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 1rzr_1_S DATA FIRST_RESID 2 DATA SEQUENCE AQKTFTVTAD SGIHARPATT LVQAASKFDS DINLEFNGKT VNLKXIMGVM DATA SEQUENCE SLGIQKGATI TISAEGSDEA DALAALEDTM SKEGLGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 Q N -0.309 119.488 119.800 -0.004 0.000 2.518 3 Q HA 0.558 4.898 4.340 -0.000 0.000 0.254 3 Q C -1.894 174.108 176.000 0.003 0.000 0.962 3 Q CA -0.426 55.384 55.803 0.011 0.000 0.982 3 Q CB 1.198 29.940 28.738 0.007 0.000 1.516 3 Q HN 0.341 nan 8.270 nan 0.000 0.426 4 K N 1.684 122.108 120.400 0.040 0.000 2.551 4 K HA 0.606 4.926 4.320 -0.000 0.000 0.269 4 K C -1.663 174.962 176.600 0.042 0.000 0.949 4 K CA -0.536 55.731 56.287 -0.032 0.000 0.849 4 K CB 2.546 34.956 32.500 -0.150 0.000 1.411 4 K HN 0.612 nan 8.250 nan 0.000 0.432 5 T N 3.124 117.622 114.554 -0.094 0.000 2.786 5 T HA 0.536 4.886 4.350 -0.000 0.000 0.283 5 T C -1.145 173.526 174.700 -0.048 0.000 0.992 5 T CA -0.401 61.727 62.100 0.046 0.000 0.954 5 T CB 0.071 68.954 68.868 0.026 0.000 0.934 5 T HN 0.246 nan 8.240 nan 0.000 0.440 6 F N 1.523 121.482 119.950 0.016 0.000 2.523 6 F HA 0.531 5.058 4.527 0.000 0.000 0.329 6 F C 1.155 176.969 175.800 0.023 0.000 1.061 6 F CA -1.344 56.664 58.000 0.013 0.000 0.967 6 F CB 1.180 40.184 39.000 0.005 0.000 1.218 6 F HN 0.398 nan 8.300 nan 0.000 0.480 7 T N -0.346 114.341 114.554 0.221 0.000 2.811 7 T HA 0.404 4.754 4.350 -0.000 0.000 0.309 7 T C -0.477 174.297 174.700 0.123 0.000 1.005 7 T CA -0.744 61.440 62.100 0.140 0.000 0.955 7 T CB 0.384 69.304 68.868 0.087 0.000 0.970 7 T HN 0.655 nan 8.240 nan 0.000 0.496 8 V N 4.139 124.112 119.914 0.099 0.000 2.425 8 V HA 0.232 4.352 4.120 -0.000 0.000 0.276 8 V C 0.934 177.053 176.094 0.043 0.000 1.017 8 V CA 0.749 63.077 62.300 0.047 0.000 1.062 8 V CB 0.473 32.291 31.823 -0.009 0.000 0.997 8 V HN 1.081 nan 8.190 nan 0.000 0.476 9 T N 5.419 119.997 114.554 0.039 0.000 3.022 9 T HA 0.380 4.730 4.350 -0.000 0.000 0.250 9 T C 0.921 175.636 174.700 0.025 0.000 1.060 9 T CA 0.546 62.667 62.100 0.036 0.000 1.013 9 T CB -0.276 68.616 68.868 0.041 0.000 0.982 9 T HN 1.166 nan 8.240 nan 0.000 0.508 10 A N 1.265 124.094 122.820 0.015 0.000 2.540 10 A HA 0.166 4.486 4.320 -0.000 0.000 0.239 10 A C 0.981 178.577 177.584 0.021 0.000 1.061 10 A CA -0.005 52.040 52.037 0.013 0.000 0.758 10 A CB -0.036 18.965 19.000 0.001 0.000 0.991 10 A HN 0.434 nan 8.150 nan 0.000 0.502 11 D N 1.196 121.609 120.400 0.022 0.000 2.190 11 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 11 D C 1.851 178.172 176.300 0.036 0.000 0.992 11 D CA 2.301 56.316 54.000 0.025 0.000 0.854 11 D CB 0.022 40.833 40.800 0.019 0.000 0.936 11 D HN 0.632 nan 8.370 nan 0.000 0.462 12 S N -0.893 114.834 115.700 0.045 0.000 2.582 12 S HA 0.472 4.942 4.470 -0.000 0.000 0.234 12 S C 1.119 175.816 174.600 0.162 0.000 0.961 12 S CA 0.048 58.297 58.200 0.083 0.000 0.953 12 S CB -0.072 63.164 63.200 0.061 0.000 0.800 12 S HN 0.386 nan 8.310 nan 0.000 0.471 13 G N 2.281 111.126 108.800 0.074 0.000 2.641 13 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 13 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 13 G C -0.199 174.648 174.900 -0.089 0.000 1.315 13 G CA -0.118 44.979 45.100 -0.006 0.000 0.907 13 G HN 0.660 nan 8.290 nan 0.000 0.572 14 I N 2.745 123.153 120.570 -0.269 0.000 2.204 14 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 14 I C 0.526 176.407 176.117 -0.394 0.000 1.153 14 I CA -0.046 61.082 61.300 -0.288 0.000 1.546 14 I CB -0.650 37.155 38.000 -0.324 0.000 1.490 14 I HN 0.321 nan 8.210 nan 0.000 0.697 15 H N 2.540 121.568 119.070 -0.069 0.000 2.906 15 H HA 0.669 5.225 4.556 -0.000 0.000 0.337 15 H C 0.604 175.907 175.328 -0.042 0.000 1.257 15 H CA 0.038 56.054 56.048 -0.054 0.000 1.192 15 H CB 1.632 31.368 29.762 -0.044 0.000 1.912 15 H HN 0.428 nan 8.280 nan 0.000 0.573 16 A N 0.548 123.449 122.820 0.134 0.000 5.684 16 A HA -0.362 3.958 4.320 -0.000 0.000 0.306 16 A C 1.911 179.510 177.584 0.025 0.000 1.885 16 A CA 1.893 53.961 52.037 0.052 0.000 0.721 16 A CB -1.170 17.851 19.000 0.034 0.000 1.295 16 A HN 0.888 nan 8.150 nan 0.000 0.386 17 R N 0.157 120.664 120.500 0.012 0.000 2.094 17 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 17 R C -0.566 175.730 176.300 -0.006 0.000 1.137 17 R CA 2.163 58.264 56.100 0.001 0.000 0.943 17 R CB -1.298 29.002 30.300 -0.000 0.000 0.850 17 R HN 0.624 nan 8.270 nan 0.000 0.433 18 P HA -0.173 nan 4.420 nan 0.000 0.216 18 P C 0.867 178.144 177.300 -0.037 0.000 1.150 18 P CA 1.865 64.952 63.100 -0.021 0.000 0.843 18 P CB -0.009 31.679 31.700 -0.020 0.000 0.787 19 A N -1.114 121.684 122.820 -0.036 0.000 2.015 19 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 19 A C 2.024 179.583 177.584 -0.042 0.000 1.163 19 A CA 2.137 54.138 52.037 -0.059 0.000 0.646 19 A CB -1.658 17.304 19.000 -0.063 0.000 0.806 19 A HN 0.219 nan 8.150 nan 0.000 0.448 20 T N -0.486 114.054 114.554 -0.023 0.000 2.978 20 T HA -0.086 4.264 4.350 -0.000 0.000 0.262 20 T C 2.097 176.786 174.700 -0.018 0.000 1.063 20 T CA 1.653 63.742 62.100 -0.018 0.000 1.140 20 T CB -0.696 68.166 68.868 -0.010 0.000 0.886 20 T HN 0.745 nan 8.240 nan 0.000 0.470 21 T N 1.165 115.708 114.554 -0.019 0.000 2.821 21 T HA 0.054 4.404 4.350 -0.000 0.000 0.267 21 T C 1.961 176.651 174.700 -0.017 0.000 1.046 21 T CA 0.658 62.748 62.100 -0.016 0.000 1.139 21 T CB -0.650 68.209 68.868 -0.014 0.000 0.871 21 T HN 0.219 nan 8.240 nan 0.000 0.454 22 L N 0.930 122.132 121.223 -0.034 0.000 2.072 22 L HA 0.147 4.487 4.340 -0.000 0.000 0.205 22 L C 2.501 179.353 176.870 -0.030 0.000 1.079 22 L CA 1.009 55.823 54.840 -0.044 0.000 0.752 22 L CB -0.220 41.787 42.059 -0.086 0.000 0.906 22 L HN 0.132 nan 8.230 nan 0.000 0.436 23 V N -0.643 119.252 119.914 -0.032 0.000 3.141 23 V HA -0.201 3.919 4.120 -0.000 0.000 0.265 23 V C 2.166 178.257 176.094 -0.005 0.000 1.126 23 V CA 1.422 63.709 62.300 -0.022 0.000 1.141 23 V CB -0.284 31.523 31.823 -0.026 0.000 0.743 23 V HN 0.546 nan 8.190 nan 0.000 0.492 24 Q N -0.231 119.567 119.800 -0.004 0.000 2.178 24 Q HA 0.088 4.428 4.340 -0.000 0.000 0.195 24 Q C 2.390 178.397 176.000 0.012 0.000 0.960 24 Q CA 1.045 56.847 55.803 -0.002 0.000 0.843 24 Q CB -0.225 28.507 28.738 -0.010 0.000 0.927 24 Q HN 0.535 nan 8.270 nan 0.000 0.487 25 A N 0.791 123.627 122.820 0.027 0.000 1.958 25 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 25 A C 2.048 179.738 177.584 0.177 0.000 1.178 25 A CA 2.013 54.093 52.037 0.072 0.000 0.642 25 A CB -0.856 18.193 19.000 0.082 0.000 0.816 25 A HN 0.481 nan 8.150 nan 0.000 0.453 26 A N -1.894 121.028 122.820 0.170 0.000 2.251 26 A HA 0.306 4.626 4.320 -0.000 0.000 0.209 26 A C 2.064 179.773 177.584 0.208 0.000 1.187 26 A CA 1.118 53.325 52.037 0.283 0.000 0.823 26 A CB -0.368 18.714 19.000 0.137 0.000 0.846 26 A HN 0.381 nan 8.150 nan 0.000 0.486 27 S N -0.159 115.593 115.700 0.086 0.000 2.496 27 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 27 S C 1.646 176.237 174.600 -0.015 0.000 0.996 27 S CA 0.702 58.924 58.200 0.036 0.000 0.927 27 S CB -0.165 63.039 63.200 0.006 0.000 0.774 27 S HN 0.651 nan 8.310 nan 0.000 0.524 28 K N 0.069 120.412 120.400 -0.096 0.000 2.504 28 K HA 0.048 4.368 4.320 -0.000 0.000 0.195 28 K C -0.442 175.859 176.600 -0.498 0.000 1.036 28 K CA 0.501 56.594 56.287 -0.324 0.000 0.984 28 K CB 0.012 32.220 32.500 -0.488 0.000 0.788 28 K HN 0.287 nan 8.250 nan 0.000 0.488 29 F N 0.219 120.168 119.950 -0.003 0.000 2.507 29 F HA 0.131 4.658 4.527 -0.000 0.000 0.327 29 F C 1.315 177.115 175.800 0.000 0.000 1.068 29 F CA -1.128 56.872 58.000 0.000 0.000 0.965 29 F CB 1.098 40.100 39.000 0.002 0.000 1.192 29 F HN -0.185 nan 8.300 nan 0.000 0.476 30 D N 0.418 120.932 120.400 0.190 0.000 2.289 30 D HA -0.051 4.588 4.640 -0.000 0.000 0.207 30 D C 0.414 176.770 176.300 0.094 0.000 0.966 30 D CA 0.579 54.642 54.000 0.105 0.000 0.868 30 D CB 0.386 41.230 40.800 0.072 0.000 0.943 30 D HN 0.417 nan 8.370 nan 0.000 0.514 31 S N 0.689 116.454 115.700 0.109 0.000 2.569 31 S HA -0.026 4.444 4.470 -0.000 0.000 0.274 31 S C -0.179 174.452 174.600 0.053 0.000 1.353 31 S CA -0.235 58.001 58.200 0.060 0.000 1.023 31 S CB 0.785 64.001 63.200 0.027 0.000 0.876 31 S HN 0.117 nan 8.310 nan 0.000 0.540 32 D N 1.732 122.151 120.400 0.032 0.000 2.344 32 D HA 0.237 4.877 4.640 -0.000 0.000 0.253 32 D C -0.266 176.048 176.300 0.022 0.000 1.255 32 D CA -0.040 53.977 54.000 0.028 0.000 0.894 32 D CB 0.071 40.883 40.800 0.020 0.000 1.067 32 D HN 0.142 nan 8.370 nan 0.000 0.492 33 I N 2.402 122.988 120.570 0.027 0.000 2.440 33 I HA 0.328 4.497 4.170 -0.000 0.000 0.294 33 I C 0.568 176.694 176.117 0.015 0.000 0.995 33 I CA -0.550 60.760 61.300 0.016 0.000 1.306 33 I CB 0.940 38.953 38.000 0.022 0.000 1.407 33 I HN 0.272 nan 8.210 nan 0.000 0.501 34 N N 3.903 122.611 118.700 0.013 0.000 2.321 34 N HA 0.740 5.480 4.740 -0.000 0.000 0.290 34 N C -1.793 173.728 175.510 0.019 0.000 1.212 34 N CA -0.579 52.481 53.050 0.017 0.000 0.767 34 N CB 2.018 40.517 38.487 0.020 0.000 1.494 34 N HN 0.437 nan 8.380 nan 0.000 0.479 35 L N 1.067 122.304 121.223 0.023 0.000 2.476 35 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 35 L C -1.488 175.418 176.870 0.060 0.000 0.965 35 L CA -0.265 54.594 54.840 0.030 0.000 0.845 35 L CB 1.636 43.694 42.059 -0.003 0.000 1.259 35 L HN 0.633 nan 8.230 nan 0.000 0.403 36 E N 4.970 125.223 120.200 0.089 0.000 2.195 36 E HA 0.561 4.911 4.350 -0.000 0.000 0.271 36 E C -1.721 175.003 176.600 0.207 0.000 0.923 36 E CA -0.553 55.913 56.400 0.111 0.000 0.790 36 E CB 2.730 32.474 29.700 0.073 0.000 1.155 36 E HN 0.502 nan 8.360 nan 0.000 0.402 37 F N 2.457 122.408 119.950 0.001 0.000 2.630 37 F HA 0.234 4.761 4.527 -0.000 0.000 0.325 37 F C -0.713 175.087 175.800 0.001 0.000 1.184 37 F CA -0.685 57.315 58.000 -0.000 0.000 1.011 37 F CB 1.140 40.134 39.000 -0.010 0.000 1.268 37 F HN 0.432 nan 8.300 nan 0.000 0.480 38 N N 4.296 122.623 118.700 -0.621 0.000 2.714 38 N HA -0.182 4.558 4.740 -0.000 0.000 0.252 38 N C 0.780 176.161 175.510 -0.216 0.000 1.014 38 N CA 1.785 54.531 53.050 -0.508 0.000 0.735 38 N CB -0.894 37.151 38.487 -0.736 0.000 0.924 38 N HN 1.387 nan 8.380 nan 0.000 0.540 39 G N -1.404 107.325 108.800 -0.119 0.000 2.168 39 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.263 39 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.263 39 G C 0.086 174.975 174.900 -0.019 0.000 0.977 39 G CA 0.964 46.031 45.100 -0.055 0.000 0.659 39 G HN 0.762 nan 8.290 nan 0.000 0.533 40 K N 0.064 120.466 120.400 0.004 0.000 2.316 40 K HA 0.720 5.040 4.320 -0.000 0.000 0.251 40 K C -0.708 175.940 176.600 0.081 0.000 0.934 40 K CA -0.411 55.904 56.287 0.048 0.000 0.802 40 K CB 1.646 34.189 32.500 0.072 0.000 1.171 40 K HN 0.011 nan 8.250 nan 0.000 0.426 41 T N 2.540 117.130 114.554 0.061 0.000 2.893 41 T HA 0.542 4.892 4.350 -0.000 0.000 0.293 41 T C -1.282 173.444 174.700 0.044 0.000 1.027 41 T CA -0.647 61.488 62.100 0.059 0.000 0.988 41 T CB 1.423 70.316 68.868 0.042 0.000 1.043 41 T HN 0.509 nan 8.240 nan 0.000 0.461 42 V N 0.958 120.894 119.914 0.037 0.000 3.160 42 V HA 0.718 4.838 4.120 -0.000 0.000 0.310 42 V C -0.459 175.642 176.094 0.012 0.000 1.181 42 V CA -1.266 61.046 62.300 0.021 0.000 1.047 42 V CB 2.165 33.995 31.823 0.012 0.000 1.068 42 V HN 0.738 nan 8.190 nan 0.000 0.441 43 N N 2.183 120.888 118.700 0.008 0.000 2.431 43 N HA 0.090 4.830 4.740 -0.000 0.000 0.265 43 N C 0.737 176.245 175.510 -0.002 0.000 1.184 43 N CA -0.201 52.853 53.050 0.007 0.000 0.943 43 N CB 1.151 39.643 38.487 0.008 0.000 1.080 43 N HN 0.973 nan 8.380 nan 0.000 0.477 44 L N 2.775 123.997 121.223 -0.002 0.000 2.549 44 L HA -0.021 4.319 4.340 -0.000 0.000 0.230 44 L C 0.456 177.321 176.870 -0.007 0.000 1.162 44 L CA 1.240 56.071 54.840 -0.014 0.000 0.834 44 L CB -0.122 41.928 42.059 -0.014 0.000 0.947 44 L HN 0.501 nan 8.230 nan 0.000 0.452 48 M N 1.101 120.698 119.600 -0.005 0.000 2.073 48 M HA -0.133 4.347 4.480 -0.000 0.000 0.258 48 M C 2.164 178.461 176.300 -0.005 0.000 1.070 48 M CA 2.738 58.037 55.300 -0.001 0.000 1.103 48 M CB -0.889 31.712 32.600 0.003 0.000 1.321 48 M HN 0.436 nan 8.290 nan 0.000 0.405 49 G N 0.101 108.897 108.800 -0.007 0.000 2.514 49 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 49 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 49 G C 1.486 176.370 174.900 -0.028 0.000 1.198 49 G CA 1.278 46.373 45.100 -0.008 0.000 0.780 49 G HN 0.336 nan 8.290 nan 0.000 0.565 50 V N 0.940 120.828 119.914 -0.044 0.000 2.287 50 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 50 V C 2.842 178.868 176.094 -0.112 0.000 1.053 50 V CA 2.184 64.432 62.300 -0.086 0.000 1.027 50 V CB -0.408 31.362 31.823 -0.087 0.000 0.646 50 V HN 0.367 nan 8.190 nan 0.000 0.447 51 M N -0.867 118.693 119.600 -0.067 0.000 2.619 51 M HA -0.045 4.435 4.480 -0.000 0.000 0.251 51 M C 2.139 178.432 176.300 -0.013 0.000 1.106 51 M CA 0.702 55.974 55.300 -0.046 0.000 1.086 51 M CB -0.123 32.485 32.600 0.014 0.000 1.465 51 M HN 0.263 nan 8.290 nan 0.000 0.506 52 S N 0.300 115.990 115.700 -0.016 0.000 2.425 52 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 52 S C 1.694 176.301 174.600 0.012 0.000 1.024 52 S CA 0.477 58.683 58.200 0.010 0.000 0.951 52 S CB 0.131 63.339 63.200 0.014 0.000 0.796 52 S HN 0.272 nan 8.310 nan 0.000 0.498 53 L N 1.089 122.297 121.223 -0.025 0.000 1.990 53 L HA -0.003 4.337 4.340 -0.000 0.000 0.213 53 L C 1.805 178.668 176.870 -0.011 0.000 1.072 53 L CA 2.086 56.924 54.840 -0.004 0.000 0.755 53 L CB -2.053 39.929 42.059 -0.129 0.000 0.889 53 L HN 0.502 nan 8.230 nan 0.000 0.432 54 G N -0.136 108.594 108.800 -0.115 0.000 2.303 54 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 54 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 54 G C 0.081 174.905 174.900 -0.127 0.000 1.106 54 G CA -0.011 45.072 45.100 -0.028 0.000 0.900 54 G HN 0.269 nan 8.290 nan 0.000 0.495 55 I N 0.236 120.532 120.570 -0.455 0.000 2.556 55 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 55 I C 0.946 176.923 176.117 -0.234 0.000 1.114 55 I CA 0.389 61.356 61.300 -0.556 0.000 1.418 55 I CB 0.793 38.297 38.000 -0.828 0.000 1.394 55 I HN 0.379 nan 8.210 nan 0.000 0.552 56 Q N 4.833 124.609 119.800 -0.039 0.000 2.418 56 Q HA 0.380 4.720 4.340 -0.000 0.000 0.276 56 Q C -0.424 175.601 176.000 0.041 0.000 1.081 56 Q CA -1.145 54.685 55.803 0.045 0.000 0.864 56 Q CB 1.650 30.446 28.738 0.096 0.000 1.384 56 Q HN 0.416 nan 8.270 nan 0.000 0.467 57 K N -0.032 120.397 120.400 0.049 0.000 2.518 57 K HA 0.012 4.332 4.320 -0.000 0.000 0.276 57 K C 0.418 177.053 176.600 0.058 0.000 0.974 57 K CA 1.340 57.653 56.287 0.044 0.000 0.986 57 K CB -0.143 32.381 32.500 0.041 0.000 0.901 57 K HN 0.811 nan 8.250 nan 0.000 0.497 58 G N 1.215 110.049 108.800 0.058 0.000 2.160 58 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.251 58 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.251 58 G C -0.001 174.956 174.900 0.095 0.000 1.008 58 G CA 0.345 45.485 45.100 0.066 0.000 0.724 58 G HN 0.914 nan 8.290 nan 0.000 0.514 59 A N -0.622 122.270 122.820 0.121 0.000 2.282 59 A HA 0.855 5.175 4.320 -0.000 0.000 0.319 59 A C 0.411 178.113 177.584 0.195 0.000 1.121 59 A CA 0.425 52.590 52.037 0.214 0.000 0.836 59 A CB 1.040 20.214 19.000 0.289 0.000 1.146 59 A HN 0.713 nan 8.150 nan 0.000 0.494 60 T N 2.347 117.039 114.554 0.231 0.000 2.788 60 T HA 0.520 4.870 4.350 -0.000 0.000 0.296 60 T C -0.007 174.848 174.700 0.258 0.000 1.009 60 T CA 0.030 62.237 62.100 0.178 0.000 0.949 60 T CB -0.121 68.805 68.868 0.097 0.000 0.946 60 T HN 0.616 nan 8.240 nan 0.000 0.453 61 I N 0.078 120.790 120.570 0.237 0.000 2.693 61 I HA 0.841 5.011 4.170 -0.000 0.000 0.303 61 I C -0.680 175.564 176.117 0.212 0.000 1.025 61 I CA -0.705 60.737 61.300 0.237 0.000 1.086 61 I CB 2.446 40.509 38.000 0.105 0.000 1.268 61 I HN 0.285 nan 8.210 nan 0.000 0.440 62 T N 6.504 121.162 114.554 0.174 0.000 2.906 62 T HA 0.471 4.821 4.350 -0.000 0.000 0.302 62 T C -0.410 174.365 174.700 0.125 0.000 1.002 62 T CA -0.365 61.832 62.100 0.161 0.000 0.988 62 T CB 1.019 69.952 68.868 0.108 0.000 0.972 62 T HN 0.655 nan 8.240 nan 0.000 0.447 63 I N 1.357 122.019 120.570 0.154 0.000 2.577 63 I HA 0.859 5.029 4.170 -0.000 0.000 0.305 63 I C -0.694 175.475 176.117 0.088 0.000 0.986 63 I CA -0.241 61.111 61.300 0.088 0.000 1.189 63 I CB 1.578 39.603 38.000 0.042 0.000 1.355 63 I HN 0.467 nan 8.210 nan 0.000 0.476 64 S N 5.030 120.757 115.700 0.045 0.000 2.575 64 S HA 0.750 5.220 4.470 -0.000 0.000 0.278 64 S C -0.704 173.900 174.600 0.006 0.000 1.139 64 S CA -0.656 57.562 58.200 0.029 0.000 0.954 64 S CB 1.700 64.917 63.200 0.027 0.000 1.054 64 S HN 0.925 nan 8.310 nan 0.000 0.483 65 A N 3.212 126.026 122.820 -0.010 0.000 2.277 65 A HA 0.677 4.997 4.320 -0.000 0.000 0.318 65 A C -0.184 177.386 177.584 -0.024 0.000 1.339 65 A CA -0.702 51.315 52.037 -0.033 0.000 0.875 65 A CB 0.385 19.335 19.000 -0.084 0.000 1.158 65 A HN 0.694 nan 8.150 nan 0.000 0.514 66 E N 2.771 122.965 120.200 -0.010 0.000 2.185 66 E HA 0.686 5.036 4.350 -0.000 0.000 0.261 66 E C -0.049 176.553 176.600 0.003 0.000 0.879 66 E CA -0.302 56.096 56.400 -0.004 0.000 0.756 66 E CB 1.367 31.069 29.700 0.002 0.000 1.152 66 E HN 1.441 nan 8.360 nan 0.000 0.416 67 G N 1.727 110.528 108.800 0.002 0.000 2.369 67 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.295 67 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.295 67 G C 0.412 175.320 174.900 0.013 0.000 1.298 67 G CA -0.214 44.894 45.100 0.012 0.000 0.940 67 G HN 0.336 nan 8.290 nan 0.000 0.536 68 S N 0.585 116.299 115.700 0.024 0.000 2.470 68 S HA -0.232 4.238 4.470 -0.000 0.000 0.255 68 S C 1.453 176.071 174.600 0.030 0.000 1.058 68 S CA 2.372 60.589 58.200 0.029 0.000 1.310 68 S CB -0.491 62.732 63.200 0.039 0.000 1.222 68 S HN 1.220 nan 8.310 nan 0.000 0.431 69 D N 2.307 122.739 120.400 0.054 0.000 2.881 69 D HA 0.087 4.727 4.640 -0.000 0.000 0.240 69 D C 1.099 177.381 176.300 -0.030 0.000 1.249 69 D CA 0.096 54.127 54.000 0.053 0.000 0.839 69 D CB -0.647 40.248 40.800 0.158 0.000 1.042 69 D HN 0.780 nan 8.370 nan 0.000 0.475 70 E N 0.828 121.005 120.200 -0.038 0.000 2.026 70 E HA -0.331 4.019 4.350 -0.000 0.000 0.206 70 E C 1.944 178.461 176.600 -0.137 0.000 1.028 70 E CA 1.482 57.834 56.400 -0.079 0.000 0.845 70 E CB -0.572 29.104 29.700 -0.041 0.000 0.772 70 E HN 0.204 nan 8.360 nan 0.000 0.462 71 A N 1.361 124.126 122.820 -0.092 0.000 1.908 71 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 71 A C 2.030 179.529 177.584 -0.142 0.000 1.181 71 A CA 2.007 53.987 52.037 -0.094 0.000 0.627 71 A CB -1.005 17.964 19.000 -0.051 0.000 0.818 71 A HN 0.431 nan 8.150 nan 0.000 0.445 72 D N -0.469 119.855 120.400 -0.127 0.000 2.228 72 D HA -0.072 4.568 4.640 -0.000 0.000 0.203 72 D C 1.819 177.878 176.300 -0.401 0.000 0.988 72 D CA 1.511 55.439 54.000 -0.120 0.000 0.864 72 D CB -0.092 40.716 40.800 0.014 0.000 0.928 72 D HN 0.397 nan 8.370 nan 0.000 0.469 73 A N -0.344 122.043 122.820 -0.722 0.000 1.871 73 A HA 0.059 4.379 4.320 -0.000 0.000 0.211 73 A C 1.929 179.158 177.584 -0.593 0.000 1.207 73 A CA 0.574 51.767 52.037 -1.406 0.000 0.620 73 A CB -0.753 17.501 19.000 -1.243 0.000 0.860 73 A HN 0.306 nan 8.150 nan 0.000 0.450 74 L N 0.022 121.058 121.223 -0.311 0.000 2.349 74 L HA -0.036 4.304 4.340 -0.000 0.000 0.220 74 L C 2.275 179.107 176.870 -0.063 0.000 1.130 74 L CA 1.685 56.451 54.840 -0.124 0.000 0.791 74 L CB -0.605 41.418 42.059 -0.060 0.000 0.918 74 L HN 0.354 nan 8.230 nan 0.000 0.444 75 A N -0.989 121.767 122.820 -0.107 0.000 1.903 75 A HA 0.192 4.512 4.320 -0.000 0.000 0.213 75 A C 2.395 179.979 177.584 0.000 0.000 1.185 75 A CA 1.024 53.043 52.037 -0.032 0.000 0.628 75 A CB -0.753 18.229 19.000 -0.031 0.000 0.830 75 A HN 0.475 nan 8.150 nan 0.000 0.446 76 A N -0.222 122.581 122.820 -0.028 0.000 1.930 76 A HA 0.116 4.436 4.320 -0.000 0.000 0.215 76 A C 2.001 179.617 177.584 0.054 0.000 1.176 76 A CA 1.072 53.148 52.037 0.066 0.000 0.632 76 A CB -0.552 18.585 19.000 0.227 0.000 0.819 76 A HN 0.418 nan 8.150 nan 0.000 0.445 77 L N -0.553 120.669 121.223 -0.001 0.000 2.353 77 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 77 L C 2.474 179.330 176.870 -0.024 0.000 1.133 77 L CA 1.411 56.240 54.840 -0.019 0.000 0.798 77 L CB -0.215 41.811 42.059 -0.054 0.000 0.922 77 L HN 0.581 nan 8.230 nan 0.000 0.445 78 E N 0.065 120.310 120.200 0.075 0.000 2.216 78 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 78 E C 1.613 178.276 176.600 0.105 0.000 0.973 78 E CA 0.735 57.249 56.400 0.190 0.000 0.851 78 E CB 0.297 30.154 29.700 0.263 0.000 0.804 78 E HN 0.455 nan 8.360 nan 0.000 0.477 79 D N -0.173 120.269 120.400 0.069 0.000 2.123 79 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 79 D C 1.743 178.064 176.300 0.036 0.000 0.992 79 D CA 2.132 56.165 54.000 0.055 0.000 0.833 79 D CB -0.068 40.767 40.800 0.058 0.000 0.954 79 D HN 0.019 nan 8.370 nan 0.000 0.455 80 T N -0.012 114.555 114.554 0.022 0.000 2.701 80 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 80 T C 1.830 176.514 174.700 -0.026 0.000 1.040 80 T CA 1.171 63.271 62.100 -0.001 0.000 1.147 80 T CB -0.234 68.629 68.868 -0.009 0.000 0.865 80 T HN 0.105 nan 8.240 nan 0.000 0.426 81 M N 1.956 121.516 119.600 -0.066 0.000 2.153 81 M HA -0.165 4.315 4.480 -0.000 0.000 0.253 81 M C 2.402 178.687 176.300 -0.025 0.000 1.081 81 M CA 1.986 57.218 55.300 -0.115 0.000 1.076 81 M CB -1.273 31.193 32.600 -0.223 0.000 1.350 81 M HN 0.457 nan 8.290 nan 0.000 0.401 82 S N -2.228 113.486 115.700 0.024 0.000 2.527 82 S HA 0.060 4.530 4.470 -0.000 0.000 0.227 82 S C 1.878 176.491 174.600 0.022 0.000 1.059 82 S CA -0.070 58.153 58.200 0.038 0.000 0.919 82 S CB 0.124 63.361 63.200 0.062 0.000 0.805 82 S HN 0.340 nan 8.310 nan 0.000 0.500 83 K N 1.197 121.608 120.400 0.019 0.000 2.032 83 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 83 K C 1.646 178.249 176.600 0.006 0.000 1.048 83 K CA 1.765 58.060 56.287 0.014 0.000 0.927 83 K CB -0.200 32.309 32.500 0.015 0.000 0.712 83 K HN 0.370 nan 8.250 nan 0.000 0.441 84 E N -0.329 119.869 120.200 -0.003 0.000 2.463 84 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 84 E C 0.398 176.993 176.600 -0.008 0.000 1.083 84 E CA 0.482 56.876 56.400 -0.009 0.000 0.872 84 E CB -0.238 29.449 29.700 -0.022 0.000 0.966 84 E HN 0.466 nan 8.360 nan 0.000 0.491 85 G N 0.835 109.635 108.800 0.000 0.000 2.380 85 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.298 85 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.298 85 G C 0.782 175.683 174.900 0.000 0.000 0.989 85 G CA 0.768 45.871 45.100 0.006 0.000 0.836 85 G HN 0.442 nan 8.290 nan 0.000 0.511 86 L N -0.488 120.725 121.223 -0.017 0.000 2.551 86 L HA 0.332 4.672 4.340 -0.000 0.000 0.228 86 L C 1.653 178.515 176.870 -0.013 0.000 1.153 86 L CA 0.808 55.629 54.840 -0.032 0.000 0.851 86 L CB -0.511 41.502 42.059 -0.076 0.000 0.959 86 L HN 0.912 nan 8.230 nan 0.000 0.451 87 G N 0.270 109.081 108.800 0.018 0.000 2.355 87 G HA2 0.004 3.964 3.960 -0.000 0.000 0.619 87 G HA3 0.004 3.964 3.960 -0.000 0.000 0.619 87 G C -1.188 173.791 174.900 0.131 0.000 1.337 87 G CA -0.445 44.691 45.100 0.060 0.000 0.993 87 G HN 0.218 nan 8.290 nan 0.000 0.599 88 E N 0.000 120.294 120.200 0.157 0.000 2.725 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 88 E CA 0.000 56.526 56.400 0.210 0.000 0.976 88 E CB 0.000 29.767 29.700 0.111 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440