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 2cie_1_A DATA FIRST_RESID 2 DATA SEQUENCE VFKKVLLTGT SEESFTAAAD DAIDRAEDTL DNVVWAEVVD QGVEIGAVEE DATA SEQUENCE RTYQTEVQVA FELD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.796 176.094 -0.497 0.000 1.182 2 V CA 0.000 62.080 62.300 -0.366 0.000 1.235 2 V CB 0.000 31.711 31.823 -0.186 0.000 1.184 3 F N 2.754 122.641 119.950 -0.104 0.000 2.425 3 F HA 0.743 5.270 4.527 -0.000 0.000 0.331 3 F C 0.276 175.858 175.800 -0.364 0.000 1.085 3 F CA -0.470 57.386 58.000 -0.241 0.000 1.028 3 F CB 1.690 40.581 39.000 -0.182 0.000 1.177 3 F HN 0.376 nan 8.300 nan 0.000 0.487 4 K N 1.983 122.084 120.400 -0.497 0.000 2.318 4 K HA 0.532 4.852 4.320 -0.001 0.000 0.249 4 K C -1.434 174.781 176.600 -0.641 0.000 0.942 4 K CA -0.845 55.091 56.287 -0.585 0.000 0.808 4 K CB 1.639 33.668 32.500 -0.785 0.000 1.189 4 K HN 0.615 nan 8.250 nan 0.000 0.428 5 K N 1.942 122.175 120.400 -0.278 0.000 2.259 5 K HA 0.389 4.708 4.320 -0.001 0.000 0.252 5 K C -0.978 175.651 176.600 0.047 0.000 0.936 5 K CA -0.996 55.217 56.287 -0.124 0.000 0.810 5 K CB 2.050 34.487 32.500 -0.105 0.000 1.143 5 K HN 0.429 nan 8.250 nan 0.000 0.427 6 V N 0.284 120.285 119.914 0.145 0.000 2.628 6 V HA 0.536 4.655 4.120 -0.001 0.000 0.306 6 V C -0.907 175.219 176.094 0.053 0.000 1.045 6 V CA -1.155 61.215 62.300 0.117 0.000 0.905 6 V CB 1.497 33.405 31.823 0.141 0.000 0.997 6 V HN 0.577 nan 8.190 nan 0.000 0.436 7 L N 5.392 126.638 121.223 0.037 0.000 2.264 7 L HA 0.654 4.993 4.340 -0.001 0.000 0.287 7 L C -0.710 176.173 176.870 0.022 0.000 1.039 7 L CA 0.026 54.881 54.840 0.025 0.000 0.829 7 L CB 0.157 42.229 42.059 0.022 0.000 1.211 7 L HN 0.730 nan 8.230 nan 0.000 0.427 8 L N 3.951 125.186 121.223 0.020 0.000 2.362 8 L HA 0.597 4.936 4.340 -0.001 0.000 0.271 8 L C -0.118 176.766 176.870 0.024 0.000 1.002 8 L CA -0.604 54.247 54.840 0.017 0.000 0.818 8 L CB 2.213 44.279 42.059 0.011 0.000 1.298 8 L HN 0.397 nan 8.230 nan 0.000 0.420 9 T N 1.445 116.014 114.554 0.025 0.000 2.788 9 T HA 0.476 4.826 4.350 -0.001 0.000 0.296 9 T C 0.275 174.998 174.700 0.038 0.000 1.009 9 T CA -0.500 61.621 62.100 0.036 0.000 0.949 9 T CB 1.398 70.287 68.868 0.034 0.000 0.946 9 T HN 0.737 nan 8.240 nan 0.000 0.453 10 G N 2.015 110.846 108.800 0.051 0.000 2.451 10 G HA2 0.648 4.607 3.960 -0.001 0.000 0.303 10 G HA3 0.648 4.607 3.960 -0.001 0.000 0.303 10 G C -0.175 174.767 174.900 0.070 0.000 1.166 10 G CA -0.589 44.542 45.100 0.052 0.000 0.884 10 G HN 0.738 nan 8.290 nan 0.000 0.514 11 T N -2.572 112.018 114.554 0.059 0.000 2.906 11 T HA 0.737 5.086 4.350 -0.001 0.000 0.295 11 T C -0.570 174.169 174.700 0.065 0.000 1.061 11 T CA -0.761 61.378 62.100 0.064 0.000 1.000 11 T CB 2.023 70.911 68.868 0.033 0.000 1.103 11 T HN 1.052 nan 8.240 nan 0.000 0.486 12 S N -0.052 115.699 115.700 0.084 0.000 2.537 12 S HA 0.365 4.834 4.470 -0.001 0.000 0.271 12 S C -0.212 174.463 174.600 0.124 0.000 1.148 12 S CA -0.651 57.604 58.200 0.091 0.000 0.868 12 S CB 1.892 65.153 63.200 0.102 0.000 1.115 12 S HN 0.821 nan 8.310 nan 0.000 0.461 13 E N 1.234 121.488 120.200 0.091 0.000 2.489 13 E HA 0.085 4.434 4.350 -0.001 0.000 0.193 13 E C 0.616 177.348 176.600 0.220 0.000 1.057 13 E CA 0.166 56.627 56.400 0.102 0.000 0.866 13 E CB 0.330 30.048 29.700 0.031 0.000 0.916 13 E HN 0.472 nan 8.360 nan 0.000 0.500 14 E N -0.143 120.158 120.200 0.168 0.000 2.207 14 E HA 0.078 4.427 4.350 -0.001 0.000 0.197 14 E C 0.815 177.272 176.600 -0.239 0.000 0.914 14 E CA 0.609 57.023 56.400 0.024 0.000 0.914 14 E CB 0.603 30.294 29.700 -0.014 0.000 0.893 14 E HN 0.122 nan 8.360 nan 0.000 0.479 15 S N -1.469 114.074 115.700 -0.261 0.000 2.587 15 S HA 0.360 4.829 4.470 -0.001 0.000 0.269 15 S C 0.244 174.659 174.600 -0.309 0.000 1.154 15 S CA -0.724 57.154 58.200 -0.537 0.000 0.824 15 S CB -0.163 62.870 63.200 -0.278 0.000 1.118 15 S HN -0.014 nan 8.310 nan 0.000 0.462 16 F N 1.010 120.863 119.950 -0.160 0.000 2.171 16 F HA -0.070 4.462 4.527 0.007 0.000 0.300 16 F C 2.917 178.714 175.800 -0.006 0.000 1.090 16 F CA 1.599 59.588 58.000 -0.019 0.000 1.293 16 F CB -0.538 38.450 39.000 -0.019 0.000 1.013 16 F HN 0.653 nan 8.300 nan 0.000 0.486 17 T N -0.066 114.573 114.554 0.143 0.000 2.708 17 T HA -0.218 4.131 4.350 -0.001 0.000 0.266 17 T C 2.225 176.964 174.700 0.065 0.000 1.037 17 T CA 1.341 63.493 62.100 0.085 0.000 1.146 17 T CB -0.554 68.341 68.868 0.044 0.000 0.865 17 T HN 0.333 nan 8.240 nan 0.000 0.435 18 A N 1.195 124.038 122.820 0.039 0.000 1.969 18 A HA 0.238 4.558 4.320 -0.001 0.000 0.218 18 A C 2.600 180.221 177.584 0.061 0.000 1.169 18 A CA 1.659 53.718 52.037 0.036 0.000 0.635 18 A CB -0.930 18.079 19.000 0.016 0.000 0.810 18 A HN 0.501 nan 8.150 nan 0.000 0.445 19 A N -0.001 122.877 122.820 0.096 0.000 1.898 19 A HA 0.184 4.503 4.320 -0.001 0.000 0.216 19 A C 2.492 180.136 177.584 0.099 0.000 1.181 19 A CA 1.917 54.024 52.037 0.117 0.000 0.620 19 A CB -0.983 18.130 19.000 0.189 0.000 0.819 19 A HN 1.013 nan 8.150 nan 0.000 0.442 20 A N 0.079 122.961 122.820 0.104 0.000 1.908 20 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 20 A C 1.808 179.426 177.584 0.055 0.000 1.181 20 A CA 2.014 54.097 52.037 0.077 0.000 0.627 20 A CB -0.653 18.393 19.000 0.075 0.000 0.818 20 A HN 0.447 nan 8.150 nan 0.000 0.445 21 D N -0.444 119.986 120.400 0.051 0.000 2.144 21 D HA -0.144 4.496 4.640 -0.001 0.000 0.199 21 D C 1.617 177.935 176.300 0.030 0.000 0.984 21 D CA 1.607 55.629 54.000 0.036 0.000 0.834 21 D CB -0.424 40.395 40.800 0.032 0.000 0.955 21 D HN 0.565 nan 8.370 nan 0.000 0.465 22 D N 0.134 120.555 120.400 0.035 0.000 2.123 22 D HA -0.118 4.522 4.640 -0.001 0.000 0.196 22 D C 1.915 178.227 176.300 0.021 0.000 0.992 22 D CA 1.676 55.692 54.000 0.028 0.000 0.833 22 D CB -0.044 40.777 40.800 0.036 0.000 0.954 22 D HN 0.102 nan 8.370 nan 0.000 0.455 23 A N 0.024 122.860 122.820 0.027 0.000 1.877 23 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 23 A C 2.440 180.027 177.584 0.006 0.000 1.186 23 A CA 1.293 53.341 52.037 0.018 0.000 0.620 23 A CB -0.796 18.220 19.000 0.027 0.000 0.822 23 A HN 0.377 nan 8.150 nan 0.000 0.443 24 I N -0.120 120.458 120.570 0.013 0.000 2.226 24 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 24 I C 1.871 177.985 176.117 -0.005 0.000 1.100 24 I CA 1.370 62.673 61.300 0.006 0.000 1.374 24 I CB -0.489 37.522 38.000 0.019 0.000 1.057 24 I HN 0.223 nan 8.210 nan 0.000 0.413 25 D N 0.615 121.015 120.400 0.000 0.000 2.116 25 D HA -0.231 4.408 4.640 -0.001 0.000 0.193 25 D C 2.219 178.508 176.300 -0.018 0.000 0.998 25 D CA 1.243 55.240 54.000 -0.005 0.000 0.836 25 D CB -0.251 40.550 40.800 0.001 0.000 0.951 25 D HN 0.100 nan 8.370 nan 0.000 0.449 26 R N 0.944 121.433 120.500 -0.018 0.000 2.075 26 R HA 0.014 4.354 4.340 -0.001 0.000 0.232 26 R C 1.967 178.235 176.300 -0.053 0.000 1.126 26 R CA 1.637 57.719 56.100 -0.030 0.000 0.963 26 R CB -0.779 29.508 30.300 -0.022 0.000 0.858 26 R HN 0.095 nan 8.270 nan 0.000 0.435 27 A N 0.708 123.493 122.820 -0.059 0.000 1.883 27 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 27 A C 1.948 179.460 177.584 -0.120 0.000 1.186 27 A CA 1.809 53.783 52.037 -0.105 0.000 0.624 27 A CB -0.547 18.399 19.000 -0.089 0.000 0.822 27 A HN 0.542 nan 8.150 nan 0.000 0.444 28 E N -0.389 119.768 120.200 -0.073 0.000 2.268 28 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 28 E C 1.019 177.584 176.600 -0.059 0.000 0.995 28 E CA 0.798 57.163 56.400 -0.060 0.000 0.836 28 E CB -0.143 29.540 29.700 -0.028 0.000 0.763 28 E HN 0.520 nan 8.360 nan 0.000 0.491 29 D N -0.233 120.133 120.400 -0.057 0.000 2.219 29 D HA -0.064 4.575 4.640 -0.001 0.000 0.205 29 D C 1.347 177.609 176.300 -0.063 0.000 0.970 29 D CA 1.153 55.124 54.000 -0.049 0.000 0.851 29 D CB 0.157 40.932 40.800 -0.040 0.000 0.943 29 D HN 0.108 nan 8.370 nan 0.000 0.488 30 T N -0.949 113.549 114.554 -0.094 0.000 2.958 30 T HA 0.276 4.625 4.350 -0.001 0.000 0.256 30 T C 0.734 175.337 174.700 -0.162 0.000 0.983 30 T CA -0.175 61.858 62.100 -0.111 0.000 0.924 30 T CB 1.249 70.050 68.868 -0.112 0.000 1.136 30 T HN -0.078 nan 8.240 nan 0.000 0.506 31 L N 1.491 122.590 121.223 -0.207 0.000 2.354 31 L HA 0.576 4.915 4.340 -0.001 0.000 0.269 31 L C -0.986 175.784 176.870 -0.167 0.000 1.005 31 L CA -1.175 53.485 54.840 -0.300 0.000 0.819 31 L CB 1.989 43.664 42.059 -0.639 0.000 1.311 31 L HN -0.038 nan 8.230 nan 0.000 0.423 32 D N 2.056 122.392 120.400 -0.105 0.000 2.225 32 D HA 0.211 4.851 4.640 -0.001 0.000 0.249 32 D C -0.137 176.194 176.300 0.052 0.000 1.052 32 D CA -0.061 53.930 54.000 -0.015 0.000 0.909 32 D CB 1.217 42.024 40.800 0.013 0.000 1.186 32 D HN 0.484 nan 8.370 nan 0.000 0.431 33 N N 0.102 118.845 118.700 0.072 0.000 2.780 33 N HA -0.143 4.597 4.740 -0.001 0.000 0.247 33 N C -0.687 174.926 175.510 0.171 0.000 1.076 33 N CA 0.198 53.324 53.050 0.125 0.000 0.688 33 N CB -1.456 37.120 38.487 0.148 0.000 0.957 33 N HN 0.154 nan 8.380 nan 0.000 0.551 34 V N 1.027 121.007 119.914 0.110 0.000 2.521 34 V HA 0.087 4.207 4.120 -0.001 0.000 0.286 34 V C 1.814 177.967 176.094 0.098 0.000 1.034 34 V CA 0.339 62.699 62.300 0.101 0.000 1.045 34 V CB 1.446 33.287 31.823 0.029 0.000 0.974 34 V HN 0.294 nan 8.190 nan 0.000 0.480 35 V N 1.779 121.737 119.914 0.073 0.000 3.219 35 V HA 0.468 4.587 4.120 -0.001 0.000 0.240 35 V C 0.169 176.414 176.094 0.252 0.000 1.222 35 V CA 0.234 62.630 62.300 0.161 0.000 1.181 35 V CB 0.009 31.983 31.823 0.251 0.000 0.941 35 V HN 0.874 nan 8.190 nan 0.000 0.471 36 W N -0.826 120.459 121.300 -0.025 0.000 2.959 36 W HA 0.878 5.533 4.660 -0.007 0.000 0.358 36 W C -1.188 175.321 176.519 -0.016 0.000 1.228 36 W CA -0.934 56.388 57.345 -0.039 0.000 1.183 36 W CB 0.853 30.258 29.460 -0.092 0.000 1.467 36 W HN 0.165 nan 8.180 nan 0.000 0.578 37 A N 1.055 124.025 122.820 0.249 0.000 2.515 37 A HA 0.754 5.073 4.320 -0.001 0.000 0.298 37 A C -1.522 176.212 177.584 0.249 0.000 1.059 37 A CA -0.926 51.186 52.037 0.126 0.000 0.698 37 A CB 1.832 20.871 19.000 0.065 0.000 1.289 37 A HN 0.636 nan 8.150 nan 0.000 0.404 38 E N 1.019 121.329 120.200 0.183 0.000 2.199 38 E HA 0.462 4.811 4.350 -0.001 0.000 0.265 38 E C -1.023 175.624 176.600 0.079 0.000 0.882 38 E CA -0.866 55.626 56.400 0.153 0.000 0.759 38 E CB 2.326 32.134 29.700 0.181 0.000 1.148 38 E HN 0.388 nan 8.360 nan 0.000 0.412 39 V N 3.453 123.399 119.914 0.052 0.000 2.572 39 V HA -0.015 4.104 4.120 -0.001 0.000 0.291 39 V C 1.110 177.211 176.094 0.012 0.000 1.039 39 V CA 0.189 62.504 62.300 0.024 0.000 1.055 39 V CB 0.931 32.754 31.823 0.000 0.000 0.969 39 V HN 0.709 nan 8.190 nan 0.000 0.482 40 V N -0.250 119.669 119.914 0.008 0.000 3.612 40 V HA 0.538 4.658 4.120 -0.001 0.000 0.268 40 V C 0.165 176.252 176.094 -0.012 0.000 1.365 40 V CA 0.327 62.629 62.300 0.003 0.000 1.044 40 V CB 0.720 32.551 31.823 0.014 0.000 0.820 40 V HN 0.756 nan 8.190 nan 0.000 0.444 41 D N -0.693 119.695 120.400 -0.021 0.000 2.685 41 D HA 0.520 5.159 4.640 -0.001 0.000 0.236 41 D C -1.463 174.804 176.300 -0.056 0.000 1.233 41 D CA -0.202 53.777 54.000 -0.035 0.000 0.760 41 D CB 2.293 43.087 40.800 -0.010 0.000 1.410 41 D HN 0.385 nan 8.370 nan 0.000 0.439 42 Q N 0.108 119.846 119.800 -0.103 0.000 2.359 42 Q HA 0.786 5.125 4.340 -0.001 0.000 0.274 42 Q C -0.621 175.359 176.000 -0.034 0.000 1.074 42 Q CA -1.113 54.599 55.803 -0.153 0.000 0.810 42 Q CB 2.928 31.301 28.738 -0.607 0.000 1.342 42 Q HN 0.487 nan 8.270 nan 0.000 0.427 43 G N -0.029 108.875 108.800 0.173 0.000 2.649 43 G HA2 0.674 4.633 3.960 -0.001 0.000 0.290 43 G HA3 0.674 4.633 3.960 -0.001 0.000 0.290 43 G C -1.680 173.414 174.900 0.322 0.000 1.426 43 G CA -0.501 44.723 45.100 0.207 0.000 0.794 43 G HN 0.340 nan 8.290 nan 0.000 0.483 44 V N 0.187 120.205 119.914 0.173 0.000 2.623 44 V HA 0.527 4.647 4.120 -0.001 0.000 0.304 44 V C -0.764 175.311 176.094 -0.032 0.000 1.054 44 V CA -0.795 61.523 62.300 0.030 0.000 0.882 44 V CB 1.628 33.456 31.823 0.008 0.000 1.002 44 V HN 0.862 nan 8.190 nan 0.000 0.424 45 E N 3.233 123.379 120.200 -0.090 0.000 2.200 45 E HA 0.576 4.926 4.350 -0.001 0.000 0.283 45 E C -0.184 176.353 176.600 -0.105 0.000 1.015 45 E CA 0.086 56.442 56.400 -0.073 0.000 0.819 45 E CB 1.310 30.971 29.700 -0.064 0.000 1.081 45 E HN 0.584 nan 8.360 nan 0.000 0.397 46 I N 2.673 123.202 120.570 -0.068 0.000 3.873 46 I HA 0.256 4.425 4.170 -0.001 0.000 0.284 46 I C 1.769 177.858 176.117 -0.047 0.000 1.186 46 I CA 0.332 61.592 61.300 -0.066 0.000 1.362 46 I CB 0.044 38.016 38.000 -0.046 0.000 1.432 46 I HN 0.661 nan 8.210 nan 0.000 0.454 47 G N 0.679 109.459 108.800 -0.032 0.000 2.396 47 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.214 47 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.214 47 G C 1.551 176.437 174.900 -0.024 0.000 1.166 47 G CA 0.729 45.814 45.100 -0.024 0.000 0.793 47 G HN 0.386 nan 8.290 nan 0.000 0.533 48 A N -0.167 122.639 122.820 -0.025 0.000 2.276 48 A HA 0.521 4.840 4.320 -0.001 0.000 0.212 48 A C 0.659 178.227 177.584 -0.027 0.000 1.230 48 A CA 0.749 52.773 52.037 -0.022 0.000 0.844 48 A CB -0.594 18.395 19.000 -0.018 0.000 0.860 48 A HN 0.869 nan 8.150 nan 0.000 0.486 49 V N -4.744 115.148 119.914 -0.036 0.000 2.962 49 V HA 0.499 4.618 4.120 -0.001 0.000 0.313 49 V C 0.621 176.692 176.094 -0.039 0.000 1.099 49 V CA -0.535 61.740 62.300 -0.041 0.000 0.971 49 V CB 1.688 33.477 31.823 -0.058 0.000 1.028 49 V HN 0.288 nan 8.190 nan 0.000 0.430 50 E N 0.873 121.053 120.200 -0.034 0.000 2.072 50 E HA 0.009 4.359 4.350 -0.001 0.000 0.191 50 E C 0.695 177.273 176.600 -0.037 0.000 0.985 50 E CA 1.200 57.583 56.400 -0.029 0.000 0.801 50 E CB 0.294 29.981 29.700 -0.022 0.000 0.750 50 E HN 0.811 nan 8.360 nan 0.000 0.452 51 E N 0.342 120.514 120.200 -0.047 0.000 2.183 51 E HA 0.234 4.584 4.350 -0.001 0.000 0.271 51 E C -0.917 175.618 176.600 -0.109 0.000 0.919 51 E CA -0.708 55.657 56.400 -0.059 0.000 0.781 51 E CB 1.336 31.011 29.700 -0.041 0.000 1.140 51 E HN 0.043 nan 8.360 nan 0.000 0.402 52 R N 0.940 121.351 120.500 -0.148 0.000 2.566 52 R HA 0.009 4.348 4.340 -0.001 0.000 0.273 52 R C -0.430 175.610 176.300 -0.434 0.000 0.981 52 R CA 0.928 56.856 56.100 -0.287 0.000 1.091 52 R CB 0.301 30.389 30.300 -0.354 0.000 0.924 52 R HN 0.305 nan 8.270 nan 0.000 0.411 53 T N 4.106 118.389 114.554 -0.452 0.000 2.809 53 T HA 0.273 4.622 4.350 -0.001 0.000 0.284 53 T C -0.942 173.467 174.700 -0.486 0.000 0.992 53 T CA -0.606 61.262 62.100 -0.387 0.000 0.957 53 T CB 0.467 69.238 68.868 -0.162 0.000 0.942 53 T HN 0.279 nan 8.240 nan 0.000 0.439 54 Y N 2.150 122.400 120.300 -0.084 0.000 2.309 54 Y HA 0.417 4.965 4.550 -0.003 0.000 0.327 54 Y C 1.123 177.058 175.900 0.057 0.000 1.172 54 Y CA -0.553 57.488 58.100 -0.098 0.000 1.280 54 Y CB 0.723 38.941 38.460 -0.404 0.000 1.234 54 Y HN 0.431 nan 8.280 nan 0.000 0.512 55 Q N 1.424 121.411 119.800 0.311 0.000 2.375 55 Q HA 0.561 4.900 4.340 -0.001 0.000 0.271 55 Q C -1.239 174.939 176.000 0.297 0.000 1.074 55 Q CA -0.939 55.005 55.803 0.235 0.000 0.808 55 Q CB 2.626 31.446 28.738 0.137 0.000 1.327 55 Q HN 0.597 nan 8.270 nan 0.000 0.441 56 T N 1.463 116.139 114.554 0.203 0.000 2.881 56 T HA 0.246 4.595 4.350 -0.001 0.000 0.291 56 T C -1.157 173.592 174.700 0.082 0.000 0.990 56 T CA -0.600 61.585 62.100 0.141 0.000 0.976 56 T CB 1.437 70.401 68.868 0.160 0.000 0.970 56 T HN 0.516 nan 8.240 nan 0.000 0.438 57 E N 2.854 123.083 120.200 0.049 0.000 2.197 57 E HA 0.594 4.944 4.350 -0.001 0.000 0.281 57 E C -0.758 175.860 176.600 0.030 0.000 0.995 57 E CA -0.797 55.625 56.400 0.036 0.000 0.808 57 E CB 0.851 30.567 29.700 0.027 0.000 1.093 57 E HN 0.496 nan 8.360 nan 0.000 0.394 58 V N 1.400 121.332 119.914 0.031 0.000 2.789 58 V HA 0.408 4.527 4.120 -0.001 0.000 0.311 58 V C -0.661 175.447 176.094 0.023 0.000 1.073 58 V CA -1.200 61.119 62.300 0.031 0.000 0.921 58 V CB 1.777 33.621 31.823 0.035 0.000 1.009 58 V HN 0.612 nan 8.190 nan 0.000 0.426 59 Q N 2.248 122.062 119.800 0.024 0.000 2.307 59 Q HA 0.465 4.804 4.340 -0.001 0.000 0.259 59 Q C -0.683 175.293 176.000 -0.041 0.000 0.998 59 Q CA -0.173 55.632 55.803 0.002 0.000 0.923 59 Q CB 1.904 30.650 28.738 0.013 0.000 1.196 59 Q HN 0.739 nan 8.270 nan 0.000 0.416 60 V N 2.314 122.202 119.914 -0.044 0.000 2.350 60 V HA 0.449 4.569 4.120 -0.001 0.000 0.276 60 V C 0.110 176.126 176.094 -0.131 0.000 1.028 60 V CA -0.746 61.505 62.300 -0.083 0.000 0.860 60 V CB 1.212 33.029 31.823 -0.010 0.000 0.990 60 V HN 0.777 nan 8.190 nan 0.000 0.453 61 A N 6.327 128.856 122.820 -0.484 0.000 2.309 61 A HA 0.910 5.229 4.320 -0.001 0.000 0.298 61 A C -0.637 176.758 177.584 -0.316 0.000 1.165 61 A CA -0.326 51.273 52.037 -0.731 0.000 0.821 61 A CB 0.339 18.123 19.000 -2.026 0.000 1.102 61 A HN 0.938 nan 8.150 nan 0.000 0.500 62 F N -0.231 119.571 119.950 -0.246 0.000 2.588 62 F HA 0.696 5.222 4.527 -0.001 0.000 0.310 62 F C -0.396 175.475 175.800 0.118 0.000 1.082 62 F CA -1.005 56.964 58.000 -0.052 0.000 0.929 62 F CB 1.486 40.456 39.000 -0.049 0.000 1.254 62 F HN 0.569 nan 8.300 nan 0.000 0.455 63 E N 3.201 123.567 120.200 0.276 0.000 2.229 63 E HA 0.374 4.723 4.350 -0.001 0.000 0.283 63 E C -0.918 175.710 176.600 0.047 0.000 1.030 63 E CA -0.564 55.908 56.400 0.121 0.000 0.836 63 E CB 0.903 30.687 29.700 0.139 0.000 1.068 63 E HN 0.711 nan 8.360 nan 0.000 0.401 64 L N 4.612 125.778 121.223 -0.095 0.000 2.439 64 L HA 0.192 4.531 4.340 -0.001 0.000 0.269 64 L C 0.086 176.936 176.870 -0.033 0.000 1.179 64 L CA -0.121 54.697 54.840 -0.037 0.000 0.828 64 L CB 0.352 42.353 42.059 -0.096 0.000 1.106 64 L HN 0.817 nan 8.230 nan 0.000 0.467 65 D N 0.000 120.405 120.400 0.008 0.000 6.856 65 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 65 D CA 0.000 54.002 54.000 0.003 0.000 0.868 65 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 65 D HN 0.000 nan 8.370 nan 0.000 0.683