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 2bx5_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPNTFGQ DATA SEQUENCE GTKVEI 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.022 0.000 2.045 1 D CA 0.000 54.012 54.000 0.019 0.000 0.868 1 D CB 0.000 40.809 40.800 0.016 0.000 0.688 2 I N 1.415 122.000 120.570 0.025 0.000 2.517 2 I HA 0.076 4.246 4.170 -0.000 0.000 0.285 2 I C 1.120 177.250 176.117 0.022 0.000 1.106 2 I CA 0.295 61.608 61.300 0.021 0.000 1.402 2 I CB 0.589 38.601 38.000 0.019 0.000 1.399 2 I HN 0.005 nan 8.210 nan 0.000 0.535 3 Q N 5.783 125.598 119.800 0.024 0.000 2.259 3 Q HA 0.459 4.799 4.340 -0.000 0.000 0.246 3 Q C -0.687 175.332 176.000 0.031 0.000 0.920 3 Q CA -0.595 55.227 55.803 0.032 0.000 0.895 3 Q CB 1.383 30.141 28.738 0.034 0.000 1.220 3 Q HN 0.462 nan 8.270 nan 0.000 0.439 4 M N 1.930 121.554 119.600 0.040 0.000 2.294 4 M HA 0.316 4.796 4.480 -0.000 0.000 0.335 4 M C -0.785 175.552 176.300 0.062 0.000 1.079 4 M CA -0.591 54.731 55.300 0.037 0.000 0.982 4 M CB 1.326 33.929 32.600 0.005 0.000 1.651 4 M HN 0.508 nan 8.290 nan 0.000 0.437 5 T N 1.132 115.726 114.554 0.068 0.000 2.788 5 T HA 0.620 4.970 4.350 -0.000 0.000 0.296 5 T C -0.377 174.382 174.700 0.097 0.000 1.009 5 T CA -0.799 61.347 62.100 0.076 0.000 0.949 5 T CB 1.501 70.407 68.868 0.063 0.000 0.946 5 T HN 0.612 nan 8.240 nan 0.000 0.453 6 Q N 2.700 122.561 119.800 0.102 0.000 2.306 6 Q HA 0.716 5.056 4.340 -0.000 0.000 0.265 6 Q C -0.868 175.192 176.000 0.101 0.000 1.022 6 Q CA -0.357 55.523 55.803 0.128 0.000 0.853 6 Q CB 1.478 30.300 28.738 0.140 0.000 1.327 6 Q HN 0.936 nan 8.270 nan 0.000 0.449 7 S N 2.471 118.236 115.700 0.107 0.000 2.675 7 S HA 0.435 4.905 4.470 -0.000 0.000 0.297 7 S C -2.936 171.702 174.600 0.062 0.000 1.035 7 S CA -1.111 57.130 58.200 0.069 0.000 0.852 7 S CB 0.502 63.737 63.200 0.058 0.000 1.051 7 S HN 0.603 nan 8.310 nan 0.000 0.451 8 P HA 0.168 nan 4.420 nan 0.000 0.272 8 P C 0.414 177.722 177.300 0.013 0.000 1.243 8 P CA -0.038 63.068 63.100 0.010 0.000 0.803 8 P CB 0.529 32.219 31.700 -0.017 0.000 0.974 9 S N -2.094 113.608 115.700 0.004 0.000 2.632 9 S HA 0.167 4.637 4.470 -0.000 0.000 0.237 9 S C 0.337 174.930 174.600 -0.010 0.000 1.037 9 S CA 0.166 58.366 58.200 0.000 0.000 1.009 9 S CB -0.163 63.043 63.200 0.011 0.000 0.974 9 S HN 0.663 nan 8.310 nan 0.000 0.544 10 S N 0.986 116.676 115.700 -0.017 0.000 2.618 10 S HA 0.808 5.278 4.470 -0.000 0.000 0.277 10 S C -1.499 173.072 174.600 -0.049 0.000 1.138 10 S CA -0.744 57.439 58.200 -0.029 0.000 0.844 10 S CB 1.946 65.136 63.200 -0.017 0.000 1.127 10 S HN 0.163 nan 8.310 nan 0.000 0.474 11 L N 1.631 122.811 121.223 -0.072 0.000 2.543 11 L HA 0.579 4.919 4.340 -0.000 0.000 0.265 11 L C -1.245 175.554 176.870 -0.119 0.000 0.945 11 L CA -0.057 54.726 54.840 -0.095 0.000 0.869 11 L CB 2.028 44.014 42.059 -0.120 0.000 1.294 11 L HN 0.968 nan 8.230 nan 0.000 0.405 12 S N 2.829 118.468 115.700 -0.101 0.000 2.473 12 S HA 0.973 5.443 4.470 -0.000 0.000 0.307 12 S C -0.415 174.126 174.600 -0.098 0.000 1.094 12 S CA -0.353 57.783 58.200 -0.106 0.000 1.070 12 S CB 1.934 65.088 63.200 -0.078 0.000 1.019 12 S HN 0.817 nan 8.310 nan 0.000 0.480 13 A N 1.979 124.736 122.820 -0.105 0.000 2.605 13 A HA 0.749 5.069 4.320 -0.000 0.000 0.294 13 A C -0.090 177.446 177.584 -0.079 0.000 1.062 13 A CA -0.795 51.190 52.037 -0.087 0.000 0.682 13 A CB 0.748 19.690 19.000 -0.097 0.000 1.278 13 A HN 0.836 nan 8.150 nan 0.000 0.410 14 S N -0.152 115.512 115.700 -0.060 0.000 2.632 14 S HA 0.640 5.110 4.470 -0.000 0.000 0.267 14 S C 0.143 174.716 174.600 -0.044 0.000 1.193 14 S CA -0.381 57.791 58.200 -0.046 0.000 1.003 14 S CB 0.493 63.672 63.200 -0.035 0.000 1.073 14 S HN 1.279 nan 8.310 nan 0.000 0.553 15 V N 1.112 121.008 119.914 -0.030 0.000 2.455 15 V HA 0.588 4.708 4.120 -0.000 0.000 0.273 15 V C 1.226 177.300 176.094 -0.033 0.000 1.045 15 V CA 0.722 63.006 62.300 -0.026 0.000 0.976 15 V CB -0.390 31.427 31.823 -0.010 0.000 0.993 15 V HN 1.408 nan 8.190 nan 0.000 0.475 16 G N 3.961 112.735 108.800 -0.043 0.000 2.164 16 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.154 16 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.154 16 G C -0.428 174.437 174.900 -0.058 0.000 1.014 16 G CA -0.419 44.652 45.100 -0.048 0.000 0.683 16 G HN 0.680 nan 8.290 nan 0.000 0.500 17 D N -0.275 120.085 120.400 -0.067 0.000 2.163 17 D HA 0.576 5.216 4.640 -0.000 0.000 0.248 17 D C 0.465 176.711 176.300 -0.090 0.000 1.035 17 D CA -0.597 53.360 54.000 -0.073 0.000 0.872 17 D CB 1.098 41.854 40.800 -0.073 0.000 1.183 17 D HN 0.256 nan 8.370 nan 0.000 0.445 18 R N 1.678 122.127 120.500 -0.085 0.000 2.309 18 R HA 0.283 4.623 4.340 -0.000 0.000 0.331 18 R C -1.333 174.904 176.300 -0.105 0.000 1.116 18 R CA -0.257 55.785 56.100 -0.096 0.000 0.970 18 R CB -0.197 30.056 30.300 -0.077 0.000 1.024 18 R HN 0.191 nan 8.270 nan 0.000 0.472 19 V N 4.892 124.725 119.914 -0.134 0.000 2.461 19 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 19 V C -0.005 175.998 176.094 -0.151 0.000 1.047 19 V CA -0.235 61.972 62.300 -0.155 0.000 0.955 19 V CB 1.625 33.320 31.823 -0.214 0.000 0.988 19 V HN 0.820 nan 8.190 nan 0.000 0.471 20 T N 6.545 121.024 114.554 -0.125 0.000 2.977 20 T HA 0.549 4.899 4.350 -0.000 0.000 0.346 20 T C -0.190 174.451 174.700 -0.098 0.000 1.140 20 T CA -0.112 61.925 62.100 -0.105 0.000 1.040 20 T CB 0.186 69.015 68.868 -0.064 0.000 1.046 20 T HN 0.359 nan 8.240 nan 0.000 0.494 21 I N 3.411 123.893 120.570 -0.148 0.000 2.396 21 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 21 I C 0.477 176.613 176.117 0.031 0.000 0.999 21 I CA -0.570 60.673 61.300 -0.094 0.000 1.310 21 I CB 1.363 39.256 38.000 -0.178 0.000 1.404 21 I HN 0.527 nan 8.210 nan 0.000 0.496 22 T N 2.305 116.941 114.554 0.137 0.000 2.847 22 T HA 0.449 4.799 4.350 -0.000 0.000 0.291 22 T C -0.733 174.132 174.700 0.276 0.000 0.998 22 T CA -0.739 61.486 62.100 0.209 0.000 0.967 22 T CB 1.139 70.078 68.868 0.117 0.000 0.954 22 T HN 0.717 nan 8.240 nan 0.000 0.441 23 c N 4.554 123.383 118.600 0.382 0.000 2.441 23 c HA 0.846 5.416 4.570 -0.000 0.000 0.318 23 c C -0.386 173.874 174.090 0.283 0.000 1.222 23 c CA -0.575 55.936 56.329 0.303 0.000 1.474 23 c CB 0.795 43.472 42.510 0.278 0.000 2.125 23 c HN 1.139 nan 8.230 nan 0.000 0.479 24 R N 3.184 123.798 120.500 0.190 0.000 2.807 24 R HA 0.822 5.162 4.340 -0.000 0.000 0.276 24 R C -0.417 175.960 176.300 0.128 0.000 0.979 24 R CA -0.238 55.971 56.100 0.182 0.000 0.928 24 R CB 2.207 32.576 30.300 0.114 0.000 1.191 24 R HN 0.990 nan 8.270 nan 0.000 0.471 25 A N 0.249 123.145 122.820 0.126 0.000 2.309 25 A HA 0.360 4.680 4.320 -0.000 0.000 0.317 25 A C 0.629 178.238 177.584 0.041 0.000 1.134 25 A CA -0.488 51.589 52.037 0.066 0.000 0.866 25 A CB 1.280 20.313 19.000 0.055 0.000 1.329 25 A HN 0.830 nan 8.150 nan 0.000 0.477 26 S N -0.638 115.075 115.700 0.021 0.000 2.453 26 S HA 0.038 4.508 4.470 -0.000 0.000 0.231 26 S C 0.486 175.085 174.600 -0.001 0.000 1.005 26 S CA 0.988 59.196 58.200 0.013 0.000 0.949 26 S CB -0.396 62.811 63.200 0.013 0.000 0.774 26 S HN 0.867 nan 8.310 nan 0.000 0.510 27 Q N 1.033 120.822 119.800 -0.019 0.000 2.281 27 Q HA 0.429 4.769 4.340 -0.000 0.000 0.263 27 Q C -1.128 174.810 176.000 -0.103 0.000 0.989 27 Q CA -0.736 55.038 55.803 -0.048 0.000 0.852 27 Q CB 1.242 29.952 28.738 -0.045 0.000 1.337 27 Q HN 0.171 nan 8.270 nan 0.000 0.418 28 S N 2.977 118.622 115.700 -0.093 0.000 3.897 28 S HA -0.094 4.376 4.470 -0.000 0.000 0.466 28 S C 0.679 175.082 174.600 -0.328 0.000 1.095 28 S CA 0.324 58.449 58.200 -0.126 0.000 1.179 28 S CB -0.970 62.176 63.200 -0.090 0.000 0.777 28 S HN 0.735 nan 8.310 nan 0.000 0.521 29 I N 0.487 120.872 120.570 -0.308 0.000 3.555 29 I HA 0.278 4.448 4.170 -0.000 0.000 0.343 29 I C 1.016 176.984 176.117 -0.247 0.000 1.426 29 I CA -0.262 60.628 61.300 -0.683 0.000 1.157 29 I CB -1.024 36.802 38.000 -0.289 0.000 1.526 29 I HN 0.918 nan 8.210 nan 0.000 0.461 30 S N 2.901 118.523 115.700 -0.131 0.000 4.158 30 S HA -0.418 4.052 4.470 -0.000 0.000 0.538 30 S C 1.003 175.737 174.600 0.224 0.000 1.651 30 S CA 1.967 60.265 58.200 0.164 0.000 4.023 30 S CB -1.991 61.468 63.200 0.430 0.000 1.272 30 S HN 1.580 nan 8.310 nan 0.000 0.455 31 S N -1.374 114.515 115.700 0.315 0.000 2.779 31 S HA 0.385 4.855 4.470 -0.000 0.000 0.235 31 S C -0.734 173.939 174.600 0.120 0.000 0.764 31 S CA -0.394 57.964 58.200 0.264 0.000 1.050 31 S CB -0.493 62.822 63.200 0.191 0.000 1.485 31 S HN 0.691 nan 8.310 nan 0.000 0.485 32 Y N 2.189 122.537 120.300 0.081 0.000 2.532 32 Y HA 0.608 5.158 4.550 -0.000 0.000 0.337 32 Y C 0.018 175.834 175.900 -0.139 0.000 1.274 32 Y CA -0.589 57.514 58.100 0.006 0.000 1.817 32 Y CB 0.028 38.558 38.460 0.117 0.000 1.769 32 Y HN 0.608 nan 8.280 nan 0.000 0.447 33 L N 2.440 123.564 121.223 -0.165 0.000 2.431 33 L HA 0.635 4.975 4.340 -0.000 0.000 0.266 33 L C -1.472 175.207 176.870 -0.318 0.000 0.978 33 L CA -0.568 54.035 54.840 -0.395 0.000 0.822 33 L CB 1.573 43.066 42.059 -0.943 0.000 1.310 33 L HN 0.198 nan 8.230 nan 0.000 0.409 34 N N 3.023 121.496 118.700 -0.378 0.000 2.362 34 N HA 0.569 5.309 4.740 -0.000 0.000 0.299 34 N C -1.991 173.276 175.510 -0.404 0.000 1.170 34 N CA -0.176 52.729 53.050 -0.241 0.000 0.825 34 N CB 1.573 40.020 38.487 -0.066 0.000 1.299 34 N HN 0.589 nan 8.380 nan 0.000 0.502 35 W N 0.893 122.178 121.300 -0.024 0.000 2.687 35 W HA 0.383 5.043 4.660 -0.000 0.000 0.328 35 W C -0.777 175.711 176.519 -0.051 0.000 1.012 35 W CA -0.542 56.835 57.345 0.052 0.000 1.262 35 W CB 0.830 30.311 29.460 0.035 0.000 1.331 35 W HN 0.407 nan 8.180 nan 0.000 0.433 36 Y N 1.066 121.545 120.300 0.299 0.000 2.565 36 Y HA 0.452 5.002 4.550 -0.000 0.000 0.325 36 Y C 0.203 176.162 175.900 0.098 0.000 1.221 36 Y CA -0.816 57.378 58.100 0.156 0.000 1.316 36 Y CB 1.476 40.034 38.460 0.162 0.000 1.404 36 Y HN 0.229 nan 8.280 nan 0.000 0.527 37 Q N 1.145 121.024 119.800 0.133 0.000 2.310 37 Q HA 0.271 4.611 4.340 -0.000 0.000 0.270 37 Q C -1.473 174.543 176.000 0.027 0.000 1.025 37 Q CA -0.646 55.096 55.803 -0.103 0.000 0.772 37 Q CB 1.236 29.778 28.738 -0.328 0.000 1.253 37 Q HN 0.582 nan 8.270 nan 0.000 0.450 38 Q N 3.751 123.609 119.800 0.098 0.000 2.563 38 Q HA 0.210 4.550 4.340 -0.000 0.000 0.232 38 Q C -0.900 175.164 176.000 0.106 0.000 1.106 38 Q CA -0.394 55.499 55.803 0.151 0.000 0.913 38 Q CB 0.795 29.727 28.738 0.322 0.000 1.175 38 Q HN 0.376 nan 8.270 nan 0.000 0.540 39 K N 3.135 123.564 120.400 0.049 0.000 2.447 39 K HA 0.121 4.441 4.320 -0.000 0.000 0.281 39 K C -2.324 174.309 176.600 0.055 0.000 1.031 39 K CA -1.436 54.886 56.287 0.059 0.000 1.019 39 K CB -0.099 32.418 32.500 0.027 0.000 0.918 39 K HN 0.292 nan 8.250 nan 0.000 0.476 40 P HA -0.246 nan 4.420 nan 0.000 0.264 40 P C 1.001 178.302 177.300 0.001 0.000 1.139 40 P CA 1.525 64.639 63.100 0.023 0.000 0.754 40 P CB 0.194 31.869 31.700 -0.043 0.000 0.737 41 G N 2.166 110.970 108.800 0.006 0.000 2.990 41 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.225 41 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.225 41 G C 0.446 175.342 174.900 -0.007 0.000 1.304 41 G CA 0.826 45.922 45.100 -0.007 0.000 0.816 41 G HN 0.705 nan 8.290 nan 0.000 0.528 42 K N 1.706 122.104 120.400 -0.004 0.000 2.180 42 K HA 0.697 5.017 4.320 -0.000 0.000 0.251 42 K C 1.162 177.762 176.600 -0.000 0.000 1.014 42 K CA 0.454 56.740 56.287 -0.003 0.000 0.913 42 K CB 0.696 33.196 32.500 -0.000 0.000 1.008 42 K HN 0.800 nan 8.250 nan 0.000 0.490 43 A N 2.416 125.232 122.820 -0.006 0.000 2.372 43 A HA 0.430 4.750 4.320 -0.000 0.000 0.271 43 A C -2.235 175.349 177.584 -0.000 0.000 1.470 43 A CA -0.692 51.334 52.037 -0.020 0.000 0.827 43 A CB -0.574 18.411 19.000 -0.025 0.000 1.405 43 A HN 0.654 nan 8.150 nan 0.000 0.536 44 P HA 0.635 nan 4.420 nan 0.000 0.285 44 P C -1.425 176.003 177.300 0.213 0.000 1.280 44 P CA -0.590 62.555 63.100 0.074 0.000 0.862 44 P CB 1.188 32.854 31.700 -0.055 0.000 1.153 45 K N 0.404 121.022 120.400 0.363 0.000 2.542 45 K HA 0.396 4.716 4.320 -0.000 0.000 0.259 45 K C -0.879 175.703 176.600 -0.031 0.000 0.932 45 K CA -0.847 55.591 56.287 0.252 0.000 0.820 45 K CB 1.476 34.009 32.500 0.054 0.000 1.345 45 K HN 0.258 nan 8.250 nan 0.000 0.432 46 L N 4.716 125.686 121.223 -0.423 0.000 2.615 46 L HA -0.009 4.331 4.340 -0.000 0.000 0.271 46 L C 1.106 177.724 176.870 -0.419 0.000 1.183 46 L CA 0.778 55.188 54.840 -0.718 0.000 0.933 46 L CB -0.760 40.936 42.059 -0.605 0.000 1.199 46 L HN 0.711 nan 8.230 nan 0.000 0.487 47 L N 4.524 125.533 121.223 -0.356 0.000 2.035 47 L HA 0.165 4.505 4.340 -0.000 0.000 0.207 47 L C 0.850 177.527 176.870 -0.322 0.000 1.173 47 L CA 0.545 55.156 54.840 -0.381 0.000 0.852 47 L CB 0.058 41.838 42.059 -0.465 0.000 0.946 47 L HN 0.407 nan 8.230 nan 0.000 0.483 48 I N -0.086 120.413 120.570 -0.119 0.000 2.396 48 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 48 I C -0.787 175.412 176.117 0.137 0.000 0.999 48 I CA -0.471 60.850 61.300 0.034 0.000 1.310 48 I CB 1.161 39.296 38.000 0.226 0.000 1.404 48 I HN 0.205 nan 8.210 nan 0.000 0.496 49 Y N 4.155 124.446 120.300 -0.016 0.000 2.715 49 Y HA 0.689 5.239 4.550 -0.000 0.000 0.331 49 Y C -0.034 175.835 175.900 -0.050 0.000 1.197 49 Y CA -3.173 54.887 58.100 -0.067 0.000 1.079 49 Y CB 0.219 38.597 38.460 -0.137 0.000 1.298 49 Y HN 0.695 nan 8.280 nan 0.000 0.477 50 A N 0.996 123.713 122.820 -0.173 0.000 1.804 50 A HA 0.232 4.552 4.320 -0.000 0.000 0.242 50 A C 1.498 179.056 177.584 -0.043 0.000 1.229 50 A CA 3.040 54.930 52.037 -0.244 0.000 0.751 50 A CB -1.958 16.757 19.000 -0.475 0.000 1.169 50 A HN 2.732 nan 8.150 nan 0.000 0.290 51 A N -0.987 121.861 122.820 0.046 0.000 1.347 51 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 51 A C 1.912 179.647 177.584 0.251 0.000 0.455 51 A CA 2.194 54.343 52.037 0.186 0.000 1.100 51 A CB -1.996 17.102 19.000 0.164 0.000 1.467 51 A HN 2.678 nan 8.150 nan 0.000 0.721 52 S N -2.307 113.515 115.700 0.204 0.000 2.671 52 S HA 0.470 4.940 4.470 -0.000 0.000 0.231 52 S C 0.048 174.756 174.600 0.179 0.000 0.882 52 S CA 1.320 59.639 58.200 0.200 0.000 1.476 52 S CB -0.591 62.705 63.200 0.160 0.000 1.257 52 S HN 2.049 nan 8.310 nan 0.000 0.633 53 S N 2.108 117.937 115.700 0.216 0.000 2.474 53 S HA 0.625 5.095 4.470 -0.000 0.000 0.276 53 S C 0.086 174.836 174.600 0.251 0.000 1.227 53 S CA -0.552 57.797 58.200 0.248 0.000 1.050 53 S CB 0.260 63.623 63.200 0.272 0.000 0.939 53 S HN 0.485 nan 8.310 nan 0.000 0.490 54 L N 4.488 125.777 121.223 0.111 0.000 2.540 54 L HA 0.519 4.859 4.340 -0.000 0.000 0.215 54 L C -0.109 176.673 176.870 -0.146 0.000 1.204 54 L CA 0.344 55.174 54.840 -0.017 0.000 0.841 54 L CB 0.488 42.562 42.059 0.025 0.000 1.420 54 L HN 0.565 nan 8.230 nan 0.000 0.519 55 Q N 0.235 119.923 119.800 -0.187 0.000 2.284 55 Q HA 0.325 4.665 4.340 -0.000 0.000 0.269 55 Q C -1.365 174.558 176.000 -0.129 0.000 1.026 55 Q CA -0.508 55.143 55.803 -0.254 0.000 0.831 55 Q CB 2.045 30.532 28.738 -0.419 0.000 1.322 55 Q HN 0.684 nan 8.270 nan 0.000 0.419 56 S N 0.256 115.902 115.700 -0.089 0.000 2.533 56 S HA 0.503 4.973 4.470 -0.000 0.000 0.282 56 S C 1.095 175.661 174.600 -0.058 0.000 1.304 56 S CA 0.685 58.856 58.200 -0.049 0.000 1.063 56 S CB 0.799 63.982 63.200 -0.028 0.000 0.881 56 S HN 0.952 nan 8.310 nan 0.000 0.493 57 G N 1.296 110.074 108.800 -0.036 0.000 2.391 57 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.204 57 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.204 57 G C -0.071 174.814 174.900 -0.025 0.000 1.012 57 G CA -0.067 45.013 45.100 -0.034 0.000 0.651 57 G HN 1.219 nan 8.290 nan 0.000 0.494 58 V N 3.244 123.137 119.914 -0.035 0.000 2.495 58 V HA 0.807 4.926 4.120 -0.000 0.000 0.298 58 V C -1.983 174.166 176.094 0.092 0.000 1.031 58 V CA -1.768 60.525 62.300 -0.012 0.000 0.871 58 V CB 1.815 33.552 31.823 -0.143 0.000 0.988 58 V HN 0.227 nan 8.190 nan 0.000 0.432 59 P HA 0.116 nan 4.420 nan 0.000 0.270 59 P C 0.048 177.539 177.300 0.318 0.000 1.227 59 P CA 0.098 63.328 63.100 0.217 0.000 0.788 59 P CB 0.696 32.522 31.700 0.209 0.000 0.926 60 S N -0.028 115.763 115.700 0.150 0.000 2.506 60 S HA 0.082 4.552 4.470 -0.000 0.000 0.245 60 S C 0.919 175.506 174.600 -0.022 0.000 1.088 60 S CA -0.748 57.531 58.200 0.131 0.000 1.099 60 S CB -0.483 62.759 63.200 0.069 0.000 0.805 60 S HN 0.486 nan 8.310 nan 0.000 0.461 61 R N 0.826 121.169 120.500 -0.262 0.000 2.555 61 R HA 0.255 4.595 4.340 -0.000 0.000 0.272 61 R C -1.295 174.626 176.300 -0.632 0.000 1.089 61 R CA -0.403 55.436 56.100 -0.434 0.000 1.126 61 R CB -1.120 28.931 30.300 -0.414 0.000 1.250 61 R HN 0.451 nan 8.270 nan 0.000 0.551 62 F N 0.795 120.734 119.950 -0.017 0.000 2.347 62 F HA 0.351 4.878 4.527 -0.000 0.000 0.366 62 F C 0.007 175.792 175.800 -0.025 0.000 1.107 62 F CA -0.863 57.118 58.000 -0.031 0.000 1.058 62 F CB 1.924 40.913 39.000 -0.020 0.000 1.236 62 F HN -0.114 nan 8.300 nan 0.000 0.456 63 S N 1.948 117.704 115.700 0.093 0.000 2.442 63 S HA 0.704 5.174 4.470 -0.000 0.000 0.297 63 S C 0.222 174.870 174.600 0.080 0.000 1.131 63 S CA -0.829 57.417 58.200 0.077 0.000 1.092 63 S CB 1.460 64.679 63.200 0.032 0.000 0.998 63 S HN 0.804 nan 8.310 nan 0.000 0.478 64 G N 1.503 110.380 108.800 0.128 0.000 2.415 64 G HA2 0.641 4.601 3.960 -0.000 0.000 0.327 64 G HA3 0.641 4.601 3.960 -0.000 0.000 0.327 64 G C -0.706 174.322 174.900 0.213 0.000 1.182 64 G CA -0.686 44.533 45.100 0.198 0.000 0.924 64 G HN 0.811 nan 8.290 nan 0.000 0.470 65 S N 0.106 115.965 115.700 0.265 0.000 2.537 65 S HA 0.914 5.384 4.470 -0.000 0.000 0.271 65 S C -0.195 174.518 174.600 0.188 0.000 1.148 65 S CA 0.004 58.319 58.200 0.192 0.000 0.868 65 S CB 1.675 64.936 63.200 0.103 0.000 1.115 65 S HN 2.614 nan 8.310 nan 0.000 0.461 66 G N 0.850 109.690 108.800 0.068 0.000 2.515 66 G HA2 0.426 4.386 3.960 -0.000 0.000 0.686 66 G HA3 0.426 4.386 3.960 -0.000 0.000 0.686 66 G C -0.582 174.160 174.900 -0.264 0.000 1.274 66 G CA -0.251 44.751 45.100 -0.163 0.000 0.874 66 G HN 2.190 nan 8.290 nan 0.000 0.631 67 S N -0.551 114.932 115.700 -0.362 0.000 2.661 67 S HA 1.029 5.499 4.470 -0.000 0.000 0.285 67 S C 1.078 175.511 174.600 -0.279 0.000 1.138 67 S CA 0.593 58.663 58.200 -0.218 0.000 0.855 67 S CB 1.645 64.838 63.200 -0.011 0.000 1.136 67 S HN 2.988 nan 8.310 nan 0.000 0.484 68 G N 1.153 109.926 108.800 -0.046 0.000 3.487 68 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.295 68 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.295 68 G C 0.777 175.682 174.900 0.009 0.000 1.454 68 G CA 0.797 45.872 45.100 -0.041 0.000 1.039 68 G HN 1.406 nan 8.290 nan 0.000 0.624 69 T N 0.004 114.509 114.554 -0.081 0.000 3.018 69 T HA 0.374 4.724 4.350 -0.000 0.000 0.246 69 T C 0.412 175.103 174.700 -0.015 0.000 1.026 69 T CA 1.085 63.192 62.100 0.011 0.000 1.081 69 T CB 0.467 69.329 68.868 -0.010 0.000 0.970 69 T HN 0.588 nan 8.240 nan 0.000 0.475 70 D N -0.019 120.194 120.400 -0.311 0.000 2.192 70 D HA 0.565 5.205 4.640 -0.000 0.000 0.246 70 D C -1.482 174.458 176.300 -0.600 0.000 1.042 70 D CA -0.535 53.310 54.000 -0.259 0.000 0.847 70 D CB 0.900 41.615 40.800 -0.141 0.000 1.186 70 D HN 0.018 nan 8.370 nan 0.000 0.461 71 F N 1.107 121.126 119.950 0.114 0.000 2.581 71 F HA 0.440 4.967 4.527 -0.000 0.000 0.311 71 F C -0.396 175.566 175.800 0.270 0.000 1.113 71 F CA -0.702 57.414 58.000 0.194 0.000 0.935 71 F CB 2.822 41.944 39.000 0.203 0.000 1.232 71 F HN 0.095 nan 8.300 nan 0.000 0.445 72 T N 3.834 118.668 114.554 0.467 0.000 3.089 72 T HA 0.285 4.635 4.350 -0.000 0.000 0.340 72 T C -0.852 173.934 174.700 0.143 0.000 1.008 72 T CA -0.480 61.781 62.100 0.269 0.000 1.096 72 T CB 0.778 69.719 68.868 0.121 0.000 1.024 72 T HN 0.469 nan 8.240 nan 0.000 0.477 73 L N 2.961 124.111 121.223 -0.121 0.000 2.514 73 L HA 0.542 4.882 4.340 -0.000 0.000 0.280 73 L C -0.273 176.430 176.870 -0.279 0.000 1.223 73 L CA 1.252 55.748 54.840 -0.574 0.000 0.864 73 L CB 0.380 41.472 42.059 -1.612 0.000 1.118 73 L HN 0.617 nan 8.230 nan 0.000 0.494 74 T N 6.476 120.925 114.554 -0.176 0.000 3.335 74 T HA 0.457 4.807 4.350 -0.000 0.000 0.321 74 T C -0.510 174.126 174.700 -0.107 0.000 0.960 74 T CA -0.164 61.867 62.100 -0.116 0.000 1.034 74 T CB 0.342 69.171 68.868 -0.064 0.000 1.040 74 T HN 0.470 nan 8.240 nan 0.000 0.454 75 I N 3.245 123.723 120.570 -0.155 0.000 2.307 75 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 75 I C 1.671 177.652 176.117 -0.226 0.000 1.054 75 I CA -0.381 60.773 61.300 -0.242 0.000 1.218 75 I CB 1.356 39.229 38.000 -0.212 0.000 1.398 75 I HN 0.704 nan 8.210 nan 0.000 0.475 76 S N 2.317 117.874 115.700 -0.238 0.000 2.423 76 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 76 S C 0.921 175.432 174.600 -0.149 0.000 1.014 76 S CA 0.362 58.464 58.200 -0.164 0.000 0.965 76 S CB 0.008 63.126 63.200 -0.136 0.000 0.785 76 S HN 0.522 nan 8.310 nan 0.000 0.495 77 S N 1.375 116.965 115.700 -0.182 0.000 2.293 77 S HA 0.437 4.907 4.470 -0.000 0.000 0.154 77 S C -0.702 173.819 174.600 -0.132 0.000 1.602 77 S CA -0.720 57.400 58.200 -0.133 0.000 1.260 77 S CB 0.686 63.817 63.200 -0.114 0.000 1.270 77 S HN 0.441 nan 8.310 nan 0.000 0.416 78 L N 3.167 124.321 121.223 -0.115 0.000 2.529 78 L HA 0.143 4.483 4.340 -0.000 0.000 0.287 78 L C 0.320 177.164 176.870 -0.044 0.000 1.241 78 L CA 1.575 56.367 54.840 -0.081 0.000 0.857 78 L CB 0.337 42.348 42.059 -0.080 0.000 1.113 78 L HN 0.605 nan 8.230 nan 0.000 0.504 79 Q N 4.361 124.159 119.800 -0.003 0.000 3.019 79 Q HA 0.422 4.762 4.340 -0.000 0.000 0.337 79 Q C -2.074 173.961 176.000 0.059 0.000 0.900 79 Q CA -1.405 54.409 55.803 0.018 0.000 0.800 79 Q CB 1.122 29.867 28.738 0.012 0.000 1.437 79 Q HN 0.358 nan 8.270 nan 0.000 0.505 80 P HA -0.326 nan 4.420 nan 0.000 0.207 80 P C 0.618 178.005 177.300 0.145 0.000 0.926 80 P CA 2.105 65.263 63.100 0.098 0.000 0.982 80 P CB -0.273 31.472 31.700 0.075 0.000 0.686 81 E N -0.277 120.000 120.200 0.128 0.000 2.804 81 E HA -0.323 4.027 4.350 -0.000 0.000 0.249 81 E C 0.855 177.578 176.600 0.206 0.000 1.029 81 E CA 2.397 58.882 56.400 0.142 0.000 1.625 81 E CB -2.150 27.624 29.700 0.124 0.000 1.500 81 E HN 0.344 nan 8.360 nan 0.000 0.428 82 D N 0.478 121.020 120.400 0.237 0.000 2.324 82 D HA 0.072 4.712 4.640 -0.000 0.000 0.235 82 D C -0.037 176.486 176.300 0.371 0.000 1.095 82 D CA 0.028 54.236 54.000 0.346 0.000 0.871 82 D CB -0.718 40.275 40.800 0.320 0.000 0.906 82 D HN 0.209 nan 8.370 nan 0.000 0.522 83 F N 1.728 121.774 119.950 0.161 0.000 2.502 83 F HA 0.256 4.783 4.527 -0.000 0.000 0.361 83 F C 0.579 176.475 175.800 0.161 0.000 1.157 83 F CA -0.173 57.908 58.000 0.136 0.000 1.096 83 F CB 0.008 39.057 39.000 0.083 0.000 1.141 83 F HN -0.003 nan 8.300 nan 0.000 0.579 84 A N 3.025 126.172 122.820 0.545 0.000 2.395 84 A HA 0.434 4.754 4.320 -0.000 0.000 0.296 84 A C -0.987 176.887 177.584 0.482 0.000 0.983 84 A CA -0.927 51.369 52.037 0.432 0.000 0.581 84 A CB 0.388 19.519 19.000 0.217 0.000 1.426 84 A HN 0.342 nan 8.150 nan 0.000 0.503 85 T N 1.073 115.829 114.554 0.338 0.000 2.824 85 T HA 0.660 5.010 4.350 -0.000 0.000 0.280 85 T C -1.496 173.421 174.700 0.361 0.000 0.995 85 T CA 0.169 62.458 62.100 0.315 0.000 1.009 85 T CB 0.464 69.402 68.868 0.116 0.000 0.955 85 T HN 0.416 nan 8.240 nan 0.000 0.452 86 Y N 1.790 122.135 120.300 0.075 0.000 2.331 86 Y HA 0.525 5.075 4.550 -0.000 0.000 0.334 86 Y C -0.754 175.357 175.900 0.352 0.000 0.960 86 Y CA -1.803 56.453 58.100 0.260 0.000 1.130 86 Y CB 0.831 39.385 38.460 0.156 0.000 1.164 86 Y HN 0.564 nan 8.280 nan 0.000 0.458 87 Y N 1.657 122.310 120.300 0.589 0.000 2.364 87 Y HA 0.506 5.056 4.550 -0.000 0.000 0.340 87 Y C 0.425 176.490 175.900 0.275 0.000 0.975 87 Y CA -1.670 56.719 58.100 0.481 0.000 1.089 87 Y CB 1.181 39.901 38.460 0.433 0.000 1.192 87 Y HN 0.757 nan 8.280 nan 0.000 0.454 88 c N 2.509 121.041 118.600 -0.113 0.000 2.604 88 c HA 0.700 5.270 4.570 -0.000 0.000 0.396 88 c C -0.190 173.661 174.090 -0.399 0.000 1.282 88 c CA -0.451 55.359 56.329 -0.864 0.000 2.292 88 c CB 0.846 42.534 42.510 -1.370 0.000 2.633 88 c HN 0.881 nan 8.230 nan 0.000 0.620 89 Q N 1.283 120.755 119.800 -0.546 0.000 2.462 89 Q HA 0.554 4.894 4.340 -0.000 0.000 0.285 89 Q C -1.678 174.049 176.000 -0.455 0.000 1.035 89 Q CA -0.162 55.249 55.803 -0.654 0.000 0.799 89 Q CB 2.521 30.680 28.738 -0.965 0.000 1.452 89 Q HN 1.001 nan 8.270 nan 0.000 0.404 90 Q N -0.329 119.263 119.800 -0.347 0.000 2.413 90 Q HA 0.606 4.946 4.340 -0.000 0.000 0.276 90 Q C -0.836 175.111 176.000 -0.089 0.000 1.099 90 Q CA -0.608 55.080 55.803 -0.191 0.000 0.814 90 Q CB 2.066 30.719 28.738 -0.142 0.000 1.379 90 Q HN 0.427 nan 8.270 nan 0.000 0.436 91 S N 0.371 116.090 115.700 0.032 0.000 2.780 91 S HA 0.131 4.601 4.470 -0.000 0.000 0.248 91 S C 0.133 174.757 174.600 0.039 0.000 1.036 91 S CA -0.346 57.897 58.200 0.071 0.000 1.061 91 S CB -0.135 63.153 63.200 0.147 0.000 1.037 91 S HN 0.676 nan 8.310 nan 0.000 0.584 92 Y N 2.847 123.076 120.300 -0.118 0.000 2.089 92 Y HA 0.105 4.655 4.550 -0.000 0.000 0.282 92 Y C 0.989 176.701 175.900 -0.313 0.000 1.139 92 Y CA 1.783 59.660 58.100 -0.372 0.000 1.123 92 Y CB -0.085 38.257 38.460 -0.197 0.000 0.980 92 Y HN 0.393 nan 8.280 nan 0.000 0.493 93 S N -0.176 115.496 115.700 -0.048 0.000 2.571 93 S HA 0.416 4.886 4.470 -0.000 0.000 0.284 93 S C -0.623 173.949 174.600 -0.046 0.000 1.128 93 S CA -0.363 57.777 58.200 -0.100 0.000 0.970 93 S CB 1.043 64.231 63.200 -0.020 0.000 1.039 93 S HN 0.388 nan 8.310 nan 0.000 0.485 94 T N 1.737 116.253 114.554 -0.065 0.000 2.884 94 T HA 0.465 4.815 4.350 -0.000 0.000 0.298 94 T C -2.101 172.588 174.700 -0.019 0.000 0.998 94 T CA -1.172 60.907 62.100 -0.035 0.000 1.124 94 T CB -0.012 68.833 68.868 -0.038 0.000 0.931 94 T HN 0.631 nan 8.240 nan 0.000 0.531 95 P HA 0.135 nan 4.420 nan 0.000 0.259 95 P C -0.530 176.777 177.300 0.011 0.000 1.635 95 P CA -0.604 62.500 63.100 0.007 0.000 1.199 95 P CB -0.426 31.284 31.700 0.017 0.000 1.850 96 N N 1.642 120.338 118.700 -0.008 0.000 2.524 96 N HA -0.137 4.603 4.740 -0.000 0.000 0.329 96 N C 0.441 175.937 175.510 -0.023 0.000 1.153 96 N CA 1.109 54.140 53.050 -0.032 0.000 0.804 96 N CB -0.367 38.095 38.487 -0.042 0.000 1.031 96 N HN 0.529 nan 8.380 nan 0.000 0.574 97 T N -0.814 113.722 114.554 -0.030 0.000 2.922 97 T HA 0.605 4.955 4.350 -0.000 0.000 0.285 97 T C 0.236 174.910 174.700 -0.044 0.000 1.005 97 T CA -0.715 61.404 62.100 0.031 0.000 1.061 97 T CB 0.809 69.703 68.868 0.042 0.000 1.007 97 T HN 0.138 nan 8.240 nan 0.000 0.502 98 F N 0.553 120.483 119.950 -0.034 0.000 2.397 98 F HA 0.607 5.134 4.527 -0.000 0.000 0.331 98 F C 1.403 177.215 175.800 0.020 0.000 1.090 98 F CA -0.276 57.713 58.000 -0.018 0.000 1.065 98 F CB 1.027 40.019 39.000 -0.013 0.000 1.184 98 F HN 0.983 nan 8.300 nan 0.000 0.499 99 G N 0.641 109.560 108.800 0.198 0.000 2.631 99 G HA2 0.233 4.193 3.960 -0.000 0.000 0.271 99 G HA3 0.233 4.193 3.960 -0.000 0.000 0.271 99 G C 0.068 175.159 174.900 0.319 0.000 1.302 99 G CA -0.457 44.757 45.100 0.190 0.000 1.002 99 G HN 0.742 nan 8.290 nan 0.000 0.519 100 Q N -0.735 119.196 119.800 0.219 0.000 2.219 100 Q HA 0.408 4.748 4.340 -0.000 0.000 0.209 100 Q C 0.871 176.888 176.000 0.028 0.000 0.854 100 Q CA 0.093 56.013 55.803 0.194 0.000 0.960 100 Q CB 0.626 29.438 28.738 0.123 0.000 1.116 100 Q HN 1.310 nan 8.270 nan 0.000 0.500 101 G N 0.973 109.710 108.800 -0.105 0.000 2.746 101 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.685 101 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.685 101 G C -0.594 174.197 174.900 -0.182 0.000 1.350 101 G CA -0.356 44.425 45.100 -0.532 0.000 0.837 101 G HN 0.185 nan 8.290 nan 0.000 0.564 102 T N 0.301 114.777 114.554 -0.130 0.000 2.896 102 T HA 0.666 5.016 4.350 -0.000 0.000 0.297 102 T C -0.344 174.354 174.700 -0.002 0.000 1.108 102 T CA -0.906 61.168 62.100 -0.044 0.000 1.004 102 T CB 2.112 70.962 68.868 -0.030 0.000 1.159 102 T HN 0.635 nan 8.240 nan 0.000 0.499 103 K N 1.515 121.916 120.400 0.003 0.000 2.253 103 K HA 0.564 4.884 4.320 -0.000 0.000 0.277 103 K C -0.874 175.707 176.600 -0.031 0.000 1.053 103 K CA -0.545 55.766 56.287 0.041 0.000 0.892 103 K CB 1.126 33.651 32.500 0.041 0.000 1.102 103 K HN 0.288 nan 8.250 nan 0.000 0.469 104 V N 3.361 123.267 119.914 -0.013 0.000 2.368 104 V HA 0.150 4.270 4.120 -0.000 0.000 0.266 104 V C 0.027 175.956 176.094 -0.275 0.000 1.045 104 V CA -0.492 61.724 62.300 -0.141 0.000 0.899 104 V CB 0.826 32.517 31.823 -0.220 0.000 1.006 104 V HN 0.668 nan 8.190 nan 0.000 0.470 105 E N 4.840 124.837 120.200 -0.340 0.000 2.191 105 E HA 0.569 4.919 4.350 -0.000 0.000 0.274 105 E C -0.596 175.774 176.600 -0.382 0.000 0.948 105 E CA -0.509 55.568 56.400 -0.540 0.000 0.802 105 E CB 1.157 30.657 29.700 -0.333 0.000 1.137 105 E HN 0.467 nan 8.360 nan 0.000 0.397 106 I N 0.000 120.325 120.570 -0.409 0.000 2.984 106 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 106 I CA 0.000 61.194 61.300 -0.176 0.000 1.566 106 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494