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 2nz1_1_D DATA FIRST_RESID 8 DATA SEQUENCE PVTccYNFTN RKISVQRLAS YRRITSSKcP KEAVIFKTIV AKEIcADPKQ DATA SEQUENCE KWVQDSIDHL DKQT 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.310 177.300 0.017 0.000 1.155 8 P CA 0.000 63.108 63.100 0.013 0.000 0.800 8 P CB 0.000 31.706 31.700 0.010 0.000 0.726 9 V N 1.846 121.772 119.914 0.019 0.000 2.530 9 V HA 0.443 4.563 4.120 0.000 0.000 0.282 9 V C 0.753 176.871 176.094 0.039 0.000 1.048 9 V CA 0.551 62.864 62.300 0.022 0.000 0.997 9 V CB 1.306 33.140 31.823 0.017 0.000 0.987 9 V HN 0.485 nan 8.190 nan 0.000 0.477 10 T N 2.306 116.883 114.554 0.038 0.000 2.925 10 T HA 0.711 5.061 4.350 0.000 0.000 0.285 10 T C -0.343 174.384 174.700 0.045 0.000 1.021 10 T CA -0.651 61.485 62.100 0.061 0.000 1.042 10 T CB 1.506 70.408 68.868 0.055 0.000 1.037 10 T HN 0.630 nan 8.240 nan 0.000 0.481 11 c N 0.369 119.013 118.600 0.074 0.000 3.256 11 c HA 0.813 5.383 4.570 0.000 0.000 0.361 11 c C -0.173 173.860 174.090 -0.095 0.000 1.665 11 c CA -0.683 55.608 56.329 -0.065 0.000 1.445 11 c CB 1.562 43.940 42.510 -0.220 0.000 2.144 11 c HN 1.082 nan 8.230 nan 0.000 0.448 12 c N 0.273 118.685 118.600 -0.314 0.000 2.408 12 c HA 0.552 5.122 4.570 0.000 0.000 0.321 12 c C -0.052 173.679 174.090 -0.599 0.000 1.245 12 c CA -0.222 55.949 56.329 -0.264 0.000 1.523 12 c CB -0.273 42.136 42.510 -0.168 0.000 2.178 12 c HN 0.960 nan 8.230 nan 0.000 0.488 13 Y N 0.781 120.978 120.300 -0.172 0.000 2.444 13 Y HA 0.301 4.851 4.550 0.000 0.000 0.252 13 Y C 1.026 176.771 175.900 -0.259 0.000 1.091 13 Y CA 0.087 58.077 58.100 -0.185 0.000 1.276 13 Y CB 0.331 38.730 38.460 -0.102 0.000 1.170 13 Y HN 0.601 nan 8.280 nan 0.000 0.517 14 N N -0.712 117.875 118.700 -0.188 0.000 2.396 14 N HA 0.282 5.022 4.740 0.000 0.000 0.275 14 N C -1.814 173.550 175.510 -0.245 0.000 1.218 14 N CA -0.448 52.473 53.050 -0.215 0.000 0.812 14 N CB 1.919 40.394 38.487 -0.021 0.000 1.592 14 N HN -0.211 nan 8.380 nan 0.000 0.480 15 F N 0.213 120.209 119.950 0.076 0.000 2.470 15 F HA 0.347 4.874 4.527 0.000 0.000 0.329 15 F C 1.368 177.247 175.800 0.131 0.000 1.072 15 F CA -0.556 57.501 58.000 0.095 0.000 0.989 15 F CB 1.426 40.474 39.000 0.080 0.000 1.193 15 F HN 0.154 nan 8.300 nan 0.000 0.481 16 T N 2.029 116.824 114.554 0.402 0.000 2.794 16 T HA 0.133 4.483 4.350 0.000 0.000 0.296 16 T C 0.862 175.764 174.700 0.338 0.000 0.949 16 T CA -0.414 61.871 62.100 0.309 0.000 1.101 16 T CB 0.052 69.108 68.868 0.313 0.000 0.905 16 T HN 0.497 nan 8.240 nan 0.000 0.516 17 N N 4.234 123.069 118.700 0.225 0.000 2.398 17 N HA 0.071 4.811 4.740 0.000 0.000 0.188 17 N C 0.005 175.571 175.510 0.093 0.000 1.122 17 N CA 0.218 53.388 53.050 0.199 0.000 0.866 17 N CB 0.342 38.907 38.487 0.131 0.000 0.970 17 N HN 0.525 nan 8.380 nan 0.000 0.462 18 R N 1.183 121.702 120.500 0.032 0.000 2.310 18 R HA 0.222 4.562 4.340 0.000 0.000 0.324 18 R C 0.067 176.052 176.300 -0.525 0.000 0.955 18 R CA -0.616 55.367 56.100 -0.194 0.000 0.830 18 R CB 1.971 32.206 30.300 -0.110 0.000 1.154 18 R HN -0.028 nan 8.270 nan 0.000 0.458 19 K N 4.031 123.763 120.400 -1.112 0.000 2.489 19 K HA 0.064 4.384 4.320 0.000 0.000 0.278 19 K C -0.432 175.652 176.600 -0.861 0.000 1.000 19 K CA 0.144 55.268 56.287 -1.939 0.000 1.012 19 K CB 0.490 32.058 32.500 -1.555 0.000 0.903 19 K HN 0.500 nan 8.250 nan 0.000 0.485 20 I N 2.926 123.130 120.570 -0.610 0.000 2.385 20 I HA 0.013 4.184 4.170 0.000 0.000 0.294 20 I C 0.506 176.506 176.117 -0.194 0.000 0.988 20 I CA -0.573 60.584 61.300 -0.239 0.000 1.265 20 I CB 1.695 39.636 38.000 -0.099 0.000 1.388 20 I HN 0.616 nan 8.210 nan 0.000 0.480 21 S N 4.560 120.172 115.700 -0.147 0.000 2.546 21 S HA 0.003 4.473 4.470 0.000 0.000 0.290 21 S C 1.346 175.892 174.600 -0.090 0.000 1.262 21 S CA -0.625 57.507 58.200 -0.114 0.000 1.083 21 S CB 0.564 63.714 63.200 -0.084 0.000 0.859 21 S HN 0.529 nan 8.310 nan 0.000 0.495 22 V N 3.663 123.519 119.914 -0.097 0.000 3.140 22 V HA -0.055 4.065 4.120 0.000 0.000 0.269 22 V C 1.488 177.571 176.094 -0.018 0.000 1.149 22 V CA 1.193 63.446 62.300 -0.077 0.000 1.162 22 V CB -0.693 31.024 31.823 -0.177 0.000 0.756 22 V HN 0.800 nan 8.190 nan 0.000 0.523 23 Q N 0.389 120.173 119.800 -0.026 0.000 2.280 23 Q HA 0.275 4.615 4.340 0.000 0.000 0.201 23 Q C 1.570 177.580 176.000 0.016 0.000 0.890 23 Q CA 0.362 56.171 55.803 0.009 0.000 0.947 23 Q CB 0.488 29.222 28.738 -0.006 0.000 1.081 23 Q HN 0.708 nan 8.270 nan 0.000 0.502 24 R N -0.335 120.168 120.500 0.006 0.000 2.535 24 R HA 0.336 4.676 4.340 0.000 0.000 0.323 24 R C -0.206 176.112 176.300 0.031 0.000 0.979 24 R CA -0.093 56.015 56.100 0.014 0.000 1.120 24 R CB 0.928 31.226 30.300 -0.003 0.000 1.306 24 R HN 0.038 nan 8.270 nan 0.000 0.540 25 L N 0.827 122.073 121.223 0.039 0.000 2.262 25 L HA 0.361 4.701 4.340 0.000 0.000 0.288 25 L C 1.125 178.066 176.870 0.119 0.000 1.035 25 L CA -0.395 54.488 54.840 0.073 0.000 0.820 25 L CB 1.543 43.614 42.059 0.021 0.000 1.204 25 L HN 0.108 nan 8.230 nan 0.000 0.424 26 A N 3.081 125.977 122.820 0.126 0.000 1.840 26 A HA 0.068 4.388 4.320 0.000 0.000 0.214 26 A C 1.065 178.730 177.584 0.136 0.000 1.198 26 A CA 1.443 53.546 52.037 0.110 0.000 0.608 26 A CB 0.016 19.070 19.000 0.089 0.000 0.839 26 A HN 0.715 nan 8.150 nan 0.000 0.443 27 S N -3.521 112.287 115.700 0.181 0.000 2.790 27 S HA 0.652 5.122 4.470 0.000 0.000 0.292 27 S C -0.801 173.995 174.600 0.327 0.000 1.197 27 S CA -0.084 58.234 58.200 0.197 0.000 0.851 27 S CB 0.830 64.067 63.200 0.061 0.000 1.217 27 S HN 1.485 nan 8.310 nan 0.000 0.526 28 Y N -0.746 119.622 120.300 0.113 0.000 2.638 28 Y HA 0.870 5.420 4.550 0.000 0.000 0.335 28 Y C -0.993 174.882 175.900 -0.041 0.000 1.155 28 Y CA -1.052 57.069 58.100 0.036 0.000 1.046 28 Y CB 1.048 39.515 38.460 0.012 0.000 1.303 28 Y HN 1.211 nan 8.280 nan 0.000 0.460 29 R N 1.504 121.959 120.500 -0.075 0.000 2.734 29 R HA 0.744 5.084 4.340 0.000 0.000 0.271 29 R C -1.770 174.527 176.300 -0.005 0.000 1.021 29 R CA -1.268 54.741 56.100 -0.152 0.000 0.893 29 R CB 2.003 32.230 30.300 -0.122 0.000 1.244 29 R HN 0.894 nan 8.270 nan 0.000 0.464 30 R N 0.802 121.292 120.500 -0.017 0.000 2.732 30 R HA 0.462 4.802 4.340 0.000 0.000 0.278 30 R C -0.150 176.135 176.300 -0.025 0.000 0.976 30 R CA -1.051 55.043 56.100 -0.010 0.000 0.963 30 R CB 1.402 31.707 30.300 0.008 0.000 1.150 30 R HN 0.401 nan 8.270 nan 0.000 0.478 31 I N 2.692 123.247 120.570 -0.024 0.000 2.533 31 I HA -0.020 4.150 4.170 0.000 0.000 0.284 31 I C 1.382 177.484 176.117 -0.024 0.000 1.109 31 I CA 0.843 62.128 61.300 -0.026 0.000 1.412 31 I CB 1.158 39.139 38.000 -0.031 0.000 1.396 31 I HN 0.881 nan 8.210 nan 0.000 0.543 32 T N 0.892 115.432 114.554 -0.024 0.000 2.964 32 T HA 0.036 4.386 4.350 0.000 0.000 0.249 32 T C 0.958 175.647 174.700 -0.019 0.000 1.000 32 T CA -0.155 61.933 62.100 -0.021 0.000 0.992 32 T CB 0.081 68.937 68.868 -0.020 0.000 1.087 32 T HN 0.461 nan 8.240 nan 0.000 0.489 33 S N 2.547 118.236 115.700 -0.019 0.000 2.546 33 S HA 0.142 4.612 4.470 0.000 0.000 0.290 33 S C 1.572 176.161 174.600 -0.018 0.000 1.290 33 S CA 0.131 58.322 58.200 -0.016 0.000 1.069 33 S CB 0.357 63.549 63.200 -0.012 0.000 0.846 33 S HN 0.576 nan 8.310 nan 0.000 0.495 34 S N 4.423 120.115 115.700 -0.013 0.000 2.507 34 S HA -0.024 4.446 4.470 0.000 0.000 0.235 34 S C 1.333 175.927 174.600 -0.010 0.000 0.988 34 S CA 0.520 58.713 58.200 -0.012 0.000 0.944 34 S CB -0.225 62.971 63.200 -0.008 0.000 0.762 34 S HN 0.820 nan 8.310 nan 0.000 0.526 35 K N 0.101 120.497 120.400 -0.007 0.000 2.296 35 K HA 0.124 4.444 4.320 0.000 0.000 0.200 35 K C 0.294 176.890 176.600 -0.007 0.000 1.048 35 K CA 0.222 56.510 56.287 0.001 0.000 0.966 35 K CB -0.204 32.303 32.500 0.010 0.000 0.754 35 K HN 0.395 nan 8.250 nan 0.000 0.466 36 c N 1.740 120.319 118.600 -0.034 0.000 2.466 36 c HA 0.169 4.739 4.570 0.000 0.000 0.379 36 c C -0.448 173.585 174.090 -0.095 0.000 1.251 36 c CA -1.384 54.892 56.329 -0.087 0.000 2.263 36 c CB 1.086 43.531 42.510 -0.108 0.000 2.511 36 c HN 0.371 nan 8.230 nan 0.000 0.573 37 P HA 0.057 nan 4.420 nan 0.000 0.228 37 P C -0.267 176.965 177.300 -0.113 0.000 1.166 37 P CA 0.929 63.957 63.100 -0.119 0.000 0.812 37 P CB 0.542 32.166 31.700 -0.126 0.000 0.857 38 K N 0.646 120.951 120.400 -0.159 0.000 2.371 38 K HA 0.302 4.623 4.320 0.000 0.000 0.251 38 K C -0.264 176.328 176.600 -0.013 0.000 0.934 38 K CA -0.761 55.477 56.287 -0.082 0.000 0.798 38 K CB 2.375 34.791 32.500 -0.141 0.000 1.204 38 K HN -0.095 nan 8.250 nan 0.000 0.427 39 E N 1.589 121.821 120.200 0.053 0.000 2.452 39 E HA 0.210 4.561 4.350 0.000 0.000 0.261 39 E C -1.203 175.482 176.600 0.143 0.000 0.987 39 E CA -0.079 56.354 56.400 0.055 0.000 0.926 39 E CB 0.587 30.306 29.700 0.032 0.000 0.934 39 E HN 0.629 nan 8.360 nan 0.000 0.452 40 A N 3.524 126.389 122.820 0.074 0.000 2.594 40 A HA 0.417 4.737 4.320 0.000 0.000 0.296 40 A C -1.497 176.076 177.584 -0.018 0.000 1.061 40 A CA -0.725 51.389 52.037 0.127 0.000 0.689 40 A CB 1.730 20.852 19.000 0.203 0.000 1.280 40 A HN 0.398 nan 8.150 nan 0.000 0.406 41 V N 2.794 122.642 119.914 -0.109 0.000 2.394 41 V HA 0.426 4.546 4.120 0.000 0.000 0.282 41 V C -0.313 175.609 176.094 -0.287 0.000 1.031 41 V CA -0.163 61.971 62.300 -0.275 0.000 0.881 41 V CB 1.233 32.735 31.823 -0.535 0.000 0.982 41 V HN 0.664 nan 8.190 nan 0.000 0.451 42 I N 5.652 126.093 120.570 -0.216 0.000 2.330 42 I HA 0.400 4.570 4.170 0.000 0.000 0.289 42 I C -0.767 175.280 176.117 -0.117 0.000 1.001 42 I CA -0.247 60.989 61.300 -0.107 0.000 1.193 42 I CB 1.151 39.146 38.000 -0.008 0.000 1.345 42 I HN 0.396 nan 8.210 nan 0.000 0.461 43 F N 5.692 125.724 119.950 0.136 0.000 2.394 43 F HA 0.371 4.898 4.527 0.000 0.000 0.340 43 F C 0.537 176.412 175.800 0.124 0.000 1.105 43 F CA -0.610 57.480 58.000 0.152 0.000 1.124 43 F CB 1.037 40.131 39.000 0.157 0.000 1.145 43 F HN 0.302 nan 8.300 nan 0.000 0.505 44 K N 2.593 123.191 120.400 0.330 0.000 2.265 44 K HA 0.359 4.679 4.320 0.000 0.000 0.267 44 K C -0.100 176.611 176.600 0.184 0.000 0.994 44 K CA -0.501 55.906 56.287 0.200 0.000 0.860 44 K CB 0.865 33.447 32.500 0.136 0.000 1.099 44 K HN 0.817 nan 8.250 nan 0.000 0.448 45 T N 1.075 115.714 114.554 0.142 0.000 2.788 45 T HA 0.142 4.492 4.350 0.000 0.000 0.287 45 T C 1.766 176.514 174.700 0.080 0.000 1.007 45 T CA -0.623 61.539 62.100 0.103 0.000 1.005 45 T CB 0.429 69.345 68.868 0.081 0.000 1.012 45 T HN 0.658 nan 8.240 nan 0.000 0.530 46 I N -1.067 119.540 120.570 0.062 0.000 2.700 46 I HA 0.006 4.176 4.170 0.000 0.000 0.261 46 I C 1.151 177.293 176.117 0.043 0.000 1.219 46 I CA 0.829 62.159 61.300 0.050 0.000 1.463 46 I CB -0.535 37.490 38.000 0.040 0.000 1.092 46 I HN 0.354 nan 8.210 nan 0.000 0.452 47 V N 1.751 121.691 119.914 0.044 0.000 3.514 47 V HA 0.397 4.517 4.120 0.000 0.000 0.301 47 V C 1.517 177.636 176.094 0.042 0.000 1.346 47 V CA 0.383 62.705 62.300 0.037 0.000 1.156 47 V CB -0.942 30.901 31.823 0.033 0.000 1.029 47 V HN 0.667 nan 8.190 nan 0.000 0.428 48 A N -0.221 122.629 122.820 0.050 0.000 2.925 48 A HA -0.252 4.068 4.320 0.000 0.000 0.265 48 A C 0.356 177.974 177.584 0.058 0.000 1.419 48 A CA 1.242 53.311 52.037 0.052 0.000 0.807 48 A CB -1.996 17.028 19.000 0.039 0.000 1.043 48 A HN 0.565 nan 8.150 nan 0.000 0.600 49 K N 0.251 120.692 120.400 0.068 0.000 2.156 49 K HA 0.594 4.914 4.320 0.000 0.000 0.254 49 K C 0.067 176.727 176.600 0.100 0.000 0.950 49 K CA -0.394 55.937 56.287 0.074 0.000 0.849 49 K CB 1.204 33.744 32.500 0.067 0.000 1.100 49 K HN 0.534 nan 8.250 nan 0.000 0.434 50 E N 2.208 122.468 120.200 0.100 0.000 2.202 50 E HA 0.457 4.807 4.350 0.000 0.000 0.272 50 E C -0.638 176.049 176.600 0.146 0.000 0.951 50 E CA -0.629 55.846 56.400 0.126 0.000 0.813 50 E CB 1.701 31.459 29.700 0.098 0.000 1.151 50 E HN 0.325 nan 8.360 nan 0.000 0.398 51 I N 1.647 122.337 120.570 0.200 0.000 2.619 51 I HA 0.227 4.397 4.170 0.000 0.000 0.292 51 I C -0.656 175.611 176.117 0.250 0.000 1.100 51 I CA -0.896 60.539 61.300 0.226 0.000 1.043 51 I CB 1.886 40.048 38.000 0.270 0.000 1.239 51 I HN 0.532 nan 8.210 nan 0.000 0.420 52 c N 4.850 123.585 118.600 0.225 0.000 2.527 52 c HA 0.779 5.349 4.570 0.000 0.000 0.396 52 c C 0.614 174.929 174.090 0.376 0.000 1.289 52 c CA -0.211 56.267 56.329 0.248 0.000 2.047 52 c CB -0.081 42.547 42.510 0.197 0.000 2.568 52 c HN 0.804 nan 8.230 nan 0.000 0.573 53 A N 2.187 125.180 122.820 0.290 0.000 2.455 53 A HA 0.575 4.895 4.320 0.000 0.000 0.300 53 A C -1.010 176.341 177.584 -0.389 0.000 1.040 53 A CA -0.354 51.745 52.037 0.104 0.000 0.697 53 A CB 0.877 19.938 19.000 0.102 0.000 1.265 53 A HN 0.785 nan 8.150 nan 0.000 0.407 54 D N 2.904 122.755 120.400 -0.915 0.000 2.358 54 D HA 0.303 4.943 4.640 0.000 0.000 0.258 54 D C -1.593 174.295 176.300 -0.688 0.000 1.223 54 D CA -1.594 51.582 54.000 -1.372 0.000 0.886 54 D CB 1.231 41.269 40.800 -1.270 0.000 1.120 54 D HN 0.128 nan 8.370 nan 0.000 0.482 55 P HA -0.141 nan 4.420 nan 0.000 0.220 55 P C 0.721 177.841 177.300 -0.299 0.000 1.144 55 P CA 1.297 64.184 63.100 -0.355 0.000 0.800 55 P CB 0.247 31.798 31.700 -0.249 0.000 0.772 56 K N -0.984 119.241 120.400 -0.293 0.000 2.296 56 K HA -0.019 4.301 4.320 0.000 0.000 0.200 56 K C 0.844 177.329 176.600 -0.191 0.000 1.048 56 K CA 0.448 56.614 56.287 -0.202 0.000 0.966 56 K CB -0.093 32.313 32.500 -0.156 0.000 0.754 56 K HN 0.396 nan 8.250 nan 0.000 0.466 57 Q N 1.170 120.810 119.800 -0.267 0.000 2.327 57 Q HA 0.032 4.372 4.340 0.000 0.000 0.254 57 Q C 0.741 176.596 176.000 -0.242 0.000 0.952 57 Q CA 0.036 55.710 55.803 -0.215 0.000 0.884 57 Q CB 1.298 29.884 28.738 -0.253 0.000 1.224 57 Q HN 0.049 nan 8.270 nan 0.000 0.422 58 K N 3.311 123.662 120.400 -0.082 0.000 2.057 58 K HA -0.146 4.174 4.320 0.000 0.000 0.207 58 K C 1.762 178.351 176.600 -0.018 0.000 1.049 58 K CA 1.601 57.863 56.287 -0.042 0.000 0.931 58 K CB -0.041 32.475 32.500 0.026 0.000 0.714 58 K HN 0.844 nan 8.250 nan 0.000 0.440 59 W N 0.446 121.729 121.300 -0.028 0.000 2.392 59 W HA -0.121 4.538 4.660 -0.000 0.000 0.279 59 W C 1.171 177.679 176.519 -0.017 0.000 1.225 59 W CA 0.490 57.814 57.345 -0.034 0.000 1.233 59 W CB -0.803 28.631 29.460 -0.044 0.000 1.122 59 W HN -0.136 nan 8.180 nan 0.000 0.561 60 V N 2.090 121.527 119.914 -0.794 0.000 2.453 60 V HA -0.273 3.847 4.120 0.000 0.000 0.247 60 V C 2.677 178.632 176.094 -0.232 0.000 1.048 60 V CA 2.224 64.121 62.300 -0.671 0.000 1.049 60 V CB -0.889 30.452 31.823 -0.805 0.000 0.672 60 V HN 0.192 nan 8.190 nan 0.000 0.457 61 Q N -0.499 119.168 119.800 -0.222 0.000 2.311 61 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 61 Q C 1.733 177.688 176.000 -0.074 0.000 0.954 61 Q CA 1.116 56.830 55.803 -0.149 0.000 0.885 61 Q CB -0.079 28.579 28.738 -0.133 0.000 0.963 61 Q HN 0.638 nan 8.270 nan 0.000 0.471 62 D N 0.006 120.389 120.400 -0.029 0.000 2.194 62 D HA -0.034 4.606 4.640 0.000 0.000 0.204 62 D C 1.759 178.089 176.300 0.050 0.000 0.964 62 D CA 0.709 54.721 54.000 0.020 0.000 0.846 62 D CB 0.107 40.933 40.800 0.044 0.000 0.962 62 D HN 0.017 nan 8.370 nan 0.000 0.490 63 S N 0.582 116.309 115.700 0.046 0.000 2.383 63 S HA -0.033 4.437 4.470 0.000 0.000 0.227 63 S C 2.172 176.825 174.600 0.089 0.000 1.026 63 S CA 0.418 58.657 58.200 0.066 0.000 0.981 63 S CB 0.019 63.187 63.200 -0.053 0.000 0.818 63 S HN 0.248 nan 8.310 nan 0.000 0.472 64 I N 1.606 122.158 120.570 -0.031 0.000 2.353 64 I HA -0.152 4.018 4.170 0.000 0.000 0.248 64 I C 1.852 177.929 176.117 -0.067 0.000 1.119 64 I CA 0.987 62.136 61.300 -0.253 0.000 1.417 64 I CB -0.340 37.358 38.000 -0.504 0.000 1.078 64 I HN 0.163 nan 8.210 nan 0.000 0.421 65 D N -0.243 120.150 120.400 -0.012 0.000 2.178 65 D HA -0.233 4.407 4.640 0.000 0.000 0.201 65 D C 1.937 178.284 176.300 0.078 0.000 0.980 65 D CA 1.466 55.484 54.000 0.030 0.000 0.842 65 D CB -0.260 40.558 40.800 0.031 0.000 0.948 65 D HN 0.446 nan 8.370 nan 0.000 0.472 66 H N 0.680 119.761 119.070 0.018 0.000 2.307 66 H HA 0.085 4.641 4.556 -0.000 0.000 0.303 66 H C 2.191 177.557 175.328 0.064 0.000 1.073 66 H CA 1.007 57.076 56.048 0.034 0.000 1.338 66 H CB -0.432 29.346 29.762 0.026 0.000 1.389 66 H HN -0.014 nan 8.280 nan 0.000 0.503 67 L N 0.143 121.387 121.223 0.035 0.000 2.191 67 L HA -0.158 4.182 4.340 0.000 0.000 0.212 67 L C 1.763 178.678 176.870 0.075 0.000 1.103 67 L CA 1.218 56.095 54.840 0.060 0.000 0.769 67 L CB -0.244 41.993 42.059 0.297 0.000 0.908 67 L HN 0.354 nan 8.230 nan 0.000 0.438 68 D N 0.018 120.474 120.400 0.094 0.000 2.123 68 D HA -0.127 4.513 4.640 0.000 0.000 0.200 68 D C 2.186 178.494 176.300 0.014 0.000 0.976 68 D CA 1.014 55.069 54.000 0.091 0.000 0.831 68 D CB 0.082 40.940 40.800 0.096 0.000 0.974 68 D HN 0.215 nan 8.370 nan 0.000 0.469 69 K N 0.367 120.749 120.400 -0.030 0.000 2.148 69 K HA -0.104 4.216 4.320 0.000 0.000 0.204 69 K C 1.417 177.973 176.600 -0.073 0.000 1.050 69 K CA 0.642 56.902 56.287 -0.045 0.000 0.942 69 K CB -0.070 32.406 32.500 -0.040 0.000 0.724 69 K HN 0.305 nan 8.250 nan 0.000 0.446 70 Q N 1.374 121.093 119.800 -0.136 0.000 2.414 70 Q HA 0.045 4.385 4.340 0.000 0.000 0.286 70 Q C -0.533 175.436 176.000 -0.051 0.000 0.941 70 Q CA -0.083 55.654 55.803 -0.110 0.000 0.951 70 Q CB -0.016 28.614 28.738 -0.180 0.000 1.188 70 Q HN 0.051 nan 8.270 nan 0.000 0.418 71 T N 0.000 114.536 114.554 -0.029 0.000 3.816 71 T HA 0.000 4.350 4.350 0.000 0.000 0.228 71 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 71 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 71 T HN 0.000 nan 8.240 nan 0.000 0.658