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 1huu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKTELINAV AETSGLSKKD ATKAVDAVFD SITEALRKGD KVQLIGFGNF DATA SEQUENCE EVRERAARXX XXXXXXXXME IPASKVPAFK PGKALKDAVK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N 3.522 122.211 118.700 -0.018 0.000 2.671 2 N HA 0.441 5.182 4.740 0.002 0.000 0.303 2 N C 0.170 175.661 175.510 -0.032 0.000 1.277 2 N CA -0.655 52.377 53.050 -0.031 0.000 0.933 2 N CB 0.668 39.139 38.487 -0.027 0.000 1.190 2 N HN 0.755 nan 8.380 nan 0.000 0.600 3 K N -0.819 119.555 120.400 -0.044 0.000 2.063 3 K HA -0.122 4.199 4.320 0.002 0.000 0.208 3 K C 1.263 177.857 176.600 -0.010 0.000 1.048 3 K CA 1.880 58.145 56.287 -0.037 0.000 0.928 3 K CB -0.481 31.990 32.500 -0.049 0.000 0.713 3 K HN 0.625 nan 8.250 nan 0.000 0.442 4 T N 1.204 115.751 114.554 -0.011 0.000 2.746 4 T HA -0.133 4.218 4.350 0.002 0.000 0.267 4 T C 1.427 176.128 174.700 0.000 0.000 1.039 4 T CA 1.706 63.804 62.100 -0.003 0.000 1.142 4 T CB -0.170 68.695 68.868 -0.006 0.000 0.866 4 T HN 0.415 nan 8.240 nan 0.000 0.444 5 E N 0.477 120.676 120.200 -0.002 0.000 2.106 5 E HA -0.067 4.285 4.350 0.002 0.000 0.192 5 E C 2.142 178.747 176.600 0.007 0.000 0.984 5 E CA 0.608 57.009 56.400 0.002 0.000 0.806 5 E CB -0.221 29.479 29.700 0.000 0.000 0.750 5 E HN 0.231 nan 8.360 nan 0.000 0.458 6 L N 1.258 122.486 121.223 0.009 0.000 2.017 6 L HA -0.149 4.193 4.340 0.002 0.000 0.208 6 L C 2.033 178.918 176.870 0.025 0.000 1.073 6 L CA 1.521 56.375 54.840 0.022 0.000 0.745 6 L CB -0.275 41.804 42.059 0.034 0.000 0.894 6 L HN 0.092 nan 8.230 nan 0.000 0.432 7 I N -0.160 120.424 120.570 0.023 0.000 2.208 7 I HA -0.360 3.811 4.170 0.002 0.000 0.245 7 I C 2.111 178.235 176.117 0.012 0.000 1.097 7 I CA 1.925 63.237 61.300 0.020 0.000 1.363 7 I CB -0.558 37.453 38.000 0.017 0.000 1.051 7 I HN 0.445 nan 8.210 nan 0.000 0.413 8 N N 0.693 119.398 118.700 0.009 0.000 2.120 8 N HA -0.155 4.586 4.740 0.002 0.000 0.188 8 N C 1.993 177.507 175.510 0.007 0.000 1.024 8 N CA 1.156 54.210 53.050 0.006 0.000 0.852 8 N CB -0.193 38.297 38.487 0.005 0.000 1.003 8 N HN 0.336 nan 8.380 nan 0.000 0.424 9 A N 0.846 123.671 122.820 0.010 0.000 1.902 9 A HA -0.085 4.237 4.320 0.002 0.000 0.217 9 A C 2.404 179.993 177.584 0.008 0.000 1.181 9 A CA 1.103 53.146 52.037 0.010 0.000 0.623 9 A CB -0.729 18.280 19.000 0.014 0.000 0.818 9 A HN 0.096 nan 8.150 nan 0.000 0.443 10 V N -0.109 119.810 119.914 0.009 0.000 2.343 10 V HA -0.251 3.870 4.120 0.002 0.000 0.247 10 V C 3.058 179.152 176.094 0.000 0.000 1.051 10 V CA 1.938 64.240 62.300 0.003 0.000 1.036 10 V CB -1.279 30.546 31.823 0.003 0.000 0.654 10 V HN 0.619 nan 8.190 nan 0.000 0.451 11 A N -0.194 122.627 122.820 0.002 0.000 1.877 11 A HA -0.260 4.061 4.320 0.002 0.000 0.216 11 A C 2.142 179.726 177.584 0.001 0.000 1.186 11 A CA 2.106 54.143 52.037 0.000 0.000 0.620 11 A CB -0.544 18.456 19.000 0.001 0.000 0.822 11 A HN 0.547 nan 8.150 nan 0.000 0.443 12 E N -0.640 119.562 120.200 0.002 0.000 2.077 12 E HA -0.128 4.224 4.350 0.002 0.000 0.193 12 E C 2.289 178.891 176.600 0.002 0.000 0.989 12 E CA 1.998 58.400 56.400 0.003 0.000 0.800 12 E CB -0.293 29.409 29.700 0.004 0.000 0.746 12 E HN 0.829 nan 8.360 nan 0.000 0.452 13 T N -2.478 112.078 114.554 0.003 0.000 3.054 13 T HA -0.007 4.345 4.350 0.002 0.000 0.259 13 T C 1.885 176.585 174.700 -0.000 0.000 1.092 13 T CA 0.851 62.952 62.100 0.002 0.000 1.121 13 T CB -0.053 68.817 68.868 0.004 0.000 0.912 13 T HN 0.139 nan 8.240 nan 0.000 0.489 14 S N 0.316 116.015 115.700 -0.002 0.000 2.503 14 S HA 0.453 4.925 4.470 0.002 0.000 0.217 14 S C 2.020 176.618 174.600 -0.004 0.000 0.999 14 S CA 0.534 58.731 58.200 -0.005 0.000 0.914 14 S CB -0.462 62.733 63.200 -0.009 0.000 0.782 14 S HN 1.201 nan 8.310 nan 0.000 0.520 15 G N 0.950 109.749 108.800 -0.003 0.000 2.176 15 G HA2 -0.213 3.748 3.960 0.002 0.000 0.253 15 G HA3 -0.213 3.748 3.960 0.002 0.000 0.253 15 G C -0.027 174.871 174.900 -0.004 0.000 0.979 15 G CA 0.317 45.416 45.100 -0.003 0.000 0.641 15 G HN 0.523 nan 8.290 nan 0.000 0.530 16 L N 1.523 122.743 121.223 -0.005 0.000 2.456 16 L HA 0.530 4.871 4.340 0.002 0.000 0.257 16 L C 1.626 178.494 176.870 -0.004 0.000 1.162 16 L CA 0.011 54.847 54.840 -0.005 0.000 0.808 16 L CB 1.038 43.092 42.059 -0.008 0.000 1.136 16 L HN 0.458 nan 8.230 nan 0.000 0.466 17 S N 0.349 116.047 115.700 -0.004 0.000 2.614 17 S HA 0.156 4.628 4.470 0.002 0.000 0.265 17 S C 0.700 175.299 174.600 -0.002 0.000 1.303 17 S CA -0.672 57.526 58.200 -0.002 0.000 1.000 17 S CB 1.085 64.284 63.200 -0.003 0.000 0.935 17 S HN 0.551 nan 8.310 nan 0.000 0.551 18 K N 0.546 120.945 120.400 -0.001 0.000 2.147 18 K HA -0.098 4.223 4.320 0.002 0.000 0.205 18 K C 2.124 178.724 176.600 0.000 0.000 1.049 18 K CA 1.203 57.490 56.287 0.000 0.000 0.936 18 K CB -0.173 32.328 32.500 0.001 0.000 0.722 18 K HN 0.613 nan 8.250 nan 0.000 0.446 19 K N 0.979 121.378 120.400 -0.001 0.000 2.025 19 K HA -0.158 4.164 4.320 0.002 0.000 0.207 19 K C 1.358 177.957 176.600 -0.002 0.000 1.049 19 K CA 1.661 57.948 56.287 -0.001 0.000 0.933 19 K CB 0.129 32.628 32.500 -0.002 0.000 0.714 19 K HN 0.037 nan 8.250 nan 0.000 0.438 20 D N 0.311 120.708 120.400 -0.004 0.000 2.117 20 D HA -0.102 4.540 4.640 0.002 0.000 0.198 20 D C 1.733 178.028 176.300 -0.007 0.000 0.982 20 D CA 1.177 55.173 54.000 -0.007 0.000 0.828 20 D CB -0.160 40.636 40.800 -0.008 0.000 0.967 20 D HN 0.298 nan 8.370 nan 0.000 0.464 21 A N 0.370 123.187 122.820 -0.005 0.000 1.933 21 A HA -0.165 4.156 4.320 0.002 0.000 0.218 21 A C 2.335 179.920 177.584 0.002 0.000 1.175 21 A CA 1.963 53.998 52.037 -0.004 0.000 0.628 21 A CB -0.818 18.182 19.000 -0.000 0.000 0.814 21 A HN 0.204 nan 8.150 nan 0.000 0.444 22 T N 0.015 114.571 114.554 0.004 0.000 2.737 22 T HA -0.127 4.225 4.350 0.002 0.000 0.265 22 T C 1.933 176.638 174.700 0.008 0.000 1.038 22 T CA 1.686 63.792 62.100 0.010 0.000 1.144 22 T CB -0.198 68.674 68.868 0.007 0.000 0.866 22 T HN 0.557 nan 8.240 nan 0.000 0.434 23 K N 1.210 121.610 120.400 -0.000 0.000 2.032 23 K HA -0.039 4.282 4.320 0.002 0.000 0.209 23 K C 2.662 179.253 176.600 -0.014 0.000 1.048 23 K CA 1.334 57.617 56.287 -0.006 0.000 0.927 23 K CB -0.330 32.164 32.500 -0.009 0.000 0.712 23 K HN 0.284 nan 8.250 nan 0.000 0.441 24 A N 0.951 123.759 122.820 -0.021 0.000 1.902 24 A HA -0.115 4.206 4.320 0.002 0.000 0.217 24 A C 2.383 179.933 177.584 -0.056 0.000 1.181 24 A CA 1.369 53.382 52.037 -0.041 0.000 0.623 24 A CB -0.594 18.382 19.000 -0.040 0.000 0.818 24 A HN 0.081 nan 8.150 nan 0.000 0.443 25 V N 0.467 120.371 119.914 -0.017 0.000 2.358 25 V HA -0.219 3.902 4.120 0.002 0.000 0.246 25 V C 2.196 178.330 176.094 0.067 0.000 1.047 25 V CA 2.283 64.597 62.300 0.024 0.000 1.035 25 V CB -0.734 31.146 31.823 0.095 0.000 0.658 25 V HN 0.488 nan 8.190 nan 0.000 0.452 26 D N 0.398 120.832 120.400 0.058 0.000 2.117 26 D HA -0.120 4.521 4.640 0.002 0.000 0.197 26 D C 2.233 178.542 176.300 0.014 0.000 0.987 26 D CA 1.661 55.701 54.000 0.067 0.000 0.829 26 D CB -0.326 40.495 40.800 0.035 0.000 0.961 26 D HN 0.422 nan 8.370 nan 0.000 0.460 27 A N 0.580 123.380 122.820 -0.033 0.000 1.933 27 A HA -0.141 4.181 4.320 0.002 0.000 0.218 27 A C 2.545 180.051 177.584 -0.131 0.000 1.175 27 A CA 1.176 53.175 52.037 -0.064 0.000 0.628 27 A CB -0.736 18.228 19.000 -0.060 0.000 0.814 27 A HN 0.140 nan 8.150 nan 0.000 0.444 28 V N -1.106 118.670 119.914 -0.229 0.000 2.233 28 V HA -0.259 3.862 4.120 0.002 0.000 0.247 28 V C 2.332 178.118 176.094 -0.513 0.000 1.050 28 V CA 2.317 64.357 62.300 -0.433 0.000 1.010 28 V CB -0.961 30.447 31.823 -0.692 0.000 0.637 28 V HN 0.579 nan 8.190 nan 0.000 0.444 29 F N 0.368 120.261 119.950 -0.095 0.000 2.186 29 F HA -0.100 4.428 4.527 0.002 0.000 0.299 29 F C 2.275 178.012 175.800 -0.104 0.000 1.090 29 F CA 1.338 59.267 58.000 -0.118 0.000 1.307 29 F CB -0.772 38.165 39.000 -0.106 0.000 1.019 29 F HN 0.207 nan 8.300 nan 0.000 0.489 30 D N -0.414 120.003 120.400 0.028 0.000 2.144 30 D HA -0.114 4.527 4.640 0.002 0.000 0.200 30 D C 2.385 178.666 176.300 -0.032 0.000 0.978 30 D CA 1.344 55.345 54.000 0.003 0.000 0.833 30 D CB -0.435 40.363 40.800 -0.003 0.000 0.961 30 D HN 0.113 nan 8.370 nan 0.000 0.470 31 S N 0.308 115.968 115.700 -0.067 0.000 2.356 31 S HA -0.066 4.406 4.470 0.002 0.000 0.223 31 S C 2.193 176.749 174.600 -0.074 0.000 1.032 31 S CA 0.465 58.623 58.200 -0.070 0.000 1.005 31 S CB -0.113 63.034 63.200 -0.088 0.000 0.867 31 S HN 0.259 nan 8.310 nan 0.000 0.449 32 I N 1.416 121.916 120.570 -0.117 0.000 2.226 32 I HA -0.192 3.979 4.170 0.002 0.000 0.245 32 I C 2.452 178.507 176.117 -0.102 0.000 1.100 32 I CA 1.147 62.362 61.300 -0.141 0.000 1.374 32 I CB -0.741 37.092 38.000 -0.278 0.000 1.057 32 I HN 0.283 nan 8.210 nan 0.000 0.413 33 T N -0.291 114.221 114.554 -0.070 0.000 2.746 33 T HA -0.208 4.144 4.350 0.002 0.000 0.267 33 T C 1.797 176.485 174.700 -0.020 0.000 1.039 33 T CA 1.498 63.575 62.100 -0.038 0.000 1.142 33 T CB -0.185 68.673 68.868 -0.016 0.000 0.866 33 T HN 0.250 nan 8.240 nan 0.000 0.444 34 E N 1.553 121.741 120.200 -0.020 0.000 2.072 34 E HA 0.007 4.358 4.350 0.002 0.000 0.191 34 E C 2.259 178.857 176.600 -0.005 0.000 0.985 34 E CA 1.341 57.734 56.400 -0.011 0.000 0.801 34 E CB -0.649 29.043 29.700 -0.013 0.000 0.750 34 E HN 0.411 nan 8.360 nan 0.000 0.452 35 A N 0.599 123.414 122.820 -0.008 0.000 1.908 35 A HA -0.163 4.158 4.320 0.002 0.000 0.218 35 A C 2.365 179.961 177.584 0.021 0.000 1.181 35 A CA 1.590 53.631 52.037 0.007 0.000 0.627 35 A CB -0.804 18.202 19.000 0.010 0.000 0.818 35 A HN 0.347 nan 8.150 nan 0.000 0.445 36 L N -1.309 119.926 121.223 0.020 0.000 2.093 36 L HA -0.165 4.176 4.340 0.002 0.000 0.208 36 L C 2.788 179.677 176.870 0.030 0.000 1.085 36 L CA 1.626 56.489 54.840 0.039 0.000 0.755 36 L CB -0.522 41.563 42.059 0.043 0.000 0.904 36 L HN 0.483 nan 8.230 nan 0.000 0.435 37 R N 0.707 121.218 120.500 0.018 0.000 2.096 37 R HA -0.216 4.125 4.340 0.002 0.000 0.240 37 R C 2.048 178.357 176.300 0.016 0.000 1.139 37 R CA 1.597 57.707 56.100 0.015 0.000 0.952 37 R CB 0.032 30.337 30.300 0.008 0.000 0.854 37 R HN 0.032 nan 8.270 nan 0.000 0.436 38 K N -0.786 119.623 120.400 0.015 0.000 2.439 38 K HA 0.059 4.381 4.320 0.002 0.000 0.197 38 K C 0.828 177.440 176.600 0.020 0.000 1.041 38 K CA 0.952 57.248 56.287 0.015 0.000 0.970 38 K CB 0.009 32.516 32.500 0.013 0.000 0.773 38 K HN 0.551 nan 8.250 nan 0.000 0.479 39 G N 1.117 109.932 108.800 0.026 0.000 2.132 39 G HA2 -0.279 3.683 3.960 0.002 0.000 0.234 39 G HA3 -0.279 3.683 3.960 0.002 0.000 0.234 39 G C -0.193 174.729 174.900 0.035 0.000 0.989 39 G CA 0.248 45.366 45.100 0.031 0.000 0.676 39 G HN 0.419 nan 8.290 nan 0.000 0.522 40 D N 0.138 120.560 120.400 0.037 0.000 2.387 40 D HA 0.598 5.239 4.640 0.002 0.000 0.251 40 D C 0.521 176.857 176.300 0.061 0.000 1.141 40 D CA -0.195 53.829 54.000 0.041 0.000 0.987 40 D CB 0.513 41.334 40.800 0.034 0.000 1.116 40 D HN 0.221 nan 8.370 nan 0.000 0.491 41 K N 0.398 120.838 120.400 0.066 0.000 2.221 41 K HA 0.488 4.809 4.320 0.002 0.000 0.258 41 K C -1.145 175.520 176.600 0.109 0.000 0.944 41 K CA -1.012 55.331 56.287 0.093 0.000 0.823 41 K CB 2.233 34.775 32.500 0.070 0.000 1.113 41 K HN 0.152 nan 8.250 nan 0.000 0.431 42 V N 3.842 123.861 119.914 0.175 0.000 2.328 42 V HA 0.172 4.293 4.120 0.002 0.000 0.278 42 V C -0.556 175.671 176.094 0.221 0.000 1.021 42 V CA -0.712 61.708 62.300 0.199 0.000 0.838 42 V CB 1.016 32.996 31.823 0.262 0.000 0.999 42 V HN 0.703 nan 8.190 nan 0.000 0.447 43 Q N 5.754 125.640 119.800 0.144 0.000 2.368 43 Q HA 0.624 4.966 4.340 0.002 0.000 0.263 43 Q C -1.173 174.901 176.000 0.124 0.000 1.009 43 Q CA -0.332 55.539 55.803 0.113 0.000 0.818 43 Q CB 2.182 30.958 28.738 0.064 0.000 1.239 43 Q HN 0.649 nan 8.270 nan 0.000 0.464 44 L N 4.658 125.980 121.223 0.165 0.000 2.316 44 L HA 0.479 4.820 4.340 0.002 0.000 0.280 44 L C 0.115 177.078 176.870 0.155 0.000 1.006 44 L CA -0.996 53.949 54.840 0.175 0.000 0.836 44 L CB 0.768 42.990 42.059 0.272 0.000 1.221 44 L HN 0.606 nan 8.230 nan 0.000 0.418 45 I N 0.477 121.109 120.570 0.103 0.000 2.826 45 I HA 0.231 4.402 4.170 0.002 0.000 0.295 45 I C 1.331 177.515 176.117 0.111 0.000 1.213 45 I CA 0.664 62.012 61.300 0.081 0.000 1.436 45 I CB -0.115 37.917 38.000 0.055 0.000 1.348 45 I HN 0.903 nan 8.210 nan 0.000 0.570 46 G N 4.471 113.325 108.800 0.091 0.000 2.498 46 G HA2 -0.378 3.583 3.960 0.002 0.000 0.229 46 G HA3 -0.378 3.583 3.960 0.002 0.000 0.229 46 G C 0.496 175.492 174.900 0.160 0.000 1.156 46 G CA 0.749 45.914 45.100 0.107 0.000 0.680 46 G HN 0.695 nan 8.290 nan 0.000 0.512 47 F N 2.109 122.101 119.950 0.069 0.000 2.092 47 F HA 0.473 5.001 4.527 0.001 0.000 0.286 47 F C 1.681 177.558 175.800 0.128 0.000 1.116 47 F CA 2.974 61.050 58.000 0.127 0.000 1.185 47 F CB 0.255 39.358 39.000 0.171 0.000 1.034 47 F HN 1.014 nan 8.300 nan 0.000 0.479 48 G N -0.533 108.347 108.800 0.133 0.000 2.327 48 G HA2 0.208 4.169 3.960 0.002 0.000 0.291 48 G HA3 0.208 4.169 3.960 0.002 0.000 0.291 48 G C -2.013 172.825 174.900 -0.104 0.000 1.290 48 G CA -0.938 44.023 45.100 -0.232 0.000 0.857 48 G HN 0.309 nan 8.290 nan 0.000 0.520 49 N N -0.989 117.474 118.700 -0.394 0.000 2.240 49 N HA 0.721 5.462 4.740 0.002 0.000 0.302 49 N C -1.617 173.758 175.510 -0.226 0.000 1.106 49 N CA -0.619 52.338 53.050 -0.156 0.000 0.778 49 N CB 2.327 40.749 38.487 -0.108 0.000 1.431 49 N HN 0.293 nan 8.380 nan 0.000 0.479 50 F N 0.919 120.977 119.950 0.181 0.000 2.480 50 F HA 0.457 4.985 4.527 0.002 0.000 0.329 50 F C 0.367 176.232 175.800 0.108 0.000 1.091 50 F CA -0.503 57.621 58.000 0.206 0.000 0.972 50 F CB 1.625 40.765 39.000 0.234 0.000 1.150 50 F HN 0.518 nan 8.300 nan 0.000 0.467 51 E N 0.168 120.527 120.200 0.266 0.000 2.437 51 E HA 0.706 5.057 4.350 0.002 0.000 0.280 51 E C -2.229 174.453 176.600 0.137 0.000 1.044 51 E CA -1.063 55.431 56.400 0.157 0.000 0.826 51 E CB 2.104 31.855 29.700 0.086 0.000 1.358 51 E HN 0.254 nan 8.360 nan 0.000 0.459 52 V N 1.039 121.010 119.914 0.094 0.000 2.459 52 V HA 0.540 4.662 4.120 0.002 0.000 0.295 52 V C -0.296 175.831 176.094 0.055 0.000 1.029 52 V CA -0.663 61.683 62.300 0.077 0.000 0.874 52 V CB 1.408 33.269 31.823 0.063 0.000 0.985 52 V HN 0.554 nan 8.190 nan 0.000 0.438 53 R N 2.590 123.119 120.500 0.049 0.000 2.711 53 R HA 0.544 4.885 4.340 0.002 0.000 0.284 53 R C -0.637 175.681 176.300 0.030 0.000 0.968 53 R CA -0.762 55.359 56.100 0.034 0.000 0.924 53 R CB 2.594 32.913 30.300 0.031 0.000 1.162 53 R HN 0.788 nan 8.270 nan 0.000 0.465 54 E N 2.690 122.904 120.200 0.023 0.000 2.197 54 E HA 0.159 4.510 4.350 0.002 0.000 0.281 54 E C -0.833 175.777 176.600 0.017 0.000 0.995 54 E CA -0.678 55.734 56.400 0.020 0.000 0.808 54 E CB 1.282 30.992 29.700 0.017 0.000 1.093 54 E HN 0.321 nan 8.360 nan 0.000 0.394 55 R N 3.140 123.650 120.500 0.017 0.000 2.221 55 R HA 0.415 4.757 4.340 0.002 0.000 0.327 55 R C -0.689 175.618 176.300 0.011 0.000 1.033 55 R CA -0.313 55.795 56.100 0.014 0.000 0.887 55 R CB 1.010 31.320 30.300 0.015 0.000 1.057 55 R HN 0.583 nan 8.270 nan 0.000 0.455 56 A N 3.531 126.357 122.820 0.009 0.000 2.498 56 A HA 0.365 4.687 4.320 0.002 0.000 0.239 56 A C 0.176 177.765 177.584 0.007 0.000 1.068 56 A CA 0.126 52.167 52.037 0.008 0.000 0.766 56 A CB 0.278 19.282 19.000 0.007 0.000 1.003 56 A HN 0.933 nan 8.150 nan 0.000 0.497 57 A N 2.483 125.307 122.820 0.007 0.000 2.483 57 A HA 0.580 4.901 4.320 0.002 0.000 0.238 57 A C 0.744 178.331 177.584 0.005 0.000 1.070 57 A CA 0.595 52.636 52.037 0.006 0.000 0.770 57 A CB 0.041 19.044 19.000 0.006 0.000 1.008 57 A HN 1.365 nan 8.150 nan 0.000 0.497 70 E N 0.470 120.672 120.200 0.003 0.000 2.442 70 E HA -0.122 4.229 4.350 0.002 0.000 0.256 70 E C -0.981 175.621 176.600 0.004 0.000 1.095 70 E CA 0.977 57.379 56.400 0.003 0.000 0.747 70 E CB -2.119 27.582 29.700 0.003 0.000 1.310 70 E HN 0.731 nan 8.360 nan 0.000 0.396 71 I N 1.081 121.654 120.570 0.004 0.000 2.468 71 I HA 0.279 4.450 4.170 0.002 0.000 0.285 71 I C -1.960 174.160 176.117 0.006 0.000 1.039 71 I CA -2.070 59.233 61.300 0.005 0.000 1.074 71 I CB 2.180 40.184 38.000 0.005 0.000 1.228 71 I HN -0.207 nan 8.210 nan 0.000 0.436 72 P HA 0.168 nan 4.420 nan 0.000 0.273 72 P C -0.413 176.891 177.300 0.008 0.000 1.250 72 P CA -0.300 62.804 63.100 0.006 0.000 0.793 72 P CB 0.865 32.569 31.700 0.006 0.000 1.011 73 A N 1.326 124.151 122.820 0.008 0.000 2.332 73 A HA 0.539 4.860 4.320 0.002 0.000 0.258 73 A C 0.399 177.989 177.584 0.011 0.000 1.087 73 A CA 0.132 52.175 52.037 0.010 0.000 0.802 73 A CB -0.352 18.654 19.000 0.009 0.000 1.042 73 A HN 0.685 nan 8.150 nan 0.000 0.489 74 S N 0.313 116.021 115.700 0.013 0.000 2.596 74 S HA 0.656 5.128 4.470 0.002 0.000 0.270 74 S C -1.123 173.489 174.600 0.019 0.000 1.155 74 S CA -1.043 57.166 58.200 0.015 0.000 0.827 74 S CB 1.353 64.561 63.200 0.015 0.000 1.130 74 S HN 0.646 nan 8.310 nan 0.000 0.467 75 K N 0.821 121.234 120.400 0.021 0.000 2.182 75 K HA 0.716 5.037 4.320 0.002 0.000 0.262 75 K C -1.482 175.138 176.600 0.033 0.000 0.957 75 K CA -0.833 55.470 56.287 0.027 0.000 0.842 75 K CB 2.003 34.519 32.500 0.027 0.000 1.099 75 K HN 0.464 nan 8.250 nan 0.000 0.438 76 V N 5.111 125.049 119.914 0.040 0.000 2.444 76 V HA 0.296 4.418 4.120 0.002 0.000 0.294 76 V C -2.221 173.914 176.094 0.069 0.000 1.022 76 V CA -1.996 60.334 62.300 0.049 0.000 0.850 76 V CB 1.627 33.477 31.823 0.044 0.000 0.992 76 V HN 0.717 nan 8.190 nan 0.000 0.426 77 P HA 0.528 nan 4.420 nan 0.000 0.279 77 P C -0.828 176.567 177.300 0.158 0.000 1.239 77 P CA -0.086 63.091 63.100 0.128 0.000 0.789 77 P CB 1.820 33.594 31.700 0.123 0.000 0.933 78 A N 2.877 125.817 122.820 0.200 0.000 2.515 78 A HA 0.773 5.095 4.320 0.002 0.000 0.296 78 A C -1.813 175.921 177.584 0.250 0.000 1.094 78 A CA -0.578 51.570 52.037 0.186 0.000 0.718 78 A CB 1.479 20.538 19.000 0.097 0.000 1.307 78 A HN 0.483 nan 8.150 nan 0.000 0.408 79 F N 0.628 120.561 119.950 -0.028 0.000 2.556 79 F HA 0.661 5.189 4.527 0.002 0.000 0.314 79 F C -0.660 175.010 175.800 -0.217 0.000 1.106 79 F CA -0.479 57.366 58.000 -0.258 0.000 0.911 79 F CB 1.949 40.731 39.000 -0.363 0.000 1.190 79 F HN 0.456 nan 8.300 nan 0.000 0.448 80 K N 7.722 127.497 120.400 -1.043 0.000 2.394 80 K HA 0.387 4.708 4.320 0.002 0.000 0.260 80 K C -2.751 173.062 176.600 -1.312 0.000 0.967 80 K CA -1.933 53.848 56.287 -0.843 0.000 0.855 80 K CB 1.825 34.056 32.500 -0.449 0.000 1.101 80 K HN 0.345 nan 8.250 nan 0.000 0.433 81 P HA 0.006 nan 4.420 nan 0.000 0.271 81 P C 0.006 177.041 177.300 -0.442 0.000 1.216 81 P CA -0.141 62.494 63.100 -0.775 0.000 0.776 81 P CB 0.969 32.479 31.700 -0.317 0.000 0.881 82 G N 2.422 111.021 108.800 -0.335 0.000 2.537 82 G HA2 0.082 4.044 3.960 0.002 0.000 0.273 82 G HA3 0.082 4.044 3.960 0.002 0.000 0.273 82 G C 0.943 175.768 174.900 -0.124 0.000 1.189 82 G CA -0.399 44.590 45.100 -0.185 0.000 0.881 82 G HN 0.356 nan 8.290 nan 0.000 0.535 83 K N 0.675 121.026 120.400 -0.082 0.000 2.074 83 K HA -0.145 4.176 4.320 0.002 0.000 0.209 83 K C 2.732 179.311 176.600 -0.035 0.000 1.048 83 K CA 1.679 57.933 56.287 -0.055 0.000 0.926 83 K CB -0.682 31.795 32.500 -0.038 0.000 0.713 83 K HN 0.472 nan 8.250 nan 0.000 0.444 84 A N 0.976 123.785 122.820 -0.018 0.000 1.883 84 A HA -0.180 4.142 4.320 0.002 0.000 0.217 84 A C 2.206 179.795 177.584 0.007 0.000 1.186 84 A CA 1.561 53.603 52.037 0.009 0.000 0.624 84 A CB -0.586 18.438 19.000 0.039 0.000 0.822 84 A HN 0.314 nan 8.150 nan 0.000 0.444 85 L N -0.309 120.902 121.223 -0.020 0.000 2.093 85 L HA -0.075 4.267 4.340 0.002 0.000 0.208 85 L C 2.195 179.043 176.870 -0.037 0.000 1.085 85 L CA 2.063 56.882 54.840 -0.036 0.000 0.755 85 L CB -0.461 41.504 42.059 -0.157 0.000 0.904 85 L HN 0.314 nan 8.230 nan 0.000 0.435 86 K N -0.403 119.964 120.400 -0.056 0.000 2.063 86 K HA -0.198 4.123 4.320 0.002 0.000 0.208 86 K C 1.673 178.259 176.600 -0.023 0.000 1.048 86 K CA 1.988 58.248 56.287 -0.045 0.000 0.928 86 K CB -0.265 32.200 32.500 -0.058 0.000 0.713 86 K HN 0.413 nan 8.250 nan 0.000 0.442 87 D N 0.198 120.588 120.400 -0.016 0.000 2.183 87 D HA -0.057 4.584 4.640 0.002 0.000 0.203 87 D C 1.707 178.010 176.300 0.004 0.000 0.969 87 D CA 0.923 54.920 54.000 -0.006 0.000 0.842 87 D CB 0.086 40.883 40.800 -0.004 0.000 0.957 87 D HN 0.211 nan 8.370 nan 0.000 0.484 88 A N 0.041 122.868 122.820 0.011 0.000 2.014 88 A HA -0.059 4.262 4.320 0.002 0.000 0.218 88 A C 2.172 179.768 177.584 0.019 0.000 1.163 88 A CA 0.706 52.756 52.037 0.022 0.000 0.652 88 A CB -0.400 18.623 19.000 0.038 0.000 0.808 88 A HN 0.192 nan 8.150 nan 0.000 0.449 89 V N 0.705 120.627 119.914 0.013 0.000 3.052 89 V HA -0.046 4.076 4.120 0.002 0.000 0.254 89 V C 1.457 177.555 176.094 0.007 0.000 1.100 89 V CA 1.272 63.579 62.300 0.012 0.000 1.112 89 V CB -0.524 31.305 31.823 0.009 0.000 0.738 89 V HN 0.771 nan 8.190 nan 0.000 0.469 90 K N 0.000 120.401 120.400 0.002 0.000 2.780 90 K HA 0.000 4.321 4.320 0.002 0.000 0.191 90 K CA 0.000 56.287 56.287 0.000 0.000 0.838 90 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543