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 1tii_1_D DATA FIRST_RESID 1 DATA SEQUENCE GASQFFKDNc NRTTASLVEG VELTKYISDI NNNTDGMYVV SSTGGVWRIS DATA SEQUENCE RAKDYPDNVM TAEMRKIAMA AVLSGMRVNM cASPASSPNV IWAIELEA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 2 A N 0.419 123.240 122.820 0.001 0.000 2.462 2 A HA 0.613 4.933 4.320 0.000 0.000 0.243 2 A C 1.234 178.860 177.584 0.070 0.000 1.076 2 A CA 0.655 52.695 52.037 0.004 0.000 0.773 2 A CB -0.116 18.968 19.000 0.141 0.000 1.010 2 A HN 2.259 nan 8.150 nan 0.000 0.493 3 S N 1.626 117.374 115.700 0.079 0.000 2.566 3 S HA 0.027 4.497 4.470 0.000 0.000 0.280 3 S C 0.930 175.645 174.600 0.191 0.000 1.343 3 S CA 0.380 58.661 58.200 0.134 0.000 1.036 3 S CB 0.672 63.976 63.200 0.174 0.000 0.866 3 S HN 0.780 nan 8.310 nan 0.000 0.526 4 Q N 0.840 120.737 119.800 0.161 0.000 2.135 4 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 4 Q C 1.498 177.620 176.000 0.204 0.000 0.981 4 Q CA 1.899 57.792 55.803 0.149 0.000 0.856 4 Q CB -0.659 28.150 28.738 0.119 0.000 0.902 4 Q HN 0.854 nan 8.270 nan 0.000 0.425 5 F N -0.381 119.619 119.950 0.083 0.000 2.065 5 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 5 F C 1.862 177.733 175.800 0.119 0.000 1.112 5 F CA 1.656 59.706 58.000 0.084 0.000 1.212 5 F CB -0.868 38.183 39.000 0.086 0.000 0.975 5 F HN 0.233 nan 8.300 nan 0.000 0.476 6 F N 1.148 121.088 119.950 -0.017 0.000 2.102 6 F HA -0.180 4.347 4.527 0.000 0.000 0.298 6 F C 2.431 178.164 175.800 -0.112 0.000 1.105 6 F CA 2.050 59.975 58.000 -0.125 0.000 1.239 6 F CB -0.583 38.408 39.000 -0.014 0.000 0.991 6 F HN -0.132 nan 8.300 nan 0.000 0.474 7 K N -0.086 120.391 120.400 0.127 0.000 2.074 7 K HA -0.220 4.100 4.320 0.000 0.000 0.209 7 K C 1.700 178.252 176.600 -0.081 0.000 1.048 7 K CA 1.819 58.124 56.287 0.029 0.000 0.926 7 K CB -0.345 32.197 32.500 0.070 0.000 0.713 7 K HN 0.305 nan 8.250 nan 0.000 0.444 8 D N 0.313 120.659 120.400 -0.091 0.000 2.103 8 D HA -0.102 4.539 4.640 0.000 0.000 0.199 8 D C 1.605 177.788 176.300 -0.195 0.000 0.978 8 D CA 0.905 54.838 54.000 -0.112 0.000 0.829 8 D CB -0.371 40.394 40.800 -0.058 0.000 0.981 8 D HN 0.157 nan 8.370 nan 0.000 0.464 9 N N 0.356 118.851 118.700 -0.342 0.000 2.166 9 N HA -0.124 4.616 4.740 0.000 0.000 0.186 9 N C 1.961 177.296 175.510 -0.292 0.000 1.019 9 N CA 0.455 53.289 53.050 -0.359 0.000 0.856 9 N CB -0.745 37.423 38.487 -0.531 0.000 0.993 9 N HN 0.229 nan 8.380 nan 0.000 0.426 10 c N 1.480 119.864 118.600 -0.361 0.000 2.466 10 c HA 0.072 4.642 4.570 0.000 0.000 0.278 10 c C 1.986 175.998 174.090 -0.130 0.000 1.288 10 c CA 0.399 56.565 56.329 -0.272 0.000 1.722 10 c CB -1.378 40.905 42.510 -0.378 0.000 2.017 10 c HN 0.462 nan 8.230 nan 0.000 0.488 11 N N -0.317 118.312 118.700 -0.118 0.000 2.571 11 N HA -0.043 4.697 4.740 0.000 0.000 0.189 11 N C 1.833 177.315 175.510 -0.046 0.000 1.154 11 N CA 0.073 53.086 53.050 -0.061 0.000 0.907 11 N CB -0.146 38.312 38.487 -0.047 0.000 0.977 11 N HN 0.539 nan 8.380 nan 0.000 0.449 12 R N 1.107 121.568 120.500 -0.064 0.000 2.280 12 R HA 0.012 4.352 4.340 0.000 0.000 0.195 12 R C 0.546 176.830 176.300 -0.025 0.000 0.935 12 R CA 0.587 56.657 56.100 -0.049 0.000 1.033 12 R CB 0.288 30.543 30.300 -0.075 0.000 0.964 12 R HN 0.192 nan 8.270 nan 0.000 0.489 13 T N -3.836 110.716 114.554 -0.004 0.000 2.870 13 T HA 0.164 4.514 4.350 0.000 0.000 0.277 13 T C 1.096 175.852 174.700 0.093 0.000 1.000 13 T CA -0.254 61.882 62.100 0.060 0.000 0.982 13 T CB 1.576 70.524 68.868 0.133 0.000 1.249 13 T HN 0.044 nan 8.240 nan 0.000 0.589 14 T N -1.339 113.323 114.554 0.181 0.000 3.088 14 T HA 0.420 4.770 4.350 0.000 0.000 0.259 14 T C 1.068 175.814 174.700 0.076 0.000 1.122 14 T CA 0.096 62.280 62.100 0.141 0.000 1.095 14 T CB -0.499 68.482 68.868 0.188 0.000 0.930 14 T HN 0.952 nan 8.240 nan 0.000 0.508 15 A N 1.429 124.305 122.820 0.093 0.000 2.313 15 A HA 0.629 4.950 4.320 0.000 0.000 0.261 15 A C 0.436 177.988 177.584 -0.053 0.000 1.090 15 A CA -0.566 51.408 52.037 -0.105 0.000 0.807 15 A CB 0.381 19.294 19.000 -0.146 0.000 1.055 15 A HN 0.332 nan 8.150 nan 0.000 0.492 16 S N -0.505 115.153 115.700 -0.070 0.000 2.617 16 S HA 0.478 4.948 4.470 0.000 0.000 0.283 16 S C -0.465 174.130 174.600 -0.009 0.000 1.189 16 S CA -0.429 57.758 58.200 -0.022 0.000 1.036 16 S CB 1.134 64.334 63.200 -0.001 0.000 1.014 16 S HN 0.691 nan 8.310 nan 0.000 0.522 17 L N 4.020 125.248 121.223 0.008 0.000 2.260 17 L HA 0.539 4.879 4.340 0.000 0.000 0.289 17 L C -1.127 175.781 176.870 0.063 0.000 1.057 17 L CA -0.122 54.741 54.840 0.037 0.000 0.811 17 L CB 0.550 42.632 42.059 0.039 0.000 1.184 17 L HN 0.384 nan 8.230 nan 0.000 0.429 18 V N 5.734 125.688 119.914 0.067 0.000 2.384 18 V HA 0.505 4.625 4.120 0.000 0.000 0.287 18 V C -0.119 175.990 176.094 0.025 0.000 1.020 18 V CA -0.629 61.703 62.300 0.052 0.000 0.850 18 V CB 1.045 32.889 31.823 0.035 0.000 0.987 18 V HN 0.853 nan 8.190 nan 0.000 0.436 19 E N 2.893 123.110 120.200 0.029 0.000 2.244 19 E HA 0.674 5.024 4.350 0.000 0.000 0.266 19 E C 0.536 177.127 176.600 -0.015 0.000 0.914 19 E CA -0.587 55.814 56.400 0.002 0.000 0.794 19 E CB 2.010 31.725 29.700 0.025 0.000 1.210 19 E HN 0.950 nan 8.360 nan 0.000 0.414 20 G N 0.915 109.689 108.800 -0.043 0.000 2.273 20 G HA2 -0.239 3.721 3.960 0.000 0.000 0.280 20 G HA3 -0.239 3.721 3.960 0.000 0.000 0.280 20 G C 0.020 174.902 174.900 -0.029 0.000 1.047 20 G CA 0.275 45.353 45.100 -0.037 0.000 0.869 20 G HN 0.371 nan 8.290 nan 0.000 0.502 21 V N -0.253 119.627 119.914 -0.056 0.000 2.732 21 V HA 0.460 4.580 4.120 0.000 0.000 0.297 21 V C 0.715 176.789 176.094 -0.034 0.000 1.060 21 V CA -0.065 62.210 62.300 -0.041 0.000 1.038 21 V CB 1.882 33.629 31.823 -0.128 0.000 1.003 21 V HN 0.485 nan 8.190 nan 0.000 0.481 22 E N 4.112 124.318 120.200 0.009 0.000 2.102 22 E HA 0.406 4.756 4.350 0.000 0.000 0.263 22 E C -1.016 175.609 176.600 0.042 0.000 0.894 22 E CA -0.540 55.868 56.400 0.014 0.000 0.746 22 E CB 0.799 30.511 29.700 0.021 0.000 1.129 22 E HN 0.605 nan 8.360 nan 0.000 0.416 23 L N 3.961 125.202 121.223 0.029 0.000 2.380 23 L HA 0.200 4.540 4.340 0.000 0.000 0.273 23 L C 0.752 177.664 176.870 0.070 0.000 1.138 23 L CA 0.055 54.936 54.840 0.069 0.000 0.832 23 L CB 1.126 43.217 42.059 0.053 0.000 1.124 23 L HN 0.682 nan 8.230 nan 0.000 0.454 24 T N 0.410 115.023 114.554 0.097 0.000 2.958 24 T HA 0.164 4.514 4.350 0.000 0.000 0.256 24 T C 0.189 174.947 174.700 0.096 0.000 0.983 24 T CA 0.047 62.195 62.100 0.080 0.000 0.924 24 T CB 0.469 69.379 68.868 0.069 0.000 1.136 24 T HN 0.370 nan 8.240 nan 0.000 0.506 25 K N 1.090 121.570 120.400 0.133 0.000 2.469 25 K HA 0.517 4.837 4.320 0.000 0.000 0.254 25 K C -1.921 174.821 176.600 0.237 0.000 0.939 25 K CA -0.769 55.610 56.287 0.152 0.000 0.812 25 K CB 2.646 35.215 32.500 0.114 0.000 1.301 25 K HN 0.090 nan 8.250 nan 0.000 0.433 26 Y N 1.736 122.081 120.300 0.074 0.000 2.373 26 Y HA 0.512 5.062 4.550 0.000 0.000 0.336 26 Y C -1.198 174.755 175.900 0.089 0.000 0.979 26 Y CA -0.959 57.190 58.100 0.082 0.000 1.080 26 Y CB 1.065 39.558 38.460 0.055 0.000 1.190 26 Y HN 0.546 nan 8.280 nan 0.000 0.446 27 I N 4.543 124.980 120.570 -0.221 0.000 2.509 27 I HA 0.428 4.598 4.170 0.000 0.000 0.293 27 I C -0.617 175.372 176.117 -0.213 0.000 1.020 27 I CA -0.797 60.435 61.300 -0.115 0.000 1.088 27 I CB 2.135 40.185 38.000 0.083 0.000 1.267 27 I HN 0.540 nan 8.210 nan 0.000 0.430 28 S N 4.273 119.902 115.700 -0.117 0.000 2.552 28 S HA 0.460 4.930 4.470 0.000 0.000 0.314 28 S C -1.395 173.208 174.600 0.004 0.000 1.099 28 S CA -0.492 57.653 58.200 -0.091 0.000 1.070 28 S CB 0.915 64.073 63.200 -0.070 0.000 0.998 28 S HN 0.614 nan 8.310 nan 0.000 0.474 29 D N 3.715 124.139 120.400 0.040 0.000 2.788 29 D HA 0.324 4.964 4.640 0.000 0.000 0.247 29 D C 0.617 176.948 176.300 0.051 0.000 1.236 29 D CA -0.585 53.458 54.000 0.071 0.000 0.898 29 D CB 1.260 42.153 40.800 0.155 0.000 1.401 29 D HN 0.606 nan 8.370 nan 0.000 0.549 30 I N -0.029 120.561 120.570 0.034 0.000 4.018 30 I HA 0.341 4.511 4.170 0.000 0.000 0.337 30 I C -0.063 176.071 176.117 0.027 0.000 1.327 30 I CA -0.590 60.725 61.300 0.026 0.000 1.100 30 I CB -0.020 37.990 38.000 0.017 0.000 1.025 30 I HN -0.029 nan 8.210 nan 0.000 0.396 31 N N 3.866 122.584 118.700 0.031 0.000 2.411 31 N HA -0.107 4.633 4.740 0.000 0.000 0.261 31 N C 0.987 176.514 175.510 0.028 0.000 1.248 31 N CA 0.386 53.450 53.050 0.024 0.000 0.885 31 N CB 0.370 38.869 38.487 0.019 0.000 1.062 31 N HN 0.451 nan 8.380 nan 0.000 0.471 32 N N 3.498 122.210 118.700 0.021 0.000 2.132 32 N HA -0.218 4.522 4.740 0.000 0.000 0.191 32 N C 0.700 176.226 175.510 0.026 0.000 1.015 32 N CA 1.296 54.359 53.050 0.022 0.000 0.864 32 N CB 0.097 38.593 38.487 0.016 0.000 1.006 32 N HN 0.529 nan 8.380 nan 0.000 0.430 33 N N -1.176 117.537 118.700 0.022 0.000 2.270 33 N HA -0.067 4.673 4.740 0.000 0.000 0.181 33 N C 0.676 176.207 175.510 0.035 0.000 1.016 33 N CA 1.556 54.619 53.050 0.021 0.000 0.870 33 N CB 0.136 38.628 38.487 0.008 0.000 0.979 33 N HN 0.376 nan 8.380 nan 0.000 0.431 34 T N -2.534 112.048 114.554 0.047 0.000 3.132 34 T HA 0.089 4.439 4.350 0.000 0.000 0.274 34 T C -0.107 174.702 174.700 0.182 0.000 1.011 34 T CA -0.477 61.675 62.100 0.087 0.000 0.899 34 T CB -0.083 68.796 68.868 0.019 0.000 1.089 34 T HN -0.014 nan 8.240 nan 0.000 0.543 35 D N 1.322 121.790 120.400 0.112 0.000 2.793 35 D HA 0.378 5.018 4.640 0.000 0.000 0.230 35 D C 0.719 177.063 176.300 0.073 0.000 1.139 35 D CA 1.891 55.941 54.000 0.083 0.000 0.838 35 D CB -0.466 40.361 40.800 0.044 0.000 1.149 35 D HN 0.646 nan 8.370 nan 0.000 0.526 36 G N 2.452 111.254 108.800 0.004 0.000 2.327 36 G HA2 0.349 4.309 3.960 0.000 0.000 0.291 36 G HA3 0.349 4.309 3.960 0.000 0.000 0.291 36 G C -1.651 172.989 174.900 -0.433 0.000 1.290 36 G CA -0.897 44.047 45.100 -0.259 0.000 0.857 36 G HN 0.324 nan 8.290 nan 0.000 0.520 37 M N 0.297 119.479 119.600 -0.697 0.000 2.321 37 M HA 0.649 5.129 4.480 0.000 0.000 0.315 37 M C -1.506 174.357 176.300 -0.729 0.000 1.052 37 M CA -0.756 54.223 55.300 -0.535 0.000 0.936 37 M CB 1.215 33.634 32.600 -0.302 0.000 1.639 37 M HN 0.599 nan 8.290 nan 0.000 0.433 38 Y N 0.925 121.149 120.300 -0.126 0.000 2.609 38 Y HA 0.794 5.344 4.550 -0.000 0.000 0.342 38 Y C -0.013 175.892 175.900 0.008 0.000 1.058 38 Y CA -1.237 56.853 58.100 -0.017 0.000 1.055 38 Y CB 1.727 40.182 38.460 -0.008 0.000 1.292 38 Y HN 0.489 nan 8.280 nan 0.000 0.476 39 V N -1.042 119.065 119.914 0.321 0.000 2.876 39 V HA 0.928 5.048 4.120 0.000 0.000 0.312 39 V C -1.421 174.883 176.094 0.351 0.000 1.085 39 V CA -1.000 61.488 62.300 0.313 0.000 0.945 39 V CB 1.521 33.529 31.823 0.308 0.000 1.017 39 V HN 0.521 nan 8.190 nan 0.000 0.428 40 V N 2.907 122.986 119.914 0.275 0.000 2.540 40 V HA 0.698 4.818 4.120 0.000 0.000 0.302 40 V C 0.568 176.817 176.094 0.257 0.000 1.035 40 V CA 0.147 62.587 62.300 0.232 0.000 0.873 40 V CB 1.729 33.622 31.823 0.116 0.000 0.992 40 V HN 1.305 nan 8.190 nan 0.000 0.428 41 S N 2.554 118.452 115.700 0.331 0.000 2.655 41 S HA 0.211 4.681 4.470 0.000 0.000 0.265 41 S C 1.436 176.126 174.600 0.150 0.000 1.240 41 S CA 0.162 58.526 58.200 0.273 0.000 0.986 41 S CB 1.260 64.696 63.200 0.393 0.000 0.985 41 S HN 1.101 nan 8.310 nan 0.000 0.562 42 S N -0.361 115.406 115.700 0.112 0.000 2.447 42 S HA -0.095 4.375 4.470 0.000 0.000 0.233 42 S C 1.487 176.123 174.600 0.060 0.000 1.006 42 S CA 1.044 59.287 58.200 0.072 0.000 0.957 42 S CB -1.392 61.841 63.200 0.054 0.000 0.773 42 S HN 1.049 nan 8.310 nan 0.000 0.507 43 T N -3.054 111.544 114.554 0.074 0.000 3.163 43 T HA 0.552 4.902 4.350 0.000 0.000 0.252 43 T C 1.449 176.163 174.700 0.024 0.000 1.056 43 T CA 0.394 62.523 62.100 0.049 0.000 0.947 43 T CB -0.086 68.817 68.868 0.058 0.000 1.016 43 T HN 1.070 nan 8.240 nan 0.000 0.554 44 G N 0.546 109.363 108.800 0.027 0.000 2.176 44 G HA2 -0.104 3.856 3.960 0.000 0.000 0.253 44 G HA3 -0.104 3.856 3.960 0.000 0.000 0.253 44 G C 0.468 175.318 174.900 -0.083 0.000 0.979 44 G CA -0.284 44.806 45.100 -0.017 0.000 0.641 44 G HN 1.049 nan 8.290 nan 0.000 0.530 45 G N -0.777 107.964 108.800 -0.099 0.000 2.491 45 G HA2 0.578 4.538 3.960 0.000 0.000 0.242 45 G HA3 0.578 4.538 3.960 0.000 0.000 0.242 45 G C -0.180 174.420 174.900 -0.500 0.000 1.266 45 G CA 0.435 45.289 45.100 -0.410 0.000 0.844 45 G HN 1.026 nan 8.290 nan 0.000 0.571 46 V N 2.640 122.130 119.914 -0.705 0.000 2.604 46 V HA 0.611 4.732 4.120 0.000 0.000 0.305 46 V C -0.671 175.116 176.094 -0.510 0.000 1.043 46 V CA -0.788 61.290 62.300 -0.371 0.000 0.888 46 V CB 1.899 33.584 31.823 -0.230 0.000 0.995 46 V HN 0.780 nan 8.190 nan 0.000 0.429 47 W N 2.667 124.024 121.300 0.094 0.000 3.033 47 W HA 0.592 5.252 4.660 -0.000 0.000 0.336 47 W C -0.264 176.367 176.519 0.187 0.000 1.173 47 W CA -0.874 56.531 57.345 0.100 0.000 1.185 47 W CB 2.463 31.957 29.460 0.057 0.000 1.425 47 W HN 0.425 nan 8.180 nan 0.000 0.536 48 R N 1.875 122.592 120.500 0.362 0.000 2.474 48 R HA 0.599 4.939 4.340 0.000 0.000 0.295 48 R C -0.679 175.677 176.300 0.094 0.000 0.980 48 R CA -0.455 55.744 56.100 0.166 0.000 0.934 48 R CB 1.012 31.386 30.300 0.124 0.000 1.101 48 R HN 0.511 nan 8.270 nan 0.000 0.469 49 I N 2.880 123.434 120.570 -0.027 0.000 2.331 49 I HA 0.134 4.304 4.170 0.000 0.000 0.292 49 I C 0.395 176.523 176.117 0.019 0.000 0.998 49 I CA -0.389 60.926 61.300 0.024 0.000 1.267 49 I CB 1.877 39.886 38.000 0.016 0.000 1.386 49 I HN 0.658 nan 8.210 nan 0.000 0.476 50 S N 6.292 122.043 115.700 0.086 0.000 2.572 50 S HA 0.272 4.742 4.470 0.000 0.000 0.267 50 S C 0.014 174.640 174.600 0.044 0.000 1.361 50 S CA -0.310 57.947 58.200 0.095 0.000 1.009 50 S CB 0.500 63.792 63.200 0.153 0.000 0.888 50 S HN 0.692 nan 8.310 nan 0.000 0.553 51 R N -0.675 119.845 120.500 0.032 0.000 2.739 51 R HA 0.843 5.183 4.340 0.000 0.000 0.271 51 R C -1.674 174.634 176.300 0.013 0.000 1.010 51 R CA -1.205 54.904 56.100 0.015 0.000 0.897 51 R CB 1.634 31.934 30.300 -0.000 0.000 1.236 51 R HN 0.630 nan 8.270 nan 0.000 0.466 52 A N 1.131 123.956 122.820 0.009 0.000 2.566 52 A HA 0.361 4.681 4.320 0.000 0.000 0.297 52 A C -0.602 176.989 177.584 0.012 0.000 1.059 52 A CA -0.872 51.167 52.037 0.004 0.000 0.691 52 A CB 2.187 21.181 19.000 -0.010 0.000 1.282 52 A HN 0.909 nan 8.150 nan 0.000 0.401 53 K N 0.220 120.629 120.400 0.015 0.000 2.242 53 K HA 0.033 4.353 4.320 0.000 0.000 0.200 53 K C -0.282 176.340 176.600 0.037 0.000 1.050 53 K CA 1.272 57.573 56.287 0.024 0.000 0.981 53 K CB 0.077 32.589 32.500 0.020 0.000 0.795 53 K HN 0.884 nan 8.250 nan 0.000 0.477 54 D N -0.989 119.433 120.400 0.036 0.000 2.229 54 D HA 0.013 4.653 4.640 0.000 0.000 0.249 54 D C -0.612 175.742 176.300 0.090 0.000 1.027 54 D CA -0.630 53.409 54.000 0.065 0.000 0.923 54 D CB 0.413 41.246 40.800 0.055 0.000 1.174 54 D HN -0.013 nan 8.370 nan 0.000 0.443 55 Y N 1.714 122.012 120.300 -0.003 0.000 2.497 55 Y HA 0.169 4.719 4.550 0.000 0.000 0.334 55 Y C -1.068 174.828 175.900 -0.006 0.000 1.199 55 Y CA -1.018 57.080 58.100 -0.003 0.000 1.425 55 Y CB 0.891 39.350 38.460 -0.001 0.000 1.291 55 Y HN 0.358 nan 8.280 nan 0.000 0.562 56 P HA 0.010 nan 4.420 nan 0.000 0.239 56 P C 0.420 177.514 177.300 -0.345 0.000 1.188 56 P CA 0.633 63.200 63.100 -0.889 0.000 0.794 56 P CB 0.507 31.662 31.700 -0.909 0.000 0.937 57 D N 1.322 121.611 120.400 -0.185 0.000 2.265 57 D HA -0.144 4.496 4.640 0.000 0.000 0.208 57 D C 1.672 177.941 176.300 -0.051 0.000 0.977 57 D CA 0.949 54.888 54.000 -0.102 0.000 0.871 57 D CB -0.449 40.303 40.800 -0.080 0.000 0.925 57 D HN 0.342 nan 8.370 nan 0.000 0.485 58 N N 0.406 119.091 118.700 -0.025 0.000 2.289 58 N HA -0.123 4.617 4.740 0.000 0.000 0.184 58 N C 1.685 177.204 175.510 0.016 0.000 1.016 58 N CA 0.658 53.717 53.050 0.014 0.000 0.872 58 N CB -0.677 37.839 38.487 0.048 0.000 0.973 58 N HN 0.121 nan 8.380 nan 0.000 0.433 59 V N 0.759 120.671 119.914 -0.003 0.000 2.302 59 V HA -0.083 4.037 4.120 0.000 0.000 0.243 59 V C 2.339 178.431 176.094 -0.004 0.000 1.036 59 V CA 1.409 63.713 62.300 0.007 0.000 1.020 59 V CB -0.463 31.361 31.823 0.002 0.000 0.657 59 V HN 0.117 nan 8.190 nan 0.000 0.453 60 M N 0.761 120.345 119.600 -0.028 0.000 2.159 60 M HA -0.148 4.332 4.480 0.000 0.000 0.263 60 M C 2.282 178.590 176.300 0.014 0.000 1.063 60 M CA 2.427 57.722 55.300 -0.009 0.000 1.110 60 M CB -1.131 31.455 32.600 -0.023 0.000 1.374 60 M HN 0.623 nan 8.290 nan 0.000 0.411 61 T N -2.407 112.155 114.554 0.013 0.000 2.857 61 T HA 0.053 4.403 4.350 0.000 0.000 0.266 61 T C 1.990 176.712 174.700 0.036 0.000 1.048 61 T CA 1.068 63.186 62.100 0.030 0.000 1.139 61 T CB -0.793 68.090 68.868 0.025 0.000 0.874 61 T HN 0.315 nan 8.240 nan 0.000 0.455 62 A N 2.077 124.915 122.820 0.031 0.000 1.908 62 A HA -0.119 4.201 4.320 0.000 0.000 0.218 62 A C 2.458 180.063 177.584 0.035 0.000 1.181 62 A CA 1.495 53.554 52.037 0.037 0.000 0.627 62 A CB -0.540 18.480 19.000 0.034 0.000 0.818 62 A HN 0.439 nan 8.150 nan 0.000 0.445 63 E N -0.743 119.474 120.200 0.028 0.000 2.150 63 E HA -0.133 4.218 4.350 0.000 0.000 0.193 63 E C 1.979 178.595 176.600 0.026 0.000 0.985 63 E CA 0.873 57.286 56.400 0.022 0.000 0.814 63 E CB -0.413 29.299 29.700 0.020 0.000 0.752 63 E HN 0.715 nan 8.360 nan 0.000 0.466 64 M N 0.274 119.897 119.600 0.039 0.000 2.149 64 M HA -0.189 4.291 4.480 0.000 0.000 0.261 64 M C 2.180 178.517 176.300 0.063 0.000 1.064 64 M CA 1.463 56.792 55.300 0.049 0.000 1.102 64 M CB 0.035 32.672 32.600 0.061 0.000 1.369 64 M HN -0.020 nan 8.290 nan 0.000 0.408 65 R N -0.286 120.262 120.500 0.080 0.000 2.075 65 R HA -0.114 4.226 4.340 0.000 0.000 0.232 65 R C 2.106 178.433 176.300 0.046 0.000 1.126 65 R CA 1.279 57.463 56.100 0.139 0.000 0.963 65 R CB -0.293 30.102 30.300 0.157 0.000 0.858 65 R HN 0.393 nan 8.270 nan 0.000 0.435 66 K N 0.639 121.043 120.400 0.008 0.000 2.057 66 K HA -0.082 4.238 4.320 0.000 0.000 0.207 66 K C 2.113 178.671 176.600 -0.069 0.000 1.049 66 K CA 1.233 57.493 56.287 -0.044 0.000 0.931 66 K CB -0.143 32.345 32.500 -0.020 0.000 0.714 66 K HN 0.136 nan 8.250 nan 0.000 0.440 67 I N 0.984 121.531 120.570 -0.038 0.000 2.226 67 I HA -0.287 3.883 4.170 0.000 0.000 0.245 67 I C 2.509 178.585 176.117 -0.068 0.000 1.100 67 I CA 1.098 62.370 61.300 -0.047 0.000 1.374 67 I CB -0.370 37.613 38.000 -0.029 0.000 1.057 67 I HN 0.167 nan 8.210 nan 0.000 0.413 68 A N 0.403 123.195 122.820 -0.047 0.000 1.873 68 A HA -0.243 4.077 4.320 0.000 0.000 0.215 68 A C 2.397 179.867 177.584 -0.189 0.000 1.186 68 A CA 1.724 53.741 52.037 -0.033 0.000 0.616 68 A CB -0.616 18.465 19.000 0.135 0.000 0.823 68 A HN 0.411 nan 8.150 nan 0.000 0.442 69 M N -0.445 118.892 119.600 -0.437 0.000 2.175 69 M HA -0.089 4.391 4.480 0.000 0.000 0.264 69 M C 2.210 178.332 176.300 -0.297 0.000 1.063 69 M CA 1.512 56.418 55.300 -0.657 0.000 1.119 69 M CB -0.188 31.908 32.600 -0.840 0.000 1.377 69 M HN 0.422 nan 8.290 nan 0.000 0.415 70 A N 0.084 122.790 122.820 -0.190 0.000 1.972 70 A HA -0.023 4.297 4.320 0.000 0.000 0.219 70 A C 2.228 179.756 177.584 -0.095 0.000 1.169 70 A CA 1.677 53.643 52.037 -0.117 0.000 0.635 70 A CB -0.950 17.999 19.000 -0.086 0.000 0.810 70 A HN 0.637 nan 8.150 nan 0.000 0.446 71 A N -0.613 122.150 122.820 -0.095 0.000 1.930 71 A HA 0.062 4.382 4.320 0.000 0.000 0.217 71 A C 2.186 179.740 177.584 -0.051 0.000 1.175 71 A CA 1.642 53.639 52.037 -0.067 0.000 0.627 71 A CB -0.715 18.247 19.000 -0.063 0.000 0.815 71 A HN 0.348 nan 8.150 nan 0.000 0.443 72 V N 0.119 119.997 119.914 -0.060 0.000 2.379 72 V HA -0.204 3.916 4.120 0.000 0.000 0.245 72 V C 2.522 178.598 176.094 -0.031 0.000 1.044 72 V CA 1.731 64.016 62.300 -0.025 0.000 1.036 72 V CB -0.729 31.089 31.823 -0.009 0.000 0.664 72 V HN 0.553 nan 8.190 nan 0.000 0.453 73 L N 0.760 121.947 121.223 -0.059 0.000 2.083 73 L HA -0.135 4.205 4.340 0.000 0.000 0.209 73 L C 2.503 179.354 176.870 -0.033 0.000 1.083 73 L CA 1.948 56.761 54.840 -0.046 0.000 0.752 73 L CB -0.530 41.492 42.059 -0.062 0.000 0.899 73 L HN 0.571 nan 8.230 nan 0.000 0.433 74 S N -1.777 113.901 115.700 -0.037 0.000 2.497 74 S HA 0.202 4.672 4.470 0.000 0.000 0.221 74 S C 1.560 176.146 174.600 -0.023 0.000 1.037 74 S CA 0.414 58.597 58.200 -0.029 0.000 0.920 74 S CB 0.874 64.053 63.200 -0.035 0.000 0.800 74 S HN 0.460 nan 8.310 nan 0.000 0.505 75 G N 1.294 110.080 108.800 -0.022 0.000 2.157 75 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 75 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 75 G C -0.007 174.880 174.900 -0.022 0.000 0.979 75 G CA 0.248 45.338 45.100 -0.015 0.000 0.650 75 G HN 0.495 nan 8.290 nan 0.000 0.529 76 M N 0.941 120.522 119.600 -0.032 0.000 2.238 76 M HA 0.409 4.889 4.480 0.000 0.000 0.347 76 M C 1.061 177.333 176.300 -0.047 0.000 1.173 76 M CA -0.313 54.963 55.300 -0.039 0.000 1.147 76 M CB 0.497 33.070 32.600 -0.046 0.000 1.547 76 M HN 0.034 nan 8.290 nan 0.000 0.455 77 R N 1.360 121.829 120.500 -0.052 0.000 2.637 77 R HA 0.590 4.930 4.340 0.000 0.000 0.269 77 R C -0.583 175.660 176.300 -0.095 0.000 1.089 77 R CA -0.461 55.601 56.100 -0.063 0.000 1.177 77 R CB 0.345 30.612 30.300 -0.056 0.000 1.091 77 R HN 0.645 nan 8.270 nan 0.000 0.540 78 V N -1.464 118.380 119.914 -0.118 0.000 3.130 78 V HA 0.620 4.740 4.120 0.000 0.000 0.310 78 V C -0.750 175.230 176.094 -0.190 0.000 1.158 78 V CA -1.181 61.019 62.300 -0.166 0.000 1.029 78 V CB 2.811 34.534 31.823 -0.166 0.000 1.057 78 V HN 0.612 nan 8.190 nan 0.000 0.436 79 N N 2.680 121.221 118.700 -0.266 0.000 2.314 79 N HA 0.722 5.462 4.740 0.000 0.000 0.294 79 N C -1.034 174.396 175.510 -0.132 0.000 1.029 79 N CA -0.411 52.505 53.050 -0.222 0.000 0.845 79 N CB 2.109 40.375 38.487 -0.369 0.000 1.321 79 N HN 0.763 nan 8.380 nan 0.000 0.481 80 M N 0.268 119.888 119.600 0.034 0.000 2.716 80 M HA 0.428 4.908 4.480 0.000 0.000 0.307 80 M C -0.697 175.709 176.300 0.176 0.000 1.223 80 M CA -0.818 54.535 55.300 0.088 0.000 0.871 80 M CB 2.614 35.059 32.600 -0.259 0.000 1.739 80 M HN 0.424 nan 8.290 nan 0.000 0.475 81 c N 2.387 121.049 118.600 0.103 0.000 2.437 81 c HA 0.849 5.419 4.570 0.000 0.000 0.307 81 c C -0.421 173.640 174.090 -0.048 0.000 1.093 81 c CA -0.253 56.065 56.329 -0.019 0.000 1.463 81 c CB -0.856 41.576 42.510 -0.131 0.000 1.926 81 c HN 0.821 nan 8.230 nan 0.000 0.420 82 A N 4.130 126.884 122.820 -0.110 0.000 2.342 82 A HA 0.747 5.067 4.320 0.000 0.000 0.323 82 A C -0.058 177.274 177.584 -0.419 0.000 1.125 82 A CA -0.201 51.707 52.037 -0.215 0.000 0.785 82 A CB 1.286 20.320 19.000 0.056 0.000 1.221 82 A HN 0.919 nan 8.150 nan 0.000 0.463 83 S N 1.992 117.165 115.700 -0.879 0.000 2.528 83 S HA 0.428 4.898 4.470 0.000 0.000 0.277 83 S C -1.774 172.601 174.600 -0.375 0.000 1.297 83 S CA -1.179 56.486 58.200 -0.891 0.000 1.052 83 S CB 0.562 62.916 63.200 -1.410 0.000 0.917 83 S HN 0.452 nan 8.310 nan 0.000 0.492 84 P HA 0.207 nan 4.420 nan 0.000 0.240 84 P C 1.077 178.326 177.300 -0.084 0.000 1.190 84 P CA 0.320 63.349 63.100 -0.118 0.000 0.781 84 P CB 0.060 31.712 31.700 -0.079 0.000 0.931 85 A N -0.243 122.529 122.820 -0.080 0.000 1.849 85 A HA -0.149 4.171 4.320 0.000 0.000 0.217 85 A C 1.535 179.109 177.584 -0.016 0.000 1.202 85 A CA 1.676 53.701 52.037 -0.020 0.000 0.629 85 A CB -1.459 17.559 19.000 0.031 0.000 0.834 85 A HN 0.198 nan 8.150 nan 0.000 0.447 86 S N -1.508 114.184 115.700 -0.014 0.000 2.634 86 S HA 0.490 4.960 4.470 0.000 0.000 0.261 86 S C 0.051 174.637 174.600 -0.024 0.000 1.271 86 S CA -0.125 58.075 58.200 0.000 0.000 0.985 86 S CB 1.139 64.358 63.200 0.031 0.000 0.968 86 S HN 0.446 nan 8.310 nan 0.000 0.568 87 S N 1.958 117.648 115.700 -0.015 0.000 2.720 87 S HA 0.466 4.936 4.470 0.000 0.000 0.278 87 S C -2.586 172.001 174.600 -0.022 0.000 1.172 87 S CA -1.184 56.990 58.200 -0.043 0.000 1.019 87 S CB 0.552 63.717 63.200 -0.057 0.000 1.049 87 S HN 0.618 nan 8.310 nan 0.000 0.483 88 P HA 0.202 nan 4.420 nan 0.000 0.272 88 P C -0.492 176.795 177.300 -0.023 0.000 1.223 88 P CA -0.396 62.666 63.100 -0.063 0.000 0.784 88 P CB 0.295 31.967 31.700 -0.046 0.000 0.923 89 N N -0.449 118.194 118.700 -0.094 0.000 2.395 89 N HA 0.146 4.886 4.740 0.000 0.000 0.246 89 N C -0.278 175.294 175.510 0.102 0.000 1.246 89 N CA -0.530 52.510 53.050 -0.017 0.000 0.879 89 N CB 0.383 38.877 38.487 0.012 0.000 1.098 89 N HN 0.162 nan 8.380 nan 0.000 0.444 90 V N 3.040 122.943 119.914 -0.017 0.000 2.439 90 V HA 0.237 4.357 4.120 0.000 0.000 0.282 90 V C 0.442 176.472 176.094 -0.105 0.000 1.039 90 V CA -0.570 61.727 62.300 -0.005 0.000 0.913 90 V CB 1.074 32.909 31.823 0.020 0.000 0.983 90 V HN 0.517 nan 8.190 nan 0.000 0.460 91 I N 4.646 125.253 120.570 0.062 0.000 2.379 91 I HA 0.094 4.264 4.170 0.000 0.000 0.290 91 I C 0.273 176.526 176.117 0.227 0.000 1.063 91 I CA 0.098 61.432 61.300 0.056 0.000 1.351 91 I CB 0.768 38.800 38.000 0.052 0.000 1.410 91 I HN 0.755 nan 8.210 nan 0.000 0.505 92 W N 5.344 126.656 121.300 0.019 0.000 2.872 92 W HA 0.406 5.066 4.660 0.000 0.000 0.266 92 W C 0.683 177.196 176.519 -0.010 0.000 1.276 92 W CA -0.377 56.965 57.345 -0.005 0.000 1.471 92 W CB 0.005 29.450 29.460 -0.025 0.000 1.071 92 W HN 0.452 nan 8.180 nan 0.000 0.619 93 A N 0.196 123.154 122.820 0.230 0.000 2.589 93 A HA 0.670 4.990 4.320 0.000 0.000 0.296 93 A C -1.716 176.047 177.584 0.298 0.000 1.062 93 A CA -0.508 51.650 52.037 0.201 0.000 0.686 93 A CB 1.430 20.468 19.000 0.065 0.000 1.282 93 A HN 0.023 nan 8.150 nan 0.000 0.404 94 I N 0.515 121.266 120.570 0.302 0.000 2.656 94 I HA 0.538 4.708 4.170 0.000 0.000 0.292 94 I C -1.033 175.069 176.117 -0.026 0.000 1.144 94 I CA -0.225 61.161 61.300 0.144 0.000 1.038 94 I CB 1.963 39.980 38.000 0.028 0.000 1.244 94 I HN 0.849 nan 8.210 nan 0.000 0.420 95 E N 7.022 126.996 120.200 -0.377 0.000 2.185 95 E HA 0.330 4.680 4.350 0.000 0.000 0.261 95 E C -1.776 174.643 176.600 -0.302 0.000 0.879 95 E CA -0.841 55.274 56.400 -0.475 0.000 0.756 95 E CB 1.848 30.913 29.700 -1.059 0.000 1.152 95 E HN 0.521 nan 8.360 nan 0.000 0.416 96 L N 5.176 126.294 121.223 -0.176 0.000 2.281 96 L HA 0.272 4.612 4.340 0.000 0.000 0.285 96 L C -0.665 176.132 176.870 -0.120 0.000 1.074 96 L CA 0.137 54.900 54.840 -0.128 0.000 0.817 96 L CB 0.792 42.800 42.059 -0.085 0.000 1.168 96 L HN 0.528 nan 8.230 nan 0.000 0.434 97 E N 4.848 124.980 120.200 -0.113 0.000 2.176 97 E HA 0.736 5.086 4.350 0.000 0.000 0.267 97 E C -0.788 175.774 176.600 -0.064 0.000 0.893 97 E CA -0.985 55.360 56.400 -0.091 0.000 0.761 97 E CB 1.464 31.104 29.700 -0.100 0.000 1.133 97 E HN 0.728 nan 8.360 nan 0.000 0.409 98 A N 0.000 122.790 122.820 -0.050 0.000 2.254 98 A HA 0.000 4.320 4.320 0.000 0.000 0.244 98 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 98 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486