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 2nzv_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 0.000 177.576 177.584 -0.013 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 Q N -0.551 119.248 119.800 -0.003 0.000 2.433 3 Q HA 0.853 5.193 4.340 -0.000 0.000 0.279 3 Q C -0.954 175.060 176.000 0.025 0.000 1.105 3 Q CA -0.853 54.959 55.803 0.015 0.000 0.815 3 Q CB 1.987 30.735 28.738 0.017 0.000 1.403 3 Q HN 0.029 nan 8.270 nan 0.000 0.435 4 K N 0.738 121.181 120.400 0.071 0.000 2.652 4 K HA 0.404 4.724 4.320 -0.000 0.000 0.249 4 K C -1.526 175.168 176.600 0.158 0.000 0.986 4 K CA -0.148 56.182 56.287 0.072 0.000 0.867 4 K CB 2.028 34.614 32.500 0.143 0.000 1.201 4 K HN 0.803 nan 8.250 nan 0.000 0.450 5 T N 4.100 118.666 114.554 0.020 0.000 2.889 5 T HA 0.556 4.906 4.350 -0.000 0.000 0.291 5 T C -0.429 174.246 174.700 -0.041 0.000 0.995 5 T CA -0.024 62.127 62.100 0.087 0.000 1.092 5 T CB 0.253 69.137 68.868 0.028 0.000 0.954 5 T HN 0.261 nan 8.240 nan 0.000 0.506 6 F N 0.512 120.466 119.950 0.006 0.000 2.782 6 F HA 0.682 5.209 4.527 -0.000 0.000 0.366 6 F C 0.502 176.306 175.800 0.007 0.000 1.171 6 F CA -0.975 57.026 58.000 0.002 0.000 1.064 6 F CB 1.593 40.589 39.000 -0.008 0.000 1.449 6 F HN 0.505 nan 8.300 nan 0.000 0.520 7 T N -0.777 113.925 114.554 0.247 0.000 3.031 7 T HA 0.503 4.853 4.350 -0.000 0.000 0.305 7 T C -1.394 173.373 174.700 0.112 0.000 0.985 7 T CA -0.713 61.465 62.100 0.131 0.000 1.008 7 T CB 0.771 69.684 68.868 0.075 0.000 1.005 7 T HN 0.598 nan 8.240 nan 0.000 0.444 8 V N 4.593 124.541 119.914 0.057 0.000 2.488 8 V HA 0.528 4.648 4.120 -0.000 0.000 0.277 8 V C 0.879 176.976 176.094 0.005 0.000 1.046 8 V CA 0.446 62.750 62.300 0.007 0.000 0.986 8 V CB 0.969 32.755 31.823 -0.062 0.000 0.989 8 V HN 1.181 nan 8.190 nan 0.000 0.475 9 T N 3.636 118.193 114.554 0.007 0.000 3.182 9 T HA 0.507 4.857 4.350 -0.000 0.000 0.277 9 T C 0.326 175.023 174.700 -0.005 0.000 1.013 9 T CA 0.381 62.485 62.100 0.006 0.000 0.900 9 T CB 0.332 69.211 68.868 0.017 0.000 1.098 9 T HN 1.062 nan 8.240 nan 0.000 0.543 10 A N 1.386 124.193 122.820 -0.022 0.000 2.302 10 A HA 0.478 4.798 4.320 -0.000 0.000 0.295 10 A C 0.851 178.421 177.584 -0.023 0.000 1.235 10 A CA -0.550 51.471 52.037 -0.027 0.000 0.876 10 A CB 0.039 19.011 19.000 -0.047 0.000 1.133 10 A HN 0.237 nan 8.150 nan 0.000 0.533 11 D N 1.664 122.059 120.400 -0.008 0.000 2.203 11 D HA -0.151 4.488 4.640 -0.000 0.000 0.199 11 D C 1.769 178.075 176.300 0.010 0.000 0.997 11 D CA 2.349 56.350 54.000 0.002 0.000 0.863 11 D CB 0.077 40.881 40.800 0.007 0.000 0.928 11 D HN 0.488 nan 8.370 nan 0.000 0.458 12 S N -0.955 114.749 115.700 0.005 0.000 2.470 12 S HA 0.297 4.767 4.470 -0.000 0.000 0.225 12 S C 1.381 175.981 174.600 0.001 0.000 1.006 12 S CA 0.455 58.675 58.200 0.033 0.000 0.934 12 S CB 0.126 63.341 63.200 0.025 0.000 0.778 12 S HN 0.557 nan 8.310 nan 0.000 0.517 13 G N 1.818 110.564 108.800 -0.089 0.000 2.512 13 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 13 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 13 G C -0.228 174.478 174.900 -0.324 0.000 1.199 13 G CA -0.125 44.839 45.100 -0.225 0.000 0.941 13 G HN 0.395 nan 8.290 nan 0.000 0.569 14 I N 2.634 122.861 120.570 -0.572 0.000 2.661 14 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 14 I C 0.186 176.008 176.117 -0.491 0.000 1.189 14 I CA -0.513 60.528 61.300 -0.432 0.000 1.123 14 I CB 0.029 37.826 38.000 -0.340 0.000 1.709 14 I HN 0.382 nan 8.210 nan 0.000 0.566 15 H N 1.925 120.960 119.070 -0.059 0.000 3.024 15 H HA 0.714 5.270 4.556 -0.000 0.000 0.305 15 H C 0.729 176.036 175.328 -0.035 0.000 1.506 15 H CA -0.093 55.928 56.048 -0.044 0.000 1.324 15 H CB 0.879 30.618 29.762 -0.039 0.000 1.925 15 H HN 0.372 nan 8.280 nan 0.000 0.661 16 A N 0.334 123.232 122.820 0.131 0.000 5.896 16 A HA -0.369 3.951 4.320 -0.000 0.000 0.309 16 A C 1.881 179.481 177.584 0.027 0.000 1.873 16 A CA 1.967 54.037 52.037 0.054 0.000 0.760 16 A CB -1.184 17.842 19.000 0.044 0.000 1.279 16 A HN 0.860 nan 8.150 nan 0.000 0.399 17 R N 0.027 120.535 120.500 0.013 0.000 2.103 17 R HA -0.106 4.234 4.340 -0.000 0.000 0.242 17 R C -0.832 175.464 176.300 -0.007 0.000 1.142 17 R CA 2.118 58.219 56.100 0.002 0.000 0.960 17 R CB -1.108 29.192 30.300 -0.000 0.000 0.858 17 R HN 0.630 nan 8.270 nan 0.000 0.439 18 P HA -0.112 nan 4.420 nan 0.000 0.223 18 P C 0.362 177.637 177.300 -0.041 0.000 1.144 18 P CA 1.509 64.593 63.100 -0.027 0.000 0.783 18 P CB 0.162 31.844 31.700 -0.031 0.000 0.771 19 A N -1.290 121.510 122.820 -0.032 0.000 1.924 19 A HA -0.019 4.301 4.320 -0.000 0.000 0.211 19 A C 2.021 179.590 177.584 -0.025 0.000 1.198 19 A CA 1.337 53.348 52.037 -0.043 0.000 0.657 19 A CB -1.454 17.526 19.000 -0.033 0.000 0.852 19 A HN 0.113 nan 8.150 nan 0.000 0.454 20 T N -0.101 114.447 114.554 -0.010 0.000 2.929 20 T HA -0.100 4.250 4.350 -0.000 0.000 0.271 20 T C 1.793 176.487 174.700 -0.010 0.000 1.085 20 T CA 1.847 63.943 62.100 -0.006 0.000 1.125 20 T CB -0.414 68.453 68.868 -0.001 0.000 0.874 20 T HN 0.429 nan 8.240 nan 0.000 0.494 21 T N 1.910 116.454 114.554 -0.016 0.000 2.770 21 T HA 0.088 4.438 4.350 -0.000 0.000 0.263 21 T C 1.691 176.380 174.700 -0.017 0.000 1.039 21 T CA 0.489 62.579 62.100 -0.016 0.000 1.142 21 T CB -0.357 68.500 68.868 -0.019 0.000 0.868 21 T HN 0.129 nan 8.240 nan 0.000 0.435 22 L N 1.232 122.437 121.223 -0.030 0.000 2.456 22 L HA 0.091 4.431 4.340 -0.000 0.000 0.224 22 L C 1.873 178.733 176.870 -0.017 0.000 1.148 22 L CA 0.989 55.808 54.840 -0.035 0.000 0.825 22 L CB -0.169 41.847 42.059 -0.072 0.000 0.937 22 L HN 0.079 nan 8.230 nan 0.000 0.450 23 V N -1.932 117.976 119.914 -0.011 0.000 3.431 23 V HA -0.027 4.093 4.120 -0.000 0.000 0.253 23 V C 2.092 178.192 176.094 0.009 0.000 1.184 23 V CA 0.636 62.936 62.300 0.000 0.000 1.104 23 V CB 0.363 32.184 31.823 -0.002 0.000 0.799 23 V HN 0.388 nan 8.190 nan 0.000 0.462 24 Q N 0.378 120.180 119.800 0.002 0.000 2.331 24 Q HA 0.181 4.521 4.340 -0.000 0.000 0.203 24 Q C 1.653 177.654 176.000 0.001 0.000 0.944 24 Q CA 0.985 56.788 55.803 -0.001 0.000 0.892 24 Q CB 0.027 28.760 28.738 -0.008 0.000 0.983 24 Q HN 0.595 nan 8.270 nan 0.000 0.482 25 A N -1.005 121.825 122.820 0.016 0.000 2.640 25 A HA 0.566 4.886 4.320 -0.000 0.000 0.282 25 A C 0.850 178.508 177.584 0.124 0.000 1.357 25 A CA 0.546 52.606 52.037 0.040 0.000 0.946 25 A CB 0.008 19.034 19.000 0.044 0.000 1.065 25 A HN 0.305 nan 8.150 nan 0.000 0.541 26 A N -1.712 121.171 122.820 0.105 0.000 2.334 26 A HA 0.292 4.612 4.320 -0.000 0.000 0.184 26 A C 1.557 179.217 177.584 0.128 0.000 1.594 26 A CA 0.839 52.976 52.037 0.165 0.000 1.162 26 A CB -0.124 18.930 19.000 0.090 0.000 1.426 26 A HN 0.279 nan 8.150 nan 0.000 0.494 27 S N 0.744 116.480 115.700 0.059 0.000 2.603 27 S HA 0.028 4.498 4.470 -0.000 0.000 0.220 27 S C 1.691 176.294 174.600 0.006 0.000 0.967 27 S CA 0.353 58.573 58.200 0.033 0.000 0.920 27 S CB 0.046 63.253 63.200 0.012 0.000 0.773 27 S HN 0.424 nan 8.310 nan 0.000 0.529 28 K N 1.214 121.596 120.400 -0.030 0.000 1.991 28 K HA 0.127 4.446 4.320 -0.000 0.000 0.208 28 K C 0.615 177.126 176.600 -0.149 0.000 1.038 28 K CA 0.523 56.716 56.287 -0.156 0.000 0.943 28 K CB -0.712 31.588 32.500 -0.333 0.000 0.736 28 K HN 0.290 nan 8.250 nan 0.000 0.440 29 F N 2.100 122.049 119.950 -0.002 0.000 2.646 29 F HA -0.131 4.396 4.527 -0.000 0.000 0.321 29 F C 1.573 177.374 175.800 0.001 0.000 1.241 29 F CA 0.884 58.884 58.000 0.000 0.000 1.365 29 F CB 0.119 39.120 39.000 0.001 0.000 1.143 29 F HN 0.123 nan 8.300 nan 0.000 0.601 30 D N -1.159 119.377 120.400 0.227 0.000 2.503 30 D HA 0.143 4.783 4.640 -0.000 0.000 0.218 30 D C 0.528 176.883 176.300 0.092 0.000 1.183 30 D CA 0.263 54.334 54.000 0.117 0.000 0.827 30 D CB 0.352 41.200 40.800 0.078 0.000 1.034 30 D HN 0.337 nan 8.370 nan 0.000 0.510 31 S N -0.256 115.504 115.700 0.100 0.000 2.393 31 S HA 0.267 4.737 4.470 -0.000 0.000 0.255 31 S C -0.375 174.246 174.600 0.035 0.000 1.210 31 S CA -0.310 57.917 58.200 0.044 0.000 1.013 31 S CB 0.383 63.585 63.200 0.003 0.000 1.055 31 S HN 0.039 nan 8.310 nan 0.000 0.483 32 D N 0.327 120.735 120.400 0.013 0.000 2.469 32 D HA 0.515 5.155 4.640 -0.000 0.000 0.251 32 D C -1.325 174.975 176.300 0.000 0.000 1.173 32 D CA -0.205 53.802 54.000 0.012 0.000 0.882 32 D CB 0.626 41.432 40.800 0.010 0.000 1.129 32 D HN 0.092 nan 8.370 nan 0.000 0.549 33 I N 2.181 122.754 120.570 0.005 0.000 2.437 33 I HA 0.426 4.595 4.170 -0.000 0.000 0.298 33 I C 0.028 176.148 176.117 0.004 0.000 0.984 33 I CA -0.568 60.728 61.300 -0.006 0.000 1.214 33 I CB 1.006 38.999 38.000 -0.011 0.000 1.365 33 I HN 0.172 nan 8.210 nan 0.000 0.469 34 N N 4.331 123.033 118.700 0.004 0.000 2.277 34 N HA 0.541 5.281 4.740 -0.000 0.000 0.286 34 N C -1.648 173.872 175.510 0.016 0.000 1.140 34 N CA -0.612 52.445 53.050 0.012 0.000 0.799 34 N CB 2.753 41.249 38.487 0.015 0.000 1.596 34 N HN 0.362 nan 8.380 nan 0.000 0.473 35 L N 0.616 121.852 121.223 0.022 0.000 2.325 35 L HA 0.526 4.866 4.340 -0.000 0.000 0.278 35 L C -0.207 176.699 176.870 0.059 0.000 1.023 35 L CA -0.098 54.761 54.840 0.032 0.000 0.811 35 L CB 1.219 43.287 42.059 0.015 0.000 1.249 35 L HN 0.457 nan 8.230 nan 0.000 0.431 36 E N 4.951 125.201 120.200 0.083 0.000 2.279 36 E HA 0.209 4.559 4.350 -0.000 0.000 0.252 36 E C -2.122 174.581 176.600 0.172 0.000 0.894 36 E CA -0.375 56.084 56.400 0.098 0.000 0.785 36 E CB 1.130 30.867 29.700 0.062 0.000 1.237 36 E HN 0.615 nan 8.360 nan 0.000 0.418 37 F N 4.639 124.592 119.950 0.006 0.000 2.482 37 F HA 0.261 4.788 4.527 -0.000 0.000 0.331 37 F C 0.803 176.608 175.800 0.008 0.000 1.115 37 F CA -0.575 57.429 58.000 0.007 0.000 0.955 37 F CB 0.866 39.867 39.000 0.002 0.000 1.136 37 F HN 0.598 nan 8.300 nan 0.000 0.452 38 N N 4.113 122.434 118.700 -0.632 0.000 2.708 38 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 38 N C 0.576 175.926 175.510 -0.266 0.000 1.097 38 N CA 1.441 54.130 53.050 -0.601 0.000 0.710 38 N CB -1.077 36.830 38.487 -0.968 0.000 1.032 38 N HN 1.401 nan 8.380 nan 0.000 0.551 39 G N -1.400 107.318 108.800 -0.136 0.000 2.143 39 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.248 39 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.248 39 G C -0.186 174.687 174.900 -0.045 0.000 0.991 39 G CA 0.757 45.815 45.100 -0.069 0.000 0.689 39 G HN 0.606 nan 8.290 nan 0.000 0.522 40 K N 0.421 120.801 120.400 -0.034 0.000 2.182 40 K HA 0.638 4.958 4.320 -0.000 0.000 0.262 40 K C -0.600 176.022 176.600 0.037 0.000 0.957 40 K CA -0.451 55.837 56.287 0.003 0.000 0.842 40 K CB 1.812 34.321 32.500 0.014 0.000 1.099 40 K HN 0.075 nan 8.250 nan 0.000 0.438 41 T N 1.688 116.261 114.554 0.031 0.000 2.840 41 T HA 0.464 4.814 4.350 -0.000 0.000 0.287 41 T C -0.887 173.833 174.700 0.032 0.000 0.991 41 T CA -0.659 61.462 62.100 0.035 0.000 0.964 41 T CB 1.295 70.178 68.868 0.025 0.000 0.954 41 T HN 0.211 nan 8.240 nan 0.000 0.438 42 V N 2.592 122.528 119.914 0.036 0.000 3.049 42 V HA 0.453 4.573 4.120 -0.000 0.000 0.309 42 V C -0.135 175.974 176.094 0.025 0.000 1.148 42 V CA -1.336 60.981 62.300 0.029 0.000 0.990 42 V CB 2.344 34.187 31.823 0.033 0.000 1.039 42 V HN 0.878 nan 8.190 nan 0.000 0.430 43 N N 3.019 121.732 118.700 0.021 0.000 2.355 43 N HA -0.072 4.668 4.740 -0.000 0.000 0.282 43 N C 0.917 176.436 175.510 0.016 0.000 1.374 43 N CA 0.201 53.262 53.050 0.018 0.000 0.929 43 N CB 0.213 38.711 38.487 0.017 0.000 1.278 43 N HN 0.758 nan 8.380 nan 0.000 0.491 44 L N 2.204 123.435 121.223 0.013 0.000 2.551 44 L HA -0.082 4.257 4.340 -0.000 0.000 0.230 44 L C 0.108 176.984 176.870 0.010 0.000 1.163 44 L CA 1.418 56.262 54.840 0.006 0.000 0.826 44 L CB -0.472 41.586 42.059 -0.001 0.000 0.943 44 L HN 0.550 nan 8.230 nan 0.000 0.452 48 M N 0.671 120.281 119.600 0.016 0.000 2.337 48 M HA -0.091 4.389 4.480 -0.000 0.000 0.261 48 M C 1.854 178.168 176.300 0.024 0.000 1.067 48 M CA 2.034 57.346 55.300 0.019 0.000 1.074 48 M CB -0.722 31.888 32.600 0.016 0.000 1.395 48 M HN 0.540 nan 8.290 nan 0.000 0.431 49 G N -0.266 108.548 108.800 0.022 0.000 2.395 49 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.214 49 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.214 49 G C 1.410 176.327 174.900 0.029 0.000 1.177 49 G CA 0.476 45.592 45.100 0.026 0.000 0.794 49 G HN 0.351 nan 8.290 nan 0.000 0.532 50 V N 1.313 121.238 119.914 0.018 0.000 2.591 50 V HA -0.003 4.117 4.120 -0.000 0.000 0.249 50 V C 2.704 178.810 176.094 0.020 0.000 1.053 50 V CA 1.131 63.434 62.300 0.006 0.000 1.068 50 V CB -0.285 31.530 31.823 -0.014 0.000 0.689 50 V HN 0.284 nan 8.190 nan 0.000 0.462 51 M N 0.887 120.510 119.600 0.038 0.000 2.506 51 M HA -0.012 4.468 4.480 -0.000 0.000 0.260 51 M C 2.317 178.657 176.300 0.066 0.000 1.104 51 M CA 1.415 56.755 55.300 0.068 0.000 1.112 51 M CB -0.586 32.044 32.600 0.050 0.000 1.401 51 M HN 0.625 nan 8.290 nan 0.000 0.473 52 S N 0.432 116.164 115.700 0.054 0.000 2.425 52 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 52 S C 1.860 176.508 174.600 0.080 0.000 1.024 52 S CA 0.306 58.540 58.200 0.056 0.000 0.951 52 S CB -0.561 62.667 63.200 0.046 0.000 0.796 52 S HN 0.397 nan 8.310 nan 0.000 0.498 53 L N 1.532 122.808 121.223 0.088 0.000 1.994 53 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 53 L C 1.625 178.577 176.870 0.136 0.000 1.071 53 L CA 1.088 56.010 54.840 0.136 0.000 0.745 53 L CB -1.125 41.007 42.059 0.122 0.000 0.892 53 L HN 0.653 nan 8.230 nan 0.000 0.431 54 G N 1.088 109.942 108.800 0.091 0.000 2.473 54 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.289 54 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.289 54 G C -0.167 174.693 174.900 -0.066 0.000 1.084 54 G CA -0.457 44.734 45.100 0.153 0.000 1.215 54 G HN 0.131 nan 8.290 nan 0.000 0.527 55 I N 2.590 122.960 120.570 -0.334 0.000 2.329 55 I HA 0.097 4.267 4.170 -0.000 0.000 0.295 55 I C 1.546 177.422 176.117 -0.403 0.000 1.109 55 I CA -0.260 60.648 61.300 -0.654 0.000 1.297 55 I CB -0.263 37.339 38.000 -0.663 0.000 1.433 55 I HN 0.696 nan 8.210 nan 0.000 0.509 56 Q N 6.985 126.644 119.800 -0.234 0.000 2.604 56 Q HA 0.138 4.478 4.340 -0.000 0.000 0.223 56 Q C 0.078 176.015 176.000 -0.104 0.000 1.169 56 Q CA -0.195 55.564 55.803 -0.074 0.000 1.059 56 Q CB 0.577 29.325 28.738 0.017 0.000 2.962 56 Q HN 0.517 nan 8.270 nan 0.000 0.553 57 K N -1.114 119.265 120.400 -0.035 0.000 2.207 57 K HA 0.397 4.717 4.320 -0.000 0.000 0.255 57 K C -0.160 176.440 176.600 0.000 0.000 0.941 57 K CA 0.176 56.447 56.287 -0.028 0.000 0.825 57 K CB 1.118 33.613 32.500 -0.008 0.000 1.119 57 K HN 0.839 nan 8.250 nan 0.000 0.430 58 G N 1.334 110.136 108.800 0.004 0.000 2.176 58 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 58 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 58 G C -0.260 174.674 174.900 0.057 0.000 1.024 58 G CA 0.242 45.360 45.100 0.030 0.000 0.755 58 G HN 0.769 nan 8.290 nan 0.000 0.507 59 A N 0.736 123.583 122.820 0.045 0.000 2.258 59 A HA 0.806 5.126 4.320 -0.000 0.000 0.316 59 A C 0.706 178.366 177.584 0.127 0.000 1.279 59 A CA 0.558 52.670 52.037 0.124 0.000 0.876 59 A CB 0.508 19.532 19.000 0.039 0.000 1.170 59 A HN 1.620 nan 8.150 nan 0.000 0.520 60 T N 1.204 115.864 114.554 0.177 0.000 2.870 60 T HA 0.521 4.871 4.350 -0.000 0.000 0.300 60 T C 0.119 174.945 174.700 0.211 0.000 0.989 60 T CA -0.070 62.125 62.100 0.158 0.000 1.139 60 T CB -0.267 68.672 68.868 0.118 0.000 0.920 60 T HN 0.845 nan 8.240 nan 0.000 0.537 61 I N -0.732 119.947 120.570 0.181 0.000 2.769 61 I HA 0.646 4.816 4.170 -0.000 0.000 0.298 61 I C -0.855 175.367 176.117 0.175 0.000 1.128 61 I CA -1.168 60.237 61.300 0.175 0.000 1.031 61 I CB 2.626 40.678 38.000 0.086 0.000 1.235 61 I HN 0.446 nan 8.210 nan 0.000 0.423 62 T N 5.553 120.191 114.554 0.140 0.000 2.792 62 T HA 0.608 4.958 4.350 -0.000 0.000 0.280 62 T C -0.352 174.405 174.700 0.096 0.000 0.990 62 T CA -0.223 61.954 62.100 0.128 0.000 0.960 62 T CB 1.309 70.230 68.868 0.088 0.000 0.939 62 T HN 0.341 nan 8.240 nan 0.000 0.439 63 I N 3.014 123.651 120.570 0.112 0.000 2.297 63 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 63 I C 0.382 176.524 176.117 0.042 0.000 1.033 63 I CA 0.025 61.358 61.300 0.055 0.000 1.253 63 I CB 1.052 39.076 38.000 0.040 0.000 1.396 63 I HN 0.482 nan 8.210 nan 0.000 0.476 64 S N 5.376 121.089 115.700 0.020 0.000 2.438 64 S HA 0.801 5.271 4.470 -0.000 0.000 0.316 64 S C -0.061 174.532 174.600 -0.011 0.000 1.084 64 S CA -0.679 57.526 58.200 0.008 0.000 1.107 64 S CB 1.304 64.512 63.200 0.013 0.000 0.981 64 S HN 0.678 nan 8.310 nan 0.000 0.466 65 A N 3.321 126.125 122.820 -0.027 0.000 2.303 65 A HA 0.729 5.049 4.320 -0.000 0.000 0.320 65 A C -0.424 177.140 177.584 -0.034 0.000 1.192 65 A CA -0.678 51.330 52.037 -0.048 0.000 0.821 65 A CB 0.673 19.614 19.000 -0.098 0.000 1.188 65 A HN 0.609 nan 8.150 nan 0.000 0.492 66 E N 1.819 122.005 120.200 -0.023 0.000 2.460 66 E HA 0.553 4.903 4.350 -0.000 0.000 0.249 66 E C -0.097 176.499 176.600 -0.006 0.000 0.962 66 E CA -0.004 56.388 56.400 -0.013 0.000 0.787 66 E CB 1.507 31.204 29.700 -0.005 0.000 1.341 66 E HN 1.067 nan 8.360 nan 0.000 0.407 67 G N 0.007 108.802 108.800 -0.007 0.000 2.490 67 G HA2 0.120 4.080 3.960 -0.000 0.000 0.308 67 G HA3 0.120 4.080 3.960 -0.000 0.000 0.308 67 G C 0.244 175.149 174.900 0.008 0.000 1.286 67 G CA -0.107 44.996 45.100 0.005 0.000 0.825 67 G HN 0.178 nan 8.290 nan 0.000 0.479 68 S N -0.654 115.058 115.700 0.019 0.000 2.660 68 S HA 0.136 4.606 4.470 -0.000 0.000 0.228 68 S C 0.366 174.984 174.600 0.030 0.000 0.966 68 S CA 1.337 59.551 58.200 0.023 0.000 0.940 68 S CB -0.174 63.042 63.200 0.027 0.000 0.773 68 S HN 0.867 nan 8.310 nan 0.000 0.535 69 D N -0.355 120.061 120.400 0.027 0.000 3.453 69 D HA 0.114 4.754 4.640 -0.000 0.000 0.312 69 D C 0.179 176.454 176.300 -0.041 0.000 1.349 69 D CA -0.344 53.675 54.000 0.032 0.000 0.739 69 D CB -0.407 40.462 40.800 0.114 0.000 1.312 69 D HN 0.309 nan 8.370 nan 0.000 0.628 70 E N 0.998 121.165 120.200 -0.055 0.000 2.012 70 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 70 E C 2.181 178.698 176.600 -0.137 0.000 1.007 70 E CA 1.690 58.031 56.400 -0.098 0.000 0.816 70 E CB -0.045 29.621 29.700 -0.056 0.000 0.762 70 E HN 0.398 nan 8.360 nan 0.000 0.451 71 A N 1.836 124.609 122.820 -0.079 0.000 1.927 71 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 71 A C 1.693 179.221 177.584 -0.094 0.000 1.185 71 A CA 2.470 54.468 52.037 -0.067 0.000 0.639 71 A CB -0.850 18.134 19.000 -0.027 0.000 0.820 71 A HN 0.211 nan 8.150 nan 0.000 0.451 72 D N -0.143 120.206 120.400 -0.085 0.000 2.144 72 D HA 0.061 4.701 4.640 -0.000 0.000 0.199 72 D C 2.171 178.217 176.300 -0.423 0.000 0.984 72 D CA 1.471 55.455 54.000 -0.028 0.000 0.834 72 D CB -0.212 40.699 40.800 0.184 0.000 0.955 72 D HN 0.496 nan 8.370 nan 0.000 0.465 73 A N 0.571 122.828 122.820 -0.938 0.000 1.840 73 A HA -0.055 4.264 4.320 -0.000 0.000 0.214 73 A C 1.983 179.162 177.584 -0.675 0.000 1.198 73 A CA 0.710 51.737 52.037 -1.683 0.000 0.608 73 A CB -0.967 17.394 19.000 -1.066 0.000 0.839 73 A HN 0.223 nan 8.150 nan 0.000 0.443 74 L N -0.570 120.447 121.223 -0.343 0.000 2.447 74 L HA -0.084 4.256 4.340 -0.000 0.000 0.225 74 L C 2.382 179.218 176.870 -0.056 0.000 1.148 74 L CA 1.502 56.260 54.840 -0.136 0.000 0.808 74 L CB -0.334 41.681 42.059 -0.072 0.000 0.928 74 L HN 0.406 nan 8.230 nan 0.000 0.448 75 A N -1.317 121.454 122.820 -0.083 0.000 1.887 75 A HA 0.214 4.534 4.320 -0.000 0.000 0.210 75 A C 2.360 179.979 177.584 0.059 0.000 1.221 75 A CA 0.778 52.820 52.037 0.009 0.000 0.635 75 A CB -0.896 18.116 19.000 0.019 0.000 0.881 75 A HN 0.376 nan 8.150 nan 0.000 0.456 76 A N -0.144 122.739 122.820 0.104 0.000 1.969 76 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 76 A C 2.084 179.752 177.584 0.141 0.000 1.169 76 A CA 1.277 53.435 52.037 0.201 0.000 0.635 76 A CB -0.609 18.679 19.000 0.479 0.000 0.810 76 A HN 0.453 nan 8.150 nan 0.000 0.445 77 L N -0.711 120.560 121.223 0.080 0.000 2.141 77 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 77 L C 2.530 179.389 176.870 -0.018 0.000 1.094 77 L CA 1.340 56.192 54.840 0.020 0.000 0.763 77 L CB -0.558 41.476 42.059 -0.043 0.000 0.908 77 L HN 0.487 nan 8.230 nan 0.000 0.437 78 E N 0.042 120.278 120.200 0.061 0.000 2.077 78 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 78 E C 1.656 178.309 176.600 0.088 0.000 0.989 78 E CA 1.171 57.661 56.400 0.150 0.000 0.800 78 E CB -0.017 29.831 29.700 0.247 0.000 0.746 78 E HN 0.526 nan 8.360 nan 0.000 0.452 79 D N 0.347 120.791 120.400 0.073 0.000 2.078 79 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 79 D C 1.991 178.308 176.300 0.028 0.000 0.990 79 D CA 1.432 55.465 54.000 0.055 0.000 0.827 79 D CB -0.414 40.421 40.800 0.060 0.000 0.975 79 D HN 0.096 nan 8.370 nan 0.000 0.451 80 T N 1.423 115.990 114.554 0.022 0.000 2.778 80 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 80 T C 1.924 176.599 174.700 -0.042 0.000 1.050 80 T CA 1.287 63.384 62.100 -0.004 0.000 1.137 80 T CB -0.165 68.706 68.868 0.005 0.000 0.860 80 T HN 0.162 nan 8.240 nan 0.000 0.468 81 M N 1.606 121.159 119.600 -0.078 0.000 2.081 81 M HA -0.097 4.382 4.480 -0.000 0.000 0.261 81 M C 2.417 178.685 176.300 -0.052 0.000 1.075 81 M CA 1.900 57.123 55.300 -0.129 0.000 1.133 81 M CB -0.136 32.284 32.600 -0.300 0.000 1.330 81 M HN 0.270 nan 8.290 nan 0.000 0.414 82 S N -0.864 114.838 115.700 0.003 0.000 2.481 82 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 82 S C 1.731 176.339 174.600 0.013 0.000 0.996 82 S CA 0.843 59.060 58.200 0.028 0.000 0.942 82 S CB -0.351 62.886 63.200 0.061 0.000 0.768 82 S HN 0.381 nan 8.310 nan 0.000 0.520 83 K N 0.980 121.384 120.400 0.006 0.000 2.365 83 K HA 0.196 4.516 4.320 -0.000 0.000 0.197 83 K C 1.595 178.192 176.600 -0.005 0.000 1.042 83 K CA 0.634 56.924 56.287 0.004 0.000 0.987 83 K CB 0.106 32.609 32.500 0.006 0.000 0.779 83 K HN 0.282 nan 8.250 nan 0.000 0.484 84 E N -1.203 118.988 120.200 -0.015 0.000 2.489 84 E HA 0.163 4.513 4.350 -0.000 0.000 0.204 84 E C 0.486 177.073 176.600 -0.022 0.000 1.006 84 E CA 0.516 56.903 56.400 -0.022 0.000 0.936 84 E CB 0.859 30.537 29.700 -0.036 0.000 1.002 84 E HN 0.240 nan 8.360 nan 0.000 0.488 85 G N 2.109 110.899 108.800 -0.016 0.000 2.225 85 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 85 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 85 G C 0.705 175.592 174.900 -0.022 0.000 1.060 85 G CA 0.746 45.840 45.100 -0.011 0.000 0.833 85 G HN 0.230 nan 8.290 nan 0.000 0.498 86 L N -0.331 120.868 121.223 -0.040 0.000 2.140 86 L HA 0.489 4.829 4.340 -0.000 0.000 0.201 86 L C 2.121 178.968 176.870 -0.038 0.000 1.191 86 L CA 1.083 55.885 54.840 -0.063 0.000 0.825 86 L CB -0.803 41.189 42.059 -0.112 0.000 0.970 86 L HN 0.372 nan 8.230 nan 0.000 0.477 87 G N -1.310 107.467 108.800 -0.037 0.000 2.642 87 G HA2 0.518 4.478 3.960 -0.000 0.000 0.291 87 G HA3 0.518 4.478 3.960 -0.000 0.000 0.291 87 G C -1.299 173.697 174.900 0.159 0.000 1.345 87 G CA -0.129 45.006 45.100 0.058 0.000 1.043 87 G HN 0.294 nan 8.290 nan 0.000 0.528 88 E N 0.000 120.350 120.200 0.251 0.000 2.725 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 88 E CA 0.000 56.519 56.400 0.198 0.000 0.976 88 E CB 0.000 29.754 29.700 0.091 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440