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 1lom_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE SPNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.845 176.870 -0.042 0.000 1.165 1 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 1 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 2 G N 0.958 109.741 108.800 -0.028 0.000 2.559 2 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.282 2 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.282 2 G C 0.200 175.151 174.900 0.085 0.000 1.177 2 G CA 0.479 45.600 45.100 0.034 0.000 0.960 2 G HN 0.889 nan 8.290 nan 0.000 0.540 3 K N -0.591 119.865 120.400 0.093 0.000 3.088 3 K HA -0.306 4.013 4.320 -0.003 0.000 0.273 3 K C 1.329 177.948 176.600 0.031 0.000 1.111 3 K CA 1.424 57.731 56.287 0.034 0.000 0.803 3 K CB -2.074 30.432 32.500 0.010 0.000 1.226 3 K HN 1.228 nan 8.250 nan 0.000 0.485 4 F N 0.672 120.636 119.950 0.024 0.000 2.161 4 F HA -0.243 4.282 4.527 -0.003 0.000 0.300 4 F C 2.303 178.132 175.800 0.047 0.000 1.089 4 F CA 1.518 59.537 58.000 0.032 0.000 1.282 4 F CB -1.027 37.993 39.000 0.032 0.000 1.010 4 F HN 0.120 nan 8.300 nan 0.000 0.485 5 S N -0.549 114.404 115.700 -1.245 0.000 2.420 5 S HA -0.267 4.202 4.470 -0.003 0.000 0.237 5 S C 1.858 176.287 174.600 -0.284 0.000 1.023 5 S CA 1.229 58.896 58.200 -0.889 0.000 0.991 5 S CB -0.792 61.906 63.200 -0.837 0.000 0.792 5 S HN 0.570 nan 8.310 nan 0.000 0.488 6 Q N 1.314 121.011 119.800 -0.172 0.000 2.291 6 Q HA -0.003 4.335 4.340 -0.003 0.000 0.205 6 Q C 1.550 177.558 176.000 0.012 0.000 0.970 6 Q CA 1.711 57.478 55.803 -0.060 0.000 0.876 6 Q CB -0.381 28.332 28.738 -0.041 0.000 0.935 6 Q HN 0.948 nan 8.270 nan 0.000 0.455 7 T N -3.998 110.585 114.554 0.048 0.000 3.288 7 T HA 0.368 4.716 4.350 -0.003 0.000 0.293 7 T C 0.377 175.219 174.700 0.236 0.000 1.008 7 T CA -0.555 61.620 62.100 0.124 0.000 0.929 7 T CB -0.467 68.449 68.868 0.079 0.000 1.152 7 T HN -0.043 nan 8.240 nan 0.000 0.517 8 c N 1.522 120.253 118.600 0.218 0.000 2.848 8 c HA 0.959 5.527 4.570 -0.003 0.000 0.317 8 c C -1.042 173.212 174.090 0.274 0.000 1.260 8 c CA -1.308 55.189 56.329 0.279 0.000 1.656 8 c CB 1.193 43.876 42.510 0.288 0.000 2.174 8 c HN 0.723 nan 8.230 nan 0.000 0.479 9 Y N -1.385 118.972 120.300 0.095 0.000 2.655 9 Y HA 0.562 5.111 4.550 -0.002 0.000 0.336 9 Y C -0.112 175.806 175.900 0.030 0.000 1.154 9 Y CA -1.099 57.016 58.100 0.025 0.000 1.055 9 Y CB 0.417 38.846 38.460 -0.053 0.000 1.295 9 Y HN 0.859 nan 8.280 nan 0.000 0.465 10 N N 0.414 119.188 118.700 0.123 0.000 2.754 10 N HA -0.178 4.561 4.740 -0.003 0.000 0.248 10 N C -1.043 174.464 175.510 -0.006 0.000 1.093 10 N CA 0.746 53.813 53.050 0.028 0.000 0.699 10 N CB -0.560 37.879 38.487 -0.079 0.000 1.016 10 N HN 0.643 nan 8.380 nan 0.000 0.552 11 S N 0.232 115.969 115.700 0.061 0.000 2.585 11 S HA 0.656 5.124 4.470 -0.003 0.000 0.273 11 S C 0.399 175.039 174.600 0.067 0.000 1.339 11 S CA 0.104 58.361 58.200 0.096 0.000 1.028 11 S CB 1.703 65.036 63.200 0.221 0.000 0.906 11 S HN 0.486 nan 8.310 nan 0.000 0.528 12 A N 1.993 124.842 122.820 0.049 0.000 2.604 12 A HA 0.743 5.062 4.320 -0.003 0.000 0.295 12 A C -1.402 176.193 177.584 0.020 0.000 1.067 12 A CA -0.640 51.416 52.037 0.032 0.000 0.683 12 A CB 0.975 19.985 19.000 0.015 0.000 1.281 12 A HN 0.699 nan 8.150 nan 0.000 0.407 13 I N 0.955 121.535 120.570 0.017 0.000 2.465 13 I HA 0.409 4.578 4.170 -0.003 0.000 0.291 13 I C -0.627 175.490 176.117 0.000 0.000 1.014 13 I CA -0.219 61.084 61.300 0.005 0.000 1.093 13 I CB 2.158 40.164 38.000 0.010 0.000 1.267 13 I HN 0.702 nan 8.210 nan 0.000 0.431 14 Q N 4.363 124.159 119.800 -0.006 0.000 2.290 14 Q HA 0.489 4.827 4.340 -0.003 0.000 0.269 14 Q C 0.434 176.428 176.000 -0.009 0.000 1.016 14 Q CA -0.308 55.491 55.803 -0.006 0.000 0.754 14 Q CB 2.425 31.159 28.738 -0.006 0.000 1.247 14 Q HN 0.929 nan 8.270 nan 0.000 0.451 15 G N 1.836 110.631 108.800 -0.009 0.000 2.602 15 G HA2 -0.389 3.570 3.960 -0.003 0.000 0.310 15 G HA3 -0.389 3.570 3.960 -0.003 0.000 0.310 15 G C 0.719 175.610 174.900 -0.015 0.000 1.183 15 G CA 0.634 45.727 45.100 -0.011 0.000 0.979 15 G HN 0.536 nan 8.290 nan 0.000 0.545 16 S N -0.677 115.014 115.700 -0.016 0.000 2.540 16 S HA 0.482 4.951 4.470 -0.003 0.000 0.218 16 S C 0.634 175.222 174.600 -0.021 0.000 0.977 16 S CA 0.862 59.050 58.200 -0.020 0.000 0.918 16 S CB -0.011 63.179 63.200 -0.016 0.000 0.806 16 S HN 0.862 nan 8.310 nan 0.000 0.496 17 V N 3.258 123.159 119.914 -0.020 0.000 2.407 17 V HA 0.425 4.544 4.120 -0.003 0.000 0.278 17 V C -0.065 176.009 176.094 -0.033 0.000 1.037 17 V CA -0.637 61.647 62.300 -0.026 0.000 0.900 17 V CB 1.490 33.300 31.823 -0.022 0.000 0.983 17 V HN 0.346 nan 8.190 nan 0.000 0.459 18 L N 5.073 126.264 121.223 -0.053 0.000 2.289 18 L HA 0.614 4.953 4.340 -0.003 0.000 0.285 18 L C -0.260 176.561 176.870 -0.082 0.000 1.049 18 L CA 0.265 55.061 54.840 -0.073 0.000 0.804 18 L CB 1.710 43.685 42.059 -0.139 0.000 1.195 18 L HN 0.709 nan 8.230 nan 0.000 0.428 19 T N 3.087 117.608 114.554 -0.056 0.000 2.876 19 T HA 0.543 4.891 4.350 -0.003 0.000 0.289 19 T C -0.870 173.807 174.700 -0.037 0.000 1.014 19 T CA -0.419 61.650 62.100 -0.051 0.000 0.986 19 T CB 1.889 70.736 68.868 -0.035 0.000 1.021 19 T HN 0.633 nan 8.240 nan 0.000 0.458 20 S N 0.632 116.306 115.700 -0.043 0.000 2.565 20 S HA 0.597 5.066 4.470 -0.003 0.000 0.269 20 S C -1.323 173.234 174.600 -0.072 0.000 1.153 20 S CA -0.612 57.575 58.200 -0.022 0.000 0.835 20 S CB 1.671 64.931 63.200 0.100 0.000 1.122 20 S HN 0.613 nan 8.310 nan 0.000 0.462 21 T N 2.714 117.151 114.554 -0.195 0.000 2.753 21 T HA 0.526 4.874 4.350 -0.003 0.000 0.297 21 T C -0.608 174.073 174.700 -0.032 0.000 0.981 21 T CA -0.220 61.728 62.100 -0.254 0.000 0.956 21 T CB -0.375 68.058 68.868 -0.725 0.000 0.936 21 T HN 0.633 nan 8.240 nan 0.000 0.463 22 c N 2.751 121.449 118.600 0.163 0.000 2.435 22 c HA 0.485 5.054 4.570 -0.003 0.000 0.333 22 c C 0.730 174.933 174.090 0.188 0.000 1.202 22 c CA -1.175 55.313 56.329 0.265 0.000 1.830 22 c CB 1.022 43.622 42.510 0.149 0.000 2.326 22 c HN 0.851 nan 8.230 nan 0.000 0.507 23 E N 1.708 121.882 120.200 -0.044 0.000 2.366 23 E HA 0.136 4.485 4.350 -0.003 0.000 0.266 23 E C -0.022 176.411 176.600 -0.279 0.000 1.015 23 E CA 0.107 56.134 56.400 -0.621 0.000 0.906 23 E CB 0.521 29.956 29.700 -0.442 0.000 0.979 23 E HN 0.503 nan 8.360 nan 0.000 0.443 24 R N 2.089 122.416 120.500 -0.288 0.000 2.528 24 R HA 0.068 4.407 4.340 -0.003 0.000 0.271 24 R C 1.290 177.516 176.300 -0.123 0.000 1.056 24 R CA -0.131 55.885 56.100 -0.139 0.000 1.117 24 R CB 0.995 31.237 30.300 -0.097 0.000 1.085 24 R HN 0.596 nan 8.270 nan 0.000 0.530 25 T N 0.760 115.270 114.554 -0.073 0.000 2.746 25 T HA -0.098 4.250 4.350 -0.003 0.000 0.267 25 T C 0.820 175.486 174.700 -0.055 0.000 1.039 25 T CA 1.317 63.383 62.100 -0.057 0.000 1.142 25 T CB -0.174 68.673 68.868 -0.036 0.000 0.866 25 T HN 0.652 nan 8.240 nan 0.000 0.444 26 N N 1.618 120.288 118.700 -0.050 0.000 3.331 26 N HA 0.361 5.100 4.740 -0.003 0.000 0.303 26 N C 0.673 176.156 175.510 -0.044 0.000 1.326 26 N CA 0.336 53.363 53.050 -0.038 0.000 1.207 26 N CB -0.606 37.866 38.487 -0.025 0.000 1.477 26 N HN 0.572 nan 8.380 nan 0.000 0.541 27 G N -0.186 108.577 108.800 -0.061 0.000 3.044 27 G HA2 0.301 4.259 3.960 -0.003 0.000 0.648 27 G HA3 0.301 4.259 3.960 -0.003 0.000 0.648 27 G C 0.245 175.103 174.900 -0.069 0.000 1.620 27 G CA 0.240 45.303 45.100 -0.060 0.000 1.109 27 G HN 1.398 nan 8.290 nan 0.000 0.587 28 G N -0.865 107.905 108.800 -0.049 0.000 2.758 28 G HA2 0.273 4.232 3.960 -0.003 0.000 0.686 28 G HA3 0.273 4.232 3.960 -0.003 0.000 0.686 28 G C -0.517 174.323 174.900 -0.100 0.000 1.389 28 G CA 0.290 45.399 45.100 0.015 0.000 0.845 28 G HN 1.753 nan 8.290 nan 0.000 0.572 29 Y N 0.249 120.587 120.300 0.064 0.000 2.598 29 Y HA 0.720 5.269 4.550 -0.001 0.000 0.340 29 Y C 0.561 176.482 175.900 0.034 0.000 1.038 29 Y CA -0.561 57.581 58.100 0.071 0.000 1.100 29 Y CB 2.671 41.213 38.460 0.136 0.000 1.281 29 Y HN 0.912 nan 8.280 nan 0.000 0.488 30 N N -0.623 118.179 118.700 0.170 0.000 2.336 30 N HA 0.382 5.121 4.740 -0.003 0.000 0.290 30 N C -1.905 173.637 175.510 0.054 0.000 1.058 30 N CA -0.412 52.687 53.050 0.082 0.000 0.865 30 N CB 1.651 40.161 38.487 0.039 0.000 1.581 30 N HN 0.487 nan 8.380 nan 0.000 0.480 31 T N 1.648 116.213 114.554 0.019 0.000 2.767 31 T HA 0.627 4.975 4.350 -0.003 0.000 0.288 31 T C -0.469 174.223 174.700 -0.014 0.000 0.963 31 T CA -0.418 61.672 62.100 -0.017 0.000 1.019 31 T CB 0.541 69.388 68.868 -0.034 0.000 0.923 31 T HN 0.605 nan 8.240 nan 0.000 0.468 32 S N 2.275 117.961 115.700 -0.023 0.000 2.651 32 S HA 0.842 5.310 4.470 -0.003 0.000 0.279 32 S C -0.919 173.656 174.600 -0.042 0.000 1.148 32 S CA -0.800 57.384 58.200 -0.026 0.000 0.837 32 S CB 2.001 65.188 63.200 -0.022 0.000 1.138 32 S HN 0.466 nan 8.310 nan 0.000 0.478 33 S N 0.395 116.070 115.700 -0.042 0.000 2.599 33 S HA 0.790 5.259 4.470 -0.003 0.000 0.294 33 S C -1.253 173.313 174.600 -0.056 0.000 1.094 33 S CA -0.737 57.432 58.200 -0.051 0.000 0.931 33 S CB 1.345 64.522 63.200 -0.037 0.000 1.093 33 S HN 0.854 nan 8.310 nan 0.000 0.488 34 I N 1.598 122.129 120.570 -0.066 0.000 2.607 34 I HA 0.351 4.519 4.170 -0.003 0.000 0.290 34 I C -1.879 174.212 176.117 -0.044 0.000 1.129 34 I CA -0.515 60.750 61.300 -0.058 0.000 1.042 34 I CB 1.794 39.745 38.000 -0.082 0.000 1.242 34 I HN 0.497 nan 8.210 nan 0.000 0.421 35 D N 7.242 127.627 120.400 -0.026 0.000 2.347 35 D HA 0.270 4.909 4.640 -0.003 0.000 0.235 35 D C 0.677 176.974 176.300 -0.004 0.000 1.149 35 D CA -0.063 53.927 54.000 -0.016 0.000 0.850 35 D CB 1.222 42.015 40.800 -0.011 0.000 1.061 35 D HN 0.547 nan 8.370 nan 0.000 0.487 36 L N 3.448 124.669 121.223 -0.004 0.000 2.554 36 L HA -0.001 4.338 4.340 -0.003 0.000 0.226 36 L C 1.975 178.849 176.870 0.006 0.000 1.137 36 L CA -0.163 54.686 54.840 0.016 0.000 0.863 36 L CB -0.346 41.713 42.059 -0.000 0.000 0.985 36 L HN 0.334 nan 8.230 nan 0.000 0.451 37 N N 0.787 119.484 118.700 -0.005 0.000 2.060 37 N HA -0.228 4.510 4.740 -0.003 0.000 0.195 37 N C 2.061 177.569 175.510 -0.003 0.000 1.028 37 N CA 2.088 55.133 53.050 -0.009 0.000 0.861 37 N CB -0.053 38.430 38.487 -0.006 0.000 1.029 37 N HN 0.428 nan 8.380 nan 0.000 0.428 38 S N -1.008 114.696 115.700 0.005 0.000 2.501 38 S HA 0.022 4.490 4.470 -0.003 0.000 0.220 38 S C 1.748 176.366 174.600 0.030 0.000 0.997 38 S CA 0.625 58.828 58.200 0.004 0.000 0.919 38 S CB -0.137 63.058 63.200 -0.009 0.000 0.778 38 S HN 0.162 nan 8.310 nan 0.000 0.523 39 V N -1.474 118.480 119.914 0.066 0.000 3.647 39 V HA 0.546 4.665 4.120 -0.003 0.000 0.279 39 V C 0.289 176.499 176.094 0.192 0.000 1.314 39 V CA -0.284 62.103 62.300 0.145 0.000 1.125 39 V CB -0.774 31.164 31.823 0.192 0.000 0.907 39 V HN 0.448 nan 8.190 nan 0.000 0.434 40 I N 1.956 122.557 120.570 0.051 0.000 2.498 40 I HA 0.544 4.713 4.170 -0.003 0.000 0.290 40 I C -0.387 175.692 176.117 -0.063 0.000 1.032 40 I CA -0.531 60.722 61.300 -0.079 0.000 1.073 40 I CB 2.242 40.111 38.000 -0.217 0.000 1.251 40 I HN 0.424 nan 8.210 nan 0.000 0.426 41 E N 4.808 124.966 120.200 -0.070 0.000 2.320 41 E HA 0.415 4.764 4.350 -0.003 0.000 0.264 41 E C -1.165 175.397 176.600 -0.063 0.000 0.923 41 E CA -0.973 55.399 56.400 -0.046 0.000 0.796 41 E CB 2.120 31.811 29.700 -0.016 0.000 1.262 41 E HN 0.417 nan 8.360 nan 0.000 0.428 42 N N 1.631 120.304 118.700 -0.044 0.000 2.501 42 N HA 0.190 4.928 4.740 -0.003 0.000 0.245 42 N C -1.701 173.792 175.510 -0.029 0.000 0.974 42 N CA -0.615 52.409 53.050 -0.043 0.000 0.941 42 N CB 1.447 39.913 38.487 -0.036 0.000 1.122 42 N HN 0.359 nan 8.380 nan 0.000 0.507 43 V N 3.600 123.496 119.914 -0.030 0.000 2.293 43 V HA 0.235 4.354 4.120 -0.003 0.000 0.275 43 V C 0.285 176.369 176.094 -0.017 0.000 1.021 43 V CA -0.681 61.608 62.300 -0.018 0.000 0.815 43 V CB 0.499 32.315 31.823 -0.013 0.000 1.025 43 V HN 0.824 nan 8.190 nan 0.000 0.448 44 D N 4.308 124.701 120.400 -0.012 0.000 2.708 44 D HA -0.187 4.451 4.640 -0.003 0.000 0.236 44 D C 1.267 177.559 176.300 -0.014 0.000 1.146 44 D CA 2.099 56.093 54.000 -0.010 0.000 0.662 44 D CB -1.096 39.700 40.800 -0.007 0.000 1.059 44 D HN 1.335 nan 8.370 nan 0.000 0.428 45 G N -1.670 107.118 108.800 -0.019 0.000 2.213 45 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.236 45 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.236 45 G C 0.168 175.050 174.900 -0.031 0.000 0.991 45 G CA 0.603 45.690 45.100 -0.022 0.000 0.629 45 G HN 1.469 nan 8.290 nan 0.000 0.517 46 S N 0.268 115.947 115.700 -0.036 0.000 2.482 46 S HA 0.784 5.253 4.470 -0.003 0.000 0.303 46 S C -0.111 174.446 174.600 -0.072 0.000 1.091 46 S CA -0.942 57.229 58.200 -0.049 0.000 1.057 46 S CB 2.337 65.514 63.200 -0.039 0.000 1.031 46 S HN 0.589 nan 8.310 nan 0.000 0.485 47 L N 3.257 124.418 121.223 -0.103 0.000 2.410 47 L HA 0.393 4.732 4.340 -0.003 0.000 0.273 47 L C 0.460 177.207 176.870 -0.205 0.000 1.144 47 L CA 0.087 54.830 54.840 -0.162 0.000 0.863 47 L CB 0.203 42.143 42.059 -0.199 0.000 1.140 47 L HN 0.560 nan 8.230 nan 0.000 0.463 48 K N 2.570 122.848 120.400 -0.202 0.000 2.443 48 K HA 0.349 4.668 4.320 -0.003 0.000 0.251 48 K C -1.262 175.220 176.600 -0.197 0.000 0.972 48 K CA -0.760 55.424 56.287 -0.172 0.000 0.833 48 K CB 1.890 34.364 32.500 -0.043 0.000 1.317 48 K HN 0.322 nan 8.250 nan 0.000 0.441 49 W N 1.663 122.964 121.300 0.002 0.000 2.238 49 W HA 0.126 4.785 4.660 -0.002 0.000 0.321 49 W C 1.094 177.611 176.519 -0.003 0.000 1.293 49 W CA 0.019 57.363 57.345 -0.000 0.000 1.204 49 W CB 0.484 29.945 29.460 0.002 0.000 1.167 49 W HN 0.439 nan 8.180 nan 0.000 0.553 50 Q N 2.159 122.112 119.800 0.254 0.000 2.333 50 Q HA 0.002 4.341 4.340 -0.003 0.000 0.299 50 Q C 0.437 176.512 176.000 0.126 0.000 1.067 50 Q CA 0.506 56.391 55.803 0.136 0.000 0.943 50 Q CB 0.719 29.520 28.738 0.105 0.000 1.233 50 Q HN 0.424 nan 8.270 nan 0.000 0.401 51 S N 3.997 119.746 115.700 0.083 0.000 2.573 51 S HA 0.251 4.719 4.470 -0.003 0.000 0.277 51 S C -2.063 172.573 174.600 0.059 0.000 1.346 51 S CA -1.201 57.041 58.200 0.070 0.000 1.034 51 S CB 0.153 63.387 63.200 0.057 0.000 0.879 51 S HN 0.605 nan 8.310 nan 0.000 0.528 52 P HA 0.083 nan 4.420 nan 0.000 0.271 52 P C -0.702 176.619 177.300 0.034 0.000 1.233 52 P CA -0.299 62.816 63.100 0.025 0.000 0.789 52 P CB 0.140 31.848 31.700 0.014 0.000 0.951 53 N N 0.055 118.752 118.700 -0.004 0.000 2.353 53 N HA -0.053 4.686 4.740 -0.003 0.000 0.248 53 N C 1.175 176.674 175.510 -0.018 0.000 1.240 53 N CA -0.173 52.853 53.050 -0.040 0.000 0.862 53 N CB -0.029 38.384 38.487 -0.124 0.000 1.086 53 N HN 0.467 nan 8.380 nan 0.000 0.453 54 F N 1.594 121.544 119.950 0.001 0.000 2.365 54 F HA 0.033 4.559 4.527 -0.002 0.000 0.300 54 F C 1.602 177.418 175.800 0.025 0.000 1.090 54 F CA 0.336 58.343 58.000 0.011 0.000 1.408 54 F CB -0.225 38.783 39.000 0.013 0.000 1.060 54 F HN 0.421 nan 8.300 nan 0.000 0.534 55 I N 1.197 121.402 120.570 -0.608 0.000 2.916 55 I HA -0.138 4.030 4.170 -0.003 0.000 0.267 55 I C 1.866 177.921 176.117 -0.103 0.000 1.263 55 I CA 1.111 62.189 61.300 -0.370 0.000 1.471 55 I CB -0.682 37.038 38.000 -0.467 0.000 1.089 55 I HN 0.239 nan 8.210 nan 0.000 0.468 56 E N -0.732 119.429 120.200 -0.066 0.000 2.216 56 E HA -0.091 4.257 4.350 -0.003 0.000 0.192 56 E C 1.385 178.012 176.600 0.045 0.000 0.988 56 E CA 1.419 57.812 56.400 -0.011 0.000 0.834 56 E CB 0.031 29.721 29.700 -0.018 0.000 0.772 56 E HN 0.582 nan 8.360 nan 0.000 0.479 57 T N -2.791 111.808 114.554 0.075 0.000 3.145 57 T HA 0.296 4.645 4.350 -0.003 0.000 0.281 57 T C 0.060 174.863 174.700 0.171 0.000 1.003 57 T CA -0.549 61.601 62.100 0.084 0.000 0.901 57 T CB -0.285 68.591 68.868 0.013 0.000 1.112 57 T HN -0.052 nan 8.240 nan 0.000 0.535 58 c N 2.103 120.856 118.600 0.255 0.000 2.802 58 c HA 0.925 5.494 4.570 -0.003 0.000 0.307 58 c C -0.084 174.179 174.090 0.288 0.000 1.222 58 c CA -1.255 55.286 56.329 0.353 0.000 1.580 58 c CB 1.961 44.700 42.510 0.382 0.000 2.119 58 c HN 0.845 nan 8.230 nan 0.000 0.479 59 R N 0.862 121.514 120.500 0.252 0.000 2.869 59 R HA 0.652 4.991 4.340 -0.003 0.000 0.263 59 R C -0.458 175.881 176.300 0.065 0.000 1.066 59 R CA -0.562 55.592 56.100 0.089 0.000 0.960 59 R CB 0.374 30.633 30.300 -0.068 0.000 1.221 59 R HN 0.578 nan 8.270 nan 0.000 0.474 60 N N 0.494 119.207 118.700 0.023 0.000 2.696 60 N HA -0.157 4.581 4.740 -0.003 0.000 0.256 60 N C -1.214 174.331 175.510 0.057 0.000 1.031 60 N CA 1.221 54.284 53.050 0.021 0.000 0.730 60 N CB -0.842 37.640 38.487 -0.007 0.000 0.894 60 N HN 0.806 nan 8.380 nan 0.000 0.544 61 T N -1.112 113.493 114.554 0.085 0.000 2.884 61 T HA 0.512 4.861 4.350 -0.003 0.000 0.298 61 T C 0.187 174.932 174.700 0.074 0.000 0.998 61 T CA -0.242 61.925 62.100 0.113 0.000 1.124 61 T CB 1.550 70.528 68.868 0.183 0.000 0.931 61 T HN 0.359 nan 8.240 nan 0.000 0.531 62 Q N 0.934 120.772 119.800 0.063 0.000 2.462 62 Q HA 0.526 4.864 4.340 -0.003 0.000 0.285 62 Q C -1.598 174.426 176.000 0.039 0.000 1.035 62 Q CA -1.170 54.659 55.803 0.044 0.000 0.799 62 Q CB 2.467 31.223 28.738 0.031 0.000 1.452 62 Q HN 0.688 nan 8.270 nan 0.000 0.404 63 L N 1.368 122.611 121.223 0.033 0.000 2.260 63 L HA 0.653 4.992 4.340 -0.003 0.000 0.289 63 L C -1.063 175.819 176.870 0.020 0.000 1.057 63 L CA 0.037 54.894 54.840 0.028 0.000 0.811 63 L CB 0.837 42.913 42.059 0.028 0.000 1.184 63 L HN 0.709 nan 8.230 nan 0.000 0.429 64 A N 4.648 127.478 122.820 0.016 0.000 2.252 64 A HA 0.709 5.028 4.320 -0.003 0.000 0.309 64 A C 0.825 178.415 177.584 0.010 0.000 1.285 64 A CA 0.280 52.324 52.037 0.012 0.000 0.900 64 A CB -0.232 18.774 19.000 0.009 0.000 1.157 64 A HN 1.541 nan 8.150 nan 0.000 0.536 65 G N 1.852 110.658 108.800 0.009 0.000 2.552 65 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.265 65 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.265 65 G C 1.353 176.258 174.900 0.008 0.000 1.234 65 G CA 1.035 46.139 45.100 0.007 0.000 0.944 65 G HN 2.120 nan 8.290 nan 0.000 0.568 66 S N -1.086 114.618 115.700 0.006 0.000 2.478 66 S HA 0.284 4.753 4.470 -0.003 0.000 0.222 66 S C 1.755 176.361 174.600 0.009 0.000 1.008 66 S CA 1.836 60.040 58.200 0.007 0.000 0.928 66 S CB -0.063 63.140 63.200 0.004 0.000 0.781 66 S HN 2.311 nan 8.310 nan 0.000 0.518 67 S N -0.769 114.936 115.700 0.008 0.000 2.998 67 S HA 0.358 4.826 4.470 -0.003 0.000 0.256 67 S C -0.412 174.195 174.600 0.011 0.000 0.970 67 S CA -0.700 57.506 58.200 0.011 0.000 1.238 67 S CB -0.029 63.175 63.200 0.006 0.000 1.170 67 S HN 0.413 nan 8.310 nan 0.000 0.663 68 E N 1.453 121.658 120.200 0.009 0.000 2.204 68 E HA 0.461 4.810 4.350 -0.003 0.000 0.276 68 E C -1.328 175.276 176.600 0.006 0.000 0.974 68 E CA -0.802 55.601 56.400 0.005 0.000 0.815 68 E CB 2.079 31.779 29.700 0.001 0.000 1.119 68 E HN 0.325 nan 8.360 nan 0.000 0.393 69 L N 2.131 123.351 121.223 -0.006 0.000 2.272 69 L HA 0.558 4.896 4.340 -0.003 0.000 0.289 69 L C -1.024 175.833 176.870 -0.021 0.000 1.032 69 L CA -0.189 54.646 54.840 -0.009 0.000 0.810 69 L CB 1.027 43.062 42.059 -0.040 0.000 1.205 69 L HN 0.542 nan 8.230 nan 0.000 0.422 70 A N 4.239 127.061 122.820 0.005 0.000 2.355 70 A HA 1.042 5.360 4.320 -0.003 0.000 0.324 70 A C -0.641 176.963 177.584 0.033 0.000 1.117 70 A CA 0.098 52.141 52.037 0.009 0.000 0.785 70 A CB 1.455 20.465 19.000 0.016 0.000 1.254 70 A HN 1.481 nan 8.150 nan 0.000 0.453 71 A N 0.982 123.827 122.820 0.042 0.000 2.540 71 A HA 0.703 5.021 4.320 -0.003 0.000 0.291 71 A C -1.398 176.248 177.584 0.104 0.000 1.083 71 A CA -0.619 51.469 52.037 0.085 0.000 0.650 71 A CB 0.685 19.761 19.000 0.126 0.000 1.292 71 A HN 0.724 nan 8.150 nan 0.000 0.435 72 E N -0.043 120.251 120.200 0.157 0.000 2.129 72 E HA 0.529 4.877 4.350 -0.003 0.000 0.268 72 E C -1.328 175.525 176.600 0.421 0.000 0.900 72 E CA -0.328 56.217 56.400 0.240 0.000 0.755 72 E CB 1.551 31.349 29.700 0.163 0.000 1.117 72 E HN 0.603 nan 8.360 nan 0.000 0.410 73 c N 2.924 121.700 118.600 0.294 0.000 2.493 73 c HA 0.374 4.943 4.570 -0.003 0.000 0.326 73 c C 0.172 174.144 174.090 -0.196 0.000 1.200 73 c CA -0.940 55.470 56.329 0.136 0.000 1.739 73 c CB 1.095 43.646 42.510 0.068 0.000 2.300 73 c HN 0.716 nan 8.230 nan 0.000 0.500 74 K N 1.664 121.730 120.400 -0.556 0.000 2.368 74 K HA 0.342 4.661 4.320 -0.003 0.000 0.282 74 K C 0.660 177.075 176.600 -0.308 0.000 1.035 74 K CA 0.211 56.053 56.287 -0.741 0.000 0.973 74 K CB 0.693 32.754 32.500 -0.731 0.000 0.957 74 K HN 0.913 nan 8.250 nan 0.000 0.474 75 T N 0.414 114.824 114.554 -0.239 0.000 2.862 75 T HA 0.236 4.585 4.350 -0.003 0.000 0.276 75 T C 1.148 175.785 174.700 -0.105 0.000 0.974 75 T CA -0.626 61.400 62.100 -0.123 0.000 0.966 75 T CB 1.120 69.940 68.868 -0.081 0.000 1.072 75 T HN 0.593 nan 8.240 nan 0.000 0.538 76 R N 0.128 120.591 120.500 -0.063 0.000 2.152 76 R HA 0.026 4.364 4.340 -0.003 0.000 0.232 76 R C 2.333 178.606 176.300 -0.045 0.000 1.117 76 R CA 1.114 57.186 56.100 -0.046 0.000 0.981 76 R CB -0.630 29.654 30.300 -0.026 0.000 0.870 76 R HN 0.791 nan 8.270 nan 0.000 0.451 77 A N 0.425 123.217 122.820 -0.047 0.000 2.235 77 A HA -0.042 4.276 4.320 -0.003 0.000 0.208 77 A C 0.273 177.831 177.584 -0.045 0.000 1.172 77 A CA 0.222 52.238 52.037 -0.035 0.000 0.786 77 A CB 0.252 19.237 19.000 -0.025 0.000 0.804 77 A HN 0.249 nan 8.150 nan 0.000 0.479 78 Q N -1.510 118.242 119.800 -0.081 0.000 2.493 78 Q HA -0.192 4.147 4.340 -0.003 0.000 0.260 78 Q C -0.474 175.462 176.000 -0.107 0.000 0.905 78 Q CA 1.323 57.064 55.803 -0.103 0.000 1.140 78 Q CB -2.230 26.483 28.738 -0.043 0.000 1.435 78 Q HN 0.898 nan 8.270 nan 0.000 0.581 79 Q N -0.513 119.221 119.800 -0.110 0.000 2.282 79 Q HA 0.580 4.919 4.340 -0.003 0.000 0.260 79 Q C -0.493 175.445 176.000 -0.105 0.000 0.964 79 Q CA -0.512 55.269 55.803 -0.038 0.000 0.880 79 Q CB 0.917 29.660 28.738 0.008 0.000 1.286 79 Q HN 0.043 nan 8.270 nan 0.000 0.445 80 F N 2.037 121.996 119.950 0.015 0.000 2.427 80 F HA 0.281 4.806 4.527 -0.003 0.000 0.352 80 F C 0.402 176.211 175.800 0.015 0.000 1.100 80 F CA -0.384 57.626 58.000 0.017 0.000 1.191 80 F CB 0.837 39.848 39.000 0.018 0.000 1.128 80 F HN 0.227 nan 8.300 nan 0.000 0.533 81 V N -0.428 119.581 119.914 0.159 0.000 3.074 81 V HA 0.661 4.779 4.120 -0.003 0.000 0.314 81 V C -0.307 175.849 176.094 0.105 0.000 1.117 81 V CA -1.034 61.326 62.300 0.101 0.000 1.014 81 V CB 1.593 33.442 31.823 0.044 0.000 1.057 81 V HN 0.571 nan 8.190 nan 0.000 0.438 82 S N 1.358 117.101 115.700 0.072 0.000 2.565 82 S HA 0.684 5.152 4.470 -0.003 0.000 0.274 82 S C 0.013 174.636 174.600 0.039 0.000 1.309 82 S CA -0.024 58.212 58.200 0.059 0.000 1.043 82 S CB 1.103 64.328 63.200 0.041 0.000 0.939 82 S HN 1.232 nan 8.310 nan 0.000 0.504 83 T N 1.588 116.161 114.554 0.032 0.000 2.853 83 T HA 0.624 4.973 4.350 -0.003 0.000 0.311 83 T C -2.027 172.671 174.700 -0.004 0.000 1.307 83 T CA -0.915 61.190 62.100 0.009 0.000 1.019 83 T CB 1.003 69.871 68.868 0.001 0.000 1.264 83 T HN 0.801 nan 8.240 nan 0.000 0.497 84 K N 2.208 122.598 120.400 -0.018 0.000 2.555 84 K HA 0.829 5.148 4.320 -0.003 0.000 0.279 84 K C -1.735 174.843 176.600 -0.036 0.000 0.986 84 K CA -1.095 55.176 56.287 -0.026 0.000 0.880 84 K CB 2.203 34.697 32.500 -0.010 0.000 1.474 84 K HN 0.605 nan 8.250 nan 0.000 0.433 85 I N 0.687 121.232 120.570 -0.042 0.000 2.692 85 I HA 0.254 4.422 4.170 -0.003 0.000 0.293 85 I C -1.662 174.446 176.117 -0.016 0.000 1.200 85 I CA -0.803 60.477 61.300 -0.034 0.000 1.036 85 I CB 2.353 40.314 38.000 -0.065 0.000 1.258 85 I HN 0.896 nan 8.210 nan 0.000 0.421 86 N N 6.614 125.312 118.700 -0.002 0.000 2.402 86 N HA 0.264 5.002 4.740 -0.003 0.000 0.252 86 N C 0.826 176.346 175.510 0.018 0.000 1.118 86 N CA -0.402 52.649 53.050 0.002 0.000 0.945 86 N CB 0.778 39.262 38.487 -0.006 0.000 1.147 86 N HN 0.640 nan 8.380 nan 0.000 0.495 87 L N 2.193 123.431 121.223 0.025 0.000 2.353 87 L HA -0.102 4.237 4.340 -0.003 0.000 0.220 87 L C 1.127 178.019 176.870 0.037 0.000 1.133 87 L CA 0.540 55.410 54.840 0.051 0.000 0.798 87 L CB -0.207 41.883 42.059 0.052 0.000 0.922 87 L HN 0.608 nan 8.230 nan 0.000 0.445 88 D N 0.041 120.445 120.400 0.006 0.000 2.371 88 D HA -0.127 4.511 4.640 -0.003 0.000 0.221 88 D C 1.548 177.810 176.300 -0.063 0.000 0.986 88 D CA 0.616 54.603 54.000 -0.020 0.000 0.899 88 D CB 0.055 40.841 40.800 -0.024 0.000 0.902 88 D HN 0.275 nan 8.370 nan 0.000 0.530 89 D N -0.663 119.699 120.400 -0.063 0.000 2.117 89 D HA -0.103 4.536 4.640 -0.003 0.000 0.198 89 D C 1.460 177.514 176.300 -0.409 0.000 0.982 89 D CA 1.132 55.020 54.000 -0.187 0.000 0.828 89 D CB 0.106 40.855 40.800 -0.086 0.000 0.967 89 D HN 0.416 nan 8.370 nan 0.000 0.464 90 H N -1.639 117.392 119.070 -0.065 0.000 3.398 90 H HA 0.186 4.740 4.556 -0.002 0.000 0.260 90 H C 0.002 175.216 175.328 -0.189 0.000 1.189 90 H CA -0.248 55.683 56.048 -0.195 0.000 1.145 90 H CB 1.719 31.344 29.762 -0.229 0.000 1.599 90 H HN -0.003 nan 8.280 nan 0.000 0.615 91 I N 2.078 122.677 120.570 0.049 0.000 2.315 91 I HA 0.422 4.590 4.170 -0.003 0.000 0.291 91 I C 0.667 176.790 176.117 0.009 0.000 1.006 91 I CA -0.513 60.822 61.300 0.058 0.000 1.265 91 I CB 0.826 38.883 38.000 0.096 0.000 1.387 91 I HN -0.004 nan 8.210 nan 0.000 0.475 92 A N 5.826 128.647 122.820 0.002 0.000 2.322 92 A HA 0.649 4.967 4.320 -0.003 0.000 0.327 92 A C -0.187 177.401 177.584 0.008 0.000 1.134 92 A CA -0.641 51.391 52.037 -0.008 0.000 0.831 92 A CB 1.109 20.093 19.000 -0.026 0.000 1.288 92 A HN 0.657 nan 8.150 nan 0.000 0.472 93 N N 1.246 119.948 118.700 0.003 0.000 2.546 93 N HA 0.310 5.048 4.740 -0.003 0.000 0.238 93 N C -1.337 174.176 175.510 0.005 0.000 0.984 93 N CA -0.401 52.653 53.050 0.008 0.000 0.935 93 N CB 0.341 38.832 38.487 0.006 0.000 1.122 93 N HN 0.346 nan 8.380 nan 0.000 0.510 94 I N 2.941 123.517 120.570 0.009 0.000 2.307 94 I HA 0.166 4.334 4.170 -0.003 0.000 0.287 94 I C 0.433 176.556 176.117 0.009 0.000 1.054 94 I CA -0.240 61.065 61.300 0.008 0.000 1.218 94 I CB 0.057 38.063 38.000 0.011 0.000 1.398 94 I HN 0.646 nan 8.210 nan 0.000 0.475 95 D N 5.720 126.124 120.400 0.006 0.000 2.692 95 D HA -0.208 4.430 4.640 -0.003 0.000 0.233 95 D C 1.246 177.550 176.300 0.008 0.000 1.172 95 D CA 1.528 55.532 54.000 0.006 0.000 0.636 95 D CB -0.654 40.150 40.800 0.006 0.000 1.028 95 D HN 1.093 nan 8.370 nan 0.000 0.419 96 G N -1.237 107.568 108.800 0.008 0.000 2.175 96 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.244 96 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.244 96 G C 0.470 175.378 174.900 0.013 0.000 0.982 96 G CA 0.407 45.513 45.100 0.010 0.000 0.641 96 G HN 0.769 nan 8.290 nan 0.000 0.527 97 T N 1.112 115.675 114.554 0.016 0.000 2.861 97 T HA 0.616 4.965 4.350 -0.003 0.000 0.287 97 T C 0.240 174.956 174.700 0.027 0.000 1.003 97 T CA -0.585 61.528 62.100 0.021 0.000 0.977 97 T CB 1.849 70.729 68.868 0.021 0.000 0.996 97 T HN 0.354 nan 8.240 nan 0.000 0.448 98 L N 3.919 125.162 121.223 0.033 0.000 2.360 98 L HA 0.411 4.750 4.340 -0.003 0.000 0.276 98 L C 0.410 177.315 176.870 0.058 0.000 1.121 98 L CA -0.105 54.761 54.840 0.044 0.000 0.845 98 L CB 0.159 42.248 42.059 0.050 0.000 1.143 98 L HN 0.271 nan 8.230 nan 0.000 0.452 99 K N 3.412 123.849 120.400 0.063 0.000 2.464 99 K HA 0.330 4.648 4.320 -0.003 0.000 0.253 99 K C -1.152 175.514 176.600 0.111 0.000 0.933 99 K CA -0.848 55.489 56.287 0.084 0.000 0.801 99 K CB 2.543 35.076 32.500 0.055 0.000 1.271 99 K HN 0.274 nan 8.250 nan 0.000 0.430 100 Y N 2.131 122.455 120.300 0.041 0.000 2.301 100 Y HA 0.225 4.774 4.550 -0.002 0.000 0.325 100 Y C 0.172 176.107 175.900 0.058 0.000 1.203 100 Y CA 0.265 58.397 58.100 0.054 0.000 1.255 100 Y CB 0.926 39.405 38.460 0.032 0.000 1.232 100 Y HN 0.690 nan 8.280 nan 0.000 0.501 101 E N 0.000 119.790 120.200 -0.684 0.000 2.725 101 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 101 E CA 0.000 56.177 56.400 -0.371 0.000 0.976 101 E CB 0.000 29.611 29.700 -0.149 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440