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 1ml0_1_D DATA FIRST_RESID 8 DATA SEQUENCE AVTccYNFTN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.597 177.584 0.022 0.000 1.274 8 A CA 0.000 52.047 52.037 0.017 0.000 0.836 8 A CB 0.000 19.007 19.000 0.012 0.000 0.831 9 V N 3.147 123.076 119.914 0.026 0.000 2.465 9 V HA 0.574 4.694 4.120 0.000 0.000 0.279 9 V C 0.354 176.479 176.094 0.052 0.000 1.045 9 V CA 0.453 62.773 62.300 0.033 0.000 0.938 9 V CB 0.859 32.699 31.823 0.029 0.000 0.986 9 V HN 0.698 nan 8.190 nan 0.000 0.467 10 T N 1.405 115.995 114.554 0.060 0.000 2.887 10 T HA 0.738 5.089 4.350 0.000 0.000 0.288 10 T C -0.495 174.271 174.700 0.109 0.000 1.021 10 T CA -0.615 61.541 62.100 0.094 0.000 1.000 10 T CB 1.525 70.440 68.868 0.079 0.000 1.034 10 T HN 0.656 nan 8.240 nan 0.000 0.467 11 c N 0.672 119.390 118.600 0.197 0.000 2.973 11 c HA 0.787 5.357 4.570 0.000 0.000 0.329 11 c C 0.056 174.264 174.090 0.197 0.000 1.327 11 c CA -0.757 55.642 56.329 0.116 0.000 1.632 11 c CB 1.511 43.973 42.510 -0.080 0.000 2.098 11 c HN 1.092 nan 8.230 nan 0.000 0.469 12 c N 0.918 119.519 118.600 0.001 0.000 2.303 12 c HA 0.512 5.082 4.570 0.000 0.000 0.326 12 c C 0.080 174.062 174.090 -0.180 0.000 1.285 12 c CA -0.182 56.185 56.329 0.063 0.000 1.675 12 c CB -0.761 41.811 42.510 0.104 0.000 2.289 12 c HN 0.957 nan 8.230 nan 0.000 0.512 13 Y N 0.891 121.105 120.300 -0.142 0.000 2.453 13 Y HA 0.319 4.869 4.550 0.000 0.000 0.247 13 Y C 0.855 176.585 175.900 -0.284 0.000 1.124 13 Y CA -0.134 57.856 58.100 -0.184 0.000 1.243 13 Y CB 0.106 38.506 38.460 -0.099 0.000 1.213 13 Y HN 0.590 nan 8.280 nan 0.000 0.523 14 N N -0.283 118.315 118.700 -0.171 0.000 2.367 14 N HA 0.280 5.021 4.740 0.000 0.000 0.278 14 N C -1.819 173.566 175.510 -0.209 0.000 1.117 14 N CA -0.376 52.535 53.050 -0.232 0.000 0.867 14 N CB 2.010 40.475 38.487 -0.037 0.000 1.649 14 N HN -0.200 nan 8.380 nan 0.000 0.479 15 F N 0.209 120.220 119.950 0.101 0.000 2.458 15 F HA 0.365 4.892 4.527 0.000 0.000 0.330 15 F C 1.443 177.328 175.800 0.142 0.000 1.082 15 F CA -0.675 57.398 58.000 0.122 0.000 0.995 15 F CB 1.294 40.358 39.000 0.107 0.000 1.170 15 F HN 0.161 nan 8.300 nan 0.000 0.478 16 T N 1.633 116.428 114.554 0.402 0.000 2.851 16 T HA 0.128 4.479 4.350 0.000 0.000 0.298 16 T C 0.830 175.729 174.700 0.332 0.000 0.977 16 T CA -0.367 61.908 62.100 0.293 0.000 1.126 16 T CB 0.124 69.151 68.868 0.266 0.000 0.916 16 T HN 0.540 nan 8.240 nan 0.000 0.529 17 N N 3.898 122.732 118.700 0.224 0.000 2.280 17 N HA 0.090 4.830 4.740 0.000 0.000 0.192 17 N C 0.038 175.617 175.510 0.114 0.000 1.109 17 N CA 0.132 53.312 53.050 0.217 0.000 0.855 17 N CB 0.401 38.975 38.487 0.146 0.000 0.974 17 N HN 0.533 nan 8.380 nan 0.000 0.482 18 R N 1.198 121.714 120.500 0.027 0.000 2.294 18 R HA 0.241 4.581 4.340 0.000 0.000 0.319 18 R C 0.322 176.309 176.300 -0.522 0.000 0.984 18 R CA -0.522 55.467 56.100 -0.186 0.000 0.861 18 R CB 1.941 32.168 30.300 -0.122 0.000 1.104 18 R HN -0.030 nan 8.270 nan 0.000 0.451 19 K N 3.183 123.006 120.400 -0.961 0.000 2.276 19 K HA 0.194 4.514 4.320 0.000 0.000 0.259 19 K C -0.471 175.552 176.600 -0.961 0.000 1.001 19 K CA -0.001 55.230 56.287 -1.761 0.000 0.927 19 K CB 0.593 32.258 32.500 -1.392 0.000 0.969 19 K HN 0.482 nan 8.250 nan 0.000 0.490 20 I N 1.563 121.582 120.570 -0.917 0.000 2.474 20 I HA 0.071 4.241 4.170 0.000 0.000 0.294 20 I C 0.042 175.967 176.117 -0.320 0.000 1.005 20 I CA -0.873 60.165 61.300 -0.437 0.000 1.113 20 I CB 1.927 39.741 38.000 -0.309 0.000 1.289 20 I HN 0.550 nan 8.210 nan 0.000 0.436 21 S N 3.781 119.348 115.700 -0.220 0.000 2.515 21 S HA 0.042 4.512 4.470 0.000 0.000 0.285 21 S C 1.345 175.859 174.600 -0.143 0.000 1.265 21 S CA -0.667 57.434 58.200 -0.165 0.000 1.079 21 S CB 0.652 63.779 63.200 -0.121 0.000 0.877 21 S HN 0.513 nan 8.310 nan 0.000 0.493 22 V N 3.855 123.677 119.914 -0.155 0.000 2.982 22 V HA -0.103 4.017 4.120 0.000 0.000 0.265 22 V C 1.752 177.790 176.094 -0.093 0.000 1.122 22 V CA 1.222 63.431 62.300 -0.151 0.000 1.143 22 V CB -0.779 30.864 31.823 -0.300 0.000 0.726 22 V HN 0.794 nan 8.190 nan 0.000 0.507 23 Q N 0.648 120.398 119.800 -0.083 0.000 2.444 23 Q HA 0.150 4.490 4.340 0.000 0.000 0.206 23 Q C 1.745 177.738 176.000 -0.011 0.000 0.948 23 Q CA 0.732 56.515 55.803 -0.035 0.000 0.946 23 Q CB 0.063 28.777 28.738 -0.039 0.000 1.027 23 Q HN 0.727 nan 8.270 nan 0.000 0.513 24 R N -0.486 120.002 120.500 -0.020 0.000 2.549 24 R HA 0.326 4.666 4.340 0.000 0.000 0.344 24 R C -0.286 176.029 176.300 0.026 0.000 0.979 24 R CA -0.104 55.995 56.100 -0.001 0.000 1.140 24 R CB 0.907 31.195 30.300 -0.020 0.000 1.377 24 R HN 0.031 nan 8.270 nan 0.000 0.541 25 L N 1.008 122.254 121.223 0.039 0.000 2.264 25 L HA 0.392 4.732 4.340 0.000 0.000 0.287 25 L C 1.055 178.022 176.870 0.162 0.000 1.039 25 L CA -0.444 54.458 54.840 0.104 0.000 0.829 25 L CB 1.461 43.562 42.059 0.070 0.000 1.211 25 L HN 0.112 nan 8.230 nan 0.000 0.427 26 A N 3.174 126.089 122.820 0.159 0.000 1.822 26 A HA 0.010 4.331 4.320 0.000 0.000 0.214 26 A C 1.220 178.920 177.584 0.192 0.000 1.245 26 A CA 1.384 53.508 52.037 0.146 0.000 0.608 26 A CB -0.228 18.839 19.000 0.111 0.000 0.896 26 A HN 0.662 nan 8.150 nan 0.000 0.457 27 S N -2.731 113.088 115.700 0.198 0.000 2.753 27 S HA 0.703 5.173 4.470 0.000 0.000 0.302 27 S C -0.630 174.162 174.600 0.320 0.000 1.104 27 S CA 0.062 58.383 58.200 0.201 0.000 0.968 27 S CB 1.180 64.422 63.200 0.071 0.000 1.278 27 S HN 1.649 nan 8.310 nan 0.000 0.549 28 Y N -1.188 119.137 120.300 0.041 0.000 2.457 28 Y HA 0.661 5.211 4.550 0.000 0.000 0.322 28 Y C -1.127 174.700 175.900 -0.122 0.000 1.218 28 Y CA -1.084 56.961 58.100 -0.091 0.000 1.116 28 Y CB 0.655 38.971 38.460 -0.241 0.000 1.335 28 Y HN 1.116 nan 8.280 nan 0.000 0.452 29 R N 3.051 123.404 120.500 -0.245 0.000 2.888 29 R HA 0.790 5.130 4.340 0.000 0.000 0.264 29 R C -1.450 174.778 176.300 -0.121 0.000 1.045 29 R CA -1.278 54.657 56.100 -0.275 0.000 0.962 29 R CB 2.314 32.513 30.300 -0.168 0.000 1.210 29 R HN 0.898 nan 8.270 nan 0.000 0.479 30 R N 0.666 121.105 120.500 -0.102 0.000 2.604 30 R HA 0.427 4.768 4.340 0.000 0.000 0.287 30 R C -0.030 176.244 176.300 -0.043 0.000 0.970 30 R CA -1.007 55.060 56.100 -0.056 0.000 0.946 30 R CB 1.243 31.518 30.300 -0.041 0.000 1.127 30 R HN 0.415 nan 8.270 nan 0.000 0.473 31 I N 2.385 122.940 120.570 -0.025 0.000 2.588 31 I HA -0.023 4.148 4.170 0.000 0.000 0.283 31 I C 1.378 177.483 176.117 -0.021 0.000 1.119 31 I CA 0.977 62.269 61.300 -0.013 0.000 1.419 31 I CB 1.243 39.245 38.000 0.003 0.000 1.394 31 I HN 0.881 nan 8.210 nan 0.000 0.562 32 T N 0.510 115.052 114.554 -0.021 0.000 2.992 32 T HA 0.056 4.406 4.350 0.000 0.000 0.255 32 T C 0.828 175.517 174.700 -0.018 0.000 0.938 32 T CA -0.173 61.914 62.100 -0.022 0.000 0.895 32 T CB 0.063 68.915 68.868 -0.026 0.000 1.221 32 T HN 0.456 nan 8.240 nan 0.000 0.512 33 S N 2.221 117.912 115.700 -0.016 0.000 2.563 33 S HA 0.220 4.691 4.470 0.000 0.000 0.284 33 S C 1.612 176.202 174.600 -0.016 0.000 1.331 33 S CA 0.226 58.418 58.200 -0.013 0.000 1.047 33 S CB 0.689 63.884 63.200 -0.007 0.000 0.859 33 S HN 0.595 nan 8.310 nan 0.000 0.514 34 S N 3.655 119.347 115.700 -0.013 0.000 2.496 34 S HA 0.108 4.579 4.470 0.000 0.000 0.224 34 S C 1.306 175.896 174.600 -0.015 0.000 0.996 34 S CA 0.180 58.371 58.200 -0.014 0.000 0.927 34 S CB -0.202 62.992 63.200 -0.010 0.000 0.774 34 S HN 0.782 nan 8.310 nan 0.000 0.524 35 K N 0.142 120.536 120.400 -0.011 0.000 2.486 35 K HA 0.179 4.499 4.320 0.000 0.000 0.194 35 K C -0.199 176.389 176.600 -0.019 0.000 1.033 35 K CA -0.026 56.258 56.287 -0.006 0.000 1.004 35 K CB -0.182 32.322 32.500 0.007 0.000 0.798 35 K HN 0.389 nan 8.250 nan 0.000 0.495 36 c N 1.504 120.080 118.600 -0.040 0.000 2.365 36 c HA 0.218 4.788 4.570 0.000 0.000 0.351 36 c C -0.589 173.436 174.090 -0.109 0.000 1.240 36 c CA -1.399 54.877 56.329 -0.089 0.000 2.062 36 c CB 1.256 43.719 42.510 -0.077 0.000 2.387 36 c HN 0.359 nan 8.230 nan 0.000 0.537 37 P HA 0.052 nan 4.420 nan 0.000 0.228 37 P C -0.154 177.067 177.300 -0.131 0.000 1.166 37 P CA 0.846 63.852 63.100 -0.156 0.000 0.812 37 P CB 0.614 32.194 31.700 -0.200 0.000 0.857 38 K N 0.739 121.045 120.400 -0.157 0.000 2.259 38 K HA 0.283 4.603 4.320 0.000 0.000 0.252 38 K C -0.116 176.509 176.600 0.042 0.000 0.936 38 K CA -0.681 55.576 56.287 -0.049 0.000 0.810 38 K CB 2.217 34.657 32.500 -0.100 0.000 1.143 38 K HN -0.087 nan 8.250 nan 0.000 0.427 39 E N 2.095 122.353 120.200 0.097 0.000 2.257 39 E HA 0.310 4.660 4.350 0.000 0.000 0.278 39 E C -1.379 175.304 176.600 0.137 0.000 1.049 39 E CA -0.277 56.164 56.400 0.069 0.000 0.876 39 E CB 0.743 30.459 29.700 0.026 0.000 1.035 39 E HN 0.628 nan 8.360 nan 0.000 0.419 40 A N 3.785 126.658 122.820 0.088 0.000 2.572 40 A HA 0.474 4.794 4.320 0.000 0.000 0.295 40 A C -1.339 176.232 177.584 -0.022 0.000 1.072 40 A CA -0.713 51.384 52.037 0.100 0.000 0.691 40 A CB 1.915 21.148 19.000 0.388 0.000 1.291 40 A HN 0.399 nan 8.150 nan 0.000 0.404 41 V N 2.479 122.324 119.914 -0.116 0.000 2.370 41 V HA 0.367 4.487 4.120 0.000 0.000 0.279 41 V C -0.325 175.664 176.094 -0.175 0.000 1.029 41 V CA -0.103 62.076 62.300 -0.202 0.000 0.870 41 V CB 1.057 32.643 31.823 -0.396 0.000 0.984 41 V HN 0.648 nan 8.190 nan 0.000 0.451 42 I N 5.610 126.106 120.570 -0.123 0.000 2.307 42 I HA 0.377 4.548 4.170 0.000 0.000 0.289 42 I C -0.611 175.485 176.117 -0.035 0.000 1.021 42 I CA -0.178 61.113 61.300 -0.015 0.000 1.224 42 I CB 0.887 38.912 38.000 0.041 0.000 1.376 42 I HN 0.398 nan 8.210 nan 0.000 0.470 43 F N 5.815 125.861 119.950 0.160 0.000 2.410 43 F HA 0.336 4.863 4.527 0.000 0.000 0.348 43 F C 0.597 176.482 175.800 0.141 0.000 1.106 43 F CA -0.400 57.706 58.000 0.177 0.000 1.163 43 F CB 0.998 40.105 39.000 0.179 0.000 1.129 43 F HN 0.344 nan 8.300 nan 0.000 0.516 44 K N 2.735 123.337 120.400 0.336 0.000 2.235 44 K HA 0.404 4.724 4.320 0.000 0.000 0.266 44 K C -0.072 176.649 176.600 0.201 0.000 0.980 44 K CA -0.535 55.878 56.287 0.210 0.000 0.849 44 K CB 1.016 33.603 32.500 0.145 0.000 1.098 44 K HN 0.798 nan 8.250 nan 0.000 0.445 45 T N 0.889 115.531 114.554 0.148 0.000 2.771 45 T HA 0.177 4.528 4.350 0.000 0.000 0.290 45 T C 1.674 176.426 174.700 0.087 0.000 1.005 45 T CA -0.601 61.564 62.100 0.108 0.000 0.944 45 T CB 0.339 69.252 68.868 0.075 0.000 1.147 45 T HN 0.671 nan 8.240 nan 0.000 0.534 46 I N -1.396 119.213 120.570 0.065 0.000 3.111 46 I HA 0.141 4.311 4.170 0.000 0.000 0.272 46 I C 0.843 176.986 176.117 0.044 0.000 1.268 46 I CA 0.365 61.697 61.300 0.054 0.000 1.467 46 I CB -0.302 37.724 38.000 0.043 0.000 1.087 46 I HN 0.300 nan 8.210 nan 0.000 0.467 47 V N 1.886 121.826 119.914 0.043 0.000 3.249 47 V HA 0.442 4.562 4.120 0.000 0.000 0.338 47 V C 1.484 177.603 176.094 0.041 0.000 1.363 47 V CA 0.289 62.611 62.300 0.036 0.000 1.205 47 V CB -0.769 31.072 31.823 0.030 0.000 1.164 47 V HN 0.615 nan 8.190 nan 0.000 0.458 48 A N 0.072 122.922 122.820 0.050 0.000 2.860 48 A HA -0.251 4.069 4.320 0.000 0.000 0.267 48 A C 0.422 178.041 177.584 0.058 0.000 1.421 48 A CA 1.328 53.396 52.037 0.052 0.000 0.831 48 A CB -1.932 17.092 19.000 0.040 0.000 1.041 48 A HN 0.587 nan 8.150 nan 0.000 0.623 49 K N 0.111 120.552 120.400 0.068 0.000 2.182 49 K HA 0.510 4.830 4.320 0.000 0.000 0.262 49 K C -0.142 176.521 176.600 0.104 0.000 0.957 49 K CA -0.514 55.818 56.287 0.074 0.000 0.842 49 K CB 1.467 34.005 32.500 0.063 0.000 1.099 49 K HN 0.561 nan 8.250 nan 0.000 0.438 50 E N 2.209 122.473 120.200 0.107 0.000 2.242 50 E HA 0.435 4.785 4.350 0.000 0.000 0.275 50 E C -0.721 175.974 176.600 0.158 0.000 1.002 50 E CA -0.635 55.848 56.400 0.139 0.000 0.841 50 E CB 1.345 31.113 29.700 0.114 0.000 1.109 50 E HN 0.294 nan 8.360 nan 0.000 0.394 51 I N 1.255 121.957 120.570 0.219 0.000 2.656 51 I HA 0.185 4.355 4.170 0.000 0.000 0.292 51 I C -0.902 175.394 176.117 0.299 0.000 1.144 51 I CA -0.636 60.809 61.300 0.242 0.000 1.038 51 I CB 1.711 39.863 38.000 0.253 0.000 1.244 51 I HN 0.548 nan 8.210 nan 0.000 0.420 52 c N 4.728 123.500 118.600 0.286 0.000 2.585 52 c HA 0.817 5.387 4.570 0.000 0.000 0.406 52 c C 0.737 175.096 174.090 0.447 0.000 1.312 52 c CA -0.186 56.352 56.329 0.348 0.000 1.924 52 c CB -0.730 41.978 42.510 0.330 0.000 2.578 52 c HN 0.828 nan 8.230 nan 0.000 0.580 53 A N 2.492 125.515 122.820 0.339 0.000 2.485 53 A HA 0.731 5.051 4.320 0.000 0.000 0.292 53 A C -1.206 176.074 177.584 -0.507 0.000 1.147 53 A CA -0.330 51.784 52.037 0.129 0.000 0.750 53 A CB 1.055 20.194 19.000 0.232 0.000 1.331 53 A HN 0.738 nan 8.150 nan 0.000 0.419 54 D N 0.364 120.354 120.400 -0.683 0.000 2.349 54 D HA 0.449 5.089 4.640 0.000 0.000 0.232 54 D C -1.932 174.020 176.300 -0.580 0.000 1.071 54 D CA -1.675 51.733 54.000 -0.987 0.000 0.832 54 D CB 1.870 42.204 40.800 -0.775 0.000 1.086 54 D HN 0.031 nan 8.370 nan 0.000 0.504 55 P HA -0.138 nan 4.420 nan 0.000 0.216 55 P C 1.041 178.182 177.300 -0.266 0.000 1.153 55 P CA 1.393 64.299 63.100 -0.323 0.000 0.858 55 P CB 0.389 31.947 31.700 -0.237 0.000 0.789 56 K N -0.555 119.705 120.400 -0.233 0.000 2.113 56 K HA -0.150 4.170 4.320 0.000 0.000 0.208 56 K C 0.979 177.484 176.600 -0.160 0.000 1.047 56 K CA 0.949 57.142 56.287 -0.156 0.000 0.928 56 K CB -0.451 31.983 32.500 -0.109 0.000 0.716 56 K HN 0.382 nan 8.250 nan 0.000 0.446 57 Q N 1.139 120.804 119.800 -0.224 0.000 2.300 57 Q HA -0.042 4.298 4.340 0.000 0.000 0.280 57 Q C 0.962 176.808 176.000 -0.257 0.000 1.033 57 Q CA 0.170 55.843 55.803 -0.217 0.000 0.903 57 Q CB 1.113 29.673 28.738 -0.297 0.000 1.195 57 Q HN 0.120 nan 8.270 nan 0.000 0.386 58 K N 4.044 124.378 120.400 -0.109 0.000 2.057 58 K HA -0.162 4.159 4.320 0.000 0.000 0.207 58 K C 1.675 178.248 176.600 -0.045 0.000 1.049 58 K CA 1.592 57.843 56.287 -0.062 0.000 0.931 58 K CB -0.074 32.435 32.500 0.015 0.000 0.714 58 K HN 0.870 nan 8.250 nan 0.000 0.440 59 W N 0.762 122.045 121.300 -0.029 0.000 2.374 59 W HA -0.120 4.540 4.660 0.000 0.000 0.288 59 W C 1.219 177.719 176.519 -0.031 0.000 1.218 59 W CA 0.517 57.837 57.345 -0.043 0.000 1.245 59 W CB -0.706 28.718 29.460 -0.059 0.000 1.126 59 W HN -0.138 nan 8.180 nan 0.000 0.545 60 V N 2.566 121.872 119.914 -1.013 0.000 2.323 60 V HA -0.311 3.810 4.120 0.000 0.000 0.244 60 V C 2.944 178.857 176.094 -0.302 0.000 1.041 60 V CA 2.327 64.085 62.300 -0.903 0.000 1.025 60 V CB -1.072 30.181 31.823 -0.950 0.000 0.656 60 V HN 0.150 nan 8.190 nan 0.000 0.451 61 Q N -0.017 119.618 119.800 -0.275 0.000 2.030 61 Q HA -0.243 4.098 4.340 0.000 0.000 0.204 61 Q C 2.073 178.017 176.000 -0.093 0.000 0.986 61 Q CA 1.793 57.495 55.803 -0.169 0.000 0.843 61 Q CB -0.605 28.053 28.738 -0.134 0.000 0.904 61 Q HN 0.603 nan 8.270 nan 0.000 0.420 62 D N 0.807 121.181 120.400 -0.043 0.000 2.123 62 D HA -0.090 4.550 4.640 0.000 0.000 0.196 62 D C 1.959 178.283 176.300 0.039 0.000 0.992 62 D CA 1.009 55.017 54.000 0.013 0.000 0.833 62 D CB -0.141 40.685 40.800 0.043 0.000 0.954 62 D HN 0.079 nan 8.370 nan 0.000 0.455 63 S N 0.051 115.783 115.700 0.053 0.000 2.469 63 S HA -0.033 4.437 4.470 0.000 0.000 0.238 63 S C 1.993 176.635 174.600 0.069 0.000 0.998 63 S CA 0.266 58.517 58.200 0.085 0.000 0.957 63 S CB 0.034 63.289 63.200 0.091 0.000 0.764 63 S HN 0.300 nan 8.310 nan 0.000 0.514 64 I N 0.660 121.191 120.570 -0.064 0.000 2.852 64 I HA -0.040 4.130 4.170 0.000 0.000 0.264 64 I C 1.471 177.533 176.117 -0.091 0.000 1.179 64 I CA 0.696 61.820 61.300 -0.293 0.000 1.480 64 I CB -0.121 37.635 38.000 -0.407 0.000 1.111 64 I HN 0.132 nan 8.210 nan 0.000 0.441 65 D N -0.193 120.204 120.400 -0.004 0.000 2.234 65 D HA -0.160 4.480 4.640 0.000 0.000 0.205 65 D C 1.823 178.168 176.300 0.074 0.000 0.962 65 D CA 1.135 55.154 54.000 0.033 0.000 0.855 65 D CB 0.066 40.885 40.800 0.032 0.000 0.951 65 D HN 0.419 nan 8.370 nan 0.000 0.500 66 H N 0.747 119.827 119.070 0.015 0.000 2.317 66 H HA 0.134 4.690 4.556 0.000 0.000 0.304 66 H C 2.163 177.529 175.328 0.063 0.000 1.067 66 H CA 0.866 56.935 56.048 0.035 0.000 1.352 66 H CB -0.177 29.605 29.762 0.035 0.000 1.398 66 H HN -0.069 nan 8.280 nan 0.000 0.510 67 L N 0.208 121.541 121.223 0.184 0.000 2.349 67 L HA -0.146 4.194 4.340 0.000 0.000 0.220 67 L C 1.325 178.298 176.870 0.172 0.000 1.130 67 L CA 1.160 56.124 54.840 0.206 0.000 0.791 67 L CB -0.207 42.055 42.059 0.338 0.000 0.918 67 L HN 0.383 nan 8.230 nan 0.000 0.444 68 D N -0.127 120.348 120.400 0.125 0.000 2.269 68 D HA -0.047 4.593 4.640 0.000 0.000 0.220 68 D C 1.537 177.852 176.300 0.024 0.000 0.962 68 D CA 0.893 54.954 54.000 0.102 0.000 0.884 68 D CB 0.139 41.003 40.800 0.107 0.000 1.023 68 D HN 0.069 nan 8.370 nan 0.000 0.484 69 K N 0.792 121.182 120.400 -0.018 0.000 2.706 69 K HA 0.020 4.340 4.320 0.000 0.000 0.217 69 K C 0.972 177.516 176.600 -0.092 0.000 1.019 69 K CA 0.118 56.377 56.287 -0.046 0.000 1.181 69 K CB 0.029 32.504 32.500 -0.042 0.000 0.940 69 K HN 0.287 nan 8.250 nan 0.000 0.491 70 Q N -0.827 118.920 119.800 -0.089 0.000 2.140 70 Q HA 0.057 4.397 4.340 0.000 0.000 0.227 70 Q C 0.022 176.000 176.000 -0.036 0.000 0.798 70 Q CA -0.238 55.507 55.803 -0.097 0.000 0.987 70 Q CB 0.876 29.514 28.738 -0.166 0.000 1.161 70 Q HN 0.076 nan 8.270 nan 0.000 0.480 71 T N 0.000 114.545 114.554 -0.015 0.000 3.816 71 T HA 0.000 4.350 4.350 0.000 0.000 0.228 71 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 71 T CB 0.000 68.874 68.868 0.010 0.000 0.612 71 T HN 0.000 nan 8.240 nan 0.000 0.658