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 3kiu_1_j DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.602 176.600 0.003 0.000 0.988 3 K CA 0.000 56.289 56.287 0.003 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N 3.060 123.632 120.570 0.003 0.000 2.365 4 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 4 I C 0.029 176.149 176.117 0.004 0.000 1.004 4 I CA -0.105 61.197 61.300 0.003 0.000 1.311 4 I CB 1.016 39.018 38.000 0.003 0.000 1.401 4 I HN 0.068 nan 8.210 nan 0.000 0.491 5 R N 6.803 127.306 120.500 0.005 0.000 2.229 5 R HA 0.638 4.978 4.340 -0.000 0.000 0.328 5 R C -1.048 175.256 176.300 0.007 0.000 1.009 5 R CA -0.732 55.372 56.100 0.007 0.000 0.864 5 R CB 0.668 30.972 30.300 0.008 0.000 1.085 5 R HN 0.670 nan 8.270 nan 0.000 0.453 6 I N 1.527 122.102 120.570 0.008 0.000 2.389 6 I HA 0.442 4.612 4.170 -0.000 0.000 0.288 6 I C -0.925 175.200 176.117 0.013 0.000 0.999 6 I CA -0.538 60.767 61.300 0.009 0.000 1.129 6 I CB 1.775 39.779 38.000 0.007 0.000 1.288 6 I HN 0.247 nan 8.210 nan 0.000 0.444 7 K N 7.368 127.776 120.400 0.014 0.000 2.265 7 K HA 0.558 4.878 4.320 -0.000 0.000 0.267 7 K C -1.162 175.451 176.600 0.022 0.000 0.994 7 K CA -0.422 55.877 56.287 0.021 0.000 0.860 7 K CB 2.118 34.631 32.500 0.022 0.000 1.099 7 K HN 0.719 nan 8.250 nan 0.000 0.448 8 L N 4.339 125.580 121.223 0.030 0.000 2.294 8 L HA 0.444 4.784 4.340 -0.000 0.000 0.283 8 L C 0.560 177.464 176.870 0.057 0.000 1.015 8 L CA -0.455 54.405 54.840 0.033 0.000 0.831 8 L CB 1.203 43.278 42.059 0.027 0.000 1.217 8 L HN 0.410 nan 8.230 nan 0.000 0.420 9 R N 1.325 121.857 120.500 0.054 0.000 3.067 9 R HA 0.921 5.261 4.340 -0.000 0.000 0.222 9 R C -0.104 176.244 176.300 0.081 0.000 1.551 9 R CA -0.481 55.671 56.100 0.087 0.000 1.034 9 R CB 1.582 31.921 30.300 0.065 0.000 1.889 9 R HN 0.702 nan 8.270 nan 0.000 0.526 10 G N -0.781 108.066 108.800 0.078 0.000 2.347 10 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.341 10 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.341 10 G C -0.410 174.632 174.900 0.237 0.000 1.287 10 G CA -0.774 44.320 45.100 -0.011 0.000 0.984 10 G HN 0.487 nan 8.290 nan 0.000 0.526 11 F N -0.306 119.666 119.950 0.036 0.000 2.653 11 F HA 0.260 4.787 4.527 -0.000 0.000 0.288 11 F C 1.150 177.041 175.800 0.152 0.000 1.121 11 F CA 0.128 58.105 58.000 -0.039 0.000 1.384 11 F CB 0.767 39.740 39.000 -0.045 0.000 1.115 11 F HN 0.358 nan 8.300 nan 0.000 0.599 12 D N 0.218 120.863 120.400 0.409 0.000 2.198 12 D HA 0.041 4.681 4.640 -0.000 0.000 0.245 12 D C 0.868 177.396 176.300 0.381 0.000 1.079 12 D CA -0.097 54.126 54.000 0.371 0.000 0.854 12 D CB 0.788 41.692 40.800 0.173 0.000 1.148 12 D HN 0.214 nan 8.370 nan 0.000 0.456 13 H N 3.170 122.303 119.070 0.104 0.000 2.520 13 H HA 0.165 4.721 4.556 -0.000 0.000 0.279 13 H C 0.718 176.001 175.328 -0.075 0.000 0.990 13 H CA 0.347 56.291 56.048 -0.173 0.000 1.288 13 H CB 0.136 29.593 29.762 -0.508 0.000 1.446 13 H HN 0.345 nan 8.280 nan 0.000 0.538 14 K N 0.878 120.858 120.400 -0.700 0.000 2.362 14 K HA -0.046 4.274 4.320 -0.000 0.000 0.200 14 K C 1.803 178.284 176.600 -0.197 0.000 1.046 14 K CA 1.555 57.549 56.287 -0.490 0.000 0.952 14 K CB 0.237 32.479 32.500 -0.429 0.000 0.753 14 K HN 0.559 nan 8.250 nan 0.000 0.466 15 T N -1.690 112.796 114.554 -0.113 0.000 3.018 15 T HA 0.052 4.402 4.350 -0.000 0.000 0.246 15 T C 1.606 176.290 174.700 -0.026 0.000 1.026 15 T CA -0.343 61.726 62.100 -0.051 0.000 1.081 15 T CB -0.041 68.814 68.868 -0.023 0.000 0.970 15 T HN 0.041 nan 8.240 nan 0.000 0.475 16 L N 1.516 122.739 121.223 0.000 0.000 2.456 16 L HA 0.109 4.449 4.340 -0.000 0.000 0.224 16 L C 1.432 178.303 176.870 0.001 0.000 1.148 16 L CA 2.002 56.857 54.840 0.026 0.000 0.825 16 L CB -0.869 41.246 42.059 0.095 0.000 0.937 16 L HN 0.302 nan 8.230 nan 0.000 0.450 17 D N -0.395 119.986 120.400 -0.031 0.000 2.277 17 D HA 0.020 4.660 4.640 -0.000 0.000 0.209 17 D C 2.211 178.493 176.300 -0.029 0.000 0.970 17 D CA 1.046 55.027 54.000 -0.032 0.000 0.874 17 D CB 0.459 41.226 40.800 -0.055 0.000 0.982 17 D HN 0.311 nan 8.370 nan 0.000 0.504 18 A N -0.124 122.674 122.820 -0.036 0.000 1.902 18 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 18 A C 2.236 179.809 177.584 -0.018 0.000 1.181 18 A CA 1.656 53.676 52.037 -0.029 0.000 0.623 18 A CB -0.706 18.274 19.000 -0.033 0.000 0.818 18 A HN 0.211 nan 8.150 nan 0.000 0.443 19 S N -0.594 115.097 115.700 -0.015 0.000 2.500 19 S HA 0.113 4.583 4.470 -0.000 0.000 0.239 19 S C 1.814 176.410 174.600 -0.006 0.000 0.989 19 S CA 0.921 59.116 58.200 -0.009 0.000 0.951 19 S CB -0.170 63.025 63.200 -0.007 0.000 0.759 19 S HN 0.772 nan 8.310 nan 0.000 0.523 20 A N 0.722 123.539 122.820 -0.006 0.000 1.963 20 A HA 0.197 4.517 4.320 -0.000 0.000 0.207 20 A C 1.729 179.310 177.584 -0.004 0.000 1.243 20 A CA 0.134 52.170 52.037 -0.002 0.000 0.728 20 A CB -0.358 18.643 19.000 0.001 0.000 0.895 20 A HN 0.414 nan 8.150 nan 0.000 0.467 21 Q N -0.737 119.058 119.800 -0.008 0.000 2.515 21 Q HA -0.032 4.308 4.340 -0.000 0.000 0.214 21 Q C 1.652 177.647 176.000 -0.008 0.000 0.971 21 Q CA 0.705 56.503 55.803 -0.009 0.000 0.952 21 Q CB 0.125 28.856 28.738 -0.012 0.000 0.999 21 Q HN 0.425 nan 8.270 nan 0.000 0.524 22 K N 0.185 120.580 120.400 -0.008 0.000 2.309 22 K HA 0.105 4.425 4.320 -0.000 0.000 0.210 22 K C 1.395 177.992 176.600 -0.005 0.000 1.114 22 K CA 0.407 56.690 56.287 -0.007 0.000 0.912 22 K CB -0.076 32.419 32.500 -0.009 0.000 1.198 22 K HN 0.233 nan 8.250 nan 0.000 0.471 23 I N 2.044 122.612 120.570 -0.004 0.000 3.164 23 I HA -0.162 4.008 4.170 -0.000 0.000 0.278 23 I C 1.648 177.764 176.117 -0.002 0.000 1.320 23 I CA 0.319 61.617 61.300 -0.003 0.000 1.422 23 I CB 0.069 38.068 38.000 -0.002 0.000 1.066 23 I HN -0.110 nan 8.210 nan 0.000 0.503 24 V N -0.008 119.905 119.914 -0.002 0.000 2.788 24 V HA -0.042 4.078 4.120 -0.000 0.000 0.241 24 V C 1.972 178.065 176.094 -0.002 0.000 1.083 24 V CA 0.954 63.253 62.300 -0.001 0.000 1.103 24 V CB -0.108 31.714 31.823 -0.001 0.000 0.800 24 V HN 0.343 nan 8.190 nan 0.000 0.476 25 E N 0.809 121.008 120.200 -0.003 0.000 2.435 25 E HA 0.135 4.485 4.350 -0.000 0.000 0.195 25 E C 1.519 178.117 176.600 -0.003 0.000 1.029 25 E CA 0.740 57.139 56.400 -0.003 0.000 0.865 25 E CB 0.085 29.783 29.700 -0.004 0.000 0.833 25 E HN 0.513 nan 8.360 nan 0.000 0.510 26 A N 0.285 123.103 122.820 -0.003 0.000 2.507 26 A HA 0.535 4.855 4.320 -0.000 0.000 0.270 26 A C 1.309 178.892 177.584 -0.002 0.000 1.318 26 A CA 0.437 52.472 52.037 -0.003 0.000 0.924 26 A CB 0.232 19.230 19.000 -0.004 0.000 1.061 26 A HN 0.206 nan 8.150 nan 0.000 0.516 27 A N -0.668 122.151 122.820 -0.002 0.000 1.895 27 A HA 0.234 4.554 4.320 -0.000 0.000 0.198 27 A C 1.796 179.379 177.584 -0.001 0.000 1.709 27 A CA 0.239 52.275 52.037 -0.001 0.000 1.194 27 A CB 0.006 19.006 19.000 -0.001 0.000 1.260 27 A HN 0.309 nan 8.150 nan 0.000 0.441 28 R N 0.226 120.725 120.500 -0.001 0.000 2.120 28 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 28 R C 2.322 178.621 176.300 -0.001 0.000 1.123 28 R CA 1.648 57.748 56.100 -0.001 0.000 0.975 28 R CB -0.166 30.133 30.300 -0.001 0.000 0.866 28 R HN 0.548 nan 8.270 nan 0.000 0.446 29 R N 0.188 120.687 120.500 -0.001 0.000 2.140 29 R HA 0.064 4.404 4.340 -0.000 0.000 0.213 29 R C 1.293 177.592 176.300 -0.001 0.000 1.059 29 R CA 0.968 57.067 56.100 -0.001 0.000 1.000 29 R CB 0.200 30.498 30.300 -0.002 0.000 0.910 29 R HN -0.009 nan 8.270 nan 0.000 0.455 30 S N -0.048 115.651 115.700 -0.001 0.000 2.603 30 S HA 0.185 4.655 4.470 -0.000 0.000 0.229 30 S C 0.538 175.138 174.600 -0.001 0.000 0.972 30 S CA 0.483 58.682 58.200 -0.001 0.000 0.935 30 S CB 0.617 63.816 63.200 -0.002 0.000 0.769 30 S HN 0.712 nan 8.310 nan 0.000 0.536 31 G N 0.527 109.327 108.800 -0.001 0.000 2.553 31 G HA2 0.414 4.374 3.960 -0.000 0.000 0.106 31 G HA3 0.414 4.374 3.960 -0.000 0.000 0.106 31 G C -0.510 174.390 174.900 -0.000 0.000 1.126 31 G CA -0.354 44.745 45.100 -0.001 0.000 1.075 31 G HN 0.428 nan 8.290 nan 0.000 0.472 32 A N -0.182 122.638 122.820 -0.000 0.000 2.325 32 A HA 0.599 4.919 4.320 -0.000 0.000 0.260 32 A C 0.776 178.360 177.584 0.000 0.000 1.133 32 A CA 0.626 52.663 52.037 0.000 0.000 0.801 32 A CB -0.255 18.745 19.000 0.000 0.000 1.092 32 A HN 0.707 nan 8.150 nan 0.000 0.504 33 Q N -1.665 118.135 119.800 0.001 0.000 2.308 33 Q HA 0.560 4.900 4.340 -0.000 0.000 0.207 33 Q C -0.751 175.250 176.000 0.001 0.000 1.035 33 Q CA -0.481 55.322 55.803 0.001 0.000 1.008 33 Q CB 0.837 29.575 28.738 0.001 0.000 1.168 33 Q HN 0.488 nan 8.270 nan 0.000 0.565 34 V N -0.292 119.623 119.914 0.001 0.000 3.181 34 V HA 0.291 4.411 4.120 -0.000 0.000 0.308 34 V C -0.909 175.186 176.094 0.002 0.000 1.214 34 V CA -0.965 61.336 62.300 0.002 0.000 1.053 34 V CB 2.268 34.092 31.823 0.001 0.000 1.069 34 V HN 0.913 nan 8.190 nan 0.000 0.441 35 S N 0.833 116.535 115.700 0.003 0.000 2.422 35 S HA 0.610 5.080 4.470 -0.000 0.000 0.298 35 S C 0.424 175.026 174.600 0.004 0.000 1.118 35 S CA -0.052 58.150 58.200 0.003 0.000 1.083 35 S CB 0.798 64.000 63.200 0.004 0.000 0.971 35 S HN 1.591 nan 8.310 nan 0.000 0.478 36 G N 3.771 112.573 108.800 0.003 0.000 2.497 36 G HA2 0.181 4.141 3.960 -0.000 0.000 0.228 36 G HA3 0.181 4.141 3.960 -0.000 0.000 0.228 36 G C -2.628 172.274 174.900 0.004 0.000 1.190 36 G CA -0.811 44.291 45.100 0.003 0.000 0.857 36 G HN 0.605 nan 8.290 nan 0.000 0.526 37 P HA 0.076 nan 4.420 nan 0.000 0.257 37 P C 0.352 177.657 177.300 0.008 0.000 1.189 37 P CA 0.318 63.421 63.100 0.006 0.000 0.780 37 P CB 0.154 31.857 31.700 0.004 0.000 0.772 38 I N 3.124 123.700 120.570 0.010 0.000 2.312 38 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 38 I C -2.341 173.785 176.117 0.015 0.000 1.031 38 I CA -3.034 58.273 61.300 0.012 0.000 1.293 38 I CB 1.415 39.422 38.000 0.012 0.000 1.403 38 I HN 0.119 nan 8.210 nan 0.000 0.484 39 P HA 0.210 nan 4.420 nan 0.000 0.280 39 P C -0.540 176.775 177.300 0.025 0.000 1.300 39 P CA -0.117 62.994 63.100 0.018 0.000 0.785 39 P CB 1.334 33.041 31.700 0.011 0.000 0.874 40 L N 6.739 127.984 121.223 0.036 0.000 2.397 40 L HA 0.260 4.600 4.340 -0.000 0.000 0.271 40 L C -1.492 175.408 176.870 0.050 0.000 1.148 40 L CA -2.089 52.775 54.840 0.041 0.000 0.825 40 L CB 0.850 42.937 42.059 0.047 0.000 1.117 40 L HN 0.232 nan 8.230 nan 0.000 0.456 41 P HA -0.015 nan 4.420 nan 0.000 0.263 41 P C -0.429 176.906 177.300 0.059 0.000 1.195 41 P CA -0.153 62.972 63.100 0.041 0.000 0.762 41 P CB 0.205 31.921 31.700 0.028 0.000 0.799 42 T N 4.632 119.231 114.554 0.076 0.000 2.939 42 T HA 0.025 4.375 4.350 -0.000 0.000 0.319 42 T C 0.935 175.662 174.700 0.046 0.000 1.082 42 T CA 0.019 62.178 62.100 0.099 0.000 1.133 42 T CB 0.061 68.998 68.868 0.115 0.000 1.019 42 T HN 0.255 nan 8.240 nan 0.000 0.548 43 R N 2.771 123.287 120.500 0.028 0.000 2.937 43 R HA 0.303 4.643 4.340 -0.000 0.000 0.264 43 R C -0.542 175.745 176.300 -0.023 0.000 1.334 43 R CA -0.386 55.719 56.100 0.008 0.000 1.516 43 R CB -0.244 30.069 30.300 0.022 0.000 1.187 43 R HN 0.395 nan 8.270 nan 0.000 0.609 44 V N 2.042 121.941 119.914 -0.025 0.000 2.872 44 V HA 0.131 4.251 4.120 -0.000 0.000 0.307 44 V C 0.908 176.986 176.094 -0.026 0.000 1.072 44 V CA 0.176 62.452 62.300 -0.040 0.000 1.148 44 V CB 0.641 32.445 31.823 -0.031 0.000 0.954 44 V HN 0.441 nan 8.190 nan 0.000 0.490 45 R N 2.592 123.086 120.500 -0.009 0.000 2.518 45 R HA 0.500 4.840 4.340 -0.000 0.000 0.296 45 R C -0.912 175.463 176.300 0.125 0.000 1.080 45 R CA -0.865 55.261 56.100 0.044 0.000 0.922 45 R CB 1.102 31.470 30.300 0.112 0.000 1.184 45 R HN 0.664 nan 8.270 nan 0.000 0.445 46 R N 2.426 122.936 120.500 0.018 0.000 2.500 46 R HA 0.420 4.760 4.340 -0.000 0.000 0.277 46 R C -1.093 175.193 176.300 -0.024 0.000 1.026 46 R CA 0.046 56.167 56.100 0.035 0.000 1.058 46 R CB 0.597 30.847 30.300 -0.082 0.000 1.078 46 R HN 0.348 nan 8.270 nan 0.000 0.509 47 F N 0.140 120.066 119.950 -0.040 0.000 2.716 47 F HA 0.304 4.831 4.527 -0.000 0.000 0.354 47 F C -0.134 175.663 175.800 -0.005 0.000 1.168 47 F CA -0.454 57.548 58.000 0.004 0.000 1.045 47 F CB 1.960 41.001 39.000 0.068 0.000 1.311 47 F HN 0.263 nan 8.300 nan 0.000 0.477 48 T N 3.238 117.857 114.554 0.107 0.000 2.875 48 T HA 0.710 5.060 4.350 -0.000 0.000 0.284 48 T C -1.057 173.662 174.700 0.032 0.000 0.995 48 T CA -0.439 61.737 62.100 0.127 0.000 1.060 48 T CB 1.618 70.572 68.868 0.142 0.000 0.967 48 T HN 0.418 nan 8.240 nan 0.000 0.476 49 V N 4.890 124.781 119.914 -0.039 0.000 3.147 49 V HA 0.500 4.620 4.120 -0.000 0.000 0.299 49 V C -1.479 174.569 176.094 -0.077 0.000 1.302 49 V CA -1.237 61.037 62.300 -0.044 0.000 1.015 49 V CB 2.034 33.846 31.823 -0.018 0.000 1.086 49 V HN 0.832 nan 8.190 nan 0.000 0.437 50 I N 4.002 124.549 120.570 -0.038 0.000 2.396 50 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 50 I C 1.341 177.459 176.117 0.002 0.000 1.056 50 I CA -0.029 61.256 61.300 -0.025 0.000 1.365 50 I CB 0.309 38.307 38.000 -0.003 0.000 1.407 50 I HN 0.794 nan 8.210 nan 0.000 0.509 51 R N 5.012 125.508 120.500 -0.007 0.000 2.410 51 R HA -0.149 4.191 4.340 -0.000 0.000 0.207 51 R C 1.294 177.634 176.300 0.066 0.000 1.020 51 R CA 1.602 57.712 56.100 0.017 0.000 0.796 51 R CB -1.224 29.076 30.300 -0.001 0.000 0.771 51 R HN 0.887 nan 8.270 nan 0.000 0.435 52 G N 1.244 110.106 108.800 0.103 0.000 2.902 52 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.240 52 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.240 52 G C -1.446 173.560 174.900 0.177 0.000 1.244 52 G CA -0.502 44.703 45.100 0.176 0.000 0.862 52 G HN 0.366 nan 8.290 nan 0.000 0.603 53 P HA 0.154 nan 4.420 nan 0.000 0.261 53 P C 0.497 177.950 177.300 0.255 0.000 1.268 53 P CA 0.304 63.505 63.100 0.170 0.000 0.833 53 P CB 0.379 32.156 31.700 0.128 0.000 1.231 54 F N 1.182 121.150 119.950 0.030 0.000 2.223 54 F HA 0.472 4.999 4.527 -0.000 0.000 0.229 54 F C -0.064 175.653 175.800 -0.139 0.000 1.066 54 F CA 0.197 58.166 58.000 -0.052 0.000 1.199 54 F CB 0.333 39.294 39.000 -0.065 0.000 1.539 54 F HN -0.428 nan 8.300 nan 0.000 0.554 55 K N 0.427 120.588 120.400 -0.398 0.000 2.716 55 K HA 0.284 4.604 4.320 -0.000 0.000 0.249 55 K C -1.523 174.620 176.600 -0.761 0.000 1.004 55 K CA -0.230 55.730 56.287 -0.544 0.000 0.968 55 K CB 0.705 32.831 32.500 -0.623 0.000 1.214 55 K HN 0.360 nan 8.250 nan 0.000 0.476 56 H N 1.381 120.433 119.070 -0.031 0.000 3.411 56 H HA 0.009 4.565 4.556 -0.000 0.000 0.232 56 H C 0.796 176.103 175.328 -0.034 0.000 1.322 56 H CA -0.373 55.665 56.048 -0.017 0.000 1.077 56 H CB 0.857 30.623 29.762 0.006 0.000 2.741 56 H HN 0.386 nan 8.280 nan 0.000 0.596 57 K N 1.242 121.635 120.400 -0.012 0.000 2.303 57 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 57 K C 0.370 176.961 176.600 -0.015 0.000 1.035 57 K CA 2.064 58.334 56.287 -0.028 0.000 0.934 57 K CB 0.218 32.685 32.500 -0.055 0.000 0.759 57 K HN 0.370 nan 8.250 nan 0.000 0.490 58 D N -1.097 119.303 120.400 0.001 0.000 2.406 58 D HA 0.012 4.652 4.640 -0.000 0.000 0.288 58 D C -0.425 175.864 176.300 -0.017 0.000 1.186 58 D CA 0.112 54.103 54.000 -0.015 0.000 1.098 58 D CB -0.396 40.397 40.800 -0.011 0.000 1.160 58 D HN 0.086 nan 8.370 nan 0.000 0.561 59 S N -0.016 115.665 115.700 -0.031 0.000 4.285 59 S HA -0.217 4.253 4.470 -0.000 0.000 0.181 59 S C 0.179 174.747 174.600 -0.055 0.000 0.439 59 S CA 0.672 58.845 58.200 -0.045 0.000 1.314 59 S CB -0.722 62.459 63.200 -0.031 0.000 1.972 59 S HN 0.408 nan 8.310 nan 0.000 0.313 60 R N 2.640 123.080 120.500 -0.100 0.000 3.212 60 R HA 0.770 5.110 4.340 -0.000 0.000 0.240 60 R C -0.590 175.603 176.300 -0.179 0.000 1.470 60 R CA -1.235 54.794 56.100 -0.119 0.000 1.041 60 R CB 0.769 30.996 30.300 -0.123 0.000 1.494 60 R HN 0.457 nan 8.270 nan 0.000 0.502 61 E N 0.403 120.475 120.200 -0.214 0.000 2.331 61 E HA 0.290 4.640 4.350 -0.000 0.000 0.275 61 E C -1.753 174.625 176.600 -0.370 0.000 0.895 61 E CA -0.775 55.468 56.400 -0.261 0.000 0.753 61 E CB 1.971 31.562 29.700 -0.181 0.000 1.216 61 E HN 0.771 nan 8.360 nan 0.000 0.434 62 H N 1.532 120.333 119.070 -0.448 0.000 2.930 62 H HA 0.560 5.116 4.556 -0.000 0.000 0.371 62 H C -1.265 173.794 175.328 -0.449 0.000 1.169 62 H CA -1.032 54.714 56.048 -0.505 0.000 1.157 62 H CB 0.958 30.605 29.762 -0.192 0.000 1.789 62 H HN 0.153 nan 8.280 nan 0.000 0.547 63 F N 0.273 120.314 119.950 0.152 0.000 2.585 63 F HA 0.447 4.974 4.527 -0.000 0.000 0.350 63 F C 0.232 176.051 175.800 0.031 0.000 1.074 63 F CA -1.023 56.999 58.000 0.037 0.000 1.032 63 F CB 1.489 40.480 39.000 -0.014 0.000 1.330 63 F HN 0.782 nan 8.300 nan 0.000 0.495 64 E N -0.131 120.187 120.200 0.197 0.000 2.433 64 E HA 0.656 5.006 4.350 -0.000 0.000 0.278 64 E C -2.125 174.449 176.600 -0.043 0.000 0.976 64 E CA -1.110 55.350 56.400 0.100 0.000 0.793 64 E CB 2.572 32.282 29.700 0.017 0.000 1.311 64 E HN 0.445 nan 8.360 nan 0.000 0.460 65 L N 1.431 122.605 121.223 -0.083 0.000 2.388 65 L HA 0.405 4.745 4.340 -0.000 0.000 0.267 65 L C -0.982 175.697 176.870 -0.318 0.000 0.995 65 L CA -0.338 54.319 54.840 -0.304 0.000 0.864 65 L CB 1.091 42.937 42.059 -0.355 0.000 1.216 65 L HN 0.540 nan 8.230 nan 0.000 0.430 66 R N 3.023 123.317 120.500 -0.344 0.000 2.419 66 R HA 0.287 4.627 4.340 -0.000 0.000 0.305 66 R C -0.296 175.694 176.300 -0.517 0.000 1.242 66 R CA -0.162 55.740 56.100 -0.330 0.000 1.105 66 R CB 0.246 30.411 30.300 -0.225 0.000 1.116 66 R HN 0.526 nan 8.270 nan 0.000 0.523 67 T N 4.367 118.738 114.554 -0.306 0.000 3.766 67 T HA 0.067 4.417 4.350 -0.000 0.000 0.327 67 T C -0.347 174.322 174.700 -0.052 0.000 1.595 67 T CA -0.590 61.456 62.100 -0.090 0.000 1.204 67 T CB -0.555 68.372 68.868 0.098 0.000 1.245 67 T HN 0.490 nan 8.240 nan 0.000 0.875 68 H N 0.595 119.732 119.070 0.111 0.000 2.652 68 H HA 0.496 5.052 4.556 -0.000 0.000 0.349 68 H C 0.374 175.753 175.328 0.085 0.000 1.099 68 H CA -0.986 55.108 56.048 0.076 0.000 1.417 68 H CB 0.418 30.212 29.762 0.053 0.000 1.457 68 H HN 0.151 nan 8.280 nan 0.000 0.568 69 N N 2.019 120.845 118.700 0.210 0.000 2.671 69 N HA 0.598 5.338 4.740 -0.000 0.000 0.303 69 N C -0.292 175.278 175.510 0.099 0.000 1.277 69 N CA -0.815 52.318 53.050 0.138 0.000 0.933 69 N CB 1.543 40.084 38.487 0.091 0.000 1.190 69 N HN 0.568 nan 8.380 nan 0.000 0.600 70 R N -0.798 119.743 120.500 0.068 0.000 2.690 70 R HA 0.513 4.853 4.340 -0.000 0.000 0.269 70 R C -1.773 174.547 176.300 0.034 0.000 1.037 70 R CA -0.727 55.399 56.100 0.044 0.000 0.877 70 R CB 1.664 31.986 30.300 0.036 0.000 1.255 70 R HN 0.418 nan 8.270 nan 0.000 0.467 71 L N 0.840 122.078 121.223 0.025 0.000 2.466 71 L HA 0.726 5.066 4.340 -0.000 0.000 0.258 71 L C -1.777 175.101 176.870 0.014 0.000 0.973 71 L CA -0.577 54.275 54.840 0.020 0.000 0.826 71 L CB 2.629 44.700 42.059 0.020 0.000 1.372 71 L HN 0.428 nan 8.230 nan 0.000 0.409 72 V N 1.810 121.731 119.914 0.011 0.000 3.120 72 V HA 0.649 4.769 4.120 -0.000 0.000 0.303 72 V C -1.693 174.405 176.094 0.007 0.000 1.238 72 V CA -0.724 61.581 62.300 0.008 0.000 1.008 72 V CB 2.410 34.237 31.823 0.007 0.000 1.064 72 V HN 0.718 nan 8.190 nan 0.000 0.434 73 D N 2.437 122.840 120.400 0.006 0.000 2.787 73 D HA 0.534 5.174 4.640 -0.000 0.000 0.246 73 D C -0.527 175.776 176.300 0.004 0.000 1.150 73 D CA -0.204 53.799 54.000 0.005 0.000 0.864 73 D CB 2.309 43.113 40.800 0.005 0.000 1.481 73 D HN 0.650 nan 8.370 nan 0.000 0.509 74 I N 0.783 121.355 120.570 0.003 0.000 2.325 74 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 74 I C 1.801 177.919 176.117 0.002 0.000 1.019 74 I CA -0.717 60.584 61.300 0.002 0.000 1.302 74 I CB 0.951 38.952 38.000 0.002 0.000 1.401 74 I HN 0.418 nan 8.210 nan 0.000 0.485 75 I N 2.749 123.320 120.570 0.002 0.000 2.286 75 I HA -0.026 4.144 4.170 -0.000 0.000 0.248 75 I C 0.402 176.520 176.117 0.002 0.000 1.115 75 I CA 1.357 62.658 61.300 0.002 0.000 1.392 75 I CB -0.155 37.846 38.000 0.002 0.000 1.065 75 I HN 0.772 nan 8.210 nan 0.000 0.418 76 N N 1.553 120.253 118.700 0.001 0.000 2.549 76 N HA 0.381 5.121 4.740 -0.000 0.000 0.290 76 N C -2.944 172.566 175.510 0.001 0.000 1.122 76 N CA -1.973 51.078 53.050 0.001 0.000 0.885 76 N CB 1.841 40.329 38.487 0.001 0.000 1.455 76 N HN -0.023 nan 8.380 nan 0.000 0.521 77 P HA 0.151 nan 4.420 nan 0.000 0.277 77 P C -0.982 176.319 177.300 0.000 0.000 1.354 77 P CA -0.124 62.976 63.100 0.000 0.000 0.891 77 P CB 0.174 31.875 31.700 0.001 0.000 1.058 78 N N 3.528 122.228 118.700 -0.000 0.000 2.530 78 N HA 0.131 4.871 4.740 -0.000 0.000 0.277 78 N C 1.266 176.776 175.510 -0.000 0.000 1.168 78 N CA -0.613 52.437 53.050 -0.000 0.000 0.979 78 N CB 1.094 39.581 38.487 -0.000 0.000 1.141 78 N HN 0.190 nan 8.380 nan 0.000 0.459 79 R N 1.365 121.865 120.500 -0.001 0.000 2.357 79 R HA -0.051 4.289 4.340 -0.000 0.000 0.202 79 R C 1.304 177.603 176.300 -0.001 0.000 1.047 79 R CA 0.599 56.699 56.100 -0.001 0.000 1.034 79 R CB -0.192 30.108 30.300 -0.001 0.000 0.875 79 R HN 0.604 nan 8.270 nan 0.000 0.473 80 K N -0.365 120.034 120.400 -0.001 0.000 2.356 80 K HA 0.047 4.367 4.320 -0.000 0.000 0.195 80 K C 0.971 177.570 176.600 -0.001 0.000 1.037 80 K CA 0.644 56.930 56.287 -0.001 0.000 1.014 80 K CB 0.541 33.040 32.500 -0.001 0.000 0.815 80 K HN -0.059 nan 8.250 nan 0.000 0.507 81 T N 1.286 115.840 114.554 -0.001 0.000 2.901 81 T HA 0.062 4.412 4.350 -0.000 0.000 0.252 81 T C 1.205 175.904 174.700 -0.001 0.000 1.035 81 T CA 0.396 62.495 62.100 -0.001 0.000 1.142 81 T CB 0.150 69.018 68.868 -0.001 0.000 0.869 81 T HN 0.074 nan 8.240 nan 0.000 0.442 82 I N 2.299 122.868 120.570 -0.001 0.000 3.551 82 I HA 0.138 4.308 4.170 -0.000 0.000 0.307 82 I C 1.765 177.881 176.117 -0.002 0.000 1.215 82 I CA 0.674 61.974 61.300 -0.001 0.000 1.195 82 I CB -1.394 36.605 38.000 -0.001 0.000 0.998 82 I HN 0.434 nan 8.210 nan 0.000 0.510 83 E N 1.008 121.207 120.200 -0.002 0.000 2.192 83 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 83 E C 1.611 178.210 176.600 -0.003 0.000 0.922 83 E CA 0.221 56.619 56.400 -0.002 0.000 0.924 83 E CB 0.300 29.999 29.700 -0.002 0.000 0.911 83 E HN 0.452 nan 8.360 nan 0.000 0.478 84 Q N 0.451 120.249 119.800 -0.003 0.000 2.123 84 Q HA 0.078 4.418 4.340 -0.000 0.000 0.196 84 Q C 2.326 178.323 176.000 -0.003 0.000 0.958 84 Q CA 0.972 56.773 55.803 -0.003 0.000 0.841 84 Q CB 0.253 28.989 28.738 -0.003 0.000 0.915 84 Q HN 0.285 nan 8.270 nan 0.000 0.455 85 L N -0.239 120.982 121.223 -0.003 0.000 2.270 85 L HA 0.054 4.394 4.340 -0.000 0.000 0.210 85 L C 2.164 179.032 176.870 -0.003 0.000 1.104 85 L CA 0.457 55.295 54.840 -0.003 0.000 0.804 85 L CB -0.124 41.934 42.059 -0.002 0.000 0.937 85 L HN 0.287 nan 8.230 nan 0.000 0.450 86 M N -0.040 119.558 119.600 -0.003 0.000 2.682 86 M HA -0.055 4.425 4.480 -0.000 0.000 0.235 86 M C 1.194 177.492 176.300 -0.003 0.000 1.114 86 M CA 1.089 56.388 55.300 -0.003 0.000 1.053 86 M CB -0.232 32.367 32.600 -0.002 0.000 1.599 86 M HN 0.350 nan 8.290 nan 0.000 0.520 87 T N -3.545 111.006 114.554 -0.004 0.000 3.602 87 T HA 0.170 4.520 4.350 -0.000 0.000 0.287 87 T C 0.055 174.752 174.700 -0.006 0.000 0.967 87 T CA -0.441 61.656 62.100 -0.005 0.000 1.111 87 T CB -0.358 68.508 68.868 -0.004 0.000 1.156 87 T HN 0.169 nan 8.240 nan 0.000 0.470 88 L N 4.070 125.290 121.223 -0.005 0.000 2.584 88 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 88 L C -1.319 175.547 176.870 -0.007 0.000 1.195 88 L CA 0.454 55.290 54.840 -0.006 0.000 0.920 88 L CB -0.411 41.645 42.059 -0.006 0.000 1.173 88 L HN 0.327 nan 8.230 nan 0.000 0.489 89 D N 5.587 125.982 120.400 -0.008 0.000 2.879 89 D HA 0.336 4.976 4.640 -0.000 0.000 0.236 89 D C -0.436 175.857 176.300 -0.011 0.000 1.171 89 D CA -0.261 53.733 54.000 -0.010 0.000 0.868 89 D CB 2.328 43.121 40.800 -0.011 0.000 1.598 89 D HN 0.479 nan 8.370 nan 0.000 0.497 90 L N 2.082 123.297 121.223 -0.012 0.000 3.483 90 L HA 0.255 4.595 4.340 -0.000 0.000 0.327 90 L C -2.574 174.287 176.870 -0.016 0.000 1.318 90 L CA -0.653 54.179 54.840 -0.013 0.000 0.979 90 L CB 0.588 42.639 42.059 -0.012 0.000 1.404 90 L HN 0.184 nan 8.230 nan 0.000 0.615 91 P HA 0.346 nan 4.420 nan 0.000 0.301 91 P C 0.055 177.339 177.300 -0.026 0.000 1.338 91 P CA -0.213 62.875 63.100 -0.021 0.000 0.834 91 P CB 2.143 33.831 31.700 -0.021 0.000 0.967 92 T N 0.936 115.473 114.554 -0.027 0.000 3.033 92 T HA 0.194 4.544 4.350 -0.000 0.000 0.248 92 T C 1.241 175.913 174.700 -0.046 0.000 1.040 92 T CA 1.294 63.375 62.100 -0.032 0.000 1.133 92 T CB -0.331 68.522 68.868 -0.024 0.000 0.895 92 T HN 0.521 nan 8.240 nan 0.000 0.465 93 G N 0.820 109.591 108.800 -0.049 0.000 3.979 93 G HA2 0.464 4.424 3.960 -0.000 0.000 0.287 93 G HA3 0.464 4.424 3.960 -0.000 0.000 0.287 93 G C -0.369 174.477 174.900 -0.090 0.000 1.011 93 G CA -0.091 44.960 45.100 -0.083 0.000 0.818 93 G HN 0.391 nan 8.290 nan 0.000 0.470 94 V N 0.784 120.665 119.914 -0.056 0.000 2.472 94 V HA 0.511 4.630 4.120 -0.000 0.000 0.290 94 V C -0.242 175.825 176.094 -0.046 0.000 1.037 94 V CA -0.799 61.479 62.300 -0.036 0.000 0.908 94 V CB 1.756 33.572 31.823 -0.011 0.000 0.985 94 V HN 0.238 nan 8.190 nan 0.000 0.454 95 E N 4.376 124.551 120.200 -0.040 0.000 2.227 95 E HA 0.681 5.031 4.350 -0.000 0.000 0.268 95 E C -0.970 175.622 176.600 -0.013 0.000 0.990 95 E CA -0.576 55.802 56.400 -0.037 0.000 0.856 95 E CB 1.391 31.064 29.700 -0.047 0.000 1.159 95 E HN 0.570 nan 8.360 nan 0.000 0.401 96 I N 0.058 120.621 120.570 -0.012 0.000 2.607 96 I HA 0.572 4.742 4.170 -0.000 0.000 0.290 96 I C -1.092 175.024 176.117 -0.002 0.000 1.129 96 I CA -0.738 60.560 61.300 -0.004 0.000 1.042 96 I CB 1.765 39.762 38.000 -0.005 0.000 1.242 96 I HN 0.381 nan 8.210 nan 0.000 0.421 97 E N 5.448 125.650 120.200 0.003 0.000 2.244 97 E HA 0.591 4.941 4.350 -0.000 0.000 0.260 97 E C -1.473 175.130 176.600 0.005 0.000 0.884 97 E CA -0.559 55.843 56.400 0.004 0.000 0.777 97 E CB 3.089 32.794 29.700 0.008 0.000 1.197 97 E HN 0.568 nan 8.360 nan 0.000 0.416 98 I N 3.411 123.983 120.570 0.003 0.000 2.436 98 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 98 I C -0.063 176.056 176.117 0.004 0.000 1.010 98 I CA -0.391 60.911 61.300 0.004 0.000 1.098 98 I CB 1.082 39.083 38.000 0.002 0.000 1.266 98 I HN 0.171 nan 8.210 nan 0.000 0.434 99 K N 3.226 123.629 120.400 0.004 0.000 2.250 99 K HA 0.802 5.122 4.320 -0.000 0.000 0.261 99 K C -0.793 175.809 176.600 0.004 0.000 1.047 99 K CA -0.828 55.461 56.287 0.004 0.000 0.884 99 K CB 1.674 34.177 32.500 0.005 0.000 1.476 99 K HN 0.487 nan 8.250 nan 0.000 0.445 100 T N 0.000 114.556 114.554 0.004 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.102 62.100 0.004 0.000 1.349 100 T CB 0.000 68.870 68.868 0.003 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658