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 1b44_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQSITELcS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MEKLAG 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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 P HA 0.244 nan 4.420 nan 0.000 0.269 2 P C -0.321 176.977 177.300 -0.002 0.000 1.209 2 P CA 0.104 63.203 63.100 -0.002 0.000 0.776 2 P CB 0.688 32.392 31.700 0.005 0.000 0.876 3 Q N -0.337 119.460 119.800 -0.006 0.000 2.219 3 Q HA 0.222 4.562 4.340 -0.000 0.000 0.209 3 Q C 0.453 176.448 176.000 -0.009 0.000 0.854 3 Q CA -0.046 55.754 55.803 -0.006 0.000 0.960 3 Q CB 0.676 29.410 28.738 -0.007 0.000 1.116 3 Q HN 0.482 nan 8.270 nan 0.000 0.500 4 S N -0.273 115.420 115.700 -0.011 0.000 2.550 4 S HA 0.331 4.801 4.470 -0.000 0.000 0.270 4 S C 0.160 174.748 174.600 -0.020 0.000 1.145 4 S CA -0.752 57.438 58.200 -0.016 0.000 0.852 4 S CB 1.567 64.756 63.200 -0.019 0.000 1.119 4 S HN 0.312 nan 8.310 nan 0.000 0.465 5 I N 2.918 123.471 120.570 -0.029 0.000 2.315 5 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 5 I C 1.781 177.869 176.117 -0.049 0.000 1.117 5 I CA 1.916 63.191 61.300 -0.043 0.000 1.404 5 I CB -0.253 37.713 38.000 -0.056 0.000 1.071 5 I HN 0.836 nan 8.210 nan 0.000 0.419 6 T N -0.034 114.493 114.554 -0.045 0.000 2.821 6 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 6 T C 1.718 176.398 174.700 -0.034 0.000 1.046 6 T CA 1.645 63.717 62.100 -0.047 0.000 1.139 6 T CB -0.279 68.564 68.868 -0.043 0.000 0.871 6 T HN 0.493 nan 8.240 nan 0.000 0.454 7 E N 0.654 120.839 120.200 -0.025 0.000 2.106 7 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 7 E C 2.151 178.747 176.600 -0.007 0.000 0.984 7 E CA 0.558 56.947 56.400 -0.018 0.000 0.806 7 E CB -0.155 29.536 29.700 -0.016 0.000 0.750 7 E HN 0.450 nan 8.360 nan 0.000 0.458 8 L N 0.126 121.352 121.223 0.005 0.000 2.093 8 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 8 L C 2.473 179.406 176.870 0.106 0.000 1.085 8 L CA 1.102 55.973 54.840 0.053 0.000 0.755 8 L CB -0.257 41.828 42.059 0.044 0.000 0.904 8 L HN 0.296 nan 8.230 nan 0.000 0.435 9 c N -0.540 118.073 118.600 0.021 0.000 2.432 9 c HA -0.092 4.478 4.570 -0.000 0.000 0.280 9 c C 2.935 177.049 174.090 0.041 0.000 1.353 9 c CA 1.266 57.592 56.329 -0.004 0.000 1.766 9 c CB -0.909 41.545 42.510 -0.094 0.000 1.924 9 c HN 0.641 nan 8.230 nan 0.000 0.509 10 S N 0.277 115.984 115.700 0.011 0.000 2.474 10 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 10 S C 1.429 176.003 174.600 -0.043 0.000 0.997 10 S CA 0.900 59.093 58.200 -0.011 0.000 0.949 10 S CB -0.331 62.855 63.200 -0.024 0.000 0.766 10 S HN 0.729 nan 8.310 nan 0.000 0.517 11 E N -0.361 119.799 120.200 -0.067 0.000 2.502 11 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 11 E C -0.750 175.527 176.600 -0.539 0.000 1.062 11 E CA 0.379 56.606 56.400 -0.289 0.000 0.867 11 E CB 0.199 29.674 29.700 -0.375 0.000 0.888 11 E HN 0.517 nan 8.360 nan 0.000 0.510 12 Y N -0.625 119.594 120.300 -0.134 0.000 2.536 12 Y HA 0.295 4.845 4.550 -0.000 0.000 0.347 12 Y C 0.350 176.202 175.900 -0.081 0.000 1.000 12 Y CA -1.226 56.800 58.100 -0.123 0.000 1.051 12 Y CB 1.004 39.456 38.460 -0.013 0.000 1.259 12 Y HN -0.046 nan 8.280 nan 0.000 0.468 13 H N 1.153 120.380 119.070 0.262 0.000 2.487 13 H HA 0.249 4.805 4.556 -0.000 0.000 0.333 13 H C 0.089 175.568 175.328 0.252 0.000 1.114 13 H CA -0.508 55.652 56.048 0.186 0.000 1.310 13 H CB 0.941 30.788 29.762 0.141 0.000 1.462 13 H HN 0.755 nan 8.280 nan 0.000 0.516 14 N N -1.200 117.690 118.700 0.316 0.000 2.878 14 N HA -0.180 4.560 4.740 -0.000 0.000 0.247 14 N C -0.319 175.332 175.510 0.234 0.000 1.021 14 N CA 1.106 54.320 53.050 0.274 0.000 0.873 14 N CB -0.983 37.702 38.487 0.330 0.000 1.128 14 N HN 0.732 nan 8.380 nan 0.000 0.571 15 T N -2.347 112.273 114.554 0.110 0.000 2.912 15 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 15 T C -0.277 174.383 174.700 -0.066 0.000 0.989 15 T CA -0.598 61.446 62.100 -0.094 0.000 0.995 15 T CB 2.781 71.497 68.868 -0.254 0.000 1.077 15 T HN 0.226 nan 8.240 nan 0.000 0.531 16 Q N 0.319 120.042 119.800 -0.129 0.000 2.503 16 Q HA 0.380 4.720 4.340 -0.000 0.000 0.268 16 Q C -1.911 173.956 176.000 -0.221 0.000 0.982 16 Q CA -0.843 54.856 55.803 -0.174 0.000 0.907 16 Q CB 1.822 30.433 28.738 -0.213 0.000 1.467 16 Q HN 0.650 nan 8.270 nan 0.000 0.394 17 I N 3.365 123.791 120.570 -0.240 0.000 2.395 17 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 17 I C -0.858 175.103 176.117 -0.259 0.000 1.023 17 I CA -0.074 61.110 61.300 -0.193 0.000 1.350 17 I CB 0.437 38.356 38.000 -0.135 0.000 1.409 17 I HN 0.617 nan 8.210 nan 0.000 0.507 18 Y N 3.578 123.815 120.300 -0.105 0.000 2.338 18 Y HA 0.227 4.777 4.550 -0.000 0.000 0.328 18 Y C 0.511 176.339 175.900 -0.121 0.000 0.965 18 Y CA -0.722 57.329 58.100 -0.082 0.000 1.208 18 Y CB 1.601 40.027 38.460 -0.057 0.000 1.132 18 Y HN 0.413 nan 8.280 nan 0.000 0.469 19 T N 5.720 120.317 114.554 0.071 0.000 2.775 19 T HA 0.109 4.459 4.350 -0.000 0.000 0.281 19 T C 1.545 176.223 174.700 -0.036 0.000 0.908 19 T CA 0.029 62.127 62.100 -0.004 0.000 1.123 19 T CB 0.131 68.995 68.868 -0.007 0.000 0.879 19 T HN 0.451 nan 8.240 nan 0.000 0.547 20 I N 2.770 123.265 120.570 -0.125 0.000 2.235 20 I HA -0.021 4.149 4.170 -0.000 0.000 0.241 20 I C 1.661 177.684 176.117 -0.156 0.000 1.085 20 I CA 0.700 61.847 61.300 -0.255 0.000 1.378 20 I CB -1.340 36.372 38.000 -0.479 0.000 1.076 20 I HN 0.671 nan 8.210 nan 0.000 0.415 21 N N 1.985 120.629 118.700 -0.094 0.000 2.707 21 N HA -0.243 4.497 4.740 -0.000 0.000 0.253 21 N C -0.679 174.825 175.510 -0.009 0.000 0.998 21 N CA 0.926 53.954 53.050 -0.037 0.000 0.751 21 N CB -0.704 37.770 38.487 -0.022 0.000 0.920 21 N HN 0.576 nan 8.380 nan 0.000 0.539 22 D N -1.272 119.133 120.400 0.008 0.000 2.622 22 D HA 0.317 4.957 4.640 -0.000 0.000 0.255 22 D C -1.023 175.408 176.300 0.218 0.000 1.246 22 D CA -0.672 53.388 54.000 0.100 0.000 0.795 22 D CB 0.866 41.739 40.800 0.121 0.000 1.369 22 D HN 0.345 nan 8.370 nan 0.000 0.425 23 K N 1.206 121.738 120.400 0.221 0.000 2.126 23 K HA 0.497 4.817 4.320 -0.000 0.000 0.257 23 K C 0.102 176.891 176.600 0.316 0.000 1.007 23 K CA -0.647 55.772 56.287 0.220 0.000 0.928 23 K CB 0.891 33.451 32.500 0.100 0.000 1.013 23 K HN 0.377 nan 8.250 nan 0.000 0.473 24 I N 2.664 123.355 120.570 0.201 0.000 2.648 24 I HA -0.103 4.067 4.170 -0.000 0.000 0.284 24 I C 1.195 177.336 176.117 0.041 0.000 1.153 24 I CA -0.302 60.961 61.300 -0.062 0.000 1.426 24 I CB 0.670 38.682 38.000 0.021 0.000 1.381 24 I HN 0.683 nan 8.210 nan 0.000 0.571 25 L N 5.744 126.904 121.223 -0.105 0.000 2.145 25 L HA 0.096 4.436 4.340 -0.000 0.000 0.201 25 L C 0.868 177.806 176.870 0.115 0.000 1.075 25 L CA 1.275 56.136 54.840 0.035 0.000 0.773 25 L CB 0.054 42.113 42.059 -0.000 0.000 0.936 25 L HN 0.758 nan 8.230 nan 0.000 0.451 26 S N -1.811 113.865 115.700 -0.040 0.000 2.548 26 S HA 0.409 4.879 4.470 -0.000 0.000 0.276 26 S C -1.234 173.200 174.600 -0.276 0.000 1.129 26 S CA -0.570 57.565 58.200 -0.109 0.000 0.931 26 S CB 1.072 64.218 63.200 -0.089 0.000 1.068 26 S HN 0.179 nan 8.310 nan 0.000 0.480 27 Y N 2.108 121.994 120.300 -0.690 0.000 2.328 27 Y HA 0.614 5.164 4.550 -0.000 0.000 0.337 27 Y C -0.700 174.983 175.900 -0.362 0.000 0.966 27 Y CA -0.114 57.614 58.100 -0.621 0.000 1.136 27 Y CB 1.677 39.525 38.460 -1.019 0.000 1.170 27 Y HN 0.822 nan 8.280 nan 0.000 0.470 28 T N 6.834 120.979 114.554 -0.680 0.000 2.812 28 T HA 0.289 4.639 4.350 -0.000 0.000 0.282 28 T C -1.312 172.990 174.700 -0.664 0.000 0.990 28 T CA -0.782 61.015 62.100 -0.505 0.000 0.960 28 T CB 1.144 69.840 68.868 -0.288 0.000 0.948 28 T HN 0.681 nan 8.240 nan 0.000 0.438 29 E N 2.024 121.935 120.200 -0.482 0.000 2.256 29 E HA 0.534 4.884 4.350 -0.000 0.000 0.268 29 E C -1.368 175.138 176.600 -0.157 0.000 0.877 29 E CA -0.546 55.645 56.400 -0.348 0.000 0.757 29 E CB 1.589 31.134 29.700 -0.258 0.000 1.183 29 E HN 0.535 nan 8.360 nan 0.000 0.418 30 S N 4.073 119.702 115.700 -0.118 0.000 2.521 30 S HA 0.389 4.859 4.470 -0.000 0.000 0.295 30 S C 0.232 174.806 174.600 -0.044 0.000 1.098 30 S CA -0.629 57.529 58.200 -0.070 0.000 0.999 30 S CB 0.944 64.104 63.200 -0.068 0.000 1.034 30 S HN 0.678 nan 8.310 nan 0.000 0.483 31 M N 3.693 123.276 119.600 -0.028 0.000 2.346 31 M HA 0.597 5.077 4.480 -0.000 0.000 0.280 31 M C 0.463 176.753 176.300 -0.016 0.000 1.075 31 M CA -0.512 54.778 55.300 -0.017 0.000 0.989 31 M CB 0.240 32.834 32.600 -0.008 0.000 1.447 31 M HN 0.497 nan 8.290 nan 0.000 0.511 32 A N 1.854 124.662 122.820 -0.020 0.000 2.531 32 A HA 0.519 4.839 4.320 -0.000 0.000 0.236 32 A C 0.887 178.462 177.584 -0.014 0.000 1.062 32 A CA 0.256 52.282 52.037 -0.017 0.000 0.760 32 A CB -0.401 18.587 19.000 -0.021 0.000 0.995 32 A HN 0.631 nan 8.150 nan 0.000 0.501 33 G N 0.710 109.504 108.800 -0.011 0.000 2.265 33 G HA2 0.318 4.278 3.960 -0.000 0.000 0.240 33 G HA3 0.318 4.278 3.960 -0.000 0.000 0.240 33 G C 0.629 175.523 174.900 -0.009 0.000 1.270 33 G CA 0.492 45.586 45.100 -0.009 0.000 0.901 33 G HN 1.017 nan 8.290 nan 0.000 0.507 34 K N -0.063 120.333 120.400 -0.007 0.000 3.529 34 K HA -0.174 4.146 4.320 -0.000 0.000 0.313 34 K C 0.688 177.284 176.600 -0.007 0.000 1.316 34 K CA 1.337 57.620 56.287 -0.006 0.000 0.988 34 K CB -0.476 32.020 32.500 -0.006 0.000 1.252 34 K HN 0.413 nan 8.250 nan 0.000 0.438 35 R N 1.278 121.771 120.500 -0.012 0.000 2.795 35 R HA 0.143 4.483 4.340 -0.000 0.000 0.320 35 R C -1.143 175.143 176.300 -0.023 0.000 1.223 35 R CA -0.154 55.936 56.100 -0.017 0.000 1.305 35 R CB 0.513 30.800 30.300 -0.022 0.000 1.318 35 R HN 0.170 nan 8.270 nan 0.000 0.636 36 E N 2.065 122.255 120.200 -0.018 0.000 1.924 36 E HA 0.264 4.614 4.350 -0.000 0.000 0.261 36 E C 0.600 177.185 176.600 -0.026 0.000 1.088 36 E CA 0.011 56.398 56.400 -0.022 0.000 0.909 36 E CB 0.500 30.191 29.700 -0.015 0.000 1.112 36 E HN 0.312 nan 8.360 nan 0.000 0.425 37 M N -1.244 118.332 119.600 -0.040 0.000 3.079 37 M HA 0.722 5.202 4.480 -0.000 0.000 0.277 37 M C -1.272 174.974 176.300 -0.089 0.000 1.317 37 M CA -1.237 54.037 55.300 -0.044 0.000 0.793 37 M CB 1.524 34.106 32.600 -0.030 0.000 1.690 37 M HN -0.044 nan 8.290 nan 0.000 0.451 38 V N 1.376 121.234 119.914 -0.093 0.000 2.709 38 V HA 0.634 4.754 4.120 -0.000 0.000 0.308 38 V C -1.038 174.973 176.094 -0.138 0.000 1.062 38 V CA -0.513 61.675 62.300 -0.186 0.000 0.901 38 V CB 2.219 33.950 31.823 -0.152 0.000 1.003 38 V HN 0.722 nan 8.190 nan 0.000 0.425 39 I N 5.760 126.201 120.570 -0.215 0.000 2.447 39 I HA 0.578 4.748 4.170 -0.000 0.000 0.287 39 I C -0.593 175.424 176.117 -0.166 0.000 1.023 39 I CA -0.520 60.700 61.300 -0.133 0.000 1.083 39 I CB 1.781 39.704 38.000 -0.128 0.000 1.245 39 I HN 0.593 nan 8.210 nan 0.000 0.434 40 I N 2.951 123.481 120.570 -0.067 0.000 2.530 40 I HA 0.829 4.999 4.170 -0.000 0.000 0.297 40 I C -0.146 175.883 176.117 -0.147 0.000 1.011 40 I CA -0.297 60.933 61.300 -0.117 0.000 1.107 40 I CB 2.227 40.200 38.000 -0.046 0.000 1.285 40 I HN 0.581 nan 8.210 nan 0.000 0.436 41 T N 1.590 115.962 114.554 -0.303 0.000 2.906 41 T HA 0.740 5.090 4.350 -0.000 0.000 0.295 41 T C -0.923 173.494 174.700 -0.471 0.000 1.075 41 T CA -0.515 61.434 62.100 -0.252 0.000 1.005 41 T CB 1.728 70.514 68.868 -0.137 0.000 1.136 41 T HN 0.486 nan 8.240 nan 0.000 0.498 42 F N 0.373 120.345 119.950 0.037 0.000 2.618 42 F HA 0.529 5.056 4.527 -0.000 0.000 0.332 42 F C 1.637 177.454 175.800 0.028 0.000 1.061 42 F CA -1.440 56.598 58.000 0.063 0.000 0.974 42 F CB 1.974 41.031 39.000 0.095 0.000 1.310 42 F HN 0.792 nan 8.300 nan 0.000 0.491 43 K N -1.147 119.389 120.400 0.227 0.000 2.442 43 K HA -0.081 4.239 4.320 -0.000 0.000 0.198 43 K C 1.328 177.988 176.600 0.100 0.000 1.042 43 K CA 1.545 57.905 56.287 0.123 0.000 0.958 43 K CB -0.360 32.199 32.500 0.099 0.000 0.766 43 K HN 0.578 nan 8.250 nan 0.000 0.474 44 S N -0.238 115.540 115.700 0.129 0.000 2.481 44 S HA 0.098 4.568 4.470 -0.000 0.000 0.231 44 S C 1.652 176.275 174.600 0.038 0.000 0.996 44 S CA 0.503 58.746 58.200 0.071 0.000 0.942 44 S CB -0.247 62.988 63.200 0.057 0.000 0.768 44 S HN 0.675 nan 8.310 nan 0.000 0.520 45 G N 0.763 109.589 108.800 0.043 0.000 2.259 45 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.217 45 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.217 45 G C 0.290 175.150 174.900 -0.066 0.000 1.001 45 G CA -0.157 44.937 45.100 -0.010 0.000 0.627 45 G HN 1.338 nan 8.290 nan 0.000 0.501 46 A N 0.779 123.557 122.820 -0.070 0.000 2.546 46 A HA 0.557 4.877 4.320 -0.000 0.000 0.243 46 A C 0.572 177.915 177.584 -0.402 0.000 1.063 46 A CA 1.700 53.569 52.037 -0.280 0.000 0.757 46 A CB 0.120 18.994 19.000 -0.209 0.000 0.991 46 A HN 0.898 nan 8.150 nan 0.000 0.503 47 T N 2.703 116.827 114.554 -0.717 0.000 2.841 47 T HA 0.684 5.034 4.350 -0.000 0.000 0.283 47 T C -0.887 173.299 174.700 -0.857 0.000 1.000 47 T CA 0.015 61.771 62.100 -0.573 0.000 0.977 47 T CB 0.586 69.283 68.868 -0.285 0.000 0.979 47 T HN 0.397 nan 8.240 nan 0.000 0.446 48 F N 1.209 121.188 119.950 0.048 0.000 2.629 48 F HA 0.672 5.199 4.527 -0.000 0.000 0.316 48 F C 0.041 175.862 175.800 0.034 0.000 1.081 48 F CA -1.103 56.934 58.000 0.063 0.000 0.954 48 F CB 2.016 41.088 39.000 0.121 0.000 1.337 48 F HN 0.550 nan 8.300 nan 0.000 0.474 49 Q N -0.683 119.277 119.800 0.266 0.000 2.501 49 Q HA 0.828 5.168 4.340 -0.000 0.000 0.288 49 Q C -2.189 173.904 176.000 0.154 0.000 1.051 49 Q CA -1.124 54.765 55.803 0.143 0.000 0.788 49 Q CB 2.577 31.369 28.738 0.090 0.000 1.469 49 Q HN 0.393 nan 8.270 nan 0.000 0.416 50 V N 2.177 122.148 119.914 0.096 0.000 2.250 50 V HA 0.168 4.288 4.120 -0.000 0.000 0.268 50 V C -0.167 175.969 176.094 0.069 0.000 1.043 50 V CA -0.651 61.706 62.300 0.096 0.000 0.814 50 V CB 0.086 31.946 31.823 0.061 0.000 1.072 50 V HN 0.851 nan 8.190 nan 0.000 0.451 51 E N 2.591 122.856 120.200 0.107 0.000 2.492 51 E HA 0.110 4.460 4.350 -0.000 0.000 0.266 51 E C -0.240 176.411 176.600 0.085 0.000 1.047 51 E CA -0.503 55.956 56.400 0.098 0.000 0.968 51 E CB 0.602 30.371 29.700 0.115 0.000 0.960 51 E HN 0.300 nan 8.360 nan 0.000 0.452 52 V N 3.410 123.366 119.914 0.070 0.000 2.599 52 V HA 0.054 4.174 4.120 -0.000 0.000 0.300 52 V C -1.887 174.271 176.094 0.107 0.000 1.034 52 V CA -1.119 61.210 62.300 0.047 0.000 1.115 52 V CB 0.170 32.010 31.823 0.030 0.000 0.934 52 V HN 0.717 nan 8.190 nan 0.000 0.485 53 P HA 0.298 nan 4.420 nan 0.000 0.262 53 P C 0.364 177.764 177.300 0.166 0.000 1.199 53 P CA 0.685 63.810 63.100 0.042 0.000 0.763 53 P CB 0.636 32.299 31.700 -0.060 0.000 0.790 54 G N 1.023 110.017 108.800 0.324 0.000 2.933 54 G HA2 0.213 4.173 3.960 -0.000 0.000 0.203 54 G HA3 0.213 4.173 3.960 -0.000 0.000 0.203 54 G C 0.794 175.728 174.900 0.058 0.000 1.170 54 G CA -0.243 44.925 45.100 0.114 0.000 0.880 54 G HN 0.227 nan 8.290 nan 0.000 0.573 55 S N 0.832 116.516 115.700 -0.028 0.000 2.368 55 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 55 S C 2.342 176.869 174.600 -0.121 0.000 1.029 55 S CA 1.819 59.986 58.200 -0.055 0.000 0.988 55 S CB -0.270 62.896 63.200 -0.058 0.000 0.838 55 S HN 0.684 nan 8.310 nan 0.000 0.462 56 Q N 1.641 121.283 119.800 -0.263 0.000 2.368 56 Q HA -0.143 4.197 4.340 -0.000 0.000 0.210 56 Q C -0.259 175.471 176.000 -0.451 0.000 0.982 56 Q CA 1.218 56.775 55.803 -0.411 0.000 0.884 56 Q CB -0.623 27.761 28.738 -0.590 0.000 0.933 56 Q HN 0.586 nan 8.270 nan 0.000 0.460 57 H N 1.251 120.273 119.070 -0.081 0.000 2.463 57 H HA 0.466 5.022 4.556 -0.000 0.000 0.332 57 H C 0.381 175.697 175.328 -0.020 0.000 1.127 57 H CA -0.902 55.115 56.048 -0.052 0.000 1.238 57 H CB 1.306 31.043 29.762 -0.041 0.000 1.478 57 H HN 0.232 nan 8.280 nan 0.000 0.499 58 I N -1.299 119.345 120.570 0.122 0.000 2.664 58 I HA 0.220 4.390 4.170 -0.000 0.000 0.308 58 I C 0.900 177.060 176.117 0.072 0.000 0.984 58 I CA -0.690 60.657 61.300 0.077 0.000 1.213 58 I CB 1.235 39.276 38.000 0.068 0.000 1.379 58 I HN 0.351 nan 8.210 nan 0.000 0.501 59 D N 1.598 122.028 120.400 0.050 0.000 2.271 59 D HA -0.178 4.462 4.640 -0.000 0.000 0.207 59 D C 1.888 178.210 176.300 0.037 0.000 0.983 59 D CA 1.512 55.535 54.000 0.038 0.000 0.878 59 D CB 0.314 41.131 40.800 0.029 0.000 0.920 59 D HN 0.729 nan 8.370 nan 0.000 0.479 60 S N 0.464 116.192 115.700 0.047 0.000 2.338 60 S HA -0.165 4.305 4.470 -0.000 0.000 0.218 60 S C 1.857 176.486 174.600 0.049 0.000 1.032 60 S CA 1.036 59.265 58.200 0.048 0.000 0.999 60 S CB 0.017 63.253 63.200 0.059 0.000 0.905 60 S HN 0.267 nan 8.310 nan 0.000 0.439 61 Q N 0.546 120.386 119.800 0.065 0.000 2.297 61 Q HA -0.156 4.184 4.340 -0.000 0.000 0.208 61 Q C 2.024 178.026 176.000 0.002 0.000 0.981 61 Q CA 1.067 56.905 55.803 0.058 0.000 0.876 61 Q CB -0.179 28.627 28.738 0.113 0.000 0.921 61 Q HN 0.458 nan 8.270 nan 0.000 0.446 62 K N 1.471 121.870 120.400 -0.002 0.000 2.032 62 K HA -0.250 4.070 4.320 -0.000 0.000 0.218 62 K C 1.767 178.348 176.600 -0.030 0.000 1.054 62 K CA 1.875 58.145 56.287 -0.029 0.000 0.941 62 K CB 0.102 32.598 32.500 -0.006 0.000 0.720 62 K HN 0.077 nan 8.250 nan 0.000 0.449 63 K N -0.753 119.643 120.400 -0.008 0.000 2.116 63 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 63 K C 2.106 178.706 176.600 -0.001 0.000 1.052 63 K CA 0.886 57.171 56.287 -0.003 0.000 0.952 63 K CB -0.024 32.480 32.500 0.006 0.000 0.729 63 K HN 0.196 nan 8.250 nan 0.000 0.446 64 A N 1.549 124.372 122.820 0.005 0.000 2.019 64 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 64 A C 2.043 179.630 177.584 0.006 0.000 1.164 64 A CA 1.159 53.204 52.037 0.014 0.000 0.644 64 A CB -0.570 18.450 19.000 0.032 0.000 0.805 64 A HN 0.164 nan 8.150 nan 0.000 0.449 65 I N -0.584 119.970 120.570 -0.025 0.000 2.193 65 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 65 I C 2.360 178.464 176.117 -0.021 0.000 1.084 65 I CA 1.071 62.341 61.300 -0.050 0.000 1.365 65 I CB -0.365 37.546 38.000 -0.148 0.000 1.064 65 I HN 0.251 nan 8.210 nan 0.000 0.410 66 E N 0.709 120.898 120.200 -0.019 0.000 2.110 66 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 66 E C 2.107 178.716 176.600 0.014 0.000 0.988 66 E CA 1.029 57.428 56.400 -0.001 0.000 0.804 66 E CB -0.438 29.261 29.700 -0.002 0.000 0.745 66 E HN 0.426 nan 8.360 nan 0.000 0.458 67 R N 0.143 120.651 120.500 0.013 0.000 2.073 67 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 67 R C 2.325 178.642 176.300 0.029 0.000 1.134 67 R CA 1.642 57.754 56.100 0.019 0.000 0.952 67 R CB -0.199 30.111 30.300 0.017 0.000 0.850 67 R HN 0.062 nan 8.270 nan 0.000 0.433 68 M N 1.354 120.973 119.600 0.031 0.000 2.080 68 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 68 M C 1.663 178.001 176.300 0.063 0.000 1.068 68 M CA 1.866 57.192 55.300 0.043 0.000 1.109 68 M CB -0.122 32.505 32.600 0.045 0.000 1.342 68 M HN 0.031 nan 8.290 nan 0.000 0.405 69 K N -0.278 120.159 120.400 0.062 0.000 2.097 69 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 69 K C 1.649 178.316 176.600 0.112 0.000 1.049 69 K CA 1.460 57.805 56.287 0.096 0.000 0.933 69 K CB -0.392 32.151 32.500 0.072 0.000 0.717 69 K HN 0.416 nan 8.250 nan 0.000 0.442 70 D N 0.231 120.671 120.400 0.067 0.000 2.097 70 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 70 D C 1.900 178.223 176.300 0.039 0.000 0.989 70 D CA 1.355 55.383 54.000 0.046 0.000 0.827 70 D CB -0.427 40.390 40.800 0.028 0.000 0.966 70 D HN 0.105 nan 8.370 nan 0.000 0.456 71 T N 1.475 116.056 114.554 0.045 0.000 2.720 71 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 71 T C 2.209 176.945 174.700 0.060 0.000 1.037 71 T CA 0.622 62.747 62.100 0.043 0.000 1.144 71 T CB -0.291 68.602 68.868 0.041 0.000 0.864 71 T HN 0.125 nan 8.240 nan 0.000 0.444 72 L N 0.431 121.712 121.223 0.097 0.000 2.046 72 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 72 L C 2.865 179.796 176.870 0.100 0.000 1.077 72 L CA 1.379 56.306 54.840 0.145 0.000 0.747 72 L CB -0.561 41.622 42.059 0.206 0.000 0.896 72 L HN 0.188 nan 8.230 nan 0.000 0.432 73 R N 0.483 120.983 120.500 0.000 0.000 2.062 73 R HA -0.200 4.140 4.340 -0.000 0.000 0.231 73 R C 2.341 178.536 176.300 -0.176 0.000 1.136 73 R CA 1.671 57.542 56.100 -0.381 0.000 0.948 73 R CB -0.262 29.812 30.300 -0.375 0.000 0.845 73 R HN 0.180 nan 8.270 nan 0.000 0.430 74 I N 0.980 121.508 120.570 -0.071 0.000 2.315 74 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 74 I C 1.655 177.763 176.117 -0.014 0.000 1.117 74 I CA 1.752 63.028 61.300 -0.041 0.000 1.404 74 I CB -0.338 37.649 38.000 -0.022 0.000 1.071 74 I HN 0.175 nan 8.210 nan 0.000 0.419 75 T N -0.257 114.310 114.554 0.021 0.000 2.788 75 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 75 T C 1.708 176.441 174.700 0.054 0.000 1.044 75 T CA 2.019 64.146 62.100 0.046 0.000 1.139 75 T CB -0.572 68.347 68.868 0.084 0.000 0.867 75 T HN 0.511 nan 8.240 nan 0.000 0.454 76 Y N 1.812 122.073 120.300 -0.064 0.000 2.133 76 Y HA -0.023 4.527 4.550 -0.000 0.000 0.287 76 Y C 2.026 177.877 175.900 -0.081 0.000 1.134 76 Y CA 1.076 59.132 58.100 -0.073 0.000 1.133 76 Y CB -0.611 37.774 38.460 -0.124 0.000 0.987 76 Y HN 0.086 nan 8.280 nan 0.000 0.502 77 L N -0.142 120.995 121.223 -0.144 0.000 2.079 77 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 77 L C 2.265 179.019 176.870 -0.194 0.000 1.081 77 L CA 2.103 56.819 54.840 -0.208 0.000 0.752 77 L CB -1.105 40.907 42.059 -0.079 0.000 0.896 77 L HN 0.434 nan 8.230 nan 0.000 0.433 78 T N -4.297 110.182 114.554 -0.125 0.000 3.129 78 T HA 0.050 4.400 4.350 -0.000 0.000 0.251 78 T C 0.658 175.300 174.700 -0.095 0.000 1.117 78 T CA -0.087 61.959 62.100 -0.091 0.000 1.034 78 T CB -0.102 68.736 68.868 -0.050 0.000 0.968 78 T HN 0.401 nan 8.240 nan 0.000 0.526 79 E N 0.783 120.897 120.200 -0.143 0.000 2.539 79 E HA -0.156 4.194 4.350 -0.000 0.000 0.253 79 E C -0.653 175.926 176.600 -0.035 0.000 1.145 79 E CA 0.465 56.797 56.400 -0.114 0.000 0.738 79 E CB -2.289 27.341 29.700 -0.116 0.000 1.308 79 E HN 0.543 nan 8.360 nan 0.000 0.409 80 T N 1.076 115.623 114.554 -0.012 0.000 2.919 80 T HA 0.103 4.453 4.350 -0.000 0.000 0.302 80 T C 0.452 175.183 174.700 0.051 0.000 1.031 80 T CA -0.121 61.988 62.100 0.016 0.000 1.127 80 T CB 1.100 69.979 68.868 0.017 0.000 0.952 80 T HN 0.113 nan 8.240 nan 0.000 0.540 81 K N 3.749 124.177 120.400 0.047 0.000 2.312 81 K HA 0.272 4.592 4.320 -0.000 0.000 0.287 81 K C -0.372 176.266 176.600 0.063 0.000 1.062 81 K CA -0.363 55.963 56.287 0.065 0.000 0.934 81 K CB 0.252 32.777 32.500 0.042 0.000 1.027 81 K HN 0.542 nan 8.250 nan 0.000 0.478 82 I N 4.321 124.947 120.570 0.094 0.000 2.371 82 I HA -0.033 4.137 4.170 -0.000 0.000 0.290 82 I C 0.984 177.098 176.117 -0.005 0.000 1.028 82 I CA -0.248 61.088 61.300 0.061 0.000 1.345 82 I CB 1.326 39.398 38.000 0.120 0.000 1.407 82 I HN 0.810 nan 8.210 nan 0.000 0.501 83 D N 5.679 126.068 120.400 -0.018 0.000 2.178 83 D HA 0.036 4.676 4.640 -0.000 0.000 0.217 83 D C 0.304 176.565 176.300 -0.065 0.000 0.992 83 D CA 1.601 55.580 54.000 -0.035 0.000 0.895 83 D CB 0.481 41.267 40.800 -0.025 0.000 1.031 83 D HN 0.415 nan 8.370 nan 0.000 0.453 84 K N -0.797 119.562 120.400 -0.068 0.000 2.395 84 K HA 0.656 4.976 4.320 -0.000 0.000 0.245 84 K C -1.087 175.442 176.600 -0.118 0.000 1.017 84 K CA -0.810 55.425 56.287 -0.087 0.000 0.852 84 K CB 2.524 34.983 32.500 -0.068 0.000 1.311 84 K HN -0.005 nan 8.250 nan 0.000 0.452 85 L N 1.261 122.398 121.223 -0.144 0.000 2.476 85 L HA 0.336 4.676 4.340 -0.000 0.000 0.269 85 L C -1.201 175.562 176.870 -0.177 0.000 0.965 85 L CA -0.904 53.812 54.840 -0.206 0.000 0.845 85 L CB 1.960 43.777 42.059 -0.404 0.000 1.259 85 L HN 0.724 nan 8.230 nan 0.000 0.403 86 c N 5.891 124.373 118.600 -0.197 0.000 2.281 86 c HA 0.706 5.276 4.570 -0.000 0.000 0.336 86 c C 0.237 174.141 174.090 -0.310 0.000 1.217 86 c CA -0.380 55.806 56.329 -0.238 0.000 1.730 86 c CB -0.366 41.984 42.510 -0.267 0.000 2.338 86 c HN 0.555 nan 8.230 nan 0.000 0.521 87 V N 4.366 124.143 119.914 -0.228 0.000 3.001 87 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 87 V C -0.799 175.228 176.094 -0.112 0.000 1.099 87 V CA -0.947 61.263 62.300 -0.150 0.000 0.989 87 V CB 1.706 33.577 31.823 0.079 0.000 1.040 87 V HN 0.873 nan 8.190 nan 0.000 0.434 88 W N 3.622 124.965 121.300 0.071 0.000 2.387 88 W HA 0.310 4.970 4.660 -0.000 0.000 0.310 88 W C 0.607 177.197 176.519 0.119 0.000 1.181 88 W CA -0.189 57.200 57.345 0.073 0.000 1.333 88 W CB 1.097 30.584 29.460 0.045 0.000 1.286 88 W HN 1.024 nan 8.180 nan 0.000 0.455 89 N N 1.179 120.060 118.700 0.301 0.000 2.461 89 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 89 N C 0.719 176.351 175.510 0.203 0.000 1.134 89 N CA 0.406 53.611 53.050 0.257 0.000 0.878 89 N CB -0.421 38.201 38.487 0.225 0.000 0.972 89 N HN 0.282 nan 8.380 nan 0.000 0.456 90 N N 0.219 119.045 118.700 0.210 0.000 2.362 90 N HA -0.008 4.732 4.740 -0.000 0.000 0.204 90 N C -0.519 175.054 175.510 0.105 0.000 1.166 90 N CA 0.167 53.300 53.050 0.139 0.000 0.831 90 N CB 0.221 38.785 38.487 0.127 0.000 1.008 90 N HN 0.006 nan 8.380 nan 0.000 0.472 91 K N -0.112 120.367 120.400 0.131 0.000 2.443 91 K HA 0.436 4.756 4.320 -0.000 0.000 0.251 91 K C -0.964 175.692 176.600 0.094 0.000 0.972 91 K CA -0.438 55.906 56.287 0.094 0.000 0.833 91 K CB 1.991 34.550 32.500 0.099 0.000 1.317 91 K HN -0.102 nan 8.250 nan 0.000 0.441 92 T N 3.298 117.887 114.554 0.059 0.000 2.890 92 T HA 0.389 4.739 4.350 -0.000 0.000 0.295 92 T C -2.134 172.582 174.700 0.026 0.000 0.993 92 T CA -1.118 61.007 62.100 0.041 0.000 0.979 92 T CB 1.622 70.504 68.868 0.024 0.000 0.967 92 T HN 0.394 nan 8.240 nan 0.000 0.441 93 P HA 0.236 nan 4.420 nan 0.000 0.277 93 P C -0.403 176.963 177.300 0.110 0.000 1.276 93 P CA -0.690 62.423 63.100 0.022 0.000 0.788 93 P CB 0.710 32.389 31.700 -0.035 0.000 1.114 94 N N -0.252 118.546 118.700 0.163 0.000 2.411 94 N HA 0.059 4.799 4.740 -0.000 0.000 0.265 94 N C 0.356 176.093 175.510 0.379 0.000 1.266 94 N CA 0.066 53.308 53.050 0.319 0.000 0.889 94 N CB 0.147 38.908 38.487 0.456 0.000 1.069 94 N HN 0.324 nan 8.380 nan 0.000 0.476 95 S N 3.214 119.126 115.700 0.353 0.000 2.548 95 S HA 0.227 4.697 4.470 -0.000 0.000 0.277 95 S C 0.160 174.997 174.600 0.394 0.000 1.315 95 S CA -0.774 57.652 58.200 0.376 0.000 1.050 95 S CB 0.278 63.712 63.200 0.390 0.000 0.918 95 S HN 0.309 nan 8.310 nan 0.000 0.497 96 I N 4.446 125.181 120.570 0.276 0.000 2.496 96 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 96 I C 1.056 177.241 176.117 0.113 0.000 1.080 96 I CA -0.208 61.157 61.300 0.108 0.000 1.404 96 I CB 1.193 39.231 38.000 0.063 0.000 1.403 96 I HN 0.857 nan 8.210 nan 0.000 0.539 97 A N 5.112 127.802 122.820 -0.216 0.000 2.070 97 A HA 0.744 5.064 4.320 -0.000 0.000 0.202 97 A C 0.703 178.120 177.584 -0.278 0.000 1.277 97 A CA 0.576 52.327 52.037 -0.478 0.000 0.872 97 A CB 0.377 18.518 19.000 -1.432 0.000 0.933 97 A HN 0.745 nan 8.150 nan 0.000 0.475 98 A N -0.942 121.736 122.820 -0.236 0.000 2.609 98 A HA 0.730 5.050 4.320 -0.000 0.000 0.291 98 A C -1.378 176.135 177.584 -0.118 0.000 1.096 98 A CA -0.245 51.702 52.037 -0.150 0.000 0.684 98 A CB 0.822 19.725 19.000 -0.162 0.000 1.282 98 A HN 0.742 nan 8.150 nan 0.000 0.412 99 I N 0.702 121.227 120.570 -0.074 0.000 2.752 99 I HA 0.666 4.836 4.170 -0.000 0.000 0.295 99 I C -0.619 175.475 176.117 -0.039 0.000 1.219 99 I CA -0.229 61.036 61.300 -0.057 0.000 1.030 99 I CB 2.293 40.281 38.000 -0.021 0.000 1.259 99 I HN 0.993 nan 8.210 nan 0.000 0.423 100 S N 6.889 122.566 115.700 -0.038 0.000 2.548 100 S HA 0.811 5.281 4.470 -0.000 0.000 0.286 100 S C -0.996 173.595 174.600 -0.014 0.000 1.098 100 S CA -0.834 57.350 58.200 -0.026 0.000 0.930 100 S CB 2.119 65.299 63.200 -0.034 0.000 1.070 100 S HN 0.622 nan 8.310 nan 0.000 0.480 101 M N 1.875 121.471 119.600 -0.006 0.000 2.267 101 M HA 0.462 4.942 4.480 -0.000 0.000 0.289 101 M C -0.884 175.416 176.300 -0.001 0.000 1.043 101 M CA -0.203 55.098 55.300 0.002 0.000 0.928 101 M CB 2.577 35.184 32.600 0.013 0.000 1.613 101 M HN 0.769 nan 8.290 nan 0.000 0.450 102 E N 1.793 121.992 120.200 -0.002 0.000 2.191 102 E HA 0.421 4.771 4.350 -0.000 0.000 0.274 102 E C -0.673 175.927 176.600 0.000 0.000 0.948 102 E CA -0.488 55.910 56.400 -0.003 0.000 0.802 102 E CB 2.292 31.988 29.700 -0.006 0.000 1.137 102 E HN 0.372 nan 8.360 nan 0.000 0.397 103 K N 1.379 121.779 120.400 -0.001 0.000 2.879 103 K HA 0.234 4.554 4.320 -0.000 0.000 0.287 103 K C 0.126 176.726 176.600 -0.000 0.000 0.988 103 K CA 0.307 56.594 56.287 0.000 0.000 1.528 103 K CB -0.000 32.500 32.500 -0.001 0.000 2.046 103 K HN 0.432 nan 8.250 nan 0.000 0.785 104 L N -3.457 117.766 121.223 -0.001 0.000 4.739 104 L HA -0.296 4.044 4.340 -0.000 0.000 0.437 104 L C 0.032 176.902 176.870 -0.000 0.000 1.117 104 L CA 1.976 56.815 54.840 -0.001 0.000 0.970 104 L CB -2.543 39.515 42.059 -0.002 0.000 1.965 104 L HN 0.454 nan 8.230 nan 0.000 0.872 105 A N -1.909 120.912 122.820 0.001 0.000 1.775 105 A HA 0.761 5.081 4.320 -0.000 0.000 0.152 105 A C 1.616 179.201 177.584 0.003 0.000 1.560 105 A CA 0.919 52.957 52.037 0.002 0.000 2.842 105 A CB -0.802 18.200 19.000 0.003 0.000 3.010 105 A HN 2.282 nan 8.150 nan 0.000 1.290 106 G N 0.000 108.803 108.800 0.006 0.000 5.446 106 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 106 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 106 G CA 0.000 45.105 45.100 0.008 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925