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 3lyy_1_B DATA FIRST_RESID 3 DATA SEQUENCE ATSTETIHYV NEDGDQVFED GGGKLDFTRT VTIDDVTNEV VEYGEWTPVT DATA SEQUENCE DDEFAAVTSP DKDGYTPDTS EVAAQKPDXT DGPDGTVKDV EVTVTYTANP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.605 177.584 0.036 0.000 1.274 3 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 3 A CB 0.000 19.165 19.000 0.275 0.000 0.831 4 T N 1.091 115.667 114.554 0.036 0.000 2.779 4 T HA 0.553 4.903 4.350 -0.000 0.000 0.280 4 T C -0.259 174.492 174.700 0.085 0.000 0.987 4 T CA 0.076 62.226 62.100 0.082 0.000 0.966 4 T CB 1.472 70.376 68.868 0.060 0.000 0.933 4 T HN 0.345 nan 8.240 nan 0.000 0.442 5 S N 2.557 118.361 115.700 0.173 0.000 2.462 5 S HA 0.563 5.033 4.470 -0.000 0.000 0.294 5 S C -0.222 174.584 174.600 0.344 0.000 1.144 5 S CA -0.506 57.832 58.200 0.230 0.000 1.088 5 S CB 0.515 63.909 63.200 0.323 0.000 1.009 5 S HN 0.639 nan 8.310 nan 0.000 0.484 6 T N 4.060 118.730 114.554 0.193 0.000 2.779 6 T HA 0.334 4.683 4.350 -0.000 0.000 0.280 6 T C -0.631 173.988 174.700 -0.135 0.000 0.987 6 T CA -0.536 61.615 62.100 0.085 0.000 0.966 6 T CB 1.174 70.050 68.868 0.014 0.000 0.933 6 T HN 0.728 nan 8.240 nan 0.000 0.442 7 E N 2.639 122.566 120.200 -0.454 0.000 2.134 7 E HA 0.370 4.720 4.350 -0.000 0.000 0.278 7 E C -0.971 175.372 176.600 -0.428 0.000 0.959 7 E CA -0.536 55.407 56.400 -0.761 0.000 0.783 7 E CB 0.674 29.448 29.700 -1.542 0.000 1.095 7 E HN 0.443 nan 8.360 nan 0.000 0.399 8 T N 5.881 120.214 114.554 -0.367 0.000 2.786 8 T HA 0.417 4.767 4.350 -0.000 0.000 0.283 8 T C -0.103 174.291 174.700 -0.510 0.000 0.992 8 T CA -0.468 61.401 62.100 -0.384 0.000 0.954 8 T CB 0.401 69.052 68.868 -0.362 0.000 0.934 8 T HN 0.412 nan 8.240 nan 0.000 0.440 9 I N 3.826 124.091 120.570 -0.508 0.000 2.354 9 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 9 I C -0.162 175.518 176.117 -0.728 0.000 1.007 9 I CA -0.842 60.105 61.300 -0.589 0.000 1.167 9 I CB 0.796 38.460 38.000 -0.560 0.000 1.320 9 I HN 0.651 nan 8.210 nan 0.000 0.458 10 H N 5.711 124.566 119.070 -0.358 0.000 2.620 10 H HA 0.287 4.843 4.556 -0.000 0.000 0.313 10 H C -1.243 173.934 175.328 -0.251 0.000 1.075 10 H CA -0.033 55.875 56.048 -0.232 0.000 1.397 10 H CB 0.458 30.161 29.762 -0.098 0.000 1.446 10 H HN 0.366 nan 8.280 nan 0.000 0.493 11 Y N 2.952 123.397 120.300 0.241 0.000 2.417 11 Y HA 0.334 4.883 4.550 -0.000 0.000 0.336 11 Y C 0.027 176.067 175.900 0.233 0.000 0.961 11 Y CA -0.854 57.437 58.100 0.319 0.000 1.215 11 Y CB 0.637 39.344 38.460 0.412 0.000 1.120 11 Y HN 0.453 nan 8.280 nan 0.000 0.499 12 V N 0.508 120.642 119.914 0.366 0.000 3.046 12 V HA 0.740 4.860 4.120 -0.000 0.000 0.316 12 V C -0.522 175.712 176.094 0.232 0.000 1.104 12 V CA -1.039 61.386 62.300 0.209 0.000 1.006 12 V CB 2.068 33.966 31.823 0.126 0.000 1.058 12 V HN 0.665 nan 8.190 nan 0.000 0.440 13 N N 0.201 118.978 118.700 0.127 0.000 2.538 13 N HA 0.321 5.061 4.740 -0.000 0.000 0.292 13 N C 0.464 176.061 175.510 0.145 0.000 1.262 13 N CA -0.260 52.887 53.050 0.162 0.000 0.976 13 N CB 0.215 38.756 38.487 0.090 0.000 1.161 13 N HN 0.746 nan 8.380 nan 0.000 0.598 14 E N -1.198 119.096 120.200 0.157 0.000 2.265 14 E HA -0.135 4.214 4.350 -0.000 0.000 0.196 14 E C 0.053 176.694 176.600 0.069 0.000 0.996 14 E CA 0.992 57.456 56.400 0.105 0.000 0.832 14 E CB -0.090 29.669 29.700 0.098 0.000 0.756 14 E HN 0.513 nan 8.360 nan 0.000 0.491 15 D N -0.953 119.486 120.400 0.064 0.000 2.349 15 D HA 0.023 4.663 4.640 -0.000 0.000 0.215 15 D C 1.190 177.504 176.300 0.024 0.000 1.016 15 D CA 0.811 54.834 54.000 0.037 0.000 0.870 15 D CB 0.901 41.720 40.800 0.031 0.000 0.917 15 D HN 0.321 nan 8.370 nan 0.000 0.524 16 G N 1.417 110.236 108.800 0.032 0.000 2.175 16 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 16 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 16 G C -0.182 174.722 174.900 0.007 0.000 0.982 16 G CA -0.252 44.858 45.100 0.015 0.000 0.641 16 G HN 0.181 nan 8.290 nan 0.000 0.527 17 D N 1.049 121.453 120.400 0.007 0.000 2.256 17 D HA 0.451 5.091 4.640 -0.000 0.000 0.250 17 D C 0.764 177.057 176.300 -0.012 0.000 1.093 17 D CA -0.004 53.989 54.000 -0.012 0.000 0.882 17 D CB 0.941 41.723 40.800 -0.029 0.000 1.185 17 D HN 0.413 nan 8.370 nan 0.000 0.437 18 Q N 0.367 120.164 119.800 -0.005 0.000 2.313 18 Q HA 0.171 4.511 4.340 -0.000 0.000 0.266 18 Q C 1.156 177.105 176.000 -0.085 0.000 0.989 18 Q CA -0.229 55.584 55.803 0.018 0.000 0.890 18 Q CB 1.298 30.071 28.738 0.058 0.000 1.200 18 Q HN 0.381 nan 8.270 nan 0.000 0.396 19 V N -0.975 118.844 119.914 -0.159 0.000 3.643 19 V HA 0.417 4.537 4.120 -0.000 0.000 0.280 19 V C -0.132 175.490 176.094 -0.787 0.000 1.351 19 V CA 0.155 62.147 62.300 -0.514 0.000 1.073 19 V CB -0.154 31.208 31.823 -0.768 0.000 0.863 19 V HN 0.498 nan 8.190 nan 0.000 0.436 20 F N -0.419 119.479 119.950 -0.086 0.000 2.645 20 F HA 0.666 5.193 4.527 -0.000 0.000 0.310 20 F C 0.066 175.908 175.800 0.070 0.000 1.102 20 F CA -1.144 56.816 58.000 -0.066 0.000 0.952 20 F CB 1.365 40.251 39.000 -0.189 0.000 1.326 20 F HN -0.213 nan 8.300 nan 0.000 0.456 21 E N 0.833 121.196 120.200 0.272 0.000 2.404 21 E HA 0.072 4.421 4.350 -0.000 0.000 0.261 21 E C -0.856 175.898 176.600 0.257 0.000 1.074 21 E CA -0.142 56.371 56.400 0.187 0.000 0.917 21 E CB 0.392 30.163 29.700 0.120 0.000 0.965 21 E HN 0.374 nan 8.360 nan 0.000 0.433 22 D N 0.696 121.186 120.400 0.151 0.000 2.488 22 D HA 0.142 4.782 4.640 -0.000 0.000 0.238 22 D C 0.475 176.822 176.300 0.079 0.000 1.138 22 D CA 0.508 54.545 54.000 0.062 0.000 0.873 22 D CB 0.579 41.346 40.800 -0.055 0.000 1.183 22 D HN 0.436 nan 8.370 nan 0.000 0.458 23 G N -0.389 108.427 108.800 0.026 0.000 2.557 23 G HA2 0.680 4.640 3.960 -0.000 0.000 0.302 23 G HA3 0.680 4.640 3.960 -0.000 0.000 0.302 23 G C 0.291 175.137 174.900 -0.090 0.000 1.311 23 G CA 0.047 45.199 45.100 0.087 0.000 1.030 23 G HN 0.727 nan 8.290 nan 0.000 0.509 24 G N -2.048 106.713 108.800 -0.064 0.000 2.341 24 G HA2 0.563 4.523 3.960 -0.000 0.000 0.196 24 G HA3 0.563 4.523 3.960 -0.000 0.000 0.196 24 G C 0.093 174.957 174.900 -0.060 0.000 1.231 24 G CA 0.373 45.387 45.100 -0.143 0.000 1.155 24 G HN 2.381 nan 8.290 nan 0.000 0.529 25 G N -1.394 107.365 108.800 -0.068 0.000 2.335 25 G HA2 0.652 4.612 3.960 -0.000 0.000 0.291 25 G HA3 0.652 4.612 3.960 -0.000 0.000 0.291 25 G C -1.634 173.382 174.900 0.193 0.000 1.261 25 G CA 0.154 45.300 45.100 0.077 0.000 0.871 25 G HN 0.864 nan 8.290 nan 0.000 0.491 26 K N -0.646 119.909 120.400 0.258 0.000 2.435 26 K HA 0.779 5.099 4.320 -0.000 0.000 0.251 26 K C -1.310 175.387 176.600 0.161 0.000 0.954 26 K CA -0.697 55.754 56.287 0.274 0.000 0.820 26 K CB 2.773 35.343 32.500 0.117 0.000 1.292 26 K HN 0.312 nan 8.250 nan 0.000 0.436 27 L N 1.877 123.128 121.223 0.047 0.000 2.436 27 L HA 0.392 4.732 4.340 -0.000 0.000 0.268 27 L C -1.217 175.526 176.870 -0.211 0.000 0.974 27 L CA -0.918 53.767 54.840 -0.258 0.000 0.826 27 L CB 2.184 43.876 42.059 -0.611 0.000 1.291 27 L HN 0.592 nan 8.230 nan 0.000 0.406 28 D N 2.492 122.690 120.400 -0.338 0.000 2.181 28 D HA 0.627 5.267 4.640 -0.000 0.000 0.248 28 D C -0.916 175.090 176.300 -0.489 0.000 1.020 28 D CA 0.057 53.922 54.000 -0.224 0.000 0.891 28 D CB 2.417 43.147 40.800 -0.117 0.000 1.187 28 D HN 0.056 nan 8.370 nan 0.000 0.443 29 F N -0.377 119.571 119.950 -0.003 0.000 2.629 29 F HA 0.466 4.993 4.527 -0.000 0.000 0.316 29 F C 0.417 176.363 175.800 0.243 0.000 1.081 29 F CA -0.561 57.492 58.000 0.089 0.000 0.954 29 F CB 2.295 41.304 39.000 0.016 0.000 1.337 29 F HN 0.159 nan 8.300 nan 0.000 0.474 30 T N -0.738 114.142 114.554 0.542 0.000 2.883 30 T HA 0.806 5.156 4.350 -0.000 0.000 0.301 30 T C -1.250 173.627 174.700 0.296 0.000 1.158 30 T CA -1.168 61.175 62.100 0.404 0.000 1.007 30 T CB 2.639 71.622 68.868 0.192 0.000 1.186 30 T HN 0.905 nan 8.240 nan 0.000 0.499 31 R N -0.416 120.091 120.500 0.012 0.000 2.668 31 R HA 0.715 5.055 4.340 -0.000 0.000 0.272 31 R C -0.895 175.322 176.300 -0.138 0.000 1.019 31 R CA -0.863 55.087 56.100 -0.250 0.000 0.894 31 R CB 1.430 31.193 30.300 -0.895 0.000 1.228 31 R HN 0.857 nan 8.270 nan 0.000 0.460 32 T N -0.912 113.575 114.554 -0.111 0.000 2.927 32 T HA 0.607 4.957 4.350 -0.000 0.000 0.281 32 T C -0.129 174.521 174.700 -0.082 0.000 0.998 32 T CA -0.697 61.360 62.100 -0.071 0.000 1.019 32 T CB 1.647 70.481 68.868 -0.055 0.000 1.061 32 T HN 0.328 nan 8.240 nan 0.000 0.518 33 V N 1.538 121.399 119.914 -0.088 0.000 2.525 33 V HA 0.464 4.583 4.120 -0.000 0.000 0.299 33 V C -0.072 175.918 176.094 -0.173 0.000 1.034 33 V CA -0.842 61.355 62.300 -0.170 0.000 0.863 33 V CB 1.922 33.665 31.823 -0.132 0.000 0.999 33 V HN 1.144 nan 8.190 nan 0.000 0.423 34 T N 6.470 120.893 114.554 -0.218 0.000 2.767 34 T HA 0.680 5.030 4.350 -0.000 0.000 0.284 34 T C -0.384 174.212 174.700 -0.175 0.000 0.973 34 T CA -0.244 61.763 62.100 -0.156 0.000 0.996 34 T CB 0.767 69.560 68.868 -0.125 0.000 0.927 34 T HN 0.338 nan 8.240 nan 0.000 0.456 35 I N 1.930 122.426 120.570 -0.123 0.000 2.785 35 I HA 0.378 4.548 4.170 -0.000 0.000 0.302 35 I C 0.134 176.207 176.117 -0.073 0.000 1.069 35 I CA -1.241 59.995 61.300 -0.107 0.000 1.045 35 I CB 1.839 39.786 38.000 -0.089 0.000 1.236 35 I HN 0.578 nan 8.210 nan 0.000 0.429 36 D N 2.827 123.190 120.400 -0.063 0.000 2.339 36 D HA -0.021 4.619 4.640 -0.000 0.000 0.256 36 D C 0.574 176.852 176.300 -0.037 0.000 1.214 36 D CA 0.172 54.145 54.000 -0.045 0.000 0.877 36 D CB 1.198 41.974 40.800 -0.039 0.000 1.111 36 D HN 0.503 nan 8.370 nan 0.000 0.478 37 D N 2.756 123.137 120.400 -0.032 0.000 2.263 37 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 37 D C 1.652 177.940 176.300 -0.020 0.000 0.971 37 D CA 0.753 54.737 54.000 -0.025 0.000 0.867 37 D CB 0.543 41.330 40.800 -0.022 0.000 0.929 37 D HN 0.250 nan 8.370 nan 0.000 0.492 38 V N -0.489 119.413 119.914 -0.020 0.000 2.492 38 V HA -0.049 4.071 4.120 -0.000 0.000 0.241 38 V C 2.522 178.608 176.094 -0.015 0.000 1.041 38 V CA 1.791 64.081 62.300 -0.016 0.000 1.057 38 V CB -0.182 31.632 31.823 -0.014 0.000 0.711 38 V HN 0.395 nan 8.190 nan 0.000 0.468 39 T N -3.934 110.609 114.554 -0.018 0.000 3.044 39 T HA 0.030 4.380 4.350 -0.000 0.000 0.255 39 T C 0.943 175.632 174.700 -0.018 0.000 1.073 39 T CA 0.654 62.744 62.100 -0.016 0.000 1.125 39 T CB -0.137 68.721 68.868 -0.017 0.000 0.908 39 T HN 0.437 nan 8.240 nan 0.000 0.480 40 N N 1.138 119.824 118.700 -0.024 0.000 2.818 40 N HA -0.109 4.631 4.740 -0.000 0.000 0.250 40 N C -0.964 174.526 175.510 -0.032 0.000 1.108 40 N CA 0.621 53.655 53.050 -0.027 0.000 0.745 40 N CB -1.006 37.471 38.487 -0.018 0.000 1.104 40 N HN 0.577 nan 8.380 nan 0.000 0.557 41 E N 0.736 120.914 120.200 -0.037 0.000 2.301 41 E HA 0.293 4.643 4.350 -0.000 0.000 0.275 41 E C 0.277 176.832 176.600 -0.075 0.000 1.030 41 E CA -0.498 55.877 56.400 -0.041 0.000 0.852 41 E CB 1.772 31.452 29.700 -0.032 0.000 1.060 41 E HN -0.034 nan 8.360 nan 0.000 0.401 42 V N 3.972 123.827 119.914 -0.098 0.000 2.479 42 V HA -0.044 4.076 4.120 -0.000 0.000 0.281 42 V C 1.399 177.384 176.094 -0.182 0.000 1.031 42 V CA 0.123 62.302 62.300 -0.201 0.000 1.038 42 V CB 0.972 32.606 31.823 -0.315 0.000 0.981 42 V HN 0.533 nan 8.190 nan 0.000 0.478 43 V N 3.693 123.495 119.914 -0.187 0.000 2.599 43 V HA 0.141 4.261 4.120 -0.000 0.000 0.245 43 V C 0.725 176.731 176.094 -0.146 0.000 1.046 43 V CA 1.142 63.363 62.300 -0.132 0.000 1.065 43 V CB -0.043 31.719 31.823 -0.101 0.000 0.703 43 V HN 0.985 nan 8.190 nan 0.000 0.464 44 E N -1.620 118.441 120.200 -0.232 0.000 2.388 44 E HA 0.339 4.689 4.350 -0.000 0.000 0.280 44 E C -2.138 174.276 176.600 -0.311 0.000 1.019 44 E CA -0.660 55.626 56.400 -0.190 0.000 0.806 44 E CB 1.732 31.372 29.700 -0.099 0.000 1.246 44 E HN 0.148 nan 8.360 nan 0.000 0.443 45 Y N 0.654 120.901 120.300 -0.087 0.000 2.331 45 Y HA 0.507 5.057 4.550 -0.000 0.000 0.338 45 Y C 0.831 176.634 175.900 -0.161 0.000 0.992 45 Y CA 0.036 58.053 58.100 -0.137 0.000 1.121 45 Y CB 2.145 40.516 38.460 -0.148 0.000 1.184 45 Y HN 0.605 nan 8.280 nan 0.000 0.469 46 G N 2.252 111.024 108.800 -0.046 0.000 2.606 46 G HA2 0.291 4.251 3.960 -0.000 0.000 0.252 46 G HA3 0.291 4.251 3.960 -0.000 0.000 0.252 46 G C -0.455 174.341 174.900 -0.174 0.000 1.206 46 G CA -0.740 44.304 45.100 -0.093 0.000 0.861 46 G HN 0.720 nan 8.290 nan 0.000 0.561 47 E N -0.439 119.692 120.200 -0.115 0.000 2.373 47 E HA 0.113 4.463 4.350 -0.000 0.000 0.263 47 E C -0.932 175.607 176.600 -0.102 0.000 1.073 47 E CA -0.833 55.503 56.400 -0.107 0.000 0.894 47 E CB 0.826 30.526 29.700 0.000 0.000 1.008 47 E HN 0.500 nan 8.360 nan 0.000 0.420 48 W N 1.741 123.051 121.300 0.018 0.000 2.210 48 W HA 0.130 4.790 4.660 -0.000 0.000 0.330 48 W C 0.288 176.875 176.519 0.114 0.000 1.334 48 W CA 0.008 57.378 57.345 0.041 0.000 1.227 48 W CB 0.971 30.380 29.460 -0.086 0.000 1.178 48 W HN 0.491 nan 8.180 nan 0.000 0.560 49 T N 1.714 116.545 114.554 0.462 0.000 2.861 49 T HA 0.493 4.842 4.350 -0.000 0.000 0.287 49 T C -2.607 172.327 174.700 0.390 0.000 1.003 49 T CA -2.637 59.665 62.100 0.337 0.000 0.977 49 T CB 2.129 71.102 68.868 0.174 0.000 0.996 49 T HN 0.117 nan 8.240 nan 0.000 0.448 50 P HA 0.229 nan 4.420 nan 0.000 0.279 50 P C 0.820 178.007 177.300 -0.188 0.000 1.239 50 P CA -0.510 62.460 63.100 -0.215 0.000 0.789 50 P CB 1.485 33.062 31.700 -0.206 0.000 0.933 51 V N 2.310 122.043 119.914 -0.302 0.000 2.548 51 V HA -0.125 3.995 4.120 -0.000 0.000 0.249 51 V C 2.131 178.127 176.094 -0.162 0.000 1.055 51 V CA 2.722 64.921 62.300 -0.168 0.000 1.065 51 V CB -1.067 30.660 31.823 -0.159 0.000 0.681 51 V HN 0.761 nan 8.190 nan 0.000 0.462 52 T N -3.692 110.720 114.554 -0.236 0.000 3.257 52 T HA 0.232 4.582 4.350 -0.000 0.000 0.176 52 T C -0.020 174.576 174.700 -0.172 0.000 0.892 52 T CA -0.210 61.786 62.100 -0.173 0.000 1.147 52 T CB 0.331 69.099 68.868 -0.167 0.000 1.840 52 T HN 0.239 nan 8.240 nan 0.000 0.375 53 D N 1.978 122.250 120.400 -0.214 0.000 2.340 53 D HA 0.407 5.047 4.640 -0.000 0.000 0.243 53 D C -0.312 175.873 176.300 -0.192 0.000 0.988 53 D CA -0.292 53.615 54.000 -0.155 0.000 0.959 53 D CB 1.763 42.495 40.800 -0.114 0.000 1.226 53 D HN 0.627 nan 8.370 nan 0.000 0.509 54 D N -1.521 118.858 120.400 -0.035 0.000 2.340 54 D HA -0.037 4.603 4.640 -0.000 0.000 0.220 54 D C 0.031 176.381 176.300 0.082 0.000 1.039 54 D CA 0.169 54.254 54.000 0.142 0.000 0.866 54 D CB 0.081 40.990 40.800 0.182 0.000 0.913 54 D HN 0.526 nan 8.370 nan 0.000 0.523 55 E N -0.707 119.464 120.200 -0.049 0.000 2.356 55 E HA 0.390 4.740 4.350 -0.000 0.000 0.275 55 E C -1.188 175.336 176.600 -0.126 0.000 0.904 55 E CA -1.088 55.279 56.400 -0.056 0.000 0.757 55 E CB 0.870 30.588 29.700 0.030 0.000 1.232 55 E HN -0.166 nan 8.360 nan 0.000 0.442 56 F N 1.491 121.463 119.950 0.036 0.000 2.484 56 F HA 0.362 4.889 4.527 -0.000 0.000 0.360 56 F C 1.024 176.829 175.800 0.007 0.000 1.101 56 F CA 0.035 58.043 58.000 0.014 0.000 1.251 56 F CB 0.976 39.981 39.000 0.008 0.000 1.132 56 F HN 0.650 nan 8.300 nan 0.000 0.570 57 A N 2.689 125.612 122.820 0.172 0.000 2.406 57 A HA 0.581 4.901 4.320 -0.000 0.000 0.243 57 A C 0.150 177.794 177.584 0.101 0.000 1.082 57 A CA -0.284 51.812 52.037 0.099 0.000 0.786 57 A CB -0.152 18.887 19.000 0.064 0.000 1.029 57 A HN 0.969 nan 8.150 nan 0.000 0.495 58 A N 0.762 123.621 122.820 0.065 0.000 2.498 58 A HA 0.477 4.797 4.320 -0.000 0.000 0.239 58 A C -0.016 177.595 177.584 0.044 0.000 1.068 58 A CA -0.043 52.024 52.037 0.050 0.000 0.766 58 A CB -0.200 18.820 19.000 0.034 0.000 1.003 58 A HN 1.161 nan 8.150 nan 0.000 0.497 59 V N 3.092 123.030 119.914 0.040 0.000 2.384 59 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 59 V C 0.514 176.634 176.094 0.044 0.000 1.020 59 V CA -0.491 61.835 62.300 0.044 0.000 0.850 59 V CB 1.337 33.192 31.823 0.053 0.000 0.987 59 V HN 0.940 nan 8.190 nan 0.000 0.436 60 T N 3.809 118.375 114.554 0.020 0.000 2.870 60 T HA 0.152 4.502 4.350 -0.000 0.000 0.300 60 T C 0.550 175.235 174.700 -0.026 0.000 0.989 60 T CA 0.108 62.205 62.100 -0.005 0.000 1.139 60 T CB 0.528 69.380 68.868 -0.027 0.000 0.920 60 T HN 0.709 nan 8.240 nan 0.000 0.537 61 S N 5.082 120.764 115.700 -0.031 0.000 2.545 61 S HA 0.301 4.771 4.470 -0.000 0.000 0.275 61 S C -2.050 172.409 174.600 -0.234 0.000 1.299 61 S CA -1.098 57.040 58.200 -0.103 0.000 1.048 61 S CB 0.481 63.670 63.200 -0.017 0.000 0.938 61 S HN 0.485 nan 8.310 nan 0.000 0.496 62 P HA 0.134 nan 4.420 nan 0.000 0.268 62 P C -0.752 176.373 177.300 -0.292 0.000 1.205 62 P CA -0.231 62.472 63.100 -0.661 0.000 0.771 62 P CB 0.381 31.088 31.700 -1.655 0.000 0.858 63 D N 2.276 122.608 120.400 -0.112 0.000 2.304 63 D HA 0.144 4.784 4.640 -0.000 0.000 0.250 63 D C 0.122 176.550 176.300 0.213 0.000 1.107 63 D CA 0.368 54.419 54.000 0.086 0.000 0.885 63 D CB 0.921 41.753 40.800 0.053 0.000 1.192 63 D HN 0.248 nan 8.370 nan 0.000 0.436 64 K N 2.081 122.670 120.400 0.315 0.000 2.463 64 K HA 0.130 4.450 4.320 -0.000 0.000 0.255 64 K C -1.030 175.710 176.600 0.234 0.000 0.942 64 K CA -0.756 55.682 56.287 0.253 0.000 0.814 64 K CB 1.441 34.006 32.500 0.108 0.000 1.122 64 K HN 0.157 nan 8.250 nan 0.000 0.425 65 D N 3.073 123.569 120.400 0.160 0.000 2.531 65 D HA 0.076 4.715 4.640 -0.000 0.000 0.239 65 D C 1.044 177.500 176.300 0.260 0.000 1.144 65 D CA 2.357 56.453 54.000 0.160 0.000 0.869 65 D CB 0.417 41.276 40.800 0.098 0.000 1.160 65 D HN 0.793 nan 8.370 nan 0.000 0.484 66 G N 2.339 111.254 108.800 0.192 0.000 2.162 66 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.260 66 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.260 66 G C -0.209 174.717 174.900 0.042 0.000 0.976 66 G CA 0.635 45.805 45.100 0.117 0.000 0.655 66 G HN 0.497 nan 8.290 nan 0.000 0.533 67 Y N -0.694 119.669 120.300 0.106 0.000 2.576 67 Y HA 0.698 5.248 4.550 -0.000 0.000 0.346 67 Y C 0.334 176.346 175.900 0.188 0.000 1.018 67 Y CA -0.656 57.543 58.100 0.165 0.000 1.050 67 Y CB 2.282 40.888 38.460 0.243 0.000 1.280 67 Y HN 0.067 nan 8.280 nan 0.000 0.474 68 T N 4.704 119.434 114.554 0.292 0.000 2.881 68 T HA 0.364 4.714 4.350 -0.000 0.000 0.291 68 T C -2.969 171.720 174.700 -0.019 0.000 0.990 68 T CA -1.471 60.705 62.100 0.126 0.000 0.976 68 T CB 1.710 70.608 68.868 0.050 0.000 0.970 68 T HN 0.227 nan 8.240 nan 0.000 0.438 69 P HA 0.180 nan 4.420 nan 0.000 0.275 69 P C 0.568 177.733 177.300 -0.226 0.000 1.228 69 P CA -0.329 62.416 63.100 -0.593 0.000 0.786 69 P CB 1.039 32.197 31.700 -0.905 0.000 0.927 70 D N 0.490 120.799 120.400 -0.152 0.000 2.221 70 D HA -0.103 4.536 4.640 -0.000 0.000 0.204 70 D C 0.139 176.403 176.300 -0.060 0.000 0.982 70 D CA 1.206 55.166 54.000 -0.068 0.000 0.857 70 D CB -0.034 40.747 40.800 -0.032 0.000 0.934 70 D HN 0.360 nan 8.370 nan 0.000 0.475 71 T N -0.747 113.760 114.554 -0.079 0.000 2.952 71 T HA 0.275 4.625 4.350 -0.000 0.000 0.305 71 T C 0.578 175.244 174.700 -0.057 0.000 1.064 71 T CA -0.215 61.856 62.100 -0.048 0.000 1.008 71 T CB 1.836 70.691 68.868 -0.022 0.000 1.078 71 T HN 0.022 nan 8.240 nan 0.000 0.459 72 S N 2.864 118.540 115.700 -0.039 0.000 2.562 72 S HA 0.216 4.686 4.470 -0.000 0.000 0.221 72 S C 0.478 175.070 174.600 -0.012 0.000 0.975 72 S CA 0.040 58.220 58.200 -0.034 0.000 0.918 72 S CB -0.097 63.089 63.200 -0.023 0.000 0.772 72 S HN 0.766 nan 8.310 nan 0.000 0.531 73 E N 0.489 120.690 120.200 0.000 0.000 2.349 73 E HA 0.340 4.689 4.350 -0.000 0.000 0.290 73 E C -1.740 174.872 176.600 0.019 0.000 0.901 73 E CA -0.518 55.891 56.400 0.014 0.000 0.800 73 E CB 2.107 31.812 29.700 0.008 0.000 1.303 73 E HN 0.070 nan 8.360 nan 0.000 0.397 74 V N 3.291 123.223 119.914 0.030 0.000 2.470 74 V HA 0.288 4.407 4.120 -0.000 0.000 0.276 74 V C 0.828 176.933 176.094 0.017 0.000 1.040 74 V CA 0.236 62.545 62.300 0.015 0.000 1.008 74 V CB 0.720 32.542 31.823 -0.001 0.000 0.990 74 V HN 0.775 nan 8.190 nan 0.000 0.477 75 A N 5.042 127.872 122.820 0.015 0.000 2.448 75 A HA 0.610 4.930 4.320 -0.000 0.000 0.239 75 A C 0.882 178.491 177.584 0.041 0.000 1.080 75 A CA 0.225 52.277 52.037 0.025 0.000 0.779 75 A CB 0.127 19.139 19.000 0.020 0.000 1.026 75 A HN 1.432 nan 8.150 nan 0.000 0.499 76 A N 1.311 124.162 122.820 0.052 0.000 2.540 76 A HA 0.443 4.763 4.320 -0.000 0.000 0.239 76 A C 0.236 177.875 177.584 0.092 0.000 1.061 76 A CA 0.303 52.388 52.037 0.080 0.000 0.758 76 A CB -0.058 18.980 19.000 0.063 0.000 0.991 76 A HN 0.739 nan 8.150 nan 0.000 0.502 77 Q N 1.501 121.394 119.800 0.156 0.000 2.356 77 Q HA 0.359 4.698 4.340 -0.000 0.000 0.270 77 Q C -1.115 175.022 176.000 0.229 0.000 1.058 77 Q CA -0.547 55.355 55.803 0.165 0.000 0.802 77 Q CB 2.419 31.245 28.738 0.146 0.000 1.303 77 Q HN 0.721 nan 8.270 nan 0.000 0.444 78 K N 3.131 123.615 120.400 0.140 0.000 2.211 78 K HA 0.415 4.735 4.320 -0.000 0.000 0.275 78 K C -2.184 174.480 176.600 0.106 0.000 1.024 78 K CA -1.585 54.766 56.287 0.106 0.000 0.887 78 K CB 1.181 33.711 32.500 0.051 0.000 1.084 78 K HN 0.347 nan 8.250 nan 0.000 0.463 79 P HA 0.072 nan 4.420 nan 0.000 0.275 79 P C -0.717 176.533 177.300 -0.083 0.000 1.228 79 P CA -0.258 62.883 63.100 0.069 0.000 0.786 79 P CB 0.854 32.627 31.700 0.121 0.000 0.927 83 D N -0.366 120.094 120.400 0.100 0.000 2.589 83 D HA 0.799 5.439 4.640 -0.000 0.000 0.268 83 D C 1.048 177.281 176.300 -0.111 0.000 1.182 83 D CA 0.684 54.690 54.000 0.010 0.000 1.087 83 D CB 0.715 41.507 40.800 -0.013 0.000 1.186 83 D HN 1.355 nan 8.370 nan 0.000 0.620 84 G N -0.126 108.531 108.800 -0.239 0.000 2.782 84 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.228 84 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.228 84 G C -2.112 172.343 174.900 -0.741 0.000 1.372 84 G CA -0.411 44.493 45.100 -0.326 0.000 0.862 84 G HN 0.313 nan 8.290 nan 0.000 0.547 85 P HA -0.029 nan 4.420 nan 0.000 0.216 85 P C 0.998 178.142 177.300 -0.261 0.000 1.157 85 P CA 1.946 64.811 63.100 -0.390 0.000 0.880 85 P CB 0.034 31.714 31.700 -0.034 0.000 0.791 86 D N -1.401 118.908 120.400 -0.152 0.000 2.342 86 D HA 0.116 4.756 4.640 -0.000 0.000 0.221 86 D C 1.096 177.380 176.300 -0.028 0.000 1.101 86 D CA 0.138 54.100 54.000 -0.062 0.000 0.837 86 D CB -0.211 40.572 40.800 -0.028 0.000 0.938 86 D HN 0.079 nan 8.370 nan 0.000 0.508 87 G N 1.242 110.005 108.800 -0.062 0.000 2.391 87 G HA2 0.277 4.236 3.960 -0.000 0.000 0.234 87 G HA3 0.277 4.236 3.960 -0.000 0.000 0.234 87 G C 0.409 175.477 174.900 0.281 0.000 1.284 87 G CA 0.366 45.526 45.100 0.100 0.000 0.873 87 G HN 0.178 nan 8.290 nan 0.000 0.549 88 T N -2.408 112.260 114.554 0.190 0.000 2.802 88 T HA 0.489 4.839 4.350 -0.000 0.000 0.311 88 T C -0.937 173.489 174.700 -0.456 0.000 1.405 88 T CA -0.827 61.243 62.100 -0.051 0.000 1.016 88 T CB 1.570 70.405 68.868 -0.054 0.000 1.352 88 T HN 0.577 nan 8.240 nan 0.000 0.498 89 V N 2.925 122.394 119.914 -0.742 0.000 2.383 89 V HA 0.445 4.565 4.120 -0.000 0.000 0.275 89 V C 0.263 176.145 176.094 -0.352 0.000 1.036 89 V CA -0.837 61.011 62.300 -0.753 0.000 0.889 89 V CB 1.078 32.335 31.823 -0.944 0.000 0.985 89 V HN 0.760 nan 8.190 nan 0.000 0.459 90 K N 2.680 122.929 120.400 -0.253 0.000 2.126 90 K HA 0.353 4.673 4.320 -0.000 0.000 0.257 90 K C -0.278 176.291 176.600 -0.051 0.000 1.007 90 K CA -0.553 55.660 56.287 -0.123 0.000 0.928 90 K CB 0.900 33.343 32.500 -0.094 0.000 1.013 90 K HN 0.564 nan 8.250 nan 0.000 0.473 91 D N 0.200 120.586 120.400 -0.024 0.000 2.411 91 D HA 0.253 4.893 4.640 -0.000 0.000 0.251 91 D C -0.356 175.934 176.300 -0.016 0.000 1.201 91 D CA -0.358 53.644 54.000 0.003 0.000 0.996 91 D CB 1.047 41.835 40.800 -0.020 0.000 1.101 91 D HN -0.043 nan 8.370 nan 0.000 0.504 92 V N 1.241 121.110 119.914 -0.076 0.000 2.487 92 V HA 0.240 4.360 4.120 -0.000 0.000 0.298 92 V C -0.169 175.824 176.094 -0.170 0.000 1.028 92 V CA -0.678 61.548 62.300 -0.122 0.000 0.860 92 V CB 1.940 33.643 31.823 -0.200 0.000 0.991 92 V HN 0.332 nan 8.190 nan 0.000 0.427 93 E N 3.403 123.539 120.200 -0.108 0.000 2.187 93 E HA 0.717 5.067 4.350 -0.000 0.000 0.268 93 E C -1.360 175.194 176.600 -0.077 0.000 0.896 93 E CA -0.408 55.939 56.400 -0.089 0.000 0.766 93 E CB 2.742 32.444 29.700 0.004 0.000 1.142 93 E HN 0.401 nan 8.360 nan 0.000 0.408 94 V N 1.735 121.581 119.914 -0.113 0.000 2.971 94 V HA 0.482 4.602 4.120 -0.000 0.000 0.309 94 V C -0.444 175.628 176.094 -0.036 0.000 1.130 94 V CA -0.712 61.538 62.300 -0.084 0.000 0.964 94 V CB 2.536 34.274 31.823 -0.142 0.000 1.029 94 V HN 0.636 nan 8.190 nan 0.000 0.427 95 T N 2.795 117.353 114.554 0.007 0.000 2.881 95 T HA 0.575 4.925 4.350 -0.000 0.000 0.291 95 T C -0.714 173.997 174.700 0.018 0.000 0.990 95 T CA -0.370 61.755 62.100 0.042 0.000 0.976 95 T CB 1.599 70.511 68.868 0.074 0.000 0.970 95 T HN 0.367 nan 8.240 nan 0.000 0.438 96 V N 3.746 123.677 119.914 0.028 0.000 2.435 96 V HA 0.523 4.643 4.120 -0.000 0.000 0.290 96 V C 0.272 176.471 176.094 0.176 0.000 1.030 96 V CA -0.584 61.768 62.300 0.087 0.000 0.881 96 V CB 1.873 33.796 31.823 0.168 0.000 0.983 96 V HN 0.948 nan 8.190 nan 0.000 0.445 97 T N 4.748 119.361 114.554 0.098 0.000 2.771 97 T HA 0.536 4.886 4.350 -0.000 0.000 0.281 97 T C -0.886 173.884 174.700 0.117 0.000 0.982 97 T CA -0.173 62.021 62.100 0.157 0.000 0.978 97 T CB 0.571 69.502 68.868 0.106 0.000 0.930 97 T HN 0.396 nan 8.240 nan 0.000 0.447 98 Y N 1.886 122.298 120.300 0.187 0.000 2.341 98 Y HA 0.385 4.935 4.550 0.000 0.000 0.340 98 Y C 1.107 177.182 175.900 0.292 0.000 0.997 98 Y CA -0.513 57.732 58.100 0.242 0.000 1.149 98 Y CB 1.064 39.663 38.460 0.231 0.000 1.171 98 Y HN 0.507 nan 8.280 nan 0.000 0.494 99 T N 3.454 118.201 114.554 0.321 0.000 2.794 99 T HA 0.597 4.947 4.350 -0.000 0.000 0.280 99 T C -0.045 174.671 174.700 0.028 0.000 0.987 99 T CA -0.785 61.425 62.100 0.184 0.000 0.993 99 T CB 0.873 69.785 68.868 0.074 0.000 0.939 99 T HN 0.758 nan 8.240 nan 0.000 0.449 100 A N 4.277 126.957 122.820 -0.233 0.000 2.520 100 A HA 0.287 4.607 4.320 -0.000 0.000 0.245 100 A C 0.511 177.881 177.584 -0.357 0.000 1.072 100 A CA -0.445 51.130 52.037 -0.769 0.000 0.761 100 A CB -0.078 18.539 19.000 -0.638 0.000 1.004 100 A HN 0.776 nan 8.150 nan 0.000 0.499 101 N N 2.788 121.290 118.700 -0.330 0.000 2.520 101 N HA 0.378 5.118 4.740 -0.000 0.000 0.273 101 N C -1.972 173.460 175.510 -0.129 0.000 1.155 101 N CA -0.770 52.189 53.050 -0.151 0.000 0.967 101 N CB -0.188 38.245 38.487 -0.090 0.000 1.092 101 N HN 0.490 nan 8.380 nan 0.000 0.457 102 P HA 0.000 nan 4.420 nan 0.000 0.216 102 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 102 P CB 0.000 31.676 31.700 -0.041 0.000 0.726