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 1ltr_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQSITELcS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MEKLYAGAV 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 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 P HA 0.231 nan 4.420 nan 0.000 0.269 2 P C -0.233 177.069 177.300 0.003 0.000 1.215 2 P CA 0.137 63.241 63.100 0.006 0.000 0.780 2 P CB 0.705 32.414 31.700 0.016 0.000 0.898 3 Q N -0.537 119.262 119.800 -0.002 0.000 2.247 3 Q HA 0.198 4.538 4.340 -0.000 0.000 0.211 3 Q C 0.521 176.516 176.000 -0.008 0.000 0.861 3 Q CA 0.028 55.828 55.803 -0.005 0.000 0.949 3 Q CB 0.724 29.459 28.738 -0.006 0.000 1.115 3 Q HN 0.462 nan 8.270 nan 0.000 0.507 4 S N -0.462 115.233 115.700 -0.009 0.000 2.588 4 S HA 0.357 4.827 4.470 -0.000 0.000 0.275 4 S C 0.198 174.787 174.600 -0.018 0.000 1.130 4 S CA -0.725 57.467 58.200 -0.014 0.000 0.855 4 S CB 1.485 64.676 63.200 -0.016 0.000 1.116 4 S HN 0.303 nan 8.310 nan 0.000 0.472 5 I N 2.525 123.078 120.570 -0.029 0.000 2.439 5 I HA -0.067 4.103 4.170 -0.000 0.000 0.251 5 I C 1.697 177.786 176.117 -0.047 0.000 1.139 5 I CA 1.597 62.871 61.300 -0.043 0.000 1.438 5 I CB -0.181 37.784 38.000 -0.058 0.000 1.085 5 I HN 0.793 nan 8.210 nan 0.000 0.427 6 T N 0.036 114.565 114.554 -0.041 0.000 2.812 6 T HA -0.210 4.140 4.350 -0.000 0.000 0.264 6 T C 1.726 176.408 174.700 -0.031 0.000 1.042 6 T CA 1.518 63.592 62.100 -0.043 0.000 1.140 6 T CB -0.241 68.603 68.868 -0.040 0.000 0.870 6 T HN 0.457 nan 8.240 nan 0.000 0.445 7 E N 0.684 120.871 120.200 -0.021 0.000 2.110 7 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 7 E C 2.165 178.765 176.600 -0.000 0.000 0.988 7 E CA 0.674 57.065 56.400 -0.015 0.000 0.804 7 E CB -0.163 29.530 29.700 -0.012 0.000 0.745 7 E HN 0.429 nan 8.360 nan 0.000 0.458 8 L N 0.062 121.293 121.223 0.014 0.000 2.056 8 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 8 L C 2.528 179.473 176.870 0.125 0.000 1.078 8 L CA 1.212 56.092 54.840 0.067 0.000 0.749 8 L CB -0.304 41.783 42.059 0.048 0.000 0.901 8 L HN 0.281 nan 8.230 nan 0.000 0.433 9 c N -0.561 118.058 118.600 0.033 0.000 2.435 9 c HA -0.106 4.464 4.570 -0.000 0.000 0.279 9 c C 2.963 177.083 174.090 0.051 0.000 1.321 9 c CA 1.290 57.627 56.329 0.014 0.000 1.752 9 c CB -0.886 41.575 42.510 -0.081 0.000 1.959 9 c HN 0.648 nan 8.230 nan 0.000 0.500 10 S N 0.334 116.038 115.700 0.007 0.000 2.474 10 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 10 S C 1.471 176.028 174.600 -0.071 0.000 0.997 10 S CA 1.059 59.239 58.200 -0.033 0.000 0.949 10 S CB -0.351 62.825 63.200 -0.040 0.000 0.766 10 S HN 0.734 nan 8.310 nan 0.000 0.517 11 E N -0.558 119.600 120.200 -0.069 0.000 2.435 11 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 11 E C -0.560 175.780 176.600 -0.434 0.000 1.029 11 E CA 0.427 56.675 56.400 -0.254 0.000 0.865 11 E CB 0.172 29.677 29.700 -0.326 0.000 0.833 11 E HN 0.524 nan 8.360 nan 0.000 0.510 12 Y N -0.529 119.724 120.300 -0.078 0.000 2.528 12 Y HA 0.322 4.872 4.550 -0.000 0.000 0.335 12 Y C 0.095 175.951 175.900 -0.073 0.000 1.093 12 Y CA -0.956 57.138 58.100 -0.010 0.000 1.134 12 Y CB 0.981 39.501 38.460 0.101 0.000 1.253 12 Y HN -0.112 nan 8.280 nan 0.000 0.478 13 H N 0.363 119.615 119.070 0.303 0.000 2.481 13 H HA 0.258 4.814 4.556 -0.000 0.000 0.339 13 H C -0.084 175.418 175.328 0.291 0.000 1.131 13 H CA -0.153 56.025 56.048 0.216 0.000 1.301 13 H CB 0.575 30.432 29.762 0.158 0.000 1.476 13 H HN 0.684 nan 8.280 nan 0.000 0.529 14 N N -1.212 117.688 118.700 0.333 0.000 2.828 14 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 14 N C -0.641 175.039 175.510 0.282 0.000 1.044 14 N CA 1.154 54.388 53.050 0.305 0.000 0.851 14 N CB -1.135 37.561 38.487 0.350 0.000 1.136 14 N HN 0.704 nan 8.380 nan 0.000 0.572 15 T N -2.353 112.292 114.554 0.152 0.000 2.912 15 T HA 0.608 4.958 4.350 -0.000 0.000 0.280 15 T C -0.267 174.413 174.700 -0.033 0.000 0.989 15 T CA -0.704 61.365 62.100 -0.052 0.000 0.995 15 T CB 2.773 71.521 68.868 -0.200 0.000 1.077 15 T HN 0.241 nan 8.240 nan 0.000 0.531 16 Q N 0.594 120.344 119.800 -0.083 0.000 2.443 16 Q HA 0.347 4.687 4.340 -0.000 0.000 0.258 16 Q C -1.914 173.992 176.000 -0.157 0.000 0.967 16 Q CA -0.791 54.942 55.803 -0.116 0.000 0.951 16 Q CB 1.652 30.327 28.738 -0.105 0.000 1.459 16 Q HN 0.679 nan 8.270 nan 0.000 0.415 17 I N 3.642 124.094 120.570 -0.197 0.000 2.395 17 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 17 I C -0.736 175.232 176.117 -0.248 0.000 1.023 17 I CA -0.149 61.053 61.300 -0.164 0.000 1.350 17 I CB 0.385 38.309 38.000 -0.126 0.000 1.409 17 I HN 0.637 nan 8.210 nan 0.000 0.507 18 Y N 3.269 123.507 120.300 -0.104 0.000 2.328 18 Y HA 0.237 4.787 4.550 -0.000 0.000 0.336 18 Y C 0.578 176.403 175.900 -0.126 0.000 0.960 18 Y CA -0.555 57.498 58.100 -0.078 0.000 1.134 18 Y CB 1.842 40.278 38.460 -0.041 0.000 1.166 18 Y HN 0.400 nan 8.280 nan 0.000 0.464 19 T N 5.812 120.393 114.554 0.045 0.000 2.782 19 T HA 0.172 4.522 4.350 -0.000 0.000 0.298 19 T C 1.374 176.048 174.700 -0.044 0.000 0.944 19 T CA -0.147 61.941 62.100 -0.020 0.000 1.001 19 T CB 0.057 68.912 68.868 -0.022 0.000 0.932 19 T HN 0.466 nan 8.240 nan 0.000 0.524 20 I N 2.550 123.036 120.570 -0.141 0.000 2.277 20 I HA -0.014 4.156 4.170 -0.000 0.000 0.243 20 I C 1.592 177.610 176.117 -0.165 0.000 1.094 20 I CA 0.621 61.754 61.300 -0.279 0.000 1.393 20 I CB -1.309 36.340 38.000 -0.586 0.000 1.078 20 I HN 0.642 nan 8.210 nan 0.000 0.417 21 N N 2.245 120.883 118.700 -0.103 0.000 2.699 21 N HA -0.245 4.495 4.740 -0.000 0.000 0.256 21 N C -0.670 174.834 175.510 -0.010 0.000 0.993 21 N CA 0.949 53.975 53.050 -0.039 0.000 0.759 21 N CB -0.723 37.752 38.487 -0.021 0.000 0.906 21 N HN 0.599 nan 8.380 nan 0.000 0.541 22 D N -1.260 119.145 120.400 0.007 0.000 2.653 22 D HA 0.294 4.934 4.640 -0.000 0.000 0.258 22 D C -1.119 175.308 176.300 0.212 0.000 1.252 22 D CA -0.655 53.404 54.000 0.097 0.000 0.777 22 D CB 0.789 41.661 40.800 0.119 0.000 1.339 22 D HN 0.333 nan 8.370 nan 0.000 0.422 23 K N 1.129 121.662 120.400 0.222 0.000 2.098 23 K HA 0.540 4.860 4.320 -0.000 0.000 0.257 23 K C 0.143 176.934 176.600 0.318 0.000 0.999 23 K CA -0.747 55.678 56.287 0.230 0.000 0.924 23 K CB 0.993 33.554 32.500 0.101 0.000 1.028 23 K HN 0.384 nan 8.250 nan 0.000 0.466 24 I N 2.762 123.453 120.570 0.202 0.000 2.618 24 I HA -0.124 4.046 4.170 -0.000 0.000 0.284 24 I C 1.279 177.436 176.117 0.066 0.000 1.146 24 I CA -0.246 61.019 61.300 -0.059 0.000 1.425 24 I CB 0.515 38.541 38.000 0.045 0.000 1.383 24 I HN 0.661 nan 8.210 nan 0.000 0.562 25 L N 6.239 127.424 121.223 -0.063 0.000 2.102 25 L HA 0.049 4.389 4.340 -0.000 0.000 0.202 25 L C 0.988 177.930 176.870 0.120 0.000 1.076 25 L CA 1.353 56.227 54.840 0.057 0.000 0.761 25 L CB 0.011 42.084 42.059 0.023 0.000 0.921 25 L HN 0.760 nan 8.230 nan 0.000 0.444 26 S N -1.986 113.695 115.700 -0.032 0.000 2.541 26 S HA 0.447 4.917 4.470 -0.000 0.000 0.280 26 S C -1.235 173.205 174.600 -0.268 0.000 1.112 26 S CA -0.594 57.539 58.200 -0.111 0.000 0.925 26 S CB 1.313 64.454 63.200 -0.099 0.000 1.067 26 S HN 0.183 nan 8.310 nan 0.000 0.479 27 Y N 1.694 121.596 120.300 -0.662 0.000 2.331 27 Y HA 0.625 5.175 4.550 -0.000 0.000 0.334 27 Y C -0.855 174.824 175.900 -0.368 0.000 0.960 27 Y CA -0.167 57.572 58.100 -0.602 0.000 1.130 27 Y CB 1.939 39.799 38.460 -1.000 0.000 1.164 27 Y HN 0.834 nan 8.280 nan 0.000 0.458 28 T N 6.643 120.768 114.554 -0.714 0.000 2.812 28 T HA 0.294 4.644 4.350 -0.000 0.000 0.282 28 T C -1.370 172.913 174.700 -0.695 0.000 0.990 28 T CA -0.756 61.022 62.100 -0.537 0.000 0.960 28 T CB 1.214 69.904 68.868 -0.297 0.000 0.948 28 T HN 0.690 nan 8.240 nan 0.000 0.438 29 E N 1.953 121.851 120.200 -0.504 0.000 2.234 29 E HA 0.554 4.904 4.350 -0.000 0.000 0.266 29 E C -1.284 175.219 176.600 -0.161 0.000 0.877 29 E CA -0.557 55.635 56.400 -0.348 0.000 0.758 29 E CB 1.484 31.049 29.700 -0.226 0.000 1.170 29 E HN 0.528 nan 8.360 nan 0.000 0.415 30 S N 3.983 119.612 115.700 -0.118 0.000 2.500 30 S HA 0.403 4.873 4.470 -0.000 0.000 0.301 30 S C 0.145 174.719 174.600 -0.043 0.000 1.092 30 S CA -0.646 57.511 58.200 -0.071 0.000 1.030 30 S CB 0.916 64.074 63.200 -0.070 0.000 1.031 30 S HN 0.671 nan 8.310 nan 0.000 0.483 31 M N 3.521 123.104 119.600 -0.028 0.000 2.347 31 M HA 0.601 5.081 4.480 -0.000 0.000 0.302 31 M C 0.363 176.655 176.300 -0.014 0.000 1.051 31 M CA -0.558 54.733 55.300 -0.016 0.000 0.988 31 M CB 0.347 32.942 32.600 -0.008 0.000 1.475 31 M HN 0.478 nan 8.290 nan 0.000 0.530 32 A N 1.819 124.627 122.820 -0.019 0.000 2.477 32 A HA 0.564 4.884 4.320 -0.000 0.000 0.246 32 A C 0.890 178.467 177.584 -0.013 0.000 1.078 32 A CA 0.137 52.164 52.037 -0.016 0.000 0.770 32 A CB -0.333 18.655 19.000 -0.020 0.000 1.011 32 A HN 0.629 nan 8.150 nan 0.000 0.494 33 G N 1.294 110.088 108.800 -0.010 0.000 2.178 33 G HA2 0.318 4.278 3.960 -0.000 0.000 0.244 33 G HA3 0.318 4.278 3.960 -0.000 0.000 0.244 33 G C 0.666 175.562 174.900 -0.007 0.000 1.213 33 G CA 0.462 45.558 45.100 -0.007 0.000 0.912 33 G HN 0.989 nan 8.290 nan 0.000 0.474 34 K N 0.300 120.697 120.400 -0.005 0.000 3.547 34 K HA -0.155 4.165 4.320 -0.000 0.000 0.309 34 K C 0.768 177.365 176.600 -0.005 0.000 1.324 34 K CA 1.224 57.509 56.287 -0.004 0.000 0.988 34 K CB -0.568 31.929 32.500 -0.005 0.000 1.261 34 K HN 0.486 nan 8.250 nan 0.000 0.444 35 R N 1.236 121.730 120.500 -0.009 0.000 2.698 35 R HA 0.134 4.474 4.340 -0.000 0.000 0.422 35 R C -0.920 175.368 176.300 -0.019 0.000 1.073 35 R CA -0.151 55.941 56.100 -0.014 0.000 1.054 35 R CB 0.438 30.726 30.300 -0.020 0.000 1.373 35 R HN 0.154 nan 8.270 nan 0.000 0.593 36 E N 2.124 122.317 120.200 -0.013 0.000 1.858 36 E HA 0.158 4.508 4.350 -0.000 0.000 0.267 36 E C 0.633 177.223 176.600 -0.018 0.000 1.215 36 E CA 0.183 56.574 56.400 -0.016 0.000 0.952 36 E CB 0.232 29.927 29.700 -0.008 0.000 1.058 36 E HN 0.283 nan 8.360 nan 0.000 0.407 37 M N -1.139 118.441 119.600 -0.034 0.000 2.843 37 M HA 0.704 5.184 4.480 -0.000 0.000 0.273 37 M C -1.278 174.972 176.300 -0.084 0.000 1.286 37 M CA -1.245 54.032 55.300 -0.038 0.000 0.807 37 M CB 1.602 34.186 32.600 -0.026 0.000 1.684 37 M HN -0.051 nan 8.290 nan 0.000 0.458 38 V N 1.555 121.417 119.914 -0.087 0.000 2.656 38 V HA 0.631 4.751 4.120 -0.000 0.000 0.307 38 V C -0.933 175.076 176.094 -0.143 0.000 1.051 38 V CA -0.505 61.685 62.300 -0.183 0.000 0.893 38 V CB 2.171 33.919 31.823 -0.125 0.000 0.999 38 V HN 0.728 nan 8.190 nan 0.000 0.426 39 I N 5.793 126.226 120.570 -0.229 0.000 2.466 39 I HA 0.585 4.755 4.170 -0.000 0.000 0.289 39 I C -0.574 175.437 176.117 -0.176 0.000 1.026 39 I CA -0.541 60.673 61.300 -0.144 0.000 1.078 39 I CB 1.835 39.751 38.000 -0.140 0.000 1.249 39 I HN 0.596 nan 8.210 nan 0.000 0.429 40 I N 2.826 123.352 120.570 -0.073 0.000 2.569 40 I HA 0.818 4.988 4.170 -0.000 0.000 0.296 40 I C -0.323 175.701 176.117 -0.156 0.000 1.028 40 I CA -0.336 60.887 61.300 -0.128 0.000 1.082 40 I CB 2.319 40.270 38.000 -0.081 0.000 1.264 40 I HN 0.565 nan 8.210 nan 0.000 0.429 41 T N 1.257 115.632 114.554 -0.299 0.000 2.906 41 T HA 0.722 5.072 4.350 -0.000 0.000 0.295 41 T C -0.939 173.505 174.700 -0.426 0.000 1.061 41 T CA -0.521 61.439 62.100 -0.235 0.000 1.000 41 T CB 1.697 70.492 68.868 -0.122 0.000 1.103 41 T HN 0.474 nan 8.240 nan 0.000 0.486 42 F N 0.725 120.714 119.950 0.065 0.000 2.575 42 F HA 0.517 5.044 4.527 -0.000 0.000 0.330 42 F C 1.719 177.546 175.800 0.046 0.000 1.056 42 F CA -1.434 56.616 58.000 0.083 0.000 0.964 42 F CB 2.021 41.091 39.000 0.117 0.000 1.258 42 F HN 0.796 nan 8.300 nan 0.000 0.484 43 K N -1.125 119.416 120.400 0.236 0.000 2.442 43 K HA -0.100 4.220 4.320 -0.000 0.000 0.198 43 K C 1.344 178.014 176.600 0.116 0.000 1.044 43 K CA 1.572 57.939 56.287 0.134 0.000 0.948 43 K CB -0.367 32.197 32.500 0.106 0.000 0.762 43 K HN 0.588 nan 8.250 nan 0.000 0.472 44 S N -0.227 115.565 115.700 0.153 0.000 2.515 44 S HA 0.091 4.561 4.470 -0.000 0.000 0.231 44 S C 1.621 176.262 174.600 0.068 0.000 0.987 44 S CA 0.470 58.730 58.200 0.100 0.000 0.936 44 S CB -0.317 62.941 63.200 0.095 0.000 0.766 44 S HN 0.687 nan 8.310 nan 0.000 0.528 45 G N 0.740 109.584 108.800 0.072 0.000 2.234 45 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.235 45 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.235 45 G C 0.310 175.188 174.900 -0.036 0.000 0.997 45 G CA -0.101 45.007 45.100 0.015 0.000 0.623 45 G HN 1.398 nan 8.290 nan 0.000 0.514 46 A N 0.503 123.313 122.820 -0.016 0.000 2.546 46 A HA 0.564 4.884 4.320 -0.000 0.000 0.243 46 A C 0.549 177.951 177.584 -0.305 0.000 1.063 46 A CA 1.692 53.599 52.037 -0.216 0.000 0.757 46 A CB 0.206 19.156 19.000 -0.083 0.000 0.991 46 A HN 0.884 nan 8.150 nan 0.000 0.503 47 T N 2.732 116.875 114.554 -0.684 0.000 2.848 47 T HA 0.652 5.002 4.350 -0.000 0.000 0.285 47 T C -0.908 173.308 174.700 -0.807 0.000 0.995 47 T CA 0.045 61.835 62.100 -0.517 0.000 0.970 47 T CB 0.452 69.156 68.868 -0.274 0.000 0.976 47 T HN 0.408 nan 8.240 nan 0.000 0.441 48 F N 1.357 121.322 119.950 0.025 0.000 2.640 48 F HA 0.699 5.226 4.527 -0.000 0.000 0.324 48 F C 0.137 175.947 175.800 0.018 0.000 1.077 48 F CA -1.120 56.901 58.000 0.036 0.000 0.965 48 F CB 1.893 40.945 39.000 0.087 0.000 1.351 48 F HN 0.502 nan 8.300 nan 0.000 0.487 49 Q N -0.641 119.308 119.800 0.249 0.000 2.501 49 Q HA 0.803 5.143 4.340 -0.000 0.000 0.288 49 Q C -2.234 173.856 176.000 0.151 0.000 1.051 49 Q CA -1.108 54.776 55.803 0.135 0.000 0.788 49 Q CB 2.535 31.324 28.738 0.085 0.000 1.469 49 Q HN 0.409 nan 8.270 nan 0.000 0.416 50 V N 2.473 122.445 119.914 0.097 0.000 2.284 50 V HA 0.178 4.298 4.120 -0.000 0.000 0.274 50 V C -0.228 175.912 176.094 0.077 0.000 1.023 50 V CA -0.611 61.748 62.300 0.097 0.000 0.808 50 V CB 0.448 32.307 31.823 0.061 0.000 1.035 50 V HN 0.845 nan 8.190 nan 0.000 0.445 51 E N 3.480 123.754 120.200 0.125 0.000 2.436 51 E HA 0.221 4.571 4.350 -0.000 0.000 0.262 51 E C -0.254 176.412 176.600 0.109 0.000 1.063 51 E CA -0.669 55.803 56.400 0.120 0.000 0.944 51 E CB 0.731 30.521 29.700 0.150 0.000 0.950 51 E HN 0.311 nan 8.360 nan 0.000 0.444 52 V N 3.658 123.620 119.914 0.080 0.000 2.584 52 V HA -0.005 4.115 4.120 -0.000 0.000 0.303 52 V C -1.857 174.309 176.094 0.120 0.000 1.035 52 V CA -0.851 61.484 62.300 0.060 0.000 1.172 52 V CB -0.270 31.575 31.823 0.037 0.000 0.896 52 V HN 0.725 nan 8.190 nan 0.000 0.486 53 P HA 0.313 nan 4.420 nan 0.000 0.264 53 P C 0.428 177.834 177.300 0.177 0.000 1.193 53 P CA 0.743 63.918 63.100 0.125 0.000 0.763 53 P CB 0.689 32.392 31.700 0.005 0.000 0.810 54 G N 0.697 109.663 108.800 0.275 0.000 2.827 54 G HA2 0.202 4.162 3.960 -0.000 0.000 0.202 54 G HA3 0.202 4.162 3.960 -0.000 0.000 0.202 54 G C 0.783 175.697 174.900 0.024 0.000 1.185 54 G CA -0.171 44.979 45.100 0.082 0.000 0.920 54 G HN 0.234 nan 8.290 nan 0.000 0.550 55 S N 0.650 116.321 115.700 -0.047 0.000 2.355 55 S HA -0.119 4.351 4.470 -0.000 0.000 0.222 55 S C 2.468 176.995 174.600 -0.122 0.000 1.031 55 S CA 1.962 60.123 58.200 -0.065 0.000 0.993 55 S CB -0.295 62.866 63.200 -0.064 0.000 0.859 55 S HN 0.681 nan 8.310 nan 0.000 0.453 56 Q N 1.581 121.231 119.800 -0.250 0.000 2.248 56 Q HA -0.171 4.169 4.340 -0.000 0.000 0.208 56 Q C -0.149 175.640 176.000 -0.353 0.000 0.984 56 Q CA 1.333 56.921 55.803 -0.358 0.000 0.875 56 Q CB -0.823 27.602 28.738 -0.522 0.000 0.910 56 Q HN 0.562 nan 8.270 nan 0.000 0.433 57 H N 1.305 120.321 119.070 -0.090 0.000 2.511 57 H HA 0.331 4.887 4.556 -0.000 0.000 0.346 57 H C 1.153 176.468 175.328 -0.022 0.000 1.128 57 H CA -0.222 55.792 56.048 -0.058 0.000 1.342 57 H CB 0.997 30.734 29.762 -0.042 0.000 1.470 57 H HN 0.261 nan 8.280 nan 0.000 0.546 58 I N -1.094 119.552 120.570 0.127 0.000 4.411 58 I HA 0.174 4.344 4.170 -0.000 0.000 0.208 58 I C 0.653 176.813 176.117 0.071 0.000 1.580 58 I CA -0.513 60.835 61.300 0.079 0.000 0.988 58 I CB 0.538 38.581 38.000 0.072 0.000 1.771 58 I HN 0.307 nan 8.210 nan 0.000 0.768 59 D N -0.434 119.998 120.400 0.054 0.000 2.423 59 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 59 D C 1.845 178.167 176.300 0.036 0.000 1.068 59 D CA 0.656 54.680 54.000 0.040 0.000 0.860 59 D CB 0.805 41.624 40.800 0.031 0.000 0.992 59 D HN 0.489 nan 8.370 nan 0.000 0.504 60 S N 0.136 115.862 115.700 0.044 0.000 2.503 60 S HA -0.007 4.463 4.470 -0.000 0.000 0.217 60 S C 1.649 176.274 174.600 0.041 0.000 0.999 60 S CA 0.301 58.526 58.200 0.040 0.000 0.914 60 S CB 0.218 63.446 63.200 0.046 0.000 0.782 60 S HN 0.114 nan 8.310 nan 0.000 0.520 61 Q N 0.513 120.344 119.800 0.052 0.000 2.369 61 Q HA -0.021 4.319 4.340 -0.000 0.000 0.206 61 Q C 1.910 177.905 176.000 -0.009 0.000 0.963 61 Q CA 0.733 56.563 55.803 0.045 0.000 0.894 61 Q CB -0.010 28.783 28.738 0.091 0.000 0.965 61 Q HN 0.476 nan 8.270 nan 0.000 0.475 62 K N 1.131 121.531 120.400 -0.001 0.000 2.009 62 K HA -0.181 4.138 4.320 -0.000 0.000 0.210 62 K C 1.782 178.370 176.600 -0.021 0.000 1.049 62 K CA 1.388 57.664 56.287 -0.019 0.000 0.929 62 K CB 0.176 32.677 32.500 0.001 0.000 0.714 62 K HN -0.008 nan 8.250 nan 0.000 0.440 63 K N -0.398 120.000 120.400 -0.003 0.000 2.103 63 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 63 K C 2.085 178.684 176.600 -0.000 0.000 1.052 63 K CA 0.914 57.201 56.287 0.000 0.000 0.945 63 K CB -0.011 32.494 32.500 0.008 0.000 0.722 63 K HN 0.173 nan 8.250 nan 0.000 0.443 64 A N 1.526 124.348 122.820 0.003 0.000 1.933 64 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 64 A C 2.071 179.652 177.584 -0.004 0.000 1.175 64 A CA 1.209 53.251 52.037 0.009 0.000 0.628 64 A CB -0.537 18.478 19.000 0.026 0.000 0.814 64 A HN 0.159 nan 8.150 nan 0.000 0.444 65 I N -0.450 120.098 120.570 -0.037 0.000 2.252 65 I HA -0.195 3.974 4.170 -0.000 0.000 0.245 65 I C 2.401 178.502 176.117 -0.028 0.000 1.102 65 I CA 1.163 62.425 61.300 -0.064 0.000 1.385 65 I CB -0.357 37.545 38.000 -0.165 0.000 1.064 65 I HN 0.261 nan 8.210 nan 0.000 0.414 66 E N 0.671 120.859 120.200 -0.021 0.000 2.077 66 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 66 E C 2.152 178.759 176.600 0.012 0.000 0.989 66 E CA 1.003 57.402 56.400 -0.002 0.000 0.800 66 E CB -0.393 29.306 29.700 -0.002 0.000 0.746 66 E HN 0.436 nan 8.360 nan 0.000 0.452 67 R N 0.163 120.669 120.500 0.009 0.000 2.081 67 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 67 R C 2.295 178.608 176.300 0.022 0.000 1.131 67 R CA 1.508 57.617 56.100 0.015 0.000 0.960 67 R CB -0.175 30.132 30.300 0.012 0.000 0.856 67 R HN 0.052 nan 8.270 nan 0.000 0.436 68 M N 1.270 120.884 119.600 0.023 0.000 2.117 68 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 68 M C 1.582 177.915 176.300 0.055 0.000 1.065 68 M CA 1.836 57.156 55.300 0.034 0.000 1.114 68 M CB -0.027 32.593 32.600 0.033 0.000 1.361 68 M HN 0.015 nan 8.290 nan 0.000 0.408 69 K N -0.430 120.004 120.400 0.057 0.000 2.211 69 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 69 K C 1.523 178.184 176.600 0.101 0.000 1.050 69 K CA 1.246 57.590 56.287 0.094 0.000 0.945 69 K CB -0.229 32.316 32.500 0.074 0.000 0.732 69 K HN 0.376 nan 8.250 nan 0.000 0.451 70 D N 0.170 120.605 120.400 0.058 0.000 2.117 70 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 70 D C 1.792 178.107 176.300 0.025 0.000 0.982 70 D CA 1.230 55.252 54.000 0.036 0.000 0.828 70 D CB -0.204 40.609 40.800 0.021 0.000 0.967 70 D HN 0.081 nan 8.370 nan 0.000 0.464 71 T N 1.210 115.784 114.554 0.033 0.000 2.777 71 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 71 T C 2.222 176.947 174.700 0.043 0.000 1.040 71 T CA 0.520 62.638 62.100 0.029 0.000 1.141 71 T CB -0.201 68.685 68.868 0.030 0.000 0.868 71 T HN 0.110 nan 8.240 nan 0.000 0.444 72 L N 0.504 121.775 121.223 0.079 0.000 2.046 72 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 72 L C 2.859 179.758 176.870 0.048 0.000 1.077 72 L CA 1.330 56.243 54.840 0.122 0.000 0.747 72 L CB -0.508 41.674 42.059 0.206 0.000 0.896 72 L HN 0.171 nan 8.230 nan 0.000 0.432 73 R N 0.407 120.867 120.500 -0.067 0.000 2.066 73 R HA -0.197 4.143 4.340 -0.000 0.000 0.232 73 R C 2.308 178.492 176.300 -0.193 0.000 1.131 73 R CA 1.627 57.470 56.100 -0.428 0.000 0.955 73 R CB -0.237 29.840 30.300 -0.372 0.000 0.851 73 R HN 0.186 nan 8.270 nan 0.000 0.432 74 I N 0.826 121.345 120.570 -0.085 0.000 2.394 74 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 74 I C 1.651 177.746 176.117 -0.035 0.000 1.136 74 I CA 1.631 62.899 61.300 -0.054 0.000 1.425 74 I CB -0.202 37.779 38.000 -0.032 0.000 1.079 74 I HN 0.158 nan 8.210 nan 0.000 0.425 75 T N -0.401 114.151 114.554 -0.004 0.000 2.737 75 T HA -0.225 4.125 4.350 -0.000 0.000 0.265 75 T C 1.720 176.429 174.700 0.015 0.000 1.038 75 T CA 1.930 64.042 62.100 0.020 0.000 1.144 75 T CB -0.534 68.371 68.868 0.063 0.000 0.866 75 T HN 0.481 nan 8.240 nan 0.000 0.434 76 Y N 1.892 122.140 120.300 -0.086 0.000 2.114 76 Y HA -0.081 4.469 4.550 -0.000 0.000 0.284 76 Y C 2.007 177.850 175.900 -0.096 0.000 1.143 76 Y CA 1.213 59.257 58.100 -0.094 0.000 1.135 76 Y CB -0.616 37.748 38.460 -0.159 0.000 0.980 76 Y HN 0.104 nan 8.280 nan 0.000 0.499 77 L N -0.222 120.882 121.223 -0.199 0.000 2.079 77 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 77 L C 2.274 179.016 176.870 -0.213 0.000 1.081 77 L CA 1.990 56.689 54.840 -0.235 0.000 0.752 77 L CB -1.011 40.993 42.059 -0.091 0.000 0.896 77 L HN 0.429 nan 8.230 nan 0.000 0.433 78 T N -4.266 110.200 114.554 -0.146 0.000 3.129 78 T HA 0.058 4.408 4.350 -0.000 0.000 0.251 78 T C 0.625 175.259 174.700 -0.109 0.000 1.117 78 T CA -0.176 61.861 62.100 -0.105 0.000 1.034 78 T CB -0.136 68.695 68.868 -0.062 0.000 0.968 78 T HN 0.382 nan 8.240 nan 0.000 0.526 79 E N 0.816 120.918 120.200 -0.163 0.000 2.440 79 E HA -0.150 4.200 4.350 -0.000 0.000 0.246 79 E C -0.715 175.855 176.600 -0.049 0.000 1.165 79 E CA 0.401 56.723 56.400 -0.130 0.000 0.726 79 E CB -2.166 27.459 29.700 -0.124 0.000 1.271 79 E HN 0.521 nan 8.360 nan 0.000 0.397 80 T N 1.048 115.586 114.554 -0.027 0.000 2.884 80 T HA 0.120 4.470 4.350 -0.000 0.000 0.298 80 T C 0.405 175.131 174.700 0.043 0.000 0.998 80 T CA -0.290 61.813 62.100 0.006 0.000 1.124 80 T CB 1.104 69.976 68.868 0.006 0.000 0.931 80 T HN 0.065 nan 8.240 nan 0.000 0.531 81 K N 3.667 124.093 120.400 0.043 0.000 2.339 81 K HA 0.255 4.575 4.320 -0.000 0.000 0.286 81 K C -0.254 176.384 176.600 0.064 0.000 1.050 81 K CA -0.188 56.137 56.287 0.063 0.000 0.956 81 K CB 0.336 32.861 32.500 0.042 0.000 0.990 81 K HN 0.554 nan 8.250 nan 0.000 0.475 82 I N 3.668 124.296 120.570 0.096 0.000 2.365 82 I HA -0.036 4.134 4.170 -0.000 0.000 0.291 82 I C 1.060 177.173 176.117 -0.007 0.000 1.004 82 I CA -0.194 61.144 61.300 0.063 0.000 1.311 82 I CB 1.424 39.503 38.000 0.132 0.000 1.401 82 I HN 0.747 nan 8.210 nan 0.000 0.491 83 D N 5.430 125.816 120.400 -0.023 0.000 2.178 83 D HA 0.064 4.704 4.640 -0.000 0.000 0.217 83 D C 0.259 176.514 176.300 -0.076 0.000 0.992 83 D CA 1.486 55.462 54.000 -0.040 0.000 0.895 83 D CB 0.488 41.274 40.800 -0.024 0.000 1.031 83 D HN 0.385 nan 8.370 nan 0.000 0.453 84 K N -0.592 119.762 120.400 -0.077 0.000 2.350 84 K HA 0.642 4.962 4.320 -0.000 0.000 0.241 84 K C -1.041 175.480 176.600 -0.131 0.000 0.994 84 K CA -0.786 55.442 56.287 -0.097 0.000 0.839 84 K CB 2.500 34.955 32.500 -0.074 0.000 1.244 84 K HN 0.033 nan 8.250 nan 0.000 0.443 85 L N 1.501 122.628 121.223 -0.159 0.000 2.441 85 L HA 0.318 4.658 4.340 -0.000 0.000 0.270 85 L C -1.055 175.711 176.870 -0.174 0.000 0.973 85 L CA -0.913 53.794 54.840 -0.222 0.000 0.842 85 L CB 1.877 43.667 42.059 -0.449 0.000 1.239 85 L HN 0.734 nan 8.230 nan 0.000 0.406 86 c N 5.794 124.278 118.600 -0.193 0.000 2.394 86 c HA 0.692 5.262 4.570 -0.000 0.000 0.362 86 c C 0.300 174.212 174.090 -0.296 0.000 1.268 86 c CA -0.353 55.842 56.329 -0.224 0.000 1.828 86 c CB -0.170 42.181 42.510 -0.264 0.000 2.442 86 c HN 0.578 nan 8.230 nan 0.000 0.549 87 V N 4.907 124.702 119.914 -0.199 0.000 3.040 87 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 87 V C -0.903 175.134 176.094 -0.096 0.000 1.115 87 V CA -0.906 61.316 62.300 -0.131 0.000 0.998 87 V CB 1.761 33.661 31.823 0.129 0.000 1.042 87 V HN 0.903 nan 8.190 nan 0.000 0.433 88 W N 3.709 125.069 121.300 0.100 0.000 2.387 88 W HA 0.322 4.982 4.660 -0.000 0.000 0.310 88 W C 0.638 177.236 176.519 0.133 0.000 1.181 88 W CA -0.179 57.223 57.345 0.095 0.000 1.333 88 W CB 1.184 30.683 29.460 0.065 0.000 1.286 88 W HN 1.028 nan 8.180 nan 0.000 0.455 89 N N 1.023 119.915 118.700 0.320 0.000 2.461 89 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 89 N C 0.611 176.244 175.510 0.204 0.000 1.134 89 N CA 0.417 53.624 53.050 0.261 0.000 0.878 89 N CB -0.453 38.172 38.487 0.229 0.000 0.972 89 N HN 0.278 nan 8.380 nan 0.000 0.456 90 N N 0.041 118.869 118.700 0.212 0.000 2.362 90 N HA 0.002 4.742 4.740 -0.000 0.000 0.204 90 N C -0.589 174.981 175.510 0.101 0.000 1.166 90 N CA 0.074 53.206 53.050 0.136 0.000 0.831 90 N CB 0.233 38.789 38.487 0.116 0.000 1.008 90 N HN -0.026 nan 8.380 nan 0.000 0.472 91 K N -0.479 119.998 120.400 0.129 0.000 2.426 91 K HA 0.430 4.750 4.320 -0.000 0.000 0.251 91 K C -1.041 175.613 176.600 0.089 0.000 0.941 91 K CA -0.416 55.927 56.287 0.094 0.000 0.808 91 K CB 1.933 34.499 32.500 0.110 0.000 1.265 91 K HN -0.064 nan 8.250 nan 0.000 0.432 92 T N 3.764 118.349 114.554 0.052 0.000 2.815 92 T HA 0.389 4.739 4.350 -0.000 0.000 0.289 92 T C -2.129 172.581 174.700 0.015 0.000 1.000 92 T CA -1.189 60.928 62.100 0.029 0.000 0.958 92 T CB 1.494 70.370 68.868 0.014 0.000 0.944 92 T HN 0.377 nan 8.240 nan 0.000 0.442 93 P HA 0.223 nan 4.420 nan 0.000 0.274 93 P C -0.351 176.992 177.300 0.072 0.000 1.256 93 P CA -0.665 62.429 63.100 -0.010 0.000 0.795 93 P CB 0.710 32.371 31.700 -0.065 0.000 1.038 94 N N -0.329 118.428 118.700 0.095 0.000 2.357 94 N HA 0.052 4.792 4.740 -0.000 0.000 0.257 94 N C 0.308 176.020 175.510 0.337 0.000 1.250 94 N CA 0.176 53.380 53.050 0.257 0.000 0.862 94 N CB 0.147 38.850 38.487 0.361 0.000 1.066 94 N HN 0.322 nan 8.380 nan 0.000 0.468 95 S N 2.813 118.719 115.700 0.343 0.000 2.513 95 S HA 0.267 4.737 4.470 -0.000 0.000 0.276 95 S C 0.112 174.937 174.600 0.375 0.000 1.254 95 S CA -0.829 57.597 58.200 0.375 0.000 1.053 95 S CB 0.242 63.696 63.200 0.422 0.000 0.958 95 S HN 0.310 nan 8.310 nan 0.000 0.491 96 I N 4.683 125.406 120.570 0.255 0.000 2.471 96 I HA 0.178 4.348 4.170 -0.000 0.000 0.286 96 I C 1.120 177.264 176.117 0.044 0.000 1.079 96 I CA -0.248 61.099 61.300 0.079 0.000 1.398 96 I CB 1.032 39.059 38.000 0.046 0.000 1.403 96 I HN 0.840 nan 8.210 nan 0.000 0.530 97 A N 5.432 128.067 122.820 -0.308 0.000 2.055 97 A HA 0.706 5.026 4.320 -0.000 0.000 0.205 97 A C 0.780 178.171 177.584 -0.322 0.000 1.235 97 A CA 0.597 52.276 52.037 -0.596 0.000 0.822 97 A CB 0.358 18.393 19.000 -1.608 0.000 0.903 97 A HN 0.765 nan 8.150 nan 0.000 0.473 98 A N -0.930 121.734 122.820 -0.260 0.000 2.605 98 A HA 0.670 4.990 4.320 -0.000 0.000 0.294 98 A C -1.374 176.131 177.584 -0.132 0.000 1.062 98 A CA -0.227 51.712 52.037 -0.162 0.000 0.682 98 A CB 0.687 19.586 19.000 -0.169 0.000 1.278 98 A HN 0.685 nan 8.150 nan 0.000 0.410 99 I N 1.141 121.661 120.570 -0.083 0.000 2.686 99 I HA 0.711 4.881 4.170 -0.000 0.000 0.295 99 I C -0.387 175.701 176.117 -0.048 0.000 1.114 99 I CA -0.286 60.974 61.300 -0.068 0.000 1.038 99 I CB 2.240 40.221 38.000 -0.031 0.000 1.238 99 I HN 0.960 nan 8.210 nan 0.000 0.420 100 S N 7.173 122.844 115.700 -0.048 0.000 2.542 100 S HA 0.789 5.259 4.470 -0.000 0.000 0.293 100 S C -0.960 173.627 174.600 -0.023 0.000 1.089 100 S CA -0.836 57.344 58.200 -0.034 0.000 0.961 100 S CB 2.048 65.224 63.200 -0.039 0.000 1.062 100 S HN 0.635 nan 8.310 nan 0.000 0.483 101 M N 2.120 121.712 119.600 -0.013 0.000 2.267 101 M HA 0.460 4.940 4.480 -0.000 0.000 0.289 101 M C -0.846 175.451 176.300 -0.005 0.000 1.043 101 M CA -0.245 55.053 55.300 -0.003 0.000 0.928 101 M CB 2.475 35.078 32.600 0.005 0.000 1.613 101 M HN 0.727 nan 8.290 nan 0.000 0.450 102 E N 1.846 122.046 120.200 0.000 0.000 2.202 102 E HA 0.396 4.746 4.350 -0.000 0.000 0.272 102 E C -0.995 175.611 176.600 0.011 0.000 0.951 102 E CA -0.706 55.697 56.400 0.005 0.000 0.813 102 E CB 2.226 31.935 29.700 0.015 0.000 1.151 102 E HN 0.297 nan 8.360 nan 0.000 0.398 103 K N 4.705 125.110 120.400 0.007 0.000 2.499 103 K HA 0.201 4.521 4.320 -0.000 0.000 0.215 103 K C -0.461 176.158 176.600 0.032 0.000 1.041 103 K CA -0.416 55.878 56.287 0.011 0.000 1.031 103 K CB -0.331 32.165 32.500 -0.006 0.000 1.479 103 K HN 0.457 nan 8.250 nan 0.000 0.518 104 L N 1.563 122.818 121.223 0.054 0.000 3.533 104 L HA -0.319 4.021 4.340 -0.000 0.000 0.330 104 L C -0.954 176.028 176.870 0.185 0.000 1.150 104 L CA 1.478 56.371 54.840 0.088 0.000 1.275 104 L CB -0.584 41.515 42.059 0.067 0.000 1.288 104 L HN 0.849 nan 8.230 nan 0.000 0.535 105 Y N -1.739 118.559 120.300 -0.004 0.000 1.712 105 Y HA 0.245 4.795 4.550 -0.000 0.000 0.302 105 Y C 0.366 176.263 175.900 -0.004 0.000 1.129 105 Y CA 0.179 58.277 58.100 -0.004 0.000 1.933 105 Y CB -0.765 37.691 38.460 -0.005 0.000 1.183 105 Y HN 0.690 nan 8.280 nan 0.000 0.379 106 A N 3.020 125.876 122.820 0.060 0.000 2.070 106 A HA 0.033 4.353 4.320 -0.000 0.000 0.220 106 A C 2.233 179.660 177.584 -0.261 0.000 1.159 106 A CA 1.848 53.841 52.037 -0.074 0.000 0.656 106 A CB -0.766 18.228 19.000 -0.010 0.000 0.800 106 A HN 1.435 nan 8.150 nan 0.000 0.453 107 G N -0.798 107.654 108.800 -0.580 0.000 2.485 107 G HA2 0.227 4.187 3.960 -0.000 0.000 0.221 107 G HA3 0.227 4.187 3.960 -0.000 0.000 0.221 107 G C 0.907 175.424 174.900 -0.637 0.000 1.115 107 G CA 1.253 45.887 45.100 -0.777 0.000 0.751 107 G HN 1.861 nan 8.290 nan 0.000 0.567 108 A N -2.612 119.834 122.820 -0.625 0.000 4.772 108 A HA 0.002 4.322 4.320 -0.000 0.000 0.553 108 A C 0.484 177.929 177.584 -0.231 0.000 1.107 108 A CA 0.209 52.058 52.037 -0.313 0.000 0.419 108 A CB -1.344 17.544 19.000 -0.186 0.000 3.151 108 A HN 1.652 nan 8.150 nan 0.000 0.491 109 V N 0.000 119.845 119.914 -0.114 0.000 2.409 109 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 109 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 109 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556