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 1jqy_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.016 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 P HA 0.401 nan 4.420 nan 0.000 0.271 2 P C -0.111 177.196 177.300 0.012 0.000 1.233 2 P CA -0.029 63.081 63.100 0.017 0.000 0.789 2 P CB 0.476 32.192 31.700 0.027 0.000 0.951 3 Q N -0.931 118.873 119.800 0.006 0.000 2.214 3 Q HA 0.136 4.476 4.340 0.001 0.000 0.229 3 Q C 0.139 176.137 176.000 -0.002 0.000 0.835 3 Q CA 0.346 56.151 55.803 0.002 0.000 0.953 3 Q CB 0.738 29.476 28.738 -0.000 0.000 1.131 3 Q HN 0.734 nan 8.270 nan 0.000 0.501 4 T N -3.627 110.925 114.554 -0.003 0.000 2.868 4 T HA 0.367 4.718 4.350 0.001 0.000 0.306 4 T C 0.532 175.225 174.700 -0.012 0.000 1.224 4 T CA -0.795 61.299 62.100 -0.010 0.000 1.012 4 T CB 1.161 70.021 68.868 -0.014 0.000 1.221 4 T HN 0.065 nan 8.240 nan 0.000 0.499 5 I N 0.828 121.384 120.570 -0.023 0.000 2.315 5 I HA -0.118 4.053 4.170 0.001 0.000 0.248 5 I C 2.141 178.238 176.117 -0.034 0.000 1.117 5 I CA 1.620 62.899 61.300 -0.035 0.000 1.404 5 I CB -0.268 37.701 38.000 -0.052 0.000 1.071 5 I HN 0.870 nan 8.210 nan 0.000 0.419 6 T N 0.496 115.031 114.554 -0.032 0.000 2.652 6 T HA -0.284 4.066 4.350 0.001 0.000 0.267 6 T C 1.708 176.400 174.700 -0.013 0.000 1.039 6 T CA 1.996 64.079 62.100 -0.030 0.000 1.153 6 T CB -0.293 68.557 68.868 -0.030 0.000 0.863 6 T HN 0.507 nan 8.240 nan 0.000 0.428 7 E N 0.530 120.726 120.200 -0.006 0.000 2.085 7 E HA -0.151 4.199 4.350 0.001 0.000 0.194 7 E C 2.230 178.845 176.600 0.024 0.000 0.994 7 E CA 1.018 57.421 56.400 0.005 0.000 0.801 7 E CB -0.261 29.440 29.700 0.003 0.000 0.743 7 E HN 0.453 nan 8.360 nan 0.000 0.453 8 L N 0.269 121.510 121.223 0.031 0.000 1.994 8 L HA -0.198 4.142 4.340 0.001 0.000 0.208 8 L C 2.678 179.626 176.870 0.130 0.000 1.071 8 L CA 1.746 56.632 54.840 0.077 0.000 0.745 8 L CB -0.469 41.622 42.059 0.054 0.000 0.892 8 L HN 0.389 nan 8.230 nan 0.000 0.431 9 c N -0.459 118.170 118.600 0.048 0.000 2.411 9 c HA -0.149 4.421 4.570 0.001 0.000 0.279 9 c C 2.998 177.155 174.090 0.111 0.000 1.288 9 c CA 1.441 57.792 56.329 0.036 0.000 1.764 9 c CB -0.904 41.572 42.510 -0.057 0.000 1.974 9 c HN 0.660 nan 8.230 nan 0.000 0.498 10 S N 0.178 115.917 115.700 0.066 0.000 2.507 10 S HA -0.109 4.361 4.470 0.001 0.000 0.235 10 S C 1.420 176.043 174.600 0.037 0.000 0.988 10 S CA 0.929 59.155 58.200 0.043 0.000 0.944 10 S CB -0.392 62.816 63.200 0.013 0.000 0.762 10 S HN 0.736 nan 8.310 nan 0.000 0.526 11 E N -0.434 119.791 120.200 0.042 0.000 2.482 11 E HA 0.012 4.363 4.350 0.001 0.000 0.196 11 E C -0.626 175.785 176.600 -0.315 0.000 1.047 11 E CA 0.460 56.779 56.400 -0.135 0.000 0.869 11 E CB 0.167 29.744 29.700 -0.205 0.000 0.836 11 E HN 0.516 nan 8.360 nan 0.000 0.520 12 Y N 0.554 120.877 120.300 0.037 0.000 2.509 12 Y HA 0.319 4.869 4.550 0.001 0.000 0.341 12 Y C 0.383 176.337 175.900 0.090 0.000 1.038 12 Y CA -1.385 56.770 58.100 0.093 0.000 1.089 12 Y CB 1.007 39.553 38.460 0.144 0.000 1.241 12 Y HN -0.157 nan 8.280 nan 0.000 0.468 13 R N 0.836 121.496 120.500 0.266 0.000 2.532 13 R HA 0.452 4.792 4.340 0.001 0.000 0.272 13 R C -0.550 175.924 176.300 0.289 0.000 1.032 13 R CA -0.741 55.479 56.100 0.201 0.000 1.089 13 R CB 0.397 30.779 30.300 0.136 0.000 1.098 13 R HN 0.754 nan 8.270 nan 0.000 0.526 14 N N -0.686 118.143 118.700 0.215 0.000 2.758 14 N HA -0.170 4.570 4.740 0.001 0.000 0.248 14 N C -1.070 174.598 175.510 0.264 0.000 1.076 14 N CA 1.678 54.871 53.050 0.240 0.000 0.696 14 N CB -1.540 37.104 38.487 0.262 0.000 0.979 14 N HN 0.954 nan 8.380 nan 0.000 0.550 15 T N -2.383 112.256 114.554 0.141 0.000 2.906 15 T HA 0.688 5.038 4.350 0.001 0.000 0.295 15 T C -0.426 174.281 174.700 0.012 0.000 1.061 15 T CA -0.881 61.228 62.100 0.015 0.000 1.000 15 T CB 3.263 72.059 68.868 -0.119 0.000 1.103 15 T HN 0.288 nan 8.240 nan 0.000 0.486 16 Q N 1.471 121.267 119.800 -0.008 0.000 2.435 16 Q HA 0.504 4.844 4.340 0.001 0.000 0.282 16 Q C -1.685 174.282 176.000 -0.055 0.000 1.020 16 Q CA -1.177 54.605 55.803 -0.034 0.000 0.820 16 Q CB 1.651 30.360 28.738 -0.048 0.000 1.436 16 Q HN 0.552 nan 8.270 nan 0.000 0.395 17 I N 2.122 122.627 120.570 -0.108 0.000 2.428 17 I HA 0.305 4.476 4.170 0.001 0.000 0.289 17 I C -0.703 175.314 176.117 -0.167 0.000 1.019 17 I CA -0.521 60.719 61.300 -0.100 0.000 1.351 17 I CB 0.324 38.266 38.000 -0.096 0.000 1.412 17 I HN 0.616 nan 8.210 nan 0.000 0.513 18 Y N 3.449 123.689 120.300 -0.099 0.000 2.328 18 Y HA 0.279 4.829 4.550 0.001 0.000 0.337 18 Y C 0.512 176.334 175.900 -0.130 0.000 0.966 18 Y CA -0.531 57.520 58.100 -0.081 0.000 1.136 18 Y CB 1.566 39.998 38.460 -0.047 0.000 1.170 18 Y HN 0.404 nan 8.280 nan 0.000 0.470 19 T N 5.574 120.129 114.554 0.001 0.000 2.747 19 T HA 0.234 4.585 4.350 0.001 0.000 0.301 19 T C 1.064 175.729 174.700 -0.058 0.000 0.952 19 T CA -0.335 61.739 62.100 -0.043 0.000 0.983 19 T CB 0.423 69.262 68.868 -0.049 0.000 0.930 19 T HN 0.432 nan 8.240 nan 0.000 0.494 20 I N 2.178 122.662 120.570 -0.142 0.000 2.499 20 I HA 0.094 4.265 4.170 0.001 0.000 0.243 20 I C 1.548 177.561 176.117 -0.173 0.000 1.085 20 I CA 0.515 61.655 61.300 -0.266 0.000 1.422 20 I CB -1.278 36.397 38.000 -0.541 0.000 1.165 20 I HN 0.823 nan 8.210 nan 0.000 0.440 21 N N 2.521 121.148 118.700 -0.122 0.000 2.688 21 N HA -0.218 4.522 4.740 0.001 0.000 0.258 21 N C -0.800 174.682 175.510 -0.047 0.000 1.016 21 N CA 0.549 53.560 53.050 -0.065 0.000 0.747 21 N CB -0.491 37.969 38.487 -0.044 0.000 0.895 21 N HN 0.492 nan 8.380 nan 0.000 0.543 22 D N -0.095 120.282 120.400 -0.038 0.000 2.683 22 D HA 0.185 4.825 4.640 0.001 0.000 0.246 22 D C -1.058 175.331 176.300 0.148 0.000 1.238 22 D CA -0.553 53.474 54.000 0.045 0.000 0.759 22 D CB 1.038 41.875 40.800 0.062 0.000 1.349 22 D HN 0.365 nan 8.370 nan 0.000 0.426 23 K N 1.231 121.732 120.400 0.168 0.000 2.168 23 K HA 0.475 4.795 4.320 0.001 0.000 0.258 23 K C 0.139 176.935 176.600 0.326 0.000 1.010 23 K CA -0.549 55.847 56.287 0.182 0.000 0.929 23 K CB 0.794 33.333 32.500 0.065 0.000 0.998 23 K HN 0.374 nan 8.250 nan 0.000 0.479 24 I N 3.268 123.991 120.570 0.254 0.000 2.533 24 I HA -0.105 4.065 4.170 0.001 0.000 0.284 24 I C 1.279 177.486 176.117 0.150 0.000 1.109 24 I CA -0.349 61.013 61.300 0.103 0.000 1.412 24 I CB 0.601 38.691 38.000 0.150 0.000 1.396 24 I HN 0.687 nan 8.210 nan 0.000 0.543 25 L N 6.410 127.668 121.223 0.059 0.000 2.007 25 L HA 0.009 4.349 4.340 0.001 0.000 0.205 25 L C 1.062 178.034 176.870 0.171 0.000 1.073 25 L CA 1.510 56.417 54.840 0.112 0.000 0.744 25 L CB -0.082 42.016 42.059 0.065 0.000 0.898 25 L HN 0.770 nan 8.230 nan 0.000 0.435 26 S N -2.354 113.362 115.700 0.027 0.000 2.599 26 S HA 0.478 4.949 4.470 0.001 0.000 0.287 26 S C -1.163 173.340 174.600 -0.161 0.000 1.105 26 S CA -0.617 57.561 58.200 -0.037 0.000 0.899 26 S CB 1.423 64.580 63.200 -0.071 0.000 1.100 26 S HN 0.220 nan 8.310 nan 0.000 0.482 27 Y N 0.921 120.903 120.300 -0.529 0.000 2.376 27 Y HA 0.655 5.205 4.550 0.001 0.000 0.340 27 Y C -0.932 174.779 175.900 -0.314 0.000 0.965 27 Y CA -0.183 57.643 58.100 -0.456 0.000 1.078 27 Y CB 2.146 40.167 38.460 -0.732 0.000 1.193 27 Y HN 0.856 nan 8.280 nan 0.000 0.452 28 T N 6.264 120.355 114.554 -0.771 0.000 2.848 28 T HA 0.328 4.678 4.350 0.001 0.000 0.285 28 T C -1.526 172.748 174.700 -0.709 0.000 0.995 28 T CA -0.790 60.982 62.100 -0.546 0.000 0.970 28 T CB 1.457 70.140 68.868 -0.308 0.000 0.976 28 T HN 0.690 nan 8.240 nan 0.000 0.441 29 E N 1.482 121.410 120.200 -0.453 0.000 2.272 29 E HA 0.573 4.923 4.350 0.001 0.000 0.269 29 E C -1.357 175.156 176.600 -0.145 0.000 0.877 29 E CA -0.573 55.648 56.400 -0.299 0.000 0.755 29 E CB 1.585 31.204 29.700 -0.135 0.000 1.192 29 E HN 0.536 nan 8.360 nan 0.000 0.422 30 S N 4.018 119.656 115.700 -0.104 0.000 2.532 30 S HA 0.375 4.845 4.470 0.001 0.000 0.299 30 S C 0.087 174.663 174.600 -0.040 0.000 1.105 30 S CA -0.681 57.479 58.200 -0.066 0.000 1.018 30 S CB 0.837 63.997 63.200 -0.067 0.000 1.021 30 S HN 0.642 nan 8.310 nan 0.000 0.483 31 M N 3.545 123.129 119.600 -0.027 0.000 2.560 31 M HA 0.579 5.059 4.480 0.001 0.000 0.297 31 M C 0.298 176.588 176.300 -0.016 0.000 1.201 31 M CA -0.620 54.670 55.300 -0.017 0.000 0.973 31 M CB 0.272 32.867 32.600 -0.009 0.000 1.401 31 M HN 0.470 nan 8.290 nan 0.000 0.497 32 A N 1.458 124.266 122.820 -0.021 0.000 2.401 32 A HA 0.650 4.970 4.320 0.001 0.000 0.259 32 A C 0.826 178.401 177.584 -0.015 0.000 1.103 32 A CA -0.203 51.823 52.037 -0.018 0.000 0.789 32 A CB -0.046 18.941 19.000 -0.022 0.000 1.035 32 A HN 0.619 nan 8.150 nan 0.000 0.491 33 G N 1.518 110.311 108.800 -0.012 0.000 2.225 33 G HA2 0.341 4.302 3.960 0.001 0.000 0.245 33 G HA3 0.341 4.302 3.960 0.001 0.000 0.245 33 G C 0.609 175.503 174.900 -0.010 0.000 1.249 33 G CA 0.274 45.368 45.100 -0.009 0.000 0.919 33 G HN 0.928 nan 8.290 nan 0.000 0.486 34 K N 0.474 120.869 120.400 -0.008 0.000 3.553 34 K HA -0.143 4.178 4.320 0.001 0.000 0.303 34 K C 0.736 177.330 176.600 -0.009 0.000 1.327 34 K CA 1.162 57.445 56.287 -0.007 0.000 0.983 34 K CB -0.729 31.766 32.500 -0.007 0.000 1.275 34 K HN 0.586 nan 8.250 nan 0.000 0.453 35 R N 1.083 121.575 120.500 -0.013 0.000 2.734 35 R HA 0.142 4.482 4.340 0.001 0.000 0.395 35 R C -0.736 175.551 176.300 -0.022 0.000 1.096 35 R CA -0.231 55.858 56.100 -0.018 0.000 1.071 35 R CB 0.430 30.715 30.300 -0.025 0.000 1.348 35 R HN 0.138 nan 8.270 nan 0.000 0.600 36 E N 2.407 122.598 120.200 -0.016 0.000 1.791 36 E HA 0.155 4.506 4.350 0.001 0.000 0.263 36 E C 0.589 177.178 176.600 -0.019 0.000 1.213 36 E CA 0.175 56.565 56.400 -0.017 0.000 0.991 36 E CB 0.289 29.983 29.700 -0.011 0.000 1.068 36 E HN 0.296 nan 8.360 nan 0.000 0.417 37 M N -1.083 118.496 119.600 -0.034 0.000 2.813 37 M HA 0.655 5.135 4.480 0.001 0.000 0.270 37 M C -1.474 174.778 176.300 -0.079 0.000 1.267 37 M CA -1.157 54.120 55.300 -0.038 0.000 0.822 37 M CB 1.558 34.141 32.600 -0.029 0.000 1.671 37 M HN -0.028 nan 8.290 nan 0.000 0.468 38 V N 1.593 121.456 119.914 -0.084 0.000 2.680 38 V HA 0.679 4.799 4.120 0.001 0.000 0.309 38 V C -0.907 175.098 176.094 -0.148 0.000 1.052 38 V CA -0.550 61.643 62.300 -0.179 0.000 0.908 38 V CB 2.274 34.017 31.823 -0.133 0.000 1.001 38 V HN 0.754 nan 8.190 nan 0.000 0.431 39 I N 5.194 125.625 120.570 -0.231 0.000 2.545 39 I HA 0.609 4.780 4.170 0.001 0.000 0.292 39 I C -0.667 175.336 176.117 -0.191 0.000 1.040 39 I CA -0.510 60.697 61.300 -0.155 0.000 1.068 39 I CB 1.973 39.884 38.000 -0.149 0.000 1.251 39 I HN 0.591 nan 8.210 nan 0.000 0.424 40 I N 2.164 122.671 120.570 -0.105 0.000 2.785 40 I HA 0.886 5.056 4.170 0.001 0.000 0.302 40 I C -0.391 175.603 176.117 -0.205 0.000 1.069 40 I CA -0.384 60.824 61.300 -0.153 0.000 1.045 40 I CB 2.425 40.359 38.000 -0.110 0.000 1.236 40 I HN 0.585 nan 8.210 nan 0.000 0.429 41 T N 0.272 114.617 114.554 -0.348 0.000 2.896 41 T HA 0.728 5.079 4.350 0.001 0.000 0.297 41 T C -1.017 173.335 174.700 -0.581 0.000 1.108 41 T CA -0.555 61.356 62.100 -0.315 0.000 1.004 41 T CB 1.660 70.442 68.868 -0.144 0.000 1.159 41 T HN 0.441 nan 8.240 nan 0.000 0.499 42 F N 0.971 120.970 119.950 0.083 0.000 2.556 42 F HA 0.598 5.126 4.527 0.001 0.000 0.327 42 F C 1.656 177.490 175.800 0.057 0.000 1.059 42 F CA -1.473 56.580 58.000 0.089 0.000 0.953 42 F CB 1.846 40.916 39.000 0.116 0.000 1.227 42 F HN 0.639 nan 8.300 nan 0.000 0.478 43 K N 0.561 121.116 120.400 0.259 0.000 2.281 43 K HA -0.149 4.171 4.320 0.001 0.000 0.203 43 K C 1.656 178.336 176.600 0.134 0.000 1.046 43 K CA 1.877 58.256 56.287 0.153 0.000 0.938 43 K CB -0.359 32.220 32.500 0.131 0.000 0.737 43 K HN 0.736 nan 8.250 nan 0.000 0.458 44 S N -0.785 115.013 115.700 0.164 0.000 2.500 44 S HA -0.012 4.459 4.470 0.001 0.000 0.239 44 S C 1.517 176.175 174.600 0.097 0.000 0.989 44 S CA 1.223 59.496 58.200 0.121 0.000 0.951 44 S CB -0.455 62.824 63.200 0.132 0.000 0.759 44 S HN 0.569 nan 8.310 nan 0.000 0.523 45 G N 0.451 109.307 108.800 0.094 0.000 2.217 45 G HA2 -0.224 3.736 3.960 0.001 0.000 0.246 45 G HA3 -0.224 3.736 3.960 0.001 0.000 0.246 45 G C -0.158 174.745 174.900 0.006 0.000 0.990 45 G CA 0.126 45.250 45.100 0.041 0.000 0.627 45 G HN 0.564 nan 8.290 nan 0.000 0.522 46 E N 1.293 121.519 120.200 0.042 0.000 2.384 46 E HA 0.401 4.751 4.350 0.001 0.000 0.266 46 E C -0.081 176.412 176.600 -0.179 0.000 1.012 46 E CA 0.681 57.019 56.400 -0.104 0.000 0.901 46 E CB 0.895 30.594 29.700 -0.002 0.000 0.967 46 E HN 0.241 nan 8.360 nan 0.000 0.435 47 T N 3.158 117.407 114.554 -0.509 0.000 2.841 47 T HA 0.612 4.962 4.350 0.001 0.000 0.283 47 T C -0.716 173.541 174.700 -0.738 0.000 1.000 47 T CA -0.497 61.346 62.100 -0.428 0.000 0.977 47 T CB 0.409 69.123 68.868 -0.255 0.000 0.979 47 T HN 0.205 nan 8.240 nan 0.000 0.446 48 F N 1.473 121.403 119.950 -0.035 0.000 2.613 48 F HA 0.531 5.058 4.527 0.001 0.000 0.310 48 F C -0.006 175.784 175.800 -0.017 0.000 1.085 48 F CA -1.130 56.863 58.000 -0.011 0.000 0.945 48 F CB 2.095 41.115 39.000 0.033 0.000 1.298 48 F HN 0.481 nan 8.300 nan 0.000 0.455 49 Q N 0.208 120.134 119.800 0.210 0.000 2.399 49 Q HA 0.844 5.184 4.340 0.001 0.000 0.276 49 Q C -1.887 174.199 176.000 0.144 0.000 1.098 49 Q CA -1.178 54.696 55.803 0.117 0.000 0.827 49 Q CB 2.617 31.396 28.738 0.068 0.000 1.386 49 Q HN 0.425 nan 8.270 nan 0.000 0.443 50 V N 2.143 122.110 119.914 0.090 0.000 2.328 50 V HA 0.194 4.314 4.120 0.001 0.000 0.278 50 V C -0.238 175.903 176.094 0.077 0.000 1.021 50 V CA -0.488 61.868 62.300 0.093 0.000 0.838 50 V CB 0.837 32.697 31.823 0.061 0.000 0.999 50 V HN 0.753 nan 8.190 nan 0.000 0.447 51 E N 2.722 122.992 120.200 0.116 0.000 2.408 51 E HA 0.233 4.584 4.350 0.001 0.000 0.259 51 E C -0.306 176.338 176.600 0.073 0.000 1.110 51 E CA -0.515 55.946 56.400 0.101 0.000 0.929 51 E CB 1.097 30.883 29.700 0.143 0.000 0.971 51 E HN 0.468 nan 8.360 nan 0.000 0.438 52 V N 3.785 123.734 119.914 0.058 0.000 2.644 52 V HA -0.027 4.094 4.120 0.001 0.000 0.305 52 V C -2.009 174.140 176.094 0.093 0.000 1.053 52 V CA -0.972 61.355 62.300 0.044 0.000 1.186 52 V CB -0.260 31.582 31.823 0.032 0.000 0.895 52 V HN 0.614 nan 8.190 nan 0.000 0.490 53 P HA 0.317 nan 4.420 nan 0.000 0.263 53 P C 0.231 177.640 177.300 0.181 0.000 1.195 53 P CA 0.583 63.719 63.100 0.060 0.000 0.762 53 P CB 0.609 32.293 31.700 -0.026 0.000 0.799 54 G N 0.743 109.763 108.800 0.367 0.000 2.975 54 G HA2 0.377 4.338 3.960 0.001 0.000 0.291 54 G HA3 0.377 4.338 3.960 0.001 0.000 0.291 54 G C 0.640 175.561 174.900 0.035 0.000 1.334 54 G CA -0.341 44.823 45.100 0.107 0.000 0.843 54 G HN 0.313 nan 8.290 nan 0.000 0.548 55 S N -0.318 115.359 115.700 -0.037 0.000 2.515 55 S HA -0.117 4.354 4.470 0.001 0.000 0.231 55 S C 1.912 176.445 174.600 -0.111 0.000 0.987 55 S CA 1.497 59.668 58.200 -0.049 0.000 0.936 55 S CB -0.053 63.124 63.200 -0.039 0.000 0.766 55 S HN 0.655 nan 8.310 nan 0.000 0.528 56 Q N 1.491 121.146 119.800 -0.242 0.000 2.230 56 Q HA -0.038 4.302 4.340 0.001 0.000 0.202 56 Q C -0.168 175.615 176.000 -0.361 0.000 0.963 56 Q CA 1.067 56.658 55.803 -0.353 0.000 0.866 56 Q CB -0.983 27.443 28.738 -0.519 0.000 0.931 56 Q HN 0.750 nan 8.270 nan 0.000 0.452 57 H N 1.179 120.199 119.070 -0.083 0.000 2.511 57 H HA 0.458 5.015 4.556 0.001 0.000 0.346 57 H C 0.429 175.744 175.328 -0.023 0.000 1.128 57 H CA -0.557 55.456 56.048 -0.058 0.000 1.342 57 H CB 1.106 30.841 29.762 -0.044 0.000 1.470 57 H HN 0.277 nan 8.280 nan 0.000 0.546 58 I N -0.958 119.688 120.570 0.126 0.000 3.062 58 I HA 0.197 4.367 4.170 0.001 0.000 0.318 58 I C 1.233 177.396 176.117 0.076 0.000 1.026 58 I CA -0.945 60.404 61.300 0.080 0.000 1.096 58 I CB 1.180 39.221 38.000 0.070 0.000 1.348 58 I HN 0.682 nan 8.210 nan 0.000 0.543 59 D N 2.197 122.629 120.400 0.053 0.000 2.204 59 D HA -0.349 4.292 4.640 0.001 0.000 0.189 59 D C 1.746 178.068 176.300 0.037 0.000 1.006 59 D CA 2.692 56.716 54.000 0.039 0.000 0.855 59 D CB -0.890 39.929 40.800 0.033 0.000 0.946 59 D HN 0.770 nan 8.370 nan 0.000 0.448 60 S N -0.628 115.099 115.700 0.044 0.000 2.507 60 S HA -0.128 4.343 4.470 0.001 0.000 0.235 60 S C 1.940 176.565 174.600 0.041 0.000 0.988 60 S CA 0.711 58.936 58.200 0.042 0.000 0.944 60 S CB -0.293 62.937 63.200 0.049 0.000 0.762 60 S HN 0.398 nan 8.310 nan 0.000 0.526 61 Q N 0.364 120.192 119.800 0.046 0.000 2.389 61 Q HA 0.128 4.468 4.340 0.001 0.000 0.204 61 Q C 2.007 177.989 176.000 -0.030 0.000 0.944 61 Q CA 0.285 56.106 55.803 0.030 0.000 0.908 61 Q CB -0.014 28.767 28.738 0.071 0.000 1.002 61 Q HN 0.305 nan 8.270 nan 0.000 0.493 62 K N 1.838 122.227 120.400 -0.019 0.000 2.009 62 K HA -0.171 4.149 4.320 0.001 0.000 0.210 62 K C 1.548 178.129 176.600 -0.032 0.000 1.049 62 K CA 1.643 57.907 56.287 -0.039 0.000 0.929 62 K CB 0.054 32.546 32.500 -0.013 0.000 0.714 62 K HN 0.097 nan 8.250 nan 0.000 0.440 63 K N -0.070 120.323 120.400 -0.011 0.000 2.155 63 K HA -0.012 4.309 4.320 0.001 0.000 0.203 63 K C 2.176 178.772 176.600 -0.006 0.000 1.052 63 K CA 0.879 57.162 56.287 -0.006 0.000 0.948 63 K CB -0.097 32.404 32.500 0.003 0.000 0.728 63 K HN 0.171 nan 8.250 nan 0.000 0.448 64 A N 1.870 124.689 122.820 -0.003 0.000 1.908 64 A HA -0.171 4.149 4.320 0.001 0.000 0.218 64 A C 2.142 179.722 177.584 -0.006 0.000 1.181 64 A CA 1.327 53.367 52.037 0.004 0.000 0.627 64 A CB -0.610 18.402 19.000 0.020 0.000 0.818 64 A HN 0.159 nan 8.150 nan 0.000 0.445 65 I N -0.166 120.382 120.570 -0.036 0.000 2.163 65 I HA -0.250 3.920 4.170 0.001 0.000 0.243 65 I C 2.445 178.549 176.117 -0.022 0.000 1.085 65 I CA 1.450 62.718 61.300 -0.053 0.000 1.347 65 I CB -0.357 37.553 38.000 -0.150 0.000 1.044 65 I HN 0.309 nan 8.210 nan 0.000 0.408 66 E N 0.516 120.703 120.200 -0.020 0.000 2.118 66 E HA -0.267 4.083 4.350 0.001 0.000 0.195 66 E C 2.127 178.733 176.600 0.010 0.000 0.992 66 E CA 1.111 57.509 56.400 -0.003 0.000 0.804 66 E CB -0.511 29.187 29.700 -0.003 0.000 0.741 66 E HN 0.501 nan 8.360 nan 0.000 0.458 67 R N 0.327 120.832 120.500 0.008 0.000 2.075 67 R HA -0.105 4.235 4.340 0.001 0.000 0.232 67 R C 2.299 178.612 176.300 0.022 0.000 1.126 67 R CA 1.520 57.629 56.100 0.014 0.000 0.963 67 R CB -0.193 30.113 30.300 0.011 0.000 0.858 67 R HN 0.077 nan 8.270 nan 0.000 0.435 68 M N 1.228 120.842 119.600 0.023 0.000 2.175 68 M HA -0.081 4.399 4.480 0.001 0.000 0.264 68 M C 1.626 177.958 176.300 0.054 0.000 1.063 68 M CA 1.798 57.118 55.300 0.034 0.000 1.119 68 M CB 0.037 32.659 32.600 0.036 0.000 1.377 68 M HN 0.023 nan 8.290 nan 0.000 0.415 69 K N -0.146 120.287 120.400 0.054 0.000 2.097 69 K HA -0.140 4.181 4.320 0.001 0.000 0.205 69 K C 1.555 178.213 176.600 0.097 0.000 1.050 69 K CA 1.406 57.747 56.287 0.090 0.000 0.938 69 K CB -0.310 32.233 32.500 0.072 0.000 0.718 69 K HN 0.378 nan 8.250 nan 0.000 0.442 70 D N 0.229 120.663 120.400 0.057 0.000 2.117 70 D HA -0.126 4.515 4.640 0.001 0.000 0.197 70 D C 1.847 178.164 176.300 0.029 0.000 0.987 70 D CA 1.344 55.366 54.000 0.037 0.000 0.829 70 D CB -0.418 40.395 40.800 0.021 0.000 0.961 70 D HN 0.117 nan 8.370 nan 0.000 0.460 71 T N 1.345 115.920 114.554 0.035 0.000 2.674 71 T HA -0.078 4.273 4.350 0.001 0.000 0.265 71 T C 2.227 176.955 174.700 0.045 0.000 1.039 71 T CA 0.590 62.709 62.100 0.031 0.000 1.150 71 T CB -0.358 68.528 68.868 0.029 0.000 0.864 71 T HN 0.123 nan 8.240 nan 0.000 0.427 72 L N 0.583 121.855 121.223 0.083 0.000 2.079 72 L HA -0.135 4.205 4.340 0.001 0.000 0.210 72 L C 2.849 179.758 176.870 0.065 0.000 1.081 72 L CA 1.441 56.358 54.840 0.129 0.000 0.752 72 L CB -0.553 41.633 42.059 0.212 0.000 0.896 72 L HN 0.211 nan 8.230 nan 0.000 0.433 73 R N 0.478 120.955 120.500 -0.039 0.000 2.066 73 R HA -0.195 4.146 4.340 0.001 0.000 0.232 73 R C 2.303 178.499 176.300 -0.172 0.000 1.131 73 R CA 1.662 57.542 56.100 -0.367 0.000 0.955 73 R CB -0.237 29.873 30.300 -0.316 0.000 0.851 73 R HN 0.201 nan 8.270 nan 0.000 0.432 74 I N 0.828 121.357 120.570 -0.069 0.000 2.439 74 I HA -0.151 4.019 4.170 0.001 0.000 0.251 74 I C 1.602 177.704 176.117 -0.024 0.000 1.139 74 I CA 1.543 62.818 61.300 -0.043 0.000 1.438 74 I CB -0.066 37.918 38.000 -0.026 0.000 1.085 74 I HN 0.170 nan 8.210 nan 0.000 0.427 75 T N -0.396 114.160 114.554 0.004 0.000 2.777 75 T HA -0.233 4.118 4.350 0.001 0.000 0.266 75 T C 1.712 176.421 174.700 0.016 0.000 1.040 75 T CA 1.901 64.014 62.100 0.021 0.000 1.141 75 T CB -0.556 68.346 68.868 0.057 0.000 0.868 75 T HN 0.476 nan 8.240 nan 0.000 0.444 76 Y N 1.845 122.104 120.300 -0.068 0.000 2.114 76 Y HA -0.096 4.454 4.550 0.000 0.000 0.284 76 Y C 1.995 177.845 175.900 -0.084 0.000 1.143 76 Y CA 1.247 59.301 58.100 -0.077 0.000 1.135 76 Y CB -0.534 37.838 38.460 -0.147 0.000 0.980 76 Y HN 0.101 nan 8.280 nan 0.000 0.499 77 L N -0.370 120.816 121.223 -0.062 0.000 2.131 77 L HA -0.184 4.157 4.340 0.001 0.000 0.210 77 L C 2.304 179.081 176.870 -0.156 0.000 1.092 77 L CA 1.900 56.674 54.840 -0.110 0.000 0.759 77 L CB -0.856 41.182 42.059 -0.034 0.000 0.903 77 L HN 0.416 nan 8.230 nan 0.000 0.435 78 T N -4.502 109.981 114.554 -0.118 0.000 3.107 78 T HA 0.079 4.429 4.350 0.001 0.000 0.249 78 T C 0.611 175.245 174.700 -0.111 0.000 1.096 78 T CA -0.171 61.873 62.100 -0.093 0.000 1.012 78 T CB -0.046 68.790 68.868 -0.054 0.000 0.977 78 T HN 0.363 nan 8.240 nan 0.000 0.527 79 E N 0.841 120.941 120.200 -0.167 0.000 2.513 79 E HA -0.135 4.215 4.350 0.001 0.000 0.257 79 E C -0.858 175.704 176.600 -0.063 0.000 1.098 79 E CA 0.370 56.681 56.400 -0.149 0.000 0.752 79 E CB -2.154 27.464 29.700 -0.137 0.000 1.324 79 E HN 0.532 nan 8.360 nan 0.000 0.403 80 T N 1.105 115.636 114.554 -0.038 0.000 2.832 80 T HA 0.144 4.494 4.350 0.001 0.000 0.296 80 T C 0.409 175.125 174.700 0.027 0.000 0.968 80 T CA -0.324 61.772 62.100 -0.006 0.000 1.107 80 T CB 1.137 70.004 68.868 -0.001 0.000 0.916 80 T HN 0.072 nan 8.240 nan 0.000 0.517 81 K N 3.251 123.665 120.400 0.024 0.000 2.368 81 K HA 0.251 4.572 4.320 0.001 0.000 0.282 81 K C -0.160 176.463 176.600 0.038 0.000 1.035 81 K CA -0.144 56.166 56.287 0.038 0.000 0.973 81 K CB 0.395 32.903 32.500 0.015 0.000 0.957 81 K HN 0.539 nan 8.250 nan 0.000 0.474 82 I N 2.939 123.543 120.570 0.055 0.000 2.440 82 I HA -0.026 4.145 4.170 0.001 0.000 0.294 82 I C 1.051 177.145 176.117 -0.038 0.000 0.995 82 I CA -0.102 61.213 61.300 0.025 0.000 1.306 82 I CB 1.502 39.547 38.000 0.074 0.000 1.407 82 I HN 0.748 nan 8.210 nan 0.000 0.501 83 D N 4.556 124.928 120.400 -0.046 0.000 2.429 83 D HA 0.102 4.742 4.640 0.001 0.000 0.242 83 D C 0.032 176.281 176.300 -0.085 0.000 1.076 83 D CA 1.324 55.289 54.000 -0.057 0.000 0.955 83 D CB 0.501 41.276 40.800 -0.041 0.000 1.076 83 D HN 0.381 nan 8.370 nan 0.000 0.448 84 K N -0.492 119.859 120.400 -0.081 0.000 2.395 84 K HA 0.619 4.940 4.320 0.001 0.000 0.247 84 K C -1.033 175.494 176.600 -0.120 0.000 0.973 84 K CA -0.753 55.476 56.287 -0.097 0.000 0.828 84 K CB 2.651 35.105 32.500 -0.077 0.000 1.272 84 K HN 0.014 nan 8.250 nan 0.000 0.439 85 L N 0.960 122.092 121.223 -0.152 0.000 2.365 85 L HA 0.478 4.819 4.340 0.001 0.000 0.273 85 L C -0.808 175.969 176.870 -0.154 0.000 1.000 85 L CA -1.067 53.648 54.840 -0.209 0.000 0.819 85 L CB 1.929 43.730 42.059 -0.429 0.000 1.284 85 L HN 0.689 nan 8.230 nan 0.000 0.418 86 c N 5.235 123.725 118.600 -0.184 0.000 2.239 86 c HA 0.749 5.319 4.570 0.001 0.000 0.325 86 c C 0.212 174.132 174.090 -0.283 0.000 1.231 86 c CA -0.463 55.742 56.329 -0.207 0.000 1.652 86 c CB -0.183 42.179 42.510 -0.246 0.000 2.284 86 c HN 0.628 nan 8.230 nan 0.000 0.499 87 V N 4.448 124.252 119.914 -0.183 0.000 3.046 87 V HA 0.724 4.845 4.120 0.001 0.000 0.316 87 V C -0.794 175.232 176.094 -0.114 0.000 1.104 87 V CA -0.886 61.345 62.300 -0.115 0.000 1.006 87 V CB 1.751 33.654 31.823 0.135 0.000 1.058 87 V HN 0.886 nan 8.190 nan 0.000 0.440 88 W N 3.300 124.659 121.300 0.098 0.000 2.331 88 W HA 0.375 5.035 4.660 0.000 0.000 0.306 88 W C 0.296 176.887 176.519 0.120 0.000 1.162 88 W CA -0.275 57.122 57.345 0.087 0.000 1.232 88 W CB 1.406 30.900 29.460 0.057 0.000 1.235 88 W HN 0.997 nan 8.180 nan 0.000 0.479 89 N N 1.308 120.198 118.700 0.317 0.000 2.276 89 N HA -0.120 4.620 4.740 0.001 0.000 0.212 89 N C 0.149 175.770 175.510 0.185 0.000 1.127 89 N CA -0.031 53.164 53.050 0.242 0.000 0.834 89 N CB -0.439 38.176 38.487 0.214 0.000 1.014 89 N HN 0.229 nan 8.380 nan 0.000 0.491 90 N N 0.120 118.933 118.700 0.188 0.000 2.321 90 N HA 0.118 4.858 4.740 0.001 0.000 0.242 90 N C -0.636 174.925 175.510 0.085 0.000 1.141 90 N CA -0.139 52.979 53.050 0.115 0.000 0.864 90 N CB 0.422 38.965 38.487 0.092 0.000 1.100 90 N HN -0.032 nan 8.380 nan 0.000 0.510 91 K N -0.214 120.251 120.400 0.109 0.000 2.512 91 K HA 0.508 4.828 4.320 0.001 0.000 0.263 91 K C -1.069 175.571 176.600 0.067 0.000 0.966 91 K CA -0.323 56.009 56.287 0.075 0.000 0.851 91 K CB 2.084 34.637 32.500 0.089 0.000 1.395 91 K HN 0.033 nan 8.250 nan 0.000 0.440 92 T N 2.207 116.782 114.554 0.034 0.000 2.886 92 T HA 0.460 4.810 4.350 0.001 0.000 0.292 92 T C -2.464 172.234 174.700 -0.002 0.000 1.012 92 T CA -1.359 60.747 62.100 0.010 0.000 0.982 92 T CB 1.737 70.601 68.868 -0.006 0.000 1.018 92 T HN 0.321 nan 8.240 nan 0.000 0.451 93 P HA 0.165 nan 4.420 nan 0.000 0.271 93 P C -0.043 177.270 177.300 0.023 0.000 1.233 93 P CA -0.480 62.587 63.100 -0.054 0.000 0.789 93 P CB 0.366 32.003 31.700 -0.105 0.000 0.951 94 N N -0.684 118.030 118.700 0.024 0.000 2.305 94 N HA 0.100 4.840 4.740 0.001 0.000 0.232 94 N C 0.033 175.732 175.510 0.314 0.000 1.274 94 N CA 0.224 53.397 53.050 0.205 0.000 0.870 94 N CB 0.150 38.817 38.487 0.300 0.000 1.105 94 N HN 0.312 nan 8.380 nan 0.000 0.436 95 S N 1.269 117.179 115.700 0.351 0.000 2.449 95 S HA 0.363 4.833 4.470 0.001 0.000 0.310 95 S C -0.190 174.620 174.600 0.351 0.000 1.096 95 S CA -0.824 57.602 58.200 0.376 0.000 1.095 95 S CB 0.271 63.740 63.200 0.448 0.000 1.007 95 S HN 0.313 nan 8.310 nan 0.000 0.474 96 I N 4.586 125.295 120.570 0.232 0.000 2.533 96 I HA 0.177 4.347 4.170 0.001 0.000 0.284 96 I C 1.161 177.293 176.117 0.025 0.000 1.109 96 I CA -0.178 61.155 61.300 0.054 0.000 1.412 96 I CB 1.051 39.066 38.000 0.026 0.000 1.396 96 I HN 0.830 nan 8.210 nan 0.000 0.543 97 A N 5.389 128.014 122.820 -0.325 0.000 2.055 97 A HA 0.715 5.035 4.320 0.001 0.000 0.205 97 A C 0.757 178.148 177.584 -0.322 0.000 1.235 97 A CA 0.597 52.266 52.037 -0.612 0.000 0.822 97 A CB 0.379 18.509 19.000 -1.452 0.000 0.903 97 A HN 0.770 nan 8.150 nan 0.000 0.473 98 A N -0.865 121.803 122.820 -0.254 0.000 2.604 98 A HA 0.675 4.995 4.320 0.001 0.000 0.295 98 A C -1.353 176.156 177.584 -0.125 0.000 1.067 98 A CA -0.215 51.724 52.037 -0.163 0.000 0.683 98 A CB 0.707 19.605 19.000 -0.170 0.000 1.281 98 A HN 0.718 nan 8.150 nan 0.000 0.407 99 I N 1.078 121.600 120.570 -0.080 0.000 2.686 99 I HA 0.731 4.901 4.170 0.001 0.000 0.295 99 I C -0.324 175.765 176.117 -0.046 0.000 1.114 99 I CA -0.260 61.002 61.300 -0.063 0.000 1.038 99 I CB 2.295 40.277 38.000 -0.030 0.000 1.238 99 I HN 0.999 nan 8.210 nan 0.000 0.420 100 S N 6.475 122.149 115.700 -0.045 0.000 2.632 100 S HA 0.878 5.348 4.470 0.001 0.000 0.289 100 S C -0.902 173.683 174.600 -0.024 0.000 1.115 100 S CA -0.838 57.343 58.200 -0.033 0.000 0.889 100 S CB 2.276 65.454 63.200 -0.037 0.000 1.116 100 S HN 0.631 nan 8.310 nan 0.000 0.486 101 M N 1.237 120.827 119.600 -0.017 0.000 2.365 101 M HA 0.499 4.980 4.480 0.001 0.000 0.287 101 M C -1.120 175.173 176.300 -0.011 0.000 1.154 101 M CA -0.315 54.979 55.300 -0.010 0.000 0.941 101 M CB 2.780 35.380 32.600 0.000 0.000 1.704 101 M HN 0.699 nan 8.290 nan 0.000 0.479 102 K N 1.961 122.354 120.400 -0.012 0.000 2.371 102 K HA 0.591 4.911 4.320 0.001 0.000 0.251 102 K C -1.697 174.897 176.600 -0.009 0.000 0.934 102 K CA -0.463 55.817 56.287 -0.012 0.000 0.798 102 K CB 2.467 34.959 32.500 -0.014 0.000 1.204 102 K HN 0.912 nan 8.250 nan 0.000 0.427 103 N N 0.000 118.695 118.700 -0.008 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 103 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667