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 3h1u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 1 M C 0.000 176.228 176.300 -0.120 0.000 0.000 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.000 1 M CB 0.000 32.554 32.600 -0.076 0.000 0.000 2 Q N 3.735 123.429 119.800 -0.178 0.000 2.418 2 Q HA 0.522 4.862 4.340 -0.000 0.000 0.240 2 Q C -1.945 173.784 176.000 -0.451 0.000 0.859 2 Q CA -0.527 55.110 55.803 -0.277 0.000 0.916 2 Q CB 1.508 30.086 28.738 -0.267 0.000 1.448 2 Q HN 0.724 nan 8.270 nan 0.000 0.439 3 I N -0.856 119.459 120.570 -0.425 0.000 2.793 3 I HA 0.683 4.853 4.170 -0.000 0.000 0.313 3 I C -0.989 174.782 176.117 -0.577 0.000 0.998 3 I CA -0.883 60.137 61.300 -0.468 0.000 1.140 3 I CB 1.045 38.873 38.000 -0.286 0.000 1.327 3 I HN 0.283 nan 8.210 nan 0.000 0.491 4 F N 2.024 121.923 119.950 -0.086 0.000 2.507 4 F HA 0.686 5.213 4.527 -0.000 0.000 0.327 4 F C -0.155 175.604 175.800 -0.068 0.000 1.068 4 F CA -0.926 57.039 58.000 -0.059 0.000 0.965 4 F CB 2.088 41.065 39.000 -0.038 0.000 1.192 4 F HN 0.098 nan 8.300 nan 0.000 0.476 5 V N 2.244 122.269 119.914 0.184 0.000 2.482 5 V HA 0.306 4.426 4.120 -0.000 0.000 0.295 5 V C -0.596 175.568 176.094 0.116 0.000 1.026 5 V CA -1.126 61.233 62.300 0.098 0.000 0.856 5 V CB 1.717 33.572 31.823 0.053 0.000 1.001 5 V HN 0.576 nan 8.190 nan 0.000 0.424 6 K N 4.234 124.722 120.400 0.147 0.000 2.219 6 K HA 0.366 4.686 4.320 -0.000 0.000 0.280 6 K C 0.876 177.555 176.600 0.132 0.000 1.104 6 K CA -0.115 56.275 56.287 0.172 0.000 0.925 6 K CB 0.311 33.018 32.500 0.345 0.000 1.261 6 K HN 0.919 nan 8.250 nan 0.000 0.445 7 T N 0.511 115.114 114.554 0.080 0.000 2.718 7 T HA -0.037 4.313 4.350 -0.000 0.000 0.377 7 T C 1.306 176.030 174.700 0.041 0.000 1.072 7 T CA -0.017 62.116 62.100 0.055 0.000 1.065 7 T CB 0.187 69.078 68.868 0.039 0.000 1.194 7 T HN 0.490 nan 8.240 nan 0.000 0.517 8 L N 0.521 121.760 121.223 0.027 0.000 2.567 8 L HA 0.141 4.481 4.340 -0.000 0.000 0.225 8 L C 2.853 179.728 176.870 0.009 0.000 1.119 8 L CA 0.797 55.646 54.840 0.015 0.000 0.871 8 L CB -0.557 41.510 42.059 0.013 0.000 1.036 8 L HN 0.991 nan 8.230 nan 0.000 0.459 9 T N -3.967 110.594 114.554 0.012 0.000 3.065 9 T HA 0.215 4.565 4.350 -0.000 0.000 0.252 9 T C 1.536 176.239 174.700 0.005 0.000 1.099 9 T CA 0.766 62.871 62.100 0.008 0.000 1.063 9 T CB 0.664 69.538 68.868 0.010 0.000 0.948 9 T HN 0.417 nan 8.240 nan 0.000 0.506 10 G N 1.351 110.156 108.800 0.008 0.000 2.254 10 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.225 10 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.225 10 G C 0.220 175.127 174.900 0.011 0.000 1.003 10 G CA 0.034 45.136 45.100 0.003 0.000 0.622 10 G HN 0.635 nan 8.290 nan 0.000 0.507 11 K N 0.768 121.178 120.400 0.015 0.000 2.140 11 K HA 0.705 5.025 4.320 -0.000 0.000 0.237 11 K C 0.006 176.624 176.600 0.031 0.000 1.045 11 K CA 0.211 56.508 56.287 0.016 0.000 0.896 11 K CB 0.140 32.649 32.500 0.014 0.000 1.122 11 K HN 0.208 nan 8.250 nan 0.000 0.503 12 T N 0.694 115.264 114.554 0.028 0.000 2.916 12 T HA 0.522 4.872 4.350 -0.000 0.000 0.298 12 T C 0.126 174.868 174.700 0.070 0.000 1.031 12 T CA -0.789 61.341 62.100 0.050 0.000 0.993 12 T CB 0.969 69.848 68.868 0.018 0.000 1.045 12 T HN 0.545 nan 8.240 nan 0.000 0.454 13 I N -0.681 119.953 120.570 0.108 0.000 3.205 13 I HA 0.848 5.018 4.170 -0.000 0.000 0.310 13 I C -0.475 175.775 176.117 0.221 0.000 1.089 13 I CA -0.853 60.520 61.300 0.122 0.000 1.023 13 I CB 1.941 39.984 38.000 0.073 0.000 1.269 13 I HN 0.355 nan 8.210 nan 0.000 0.512 14 T N 3.255 117.909 114.554 0.165 0.000 2.841 14 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 14 T C -0.540 174.150 174.700 -0.017 0.000 1.000 14 T CA -0.479 61.688 62.100 0.111 0.000 0.977 14 T CB 1.520 70.480 68.868 0.152 0.000 0.979 14 T HN 0.371 nan 8.240 nan 0.000 0.446 15 L N 2.374 123.528 121.223 -0.116 0.000 2.410 15 L HA 0.550 4.890 4.340 -0.000 0.000 0.270 15 L C -0.307 176.485 176.870 -0.131 0.000 0.983 15 L CA -1.148 53.632 54.840 -0.099 0.000 0.822 15 L CB 2.158 44.165 42.059 -0.087 0.000 1.285 15 L HN 0.501 nan 8.230 nan 0.000 0.409 16 E N 3.094 123.241 120.200 -0.089 0.000 2.289 16 E HA 0.514 4.864 4.350 -0.000 0.000 0.278 16 E C -0.807 175.746 176.600 -0.078 0.000 1.032 16 E CA -0.326 56.023 56.400 -0.085 0.000 0.854 16 E CB 1.295 30.962 29.700 -0.056 0.000 1.046 16 E HN 0.388 nan 8.360 nan 0.000 0.409 17 V N 0.635 120.499 119.914 -0.084 0.000 3.080 17 V HA 0.728 4.848 4.120 -0.000 0.000 0.311 17 V C -1.016 175.043 176.094 -0.059 0.000 1.389 17 V CA -1.037 61.220 62.300 -0.071 0.000 1.049 17 V CB 1.752 33.523 31.823 -0.086 0.000 1.078 17 V HN 0.647 nan 8.190 nan 0.000 0.468 18 E N 1.194 121.364 120.200 -0.049 0.000 2.293 18 E HA 0.511 4.861 4.350 -0.000 0.000 0.270 18 E C -2.374 174.203 176.600 -0.038 0.000 0.879 18 E CA -1.682 54.694 56.400 -0.039 0.000 0.756 18 E CB 2.562 32.244 29.700 -0.030 0.000 1.208 18 E HN 0.600 nan 8.360 nan 0.000 0.428 19 P HA -0.136 nan 4.420 nan 0.000 0.226 19 P C 0.353 177.640 177.300 -0.022 0.000 1.146 19 P CA 1.071 64.154 63.100 -0.028 0.000 0.773 19 P CB 0.406 32.092 31.700 -0.023 0.000 0.772 20 S N -1.111 114.576 115.700 -0.021 0.000 2.540 20 S HA 0.073 4.542 4.470 -0.000 0.000 0.218 20 S C 0.479 175.070 174.600 -0.015 0.000 0.977 20 S CA -0.268 57.920 58.200 -0.019 0.000 0.918 20 S CB -0.398 62.791 63.200 -0.019 0.000 0.806 20 S HN 0.122 nan 8.310 nan 0.000 0.496 21 D N 4.196 124.586 120.400 -0.017 0.000 2.451 21 D HA 0.041 4.681 4.640 -0.000 0.000 0.254 21 D C 0.694 176.993 176.300 -0.001 0.000 1.204 21 D CA 0.529 54.521 54.000 -0.014 0.000 0.896 21 D CB 0.762 41.548 40.800 -0.024 0.000 1.136 21 D HN 0.339 nan 8.370 nan 0.000 0.499 22 T N 0.314 114.870 114.554 0.003 0.000 2.795 22 T HA 0.028 4.377 4.350 -0.000 0.000 0.314 22 T C 1.946 176.663 174.700 0.028 0.000 1.069 22 T CA -0.895 61.216 62.100 0.019 0.000 1.071 22 T CB 0.875 69.751 68.868 0.014 0.000 0.988 22 T HN 0.137 nan 8.240 nan 0.000 0.543 23 I N 0.722 121.326 120.570 0.057 0.000 2.286 23 I HA -0.104 4.065 4.170 -0.000 0.000 0.248 23 I C 2.619 178.750 176.117 0.024 0.000 1.115 23 I CA 1.210 62.540 61.300 0.049 0.000 1.392 23 I CB -1.432 36.618 38.000 0.083 0.000 1.065 23 I HN 0.741 nan 8.210 nan 0.000 0.418 24 E N 0.890 121.105 120.200 0.025 0.000 2.097 24 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 24 E C 1.911 178.515 176.600 0.006 0.000 1.000 24 E CA 1.313 57.722 56.400 0.015 0.000 0.804 24 E CB -0.417 29.291 29.700 0.014 0.000 0.740 24 E HN 0.655 nan 8.360 nan 0.000 0.454 25 N N 0.111 118.813 118.700 0.003 0.000 2.120 25 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 25 N C 2.054 177.558 175.510 -0.010 0.000 1.024 25 N CA 1.158 54.206 53.050 -0.004 0.000 0.852 25 N CB 0.032 38.514 38.487 -0.008 0.000 1.003 25 N HN -0.050 nan 8.380 nan 0.000 0.424 26 V N 1.819 121.726 119.914 -0.012 0.000 2.287 26 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 26 V C 2.129 178.214 176.094 -0.015 0.000 1.053 26 V CA 1.663 63.950 62.300 -0.022 0.000 1.027 26 V CB -0.493 31.312 31.823 -0.030 0.000 0.646 26 V HN 0.270 nan 8.190 nan 0.000 0.447 27 K N 0.324 120.720 120.400 -0.007 0.000 2.044 27 K HA -0.195 4.124 4.320 -0.000 0.000 0.210 27 K C 2.313 178.912 176.600 -0.001 0.000 1.049 27 K CA 1.651 57.937 56.287 -0.002 0.000 0.927 27 K CB -0.503 31.999 32.500 0.004 0.000 0.713 27 K HN 0.486 nan 8.250 nan 0.000 0.443 28 A N 1.758 124.577 122.820 -0.002 0.000 1.972 28 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 28 A C 1.822 179.404 177.584 -0.004 0.000 1.169 28 A CA 1.520 53.556 52.037 -0.002 0.000 0.635 28 A CB -0.276 18.723 19.000 -0.002 0.000 0.810 28 A HN 0.234 nan 8.150 nan 0.000 0.446 29 K N -0.418 119.977 120.400 -0.008 0.000 2.097 29 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 29 K C 1.610 178.206 176.600 -0.006 0.000 1.050 29 K CA 1.395 57.675 56.287 -0.011 0.000 0.938 29 K CB -0.295 32.193 32.500 -0.020 0.000 0.718 29 K HN 0.554 nan 8.250 nan 0.000 0.442 30 I N 1.017 121.584 120.570 -0.004 0.000 2.546 30 I HA -0.205 3.965 4.170 -0.000 0.000 0.255 30 I C 2.596 178.716 176.117 0.005 0.000 1.163 30 I CA 0.890 62.191 61.300 0.002 0.000 1.457 30 I CB -0.167 37.836 38.000 0.004 0.000 1.092 30 I HN 0.235 nan 8.210 nan 0.000 0.434 31 Q N 0.851 120.653 119.800 0.003 0.000 2.369 31 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 31 Q C 1.212 177.214 176.000 0.004 0.000 0.963 31 Q CA 1.132 56.938 55.803 0.004 0.000 0.894 31 Q CB 0.216 28.956 28.738 0.003 0.000 0.965 31 Q HN 0.465 nan 8.270 nan 0.000 0.475 32 D N 0.204 120.605 120.400 0.002 0.000 2.213 32 D HA -0.044 4.595 4.640 -0.000 0.000 0.205 32 D C 1.011 177.313 176.300 0.004 0.000 0.961 32 D CA 0.947 54.949 54.000 0.002 0.000 0.853 32 D CB 0.232 41.032 40.800 -0.000 0.000 0.967 32 D HN 0.237 nan 8.370 nan 0.000 0.496 33 K N 0.027 120.431 120.400 0.006 0.000 2.353 33 K HA 0.113 4.433 4.320 -0.000 0.000 0.195 33 K C 0.909 177.516 176.600 0.011 0.000 1.031 33 K CA 0.296 56.589 56.287 0.009 0.000 1.079 33 K CB 1.038 33.545 32.500 0.012 0.000 0.857 33 K HN -0.091 nan 8.250 nan 0.000 0.535 34 E N -0.739 119.467 120.200 0.010 0.000 2.536 34 E HA 0.094 4.444 4.350 -0.000 0.000 0.220 34 E C 1.091 177.696 176.600 0.009 0.000 0.876 34 E CA 0.578 56.985 56.400 0.012 0.000 1.190 34 E CB 1.253 30.962 29.700 0.014 0.000 1.191 34 E HN 0.306 nan 8.360 nan 0.000 0.557 35 G N 2.217 111.021 108.800 0.007 0.000 2.220 35 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.269 35 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.269 35 G C 0.530 175.434 174.900 0.007 0.000 0.977 35 G CA 0.617 45.721 45.100 0.006 0.000 0.634 35 G HN 0.299 nan 8.290 nan 0.000 0.539 36 I N 2.586 123.161 120.570 0.008 0.000 2.581 36 I HA 0.181 4.351 4.170 -0.000 0.000 0.285 36 I C -1.806 174.316 176.117 0.007 0.000 1.129 36 I CA -1.654 59.651 61.300 0.008 0.000 1.397 36 I CB 0.644 38.651 38.000 0.010 0.000 1.399 36 I HN -0.084 nan 8.210 nan 0.000 0.537 37 P HA 0.082 nan 4.420 nan 0.000 0.268 37 P C -1.993 175.311 177.300 0.007 0.000 1.204 37 P CA -0.958 62.146 63.100 0.006 0.000 0.768 37 P CB 0.333 32.036 31.700 0.006 0.000 0.842 38 P HA -0.240 nan 4.420 nan 0.000 0.215 38 P C 0.985 178.290 177.300 0.009 0.000 1.163 38 P CA 1.650 64.755 63.100 0.008 0.000 0.894 38 P CB -0.365 31.339 31.700 0.007 0.000 0.791 39 D N -0.904 119.501 120.400 0.009 0.000 2.411 39 D HA -0.204 4.436 4.640 -0.000 0.000 0.226 39 D C 1.302 177.607 176.300 0.009 0.000 0.988 39 D CA 0.944 54.949 54.000 0.009 0.000 0.938 39 D CB -0.468 40.337 40.800 0.008 0.000 0.883 39 D HN 0.364 nan 8.370 nan 0.000 0.525 40 Q N -0.517 119.288 119.800 0.009 0.000 2.214 40 Q HA 0.058 4.397 4.340 -0.000 0.000 0.229 40 Q C 0.198 176.204 176.000 0.011 0.000 0.835 40 Q CA -0.158 55.650 55.803 0.009 0.000 0.953 40 Q CB 0.825 29.568 28.738 0.008 0.000 1.131 40 Q HN 0.504 nan 8.270 nan 0.000 0.501 41 Q N 0.319 120.126 119.800 0.011 0.000 2.274 41 Q HA 0.545 4.885 4.340 -0.000 0.000 0.260 41 Q C -0.726 175.282 176.000 0.014 0.000 0.974 41 Q CA -0.726 55.086 55.803 0.014 0.000 0.876 41 Q CB 1.801 30.547 28.738 0.014 0.000 1.297 41 Q HN -0.127 nan 8.270 nan 0.000 0.446 42 R N 2.315 122.825 120.500 0.017 0.000 2.437 42 R HA 0.463 4.802 4.340 -0.000 0.000 0.310 42 R C -0.946 175.366 176.300 0.020 0.000 0.955 42 R CA -0.675 55.435 56.100 0.016 0.000 0.851 42 R CB 1.432 31.742 30.300 0.017 0.000 1.161 42 R HN 0.617 nan 8.270 nan 0.000 0.446 43 L N 4.953 126.181 121.223 0.009 0.000 2.264 43 L HA 0.452 4.791 4.340 -0.000 0.000 0.289 43 L C -0.331 176.543 176.870 0.006 0.000 1.044 43 L CA -0.660 54.184 54.840 0.007 0.000 0.807 43 L CB 1.084 43.131 42.059 -0.020 0.000 1.192 43 L HN 0.351 nan 8.230 nan 0.000 0.425 44 I N 3.971 124.573 120.570 0.054 0.000 2.474 44 I HA 0.451 4.621 4.170 -0.000 0.000 0.294 44 I C -0.705 175.504 176.117 0.154 0.000 1.005 44 I CA -0.478 60.870 61.300 0.079 0.000 1.113 44 I CB 1.666 39.728 38.000 0.103 0.000 1.289 44 I HN 0.353 nan 8.210 nan 0.000 0.436 45 F N 4.731 124.627 119.950 -0.090 0.000 2.588 45 F HA 0.631 5.158 4.527 -0.001 0.000 0.314 45 F C 0.368 176.126 175.800 -0.070 0.000 1.134 45 F CA -0.830 57.108 58.000 -0.102 0.000 0.961 45 F CB 1.739 40.657 39.000 -0.138 0.000 1.239 45 F HN 0.700 nan 8.300 nan 0.000 0.448 46 A N 3.873 126.317 122.820 -0.626 0.000 2.415 46 A HA 0.179 4.498 4.320 -0.000 0.000 0.292 46 A C 1.627 179.075 177.584 -0.228 0.000 1.452 46 A CA 1.637 53.360 52.037 -0.522 0.000 0.750 46 A CB -2.086 16.455 19.000 -0.765 0.000 1.099 46 A HN 2.742 nan 8.150 nan 0.000 0.391 47 G N -1.160 107.572 108.800 -0.113 0.000 2.244 47 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.274 47 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.274 47 G C 0.190 175.063 174.900 -0.044 0.000 1.002 47 G CA 1.312 46.381 45.100 -0.053 0.000 0.740 47 G HN 1.028 nan 8.290 nan 0.000 0.516 48 K N -0.193 120.171 120.400 -0.059 0.000 2.259 48 K HA 0.433 4.753 4.320 -0.000 0.000 0.252 48 K C -0.097 176.463 176.600 -0.068 0.000 0.936 48 K CA -0.737 55.516 56.287 -0.055 0.000 0.810 48 K CB 1.863 34.321 32.500 -0.071 0.000 1.143 48 K HN 0.362 nan 8.250 nan 0.000 0.427 49 Q N 3.477 123.239 119.800 -0.063 0.000 2.331 49 Q HA 0.293 4.633 4.340 -0.000 0.000 0.257 49 Q C -0.715 175.202 176.000 -0.139 0.000 0.957 49 Q CA -0.499 55.266 55.803 -0.064 0.000 0.923 49 Q CB 0.564 29.294 28.738 -0.014 0.000 1.212 49 Q HN 0.460 nan 8.270 nan 0.000 0.443 50 L N 3.610 124.709 121.223 -0.207 0.000 2.367 50 L HA 0.266 4.605 4.340 -0.000 0.000 0.275 50 L C 0.248 177.114 176.870 -0.007 0.000 1.129 50 L CA -0.268 54.396 54.840 -0.294 0.000 0.839 50 L CB 0.451 42.351 42.059 -0.264 0.000 1.133 50 L HN 0.524 nan 8.230 nan 0.000 0.453 51 E N 2.243 122.542 120.200 0.165 0.000 2.175 51 E HA 0.088 4.438 4.350 -0.000 0.000 0.278 51 E C 0.200 176.881 176.600 0.135 0.000 0.969 51 E CA -0.470 56.014 56.400 0.141 0.000 0.796 51 E CB 1.617 31.405 29.700 0.147 0.000 1.104 51 E HN 0.493 nan 8.360 nan 0.000 0.395 52 D N 3.058 123.505 120.400 0.078 0.000 2.973 52 D HA -0.274 4.366 4.640 -0.000 0.000 0.203 52 D C 1.622 177.957 176.300 0.057 0.000 1.096 52 D CA 2.388 56.422 54.000 0.057 0.000 0.876 52 D CB -0.408 40.415 40.800 0.038 0.000 0.979 52 D HN 0.740 nan 8.370 nan 0.000 0.495 53 G N 1.013 109.843 108.800 0.049 0.000 2.440 53 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 53 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 53 G C 0.938 175.853 174.900 0.024 0.000 1.154 53 G CA 0.532 45.650 45.100 0.030 0.000 0.767 53 G HN 0.244 nan 8.290 nan 0.000 0.552 54 R N -0.012 120.512 120.500 0.039 0.000 2.863 54 R HA 0.401 4.740 4.340 -0.000 0.000 0.273 54 R C 0.595 176.910 176.300 0.025 0.000 1.057 54 R CA 0.754 56.844 56.100 -0.017 0.000 1.191 54 R CB 0.138 30.365 30.300 -0.121 0.000 1.104 54 R HN 0.349 nan 8.270 nan 0.000 0.519 55 T N -2.727 111.807 114.554 -0.033 0.000 2.926 55 T HA 0.299 4.649 4.350 -0.000 0.000 0.289 55 T C 1.433 176.169 174.700 0.058 0.000 1.054 55 T CA -1.000 61.109 62.100 0.014 0.000 1.015 55 T CB 0.914 69.771 68.868 -0.018 0.000 1.167 55 T HN 0.429 nan 8.240 nan 0.000 0.526 56 L N 1.151 122.407 121.223 0.055 0.000 2.081 56 L HA -0.120 4.219 4.340 -0.000 0.000 0.212 56 L C 3.187 180.090 176.870 0.055 0.000 1.080 56 L CA 1.945 56.820 54.840 0.058 0.000 0.754 56 L CB -0.963 41.088 42.059 -0.014 0.000 0.893 56 L HN 0.954 nan 8.230 nan 0.000 0.433 57 S N -0.333 115.373 115.700 0.010 0.000 2.345 57 S HA -0.223 4.246 4.470 -0.000 0.000 0.220 57 S C 1.522 176.113 174.600 -0.016 0.000 1.031 57 S CA 1.455 59.655 58.200 0.001 0.000 0.996 57 S CB -0.632 62.557 63.200 -0.017 0.000 0.882 57 S HN 0.346 nan 8.310 nan 0.000 0.445 58 D N 0.689 121.034 120.400 -0.091 0.000 2.220 58 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 58 D C 0.474 176.628 176.300 -0.242 0.000 1.001 58 D CA 1.376 55.245 54.000 -0.219 0.000 0.875 58 D CB -0.349 40.219 40.800 -0.387 0.000 0.921 58 D HN 0.604 nan 8.370 nan 0.000 0.454 59 Y N 0.106 120.430 120.300 0.040 0.000 2.708 59 Y HA 0.218 4.768 4.550 0.000 0.000 0.287 59 Y C 0.567 176.534 175.900 0.111 0.000 1.145 59 Y CA -0.851 57.297 58.100 0.081 0.000 1.249 59 Y CB -0.700 37.819 38.460 0.100 0.000 1.152 59 Y HN -0.119 nan 8.280 nan 0.000 0.532 60 N N 1.730 120.536 118.700 0.176 0.000 2.700 60 N HA -0.238 4.502 4.740 -0.000 0.000 0.265 60 N C -0.578 175.040 175.510 0.180 0.000 0.975 60 N CA 0.565 53.700 53.050 0.141 0.000 0.800 60 N CB -0.761 37.803 38.487 0.127 0.000 0.908 60 N HN 0.456 nan 8.380 nan 0.000 0.551 61 I N 2.197 122.839 120.570 0.120 0.000 2.243 61 I HA 0.052 4.222 4.170 -0.000 0.000 0.289 61 I C 0.729 176.830 176.117 -0.027 0.000 1.140 61 I CA -0.515 60.794 61.300 0.015 0.000 1.289 61 I CB 0.393 38.298 38.000 -0.158 0.000 1.498 61 I HN 0.067 nan 8.210 nan 0.000 0.561 62 Q N 3.795 123.610 119.800 0.025 0.000 2.540 62 Q HA 0.021 4.361 4.340 -0.000 0.000 0.256 62 Q C 0.445 176.423 176.000 -0.036 0.000 1.084 62 Q CA 0.234 56.039 55.803 0.004 0.000 0.956 62 Q CB 0.461 29.220 28.738 0.034 0.000 1.303 62 Q HN 0.488 nan 8.270 nan 0.000 0.509 63 K N 0.272 120.646 120.400 -0.043 0.000 2.285 63 K HA -0.051 4.268 4.320 -0.000 0.000 0.255 63 K C 0.126 176.685 176.600 -0.068 0.000 1.000 63 K CA 0.178 56.417 56.287 -0.079 0.000 0.887 63 K CB 0.277 32.738 32.500 -0.065 0.000 0.997 63 K HN 0.551 nan 8.250 nan 0.000 0.510 64 E N -0.923 119.194 120.200 -0.139 0.000 3.870 64 E HA -0.229 4.121 4.350 -0.000 0.000 0.329 64 E C -0.649 175.984 176.600 0.054 0.000 0.702 64 E CA 1.528 57.888 56.400 -0.067 0.000 1.174 64 E CB -1.296 28.460 29.700 0.093 0.000 1.619 64 E HN 0.646 nan 8.360 nan 0.000 0.441 65 S N -0.429 115.253 115.700 -0.029 0.000 2.589 65 S HA 0.237 4.707 4.470 -0.000 0.000 0.256 65 S C 0.240 174.889 174.600 0.080 0.000 1.383 65 S CA 0.826 59.032 58.200 0.011 0.000 0.983 65 S CB 0.713 63.792 63.200 -0.201 0.000 0.908 65 S HN 0.301 nan 8.310 nan 0.000 0.572 66 T N 1.586 116.178 114.554 0.063 0.000 2.886 66 T HA 0.585 4.935 4.350 -0.000 0.000 0.292 66 T C -0.846 173.790 174.700 -0.106 0.000 1.012 66 T CA -0.523 61.618 62.100 0.068 0.000 0.982 66 T CB 0.757 69.684 68.868 0.098 0.000 1.018 66 T HN 0.347 nan 8.240 nan 0.000 0.451 67 L N 2.561 123.701 121.223 -0.138 0.000 2.341 67 L HA 0.582 4.922 4.340 -0.000 0.000 0.267 67 L C -0.612 176.178 176.870 -0.134 0.000 1.009 67 L CA -1.189 53.552 54.840 -0.165 0.000 0.819 67 L CB 1.781 43.757 42.059 -0.139 0.000 1.323 67 L HN 0.574 nan 8.230 nan 0.000 0.425 68 H N 2.936 122.052 119.070 0.077 0.000 2.511 68 H HA 0.384 4.940 4.556 -0.000 0.000 0.328 68 H C -0.648 174.699 175.328 0.032 0.000 1.044 68 H CA -0.484 55.596 56.048 0.053 0.000 1.212 68 H CB 2.290 32.084 29.762 0.054 0.000 1.428 68 H HN 0.360 nan 8.280 nan 0.000 0.483 69 L N 3.868 125.180 121.223 0.150 0.000 2.350 69 L HA 0.364 4.704 4.340 -0.000 0.000 0.275 69 L C -0.685 176.224 176.870 0.065 0.000 1.099 69 L CA -0.668 54.220 54.840 0.080 0.000 0.808 69 L CB 0.688 42.781 42.059 0.057 0.000 1.149 69 L HN 0.275 nan 8.230 nan 0.000 0.442 70 V N 5.280 125.220 119.914 0.045 0.000 2.577 70 V HA 0.245 4.365 4.120 -0.000 0.000 0.303 70 V C -0.139 175.967 176.094 0.020 0.000 1.042 70 V CA -0.776 61.541 62.300 0.029 0.000 0.872 70 V CB 1.838 33.677 31.823 0.028 0.000 0.998 70 V HN 0.592 nan 8.190 nan 0.000 0.423 71 L N 4.799 126.030 121.223 0.014 0.000 2.483 71 L HA 0.413 4.753 4.340 -0.000 0.000 0.276 71 L C 0.273 177.149 176.870 0.010 0.000 1.213 71 L CA 0.750 55.596 54.840 0.011 0.000 0.843 71 L CB 0.259 42.322 42.059 0.008 0.000 1.107 71 L HN 0.774 nan 8.230 nan 0.000 0.487 72 R N 5.723 126.228 120.500 0.009 0.000 2.502 72 R HA 0.490 4.830 4.340 -0.000 0.000 0.300 72 R C -2.127 174.177 176.300 0.007 0.000 0.984 72 R CA -0.670 55.435 56.100 0.009 0.000 0.882 72 R CB 0.989 31.295 30.300 0.010 0.000 1.180 72 R HN 0.577 nan 8.270 nan 0.000 0.444 73 L N 4.821 126.047 121.223 0.006 0.000 2.323 73 L HA 0.615 4.954 4.340 -0.000 0.000 0.265 73 L C 0.675 177.548 176.870 0.005 0.000 1.012 73 L CA -0.689 54.154 54.840 0.005 0.000 0.820 73 L CB 1.818 43.880 42.059 0.004 0.000 1.334 73 L HN 0.723 nan 8.230 nan 0.000 0.427 74 R N -0.101 120.402 120.500 0.005 0.000 2.569 74 R HA 0.353 4.693 4.340 -0.000 0.000 0.429 74 R C -0.023 176.280 176.300 0.004 0.000 0.994 74 R CA -0.271 55.833 56.100 0.005 0.000 1.089 74 R CB 0.085 30.389 30.300 0.006 0.000 1.420 74 R HN 0.621 nan 8.270 nan 0.000 0.615 75 G N 0.000 108.802 108.800 0.004 0.000 5.446 75 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925