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 1sfu_1_A DATA FIRST_RESID 6 DATA SEQUENCE CTVNDAEIFS LVKKEVLSLN TNDYTTAISL SNRLKINKKK INQQLYKLQK DATA SEQUENCE EDTVKMVPSN PPKWFKNYNC 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 6 C HA 0.000 nan 4.460 nan 0.000 0.000 6 C C 0.000 174.990 174.990 -0.000 0.000 0.000 6 C CA 0.000 59.018 59.018 -0.000 0.000 0.000 6 C CB 0.000 27.740 27.740 -0.001 0.000 0.000 7 T N -0.020 114.533 114.554 -0.000 0.000 2.861 7 T HA 0.775 5.124 4.350 -0.002 0.000 0.287 7 T C -0.693 174.007 174.700 0.001 0.000 1.003 7 T CA 0.319 62.419 62.100 0.000 0.000 0.977 7 T CB 1.177 70.044 68.868 -0.001 0.000 0.996 7 T HN 0.962 nan 8.240 nan 0.000 0.448 8 V N 2.121 122.037 119.914 0.003 0.000 2.266 8 V HA 0.681 4.800 4.120 -0.002 0.000 0.271 8 V C 0.723 176.821 176.094 0.007 0.000 1.032 8 V CA -0.034 62.270 62.300 0.006 0.000 0.806 8 V CB -0.641 31.187 31.823 0.008 0.000 1.052 8 V HN 1.303 nan 8.190 nan 0.000 0.449 9 N N 2.580 121.282 118.700 0.004 0.000 2.058 9 N HA -0.148 4.591 4.740 -0.002 0.000 0.205 9 N C 1.020 176.537 175.510 0.012 0.000 1.185 9 N CA 1.748 54.800 53.050 0.004 0.000 0.945 9 N CB -0.267 38.218 38.487 -0.004 0.000 0.958 9 N HN 0.737 nan 8.380 nan 0.000 0.388 10 D N -1.217 119.191 120.400 0.013 0.000 2.366 10 D HA 0.284 4.923 4.640 -0.002 0.000 0.205 10 D C 2.219 178.557 176.300 0.063 0.000 1.022 10 D CA 0.811 54.830 54.000 0.033 0.000 0.868 10 D CB -0.286 40.531 40.800 0.029 0.000 0.953 10 D HN 0.621 nan 8.370 nan 0.000 0.514 11 A N 1.449 124.291 122.820 0.036 0.000 1.948 11 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 11 A C 2.096 179.753 177.584 0.123 0.000 1.177 11 A CA 1.369 53.442 52.037 0.059 0.000 0.636 11 A CB -0.353 18.650 19.000 0.006 0.000 0.815 11 A HN 0.070 nan 8.150 nan 0.000 0.449 12 E N 0.087 120.332 120.200 0.074 0.000 2.208 12 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 12 E C 1.831 178.466 176.600 0.058 0.000 0.988 12 E CA 0.979 57.415 56.400 0.060 0.000 0.828 12 E CB -0.166 29.552 29.700 0.031 0.000 0.763 12 E HN 0.730 nan 8.360 nan 0.000 0.478 13 I N 0.009 120.619 120.570 0.067 0.000 2.233 13 I HA -0.193 3.976 4.170 -0.002 0.000 0.243 13 I C 2.423 178.572 176.117 0.053 0.000 1.093 13 I CA 0.721 62.046 61.300 0.041 0.000 1.380 13 I CB -0.543 37.480 38.000 0.039 0.000 1.067 13 I HN 0.014 nan 8.210 nan 0.000 0.413 14 F N 2.127 122.055 119.950 -0.036 0.000 2.091 14 F HA -0.291 4.235 4.527 -0.001 0.000 0.299 14 F C 2.644 178.421 175.800 -0.038 0.000 1.103 14 F CA 2.072 60.048 58.000 -0.040 0.000 1.228 14 F CB -0.298 38.686 39.000 -0.027 0.000 0.984 14 F HN -0.061 nan 8.300 nan 0.000 0.477 15 S N 0.920 116.691 115.700 0.117 0.000 2.368 15 S HA -0.165 4.304 4.470 -0.002 0.000 0.225 15 S C 2.085 176.635 174.600 -0.083 0.000 1.030 15 S CA 1.529 59.736 58.200 0.011 0.000 0.999 15 S CB -0.592 62.659 63.200 0.085 0.000 0.844 15 S HN 0.393 nan 8.310 nan 0.000 0.459 16 L N 1.017 122.204 121.223 -0.060 0.000 2.046 16 L HA -0.078 4.261 4.340 -0.002 0.000 0.208 16 L C 2.330 179.125 176.870 -0.124 0.000 1.077 16 L CA 0.854 55.650 54.840 -0.073 0.000 0.747 16 L CB -0.688 41.341 42.059 -0.050 0.000 0.896 16 L HN 0.203 nan 8.230 nan 0.000 0.432 17 V N -0.039 119.769 119.914 -0.176 0.000 2.358 17 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 17 V C 2.531 178.466 176.094 -0.265 0.000 1.047 17 V CA 1.847 64.011 62.300 -0.226 0.000 1.035 17 V CB -0.550 31.108 31.823 -0.274 0.000 0.658 17 V HN 0.431 nan 8.190 nan 0.000 0.452 18 K N 0.523 120.703 120.400 -0.367 0.000 2.057 18 K HA -0.255 4.064 4.320 -0.002 0.000 0.207 18 K C 2.294 178.786 176.600 -0.182 0.000 1.049 18 K CA 1.896 57.981 56.287 -0.336 0.000 0.931 18 K CB -0.176 32.051 32.500 -0.453 0.000 0.714 18 K HN 0.346 nan 8.250 nan 0.000 0.440 19 K N 0.320 120.634 120.400 -0.144 0.000 2.063 19 K HA -0.163 4.156 4.320 -0.002 0.000 0.208 19 K C 1.924 178.477 176.600 -0.079 0.000 1.048 19 K CA 1.570 57.804 56.287 -0.087 0.000 0.928 19 K CB 0.112 32.573 32.500 -0.066 0.000 0.713 19 K HN 0.155 nan 8.250 nan 0.000 0.442 20 E N 0.186 120.329 120.200 -0.095 0.000 2.051 20 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 20 E C 2.139 178.695 176.600 -0.074 0.000 0.991 20 E CA 1.611 57.962 56.400 -0.082 0.000 0.799 20 E CB -0.386 29.257 29.700 -0.094 0.000 0.748 20 E HN 0.362 nan 8.360 nan 0.000 0.449 21 V N -0.586 119.275 119.914 -0.089 0.000 2.427 21 V HA -0.165 3.954 4.120 -0.002 0.000 0.248 21 V C 2.427 178.504 176.094 -0.030 0.000 1.051 21 V CA 1.290 63.557 62.300 -0.056 0.000 1.048 21 V CB -0.910 30.875 31.823 -0.062 0.000 0.666 21 V HN 0.099 nan 8.190 nan 0.000 0.456 22 L N 1.880 123.078 121.223 -0.042 0.000 2.275 22 L HA -0.072 4.267 4.340 -0.002 0.000 0.215 22 L C 2.739 179.602 176.870 -0.012 0.000 1.119 22 L CA 1.561 56.388 54.840 -0.021 0.000 0.790 22 L CB -0.522 41.520 42.059 -0.029 0.000 0.919 22 L HN 0.662 nan 8.230 nan 0.000 0.443 23 S N -0.837 114.849 115.700 -0.023 0.000 2.562 23 S HA 0.089 4.558 4.470 -0.002 0.000 0.221 23 S C 0.807 175.398 174.600 -0.014 0.000 0.975 23 S CA -0.247 57.942 58.200 -0.019 0.000 0.918 23 S CB -0.381 62.802 63.200 -0.028 0.000 0.772 23 S HN 0.214 nan 8.310 nan 0.000 0.531 24 L N 2.470 123.687 121.223 -0.011 0.000 2.452 24 L HA 0.286 4.625 4.340 -0.002 0.000 0.267 24 L C 0.327 177.208 176.870 0.017 0.000 1.188 24 L CA -0.617 54.218 54.840 -0.007 0.000 0.821 24 L CB 0.161 42.218 42.059 -0.003 0.000 1.102 24 L HN 0.185 nan 8.230 nan 0.000 0.470 25 N N 0.453 119.163 118.700 0.016 0.000 2.529 25 N HA 0.085 4.824 4.740 -0.002 0.000 0.278 25 N C 0.957 176.516 175.510 0.082 0.000 1.146 25 N CA -0.171 52.902 53.050 0.038 0.000 0.980 25 N CB 1.456 39.957 38.487 0.024 0.000 1.124 25 N HN 0.562 nan 8.380 nan 0.000 0.458 26 T N 0.895 115.511 114.554 0.104 0.000 2.714 26 T HA -0.223 4.126 4.350 -0.002 0.000 0.268 26 T C 1.491 176.322 174.700 0.217 0.000 1.036 26 T CA 1.592 63.790 62.100 0.163 0.000 1.148 26 T CB -0.171 68.784 68.868 0.144 0.000 0.856 26 T HN 0.538 nan 8.240 nan 0.000 0.462 27 N N 0.822 119.619 118.700 0.162 0.000 2.494 27 N HA -0.009 4.730 4.740 -0.002 0.000 0.182 27 N C 0.117 175.750 175.510 0.205 0.000 1.076 27 N CA 0.254 53.417 53.050 0.189 0.000 0.908 27 N CB 0.052 38.606 38.487 0.113 0.000 0.967 27 N HN 0.325 nan 8.380 nan 0.000 0.449 28 D N -1.335 119.132 120.400 0.111 0.000 2.387 28 D HA 0.266 4.905 4.640 -0.002 0.000 0.255 28 D C -0.865 175.361 176.300 -0.123 0.000 1.081 28 D CA -0.384 53.589 54.000 -0.045 0.000 0.994 28 D CB 0.624 41.360 40.800 -0.106 0.000 1.127 28 D HN 0.171 nan 8.370 nan 0.000 0.513 29 Y N -1.975 118.119 120.300 -0.343 0.000 2.625 29 Y HA 0.666 5.215 4.550 -0.001 0.000 0.338 29 Y C -0.691 175.035 175.900 -0.291 0.000 1.123 29 Y CA -0.987 56.753 58.100 -0.600 0.000 1.046 29 Y CB 1.221 38.872 38.460 -1.348 0.000 1.299 29 Y HN 0.290 nan 8.280 nan 0.000 0.464 30 T N 0.166 114.745 114.554 0.042 0.000 2.716 30 T HA 0.781 5.130 4.350 -0.002 0.000 0.286 30 T C -0.982 173.850 174.700 0.220 0.000 1.052 30 T CA 0.056 62.196 62.100 0.066 0.000 1.024 30 T CB 1.455 70.319 68.868 -0.007 0.000 1.349 30 T HN 1.268 nan 8.240 nan 0.000 0.525 31 T N -1.284 113.367 114.554 0.162 0.000 2.887 31 T HA 0.738 5.087 4.350 -0.002 0.000 0.292 31 T C 1.305 176.055 174.700 0.085 0.000 1.087 31 T CA -0.089 62.147 62.100 0.227 0.000 1.009 31 T CB 1.115 70.089 68.868 0.177 0.000 1.203 31 T HN 0.684 nan 8.240 nan 0.000 0.518 32 A N 0.553 123.422 122.820 0.082 0.000 1.898 32 A HA 0.067 4.386 4.320 -0.002 0.000 0.216 32 A C 2.126 179.705 177.584 -0.008 0.000 1.181 32 A CA 1.541 53.555 52.037 -0.039 0.000 0.620 32 A CB -1.046 17.958 19.000 0.007 0.000 0.819 32 A HN 0.894 nan 8.150 nan 0.000 0.442 33 I N -0.310 120.281 120.570 0.035 0.000 2.208 33 I HA -0.183 3.986 4.170 -0.002 0.000 0.245 33 I C 2.520 178.641 176.117 0.007 0.000 1.097 33 I CA 2.162 63.477 61.300 0.024 0.000 1.363 33 I CB -0.519 37.505 38.000 0.039 0.000 1.051 33 I HN 0.279 nan 8.210 nan 0.000 0.413 34 S N -0.022 115.683 115.700 0.009 0.000 2.356 34 S HA -0.133 4.336 4.470 -0.002 0.000 0.223 34 S C 2.111 176.694 174.600 -0.029 0.000 1.032 34 S CA 1.607 59.802 58.200 -0.008 0.000 1.005 34 S CB -0.536 62.660 63.200 -0.007 0.000 0.867 34 S HN 0.517 nan 8.310 nan 0.000 0.449 35 L N 1.097 122.293 121.223 -0.045 0.000 2.046 35 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 35 L C 2.902 179.736 176.870 -0.058 0.000 1.077 35 L CA 1.576 56.374 54.840 -0.070 0.000 0.747 35 L CB -0.761 41.227 42.059 -0.118 0.000 0.896 35 L HN 0.422 nan 8.230 nan 0.000 0.432 36 S N 0.270 115.941 115.700 -0.049 0.000 2.383 36 S HA -0.244 4.225 4.470 -0.002 0.000 0.229 36 S C 1.844 176.429 174.600 -0.026 0.000 1.030 36 S CA 1.968 60.147 58.200 -0.035 0.000 1.002 36 S CB -0.330 62.857 63.200 -0.021 0.000 0.829 36 S HN 0.470 nan 8.310 nan 0.000 0.467 37 N N 0.933 119.620 118.700 -0.022 0.000 2.188 37 N HA -0.007 4.732 4.740 -0.002 0.000 0.184 37 N C 1.929 177.426 175.510 -0.022 0.000 1.018 37 N CA 1.379 54.418 53.050 -0.017 0.000 0.858 37 N CB -0.199 38.279 38.487 -0.013 0.000 0.989 37 N HN 0.475 nan 8.380 nan 0.000 0.426 38 R N -0.599 119.884 120.500 -0.029 0.000 2.052 38 R HA 0.065 4.404 4.340 -0.002 0.000 0.226 38 R C 1.479 177.761 176.300 -0.030 0.000 1.145 38 R CA 0.952 57.034 56.100 -0.031 0.000 0.952 38 R CB -0.446 29.831 30.300 -0.038 0.000 0.847 38 R HN 0.160 nan 8.270 nan 0.000 0.431 39 L N 1.667 122.868 121.223 -0.037 0.000 2.622 39 L HA 0.014 4.353 4.340 -0.002 0.000 0.233 39 L C 0.212 177.066 176.870 -0.026 0.000 1.156 39 L CA 0.785 55.605 54.840 -0.035 0.000 0.866 39 L CB -0.463 41.569 42.059 -0.045 0.000 0.980 39 L HN 0.070 nan 8.230 nan 0.000 0.448 40 K N 0.420 120.807 120.400 -0.023 0.000 3.156 40 K HA -0.181 4.138 4.320 -0.002 0.000 0.266 40 K C -0.228 176.363 176.600 -0.015 0.000 0.966 40 K CA 0.774 57.051 56.287 -0.016 0.000 0.719 40 K CB -1.838 30.654 32.500 -0.013 0.000 1.333 40 K HN 0.350 nan 8.250 nan 0.000 0.468 41 I N 0.175 120.733 120.570 -0.019 0.000 2.785 41 I HA 0.161 4.330 4.170 -0.002 0.000 0.302 41 I C 0.633 176.742 176.117 -0.014 0.000 1.069 41 I CA -1.012 60.279 61.300 -0.016 0.000 1.045 41 I CB 1.832 39.819 38.000 -0.022 0.000 1.236 41 I HN 0.068 nan 8.210 nan 0.000 0.429 42 N N 3.866 122.561 118.700 -0.008 0.000 2.412 42 N HA -0.035 4.704 4.740 -0.002 0.000 0.254 42 N C 0.819 176.326 175.510 -0.005 0.000 1.232 42 N CA 0.007 53.055 53.050 -0.003 0.000 0.880 42 N CB 0.987 39.476 38.487 0.002 0.000 1.076 42 N HN 0.537 nan 8.380 nan 0.000 0.458 43 K N 2.852 123.252 120.400 0.001 0.000 2.103 43 K HA -0.246 4.073 4.320 -0.002 0.000 0.207 43 K C 1.828 178.436 176.600 0.013 0.000 1.048 43 K CA 1.394 57.683 56.287 0.003 0.000 0.930 43 K CB 0.065 32.576 32.500 0.019 0.000 0.716 43 K HN 0.441 nan 8.250 nan 0.000 0.444 44 K N 0.898 121.309 120.400 0.020 0.000 2.057 44 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 44 K C 1.769 178.383 176.600 0.024 0.000 1.049 44 K CA 1.628 57.932 56.287 0.029 0.000 0.931 44 K CB 0.065 32.579 32.500 0.024 0.000 0.714 44 K HN 0.067 nan 8.250 nan 0.000 0.440 45 K N 0.388 120.794 120.400 0.010 0.000 2.057 45 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 45 K C 2.101 178.695 176.600 -0.010 0.000 1.049 45 K CA 1.208 57.499 56.287 0.007 0.000 0.931 45 K CB -0.097 32.404 32.500 0.002 0.000 0.714 45 K HN 0.158 nan 8.250 nan 0.000 0.440 46 I N 2.156 122.704 120.570 -0.037 0.000 2.208 46 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 46 I C 1.848 177.883 176.117 -0.137 0.000 1.097 46 I CA 1.449 62.691 61.300 -0.097 0.000 1.363 46 I CB -1.124 36.809 38.000 -0.111 0.000 1.051 46 I HN 0.229 nan 8.210 nan 0.000 0.413 47 N N 0.781 119.448 118.700 -0.055 0.000 2.142 47 N HA -0.170 4.569 4.740 -0.002 0.000 0.186 47 N C 1.841 177.433 175.510 0.136 0.000 1.023 47 N CA 0.993 54.060 53.050 0.029 0.000 0.852 47 N CB -0.233 38.370 38.487 0.194 0.000 0.998 47 N HN 0.486 nan 8.380 nan 0.000 0.424 48 Q N 0.218 120.077 119.800 0.098 0.000 2.135 48 Q HA -0.148 4.191 4.340 -0.002 0.000 0.204 48 Q C 1.659 177.730 176.000 0.118 0.000 0.981 48 Q CA 1.126 56.997 55.803 0.114 0.000 0.856 48 Q CB 0.053 28.832 28.738 0.069 0.000 0.902 48 Q HN 0.356 nan 8.270 nan 0.000 0.425 49 Q N 0.128 119.961 119.800 0.055 0.000 2.163 49 Q HA 0.009 4.348 4.340 -0.002 0.000 0.198 49 Q C 2.199 178.167 176.000 -0.054 0.000 0.954 49 Q CA 0.747 56.600 55.803 0.084 0.000 0.851 49 Q CB -0.174 28.589 28.738 0.041 0.000 0.928 49 Q HN 0.398 nan 8.270 nan 0.000 0.459 50 L N -0.444 120.598 121.223 -0.302 0.000 2.042 50 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 50 L C 2.217 178.817 176.870 -0.450 0.000 1.076 50 L CA 1.443 55.858 54.840 -0.708 0.000 0.749 50 L CB -0.495 40.604 42.059 -1.600 0.000 0.893 50 L HN 0.202 nan 8.230 nan 0.000 0.432 51 Y N -0.135 120.133 120.300 -0.053 0.000 2.314 51 Y HA -0.178 4.371 4.550 -0.001 0.000 0.293 51 Y C 2.545 178.539 175.900 0.157 0.000 1.129 51 Y CA 1.064 59.281 58.100 0.194 0.000 1.201 51 Y CB -0.132 38.444 38.460 0.194 0.000 0.999 51 Y HN 0.058 nan 8.280 nan 0.000 0.541 52 K N -0.436 120.116 120.400 0.254 0.000 2.097 52 K HA -0.151 4.168 4.320 -0.002 0.000 0.205 52 K C 1.875 178.637 176.600 0.270 0.000 1.050 52 K CA 1.107 57.536 56.287 0.236 0.000 0.938 52 K CB -0.349 32.292 32.500 0.235 0.000 0.718 52 K HN 0.153 nan 8.250 nan 0.000 0.442 53 L N 1.760 123.128 121.223 0.242 0.000 2.141 53 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 53 L C 2.396 179.351 176.870 0.140 0.000 1.094 53 L CA 1.633 56.572 54.840 0.164 0.000 0.763 53 L CB -0.359 41.650 42.059 -0.083 0.000 0.908 53 L HN 0.188 nan 8.230 nan 0.000 0.437 54 Q N -0.709 119.197 119.800 0.176 0.000 2.167 54 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 54 Q C 2.033 178.120 176.000 0.145 0.000 0.970 54 Q CA 1.418 57.335 55.803 0.190 0.000 0.855 54 Q CB 0.020 28.923 28.738 0.276 0.000 0.911 54 Q HN 0.485 nan 8.270 nan 0.000 0.438 55 K N 0.218 120.714 120.400 0.159 0.000 2.209 55 K HA -0.134 4.185 4.320 -0.002 0.000 0.204 55 K C 1.214 177.872 176.600 0.096 0.000 1.048 55 K CA 1.261 57.621 56.287 0.121 0.000 0.940 55 K CB 0.123 32.695 32.500 0.121 0.000 0.729 55 K HN 0.343 nan 8.250 nan 0.000 0.451 56 E N 0.506 120.775 120.200 0.115 0.000 2.465 56 E HA -0.040 4.309 4.350 -0.002 0.000 0.191 56 E C -0.575 176.067 176.600 0.069 0.000 1.053 56 E CA -0.047 56.413 56.400 0.099 0.000 0.869 56 E CB 0.322 30.112 29.700 0.150 0.000 0.977 56 E HN 0.184 nan 8.360 nan 0.000 0.483 57 D N -0.393 120.042 120.400 0.058 0.000 3.079 57 D HA -0.168 4.471 4.640 -0.002 0.000 0.214 57 D C 0.763 177.068 176.300 0.008 0.000 1.145 57 D CA 1.413 55.426 54.000 0.021 0.000 0.958 57 D CB -1.549 39.251 40.800 -0.001 0.000 1.117 57 D HN 0.227 nan 8.370 nan 0.000 0.416 58 T N -0.757 113.816 114.554 0.032 0.000 2.942 58 T HA 0.113 4.462 4.350 -0.002 0.000 0.265 58 T C 1.022 175.737 174.700 0.024 0.000 1.062 58 T CA 0.910 63.019 62.100 0.014 0.000 1.139 58 T CB 0.838 69.705 68.868 -0.001 0.000 0.883 58 T HN 0.193 nan 8.240 nan 0.000 0.468 59 V N 0.769 120.721 119.914 0.064 0.000 3.040 59 V HA 0.764 4.883 4.120 -0.002 0.000 0.312 59 V C -1.762 174.422 176.094 0.149 0.000 1.115 59 V CA -1.095 61.287 62.300 0.137 0.000 0.998 59 V CB 2.407 34.352 31.823 0.203 0.000 1.042 59 V HN 0.106 nan 8.190 nan 0.000 0.433 60 K N 5.166 125.662 120.400 0.161 0.000 2.426 60 K HA 0.581 4.900 4.320 -0.002 0.000 0.254 60 K C -0.978 175.593 176.600 -0.048 0.000 0.936 60 K CA -0.473 55.837 56.287 0.037 0.000 0.801 60 K CB 1.647 34.123 32.500 -0.040 0.000 1.139 60 K HN 0.710 nan 8.250 nan 0.000 0.424 61 M N 5.257 124.651 119.600 -0.344 0.000 2.318 61 M HA 0.420 4.899 4.480 -0.002 0.000 0.347 61 M C -1.392 174.650 176.300 -0.431 0.000 1.175 61 M CA -0.801 54.008 55.300 -0.818 0.000 1.075 61 M CB 1.469 33.210 32.600 -1.431 0.000 1.614 61 M HN 0.454 nan 8.290 nan 0.000 0.456 62 V N 8.171 127.860 119.914 -0.375 0.000 2.376 62 V HA 0.336 4.455 4.120 -0.002 0.000 0.287 62 V C -1.925 174.045 176.094 -0.208 0.000 1.015 62 V CA -1.252 60.921 62.300 -0.211 0.000 0.834 62 V CB 1.638 33.405 31.823 -0.094 0.000 1.001 62 V HN 0.686 nan 8.190 nan 0.000 0.428 63 P HA -0.002 nan 4.420 nan 0.000 0.232 63 P C 0.195 177.452 177.300 -0.071 0.000 1.606 63 P CA 0.789 63.833 63.100 -0.094 0.000 1.105 63 P CB 0.371 32.035 31.700 -0.060 0.000 1.919 64 S N 1.672 117.322 115.700 -0.084 0.000 2.690 64 S HA 0.369 4.838 4.470 -0.002 0.000 0.285 64 S C 0.188 174.773 174.600 -0.025 0.000 1.135 64 S CA -0.712 57.452 58.200 -0.060 0.000 1.020 64 S CB 0.586 63.732 63.200 -0.090 0.000 1.159 64 S HN 0.185 nan 8.310 nan 0.000 0.534 65 N N 2.654 121.349 118.700 -0.008 0.000 2.626 65 N HA 0.386 5.125 4.740 -0.002 0.000 0.249 65 N C -2.336 173.191 175.510 0.028 0.000 1.021 65 N CA -0.779 52.281 53.050 0.016 0.000 0.886 65 N CB 1.302 39.798 38.487 0.015 0.000 1.149 65 N HN 0.566 nan 8.380 nan 0.000 0.517 66 P HA 0.507 nan 4.420 nan 0.000 0.282 66 P C -2.900 174.424 177.300 0.040 0.000 1.287 66 P CA -1.354 61.785 63.100 0.065 0.000 0.792 66 P CB 0.058 31.819 31.700 0.102 0.000 1.163 67 P HA 0.162 nan 4.420 nan 0.000 0.268 67 P C -0.453 176.768 177.300 -0.131 0.000 1.205 67 P CA 0.408 63.453 63.100 -0.092 0.000 0.771 67 P CB 0.310 31.946 31.700 -0.106 0.000 0.858 68 K N 2.275 122.504 120.400 -0.284 0.000 2.138 68 K HA 0.413 4.732 4.320 -0.002 0.000 0.263 68 K C -1.061 175.320 176.600 -0.365 0.000 0.965 68 K CA -0.357 55.786 56.287 -0.240 0.000 0.868 68 K CB 1.077 33.297 32.500 -0.468 0.000 1.083 68 K HN 0.427 nan 8.250 nan 0.000 0.443 69 W N 2.951 124.193 121.300 -0.096 0.000 2.471 69 W HA 0.383 5.042 4.660 -0.002 0.000 0.318 69 W C -0.832 175.628 176.519 -0.099 0.000 1.034 69 W CA -0.445 56.880 57.345 -0.034 0.000 1.224 69 W CB 0.667 30.082 29.460 -0.075 0.000 1.335 69 W HN 0.348 nan 8.180 nan 0.000 0.452 70 F N 2.185 122.231 119.950 0.160 0.000 2.492 70 F HA 0.416 4.942 4.527 -0.001 0.000 0.327 70 F C 0.649 176.506 175.800 0.096 0.000 1.079 70 F CA -1.594 56.484 58.000 0.131 0.000 0.967 70 F CB 1.352 40.400 39.000 0.080 0.000 1.169 70 F HN 0.103 nan 8.300 nan 0.000 0.472 71 K N 1.700 122.254 120.400 0.255 0.000 2.270 71 K HA 0.106 4.425 4.320 -0.002 0.000 0.276 71 K C -0.140 176.528 176.600 0.113 0.000 1.023 71 K CA -0.415 55.956 56.287 0.142 0.000 0.955 71 K CB 0.425 32.985 32.500 0.101 0.000 0.975 71 K HN 0.757 nan 8.250 nan 0.000 0.471 72 N N 2.875 121.587 118.700 0.021 0.000 2.411 72 N HA -0.133 4.606 4.740 -0.002 0.000 0.265 72 N C 0.597 176.065 175.510 -0.071 0.000 1.266 72 N CA -0.007 52.972 53.050 -0.119 0.000 0.889 72 N CB 0.317 38.730 38.487 -0.124 0.000 1.069 72 N HN 0.548 nan 8.380 nan 0.000 0.476 73 Y N 2.387 122.716 120.300 0.048 0.000 2.569 73 Y HA -0.000 4.548 4.550 -0.002 0.000 0.293 73 Y C 1.136 177.053 175.900 0.029 0.000 1.144 73 Y CA 0.497 58.621 58.100 0.039 0.000 1.321 73 Y CB -0.602 37.871 38.460 0.021 0.000 0.982 73 Y HN 0.519 nan 8.280 nan 0.000 0.558 74 N N 0.081 118.876 118.700 0.158 0.000 2.512 74 N HA -0.055 4.684 4.740 -0.002 0.000 0.183 74 N C 0.407 175.972 175.510 0.092 0.000 1.073 74 N CA 0.748 53.891 53.050 0.155 0.000 0.911 74 N CB -0.333 38.189 38.487 0.058 0.000 0.964 74 N HN 0.330 nan 8.380 nan 0.000 0.447 75 C N 0.000 119.344 119.300 0.073 0.000 2.653 75 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 75 C CA 0.000 59.051 59.018 0.055 0.000 1.963 75 C CB 0.000 27.764 27.740 0.040 0.000 2.134 75 C HN 0.000 nan 8.230 nan 0.000 0.568