0.033 0.000 2.563 14 I HA 0.484 4.654 4.170 -0.000 0.000 0.276 14 I C -0.131 175.698 176.117 -0.479 0.000 1.074 14 I CA -0.579 60.634 61.300 -0.146 0.000 1.124 14 I CB 1.107 39.000 38.000 -0.177 0.000 1.225 14 I HN 0.499 nan 8.210 nan 0.000 0.482 15 H N 2.959 122.001 119.070 -0.046 0.000 3.681 15 H HA 0.678 5.234 4.556 -0.000 0.000 0.332 15 H C 0.578 175.888 175.328 -0.031 0.000 1.668 15 H CA -0.354 55.669 56.048 -0.042 0.000 1.170 15 H CB 0.894 30.633 29.762 -0.038 0.000 1.645 15 H HN 0.529 nan 8.280 nan 0.000 0.703 16 A N 0.455 123.348 122.820 0.121 0.000 6.067 16 A HA -0.351 3.969 4.320 -0.000 0.000 0.477 16 A C 1.646 179.243 177.584 0.023 0.000 1.806 16 A CA 1.899 53.968 52.037 0.053 0.000 1.465 16 A CB -1.007 18.021 19.000 0.046 0.000 1.362 16 A HN 0.854 nan 8.150 nan 0.000 0.578 17 R N -0.163 120.345 120.500 0.013 0.000 2.105 17 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 17 R C -0.826 175.472 176.300 -0.003 0.000 1.135 17 R CA 1.964 58.066 56.100 0.003 0.000 0.967 17 R CB -1.192 29.110 30.300 0.003 0.000 0.861 17 R HN 0.621 nan 8.270 nan 0.000 0.442 18 P HA -0.233 nan 4.420 nan 0.000 0.219 18 P C 0.547 177.830 177.300 -0.028 0.000 1.145 18 P CA 1.950 65.046 63.100 -0.007 0.000 0.813 18 P CB 0.068 31.774 31.700 0.010 0.000 0.771 19 A N -1.586 121.216 122.820 -0.031 0.000 1.862 19 A HA -0.039 4.281 4.320 -0.000 0.000 0.211 19 A C 2.063 179.619 177.584 -0.047 0.000 1.220 19 A CA 1.563 53.564 52.037 -0.061 0.000 0.616 19 A CB -1.461 17.493 19.000 -0.076 0.000 0.878 19 A HN 0.094 nan 8.150 nan 0.000 0.453 20 T N 0.015 114.551 114.554 -0.030 0.000 3.098 20 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 20 T C 1.673 176.362 174.700 -0.019 0.000 1.145 20 T CA 1.562 63.648 62.100 -0.023 0.000 1.092 20 T CB -0.305 68.555 68.868 -0.013 0.000 0.908 20 T HN 0.470 nan 8.240 nan 0.000 0.526 21 T N 1.705 116.246 114.554 -0.023 0.000 2.706 21 T HA 0.077 4.427 4.350 -0.000 0.000 0.255 21 T C 1.765 176.449 174.700 -0.026 0.000 1.048 21 T CA 0.582 62.670 62.100 -0.019 0.000 1.153 21 T CB -0.202 68.655 68.868 -0.018 0.000 0.865 21 T HN 0.103 nan 8.240 nan 0.000 0.414 22 L N 1.482 122.678 121.223 -0.045 0.000 2.131 22 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 22 L C 2.531 179.372 176.870 -0.048 0.000 1.092 22 L CA 1.124 55.929 54.840 -0.059 0.000 0.759 22 L CB -0.911 41.094 42.059 -0.090 0.000 0.903 22 L HN 0.158 nan 8.230 nan 0.000 0.435 23 V N -1.514 118.375 119.914 -0.042 0.000 2.568 23 V HA -0.311 3.809 4.120 -0.000 0.000 0.253 23 V C 2.443 178.531 176.094 -0.010 0.000 1.072 23 V CA 1.224 63.505 62.300 -0.032 0.000 1.084 23 V CB -0.740 31.064 31.823 -0.031 0.000 0.676 23 V HN 0.389 nan 8.190 nan 0.000 0.469 24 Q N 0.634 120.431 119.800 -0.006 0.000 1.856 24 Q HA -0.026 4.314 4.340 -0.000 0.000 0.228 24 Q C 2.424 178.449 176.000 0.042 0.000 0.987 24 Q CA 2.161 57.972 55.803 0.014 0.000 0.873 24 Q CB -1.257 27.487 28.738 0.010 0.000 0.928 24 Q HN 0.490 nan 8.270 nan 0.000 0.425 25 A N 0.705 123.552 122.820 0.046 0.000 1.879 25 A HA -0.336 3.984 4.320 -0.000 0.000 0.222 25 A C 2.253 179.920 177.584 0.139 0.000 1.368 25 A CA 3.420 55.521 52.037 0.106 0.000 0.707 25 A CB -1.720 17.301 19.000 0.035 0.000 0.846 25 A HN 0.584 nan 8.150 nan 0.000 0.468 26 A N -1.437 121.391 122.820 0.012 0.000 1.954 26 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 26 A C 2.437 180.072 177.584 0.086 0.000 1.199 26 A CA 2.837 54.869 52.037 -0.008 0.000 0.657 26 A CB -1.318 17.649 19.000 -0.055 0.000 0.823 26 A HN 0.614 nan 8.150 nan 0.000 0.463 27 S N -0.495 115.247 115.700 0.071 0.000 2.359 27 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 27 S C 1.930 176.593 174.600 0.105 0.000 1.038 27 S CA 1.543 59.782 58.200 0.066 0.000 1.051 27 S CB -0.303 62.922 63.200 0.040 0.000 0.944 27 S HN 0.613 nan 8.310 nan 0.000 0.433 28 K N 0.465 120.948 120.400 0.138 0.000 2.269 28 K HA -0.186 4.134 4.320 -0.000 0.000 0.230 28 K C 1.343 177.989 176.600 0.077 0.000 0.812 28 K CA 1.413 57.758 56.287 0.096 0.000 0.996 28 K CB -1.335 31.226 32.500 0.101 0.000 0.541 28 K HN 0.308 nan 8.250 nan 0.000 0.801 29 F N 0.281 120.226 119.950 -0.009 0.000 3.486 29 F HA -0.418 4.109 4.527 -0.000 0.000 0.304 29 F C 1.612 177.409 175.800 -0.005 0.000 1.492 29 F CA 2.386 60.382 58.000 -0.007 0.000 1.445 29 F CB -0.598 38.397 39.000 -0.008 0.000 0.689 29 F HN 0.487 nan 8.300 nan 0.000 0.620 30 D N -3.148 117.347 120.400 0.159 0.000 3.531 30 D HA 0.047 4.687 4.640 -0.000 0.000 0.443 30 D C -0.661 175.692 176.300 0.087 0.000 0.722 30 D CA 0.485 54.529 54.000 0.074 0.000 0.931 30 D CB -0.292 40.523 40.800 0.025 0.000 1.666 30 D HN 0.212 nan 8.370 nan 0.000 0.244 31 S N -0.015 115.764 115.700 0.131 0.000 2.722 31 S HA 0.470 4.940 4.470 -0.000 0.000 0.292 31 S C -0.391 174.244 174.600 0.058 0.000 1.135 31 S CA -0.596 57.657 58.200 0.088 0.000 1.003 31 S CB 1.638 64.895 63.200 0.095 0.000 1.067 31 S HN -0.059 nan 8.310 nan 0.000 0.546 32 D N 1.283 121.704 120.400 0.035 0.000 2.741 32 D HA 0.346 4.986 4.640 -0.000 0.000 0.233 32 D C 0.080 176.384 176.300 0.006 0.000 1.160 32 D CA -0.091 53.921 54.000 0.020 0.000 1.003 32 D CB -0.568 40.242 40.800 0.017 0.000 1.064 32 D HN 0.328 nan 8.370 nan 0.000 0.503 33 I N 0.739 121.308 120.570 -0.002 0.000 3.332 33 I HA -0.030 4.140 4.170 -0.000 0.000 0.280 33 I C 1.005 177.108 176.117 -0.023 0.000 1.285 33 I CA 0.486 61.767 61.300 -0.031 0.000 1.347 33 I CB 0.271 38.238 38.000 -0.055 0.000 1.353 33 I HN 0.219 nan 8.210 nan 0.000 0.611 34 N N 1.149 119.830 118.700 -0.032 0.000 3.521 34 N HA 0.357 5.097 4.740 -0.000 0.000 0.228 34 N C -2.020 173.477 175.510 -0.021 0.000 1.328 34 N CA -0.681 52.358 53.050 -0.019 0.000 0.907 34 N CB 1.970 40.454 38.487 -0.005 0.000 1.487 34 N HN 0.291 nan 8.380 nan 0.000 0.503 35 L N 1.244 122.461 121.223 -0.009 0.000 2.333 35 L HA 0.495 4.835 4.340 -0.000 0.000 0.280 35 L C -0.516 176.382 176.870 0.046 0.000 1.004 35 L CA -0.135 54.708 54.840 0.006 0.000 0.820 35 L CB 1.332 43.386 42.059 -0.008 0.000 1.247 35 L HN 0.394 nan 8.230 nan 0.000 0.416 36 E N 4.951 125.190 120.200 0.065 0.000 2.073 36 E HA 0.235 4.585 4.350 -0.000 0.000 0.269 36 E C -1.970 174.711 176.600 0.135 0.000 0.917 36 E CA -0.272 56.175 56.400 0.078 0.000 0.757 36 E CB 1.061 30.788 29.700 0.044 0.000 1.111 36 E HN 0.531 nan 8.360 nan 0.000 0.410 37 F N 4.926 124.874 119.950 -0.002 0.000 2.536 37 F HA 0.269 4.796 4.527 0.000 0.000 0.322 37 F C -0.190 175.612 175.800 0.003 0.000 1.144 37 F CA -0.909 57.092 58.000 0.002 0.000 0.924 37 F CB 0.841 39.837 39.000 -0.006 0.000 1.181 37 F HN 0.431 nan 8.300 nan 0.000 0.438 38 N N 5.232 123.586 118.700 -0.578 0.000 2.536 38 N HA -0.119 4.621 4.740 -0.000 0.000 0.299 38 N C 0.911 176.368 175.510 -0.087 0.000 1.309 38 N CA 1.729 54.533 53.050 -0.410 0.000 0.696 38 N CB -0.461 37.636 38.487 -0.650 0.000 0.965 38 N HN 1.583 nan 8.380 nan 0.000 0.530 39 G N 3.146 111.907 108.800 -0.065 0.000 4.982 39 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.351 39 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.351 39 G C 0.222 175.137 174.900 0.025 0.000 1.462 39 G CA 1.158 46.251 45.100 -0.012 0.000 1.248 39 G HN 0.885 nan 8.290 nan 0.000 0.842 40 K N 1.076 121.514 120.400 0.063 0.000 2.552 40 K HA 0.392 4.712 4.320 -0.000 0.000 0.276 40 K C -0.369 176.286 176.600 0.091 0.000 0.960 40 K CA 1.360 57.698 56.287 0.085 0.000 0.961 40 K CB 0.008 32.583 32.500 0.125 0.000 0.902 40 K HN 0.481 nan 8.250 nan 0.000 0.515 41 T N 0.205 114.798 114.554 0.065 0.000 4.128 41 T HA 0.212 4.562 4.350 -0.000 0.000 0.376 41 T C -1.125 173.592 174.700 0.028 0.000 1.109 41 T CA -0.822 61.310 62.100 0.053 0.000 1.087 41 T CB 0.845 69.737 68.868 0.041 0.000 1.190 41 T HN 0.288 nan 8.240 nan 0.000 0.473 42 V N 2.912 122.836 119.914 0.017 0.000 2.769 42 V HA 0.584 4.704 4.120 -0.000 0.000 0.312 42 V C 0.578 176.668 176.094 -0.006 0.000 1.058 42 V CA -1.504 60.797 62.300 0.002 0.000 0.952 42 V CB 1.717 33.534 31.823 -0.010 0.000 1.019 42 V HN 1.030 nan 8.190 nan 0.000 0.445 43 N N 2.421 121.118 118.700 -0.006 0.000 2.292 43 N HA -0.060 4.680 4.740 -0.000 0.000 0.242 43 N C 0.423 175.921 175.510 -0.020 0.000 1.243 43 N CA 0.125 53.169 53.050 -0.010 0.000 0.851 43 N CB 0.578 39.062 38.487 -0.005 0.000 1.093 43 N HN 0.742 nan 8.380 nan 0.000 0.450 44 L N -0.145 121.062 121.223 -0.028 0.000 2.509 44 L HA 0.104 4.444 4.340 -0.000 0.000 0.222 44 L C 0.709 177.560 176.870 -0.033 0.000 1.123 44 L CA 0.366 55.181 54.840 -0.042 0.000 0.856 44 L CB -0.206 41.815 42.059 -0.064 0.000 0.985 44 L HN 0.684 nan 8.230 nan 0.000 0.456 48 M N 1.003 120.581 119.600 -0.036 0.000 2.204 48 M HA -0.254 4.226 4.480 -0.000 0.000 0.255 48 M C 2.083 178.354 176.300 -0.048 0.000 1.073 48 M CA 2.825 58.102 55.300 -0.037 0.000 1.084 48 M CB -1.420 31.165 32.600 -0.025 0.000 1.289 48 M HN 0.627 nan 8.290 nan 0.000 0.419 49 G N -0.180 108.596 108.800 -0.041 0.000 2.505 49 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 49 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 49 G C 1.446 176.303 174.900 -0.070 0.000 1.145 49 G CA 1.411 46.485 45.100 -0.044 0.000 0.761 49 G HN 0.354 nan 8.290 nan 0.000 0.571 50 V N 1.501 121.364 119.914 -0.086 0.000 2.229 50 V HA -0.208 3.912 4.120 -0.000 0.000 0.243 50 V C 2.988 178.975 176.094 -0.178 0.000 1.042 50 V CA 2.174 64.397 62.300 -0.129 0.000 1.000 50 V CB -0.518 31.230 31.823 -0.125 0.000 0.637 50 V HN 0.367 nan 8.190 nan 0.000 0.446 51 M N 1.065 120.572 119.600 -0.156 0.000 2.108 51 M HA -0.215 4.265 4.480 -0.000 0.000 0.257 51 M C 2.449 178.669 176.300 -0.133 0.000 1.071 51 M CA 2.498 57.701 55.300 -0.162 0.000 1.093 51 M CB -1.340 31.204 32.600 -0.093 0.000 1.345 51 M HN 0.640 nan 8.290 nan 0.000 0.403 52 S N 0.803 116.444 115.700 -0.098 0.000 2.399 52 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 52 S C 1.779 176.320 174.600 -0.099 0.000 1.022 52 S CA 0.933 59.089 58.200 -0.073 0.000 0.983 52 S CB -0.855 62.317 63.200 -0.047 0.000 0.803 52 S HN 0.507 nan 8.310 nan 0.000 0.480 53 L N 1.662 122.792 121.223 -0.155 0.000 2.551 53 L HA 0.226 4.566 4.340 -0.000 0.000 0.228 53 L C 1.439 178.080 176.870 -0.382 0.000 1.153 53 L CA 0.272 54.975 54.840 -0.228 0.000 0.851 53 L CB -1.191 40.717 42.059 -0.252 0.000 0.959 53 L HN 0.552 nan 8.230 nan 0.000 0.451 54 G N 1.723 110.350 108.800 -0.288 0.000 2.220 54 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 54 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 54 G C -0.404 174.245 174.900 -0.418 0.000 0.791 54 G CA -0.135 44.832 45.100 -0.221 0.000 1.197 54 G HN 0.190 nan 8.290 nan 0.000 0.336 55 I N 2.757 123.039 120.570 -0.480 0.000 2.377 55 I HA 0.247 4.417 4.170 -0.000 0.000 0.282 55 I C 1.034 177.116 176.117 -0.059 0.000 1.091 55 I CA -0.676 60.322 61.300 -0.504 0.000 1.207 55 I CB 0.713 38.431 38.000 -0.471 0.000 1.429 55 I HN 0.726 nan 8.210 nan 0.000 0.491 56 Q N 4.164 124.012 119.800 0.079 0.000 2.677 56 Q HA 0.133 4.473 4.340 -0.000 0.000 0.187 56 Q C 0.259 176.342 176.000 0.138 0.000 1.146 56 Q CA -0.553 55.344 55.803 0.156 0.000 1.224 56 Q CB 0.617 29.424 28.738 0.115 0.000 1.268 56 Q HN 0.407 nan 8.270 nan 0.000 0.674 57 K N -0.169 120.294 120.400 0.105 0.000 2.250 57 K HA 0.335 4.655 4.320 -0.000 0.000 0.285 57 K C -0.421 176.234 176.600 0.092 0.000 1.097 57 K CA 0.500 56.842 56.287 0.091 0.000 0.913 57 K CB -0.208 32.329 32.500 0.061 0.000 1.179 57 K HN 0.805 nan 8.250 nan 0.000 0.462 58 G N 2.932 111.797 108.800 0.108 0.000 2.684 58 G HA2 0.055 4.015 3.960 -0.000 0.000 0.107 58 G HA3 0.055 4.015 3.960 -0.000 0.000 0.107 58 G C -0.222 174.734 174.900 0.093 0.000 1.201 58 G CA -0.082 45.072 45.100 0.090 0.000 1.113 58 G HN 0.779 nan 8.290 nan 0.000 0.356 59 A N 0.521 123.410 122.820 0.116 0.000 2.677 59 A HA 0.410 4.730 4.320 -0.000 0.000 0.238 59 A C 0.898 178.520 177.584 0.063 0.000 1.157 59 A CA 1.713 53.788 52.037 0.063 0.000 0.879 59 A CB -0.725 18.297 19.000 0.038 0.000 1.054 59 A HN 1.655 nan 8.150 nan 0.000 0.521 60 T N 0.028 114.578 114.554 -0.008 0.000 2.799 60 T HA 0.617 4.967 4.350 -0.000 0.000 0.286 60 T C 0.081 174.806 174.700 0.042 0.000 0.973 60 T CA -0.219 61.893 62.100 0.020 0.000 1.035 60 T CB 0.413 69.267 68.868 -0.024 0.000 0.932 60 T HN 0.622 nan 8.240 nan 0.000 0.469 61 I N 0.199 120.848 120.570 0.131 0.000 2.957 61 I HA 0.761 4.931 4.170 -0.000 0.000 0.310 61 I C -0.543 175.665 176.117 0.150 0.000 1.063 61 I CA -1.275 60.117 61.300 0.153 0.000 1.033 61 I CB 2.493 40.607 38.000 0.190 0.000 1.230 61 I HN 0.548 nan 8.210 nan 0.000 0.447 62 T N 2.274 116.895 114.554 0.113 0.000 2.928 62 T HA 0.625 4.975 4.350 -0.000 0.000 0.296 62 T C -0.313 174.424 174.700 0.063 0.000 1.000 62 T CA -0.497 61.664 62.100 0.102 0.000 0.989 62 T CB 1.535 70.440 68.868 0.062 0.000 1.005 62 T HN 0.409 nan 8.240 nan 0.000 0.442 63 I N 1.565 122.174 120.570 0.064 0.000 2.823 63 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 63 I C 0.342 176.462 176.117 0.006 0.000 1.091 63 I CA -0.453 60.844 61.300 -0.005 0.000 1.365 63 I CB 0.875 38.854 38.000 -0.034 0.000 1.427 63 I HN 0.559 nan 8.210 nan 0.000 0.583 64 S N 3.549 119.238 115.700 -0.018 0.000 2.496 64 S HA 0.559 5.029 4.470 -0.000 0.000 0.221 64 S C -0.376 174.212 174.600 -0.019 0.000 1.260 64 S CA -0.622 57.574 58.200 -0.008 0.000 1.181 64 S CB 1.292 64.492 63.200 -0.001 0.000 1.136 64 S HN 0.742 nan 8.310 nan 0.000 0.467 65 A N 2.850 125.660 122.820 -0.018 0.000 2.274 65 A HA 0.761 5.081 4.320 -0.000 0.000 0.309 65 A C -0.111 177.476 177.584 0.005 0.000 1.226 65 A CA -0.433 51.594 52.037 -0.017 0.000 0.853 65 A CB 0.477 19.462 19.000 -0.024 0.000 1.146 65 A HN 0.524 nan 8.150 nan 0.000 0.518 66 E N 1.389 121.597 120.200 0.014 0.000 2.448 66 E HA 0.518 4.868 4.350 -0.000 0.000 0.288 66 E C -0.483 176.134 176.600 0.029 0.000 0.936 66 E CA 0.137 56.549 56.400 0.020 0.000 0.809 66 E CB 1.378 31.087 29.700 0.014 0.000 1.408 66 E HN 1.617 nan 8.360 nan 0.000 0.393 67 G N 1.103 109.923 108.800 0.033 0.000 2.634 67 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.568 67 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.568 67 G C 0.503 175.430 174.900 0.046 0.000 1.495 67 G CA 0.129 45.251 45.100 0.036 0.000 0.903 67 G HN 0.710 nan 8.290 nan 0.000 0.646 68 S N 0.033 115.754 115.700 0.035 0.000 2.553 68 S HA -0.372 4.098 4.470 -0.000 0.000 0.320 68 S C 1.078 175.705 174.600 0.045 0.000 1.171 68 S CA 3.078 61.298 58.200 0.033 0.000 1.125 68 S CB -0.211 63.002 63.200 0.022 0.000 0.644 68 S HN 2.156 nan 8.310 nan 0.000 0.503 69 D N -0.432 120.012 120.400 0.074 0.000 2.785 69 D HA 0.160 4.800 4.640 -0.000 0.000 0.324 69 D C 0.580 176.989 176.300 0.182 0.000 1.523 69 D CA 0.082 54.153 54.000 0.117 0.000 0.789 69 D CB 0.136 40.994 40.800 0.096 0.000 1.171 69 D HN 0.617 nan 8.370 nan 0.000 0.447 70 E N 1.101 121.366 120.200 0.108 0.000 1.983 70 E HA -0.175 4.175 4.350 -0.000 0.000 0.208 70 E C 2.219 178.861 176.600 0.070 0.000 1.006 70 E CA 1.472 57.916 56.400 0.074 0.000 0.872 70 E CB -0.354 29.370 29.700 0.040 0.000 0.806 70 E HN 0.257 nan 8.360 nan 0.000 0.510 71 A N 1.820 124.674 122.820 0.056 0.000 1.941 71 A HA -0.424 3.896 4.320 -0.000 0.000 0.233 71 A C 1.791 179.417 177.584 0.070 0.000 1.649 71 A CA 2.977 55.045 52.037 0.052 0.000 0.726 71 A CB -1.578 17.454 19.000 0.054 0.000 0.843 71 A HN 0.424 nan 8.150 nan 0.000 0.511 72 D N -0.244 120.244 120.400 0.147 0.000 2.123 72 D HA 0.049 4.689 4.640 -0.000 0.000 0.196 72 D C 2.159 178.625 176.300 0.276 0.000 0.992 72 D CA 1.757 55.918 54.000 0.268 0.000 0.833 72 D CB -0.378 40.635 40.800 0.355 0.000 0.954 72 D HN 0.615 nan 8.370 nan 0.000 0.455 73 A N 0.840 123.632 122.820 -0.047 0.000 1.832 73 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 73 A C 2.001 179.320 177.584 -0.443 0.000 1.200 73 A CA 0.998 52.438 52.037 -0.996 0.000 0.610 73 A CB -1.049 17.376 19.000 -0.958 0.000 0.842 73 A HN 0.246 nan 8.150 nan 0.000 0.444 74 L N -0.399 120.692 121.223 -0.220 0.000 2.230 74 L HA -0.232 4.108 4.340 -0.000 0.000 0.217 74 L C 2.204 179.036 176.870 -0.063 0.000 1.090 74 L CA 2.402 57.178 54.840 -0.106 0.000 0.771 74 L CB -0.672 41.372 42.059 -0.025 0.000 0.892 74 L HN 0.406 nan 8.230 nan 0.000 0.438 75 A N -1.799 120.989 122.820 -0.053 0.000 1.993 75 A HA 0.439 4.759 4.320 -0.000 0.000 0.207 75 A C 2.314 179.896 177.584 -0.003 0.000 1.224 75 A CA 0.647 52.687 52.037 0.004 0.000 0.749 75 A CB -0.680 18.347 19.000 0.046 0.000 0.884 75 A HN 0.446 nan 8.150 nan 0.000 0.467 76 A N 0.087 122.899 122.820 -0.014 0.000 1.969 76 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 76 A C 2.080 179.630 177.584 -0.055 0.000 1.169 76 A CA 1.371 53.439 52.037 0.051 0.000 0.635 76 A CB -0.495 18.676 19.000 0.285 0.000 0.810 76 A HN 0.442 nan 8.150 nan 0.000 0.445 77 L N -1.167 119.948 121.223 -0.181 0.000 2.049 77 L HA -0.111 4.229 4.340 -0.000 0.000 0.203 77 L C 2.540 179.300 176.870 -0.184 0.000 1.074 77 L CA 1.302 56.020 54.840 -0.202 0.000 0.749 77 L CB -0.710 41.173 42.059 -0.293 0.000 0.907 77 L HN 0.387 nan 8.230 nan 0.000 0.439 78 E N 0.344 120.454 120.200 -0.150 0.000 2.108 78 E HA -0.326 4.024 4.350 -0.000 0.000 0.203 78 E C 1.648 178.255 176.600 0.013 0.000 1.022 78 E CA 2.111 58.480 56.400 -0.053 0.000 0.823 78 E CB -0.148 29.672 29.700 0.201 0.000 0.744 78 E HN 0.427 nan 8.360 nan 0.000 0.456 79 D N -1.103 119.307 120.400 0.017 0.000 2.264 79 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 79 D C 1.824 178.126 176.300 0.003 0.000 0.966 79 D CA 0.919 54.935 54.000 0.028 0.000 0.864 79 D CB 0.160 40.980 40.800 0.033 0.000 0.933 79 D HN 0.001 nan 8.370 nan 0.000 0.499 80 T N -0.619 113.914 114.554 -0.036 0.000 2.735 80 T HA -0.081 4.269 4.350 -0.000 0.000 0.256 80 T C 1.918 176.585 174.700 -0.054 0.000 1.042 80 T CA 1.258 63.331 62.100 -0.045 0.000 1.147 80 T CB -0.114 68.711 68.868 -0.071 0.000 0.865 80 T HN 0.218 nan 8.240 nan 0.000 0.421 81 M N 1.013 120.550 119.600 -0.104 0.000 2.254 81 M HA 0.015 4.495 4.480 -0.000 0.000 0.265 81 M C 2.313 178.594 176.300 -0.031 0.000 1.066 81 M CA 2.020 57.263 55.300 -0.095 0.000 1.123 81 M CB -0.584 31.903 32.600 -0.188 0.000 1.388 81 M HN 0.251 nan 8.290 nan 0.000 0.425 82 S N 0.296 115.998 115.700 0.005 0.000 2.428 82 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 82 S C 1.886 176.510 174.600 0.039 0.000 1.014 82 S CA 1.102 59.341 58.200 0.064 0.000 0.957 82 S CB -0.356 62.920 63.200 0.126 0.000 0.784 82 S HN 0.486 nan 8.310 nan 0.000 0.499 83 K N 1.706 122.120 120.400 0.022 0.000 2.057 83 K HA 0.036 4.356 4.320 -0.000 0.000 0.206 83 K C 1.512 178.119 176.600 0.013 0.000 1.050 83 K CA 1.218 57.515 56.287 0.018 0.000 0.935 83 K CB -0.076 32.431 32.500 0.012 0.000 0.715 83 K HN 0.386 nan 8.250 nan 0.000 0.439 84 E N -0.495 119.708 120.200 0.005 0.000 2.368 84 E HA 0.108 4.458 4.350 -0.000 0.000 0.188 84 E C 0.341 176.947 176.600 0.010 0.000 1.061 84 E CA 0.508 56.910 56.400 0.004 0.000 0.933 84 E CB 0.349 30.044 29.700 -0.008 0.000 1.091 84 E HN 0.494 nan 8.360 nan 0.000 0.458 85 G N 1.340 110.152 108.800 0.020 0.000 2.179 85 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 85 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 85 G C 0.292 175.212 174.900 0.034 0.000 1.010 85 G CA 0.501 45.618 45.100 0.028 0.000 0.736 85 G HN 0.183 nan 8.290 nan 0.000 0.513 86 L N 0.133 121.373 121.223 0.029 0.000 3.011 86 L HA 0.782 5.122 4.340 -0.000 0.000 0.185 86 L C 2.014 178.933 176.870 0.080 0.000 1.457 86 L CA 0.426 55.284 54.840 0.030 0.000 1.482 86 L CB -0.763 41.283 42.059 -0.022 0.000 2.432 86 L HN 0.256 nan 8.230 nan 0.000 0.546 87 G N -0.961 107.900 108.800 0.102 0.000 2.794 87 G HA2 0.322 4.282 3.960 -0.000 0.000 0.249 87 G HA3 0.322 4.282 3.960 -0.000 0.000 0.249 87 G C -0.397 174.773 174.900 0.450 0.000 1.236 87 G CA 0.134 45.399 45.100 0.274 0.000 0.880 87 G HN 0.494 nan 8.290 nan 0.000 0.586 88 E N 0.000 120.483 120.200 0.472 0.000 2.725 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 88 E CA 0.000 56.500 56.400 0.167 0.000 0.976 88 E CB 0.000 29.770 29.700 0.117 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440