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 2obk_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKPEVIITYC TQCQWLLRAA WLAQELLSTF SDDLGKVSLE PATGGAFRIT DATA SEQUENCE CDGVQIWERK ADGGFPEAKV LKQRVRDQID PERD 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.293 176.300 -0.011 0.000 0.893 4 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 4 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 5 K N 1.000 121.391 120.400 -0.016 0.000 2.740 5 K HA 0.271 4.592 4.320 0.000 0.000 0.279 5 K C -2.842 173.741 176.600 -0.028 0.000 1.038 5 K CA -1.029 55.246 56.287 -0.020 0.000 0.887 5 K CB 1.834 34.327 32.500 -0.013 0.000 1.411 5 K HN 0.351 nan 8.250 nan 0.000 0.381 6 P HA 0.074 nan 4.420 nan 0.000 0.271 6 P C -1.286 175.988 177.300 -0.043 0.000 1.216 6 P CA 0.153 63.221 63.100 -0.053 0.000 0.776 6 P CB 0.726 32.373 31.700 -0.088 0.000 0.881 7 E N 1.262 121.440 120.200 -0.037 0.000 2.216 7 E HA 0.340 4.690 4.350 0.000 0.000 0.260 7 E C -0.741 175.843 176.600 -0.028 0.000 0.880 7 E CA -0.939 55.445 56.400 -0.026 0.000 0.765 7 E CB 1.885 31.575 29.700 -0.016 0.000 1.174 7 E HN 0.179 nan 8.360 nan 0.000 0.417 8 V N 3.818 123.716 119.914 -0.027 0.000 2.567 8 V HA 0.414 4.534 4.120 0.000 0.000 0.289 8 V C -0.150 175.936 176.094 -0.013 0.000 1.049 8 V CA -0.675 61.610 62.300 -0.025 0.000 0.969 8 V CB 1.310 33.115 31.823 -0.030 0.000 0.995 8 V HN 0.555 nan 8.190 nan 0.000 0.471 9 I N 5.053 125.615 120.570 -0.013 0.000 2.533 9 I HA 0.589 4.759 4.170 0.000 0.000 0.290 9 I C -0.850 175.255 176.117 -0.019 0.000 1.056 9 I CA -0.230 61.066 61.300 -0.005 0.000 1.057 9 I CB 1.583 39.581 38.000 -0.002 0.000 1.240 9 I HN 0.530 nan 8.210 nan 0.000 0.423 10 I N 6.991 127.554 120.570 -0.011 0.000 2.354 10 I HA 0.348 4.519 4.170 0.000 0.000 0.286 10 I C -0.398 175.725 176.117 0.009 0.000 1.007 10 I CA -0.442 60.820 61.300 -0.063 0.000 1.167 10 I CB 1.605 39.565 38.000 -0.067 0.000 1.320 10 I HN 0.502 nan 8.210 nan 0.000 0.458 11 T N 5.992 120.516 114.554 -0.050 0.000 2.767 11 T HA 0.480 4.830 4.350 0.000 0.000 0.288 11 T C -0.750 174.006 174.700 0.094 0.000 0.963 11 T CA -0.300 61.812 62.100 0.019 0.000 1.019 11 T CB 0.496 69.362 68.868 -0.004 0.000 0.923 11 T HN 0.475 nan 8.240 nan 0.000 0.468 12 Y N -0.111 120.261 120.300 0.120 0.000 2.492 12 Y HA 0.607 5.157 4.550 0.000 0.000 0.346 12 Y C -0.136 175.951 175.900 0.312 0.000 0.997 12 Y CA -1.839 56.477 58.100 0.360 0.000 1.025 12 Y CB 0.382 39.125 38.460 0.472 0.000 1.263 12 Y HN 0.697 nan 8.280 nan 0.000 0.454 13 C N 5.514 125.062 119.300 0.414 0.000 2.619 13 C HA 0.209 4.669 4.460 0.000 0.000 0.389 13 C C 1.843 176.831 174.990 -0.002 0.000 1.314 13 C CA 0.814 59.844 59.018 0.021 0.000 1.678 13 C CB -1.206 26.416 27.740 -0.197 0.000 2.398 13 C HN 1.145 nan 8.230 nan 0.000 0.582 14 T N 2.614 117.099 114.554 -0.114 0.000 2.622 14 T HA -0.212 4.138 4.350 0.000 0.000 0.266 14 T C 1.612 176.307 174.700 -0.010 0.000 1.047 14 T CA 1.663 63.779 62.100 0.027 0.000 1.159 14 T CB -0.387 68.456 68.868 -0.042 0.000 0.863 14 T HN 0.782 nan 8.240 nan 0.000 0.422 15 Q N 0.503 120.249 119.800 -0.091 0.000 2.152 15 Q HA -0.088 4.252 4.340 0.000 0.000 0.206 15 Q C 2.682 178.565 176.000 -0.194 0.000 0.985 15 Q CA 1.527 57.263 55.803 -0.112 0.000 0.863 15 Q CB -1.240 27.434 28.738 -0.107 0.000 0.904 15 Q HN 0.742 nan 8.270 nan 0.000 0.422 16 C N 0.596 119.658 119.300 -0.396 0.000 2.430 16 C HA -0.056 4.404 4.460 0.000 0.000 0.288 16 C C 0.647 175.325 174.990 -0.521 0.000 1.448 16 C CA -0.088 58.515 59.018 -0.692 0.000 1.784 16 C CB -0.644 26.058 27.740 -1.730 0.000 1.776 16 C HN 0.493 nan 8.230 nan 0.000 0.547 17 Q N -1.821 117.845 119.800 -0.224 0.000 2.464 17 Q HA -0.168 4.173 4.340 0.000 0.000 0.286 17 Q C -0.305 175.829 176.000 0.222 0.000 1.343 17 Q CA 0.783 56.598 55.803 0.019 0.000 0.772 17 Q CB -2.035 26.719 28.738 0.026 0.000 1.160 17 Q HN 0.884 nan 8.270 nan 0.000 0.422 18 W N -0.171 121.219 121.300 0.150 0.000 3.239 18 W HA 0.253 4.913 4.660 0.000 0.000 0.368 18 W C 1.524 177.993 176.519 -0.083 0.000 1.154 18 W CA -0.589 56.803 57.345 0.079 0.000 1.860 18 W CB -0.511 29.098 29.460 0.248 0.000 1.094 18 W HN 0.332 nan 8.180 nan 0.000 0.643 19 L N 0.967 122.177 121.223 -0.022 0.000 2.017 19 L HA -0.173 4.167 4.340 0.000 0.000 0.208 19 L C 2.099 178.855 176.870 -0.191 0.000 1.073 19 L CA 1.901 56.451 54.840 -0.483 0.000 0.745 19 L CB -0.963 40.981 42.059 -0.190 0.000 0.894 19 L HN -0.181 nan 8.230 nan 0.000 0.432 20 L N 0.560 121.758 121.223 -0.042 0.000 1.991 20 L HA -0.285 4.055 4.340 0.000 0.000 0.221 20 L C 2.898 179.798 176.870 0.050 0.000 1.079 20 L CA 2.753 57.590 54.840 -0.005 0.000 0.778 20 L CB -1.636 40.413 42.059 -0.016 0.000 0.893 20 L HN 0.568 nan 8.230 nan 0.000 0.437 21 R N -0.066 120.462 120.500 0.046 0.000 2.115 21 R HA -0.030 4.310 4.340 0.000 0.000 0.226 21 R C 2.201 178.640 176.300 0.232 0.000 1.100 21 R CA 1.208 57.409 56.100 0.168 0.000 0.980 21 R CB -0.529 29.717 30.300 -0.090 0.000 0.875 21 R HN 0.226 nan 8.270 nan 0.000 0.445 22 A N 1.877 124.785 122.820 0.147 0.000 1.877 22 A HA -0.009 4.311 4.320 0.000 0.000 0.216 22 A C 2.553 180.154 177.584 0.027 0.000 1.186 22 A CA 1.628 53.739 52.037 0.124 0.000 0.620 22 A CB -0.776 18.135 19.000 -0.148 0.000 0.822 22 A HN 0.527 nan 8.150 nan 0.000 0.443 23 A N -1.458 121.359 122.820 -0.004 0.000 1.933 23 A HA -0.123 4.197 4.320 0.000 0.000 0.218 23 A C 1.952 179.579 177.584 0.073 0.000 1.175 23 A CA 1.663 53.712 52.037 0.020 0.000 0.628 23 A CB -0.849 18.160 19.000 0.015 0.000 0.814 23 A HN 0.909 nan 8.150 nan 0.000 0.444 24 W N 0.748 122.023 121.300 -0.043 0.000 2.353 24 W HA -0.151 4.509 4.660 0.000 0.000 0.319 24 W C 1.665 178.169 176.519 -0.025 0.000 1.207 24 W CA 1.828 59.148 57.345 -0.041 0.000 1.291 24 W CB -0.859 28.564 29.460 -0.062 0.000 1.159 24 W HN 0.210 nan 8.180 nan 0.000 0.478 25 L N 1.106 121.995 121.223 -0.556 0.000 2.187 25 L HA -0.208 4.133 4.340 0.000 0.000 0.213 25 L C 2.647 179.316 176.870 -0.335 0.000 1.100 25 L CA 1.419 55.847 54.840 -0.688 0.000 0.765 25 L CB -1.202 40.609 42.059 -0.413 0.000 0.904 25 L HN 0.198 nan 8.230 nan 0.000 0.437 26 A N -0.684 122.033 122.820 -0.171 0.000 2.014 26 A HA -0.182 4.138 4.320 0.000 0.000 0.218 26 A C 2.194 179.730 177.584 -0.081 0.000 1.163 26 A CA 1.169 53.154 52.037 -0.087 0.000 0.652 26 A CB -0.209 18.772 19.000 -0.033 0.000 0.808 26 A HN 0.516 nan 8.150 nan 0.000 0.449 27 Q N -0.879 118.858 119.800 -0.105 0.000 2.302 27 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 27 Q C 1.613 177.545 176.000 -0.113 0.000 0.936 27 Q CA 0.663 56.425 55.803 -0.068 0.000 0.886 27 Q CB -0.039 28.694 28.738 -0.009 0.000 0.986 27 Q HN 0.536 nan 8.270 nan 0.000 0.487 28 E N 1.246 121.302 120.200 -0.239 0.000 2.051 28 E HA -0.137 4.213 4.350 0.000 0.000 0.192 28 E C 2.116 178.614 176.600 -0.170 0.000 0.991 28 E CA 0.876 57.127 56.400 -0.248 0.000 0.799 28 E CB -0.113 29.319 29.700 -0.447 0.000 0.748 28 E HN 0.353 nan 8.360 nan 0.000 0.449 29 L N 0.367 121.521 121.223 -0.114 0.000 1.961 29 L HA -0.163 4.177 4.340 0.000 0.000 0.210 29 L C 2.649 179.560 176.870 0.069 0.000 1.072 29 L CA 0.982 55.853 54.840 0.051 0.000 0.749 29 L CB -0.651 41.465 42.059 0.096 0.000 0.889 29 L HN 0.111 nan 8.230 nan 0.000 0.432 30 L N -0.581 120.661 121.223 0.033 0.000 2.450 30 L HA -0.211 4.129 4.340 0.000 0.000 0.225 30 L C 2.507 179.378 176.870 0.002 0.000 1.145 30 L CA 0.574 55.436 54.840 0.036 0.000 0.801 30 L CB -0.411 41.658 42.059 0.017 0.000 0.924 30 L HN 0.262 nan 8.230 nan 0.000 0.447 31 S N -0.901 114.771 115.700 -0.047 0.000 2.341 31 S HA -0.121 4.349 4.470 0.000 0.000 0.216 31 S C 2.050 176.576 174.600 -0.124 0.000 1.034 31 S CA 1.599 59.757 58.200 -0.071 0.000 0.964 31 S CB -0.235 62.918 63.200 -0.078 0.000 0.882 31 S HN 0.596 nan 8.310 nan 0.000 0.469 32 T N -0.627 113.776 114.554 -0.251 0.000 3.023 32 T HA 0.103 4.453 4.350 0.000 0.000 0.266 32 T C 0.565 174.968 174.700 -0.496 0.000 1.093 32 T CA 0.748 62.586 62.100 -0.437 0.000 1.129 32 T CB -0.343 68.117 68.868 -0.679 0.000 0.899 32 T HN 0.262 nan 8.240 nan 0.000 0.491 33 F N 1.934 121.867 119.950 -0.029 0.000 2.850 33 F HA 0.418 4.945 4.527 0.000 0.000 0.329 33 F C 1.903 177.692 175.800 -0.020 0.000 1.182 33 F CA -1.269 56.717 58.000 -0.023 0.000 1.270 33 F CB -0.057 38.927 39.000 -0.027 0.000 0.979 33 F HN 0.176 nan 8.300 nan 0.000 0.506 34 S N -1.384 114.376 115.700 0.100 0.000 2.465 34 S HA -0.182 4.288 4.470 0.000 0.000 0.241 34 S C 1.242 175.879 174.600 0.061 0.000 1.000 34 S CA 1.686 59.924 58.200 0.063 0.000 0.964 34 S CB -0.102 63.112 63.200 0.024 0.000 0.763 34 S HN 0.344 nan 8.310 nan 0.000 0.512 35 D N 0.759 121.204 120.400 0.075 0.000 2.417 35 D HA 0.114 4.754 4.640 0.000 0.000 0.207 35 D C 0.629 176.961 176.300 0.055 0.000 1.075 35 D CA 0.315 54.348 54.000 0.054 0.000 0.851 35 D CB 0.186 41.012 40.800 0.044 0.000 0.976 35 D HN 0.458 nan 8.370 nan 0.000 0.505 36 D N 0.073 120.523 120.400 0.082 0.000 2.355 36 D HA 0.026 4.666 4.640 0.000 0.000 0.206 36 D C 0.634 176.935 176.300 0.001 0.000 1.010 36 D CA -0.019 54.006 54.000 0.042 0.000 0.875 36 D CB 1.109 41.941 40.800 0.053 0.000 0.966 36 D HN 0.077 nan 8.370 nan 0.000 0.512 37 L N 0.885 122.123 121.223 0.025 0.000 2.312 37 L HA 0.371 4.711 4.340 0.000 0.000 0.281 37 L C 1.678 178.551 176.870 0.005 0.000 1.070 37 L CA -0.062 54.777 54.840 -0.002 0.000 0.805 37 L CB 1.607 43.678 42.059 0.021 0.000 1.174 37 L HN -0.068 nan 8.230 nan 0.000 0.434 38 G N 2.638 111.434 108.800 -0.008 0.000 2.395 38 G HA2 0.024 3.984 3.960 0.000 0.000 0.214 38 G HA3 0.024 3.984 3.960 0.000 0.000 0.214 38 G C 0.083 174.984 174.900 0.003 0.000 1.177 38 G CA 0.585 45.684 45.100 -0.002 0.000 0.794 38 G HN 0.664 nan 8.290 nan 0.000 0.532 39 K N -1.754 118.647 120.400 0.001 0.000 2.622 39 K HA 0.478 4.798 4.320 0.000 0.000 0.273 39 K C -2.156 174.447 176.600 0.004 0.000 0.957 39 K CA -0.867 55.424 56.287 0.006 0.000 0.861 39 K CB 1.495 33.999 32.500 0.007 0.000 1.405 39 K HN -0.118 nan 8.250 nan 0.000 0.406 40 V N 2.055 121.975 119.914 0.009 0.000 2.384 40 V HA 0.418 4.538 4.120 0.000 0.000 0.287 40 V C -0.564 175.539 176.094 0.015 0.000 1.020 40 V CA -0.535 61.769 62.300 0.007 0.000 0.850 40 V CB 1.595 33.422 31.823 0.006 0.000 0.987 40 V HN 0.836 nan 8.190 nan 0.000 0.436 41 S N 5.632 121.343 115.700 0.018 0.000 2.565 41 S HA 0.732 5.202 4.470 0.000 0.000 0.290 41 S C -0.505 174.129 174.600 0.056 0.000 1.150 41 S CA -0.590 57.630 58.200 0.034 0.000 1.058 41 S CB 1.384 64.601 63.200 0.028 0.000 1.032 41 S HN 0.510 nan 8.310 nan 0.000 0.510 42 L N 2.396 123.674 121.223 0.091 0.000 2.305 42 L HA 0.530 4.870 4.340 0.000 0.000 0.284 42 L C 0.050 177.039 176.870 0.199 0.000 1.013 42 L CA -0.255 54.690 54.840 0.176 0.000 0.819 42 L CB 1.282 43.449 42.059 0.181 0.000 1.227 42 L HN 0.671 nan 8.230 nan 0.000 0.417 43 E N 6.430 126.749 120.200 0.200 0.000 2.267 43 E HA 0.368 4.718 4.350 0.000 0.000 0.248 43 E C -2.545 173.972 176.600 -0.138 0.000 0.899 43 E CA -1.958 54.475 56.400 0.055 0.000 0.764 43 E CB 1.847 31.558 29.700 0.019 0.000 1.227 43 E HN 0.227 nan 8.360 nan 0.000 0.421 44 P HA 0.084 nan 4.420 nan 0.000 0.267 44 P C -0.858 176.238 177.300 -0.341 0.000 1.200 44 P CA 0.211 62.935 63.100 -0.627 0.000 0.772 44 P CB 1.463 32.955 31.700 -0.346 0.000 0.855 45 A N 2.043 124.660 122.820 -0.338 0.000 2.583 45 A HA 0.863 5.183 4.320 0.000 0.000 0.299 45 A C -0.293 177.219 177.584 -0.120 0.000 1.258 45 A CA -0.107 51.840 52.037 -0.150 0.000 0.682 45 A CB 1.126 20.084 19.000 -0.071 0.000 1.332 45 A HN 0.617 nan 8.150 nan 0.000 0.485 46 T N -3.911 110.608 114.554 -0.059 0.000 2.804 46 T HA 0.614 4.964 4.350 0.000 0.000 0.290 46 T C 0.666 175.352 174.700 -0.023 0.000 1.099 46 T CA 0.320 62.386 62.100 -0.056 0.000 1.011 46 T CB 0.842 69.682 68.868 -0.047 0.000 1.291 46 T HN 2.591 nan 8.240 nan 0.000 0.523 47 G N -0.101 108.676 108.800 -0.038 0.000 2.334 47 G HA2 0.257 4.217 3.960 0.000 0.000 0.279 47 G HA3 0.257 4.217 3.960 0.000 0.000 0.279 47 G C 1.245 176.169 174.900 0.039 0.000 0.918 47 G CA 0.632 45.727 45.100 -0.010 0.000 1.314 47 G HN 2.447 nan 8.290 nan 0.000 0.463 48 G N -1.068 107.728 108.800 -0.007 0.000 2.296 48 G HA2 0.122 4.083 3.960 0.000 0.000 0.282 48 G HA3 0.122 4.083 3.960 0.000 0.000 0.282 48 G C 0.767 175.950 174.900 0.471 0.000 1.014 48 G CA 1.206 46.414 45.100 0.179 0.000 0.812 48 G HN 2.401 nan 8.290 nan 0.000 0.508 49 A N -0.510 122.527 122.820 0.362 0.000 2.362 49 A HA 0.726 5.046 4.320 0.000 0.000 0.276 49 A C -0.476 177.514 177.584 0.678 0.000 1.153 49 A CA -0.132 52.142 52.037 0.395 0.000 0.813 49 A CB 0.560 19.676 19.000 0.194 0.000 1.081 49 A HN 1.322 nan 8.150 nan 0.000 0.507 50 F N 2.798 122.997 119.950 0.415 0.000 3.228 50 F HA 0.469 4.996 4.527 0.000 0.000 0.385 50 F C -0.313 175.663 175.800 0.293 0.000 1.247 50 F CA -0.203 58.042 58.000 0.408 0.000 1.211 50 F CB 0.989 40.211 39.000 0.371 0.000 1.719 50 F HN 0.699 nan 8.300 nan 0.000 0.630 51 R N 5.896 126.336 120.500 -0.100 0.000 2.744 51 R HA 0.836 5.176 4.340 0.000 0.000 0.279 51 R C -1.821 174.419 176.300 -0.099 0.000 0.977 51 R CA -0.599 55.492 56.100 -0.016 0.000 0.906 51 R CB 1.801 32.115 30.300 0.023 0.000 1.197 51 R HN 0.602 nan 8.270 nan 0.000 0.463 52 I N 2.433 123.015 120.570 0.020 0.000 2.647 52 I HA 0.433 4.603 4.170 0.000 0.000 0.295 52 I C -0.463 175.675 176.117 0.036 0.000 1.078 52 I CA -0.842 60.461 61.300 0.004 0.000 1.048 52 I CB 2.495 40.516 38.000 0.034 0.000 1.239 52 I HN 0.787 nan 8.210 nan 0.000 0.421 53 T N 0.862 115.421 114.554 0.007 0.000 2.883 53 T HA 0.522 4.872 4.350 0.000 0.000 0.296 53 T C -1.221 173.473 174.700 -0.010 0.000 1.117 53 T CA -0.787 61.316 62.100 0.005 0.000 1.006 53 T CB 1.898 70.765 68.868 -0.003 0.000 1.191 53 T HN 0.678 nan 8.240 nan 0.000 0.508 54 C N 2.051 121.340 119.300 -0.017 0.000 2.344 54 C HA 0.594 5.054 4.460 0.000 0.000 0.326 54 C C -0.432 174.539 174.990 -0.032 0.000 1.201 54 C CA -0.114 58.883 59.018 -0.036 0.000 1.410 54 C CB -1.388 26.319 27.740 -0.055 0.000 2.070 54 C HN 1.108 nan 8.230 nan 0.000 0.445 55 D N 4.223 124.605 120.400 -0.030 0.000 2.689 55 D HA -0.106 4.534 4.640 0.000 0.000 0.237 55 D C 1.134 177.422 176.300 -0.019 0.000 1.148 55 D CA 2.180 56.164 54.000 -0.025 0.000 0.656 55 D CB -1.062 39.720 40.800 -0.030 0.000 1.050 55 D HN 1.607 nan 8.370 nan 0.000 0.426 56 G N -2.326 106.464 108.800 -0.016 0.000 2.179 56 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 56 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 56 G C 0.377 175.270 174.900 -0.012 0.000 0.977 56 G CA 0.120 45.212 45.100 -0.013 0.000 0.641 56 G HN 0.787 nan 8.290 nan 0.000 0.533 57 V N 1.635 121.541 119.914 -0.013 0.000 2.364 57 V HA 0.434 4.554 4.120 0.000 0.000 0.272 57 V C 0.786 176.878 176.094 -0.003 0.000 1.036 57 V CA -0.312 61.981 62.300 -0.011 0.000 0.880 57 V CB 1.577 33.391 31.823 -0.014 0.000 0.991 57 V HN 0.497 nan 8.190 nan 0.000 0.460 58 Q N 4.597 124.395 119.800 -0.004 0.000 2.244 58 Q HA 0.133 4.473 4.340 0.000 0.000 0.278 58 Q C 0.615 176.626 176.000 0.018 0.000 1.093 58 Q CA 0.231 56.037 55.803 0.004 0.000 0.916 58 Q CB 0.454 29.184 28.738 -0.014 0.000 1.159 58 Q HN 0.918 nan 8.270 nan 0.000 0.384 59 I N 1.875 122.482 120.570 0.063 0.000 4.081 59 I HA 0.463 4.633 4.170 0.000 0.000 0.333 59 I C -0.534 175.728 176.117 0.240 0.000 1.413 59 I CA -0.645 60.719 61.300 0.108 0.000 1.110 59 I CB 0.350 38.410 38.000 0.100 0.000 1.082 59 I HN 0.502 nan 8.210 nan 0.000 0.402 60 W N 2.293 123.590 121.300 -0.007 0.000 3.954 60 W HA 0.388 5.048 4.660 0.000 0.000 0.268 60 W C -2.283 174.242 176.519 0.009 0.000 1.285 60 W CA -0.394 56.958 57.345 0.012 0.000 1.240 60 W CB 1.622 31.107 29.460 0.041 0.000 1.247 60 W HN -0.015 nan 8.180 nan 0.000 0.553 61 E N 5.683 125.522 120.200 -0.602 0.000 2.367 61 E HA 0.176 4.526 4.350 0.000 0.000 0.292 61 E C 0.824 177.234 176.600 -0.318 0.000 0.900 61 E CA -0.285 55.977 56.400 -0.231 0.000 0.807 61 E CB 1.719 31.328 29.700 -0.152 0.000 1.337 61 E HN 0.740 nan 8.360 nan 0.000 0.394 62 R N 2.847 123.341 120.500 -0.011 0.000 2.307 62 R HA -0.302 4.038 4.340 0.000 0.000 0.224 62 R C 1.446 177.641 176.300 -0.175 0.000 1.106 62 R CA 2.978 59.031 56.100 -0.079 0.000 0.840 62 R CB -0.047 30.248 30.300 -0.009 0.000 0.952 62 R HN 0.449 nan 8.270 nan 0.000 0.401 63 K N -0.868 119.471 120.400 -0.100 0.000 2.103 63 K HA -0.134 4.186 4.320 0.000 0.000 0.207 63 K C 2.109 178.623 176.600 -0.144 0.000 1.048 63 K CA 1.425 57.657 56.287 -0.092 0.000 0.930 63 K CB -0.154 32.324 32.500 -0.036 0.000 0.716 63 K HN 0.375 nan 8.250 nan 0.000 0.444 64 A N 1.636 124.339 122.820 -0.194 0.000 1.930 64 A HA -0.141 4.179 4.320 0.000 0.000 0.217 64 A C 1.309 178.695 177.584 -0.330 0.000 1.175 64 A CA 1.542 53.443 52.037 -0.227 0.000 0.627 64 A CB -0.046 18.820 19.000 -0.224 0.000 0.815 64 A HN 0.185 nan 8.150 nan 0.000 0.443 65 D N -1.441 118.629 120.400 -0.551 0.000 2.368 65 D HA 0.295 4.935 4.640 0.000 0.000 0.218 65 D C 1.029 177.090 176.300 -0.398 0.000 1.112 65 D CA 0.801 54.364 54.000 -0.728 0.000 0.834 65 D CB 0.264 39.979 40.800 -1.808 0.000 0.953 65 D HN 0.559 nan 8.370 nan 0.000 0.505 66 G N 0.660 109.322 108.800 -0.231 0.000 2.147 66 G HA2 -0.118 3.842 3.960 0.000 0.000 0.244 66 G HA3 -0.118 3.842 3.960 0.000 0.000 0.244 66 G C 0.762 175.637 174.900 -0.041 0.000 1.005 66 G CA 0.290 45.337 45.100 -0.090 0.000 0.713 66 G HN 0.795 nan 8.290 nan 0.000 0.515 67 G N -1.517 107.223 108.800 -0.101 0.000 2.217 67 G HA2 0.428 4.388 3.960 0.000 0.000 0.126 67 G HA3 0.428 4.388 3.960 0.000 0.000 0.126 67 G C -0.577 174.092 174.900 -0.386 0.000 1.293 67 G CA -0.165 44.726 45.100 -0.348 0.000 1.219 67 G HN 1.029 nan 8.290 nan 0.000 0.477 68 F N 3.187 123.214 119.950 0.127 0.000 2.480 68 F HA 0.643 5.170 4.527 0.000 0.000 0.329 68 F C -1.463 174.088 175.800 -0.415 0.000 1.091 68 F CA -1.775 56.115 58.000 -0.184 0.000 0.972 68 F CB 1.877 40.586 39.000 -0.485 0.000 1.150 68 F HN 0.324 nan 8.300 nan 0.000 0.467 69 P HA 0.105 nan 4.420 nan 0.000 0.272 69 P C -0.935 176.125 177.300 -0.399 0.000 1.230 69 P CA -0.286 62.076 63.100 -1.229 0.000 0.788 69 P CB 0.988 31.704 31.700 -1.639 0.000 0.949 70 E N 0.095 120.154 120.200 -0.235 0.000 2.313 70 E HA 0.301 4.651 4.350 0.000 0.000 0.272 70 E C 1.252 177.792 176.600 -0.100 0.000 1.038 70 E CA -0.586 55.785 56.400 -0.047 0.000 0.863 70 E CB 0.930 30.632 29.700 0.003 0.000 1.060 70 E HN 0.424 nan 8.360 nan 0.000 0.402 71 A N 3.582 126.374 122.820 -0.047 0.000 1.940 71 A HA -0.257 4.063 4.320 0.000 0.000 0.219 71 A C 1.993 179.521 177.584 -0.092 0.000 1.176 71 A CA 1.820 53.757 52.037 -0.166 0.000 0.631 71 A CB -0.325 18.610 19.000 -0.108 0.000 0.814 71 A HN 0.668 nan 8.150 nan 0.000 0.446 72 K N -0.243 120.140 120.400 -0.029 0.000 2.032 72 K HA -0.118 4.202 4.320 0.000 0.000 0.209 72 K C 1.845 178.449 176.600 0.007 0.000 1.048 72 K CA 1.795 58.076 56.287 -0.009 0.000 0.927 72 K CB -0.314 32.192 32.500 0.011 0.000 0.712 72 K HN 0.250 nan 8.250 nan 0.000 0.441 73 V N 1.694 121.610 119.914 0.004 0.000 2.237 73 V HA -0.258 3.862 4.120 0.000 0.000 0.245 73 V C 2.377 178.496 176.094 0.043 0.000 1.046 73 V CA 1.684 64.008 62.300 0.040 0.000 1.007 73 V CB -0.562 31.300 31.823 0.064 0.000 0.638 73 V HN 0.377 nan 8.190 nan 0.000 0.445 74 L N 0.162 121.367 121.223 -0.030 0.000 2.081 74 L HA -0.229 4.111 4.340 0.000 0.000 0.212 74 L C 2.389 179.298 176.870 0.066 0.000 1.080 74 L CA 2.008 56.841 54.840 -0.013 0.000 0.754 74 L CB -0.735 41.247 42.059 -0.129 0.000 0.893 74 L HN 0.256 nan 8.230 nan 0.000 0.433 75 K N -1.047 119.400 120.400 0.079 0.000 2.009 75 K HA -0.228 4.092 4.320 0.000 0.000 0.210 75 K C 2.166 178.929 176.600 0.271 0.000 1.049 75 K CA 2.019 58.445 56.287 0.233 0.000 0.929 75 K CB -0.283 32.250 32.500 0.055 0.000 0.714 75 K HN 0.464 nan 8.250 nan 0.000 0.440 76 Q N 0.388 120.277 119.800 0.148 0.000 2.096 76 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 76 Q C 2.094 178.151 176.000 0.095 0.000 0.982 76 Q CA 1.556 57.434 55.803 0.124 0.000 0.850 76 Q CB -0.006 28.783 28.738 0.085 0.000 0.901 76 Q HN 0.227 nan 8.270 nan 0.000 0.422 77 R N -0.593 119.959 120.500 0.087 0.000 2.148 77 R HA -0.076 4.264 4.340 0.000 0.000 0.227 77 R C 2.113 178.419 176.300 0.010 0.000 1.103 77 R CA 0.963 57.101 56.100 0.063 0.000 0.983 77 R CB -0.003 30.358 30.300 0.102 0.000 0.874 77 R HN 0.119 nan 8.270 nan 0.000 0.451 78 V N 0.830 120.737 119.914 -0.012 0.000 2.649 78 V HA -0.130 3.990 4.120 0.000 0.000 0.248 78 V C 2.483 178.401 176.094 -0.293 0.000 1.054 78 V CA 1.164 63.361 62.300 -0.171 0.000 1.073 78 V CB -0.468 31.206 31.823 -0.248 0.000 0.699 78 V HN 0.263 nan 8.190 nan 0.000 0.463 79 R N 0.762 121.182 120.500 -0.133 0.000 2.061 79 R HA -0.169 4.171 4.340 0.000 0.000 0.230 79 R C 1.916 178.185 176.300 -0.052 0.000 1.140 79 R CA 2.171 58.233 56.100 -0.063 0.000 0.940 79 R CB -0.727 29.676 30.300 0.172 0.000 0.839 79 R HN 0.447 nan 8.270 nan 0.000 0.429 80 D N 0.737 121.130 120.400 -0.011 0.000 2.149 80 D HA -0.167 4.473 4.640 0.000 0.000 0.198 80 D C 2.051 178.330 176.300 -0.034 0.000 0.990 80 D CA 0.892 54.886 54.000 -0.009 0.000 0.839 80 D CB -0.056 40.750 40.800 0.009 0.000 0.948 80 D HN 0.269 nan 8.370 nan 0.000 0.460 81 Q N 0.166 119.931 119.800 -0.058 0.000 2.084 81 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 81 Q C 2.527 178.478 176.000 -0.082 0.000 0.978 81 Q CA 0.665 56.429 55.803 -0.066 0.000 0.844 81 Q CB -0.080 28.611 28.738 -0.078 0.000 0.898 81 Q HN 0.429 nan 8.270 nan 0.000 0.426 82 I N -0.019 120.477 120.570 -0.124 0.000 2.146 82 I HA -0.146 4.024 4.170 0.000 0.000 0.231 82 I C 0.547 176.623 176.117 -0.068 0.000 1.063 82 I CA 0.821 62.051 61.300 -0.116 0.000 1.340 82 I CB 0.018 37.908 38.000 -0.184 0.000 1.100 82 I HN 0.029 nan 8.210 nan 0.000 0.403 83 D N 0.183 120.550 120.400 -0.055 0.000 2.440 83 D HA 0.234 4.874 4.640 0.000 0.000 0.252 83 D C -1.978 174.317 176.300 -0.009 0.000 1.180 83 D CA -2.162 51.825 54.000 -0.022 0.000 0.894 83 D CB 1.686 42.481 40.800 -0.008 0.000 1.111 83 D HN -0.158 nan 8.370 nan 0.000 0.544 84 P HA -0.134 nan 4.420 nan 0.000 0.217 84 P C -0.029 177.277 177.300 0.011 0.000 1.148 84 P CA 1.063 64.165 63.100 0.002 0.000 0.828 84 P CB 0.115 31.815 31.700 -0.000 0.000 0.783 85 E N -0.876 119.330 120.200 0.010 0.000 2.542 85 E HA 0.173 4.523 4.350 0.000 0.000 0.224 85 E C 0.161 176.773 176.600 0.020 0.000 1.110 85 E CA -0.560 55.849 56.400 0.015 0.000 1.350 85 E CB 0.060 29.767 29.700 0.010 0.000 1.302 85 E HN 0.079 nan 8.360 nan 0.000 0.435 86 R N 1.692 122.209 120.500 0.029 0.000 2.439 86 R HA 0.184 4.525 4.340 0.000 0.000 0.310 86 R C -1.061 175.272 176.300 0.055 0.000 0.955 86 R CA -0.485 55.640 56.100 0.041 0.000 0.853 86 R CB 1.304 31.633 30.300 0.047 0.000 1.171 86 R HN 0.159 nan 8.270 nan 0.000 0.449 87 D N 0.000 120.428 120.400 0.046 0.000 6.856 87 D HA 0.000 4.640 4.640 0.000 0.000 0.175 87 D CA 0.000 54.027 54.000 0.044 0.000 0.868 87 D CB 0.000 40.817 40.800 0.028 0.000 0.688 87 D HN 0.000 nan 8.370 nan 0.000 0.683