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 2vlj_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.312 176.300 0.020 0.000 1.140 0 M CA 0.000 55.311 55.300 0.018 0.000 0.988 0 M CB 0.000 32.619 32.600 0.032 0.000 1.302 1 I N 4.696 125.283 120.570 0.028 0.000 2.611 1 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 1 I C -1.319 174.850 176.117 0.086 0.000 1.184 1 I CA -0.007 61.312 61.300 0.032 0.000 1.054 1 I CB 2.070 40.065 38.000 -0.009 0.000 1.257 1 I HN 0.884 nan 8.210 nan 0.000 0.435 2 Q N 6.474 126.351 119.800 0.129 0.000 2.221 2 Q HA 0.623 4.963 4.340 -0.000 0.000 0.242 2 Q C -0.827 175.290 176.000 0.194 0.000 0.940 2 Q CA -0.780 55.150 55.803 0.212 0.000 0.896 2 Q CB 1.962 30.810 28.738 0.185 0.000 1.226 2 Q HN 0.473 nan 8.270 nan 0.000 0.463 3 R N 0.165 120.826 120.500 0.268 0.000 2.564 3 R HA 0.343 4.683 4.340 -0.000 0.000 0.284 3 R C -1.126 175.299 176.300 0.208 0.000 1.031 3 R CA -0.470 55.751 56.100 0.202 0.000 0.904 3 R CB 2.086 32.487 30.300 0.170 0.000 1.199 3 R HN 0.487 nan 8.270 nan 0.000 0.443 4 T N 4.900 119.537 114.554 0.138 0.000 2.901 4 T HA 0.177 4.527 4.350 -0.000 0.000 0.301 4 T C -2.070 172.645 174.700 0.025 0.000 1.012 4 T CA -0.981 61.163 62.100 0.074 0.000 1.135 4 T CB 0.576 69.490 68.868 0.077 0.000 0.936 4 T HN 0.324 nan 8.240 nan 0.000 0.539 5 P HA 0.132 nan 4.420 nan 0.000 0.267 5 P C -0.590 176.724 177.300 0.023 0.000 1.200 5 P CA -0.202 62.889 63.100 -0.014 0.000 0.772 5 P CB 0.630 32.187 31.700 -0.239 0.000 0.855 6 K N 2.575 123.012 120.400 0.061 0.000 2.183 6 K HA 0.508 4.828 4.320 -0.000 0.000 0.274 6 K C -0.162 176.464 176.600 0.044 0.000 1.009 6 K CA -0.682 55.635 56.287 0.051 0.000 0.888 6 K CB 0.781 33.319 32.500 0.062 0.000 1.078 6 K HN 0.378 nan 8.250 nan 0.000 0.459 7 I N 2.522 123.126 120.570 0.056 0.000 2.433 7 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 7 I C -0.481 175.721 176.117 0.141 0.000 1.001 7 I CA -0.419 60.928 61.300 0.079 0.000 1.119 7 I CB 1.734 39.761 38.000 0.045 0.000 1.289 7 I HN 0.364 nan 8.210 nan 0.000 0.438 8 Q N 5.542 125.481 119.800 0.231 0.000 2.304 8 Q HA 0.606 4.946 4.340 -0.000 0.000 0.270 8 Q C -1.465 174.798 176.000 0.438 0.000 1.035 8 Q CA -0.879 55.107 55.803 0.305 0.000 0.781 8 Q CB 3.229 32.138 28.738 0.285 0.000 1.261 8 Q HN 0.414 nan 8.270 nan 0.000 0.444 9 V N 3.382 123.532 119.914 0.392 0.000 2.357 9 V HA 0.555 4.675 4.120 -0.000 0.000 0.284 9 V C -0.944 175.441 176.094 0.485 0.000 1.018 9 V CA -0.725 61.767 62.300 0.321 0.000 0.841 9 V CB -0.386 31.572 31.823 0.224 0.000 0.991 9 V HN 0.700 nan 8.190 nan 0.000 0.437 10 Y N 1.819 122.173 120.300 0.090 0.000 2.655 10 Y HA 0.846 5.396 4.550 -0.000 0.000 0.336 10 Y C -0.040 175.837 175.900 -0.038 0.000 1.154 10 Y CA -1.522 56.678 58.100 0.167 0.000 1.055 10 Y CB 1.027 39.584 38.460 0.161 0.000 1.295 10 Y HN 0.539 nan 8.280 nan 0.000 0.465 11 S N 0.740 116.540 115.700 0.165 0.000 2.646 11 S HA 0.443 4.913 4.470 -0.000 0.000 0.276 11 S C 0.779 175.453 174.600 0.124 0.000 1.222 11 S CA -0.591 57.654 58.200 0.076 0.000 1.014 11 S CB 2.078 65.487 63.200 0.349 0.000 0.991 11 S HN 0.987 nan 8.310 nan 0.000 0.533 12 R N 0.414 120.958 120.500 0.074 0.000 2.075 12 R HA 0.031 4.371 4.340 -0.000 0.000 0.226 12 R C 0.106 176.248 176.300 -0.264 0.000 1.114 12 R CA 0.845 56.883 56.100 -0.102 0.000 0.972 12 R CB -0.121 30.077 30.300 -0.171 0.000 0.869 12 R HN 0.801 nan 8.270 nan 0.000 0.437 13 H N 0.061 119.216 119.070 0.142 0.000 2.670 13 H HA 0.314 4.870 4.556 -0.000 0.000 0.361 13 H C -2.366 173.054 175.328 0.154 0.000 1.169 13 H CA -2.650 53.469 56.048 0.118 0.000 1.198 13 H CB 1.308 31.123 29.762 0.088 0.000 1.700 13 H HN 0.043 nan 8.280 nan 0.000 0.542 14 P HA -0.067 nan 4.420 nan 0.000 0.257 14 P C -0.361 177.065 177.300 0.209 0.000 1.162 14 P CA 0.299 63.523 63.100 0.206 0.000 0.762 14 P CB -0.116 31.670 31.700 0.143 0.000 0.753 15 A N 3.886 126.858 122.820 0.254 0.000 2.450 15 A HA 0.178 4.498 4.320 -0.000 0.000 0.255 15 A C 0.390 178.057 177.584 0.139 0.000 1.096 15 A CA -0.011 52.170 52.037 0.241 0.000 0.778 15 A CB 0.020 19.294 19.000 0.458 0.000 1.031 15 A HN 0.545 nan 8.150 nan 0.000 0.494 16 E N 2.375 122.619 120.200 0.074 0.000 2.216 16 E HA 0.121 4.471 4.350 -0.000 0.000 0.260 16 E C -0.908 175.701 176.600 0.015 0.000 0.880 16 E CA -0.824 55.602 56.400 0.042 0.000 0.765 16 E CB 0.788 30.501 29.700 0.022 0.000 1.174 16 E HN 0.751 nan 8.360 nan 0.000 0.417 17 N N 1.663 120.383 118.700 0.033 0.000 2.236 17 N HA -0.092 4.648 4.740 -0.000 0.000 0.274 17 N C 0.949 176.456 175.510 -0.004 0.000 1.339 17 N CA 1.645 54.709 53.050 0.023 0.000 0.845 17 N CB 0.699 39.209 38.487 0.039 0.000 1.091 17 N HN 0.935 nan 8.380 nan 0.000 0.489 18 G N 1.330 110.114 108.800 -0.026 0.000 2.194 18 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.236 18 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.236 18 G C 0.238 175.107 174.900 -0.053 0.000 0.987 18 G CA 0.268 45.348 45.100 -0.033 0.000 0.635 18 G HN 0.623 nan 8.290 nan 0.000 0.520 19 K N 1.163 121.521 120.400 -0.069 0.000 2.159 19 K HA 0.637 4.957 4.320 -0.000 0.000 0.266 19 K C 0.524 177.050 176.600 -0.125 0.000 0.975 19 K CA -0.172 56.069 56.287 -0.075 0.000 0.865 19 K CB 1.078 33.546 32.500 -0.054 0.000 1.087 19 K HN 0.074 nan 8.250 nan 0.000 0.446 20 S N 2.340 117.977 115.700 -0.105 0.000 2.579 20 S HA 0.179 4.649 4.470 -0.000 0.000 0.275 20 S C -0.427 174.116 174.600 -0.094 0.000 1.345 20 S CA -0.284 57.840 58.200 -0.127 0.000 1.031 20 S CB 0.310 63.465 63.200 -0.075 0.000 0.892 20 S HN 0.744 nan 8.310 nan 0.000 0.529 21 N N 0.278 118.911 118.700 -0.112 0.000 3.179 21 N HA 0.447 5.187 4.740 -0.000 0.000 0.250 21 N C -2.140 173.504 175.510 0.224 0.000 1.507 21 N CA -0.507 52.607 53.050 0.107 0.000 0.883 21 N CB 0.626 39.061 38.487 -0.086 0.000 1.435 21 N HN 0.414 nan 8.380 nan 0.000 0.532 22 F N 0.657 120.767 119.950 0.267 0.000 2.532 22 F HA 0.568 5.095 4.527 -0.000 0.000 0.321 22 F C -0.084 175.724 175.800 0.014 0.000 1.089 22 F CA -0.738 57.378 58.000 0.193 0.000 0.926 22 F CB 1.485 40.523 39.000 0.063 0.000 1.168 22 F HN 0.219 nan 8.300 nan 0.000 0.459 23 L N 4.362 125.442 121.223 -0.238 0.000 2.287 23 L HA 0.535 4.875 4.340 -0.000 0.000 0.287 23 L C -1.017 175.595 176.870 -0.431 0.000 1.022 23 L CA -0.328 54.026 54.840 -0.810 0.000 0.814 23 L CB 0.539 41.707 42.059 -1.485 0.000 1.217 23 L HN 0.445 nan 8.230 nan 0.000 0.420 24 N N 3.488 121.870 118.700 -0.531 0.000 2.362 24 N HA 0.402 5.142 4.740 -0.000 0.000 0.298 24 N C -1.384 173.932 175.510 -0.324 0.000 1.048 24 N CA -0.301 52.484 53.050 -0.442 0.000 0.858 24 N CB 1.962 39.898 38.487 -0.918 0.000 1.218 24 N HN 0.579 nan 8.380 nan 0.000 0.488 25 c N 3.443 122.026 118.600 -0.028 0.000 2.301 25 c HA 0.413 4.983 4.570 -0.000 0.000 0.323 25 c C -0.856 173.448 174.090 0.357 0.000 1.265 25 c CA -0.707 55.700 56.329 0.130 0.000 1.503 25 c CB -1.244 41.303 42.510 0.061 0.000 2.195 25 c HN 0.637 nan 8.230 nan 0.000 0.477 26 Y N 6.335 126.822 120.300 0.312 0.000 2.367 26 Y HA 0.558 5.108 4.550 -0.000 0.000 0.342 26 Y C 0.017 176.081 175.900 0.275 0.000 0.979 26 Y CA -0.506 57.800 58.100 0.344 0.000 1.161 26 Y CB 1.186 39.890 38.460 0.407 0.000 1.155 26 Y HN 0.638 nan 8.280 nan 0.000 0.503 27 V N 3.395 123.282 119.914 -0.045 0.000 2.495 27 V HA 0.942 5.062 4.120 -0.000 0.000 0.298 27 V C -0.638 175.445 176.094 -0.018 0.000 1.031 27 V CA -0.436 61.835 62.300 -0.048 0.000 0.871 27 V CB 1.011 32.802 31.823 -0.054 0.000 0.988 27 V HN 0.798 nan 8.190 nan 0.000 0.432 28 S N 1.715 117.448 115.700 0.054 0.000 2.579 28 S HA 0.868 5.338 4.470 -0.000 0.000 0.272 28 S C 0.465 175.184 174.600 0.200 0.000 1.141 28 S CA -0.090 58.178 58.200 0.112 0.000 0.843 28 S CB 1.327 64.445 63.200 -0.136 0.000 1.122 28 S HN 2.662 nan 8.310 nan 0.000 0.468 29 G N 0.487 109.347 108.800 0.100 0.000 2.149 29 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.235 29 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.235 29 G C -0.339 174.641 174.900 0.135 0.000 1.018 29 G CA 0.245 45.393 45.100 0.080 0.000 0.728 29 G HN 1.721 nan 8.290 nan 0.000 0.508 30 F N -0.297 119.714 119.950 0.102 0.000 2.480 30 F HA 0.894 5.421 4.527 -0.000 0.000 0.329 30 F C -0.169 175.831 175.800 0.332 0.000 1.091 30 F CA -1.694 56.331 58.000 0.042 0.000 0.972 30 F CB 1.674 40.507 39.000 -0.278 0.000 1.150 30 F HN 0.190 nan 8.300 nan 0.000 0.467 31 H N 3.301 122.616 119.070 0.408 0.000 3.026 31 H HA 0.363 4.919 4.556 -0.000 0.000 0.352 31 H C -3.016 172.582 175.328 0.449 0.000 1.090 31 H CA -1.677 54.631 56.048 0.432 0.000 1.268 31 H CB 3.247 33.148 29.762 0.231 0.000 1.816 31 H HN 0.514 nan 8.280 nan 0.000 0.518 32 P HA 0.021 nan 4.420 nan 0.000 0.302 32 P C 0.712 178.017 177.300 0.008 0.000 1.301 32 P CA -0.052 62.821 63.100 -0.378 0.000 0.745 32 P CB 0.830 32.367 31.700 -0.272 0.000 1.331 33 S N -2.576 112.925 115.700 -0.331 0.000 2.436 33 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 33 S C 0.437 175.029 174.600 -0.013 0.000 1.014 33 S CA 0.340 58.254 58.200 -0.478 0.000 0.950 33 S CB -1.049 61.505 63.200 -1.077 0.000 0.784 33 S HN 0.280 nan 8.310 nan 0.000 0.504 34 D N 1.470 121.848 120.400 -0.036 0.000 2.401 34 D HA 0.521 5.161 4.640 -0.000 0.000 0.254 34 D C -0.615 175.691 176.300 0.010 0.000 1.192 34 D CA 0.501 54.482 54.000 -0.032 0.000 0.885 34 D CB 0.557 41.309 40.800 -0.080 0.000 1.147 34 D HN 0.421 nan 8.370 nan 0.000 0.478 35 I N 1.188 121.733 120.570 -0.041 0.000 2.913 35 I HA 0.276 4.446 4.170 -0.000 0.000 0.302 35 I C -1.225 174.811 176.117 -0.134 0.000 1.246 35 I CA -0.673 60.554 61.300 -0.121 0.000 1.010 35 I CB 1.928 39.666 38.000 -0.436 0.000 1.259 35 I HN 0.107 nan 8.210 nan 0.000 0.434 36 E N 4.963 125.062 120.200 -0.168 0.000 2.224 36 E HA 0.592 4.942 4.350 -0.000 0.000 0.265 36 E C -1.740 174.688 176.600 -0.288 0.000 0.878 36 E CA -0.651 55.639 56.400 -0.183 0.000 0.759 36 E CB 2.560 32.184 29.700 -0.127 0.000 1.164 36 E HN 0.321 nan 8.360 nan 0.000 0.414 37 V N 4.039 123.682 119.914 -0.450 0.000 2.488 37 V HA 0.253 4.373 4.120 -0.000 0.000 0.293 37 V C -0.726 175.071 176.094 -0.495 0.000 1.027 37 V CA -0.950 60.990 62.300 -0.601 0.000 0.862 37 V CB 1.818 32.973 31.823 -1.112 0.000 1.008 37 V HN 0.622 nan 8.190 nan 0.000 0.428 38 D N 3.658 123.894 120.400 -0.273 0.000 2.217 38 D HA 0.672 5.312 4.640 -0.000 0.000 0.248 38 D C -0.495 175.723 176.300 -0.137 0.000 1.008 38 D CA -0.252 53.648 54.000 -0.167 0.000 0.914 38 D CB 2.666 43.407 40.800 -0.099 0.000 1.182 38 D HN 0.309 nan 8.370 nan 0.000 0.451 39 L N 1.461 122.632 121.223 -0.086 0.000 2.322 39 L HA 0.448 4.788 4.340 -0.000 0.000 0.281 39 L C -0.459 176.403 176.870 -0.013 0.000 1.014 39 L CA -0.689 54.116 54.840 -0.058 0.000 0.815 39 L CB 1.269 43.283 42.059 -0.076 0.000 1.247 39 L HN 0.088 nan 8.230 nan 0.000 0.421 40 L N 3.415 124.651 121.223 0.022 0.000 2.325 40 L HA 0.578 4.918 4.340 -0.000 0.000 0.278 40 L C -0.307 176.620 176.870 0.096 0.000 1.023 40 L CA -0.722 54.141 54.840 0.039 0.000 0.811 40 L CB 1.843 43.912 42.059 0.016 0.000 1.249 40 L HN 0.513 nan 8.230 nan 0.000 0.431 41 K N 2.305 122.726 120.400 0.035 0.000 2.292 41 K HA 0.257 4.577 4.320 -0.000 0.000 0.257 41 K C 0.026 176.545 176.600 -0.135 0.000 0.940 41 K CA -0.595 55.631 56.287 -0.103 0.000 0.811 41 K CB 0.961 33.460 32.500 -0.001 0.000 1.120 41 K HN 0.606 nan 8.250 nan 0.000 0.428 42 N N 2.549 121.115 118.700 -0.223 0.000 2.608 42 N HA -0.265 4.475 4.740 -0.000 0.000 0.246 42 N C 0.554 176.028 175.510 -0.061 0.000 1.162 42 N CA 1.729 54.705 53.050 -0.124 0.000 0.736 42 N CB -0.821 37.605 38.487 -0.101 0.000 1.078 42 N HN 1.058 nan 8.380 nan 0.000 0.554 43 G N -1.528 107.245 108.800 -0.044 0.000 2.184 43 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.206 43 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.206 43 G C -0.287 174.604 174.900 -0.016 0.000 0.995 43 G CA 0.336 45.424 45.100 -0.020 0.000 0.651 43 G HN 0.572 nan 8.290 nan 0.000 0.511 44 E N 0.037 120.227 120.200 -0.017 0.000 2.263 44 E HA 0.745 5.095 4.350 -0.000 0.000 0.264 44 E C 0.264 176.860 176.600 -0.007 0.000 0.923 44 E CA -1.197 55.196 56.400 -0.012 0.000 0.802 44 E CB 1.056 30.749 29.700 -0.011 0.000 1.228 44 E HN 0.224 nan 8.360 nan 0.000 0.417 45 R N 1.059 121.553 120.500 -0.009 0.000 2.523 45 R HA 0.027 4.367 4.340 -0.000 0.000 0.281 45 R C -0.172 176.129 176.300 0.002 0.000 0.969 45 R CA 0.368 56.463 56.100 -0.009 0.000 1.093 45 R CB -0.028 30.264 30.300 -0.014 0.000 0.917 45 R HN 0.506 nan 8.270 nan 0.000 0.408 46 I N 3.276 123.849 120.570 0.006 0.000 2.395 46 I HA -0.014 4.156 4.170 -0.000 0.000 0.289 46 I C 1.531 177.649 176.117 0.001 0.000 1.023 46 I CA 0.046 61.353 61.300 0.012 0.000 1.350 46 I CB 1.358 39.369 38.000 0.018 0.000 1.409 46 I HN 0.665 nan 8.210 nan 0.000 0.507 47 E N 3.451 123.652 120.200 0.002 0.000 2.021 47 E HA -0.095 4.255 4.350 -0.000 0.000 0.189 47 E C 0.545 177.144 176.600 -0.002 0.000 0.980 47 E CA 0.910 57.311 56.400 0.001 0.000 0.803 47 E CB 0.213 29.913 29.700 0.001 0.000 0.766 47 E HN 0.247 nan 8.360 nan 0.000 0.449 48 K N 1.582 121.976 120.400 -0.009 0.000 2.243 48 K HA 0.120 4.439 4.320 -0.000 0.000 0.232 48 K C -1.329 175.247 176.600 -0.041 0.000 1.237 48 K CA 0.032 56.307 56.287 -0.020 0.000 1.161 48 K CB -0.211 32.278 32.500 -0.018 0.000 1.505 48 K HN -0.123 nan 8.250 nan 0.000 0.271 49 V N 2.148 122.043 119.914 -0.032 0.000 2.459 49 V HA 0.360 4.480 4.120 -0.000 0.000 0.295 49 V C 0.254 176.296 176.094 -0.087 0.000 1.029 49 V CA -0.860 61.411 62.300 -0.048 0.000 0.874 49 V CB 1.785 33.630 31.823 0.037 0.000 0.985 49 V HN 0.469 nan 8.190 nan 0.000 0.438 50 E N 3.545 123.548 120.200 -0.328 0.000 2.264 50 E HA 0.642 4.992 4.350 -0.000 0.000 0.260 50 E C -1.237 175.065 176.600 -0.497 0.000 0.961 50 E CA -0.756 55.371 56.400 -0.456 0.000 0.834 50 E CB 2.386 31.690 29.700 -0.660 0.000 1.230 50 E HN 0.909 nan 8.360 nan 0.000 0.412 51 H N -2.013 116.789 119.070 -0.447 0.000 3.008 51 H HA 0.366 4.922 4.556 -0.000 0.000 0.354 51 H C -0.817 174.458 175.328 -0.088 0.000 1.252 51 H CA -0.954 54.840 56.048 -0.424 0.000 1.117 51 H CB 0.954 30.062 29.762 -1.090 0.000 1.857 51 H HN 0.519 nan 8.280 nan 0.000 0.547 52 S N 0.742 116.501 115.700 0.097 0.000 2.624 52 S HA 0.106 4.576 4.470 -0.000 0.000 0.263 52 S C -0.206 174.439 174.600 0.075 0.000 1.287 52 S CA -0.761 57.507 58.200 0.113 0.000 0.990 52 S CB 0.579 63.904 63.200 0.208 0.000 0.950 52 S HN 0.569 nan 8.310 nan 0.000 0.561 53 D N 0.989 121.420 120.400 0.052 0.000 2.390 53 D HA 0.169 4.809 4.640 -0.000 0.000 0.249 53 D C 0.057 176.385 176.300 0.047 0.000 1.144 53 D CA -0.329 53.696 54.000 0.042 0.000 0.880 53 D CB 0.489 41.300 40.800 0.018 0.000 1.182 53 D HN 0.485 nan 8.370 nan 0.000 0.451 54 L N 2.341 123.600 121.223 0.061 0.000 2.660 54 L HA 0.002 4.342 4.340 -0.000 0.000 0.272 54 L C 0.244 177.108 176.870 -0.010 0.000 1.194 54 L CA 1.021 55.887 54.840 0.044 0.000 0.945 54 L CB -0.129 41.964 42.059 0.055 0.000 1.212 54 L HN 0.250 nan 8.230 nan 0.000 0.490 55 S N 3.969 119.550 115.700 -0.200 0.000 2.811 55 S HA 0.913 5.383 4.470 -0.000 0.000 0.311 55 S C -1.121 173.265 174.600 -0.357 0.000 1.152 55 S CA -0.411 57.576 58.200 -0.355 0.000 0.864 55 S CB 1.005 63.908 63.200 -0.495 0.000 1.226 55 S HN 0.542 nan 8.310 nan 0.000 0.541 56 F N -0.828 118.953 119.950 -0.282 0.000 2.654 56 F HA 0.776 5.303 4.527 -0.000 0.000 0.308 56 F C -0.378 175.471 175.800 0.081 0.000 1.108 56 F CA -0.896 57.019 58.000 -0.142 0.000 0.957 56 F CB 0.748 39.596 39.000 -0.254 0.000 1.309 56 F HN 0.377 nan 8.300 nan 0.000 0.446 57 S N 0.279 116.197 115.700 0.364 0.000 2.652 57 S HA 0.377 4.847 4.470 -0.000 0.000 0.267 57 S C 0.230 174.863 174.600 0.055 0.000 1.201 57 S CA -0.531 57.781 58.200 0.186 0.000 0.996 57 S CB 0.880 64.159 63.200 0.132 0.000 1.054 57 S HN 0.795 nan 8.310 nan 0.000 0.561 58 K N 0.047 120.383 120.400 -0.107 0.000 2.726 58 K HA 0.347 4.667 4.320 -0.000 0.000 0.209 58 K C -0.039 176.250 176.600 -0.519 0.000 1.082 58 K CA -0.062 56.032 56.287 -0.323 0.000 1.081 58 K CB 0.103 32.451 32.500 -0.253 0.000 0.830 58 K HN 0.516 nan 8.250 nan 0.000 0.470 59 D N 0.008 120.127 120.400 -0.467 0.000 3.373 59 D HA -0.260 4.380 4.640 -0.000 0.000 0.222 59 D C -0.115 176.083 176.300 -0.170 0.000 1.053 59 D CA 2.243 56.096 54.000 -0.245 0.000 2.170 59 D CB -1.133 39.600 40.800 -0.111 0.000 1.245 59 D HN 0.513 nan 8.370 nan 0.000 0.532 60 W N -0.002 121.230 121.300 -0.114 0.000 1.277 60 W HA -0.272 4.388 4.660 -0.000 0.000 0.236 60 W C 0.754 176.903 176.519 -0.617 0.000 0.973 60 W CA 0.699 57.791 57.345 -0.423 0.000 0.390 60 W CB -2.190 27.014 29.460 -0.427 0.000 1.977 60 W HN 0.391 nan 8.180 nan 0.000 1.223 61 S N 0.747 116.340 115.700 -0.178 0.000 2.610 61 S HA 0.690 5.160 4.470 -0.000 0.000 0.273 61 S C -0.338 174.061 174.600 -0.335 0.000 1.274 61 S CA -0.710 57.316 58.200 -0.290 0.000 1.023 61 S CB 1.037 64.186 63.200 -0.084 0.000 0.962 61 S HN 0.053 nan 8.310 nan 0.000 0.523 62 F N 1.322 121.087 119.950 -0.308 0.000 2.378 62 F HA 0.575 5.102 4.527 -0.000 0.000 0.325 62 F C 0.144 175.704 175.800 -0.400 0.000 1.097 62 F CA -0.724 56.989 58.000 -0.479 0.000 1.079 62 F CB 0.875 39.299 39.000 -0.960 0.000 1.240 62 F HN 0.748 nan 8.300 nan 0.000 0.519 63 Y N -0.322 120.025 120.300 0.078 0.000 2.553 63 Y HA 0.871 5.420 4.550 -0.000 0.000 0.347 63 Y C -1.934 174.144 175.900 0.296 0.000 1.019 63 Y CA -1.926 56.254 58.100 0.133 0.000 1.032 63 Y CB 1.244 39.761 38.460 0.095 0.000 1.284 63 Y HN 0.484 nan 8.280 nan 0.000 0.466 64 L N 3.295 124.819 121.223 0.501 0.000 2.466 64 L HA 0.520 4.860 4.340 -0.000 0.000 0.258 64 L C -1.681 175.512 176.870 0.540 0.000 0.973 64 L CA -1.045 54.072 54.840 0.462 0.000 0.826 64 L CB 2.659 44.959 42.059 0.403 0.000 1.372 64 L HN 0.767 nan 8.230 nan 0.000 0.409 65 L N 2.130 123.660 121.223 0.513 0.000 2.313 65 L HA 0.566 4.906 4.340 -0.000 0.000 0.283 65 L C -1.459 175.653 176.870 0.402 0.000 1.013 65 L CA 0.071 55.236 54.840 0.542 0.000 0.816 65 L CB 0.986 43.313 42.059 0.447 0.000 1.236 65 L HN 0.273 nan 8.230 nan 0.000 0.419 66 Y N 5.283 125.761 120.300 0.298 0.000 2.360 66 Y HA 0.612 5.162 4.550 -0.000 0.000 0.337 66 Y C -0.704 175.308 175.900 0.187 0.000 1.039 66 Y CA -0.322 57.891 58.100 0.187 0.000 1.109 66 Y CB 1.460 39.956 38.460 0.060 0.000 1.201 66 Y HN 0.582 nan 8.280 nan 0.000 0.458 67 Y N -0.799 119.596 120.300 0.158 0.000 2.513 67 Y HA 0.789 5.339 4.550 -0.000 0.000 0.340 67 Y C -0.881 175.070 175.900 0.085 0.000 1.055 67 Y CA -1.077 57.074 58.100 0.085 0.000 1.020 67 Y CB 1.919 40.449 38.460 0.117 0.000 1.301 67 Y HN 0.520 nan 8.280 nan 0.000 0.453 68 T N 1.677 116.282 114.554 0.085 0.000 2.900 68 T HA 0.266 4.616 4.350 -0.000 0.000 0.303 68 T C -1.648 172.962 174.700 -0.150 0.000 1.142 68 T CA -0.698 61.380 62.100 -0.036 0.000 1.007 68 T CB 1.794 70.605 68.868 -0.096 0.000 1.156 68 T HN 0.850 nan 8.240 nan 0.000 0.490 69 E N 2.378 122.392 120.200 -0.311 0.000 2.283 69 E HA 0.532 4.881 4.350 -0.000 0.000 0.278 69 E C -1.195 175.314 176.600 -0.153 0.000 1.027 69 E CA -0.520 55.547 56.400 -0.556 0.000 0.843 69 E CB 0.502 29.755 29.700 -0.745 0.000 1.062 69 E HN 0.444 nan 8.360 nan 0.000 0.401 70 F N 0.456 120.178 119.950 -0.381 0.000 2.631 70 F HA 0.456 4.983 4.527 -0.000 0.000 0.308 70 F C -1.448 174.237 175.800 -0.190 0.000 1.097 70 F CA -1.131 56.709 58.000 -0.267 0.000 0.952 70 F CB 1.455 40.203 39.000 -0.420 0.000 1.307 70 F HN 0.074 nan 8.300 nan 0.000 0.450 71 T N 4.879 119.221 114.554 -0.354 0.000 2.788 71 T HA 0.450 4.800 4.350 -0.000 0.000 0.296 71 T C -2.763 171.730 174.700 -0.344 0.000 1.009 71 T CA -1.172 60.677 62.100 -0.418 0.000 0.949 71 T CB 1.094 69.860 68.868 -0.170 0.000 0.946 71 T HN 0.442 nan 8.240 nan 0.000 0.453 72 P HA 0.175 nan 4.420 nan 0.000 0.268 72 P C -0.073 177.281 177.300 0.090 0.000 1.205 72 P CA -0.151 62.934 63.100 -0.025 0.000 0.771 72 P CB 0.464 32.213 31.700 0.081 0.000 0.858 73 T N -2.108 112.570 114.554 0.206 0.000 2.942 73 T HA 0.273 4.623 4.350 -0.000 0.000 0.289 73 T C 1.081 175.871 174.700 0.149 0.000 1.044 73 T CA -0.712 61.468 62.100 0.133 0.000 1.023 73 T CB 1.828 70.757 68.868 0.102 0.000 1.123 73 T HN 0.368 nan 8.240 nan 0.000 0.512 74 E N 0.063 120.317 120.200 0.091 0.000 2.118 74 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 74 E C 1.577 178.220 176.600 0.072 0.000 0.992 74 E CA 1.109 57.552 56.400 0.072 0.000 0.804 74 E CB 0.108 29.833 29.700 0.042 0.000 0.741 74 E HN 0.408 nan 8.360 nan 0.000 0.458 75 K N 0.623 121.062 120.400 0.065 0.000 2.211 75 K HA 0.026 4.346 4.320 -0.000 0.000 0.201 75 K C -0.030 176.593 176.600 0.038 0.000 1.052 75 K CA 0.252 56.564 56.287 0.042 0.000 0.973 75 K CB -0.084 32.431 32.500 0.025 0.000 0.766 75 K HN 0.086 nan 8.250 nan 0.000 0.466 76 D N 3.257 123.693 120.400 0.059 0.000 2.434 76 D HA -0.020 4.620 4.640 -0.000 0.000 0.252 76 D C 0.195 176.468 176.300 -0.045 0.000 1.185 76 D CA 0.602 54.580 54.000 -0.037 0.000 0.886 76 D CB 0.570 41.364 40.800 -0.010 0.000 1.148 76 D HN 0.070 nan 8.370 nan 0.000 0.483 77 E N 2.038 122.152 120.200 -0.144 0.000 2.319 77 E HA 0.330 4.680 4.350 -0.000 0.000 0.268 77 E C -0.519 175.958 176.600 -0.205 0.000 1.050 77 E CA -0.343 56.035 56.400 -0.037 0.000 0.878 77 E CB 1.139 30.832 29.700 -0.012 0.000 1.066 77 E HN 0.364 nan 8.360 nan 0.000 0.406 78 Y N -0.768 119.698 120.300 0.277 0.000 2.562 78 Y HA 0.594 5.144 4.550 -0.000 0.000 0.345 78 Y C -0.106 175.907 175.900 0.188 0.000 1.045 78 Y CA -0.707 57.516 58.100 0.204 0.000 1.028 78 Y CB 2.386 40.949 38.460 0.172 0.000 1.297 78 Y HN 0.673 nan 8.280 nan 0.000 0.463 79 A N 0.264 123.235 122.820 0.251 0.000 2.581 79 A HA 0.709 5.029 4.320 -0.000 0.000 0.290 79 A C -1.917 175.710 177.584 0.072 0.000 1.119 79 A CA -0.736 51.395 52.037 0.157 0.000 0.670 79 A CB 1.152 20.215 19.000 0.106 0.000 1.280 79 A HN 0.812 nan 8.150 nan 0.000 0.425 80 c N 0.689 119.318 118.600 0.048 0.000 2.379 80 c HA 0.818 5.388 4.570 -0.000 0.000 0.323 80 c C -0.069 174.006 174.090 -0.025 0.000 1.262 80 c CA -0.476 55.848 56.329 -0.008 0.000 1.581 80 c CB 0.494 43.003 42.510 -0.002 0.000 2.221 80 c HN 0.785 nan 8.230 nan 0.000 0.497 81 R N 4.703 125.164 120.500 -0.065 0.000 2.393 81 R HA 0.747 5.087 4.340 -0.000 0.000 0.315 81 R C -1.716 174.511 176.300 -0.121 0.000 0.952 81 R CA -0.242 55.815 56.100 -0.072 0.000 0.842 81 R CB 1.443 31.708 30.300 -0.059 0.000 1.163 81 R HN 0.655 nan 8.270 nan 0.000 0.450 82 V N 4.390 124.239 119.914 -0.108 0.000 2.735 82 V HA 0.464 4.584 4.120 -0.000 0.000 0.310 82 V C -0.333 175.701 176.094 -0.101 0.000 1.061 82 V CA -0.947 61.266 62.300 -0.144 0.000 0.913 82 V CB 1.970 33.705 31.823 -0.146 0.000 1.005 82 V HN 0.811 nan 8.190 nan 0.000 0.428 83 N N 1.750 120.385 118.700 -0.108 0.000 2.229 83 N HA 0.525 5.265 4.740 -0.000 0.000 0.298 83 N C -1.806 173.692 175.510 -0.020 0.000 1.114 83 N CA -0.481 52.534 53.050 -0.057 0.000 0.776 83 N CB 2.104 40.555 38.487 -0.061 0.000 1.501 83 N HN 0.940 nan 8.380 nan 0.000 0.474 84 H N 1.850 120.854 119.070 -0.110 0.000 3.064 84 H HA 0.075 4.631 4.556 -0.000 0.000 0.352 84 H C -0.004 175.294 175.328 -0.050 0.000 1.260 84 H CA -0.469 55.518 56.048 -0.102 0.000 1.160 84 H CB 2.090 31.780 29.762 -0.119 0.000 1.879 84 H HN 0.346 nan 8.280 nan 0.000 0.544 85 V N 3.096 122.683 119.914 -0.545 0.000 2.688 85 V HA -0.234 3.886 4.120 -0.000 0.000 0.256 85 V C 2.114 178.146 176.094 -0.103 0.000 1.084 85 V CA 3.091 65.218 62.300 -0.287 0.000 1.103 85 V CB -0.645 30.999 31.823 -0.297 0.000 0.688 85 V HN 0.909 nan 8.190 nan 0.000 0.480 86 T N -1.831 112.741 114.554 0.030 0.000 2.942 86 T HA 0.080 4.430 4.350 -0.000 0.000 0.265 86 T C 0.768 175.519 174.700 0.086 0.000 1.062 86 T CA 0.419 62.595 62.100 0.128 0.000 1.139 86 T CB -0.385 68.637 68.868 0.256 0.000 0.883 86 T HN 0.384 nan 8.240 nan 0.000 0.468 87 L N 1.427 122.700 121.223 0.082 0.000 2.265 87 L HA 0.537 4.877 4.340 -0.000 0.000 0.288 87 L C 0.847 177.726 176.870 0.014 0.000 1.058 87 L CA -0.392 54.475 54.840 0.044 0.000 0.809 87 L CB 1.036 43.120 42.059 0.042 0.000 1.179 87 L HN 0.299 nan 8.230 nan 0.000 0.429 88 S N 1.074 116.778 115.700 0.007 0.000 4.148 88 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 88 S C -0.841 173.758 174.600 -0.002 0.000 1.849 88 S CA 0.462 58.666 58.200 0.007 0.000 4.205 88 S CB -0.629 62.577 63.200 0.010 0.000 0.221 88 S HN 1.013 nan 8.310 nan 0.000 0.455 89 Q N 1.375 121.171 119.800 -0.008 0.000 3.001 89 Q HA -0.086 4.254 4.340 -0.000 0.000 0.109 89 Q C -3.349 172.646 176.000 -0.009 0.000 1.575 89 Q CA 0.503 56.302 55.803 -0.008 0.000 0.345 89 Q CB -1.597 27.137 28.738 -0.005 0.000 0.591 89 Q HN 0.387 nan 8.270 nan 0.000 0.321 90 P HA 0.056 nan 4.420 nan 0.000 0.270 90 P C -0.850 176.441 177.300 -0.016 0.000 1.221 90 P CA 0.148 63.234 63.100 -0.023 0.000 0.788 90 P CB 0.457 32.138 31.700 -0.033 0.000 0.904 91 K N 1.896 122.283 120.400 -0.021 0.000 2.292 91 K HA 0.473 4.793 4.320 -0.000 0.000 0.257 91 K C -0.899 175.694 176.600 -0.013 0.000 0.940 91 K CA -0.569 55.711 56.287 -0.011 0.000 0.811 91 K CB 0.640 33.136 32.500 -0.006 0.000 1.120 91 K HN 0.366 nan 8.250 nan 0.000 0.428 92 I N 4.349 124.919 120.570 0.000 0.000 2.321 92 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 92 I C -0.595 175.538 176.117 0.028 0.000 0.998 92 I CA -1.128 60.177 61.300 0.009 0.000 1.227 92 I CB 1.786 39.792 38.000 0.011 0.000 1.368 92 I HN 0.204 nan 8.210 nan 0.000 0.466 93 V N 6.941 126.879 119.914 0.041 0.000 2.357 93 V HA 0.274 4.394 4.120 -0.000 0.000 0.284 93 V C 0.280 176.435 176.094 0.101 0.000 1.018 93 V CA -0.789 61.552 62.300 0.069 0.000 0.841 93 V CB 1.606 33.475 31.823 0.078 0.000 0.991 93 V HN 0.660 nan 8.190 nan 0.000 0.437 94 K N 3.121 123.587 120.400 0.110 0.000 2.168 94 K HA 0.147 4.467 4.320 -0.000 0.000 0.258 94 K C -0.723 176.019 176.600 0.238 0.000 1.010 94 K CA -0.595 55.783 56.287 0.153 0.000 0.929 94 K CB 0.782 33.348 32.500 0.109 0.000 0.998 94 K HN 0.670 nan 8.250 nan 0.000 0.479 95 W N 4.949 126.304 121.300 0.092 0.000 2.433 95 W HA 0.134 4.794 4.660 -0.000 0.000 0.331 95 W C -0.798 175.788 176.519 0.111 0.000 1.110 95 W CA -0.759 56.649 57.345 0.105 0.000 1.450 95 W CB -0.058 29.471 29.460 0.116 0.000 1.348 95 W HN 0.424 nan 8.180 nan 0.000 0.415 96 D N 4.401 124.767 120.400 -0.057 0.000 2.316 96 D HA 0.103 4.743 4.640 -0.000 0.000 0.245 96 D C 0.899 176.965 176.300 -0.389 0.000 1.171 96 D CA -0.112 53.765 54.000 -0.205 0.000 0.856 96 D CB 0.887 41.659 40.800 -0.047 0.000 1.090 96 D HN 0.511 nan 8.370 nan 0.000 0.476 97 R N 2.737 122.915 120.500 -0.537 0.000 2.391 97 R HA -0.015 4.325 4.340 -0.000 0.000 0.225 97 R C -0.425 175.769 176.300 -0.176 0.000 1.079 97 R CA 0.203 55.984 56.100 -0.532 0.000 1.147 97 R CB -0.019 29.934 30.300 -0.577 0.000 1.103 97 R HN 0.388 nan 8.270 nan 0.000 0.499 98 D N 0.215 120.554 120.400 -0.101 0.000 2.772 98 D HA 0.166 4.806 4.640 -0.000 0.000 0.326 98 D C -0.617 175.695 176.300 0.021 0.000 1.207 98 D CA -0.250 53.743 54.000 -0.012 0.000 0.777 98 D CB 0.316 41.109 40.800 -0.012 0.000 1.169 98 D HN -0.122 nan 8.370 nan 0.000 0.506 99 M N 0.000 119.644 119.600 0.073 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.371 55.300 0.118 0.000 0.988 99 M CB 0.000 32.669 32.600 0.114 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411