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 3e6z_1_X DATA FIRST_RESID 9 DATA SEQUENCE MEAQPQVISA TGVVKGIDLE SKKITIHHDP IAAVNAPEMT MRFTITPQTK DATA SEQUENCE MSEIKTGDKV AFNFVQQGNL SLLQDIKVSQ 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.297 176.300 -0.005 0.000 1.140 9 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 9 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 10 E N 0.449 120.645 120.200 -0.007 0.000 2.230 10 E HA 0.460 4.793 4.350 -0.028 0.000 0.261 10 E C -1.706 174.888 176.600 -0.011 0.000 1.392 10 E CA -0.248 56.147 56.400 -0.009 0.000 0.914 10 E CB 0.150 29.845 29.700 -0.008 0.000 1.495 10 E HN 0.897 nan 8.360 nan 0.000 0.426 11 A N 0.703 123.515 122.820 -0.014 0.000 2.462 11 A HA 0.426 4.730 4.320 -0.028 0.000 0.243 11 A C -0.140 177.433 177.584 -0.019 0.000 1.076 11 A CA -0.059 51.967 52.037 -0.018 0.000 0.773 11 A CB 0.212 19.200 19.000 -0.021 0.000 1.010 11 A HN 0.335 nan 8.150 nan 0.000 0.493 12 Q N 1.505 121.292 119.800 -0.021 0.000 2.331 12 Q HA 0.406 4.730 4.340 -0.028 0.000 0.267 12 Q C -2.581 173.398 176.000 -0.035 0.000 1.006 12 Q CA -2.084 53.705 55.803 -0.023 0.000 0.818 12 Q CB 1.489 30.217 28.738 -0.016 0.000 1.276 12 Q HN 0.439 nan 8.270 nan 0.000 0.450 13 P HA -0.003 nan 4.420 nan 0.000 0.263 13 P C 0.163 177.420 177.300 -0.071 0.000 1.195 13 P CA 0.295 63.354 63.100 -0.069 0.000 0.762 13 P CB 0.885 32.537 31.700 -0.080 0.000 0.799 14 Q N 2.868 122.621 119.800 -0.079 0.000 2.389 14 Q HA 0.122 4.445 4.340 -0.028 0.000 0.198 14 Q C 0.023 175.958 176.000 -0.108 0.000 0.967 14 Q CA 1.200 56.961 55.803 -0.070 0.000 0.863 14 Q CB -0.111 28.598 28.738 -0.049 0.000 0.987 14 Q HN 0.240 nan 8.270 nan 0.000 0.557 15 V N 2.396 122.231 119.914 -0.130 0.000 2.407 15 V HA 0.352 4.456 4.120 -0.028 0.000 0.278 15 V C -0.058 175.860 176.094 -0.293 0.000 1.037 15 V CA -0.397 61.792 62.300 -0.185 0.000 0.900 15 V CB 1.223 32.971 31.823 -0.125 0.000 0.983 15 V HN 0.191 nan 8.190 nan 0.000 0.459 16 I N 3.809 124.054 120.570 -0.542 0.000 2.336 16 I HA 0.329 4.482 4.170 -0.028 0.000 0.292 16 I C 0.456 176.176 176.117 -0.663 0.000 0.991 16 I CA 0.154 61.037 61.300 -0.695 0.000 1.227 16 I CB 1.654 39.000 38.000 -1.090 0.000 1.366 16 I HN 0.543 nan 8.210 nan 0.000 0.466 17 S N 4.673 120.126 115.700 -0.413 0.000 2.508 17 S HA 0.860 5.313 4.470 -0.028 0.000 0.284 17 S C -0.388 173.969 174.600 -0.406 0.000 1.192 17 S CA -0.325 57.662 58.200 -0.355 0.000 1.070 17 S CB 1.024 64.084 63.200 -0.233 0.000 1.004 17 S HN 0.742 nan 8.310 nan 0.000 0.493 18 A N 2.645 125.105 122.820 -0.601 0.000 2.602 18 A HA 0.843 5.146 4.320 -0.028 0.000 0.290 18 A C -0.391 176.823 177.584 -0.618 0.000 1.114 18 A CA -0.714 50.940 52.037 -0.639 0.000 0.683 18 A CB 1.253 19.769 19.000 -0.807 0.000 1.281 18 A HN 0.863 nan 8.150 nan 0.000 0.416 19 T N -1.927 112.480 114.554 -0.245 0.000 2.916 19 T HA 0.946 5.279 4.350 -0.028 0.000 0.292 19 T C 0.143 174.980 174.700 0.228 0.000 1.064 19 T CA -0.090 62.025 62.100 0.024 0.000 1.011 19 T CB 1.781 70.660 68.868 0.018 0.000 1.152 19 T HN 2.415 nan 8.240 nan 0.000 0.510 20 G N -0.429 108.538 108.800 0.279 0.000 2.348 20 G HA2 0.517 4.460 3.960 -0.028 0.000 0.296 20 G HA3 0.517 4.460 3.960 -0.028 0.000 0.296 20 G C -2.019 172.968 174.900 0.144 0.000 1.258 20 G CA -0.430 44.808 45.100 0.230 0.000 0.868 20 G HN 0.979 nan 8.290 nan 0.000 0.488 21 V N 0.300 120.288 119.914 0.123 0.000 2.588 21 V HA 0.522 4.626 4.120 -0.028 0.000 0.304 21 V C 0.189 176.311 176.094 0.047 0.000 1.042 21 V CA -0.723 61.627 62.300 0.082 0.000 0.877 21 V CB 1.638 33.521 31.823 0.100 0.000 0.996 21 V HN 0.681 nan 8.190 nan 0.000 0.425 22 V N 5.894 125.809 119.914 0.003 0.000 2.521 22 V HA 0.196 4.299 4.120 -0.028 0.000 0.286 22 V C 1.077 177.174 176.094 0.004 0.000 1.034 22 V CA 0.025 62.310 62.300 -0.024 0.000 1.045 22 V CB 0.929 32.728 31.823 -0.041 0.000 0.974 22 V HN 0.850 nan 8.190 nan 0.000 0.480 23 K N 3.045 123.452 120.400 0.011 0.000 2.350 23 K HA 0.314 4.617 4.320 -0.028 0.000 0.196 23 K C 0.683 177.282 176.600 -0.001 0.000 1.084 23 K CA 0.750 57.043 56.287 0.010 0.000 0.967 23 K CB 1.136 33.646 32.500 0.017 0.000 0.950 23 K HN 0.798 nan 8.250 nan 0.000 0.512 24 G N 0.687 109.484 108.800 -0.004 0.000 2.742 24 G HA2 0.630 4.573 3.960 -0.028 0.000 0.296 24 G HA3 0.630 4.573 3.960 -0.028 0.000 0.296 24 G C -1.470 173.423 174.900 -0.011 0.000 1.436 24 G CA -0.603 44.492 45.100 -0.007 0.000 0.928 24 G HN -0.020 nan 8.290 nan 0.000 0.520 25 I N 1.433 121.997 120.570 -0.011 0.000 2.468 25 I HA 0.319 4.473 4.170 -0.028 0.000 0.285 25 I C -1.530 174.582 176.117 -0.009 0.000 1.039 25 I CA -0.642 60.651 61.300 -0.012 0.000 1.074 25 I CB 2.522 40.514 38.000 -0.014 0.000 1.228 25 I HN 0.342 nan 8.210 nan 0.000 0.436 26 D N 7.296 127.692 120.400 -0.007 0.000 2.454 26 D HA 0.315 4.938 4.640 -0.028 0.000 0.247 26 D C 0.342 176.640 176.300 -0.004 0.000 1.129 26 D CA -0.328 53.668 54.000 -0.006 0.000 0.877 26 D CB 1.435 42.230 40.800 -0.008 0.000 1.082 26 D HN 0.465 nan 8.370 nan 0.000 0.537 27 L N 2.562 123.784 121.223 -0.003 0.000 2.599 27 L HA 0.133 4.456 4.340 -0.028 0.000 0.230 27 L C 1.883 178.753 176.870 -0.000 0.000 1.141 27 L CA 0.255 55.094 54.840 -0.001 0.000 0.877 27 L CB 0.112 42.171 42.059 -0.001 0.000 1.009 27 L HN 0.451 nan 8.230 nan 0.000 0.447 28 E N 0.352 120.551 120.200 -0.002 0.000 2.127 28 E HA -0.116 4.217 4.350 -0.028 0.000 0.191 28 E C 2.054 178.653 176.600 -0.002 0.000 0.964 28 E CA 1.026 57.425 56.400 -0.002 0.000 0.832 28 E CB 0.323 30.022 29.700 -0.003 0.000 0.790 28 E HN 0.409 nan 8.360 nan 0.000 0.465 29 S N -0.092 115.606 115.700 -0.003 0.000 2.548 29 S HA 0.099 4.552 4.470 -0.028 0.000 0.215 29 S C 0.405 175.004 174.600 -0.002 0.000 0.976 29 S CA -0.166 58.032 58.200 -0.004 0.000 0.908 29 S CB 0.279 63.474 63.200 -0.008 0.000 0.781 29 S HN 0.088 nan 8.310 nan 0.000 0.519 30 K N 0.883 121.284 120.400 0.001 0.000 3.162 30 K HA -0.076 4.227 4.320 -0.028 0.000 0.268 30 K C -1.144 175.460 176.600 0.007 0.000 1.062 30 K CA 0.750 57.040 56.287 0.006 0.000 0.769 30 K CB -1.700 30.806 32.500 0.010 0.000 1.274 30 K HN 0.454 nan 8.250 nan 0.000 0.478 31 K N 0.479 120.879 120.400 0.001 0.000 2.426 31 K HA 0.516 4.819 4.320 -0.028 0.000 0.254 31 K C 0.320 176.922 176.600 0.002 0.000 0.936 31 K CA -0.630 55.656 56.287 -0.001 0.000 0.801 31 K CB 1.752 34.242 32.500 -0.017 0.000 1.139 31 K HN 0.111 nan 8.250 nan 0.000 0.424 32 I N 2.141 122.722 120.570 0.018 0.000 2.362 32 I HA 0.180 4.333 4.170 -0.028 0.000 0.289 32 I C -0.022 176.124 176.117 0.048 0.000 0.994 32 I CA -0.604 60.702 61.300 0.009 0.000 1.158 32 I CB 1.846 39.830 38.000 -0.028 0.000 1.315 32 I HN 0.309 nan 8.210 nan 0.000 0.451 33 T N 7.484 122.053 114.554 0.025 0.000 2.743 33 T HA 0.562 4.896 4.350 -0.028 0.000 0.293 33 T C -0.053 174.685 174.700 0.063 0.000 0.945 33 T CA -0.080 62.047 62.100 0.045 0.000 1.030 33 T CB 0.406 69.282 68.868 0.013 0.000 0.912 33 T HN 0.284 nan 8.240 nan 0.000 0.483 34 I N 2.610 123.267 120.570 0.146 0.000 2.498 34 I HA 0.260 4.414 4.170 -0.028 0.000 0.290 34 I C -0.390 175.843 176.117 0.193 0.000 1.032 34 I CA -1.012 60.343 61.300 0.091 0.000 1.073 34 I CB 1.930 39.819 38.000 -0.185 0.000 1.251 34 I HN 0.601 nan 8.210 nan 0.000 0.426 35 H N 5.475 124.581 119.070 0.062 0.000 2.741 35 H HA 0.308 4.849 4.556 -0.025 0.000 0.282 35 H C -0.458 174.938 175.328 0.114 0.000 1.122 35 H CA -0.483 55.589 56.048 0.041 0.000 1.293 35 H CB 0.066 29.833 29.762 0.008 0.000 1.415 35 H HN 0.553 nan 8.280 nan 0.000 0.472 36 H N 1.987 120.971 119.070 -0.142 0.000 2.511 36 H HA 0.284 4.828 4.556 -0.020 0.000 0.346 36 H C -0.287 174.954 175.328 -0.145 0.000 1.128 36 H CA -0.999 55.049 56.048 -0.000 0.000 1.342 36 H CB 0.599 30.493 29.762 0.220 0.000 1.470 36 H HN 0.437 nan 8.280 nan 0.000 0.546 37 D N 3.211 123.711 120.400 0.166 0.000 2.361 37 D HA 0.088 4.712 4.640 -0.028 0.000 0.239 37 D C -2.127 174.290 176.300 0.195 0.000 1.200 37 D CA -1.198 52.866 54.000 0.107 0.000 0.915 37 D CB 0.110 40.955 40.800 0.075 0.000 1.170 37 D HN 0.499 nan 8.370 nan 0.000 0.444 38 P HA 0.058 nan 4.420 nan 0.000 0.266 38 P C -0.418 176.923 177.300 0.068 0.000 1.193 38 P CA 0.413 63.583 63.100 0.117 0.000 0.770 38 P CB 0.392 32.131 31.700 0.064 0.000 0.836 39 I N 1.691 122.292 120.570 0.052 0.000 2.390 39 I HA 0.255 4.408 4.170 -0.028 0.000 0.283 39 I C 1.288 177.393 176.117 -0.020 0.000 1.016 39 I CA -0.581 60.699 61.300 -0.034 0.000 1.151 39 I CB 1.455 39.394 38.000 -0.103 0.000 1.293 39 I HN 0.348 nan 8.210 nan 0.000 0.458 40 A N 5.151 127.954 122.820 -0.029 0.000 1.883 40 A HA -0.184 4.119 4.320 -0.028 0.000 0.217 40 A C 2.412 179.978 177.584 -0.029 0.000 1.186 40 A CA 2.143 54.167 52.037 -0.022 0.000 0.624 40 A CB -0.357 18.628 19.000 -0.027 0.000 0.822 40 A HN 0.796 nan 8.150 nan 0.000 0.444 41 A N -0.466 122.323 122.820 -0.052 0.000 2.019 41 A HA 0.056 4.359 4.320 -0.028 0.000 0.219 41 A C 1.884 179.443 177.584 -0.041 0.000 1.164 41 A CA 1.988 53.992 52.037 -0.056 0.000 0.644 41 A CB -0.743 18.205 19.000 -0.087 0.000 0.805 41 A HN 1.254 nan 8.150 nan 0.000 0.449 42 V N -5.093 114.803 119.914 -0.030 0.000 3.319 42 V HA 0.253 4.356 4.120 -0.028 0.000 0.317 42 V C 0.037 176.141 176.094 0.016 0.000 1.411 42 V CA -0.071 62.225 62.300 -0.006 0.000 1.112 42 V CB -1.020 30.805 31.823 0.005 0.000 1.031 42 V HN 0.459 nan 8.190 nan 0.000 0.448 43 N N 1.436 120.144 118.700 0.013 0.000 2.714 43 N HA -0.173 4.550 4.740 -0.028 0.000 0.253 43 N C 0.215 175.754 175.510 0.049 0.000 1.024 43 N CA 1.191 54.256 53.050 0.025 0.000 0.726 43 N CB -0.965 37.533 38.487 0.020 0.000 0.908 43 N HN 1.056 nan 8.380 nan 0.000 0.542 44 A N 0.337 123.198 122.820 0.068 0.000 2.312 44 A HA 0.749 5.053 4.320 -0.028 0.000 0.326 44 A C -1.766 175.898 177.584 0.134 0.000 1.172 44 A CA -1.172 50.940 52.037 0.126 0.000 0.821 44 A CB 1.467 20.582 19.000 0.193 0.000 1.166 44 A HN 0.069 nan 8.150 nan 0.000 0.493 45 P HA 0.317 nan 4.420 nan 0.000 0.293 45 P C -0.667 176.685 177.300 0.086 0.000 1.304 45 P CA -0.432 62.720 63.100 0.086 0.000 0.767 45 P CB 0.337 32.070 31.700 0.055 0.000 1.247 46 E N -0.371 119.833 120.200 0.007 0.000 2.452 46 E HA 0.266 4.599 4.350 -0.028 0.000 0.261 46 E C 0.166 176.583 176.600 -0.305 0.000 0.987 46 E CA 0.865 57.168 56.400 -0.162 0.000 0.926 46 E CB -0.150 29.505 29.700 -0.075 0.000 0.934 46 E HN 0.337 nan 8.360 nan 0.000 0.452 47 M N 1.306 120.438 119.600 -0.780 0.000 2.520 47 M HA 0.291 4.754 4.480 -0.028 0.000 0.280 47 M C -1.380 174.666 176.300 -0.423 0.000 1.232 47 M CA -0.447 54.568 55.300 -0.475 0.000 0.892 47 M CB 2.255 34.668 32.600 -0.312 0.000 1.728 47 M HN 0.387 nan 8.290 nan 0.000 0.475 48 T N 5.230 119.807 114.554 0.037 0.000 2.771 48 T HA 0.656 4.989 4.350 -0.028 0.000 0.291 48 T C -0.504 174.211 174.700 0.024 0.000 0.954 48 T CA -0.393 61.786 62.100 0.132 0.000 1.045 48 T CB 0.531 69.498 68.868 0.164 0.000 0.917 48 T HN 0.489 nan 8.240 nan 0.000 0.484 49 M N 2.137 121.764 119.600 0.044 0.000 2.618 49 M HA 0.459 4.923 4.480 -0.028 0.000 0.281 49 M C -0.512 175.634 176.300 -0.257 0.000 1.267 49 M CA -0.822 54.395 55.300 -0.139 0.000 0.845 49 M CB 2.456 34.912 32.600 -0.240 0.000 1.732 49 M HN 0.403 nan 8.290 nan 0.000 0.461 50 R N 0.421 120.669 120.500 -0.421 0.000 2.265 50 R HA 0.688 5.011 4.340 -0.028 0.000 0.319 50 R C -1.418 174.483 176.300 -0.665 0.000 1.006 50 R CA -0.062 55.828 56.100 -0.349 0.000 0.880 50 R CB 0.853 31.031 30.300 -0.203 0.000 1.077 50 R HN 0.337 nan 8.270 nan 0.000 0.454 51 F N 0.164 120.036 119.950 -0.130 0.000 2.508 51 F HA 0.344 4.845 4.527 -0.043 0.000 0.325 51 F C 0.466 176.217 175.800 -0.082 0.000 1.090 51 F CA -0.703 57.214 58.000 -0.138 0.000 0.945 51 F CB 2.320 41.183 39.000 -0.229 0.000 1.156 51 F HN 0.279 nan 8.300 nan 0.000 0.463 52 T N 4.245 118.860 114.554 0.102 0.000 2.795 52 T HA 0.534 4.867 4.350 -0.028 0.000 0.282 52 T C -0.023 174.727 174.700 0.083 0.000 0.980 52 T CA -0.421 61.716 62.100 0.062 0.000 1.012 52 T CB 0.580 69.471 68.868 0.038 0.000 0.936 52 T HN 0.282 nan 8.240 nan 0.000 0.457 53 I N 4.049 124.651 120.570 0.054 0.000 2.352 53 I HA 0.287 4.440 4.170 -0.028 0.000 0.290 53 I C 1.224 177.366 176.117 0.042 0.000 1.036 53 I CA -0.442 60.886 61.300 0.048 0.000 1.336 53 I CB 0.840 38.858 38.000 0.029 0.000 1.407 53 I HN 0.670 nan 8.210 nan 0.000 0.497 54 T N 2.683 117.266 114.554 0.048 0.000 2.938 54 T HA 0.447 4.781 4.350 -0.028 0.000 0.285 54 T C -2.109 172.611 174.700 0.033 0.000 1.028 54 T CA -2.016 60.108 62.100 0.039 0.000 1.005 54 T CB 1.799 70.694 68.868 0.046 0.000 1.157 54 T HN 0.220 nan 8.240 nan 0.000 0.550 55 P HA -0.005 nan 4.420 nan 0.000 0.225 55 P C 1.282 178.597 177.300 0.025 0.000 1.148 55 P CA 0.723 63.836 63.100 0.023 0.000 0.779 55 P CB 0.072 31.783 31.700 0.018 0.000 0.780 56 Q N -1.407 118.411 119.800 0.030 0.000 2.424 56 Q HA 0.067 4.390 4.340 -0.028 0.000 0.204 56 Q C 0.502 176.524 176.000 0.038 0.000 0.933 56 Q CA 0.667 56.489 55.803 0.032 0.000 0.929 56 Q CB -1.154 27.604 28.738 0.034 0.000 1.037 56 Q HN 0.210 nan 8.270 nan 0.000 0.511 57 T N 2.667 117.247 114.554 0.044 0.000 2.888 57 T HA 0.071 4.404 4.350 -0.028 0.000 0.301 57 T C 0.384 175.108 174.700 0.039 0.000 1.001 57 T CA -0.024 62.106 62.100 0.051 0.000 1.147 57 T CB 0.608 69.509 68.868 0.054 0.000 0.931 57 T HN -0.139 nan 8.240 nan 0.000 0.541 58 K N 4.770 125.194 120.400 0.039 0.000 2.219 58 K HA 0.260 4.563 4.320 -0.028 0.000 0.280 58 K C 0.188 176.807 176.600 0.031 0.000 1.104 58 K CA -0.260 56.046 56.287 0.031 0.000 0.925 58 K CB 0.375 32.892 32.500 0.028 0.000 1.261 58 K HN 0.483 nan 8.250 nan 0.000 0.445 59 M N 0.940 120.554 119.600 0.024 0.000 2.202 59 M HA 0.168 4.631 4.480 -0.028 0.000 0.316 59 M C 0.801 177.111 176.300 0.016 0.000 1.138 59 M CA 0.134 55.446 55.300 0.019 0.000 1.151 59 M CB 0.953 33.561 32.600 0.014 0.000 1.422 59 M HN 0.638 nan 8.290 nan 0.000 0.471 60 S N -0.144 115.563 115.700 0.012 0.000 2.588 60 S HA 0.376 4.829 4.470 -0.028 0.000 0.269 60 S C -1.059 173.544 174.600 0.006 0.000 1.157 60 S CA -1.036 57.170 58.200 0.010 0.000 0.824 60 S CB 1.477 64.685 63.200 0.013 0.000 1.126 60 S HN 0.526 nan 8.310 nan 0.000 0.464 61 E N 1.156 121.359 120.200 0.005 0.000 2.614 61 E HA 0.348 4.681 4.350 -0.028 0.000 0.245 61 E C -0.156 176.445 176.600 0.000 0.000 1.039 61 E CA 0.381 56.782 56.400 0.003 0.000 0.948 61 E CB -0.682 29.020 29.700 0.004 0.000 0.937 61 E HN 0.640 nan 8.360 nan 0.000 0.498 62 I N 0.896 121.464 120.570 -0.004 0.000 3.074 62 I HA 0.665 4.818 4.170 -0.028 0.000 0.310 62 I C -0.846 175.265 176.117 -0.009 0.000 1.153 62 I CA -1.215 60.080 61.300 -0.009 0.000 0.993 62 I CB 2.312 40.300 38.000 -0.020 0.000 1.237 62 I HN 0.381 nan 8.210 nan 0.000 0.443 63 K N 0.709 121.104 120.400 -0.009 0.000 2.533 63 K HA 0.483 4.786 4.320 -0.028 0.000 0.272 63 K C -0.781 175.814 176.600 -0.008 0.000 0.985 63 K CA -0.610 55.672 56.287 -0.008 0.000 0.876 63 K CB 1.724 34.221 32.500 -0.004 0.000 1.452 63 K HN 0.800 nan 8.250 nan 0.000 0.439 64 T N -1.400 113.149 114.554 -0.008 0.000 2.946 64 T HA 0.309 4.643 4.350 -0.028 0.000 0.311 64 T C 1.201 175.901 174.700 -0.001 0.000 1.063 64 T CA 0.728 62.825 62.100 -0.006 0.000 1.139 64 T CB 0.297 69.162 68.868 -0.006 0.000 0.994 64 T HN 1.301 nan 8.240 nan 0.000 0.547 65 G N 2.019 110.821 108.800 0.004 0.000 2.205 65 G HA2 -0.224 3.719 3.960 -0.028 0.000 0.261 65 G HA3 -0.224 3.719 3.960 -0.028 0.000 0.261 65 G C -0.133 174.775 174.900 0.014 0.000 0.980 65 G CA 0.097 45.203 45.100 0.010 0.000 0.632 65 G HN 0.888 nan 8.290 nan 0.000 0.533 66 D N 0.568 120.973 120.400 0.009 0.000 2.372 66 D HA 0.470 5.093 4.640 -0.028 0.000 0.243 66 D C 0.664 176.978 176.300 0.024 0.000 1.121 66 D CA 0.034 54.041 54.000 0.013 0.000 0.898 66 D CB 1.041 41.844 40.800 0.006 0.000 1.202 66 D HN 0.211 nan 8.370 nan 0.000 0.428 67 K N 1.568 121.987 120.400 0.032 0.000 2.312 67 K HA 0.324 4.627 4.320 -0.028 0.000 0.287 67 K C -1.018 175.614 176.600 0.053 0.000 1.062 67 K CA -0.492 55.824 56.287 0.048 0.000 0.934 67 K CB 0.188 32.714 32.500 0.043 0.000 1.027 67 K HN 0.245 nan 8.250 nan 0.000 0.478 68 V N 0.823 120.788 119.914 0.084 0.000 2.914 68 V HA 0.945 5.048 4.120 -0.028 0.000 0.314 68 V C -0.604 175.607 176.094 0.195 0.000 1.084 68 V CA -1.156 61.211 62.300 0.113 0.000 0.963 68 V CB 1.676 33.538 31.823 0.064 0.000 1.025 68 V HN 0.753 nan 8.190 nan 0.000 0.432 69 A N 3.501 126.421 122.820 0.166 0.000 2.331 69 A HA 1.021 5.324 4.320 -0.028 0.000 0.320 69 A C -0.850 176.861 177.584 0.212 0.000 1.138 69 A CA -0.509 51.602 52.037 0.123 0.000 0.790 69 A CB 0.919 19.940 19.000 0.035 0.000 1.206 69 A HN 1.862 nan 8.150 nan 0.000 0.470 70 F N 0.165 120.084 119.950 -0.053 0.000 2.686 70 F HA 0.696 5.205 4.527 -0.029 0.000 0.311 70 F C -1.035 174.762 175.800 -0.006 0.000 1.128 70 F CA -1.315 56.655 58.000 -0.050 0.000 0.946 70 F CB 1.363 40.287 39.000 -0.127 0.000 1.336 70 F HN 0.394 nan 8.300 nan 0.000 0.457 71 N N 1.188 119.971 118.700 0.137 0.000 2.225 71 N HA 0.667 5.390 4.740 -0.028 0.000 0.298 71 N C -1.795 173.858 175.510 0.239 0.000 1.076 71 N CA -0.297 52.764 53.050 0.018 0.000 0.792 71 N CB 3.003 41.471 38.487 -0.032 0.000 1.498 71 N HN 0.751 nan 8.380 nan 0.000 0.474 72 F N -1.155 118.822 119.950 0.045 0.000 2.662 72 F HA 0.749 5.279 4.527 0.005 0.000 0.312 72 F C -0.917 174.940 175.800 0.095 0.000 1.113 72 F CA -1.191 56.894 58.000 0.143 0.000 0.951 72 F CB 0.654 39.852 39.000 0.331 0.000 1.344 72 F HN 0.120 nan 8.300 nan 0.000 0.462 73 V N -0.151 119.919 119.914 0.261 0.000 2.604 73 V HA 0.678 4.781 4.120 -0.028 0.000 0.305 73 V C -0.862 175.382 176.094 0.250 0.000 1.043 73 V CA -0.760 61.616 62.300 0.127 0.000 0.888 73 V CB 1.395 33.261 31.823 0.071 0.000 0.995 73 V HN 1.015 nan 8.190 nan 0.000 0.429 74 Q N 2.667 122.577 119.800 0.184 0.000 2.267 74 Q HA 0.427 4.750 4.340 -0.028 0.000 0.255 74 Q C -0.491 175.571 176.000 0.104 0.000 0.923 74 Q CA 0.328 56.240 55.803 0.182 0.000 0.925 74 Q CB 1.397 30.231 28.738 0.159 0.000 1.195 74 Q HN 0.930 nan 8.270 nan 0.000 0.417 75 Q N 3.300 123.152 119.800 0.088 0.000 2.771 75 Q HA 0.458 4.781 4.340 -0.028 0.000 0.247 75 Q C 0.070 176.094 176.000 0.040 0.000 0.986 75 Q CA 0.195 56.031 55.803 0.055 0.000 0.713 75 Q CB 0.239 29.009 28.738 0.054 0.000 1.241 75 Q HN 0.951 nan 8.270 nan 0.000 0.488 76 G N 3.530 112.350 108.800 0.034 0.000 2.591 76 G HA2 -0.449 3.494 3.960 -0.028 0.000 0.298 76 G HA3 -0.449 3.494 3.960 -0.028 0.000 0.298 76 G C 0.416 175.328 174.900 0.020 0.000 1.195 76 G CA 0.637 45.751 45.100 0.023 0.000 0.989 76 G HN 0.714 nan 8.290 nan 0.000 0.551 77 N N 0.488 119.191 118.700 0.006 0.000 2.494 77 N HA 0.263 4.986 4.740 -0.028 0.000 0.182 77 N C 0.849 176.343 175.510 -0.026 0.000 1.076 77 N CA 0.249 53.293 53.050 -0.010 0.000 0.908 77 N CB 0.035 38.512 38.487 -0.017 0.000 0.967 77 N HN 0.447 nan 8.380 nan 0.000 0.449 78 L N 0.198 121.417 121.223 -0.007 0.000 2.357 78 L HA 0.340 4.663 4.340 -0.028 0.000 0.273 78 L C -0.164 176.718 176.870 0.019 0.000 1.080 78 L CA -0.465 54.367 54.840 -0.014 0.000 0.803 78 L CB 1.492 43.558 42.059 0.012 0.000 1.174 78 L HN -0.083 nan 8.230 nan 0.000 0.443 79 S N 3.872 119.556 115.700 -0.027 0.000 2.601 79 S HA 0.488 4.941 4.470 -0.028 0.000 0.312 79 S C -0.292 174.433 174.600 0.209 0.000 1.107 79 S CA -0.579 57.684 58.200 0.105 0.000 1.129 79 S CB 0.459 63.524 63.200 -0.226 0.000 0.982 79 S HN 0.334 nan 8.310 nan 0.000 0.469 80 L N 3.865 125.244 121.223 0.260 0.000 2.281 80 L HA 0.396 4.719 4.340 -0.028 0.000 0.285 80 L C -0.152 176.894 176.870 0.294 0.000 1.074 80 L CA -0.590 54.379 54.840 0.215 0.000 0.817 80 L CB 0.465 42.614 42.059 0.150 0.000 1.168 80 L HN 0.406 nan 8.230 nan 0.000 0.434 81 L N 4.162 125.536 121.223 0.251 0.000 2.410 81 L HA 0.054 4.377 4.340 -0.028 0.000 0.273 81 L C 1.361 178.337 176.870 0.177 0.000 1.144 81 L CA -0.178 54.812 54.840 0.250 0.000 0.863 81 L CB 0.833 42.992 42.059 0.167 0.000 1.140 81 L HN 0.697 nan 8.230 nan 0.000 0.463 82 Q N 2.117 122.021 119.800 0.174 0.000 2.096 82 Q HA -0.012 4.311 4.340 -0.028 0.000 0.197 82 Q C -0.284 175.769 176.000 0.088 0.000 0.964 82 Q CA 0.983 56.849 55.803 0.105 0.000 0.838 82 Q CB 0.120 28.902 28.738 0.074 0.000 0.906 82 Q HN 0.898 nan 8.270 nan 0.000 0.444 83 D N -1.934 118.532 120.400 0.110 0.000 2.694 83 D HA 0.568 5.191 4.640 -0.028 0.000 0.260 83 D C -1.136 175.236 176.300 0.119 0.000 1.250 83 D CA -0.626 53.425 54.000 0.085 0.000 0.763 83 D CB 1.295 42.131 40.800 0.059 0.000 1.311 83 D HN 0.013 nan 8.370 nan 0.000 0.420 84 I N -0.666 119.954 120.570 0.084 0.000 2.787 84 I HA 0.564 4.718 4.170 -0.028 0.000 0.294 84 I C -2.134 174.016 176.117 0.054 0.000 1.365 84 I CA -0.485 60.869 61.300 0.091 0.000 1.029 84 I CB 1.649 39.657 38.000 0.014 0.000 1.313 84 I HN 0.755 nan 8.210 nan 0.000 0.431 85 K N 5.485 125.922 120.400 0.061 0.000 2.556 85 K HA 0.612 4.915 4.320 -0.028 0.000 0.274 85 K C -1.803 174.821 176.600 0.041 0.000 0.966 85 K CA -0.927 55.383 56.287 0.039 0.000 0.865 85 K CB 2.002 34.523 32.500 0.034 0.000 1.444 85 K HN 0.262 nan 8.250 nan 0.000 0.433 86 V N 2.165 122.095 119.914 0.027 0.000 2.740 86 V HA 0.176 4.279 4.120 -0.028 0.000 0.303 86 V C 0.105 176.218 176.094 0.031 0.000 1.054 86 V CA 0.342 62.658 62.300 0.027 0.000 1.106 86 V CB 0.899 32.733 31.823 0.018 0.000 0.957 86 V HN 0.939 nan 8.190 nan 0.000 0.486 87 S N 3.729 119.451 115.700 0.036 0.000 2.671 87 S HA 0.622 5.075 4.470 -0.028 0.000 0.299 87 S C -0.572 174.044 174.600 0.026 0.000 1.116 87 S CA -0.805 57.413 58.200 0.030 0.000 0.912 87 S CB 1.870 65.091 63.200 0.036 0.000 1.130 87 S HN 0.720 nan 8.310 nan 0.000 0.501 88 Q N 0.000 119.812 119.800 0.020 0.000 2.315 88 Q HA 0.000 4.323 4.340 -0.028 0.000 0.214 88 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 88 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 88 Q HN 0.000 nan 8.270 nan 0.000 0.481