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 3k7r_1_H DATA FIRST_RESID 4 DATA SEQUENCE IKHYQFNVVM TCSGCSGAVN KVLTKLEPDV SKIDISLEKQ LVDVYTTLPY DATA SEQUENCE DFILEKIKKT GKEVRSGKQL 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 I HA 0.000 nan 4.170 nan 0.000 0.000 4 I C 0.000 176.104 176.117 -0.021 0.000 0.000 4 I CA 0.000 61.315 61.300 0.025 0.000 0.000 4 I CB 0.000 38.040 38.000 0.067 0.000 0.000 5 K N 3.186 123.524 120.400 -0.105 0.000 2.267 5 K HA 0.538 4.858 4.320 -0.000 0.000 0.246 5 K C -1.123 175.174 176.600 -0.504 0.000 0.954 5 K CA -0.874 55.241 56.287 -0.287 0.000 0.824 5 K CB 2.203 34.493 32.500 -0.350 0.000 1.167 5 K HN 0.574 nan 8.250 nan 0.000 0.431 6 H N 2.295 120.951 119.070 -0.689 0.000 2.481 6 H HA 0.315 4.871 4.556 -0.000 0.000 0.333 6 H C -1.349 173.578 175.328 -0.669 0.000 1.066 6 H CA -0.700 54.847 56.048 -0.836 0.000 1.209 6 H CB 0.695 30.007 29.762 -0.750 0.000 1.445 6 H HN 0.474 nan 8.280 nan 0.000 0.488 7 Y N 1.880 122.015 120.300 -0.275 0.000 2.602 7 Y HA 0.332 4.882 4.550 -0.000 0.000 0.342 7 Y C -0.345 175.344 175.900 -0.351 0.000 1.029 7 Y CA -0.961 56.951 58.100 -0.313 0.000 1.080 7 Y CB 1.954 40.392 38.460 -0.038 0.000 1.284 7 Y HN 0.595 nan 8.280 nan 0.000 0.485 8 Q N 1.425 120.970 119.800 -0.425 0.000 2.320 8 Q HA 0.558 4.898 4.340 -0.000 0.000 0.272 8 Q C -2.422 173.264 176.000 -0.523 0.000 1.023 8 Q CA -0.493 55.143 55.803 -0.278 0.000 0.855 8 Q CB 1.939 30.575 28.738 -0.170 0.000 1.367 8 Q HN 0.705 nan 8.270 nan 0.000 0.406 9 F N 1.698 121.693 119.950 0.074 0.000 2.578 9 F HA 0.397 4.924 4.527 -0.000 0.000 0.311 9 F C -0.016 175.809 175.800 0.041 0.000 1.094 9 F CA -0.957 57.078 58.000 0.057 0.000 0.923 9 F CB 1.789 40.809 39.000 0.033 0.000 1.230 9 F HN 0.447 nan 8.300 nan 0.000 0.450 10 N N 2.111 120.931 118.700 0.201 0.000 2.439 10 N HA 0.562 5.302 4.740 -0.000 0.000 0.249 10 N C -1.734 173.847 175.510 0.118 0.000 1.003 10 N CA -0.189 52.937 53.050 0.127 0.000 0.942 10 N CB 1.090 39.623 38.487 0.077 0.000 1.115 10 N HN 0.372 nan 8.380 nan 0.000 0.505 11 V N 3.405 123.374 119.914 0.093 0.000 2.577 11 V HA 0.313 4.433 4.120 -0.000 0.000 0.303 11 V C -0.124 175.991 176.094 0.035 0.000 1.042 11 V CA -1.043 61.289 62.300 0.054 0.000 0.872 11 V CB 1.834 33.680 31.823 0.038 0.000 0.998 11 V HN 0.325 nan 8.190 nan 0.000 0.423 12 V N 6.319 126.245 119.914 0.021 0.000 2.381 12 V HA 0.311 4.431 4.120 -0.000 0.000 0.257 12 V C 0.174 176.272 176.094 0.008 0.000 1.057 12 V CA 0.379 62.688 62.300 0.015 0.000 1.013 12 V CB 0.051 31.881 31.823 0.011 0.000 1.069 12 V HN 0.815 nan 8.190 nan 0.000 0.484 13 M N 4.128 123.735 119.600 0.012 0.000 2.243 13 M HA 0.393 4.873 4.480 -0.000 0.000 0.324 13 M C 0.527 176.833 176.300 0.009 0.000 1.031 13 M CA -0.329 54.975 55.300 0.008 0.000 0.949 13 M CB 2.136 34.743 32.600 0.012 0.000 1.615 13 M HN 0.503 nan 8.290 nan 0.000 0.430 14 T N -0.105 114.452 114.554 0.005 0.000 2.987 14 T HA 0.146 4.496 4.350 -0.000 0.000 0.248 14 T C 0.418 175.121 174.700 0.005 0.000 0.997 14 T CA 0.075 62.179 62.100 0.006 0.000 1.013 14 T CB 0.292 69.162 68.868 0.004 0.000 1.077 14 T HN 0.882 nan 8.240 nan 0.000 0.483 15 C N 1.062 120.364 119.300 0.004 0.000 3.028 15 C HA 0.796 5.256 4.460 -0.000 0.000 0.338 15 C C 2.076 177.068 174.990 0.004 0.000 1.366 15 C CA -0.196 58.824 59.018 0.003 0.000 1.610 15 C CB 0.984 28.725 27.740 0.002 0.000 2.063 15 C HN 0.300 nan 8.230 nan 0.000 0.463 16 S N 0.078 115.780 115.700 0.004 0.000 2.522 16 S HA 0.116 4.586 4.470 -0.000 0.000 0.227 16 S C 1.536 176.136 174.600 0.001 0.000 0.986 16 S CA 1.021 59.223 58.200 0.004 0.000 0.929 16 S CB -0.782 62.421 63.200 0.005 0.000 0.769 16 S HN 1.390 nan 8.310 nan 0.000 0.529 17 G N 1.145 109.944 108.800 -0.001 0.000 2.394 17 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 17 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 17 G C 1.475 176.371 174.900 -0.006 0.000 1.165 17 G CA 0.931 46.029 45.100 -0.004 0.000 0.784 17 G HN 0.626 nan 8.290 nan 0.000 0.535 18 C N 1.621 120.918 119.300 -0.005 0.000 2.413 18 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 18 C C 3.514 178.499 174.990 -0.007 0.000 1.228 18 C CA 1.657 60.670 59.018 -0.008 0.000 1.731 18 C CB -1.049 26.688 27.740 -0.005 0.000 2.042 18 C HN 0.564 nan 8.230 nan 0.000 0.468 19 S N 1.459 117.159 115.700 -0.000 0.000 2.383 19 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 19 S C 2.045 176.646 174.600 0.000 0.000 1.026 19 S CA 1.471 59.673 58.200 0.004 0.000 0.981 19 S CB -1.099 62.109 63.200 0.013 0.000 0.818 19 S HN 0.643 nan 8.310 nan 0.000 0.472 20 G N 1.849 110.649 108.800 -0.001 0.000 2.440 20 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.218 20 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.218 20 G C 1.646 176.540 174.900 -0.009 0.000 1.154 20 G CA 0.966 46.065 45.100 -0.003 0.000 0.767 20 G HN 0.754 nan 8.290 nan 0.000 0.552 21 A N 0.096 122.907 122.820 -0.015 0.000 1.877 21 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 21 A C 2.619 180.183 177.584 -0.033 0.000 1.186 21 A CA 1.886 53.909 52.037 -0.024 0.000 0.620 21 A CB -0.712 18.272 19.000 -0.027 0.000 0.822 21 A HN 0.270 nan 8.150 nan 0.000 0.443 22 V N 0.900 120.793 119.914 -0.034 0.000 2.343 22 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 22 V C 2.438 178.515 176.094 -0.029 0.000 1.051 22 V CA 2.366 64.638 62.300 -0.045 0.000 1.036 22 V CB -1.177 30.621 31.823 -0.042 0.000 0.654 22 V HN 0.786 nan 8.190 nan 0.000 0.451 23 N N 0.396 119.090 118.700 -0.010 0.000 2.104 23 N HA -0.237 4.503 4.740 -0.000 0.000 0.190 23 N C 1.854 177.362 175.510 -0.002 0.000 1.024 23 N CA 1.859 54.910 53.050 0.003 0.000 0.853 23 N CB -0.237 38.255 38.487 0.008 0.000 1.008 23 N HN 0.444 nan 8.380 nan 0.000 0.424 24 K N -0.080 120.314 120.400 -0.010 0.000 2.025 24 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 24 K C 1.916 178.506 176.600 -0.016 0.000 1.049 24 K CA 1.566 57.846 56.287 -0.011 0.000 0.933 24 K CB -0.168 32.324 32.500 -0.014 0.000 0.714 24 K HN 0.245 nan 8.250 nan 0.000 0.438 25 V N -0.440 119.454 119.914 -0.033 0.000 2.427 25 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 25 V C 1.976 178.049 176.094 -0.035 0.000 1.051 25 V CA 1.413 63.684 62.300 -0.048 0.000 1.048 25 V CB -0.652 31.120 31.823 -0.084 0.000 0.666 25 V HN 0.205 nan 8.190 nan 0.000 0.456 26 L N 1.488 122.698 121.223 -0.023 0.000 2.179 26 L HA -0.029 4.310 4.340 -0.000 0.000 0.208 26 L C 2.947 179.837 176.870 0.034 0.000 1.096 26 L CA 1.564 56.409 54.840 0.008 0.000 0.779 26 L CB -1.275 40.797 42.059 0.021 0.000 0.922 26 L HN 0.555 nan 8.230 nan 0.000 0.443 27 T N -2.740 111.828 114.554 0.024 0.000 2.915 27 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 27 T C 1.739 176.457 174.700 0.029 0.000 1.071 27 T CA 0.777 62.894 62.100 0.028 0.000 1.132 27 T CB -0.255 68.624 68.868 0.019 0.000 0.878 27 T HN 0.253 nan 8.240 nan 0.000 0.479 28 K N 0.688 121.101 120.400 0.023 0.000 2.360 28 K HA 0.131 4.451 4.320 -0.000 0.000 0.201 28 K C 1.665 178.295 176.600 0.049 0.000 1.046 28 K CA 0.727 57.030 56.287 0.027 0.000 0.945 28 K CB -0.216 32.293 32.500 0.015 0.000 0.750 28 K HN 0.425 nan 8.250 nan 0.000 0.464 29 L N 0.577 121.839 121.223 0.065 0.000 2.640 29 L HA 0.096 4.436 4.340 -0.000 0.000 0.230 29 L C 0.075 177.002 176.870 0.096 0.000 1.123 29 L CA -0.073 54.830 54.840 0.105 0.000 0.900 29 L CB 0.144 42.288 42.059 0.142 0.000 1.146 29 L HN 0.119 nan 8.230 nan 0.000 0.484 30 E N 0.918 121.161 120.200 0.071 0.000 2.418 30 E HA -0.017 4.333 4.350 -0.000 0.000 0.261 30 E C -1.510 175.120 176.600 0.048 0.000 1.070 30 E CA -1.251 55.184 56.400 0.058 0.000 0.931 30 E CB 0.339 30.065 29.700 0.044 0.000 0.954 30 E HN -0.028 nan 8.360 nan 0.000 0.439 31 P HA -0.079 nan 4.420 nan 0.000 0.237 31 P C -0.006 177.325 177.300 0.050 0.000 1.178 31 P CA 0.711 63.834 63.100 0.039 0.000 0.766 31 P CB 0.269 31.985 31.700 0.027 0.000 0.876 32 D N -0.302 120.134 120.400 0.061 0.000 2.084 32 D HA -0.066 4.573 4.640 -0.000 0.000 0.194 32 D C 0.574 176.934 176.300 0.102 0.000 0.990 32 D CA 0.996 55.038 54.000 0.071 0.000 0.826 32 D CB -0.294 40.547 40.800 0.070 0.000 0.971 32 D HN 0.026 nan 8.370 nan 0.000 0.453 33 V N 2.309 122.296 119.914 0.123 0.000 2.446 33 V HA -0.024 4.096 4.120 -0.000 0.000 0.276 33 V C 1.503 177.661 176.094 0.106 0.000 1.030 33 V CA 0.262 62.647 62.300 0.142 0.000 1.033 33 V CB 1.268 33.180 31.823 0.149 0.000 0.993 33 V HN 0.197 nan 8.190 nan 0.000 0.477 34 S N 3.192 118.958 115.700 0.109 0.000 2.503 34 S HA 0.188 4.658 4.470 -0.000 0.000 0.215 34 S C 0.526 175.141 174.600 0.026 0.000 1.003 34 S CA -0.100 58.136 58.200 0.059 0.000 0.910 34 S CB 0.206 63.432 63.200 0.043 0.000 0.790 34 S HN 0.688 nan 8.310 nan 0.000 0.514 35 K N 0.589 121.027 120.400 0.063 0.000 2.588 35 K HA 0.520 4.840 4.320 -0.000 0.000 0.250 35 K C -2.040 174.634 176.600 0.124 0.000 0.972 35 K CA -0.605 55.679 56.287 -0.006 0.000 0.821 35 K CB 1.343 33.675 32.500 -0.279 0.000 1.249 35 K HN 0.211 nan 8.250 nan 0.000 0.442 36 I N 2.141 122.764 120.570 0.088 0.000 2.493 36 I HA 0.363 4.533 4.170 -0.000 0.000 0.298 36 I C -0.535 175.642 176.117 0.100 0.000 0.998 36 I CA -0.525 60.852 61.300 0.128 0.000 1.137 36 I CB 1.785 39.839 38.000 0.091 0.000 1.310 36 I HN 0.515 nan 8.210 nan 0.000 0.445 37 D N 6.333 126.818 120.400 0.141 0.000 2.584 37 D HA 0.353 4.993 4.640 -0.000 0.000 0.238 37 D C -1.052 175.325 176.300 0.129 0.000 1.302 37 D CA -0.171 53.900 54.000 0.119 0.000 0.884 37 D CB 0.893 41.779 40.800 0.143 0.000 1.456 37 D HN 0.282 nan 8.370 nan 0.000 0.528 38 I N 1.070 121.696 120.570 0.093 0.000 2.385 38 I HA 0.255 4.425 4.170 -0.000 0.000 0.294 38 I C 0.523 176.681 176.117 0.069 0.000 0.988 38 I CA -0.411 60.940 61.300 0.085 0.000 1.265 38 I CB 1.864 39.901 38.000 0.061 0.000 1.388 38 I HN 0.109 nan 8.210 nan 0.000 0.480 39 S N 6.239 121.982 115.700 0.071 0.000 2.669 39 S HA 0.345 4.815 4.470 -0.000 0.000 0.315 39 S C 0.773 175.401 174.600 0.048 0.000 1.106 39 S CA -0.704 57.529 58.200 0.055 0.000 1.107 39 S CB 0.705 63.941 63.200 0.059 0.000 0.990 39 S HN 0.728 nan 8.310 nan 0.000 0.471 40 L N 3.855 125.100 121.223 0.036 0.000 2.012 40 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 40 L C 2.032 178.919 176.870 0.028 0.000 1.073 40 L CA 1.883 56.740 54.840 0.029 0.000 0.748 40 L CB -0.237 41.835 42.059 0.021 0.000 0.891 40 L HN 0.677 nan 8.230 nan 0.000 0.431 41 E N -0.008 120.209 120.200 0.027 0.000 2.077 41 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 41 E C 2.043 178.660 176.600 0.028 0.000 0.989 41 E CA 1.365 57.780 56.400 0.025 0.000 0.800 41 E CB 0.037 29.751 29.700 0.023 0.000 0.746 41 E HN 0.357 nan 8.360 nan 0.000 0.452 42 K N -0.205 120.216 120.400 0.035 0.000 2.379 42 K HA 0.108 4.428 4.320 -0.000 0.000 0.194 42 K C -0.207 176.419 176.600 0.043 0.000 1.031 42 K CA 0.122 56.432 56.287 0.039 0.000 1.037 42 K CB 0.417 32.944 32.500 0.045 0.000 0.824 42 K HN 0.014 nan 8.250 nan 0.000 0.516 43 Q N 0.447 120.274 119.800 0.045 0.000 2.478 43 Q HA -0.191 4.149 4.340 -0.000 0.000 0.286 43 Q C -1.137 174.904 176.000 0.069 0.000 1.299 43 Q CA 0.474 56.306 55.803 0.050 0.000 0.826 43 Q CB -1.699 27.063 28.738 0.040 0.000 1.199 43 Q HN 0.307 nan 8.270 nan 0.000 0.451 44 L N -0.286 120.986 121.223 0.082 0.000 2.354 44 L HA 0.782 5.122 4.340 -0.000 0.000 0.269 44 L C -0.029 176.923 176.870 0.138 0.000 1.005 44 L CA -1.186 53.722 54.840 0.113 0.000 0.819 44 L CB 2.233 44.353 42.059 0.101 0.000 1.311 44 L HN -0.156 nan 8.230 nan 0.000 0.423 45 V N 0.693 120.729 119.914 0.204 0.000 2.488 45 V HA 0.273 4.393 4.120 -0.000 0.000 0.293 45 V C -1.356 174.943 176.094 0.342 0.000 1.027 45 V CA -0.627 61.813 62.300 0.234 0.000 0.862 45 V CB 1.824 33.766 31.823 0.198 0.000 1.008 45 V HN 0.671 nan 8.190 nan 0.000 0.428 46 D N 3.354 123.936 120.400 0.303 0.000 2.280 46 D HA 0.575 5.215 4.640 -0.000 0.000 0.236 46 D C -0.532 176.004 176.300 0.393 0.000 1.082 46 D CA -0.116 54.101 54.000 0.361 0.000 0.834 46 D CB 2.101 43.149 40.800 0.412 0.000 1.100 46 D HN 0.325 nan 8.370 nan 0.000 0.486 47 V N 3.427 123.587 119.914 0.409 0.000 2.409 47 V HA 0.305 4.424 4.120 -0.000 0.000 0.291 47 V C -0.829 175.418 176.094 0.255 0.000 1.020 47 V CA -0.846 61.687 62.300 0.388 0.000 0.848 47 V CB 0.621 32.699 31.823 0.424 0.000 0.990 47 V HN 0.491 nan 8.190 nan 0.000 0.430 48 Y N 2.870 123.257 120.300 0.145 0.000 2.353 48 Y HA 0.652 5.202 4.550 -0.000 0.000 0.340 48 Y C 0.597 176.538 175.900 0.068 0.000 0.972 48 Y CA -0.104 58.031 58.100 0.059 0.000 1.157 48 Y CB 1.981 40.443 38.460 0.002 0.000 1.157 48 Y HN 0.664 nan 8.280 nan 0.000 0.495 49 T N 0.255 114.893 114.554 0.140 0.000 2.802 49 T HA 0.216 4.566 4.350 -0.000 0.000 0.311 49 T C 0.292 175.058 174.700 0.110 0.000 1.405 49 T CA -0.483 61.713 62.100 0.159 0.000 1.016 49 T CB 1.135 70.156 68.868 0.256 0.000 1.352 49 T HN 0.573 nan 8.240 nan 0.000 0.498 50 T N 1.234 115.854 114.554 0.109 0.000 3.145 50 T HA 0.451 4.800 4.350 -0.000 0.000 0.255 50 T C 0.540 175.299 174.700 0.099 0.000 1.039 50 T CA -0.210 61.940 62.100 0.085 0.000 0.928 50 T CB -0.466 68.432 68.868 0.050 0.000 1.029 50 T HN 0.339 nan 8.240 nan 0.000 0.554 51 L N 1.549 122.869 121.223 0.162 0.000 2.343 51 L HA 0.504 4.844 4.340 -0.000 0.000 0.275 51 L C -2.412 174.620 176.870 0.270 0.000 1.056 51 L CA -2.793 52.130 54.840 0.139 0.000 0.804 51 L CB 1.053 43.205 42.059 0.154 0.000 1.203 51 L HN -0.116 nan 8.230 nan 0.000 0.440 52 P HA -0.033 nan 4.420 nan 0.000 0.271 52 P C 0.090 177.469 177.300 0.132 0.000 1.216 52 P CA -0.083 63.135 63.100 0.197 0.000 0.776 52 P CB 0.360 32.132 31.700 0.119 0.000 0.881 53 Y N 3.878 124.087 120.300 -0.152 0.000 2.132 53 Y HA -0.381 4.169 4.550 -0.000 0.000 0.280 53 Y C 1.238 177.032 175.900 -0.177 0.000 1.193 53 Y CA 2.489 60.273 58.100 -0.527 0.000 1.157 53 Y CB -0.688 37.495 38.460 -0.462 0.000 0.966 53 Y HN 0.420 nan 8.280 nan 0.000 0.511 54 D N -0.527 119.848 120.400 -0.040 0.000 2.084 54 D HA -0.221 4.419 4.640 -0.000 0.000 0.196 54 D C 1.889 178.142 176.300 -0.078 0.000 0.985 54 D CA 1.450 55.418 54.000 -0.053 0.000 0.826 54 D CB -0.985 39.865 40.800 0.084 0.000 0.978 54 D HN 0.383 nan 8.370 nan 0.000 0.456 55 F N 1.833 121.712 119.950 -0.117 0.000 2.027 55 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 55 F C 2.037 177.745 175.800 -0.153 0.000 1.129 55 F CA 1.491 59.432 58.000 -0.097 0.000 1.195 55 F CB -0.219 38.758 39.000 -0.039 0.000 0.960 55 F HN -0.122 nan 8.300 nan 0.000 0.485 56 I N 0.138 120.657 120.570 -0.084 0.000 2.423 56 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 56 I C 2.343 178.167 176.117 -0.488 0.000 1.151 56 I CA 1.054 62.205 61.300 -0.248 0.000 1.421 56 I CB -1.322 36.666 38.000 -0.019 0.000 1.079 56 I HN 0.332 nan 8.210 nan 0.000 0.431 57 L N 1.135 122.044 121.223 -0.525 0.000 2.023 57 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 57 L C 2.435 179.074 176.870 -0.385 0.000 1.073 57 L CA 1.883 56.404 54.840 -0.532 0.000 0.745 57 L CB -0.741 41.032 42.059 -0.476 0.000 0.900 57 L HN 0.008 nan 8.230 nan 0.000 0.435 58 E N -0.213 119.799 120.200 -0.314 0.000 2.085 58 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 58 E C 2.128 178.549 176.600 -0.298 0.000 0.994 58 E CA 1.091 57.337 56.400 -0.257 0.000 0.801 58 E CB -0.080 29.495 29.700 -0.209 0.000 0.743 58 E HN 0.259 nan 8.360 nan 0.000 0.453 59 K N 0.053 120.210 120.400 -0.406 0.000 2.020 59 K HA -0.137 4.183 4.320 -0.000 0.000 0.212 59 K C 2.308 178.733 176.600 -0.291 0.000 1.050 59 K CA 1.391 57.450 56.287 -0.380 0.000 0.929 59 K CB -0.603 31.614 32.500 -0.472 0.000 0.714 59 K HN 0.284 nan 8.250 nan 0.000 0.443 60 I N 0.914 121.280 120.570 -0.340 0.000 2.394 60 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 60 I C 2.238 178.214 176.117 -0.234 0.000 1.136 60 I CA 1.044 62.160 61.300 -0.308 0.000 1.425 60 I CB -0.094 37.624 38.000 -0.470 0.000 1.079 60 I HN 0.117 nan 8.210 nan 0.000 0.425 61 K N 0.683 120.944 120.400 -0.230 0.000 2.097 61 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 61 K C 1.838 178.364 176.600 -0.124 0.000 1.050 61 K CA 0.874 57.068 56.287 -0.156 0.000 0.938 61 K CB 0.039 32.455 32.500 -0.140 0.000 0.718 61 K HN 0.098 nan 8.250 nan 0.000 0.442 62 K N 0.566 120.883 120.400 -0.139 0.000 2.555 62 K HA -0.045 4.275 4.320 -0.000 0.000 0.193 62 K C 1.546 178.091 176.600 -0.091 0.000 1.032 62 K CA 1.168 57.389 56.287 -0.110 0.000 1.004 62 K CB 0.063 32.490 32.500 -0.122 0.000 0.804 62 K HN 0.340 nan 8.250 nan 0.000 0.496 63 T N -3.151 111.346 114.554 -0.095 0.000 3.100 63 T HA 0.109 4.459 4.350 -0.000 0.000 0.253 63 T C 1.343 176.008 174.700 -0.057 0.000 1.118 63 T CA 0.595 62.651 62.100 -0.073 0.000 1.058 63 T CB 0.127 68.951 68.868 -0.074 0.000 0.953 63 T HN 0.282 nan 8.240 nan 0.000 0.515 64 G N 1.755 110.520 108.800 -0.059 0.000 2.148 64 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 64 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 64 G C -0.062 174.816 174.900 -0.038 0.000 0.981 64 G CA -0.053 45.020 45.100 -0.044 0.000 0.670 64 G HN 0.589 nan 8.290 nan 0.000 0.528 65 K N 0.818 121.191 120.400 -0.045 0.000 2.172 65 K HA 0.325 4.645 4.320 -0.000 0.000 0.276 65 K C 0.386 176.966 176.600 -0.033 0.000 1.013 65 K CA -0.721 55.545 56.287 -0.034 0.000 0.913 65 K CB 1.515 33.995 32.500 -0.034 0.000 1.055 65 K HN 0.461 nan 8.250 nan 0.000 0.461 66 E N 2.283 122.472 120.200 -0.018 0.000 2.491 66 E HA -0.025 4.325 4.350 -0.000 0.000 0.250 66 E C -0.727 175.873 176.600 -0.000 0.000 1.061 66 E CA -0.076 56.319 56.400 -0.008 0.000 0.942 66 E CB 0.396 30.096 29.700 0.000 0.000 0.957 66 E HN 0.147 nan 8.360 nan 0.000 0.480 67 V N 6.775 126.689 119.914 -0.001 0.000 2.372 67 V HA 0.056 4.176 4.120 -0.000 0.000 0.261 67 V C 1.294 177.419 176.094 0.052 0.000 1.055 67 V CA -0.312 62.006 62.300 0.031 0.000 0.930 67 V CB 0.871 32.708 31.823 0.023 0.000 1.031 67 V HN 0.683 nan 8.190 nan 0.000 0.479 68 R N 2.986 123.522 120.500 0.059 0.000 2.083 68 R HA -0.061 4.279 4.340 -0.000 0.000 0.237 68 R C 0.986 177.327 176.300 0.069 0.000 1.137 68 R CA 1.457 57.590 56.100 0.055 0.000 0.951 68 R CB -0.016 30.314 30.300 0.050 0.000 0.851 68 R HN 0.931 nan 8.270 nan 0.000 0.434 69 S N -3.616 112.145 115.700 0.101 0.000 2.661 69 S HA 0.787 5.257 4.470 -0.000 0.000 0.268 69 S C -0.459 174.236 174.600 0.158 0.000 1.162 69 S CA -0.557 57.703 58.200 0.100 0.000 0.817 69 S CB 1.691 64.918 63.200 0.046 0.000 1.141 69 S HN 0.368 nan 8.310 nan 0.000 0.477 70 G N -0.454 108.401 108.800 0.091 0.000 2.576 70 G HA2 0.670 4.630 3.960 -0.000 0.000 0.290 70 G HA3 0.670 4.630 3.960 -0.000 0.000 0.290 70 G C -2.060 172.759 174.900 -0.136 0.000 1.442 70 G CA -0.707 44.383 45.100 -0.017 0.000 0.792 70 G HN 0.802 nan 8.290 nan 0.000 0.491 71 K N -0.491 119.732 120.400 -0.295 0.000 2.675 71 K HA 0.355 4.675 4.320 -0.000 0.000 0.280 71 K C -1.588 174.857 176.600 -0.258 0.000 0.993 71 K CA -0.633 55.471 56.287 -0.304 0.000 0.863 71 K CB 2.120 34.483 32.500 -0.229 0.000 1.438 71 K HN 0.663 nan 8.250 nan 0.000 0.389 72 Q N 2.651 122.329 119.800 -0.203 0.000 2.257 72 Q HA 0.596 4.936 4.340 -0.000 0.000 0.262 72 Q C -1.307 174.570 176.000 -0.206 0.000 0.997 72 Q CA -0.763 54.984 55.803 -0.092 0.000 0.873 72 Q CB 1.310 30.055 28.738 0.011 0.000 1.312 72 Q HN 0.507 nan 8.270 nan 0.000 0.450 73 L N 0.000 121.047 121.223 -0.293 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 73 L CA 0.000 54.705 54.840 -0.226 0.000 0.813 73 L CB 0.000 41.874 42.059 -0.309 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502