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 2qbd_1_O DATA FIRST_RESID 2 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.527 174.600 -0.122 0.000 1.055 2 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 2 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 3 L N 3.222 124.386 121.223 -0.099 0.000 2.334 3 L HA 0.740 5.080 4.340 0.000 0.000 0.273 3 L C 0.133 176.957 176.870 -0.077 0.000 1.013 3 L CA -0.260 54.511 54.840 -0.115 0.000 0.816 3 L CB 1.610 43.617 42.059 -0.086 0.000 1.278 3 L HN 0.677 nan 8.230 nan 0.000 0.431 4 S N 0.850 116.505 115.700 -0.075 0.000 2.552 4 S HA 0.023 4.493 4.470 0.000 0.000 0.289 4 S C 1.321 175.907 174.600 -0.024 0.000 1.304 4 S CA 0.195 58.370 58.200 -0.042 0.000 1.063 4 S CB 0.325 63.508 63.200 -0.030 0.000 0.848 4 S HN 0.880 nan 8.310 nan 0.000 0.499 5 T N -0.030 114.514 114.554 -0.017 0.000 2.778 5 T HA -0.209 4.142 4.350 0.000 0.000 0.269 5 T C 1.389 176.089 174.700 -0.001 0.000 1.050 5 T CA 1.485 63.580 62.100 -0.008 0.000 1.137 5 T CB -0.584 68.280 68.868 -0.006 0.000 0.860 5 T HN 0.812 nan 8.240 nan 0.000 0.468 6 E N 1.584 121.784 120.200 0.000 0.000 2.008 6 E HA -0.031 4.320 4.350 0.000 0.000 0.191 6 E C 2.631 179.239 176.600 0.014 0.000 0.986 6 E CA 0.899 57.303 56.400 0.008 0.000 0.807 6 E CB -0.474 29.230 29.700 0.008 0.000 0.766 6 E HN 0.558 nan 8.360 nan 0.000 0.450 7 A N 0.562 123.389 122.820 0.012 0.000 2.042 7 A HA -0.216 4.105 4.320 0.000 0.000 0.222 7 A C 2.294 179.893 177.584 0.026 0.000 1.167 7 A CA 2.187 54.237 52.037 0.021 0.000 0.649 7 A CB -0.928 18.079 19.000 0.013 0.000 0.809 7 A HN 0.364 nan 8.150 nan 0.000 0.457 8 T N -0.043 114.519 114.554 0.014 0.000 2.612 8 T HA 0.051 4.402 4.350 0.000 0.000 0.259 8 T C 2.343 177.063 174.700 0.033 0.000 1.065 8 T CA 1.722 63.832 62.100 0.017 0.000 1.167 8 T CB -0.643 68.228 68.868 0.004 0.000 0.863 8 T HN 0.641 nan 8.240 nan 0.000 0.407 9 A N 1.669 124.505 122.820 0.027 0.000 1.958 9 A HA -0.237 4.083 4.320 0.000 0.000 0.221 9 A C 2.129 179.739 177.584 0.043 0.000 1.178 9 A CA 2.516 54.571 52.037 0.031 0.000 0.642 9 A CB -0.676 18.337 19.000 0.021 0.000 0.816 9 A HN 0.447 nan 8.150 nan 0.000 0.453 10 K N 0.006 120.432 120.400 0.044 0.000 2.020 10 K HA -0.105 4.215 4.320 0.000 0.000 0.212 10 K C 1.722 178.375 176.600 0.088 0.000 1.050 10 K CA 2.057 58.375 56.287 0.052 0.000 0.929 10 K CB -0.537 31.992 32.500 0.048 0.000 0.714 10 K HN 0.476 nan 8.250 nan 0.000 0.443 11 I N 0.058 120.701 120.570 0.122 0.000 2.546 11 I HA -0.150 4.020 4.170 0.000 0.000 0.255 11 I C 1.201 177.473 176.117 0.259 0.000 1.163 11 I CA 0.612 62.052 61.300 0.234 0.000 1.457 11 I CB 0.218 38.321 38.000 0.171 0.000 1.092 11 I HN -0.007 nan 8.210 nan 0.000 0.434 12 V N 0.411 120.409 119.914 0.140 0.000 2.867 12 V HA -0.196 3.924 4.120 0.000 0.000 0.260 12 V C 2.259 178.420 176.094 0.110 0.000 1.099 12 V CA 1.888 64.258 62.300 0.117 0.000 1.122 12 V CB -0.636 31.227 31.823 0.067 0.000 0.708 12 V HN 0.439 nan 8.190 nan 0.000 0.490 13 S N -0.183 115.569 115.700 0.087 0.000 2.412 13 S HA -0.053 4.417 4.470 0.000 0.000 0.223 13 S C 1.788 176.381 174.600 -0.012 0.000 1.048 13 S CA 0.546 58.767 58.200 0.036 0.000 0.954 13 S CB -0.167 63.041 63.200 0.014 0.000 0.840 13 S HN 0.667 nan 8.310 nan 0.000 0.503 14 E N 0.405 120.573 120.200 -0.053 0.000 2.265 14 E HA -0.082 4.269 4.350 0.000 0.000 0.196 14 E C 0.613 176.845 176.600 -0.614 0.000 0.996 14 E CA 1.097 57.291 56.400 -0.343 0.000 0.832 14 E CB -0.144 29.278 29.700 -0.463 0.000 0.756 14 E HN 0.571 nan 8.360 nan 0.000 0.491 15 F N -0.719 119.235 119.950 0.008 0.000 2.819 15 F HA 0.250 4.777 4.527 0.000 0.000 0.325 15 F C 1.417 177.225 175.800 0.013 0.000 1.041 15 F CA -0.334 57.672 58.000 0.009 0.000 1.184 15 F CB 0.077 39.083 39.000 0.011 0.000 1.019 15 F HN -0.165 nan 8.300 nan 0.000 0.590 16 G N 1.254 110.161 108.800 0.179 0.000 2.491 16 G HA2 0.099 4.059 3.960 0.000 0.000 0.238 16 G HA3 0.099 4.059 3.960 0.000 0.000 0.238 16 G C 0.824 175.765 174.900 0.068 0.000 1.277 16 G CA -0.427 44.739 45.100 0.110 0.000 0.851 16 G HN 0.020 nan 8.290 nan 0.000 0.573 17 R N 1.169 121.705 120.500 0.060 0.000 2.316 17 R HA -0.075 4.265 4.340 0.000 0.000 0.232 17 R C 1.064 177.381 176.300 0.027 0.000 1.137 17 R CA 1.750 57.876 56.100 0.042 0.000 1.012 17 R CB -0.395 29.929 30.300 0.040 0.000 0.859 17 R HN 0.917 nan 8.270 nan 0.000 0.474 18 D N -3.909 116.507 120.400 0.027 0.000 1.641 18 D HA 0.011 4.652 4.640 0.000 0.000 0.373 18 D C -0.245 176.065 176.300 0.017 0.000 1.373 18 D CA 0.337 54.346 54.000 0.016 0.000 0.662 18 D CB -0.351 40.457 40.800 0.014 0.000 3.191 18 D HN 0.052 nan 8.370 nan 0.000 0.201 19 A N -0.203 122.630 122.820 0.021 0.000 2.522 19 A HA 0.548 4.868 4.320 0.000 0.000 0.294 19 A C -0.150 177.447 177.584 0.021 0.000 1.001 19 A CA 0.563 52.613 52.037 0.021 0.000 0.642 19 A CB 0.493 19.501 19.000 0.014 0.000 1.326 19 A HN 0.445 nan 8.150 nan 0.000 0.435 20 N N -0.352 118.361 118.700 0.021 0.000 2.946 20 N HA -0.192 4.548 4.740 0.000 0.000 0.228 20 N C -0.090 175.433 175.510 0.021 0.000 0.873 20 N CA 2.422 55.483 53.050 0.018 0.000 1.029 20 N CB -0.796 37.700 38.487 0.014 0.000 1.047 20 N HN 1.174 nan 8.380 nan 0.000 0.612 21 D N -0.802 119.613 120.400 0.026 0.000 2.198 21 D HA 0.287 4.927 4.640 0.000 0.000 0.245 21 D C 0.408 176.729 176.300 0.035 0.000 1.079 21 D CA 0.514 54.531 54.000 0.029 0.000 0.854 21 D CB 1.170 41.989 40.800 0.032 0.000 1.148 21 D HN 0.311 nan 8.370 nan 0.000 0.456 22 T N -1.033 113.539 114.554 0.030 0.000 3.170 22 T HA 0.309 4.659 4.350 0.000 0.000 0.288 22 T C 1.344 176.061 174.700 0.029 0.000 0.992 22 T CA -0.050 62.069 62.100 0.031 0.000 0.909 22 T CB 0.458 69.340 68.868 0.022 0.000 1.133 22 T HN 0.431 nan 8.240 nan 0.000 0.530 23 G N 1.326 110.145 108.800 0.032 0.000 2.744 23 G HA2 0.169 4.129 3.960 0.000 0.000 0.211 23 G HA3 0.169 4.129 3.960 0.000 0.000 0.211 23 G C 0.619 175.548 174.900 0.048 0.000 1.146 23 G CA 0.082 45.202 45.100 0.032 0.000 0.787 23 G HN 0.579 nan 8.290 nan 0.000 0.534 24 S N 0.894 116.628 115.700 0.057 0.000 2.626 24 S HA 0.042 4.512 4.470 0.000 0.000 0.303 24 S C 1.920 176.568 174.600 0.080 0.000 1.256 24 S CA 0.766 59.010 58.200 0.074 0.000 1.069 24 S CB 0.354 63.600 63.200 0.078 0.000 0.807 24 S HN 0.292 nan 8.310 nan 0.000 0.500 25 T N 5.365 119.984 114.554 0.108 0.000 2.624 25 T HA -0.195 4.155 4.350 0.000 0.000 0.268 25 T C 1.486 176.235 174.700 0.081 0.000 1.041 25 T CA 2.231 64.407 62.100 0.125 0.000 1.159 25 T CB -0.654 68.326 68.868 0.187 0.000 0.863 25 T HN 0.810 nan 8.240 nan 0.000 0.434 26 E N 0.761 121.010 120.200 0.082 0.000 2.086 26 E HA -0.119 4.232 4.350 0.000 0.000 0.200 26 E C 2.340 178.942 176.600 0.004 0.000 1.012 26 E CA 0.994 57.433 56.400 0.065 0.000 0.812 26 E CB -0.970 28.812 29.700 0.136 0.000 0.743 26 E HN 0.273 nan 8.360 nan 0.000 0.453 27 V N 1.195 121.140 119.914 0.051 0.000 2.219 27 V HA -0.380 3.740 4.120 0.000 0.000 0.248 27 V C 2.342 178.407 176.094 -0.049 0.000 1.053 27 V CA 2.332 64.645 62.300 0.021 0.000 1.009 27 V CB -0.806 31.055 31.823 0.063 0.000 0.636 27 V HN 0.320 nan 8.190 nan 0.000 0.445 28 Q N -0.466 119.327 119.800 -0.011 0.000 2.047 28 Q HA -0.260 4.080 4.340 0.000 0.000 0.211 28 Q C 2.308 178.278 176.000 -0.050 0.000 1.005 28 Q CA 2.581 58.373 55.803 -0.018 0.000 0.866 28 Q CB -0.732 28.012 28.738 0.010 0.000 0.938 28 Q HN 0.571 nan 8.270 nan 0.000 0.414 29 V N 1.200 121.087 119.914 -0.045 0.000 2.250 29 V HA -0.368 3.752 4.120 0.000 0.000 0.250 29 V C 2.372 178.375 176.094 -0.150 0.000 1.060 29 V CA 2.154 64.415 62.300 -0.066 0.000 1.030 29 V CB -1.263 30.533 31.823 -0.045 0.000 0.643 29 V HN 0.495 nan 8.190 nan 0.000 0.445 30 A N -0.620 122.027 122.820 -0.288 0.000 1.858 30 A HA -0.188 4.132 4.320 0.000 0.000 0.216 30 A C 2.269 179.687 177.584 -0.276 0.000 1.190 30 A CA 2.077 53.821 52.037 -0.488 0.000 0.617 30 A CB -0.655 17.655 19.000 -1.149 0.000 0.827 30 A HN 0.480 nan 8.150 nan 0.000 0.443 31 L N -0.649 120.463 121.223 -0.186 0.000 2.013 31 L HA -0.219 4.121 4.340 0.000 0.000 0.212 31 L C 2.563 179.396 176.870 -0.063 0.000 1.073 31 L CA 1.003 55.788 54.840 -0.091 0.000 0.753 31 L CB -0.367 41.662 42.059 -0.051 0.000 0.890 31 L HN 0.337 nan 8.230 nan 0.000 0.432 32 L N -0.574 120.615 121.223 -0.057 0.000 2.017 32 L HA -0.209 4.131 4.340 0.000 0.000 0.208 32 L C 2.641 179.499 176.870 -0.019 0.000 1.073 32 L CA 2.235 57.059 54.840 -0.027 0.000 0.745 32 L CB -1.812 40.236 42.059 -0.018 0.000 0.894 32 L HN 0.327 nan 8.230 nan 0.000 0.432 33 T N 0.243 114.771 114.554 -0.044 0.000 2.778 33 T HA -0.214 4.136 4.350 0.000 0.000 0.269 33 T C 1.965 176.665 174.700 0.000 0.000 1.050 33 T CA 1.255 63.339 62.100 -0.028 0.000 1.137 33 T CB -0.294 68.535 68.868 -0.064 0.000 0.860 33 T HN 0.439 nan 8.240 nan 0.000 0.468 34 A N 1.810 124.623 122.820 -0.011 0.000 1.841 34 A HA -0.226 4.094 4.320 0.000 0.000 0.216 34 A C 2.335 179.958 177.584 0.065 0.000 1.199 34 A CA 1.897 53.948 52.037 0.023 0.000 0.621 34 A CB -0.897 18.103 19.000 -0.000 0.000 0.835 34 A HN 0.516 nan 8.150 nan 0.000 0.445 35 Q N -0.426 119.394 119.800 0.034 0.000 2.096 35 Q HA -0.121 4.220 4.340 0.000 0.000 0.204 35 Q C 2.013 178.087 176.000 0.123 0.000 0.982 35 Q CA 1.551 57.386 55.803 0.052 0.000 0.850 35 Q CB -0.360 28.387 28.738 0.014 0.000 0.901 35 Q HN 0.621 nan 8.270 nan 0.000 0.422 36 I N 1.229 121.856 120.570 0.094 0.000 2.151 36 I HA -0.315 3.855 4.170 0.000 0.000 0.243 36 I C 1.552 177.746 176.117 0.128 0.000 1.080 36 I CA 1.768 63.132 61.300 0.106 0.000 1.339 36 I CB -1.200 36.835 38.000 0.059 0.000 1.039 36 I HN 0.371 nan 8.210 nan 0.000 0.409 37 N N -0.867 117.898 118.700 0.108 0.000 2.207 37 N HA -0.189 4.551 4.740 0.000 0.000 0.182 37 N C 2.038 177.624 175.510 0.127 0.000 1.020 37 N CA 0.468 53.578 53.050 0.099 0.000 0.858 37 N CB -0.221 38.308 38.487 0.070 0.000 0.991 37 N HN 0.391 nan 8.380 nan 0.000 0.427 38 H N 1.198 120.298 119.070 0.050 0.000 2.421 38 H HA -0.019 4.537 4.556 0.000 0.000 0.298 38 H C 1.844 177.208 175.328 0.060 0.000 1.087 38 H CA 1.060 57.133 56.048 0.042 0.000 1.330 38 H CB 0.057 29.833 29.762 0.023 0.000 1.388 38 H HN 0.124 nan 8.280 nan 0.000 0.526 39 L N 1.087 122.498 121.223 0.313 0.000 2.217 39 L HA -0.104 4.236 4.340 0.000 0.000 0.211 39 L C 2.739 179.792 176.870 0.305 0.000 1.107 39 L CA 0.899 55.920 54.840 0.303 0.000 0.783 39 L CB -0.409 41.880 42.059 0.384 0.000 0.919 39 L HN 0.240 nan 8.230 nan 0.000 0.442 40 Q N -0.712 119.238 119.800 0.250 0.000 2.197 40 Q HA -0.213 4.127 4.340 0.000 0.000 0.207 40 Q C 2.153 178.224 176.000 0.118 0.000 0.984 40 Q CA 1.600 57.528 55.803 0.208 0.000 0.869 40 Q CB -0.536 28.269 28.738 0.111 0.000 0.906 40 Q HN 0.651 nan 8.270 nan 0.000 0.426 41 G N 0.229 109.045 108.800 0.026 0.000 2.404 41 G HA2 -0.308 3.653 3.960 0.000 0.000 0.215 41 G HA3 -0.308 3.653 3.960 0.000 0.000 0.215 41 G C 1.147 176.004 174.900 -0.071 0.000 1.174 41 G CA 1.168 46.237 45.100 -0.052 0.000 0.780 41 G HN 0.483 nan 8.290 nan 0.000 0.537 42 H N -0.224 118.749 119.070 -0.161 0.000 2.422 42 H HA 0.018 4.574 4.556 0.000 0.000 0.298 42 H C 1.940 177.093 175.328 -0.292 0.000 1.098 42 H CA 1.516 57.408 56.048 -0.261 0.000 1.315 42 H CB -0.316 29.246 29.762 -0.333 0.000 1.382 42 H HN 0.404 nan 8.280 nan 0.000 0.523 43 F N -0.397 119.456 119.950 -0.161 0.000 2.473 43 F HA 0.206 4.733 4.527 0.000 0.000 0.294 43 F C 2.680 178.393 175.800 -0.145 0.000 1.103 43 F CA 0.351 58.240 58.000 -0.186 0.000 1.442 43 F CB -0.142 38.843 39.000 -0.024 0.000 1.097 43 F HN 0.321 nan 8.300 nan 0.000 0.547 44 A N -0.318 122.526 122.820 0.040 0.000 1.978 44 A HA -0.182 4.138 4.320 0.000 0.000 0.220 44 A C 1.137 178.675 177.584 -0.076 0.000 1.170 44 A CA 1.176 53.209 52.037 -0.007 0.000 0.636 44 A CB -0.547 18.439 19.000 -0.024 0.000 0.810 44 A HN 0.408 nan 8.150 nan 0.000 0.448 45 E N -2.472 117.612 120.200 -0.193 0.000 2.222 45 E HA 0.456 4.806 4.350 0.000 0.000 0.267 45 E C 0.231 176.635 176.600 -0.327 0.000 0.963 45 E CA -0.235 55.979 56.400 -0.310 0.000 0.837 45 E CB 0.643 30.045 29.700 -0.496 0.000 1.183 45 E HN 0.529 nan 8.360 nan 0.000 0.403 46 H N 1.760 120.767 119.070 -0.105 0.000 4.806 46 H HA -0.305 4.251 4.556 0.000 0.000 0.061 46 H C 1.130 176.408 175.328 -0.084 0.000 0.604 46 H CA 1.453 57.433 56.048 -0.112 0.000 0.938 46 H CB -0.899 28.743 29.762 -0.199 0.000 0.431 46 H HN 0.733 nan 8.280 nan 0.000 0.803 47 K N -1.938 118.506 120.400 0.074 0.000 8.623 47 K HA -0.295 4.025 4.320 0.000 0.000 0.494 47 K C 0.929 177.497 176.600 -0.053 0.000 0.366 47 K CA 2.008 58.326 56.287 0.052 0.000 1.954 47 K CB -0.974 31.541 32.500 0.025 0.000 0.699 47 K HN 0.229 nan 8.250 nan 0.000 0.968 48 K N 1.529 121.856 120.400 -0.121 0.000 2.585 48 K HA -0.100 4.220 4.320 0.000 0.000 0.194 48 K C 0.360 176.722 176.600 -0.397 0.000 1.037 48 K CA 0.915 56.995 56.287 -0.345 0.000 0.964 48 K CB -0.332 32.078 32.500 -0.151 0.000 0.787 48 K HN 0.303 nan 8.250 nan 0.000 0.488 49 D N 0.972 121.294 120.400 -0.129 0.000 2.688 49 D HA -0.034 4.606 4.640 0.000 0.000 0.228 49 D C 1.047 177.464 176.300 0.195 0.000 1.116 49 D CA 0.049 54.081 54.000 0.053 0.000 1.023 49 D CB -0.012 40.871 40.800 0.137 0.000 1.100 49 D HN 0.094 nan 8.370 nan 0.000 0.487 50 H N 1.141 120.367 119.070 0.260 0.000 2.293 50 H HA -0.129 4.427 4.556 0.000 0.000 0.300 50 H C 1.291 176.742 175.328 0.204 0.000 1.082 50 H CA 1.410 57.571 56.048 0.188 0.000 1.308 50 H CB -0.335 29.495 29.762 0.113 0.000 1.375 50 H HN 0.537 nan 8.280 nan 0.000 0.495 51 H N 0.204 119.411 119.070 0.229 0.000 2.394 51 H HA -0.104 4.452 4.556 0.000 0.000 0.297 51 H C 2.462 177.900 175.328 0.183 0.000 1.113 51 H CA 1.625 57.769 56.048 0.161 0.000 1.277 51 H CB -0.213 29.619 29.762 0.116 0.000 1.370 51 H HN 0.152 nan 8.280 nan 0.000 0.506 52 S N -0.580 115.359 115.700 0.398 0.000 2.406 52 S HA -0.081 4.389 4.470 0.000 0.000 0.228 52 S C 2.131 177.050 174.600 0.530 0.000 1.020 52 S CA 0.849 59.309 58.200 0.432 0.000 0.965 52 S CB 0.025 63.516 63.200 0.485 0.000 0.798 52 S HN 0.303 nan 8.310 nan 0.000 0.488 53 R N 1.664 122.404 120.500 0.401 0.000 2.091 53 R HA 0.049 4.389 4.340 0.000 0.000 0.238 53 R C 2.414 178.722 176.300 0.013 0.000 1.136 53 R CA 1.099 57.165 56.100 -0.057 0.000 0.959 53 R CB -0.173 30.033 30.300 -0.156 0.000 0.856 53 R HN 0.094 nan 8.270 nan 0.000 0.437 54 R N -0.435 120.105 120.500 0.067 0.000 2.119 54 R HA -0.141 4.199 4.340 0.000 0.000 0.246 54 R C 2.096 178.425 176.300 0.048 0.000 1.146 54 R CA 1.860 57.979 56.100 0.031 0.000 0.962 54 R CB -0.930 29.383 30.300 0.021 0.000 0.863 54 R HN 0.509 nan 8.270 nan 0.000 0.442 55 G N 0.827 109.687 108.800 0.101 0.000 2.402 55 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 55 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 55 G C 1.448 176.403 174.900 0.093 0.000 1.162 55 G CA 0.424 45.582 45.100 0.096 0.000 0.777 55 G HN 0.263 nan 8.290 nan 0.000 0.539 56 L N 0.380 121.680 121.223 0.128 0.000 1.956 56 L HA -0.076 4.264 4.340 0.000 0.000 0.216 56 L C 2.676 179.562 176.870 0.027 0.000 1.073 56 L CA 1.704 56.605 54.840 0.101 0.000 0.762 56 L CB -0.808 41.265 42.059 0.023 0.000 0.889 56 L HN 0.146 nan 8.230 nan 0.000 0.433 57 L N -0.117 121.096 121.223 -0.018 0.000 2.043 57 L HA -0.239 4.101 4.340 0.000 0.000 0.212 57 L C 2.789 179.658 176.870 -0.002 0.000 1.075 57 L CA 2.161 56.988 54.840 -0.022 0.000 0.752 57 L CB -1.005 41.031 42.059 -0.037 0.000 0.891 57 L HN 0.396 nan 8.230 nan 0.000 0.432 58 R N -0.505 120.000 120.500 0.008 0.000 2.127 58 R HA -0.203 4.138 4.340 0.000 0.000 0.238 58 R C 2.137 178.445 176.300 0.014 0.000 1.134 58 R CA 1.637 57.743 56.100 0.010 0.000 0.975 58 R CB -0.136 30.174 30.300 0.016 0.000 0.865 58 R HN 0.362 nan 8.270 nan 0.000 0.447 59 M N -0.364 119.249 119.600 0.022 0.000 2.156 59 M HA -0.096 4.385 4.480 0.000 0.000 0.264 59 M C 2.258 178.569 176.300 0.017 0.000 1.067 59 M CA 1.115 56.428 55.300 0.022 0.000 1.131 59 M CB -0.173 32.448 32.600 0.035 0.000 1.368 59 M HN -0.028 nan 8.290 nan 0.000 0.416 60 V N 1.146 121.070 119.914 0.016 0.000 2.223 60 V HA -0.276 3.844 4.120 0.000 0.000 0.244 60 V C 2.716 178.817 176.094 0.012 0.000 1.045 60 V CA 2.440 64.747 62.300 0.013 0.000 1.000 60 V CB -1.228 30.598 31.823 0.005 0.000 0.635 60 V HN 0.631 nan 8.190 nan 0.000 0.445 61 S N -0.163 115.541 115.700 0.007 0.000 2.392 61 S HA -0.405 4.065 4.470 0.000 0.000 0.232 61 S C 1.996 176.603 174.600 0.012 0.000 1.041 61 S CA 2.334 60.538 58.200 0.007 0.000 1.026 61 S CB -0.654 62.546 63.200 0.001 0.000 0.845 61 S HN 0.706 nan 8.310 nan 0.000 0.465 62 Q N 1.504 121.310 119.800 0.011 0.000 2.016 62 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 62 Q C 2.570 178.583 176.000 0.021 0.000 0.978 62 Q CA 1.226 57.036 55.803 0.011 0.000 0.833 62 Q CB -0.263 28.479 28.738 0.007 0.000 0.895 62 Q HN 0.703 nan 8.270 nan 0.000 0.427 63 R N 0.205 120.718 120.500 0.021 0.000 2.117 63 R HA -0.236 4.104 4.340 0.000 0.000 0.243 63 R C 2.330 178.658 176.300 0.047 0.000 1.143 63 R CA 1.849 57.966 56.100 0.028 0.000 0.968 63 R CB -0.232 30.078 30.300 0.016 0.000 0.863 63 R HN 0.081 nan 8.270 nan 0.000 0.444 64 R N 1.147 121.672 120.500 0.042 0.000 2.105 64 R HA -0.124 4.217 4.340 0.000 0.000 0.239 64 R C 1.743 178.083 176.300 0.065 0.000 1.135 64 R CA 2.037 58.169 56.100 0.053 0.000 0.967 64 R CB -0.100 30.222 30.300 0.036 0.000 0.861 64 R HN 0.323 nan 8.270 nan 0.000 0.442 65 K N -0.251 120.183 120.400 0.055 0.000 2.031 65 K HA -0.021 4.299 4.320 0.000 0.000 0.205 65 K C 1.957 178.627 176.600 0.116 0.000 1.049 65 K CA 0.971 57.297 56.287 0.065 0.000 0.939 65 K CB -0.184 32.335 32.500 0.031 0.000 0.717 65 K HN 0.088 nan 8.250 nan 0.000 0.438 66 L N 1.342 122.631 121.223 0.109 0.000 2.012 66 L HA -0.181 4.160 4.340 0.000 0.000 0.210 66 L C 2.401 179.396 176.870 0.209 0.000 1.073 66 L CA 1.635 56.578 54.840 0.171 0.000 0.748 66 L CB -1.077 41.047 42.059 0.109 0.000 0.891 66 L HN 0.234 nan 8.230 nan 0.000 0.431 67 L N -0.507 120.814 121.223 0.163 0.000 1.976 67 L HA -0.260 4.080 4.340 0.000 0.000 0.209 67 L C 2.346 179.325 176.870 0.182 0.000 1.071 67 L CA 1.387 56.360 54.840 0.221 0.000 0.746 67 L CB -0.516 41.677 42.059 0.223 0.000 0.890 67 L HN 0.229 nan 8.230 nan 0.000 0.432 68 D N -1.137 119.330 120.400 0.111 0.000 2.133 68 D HA -0.272 4.368 4.640 0.000 0.000 0.195 68 D C 1.826 178.120 176.300 -0.010 0.000 0.997 68 D CA 1.421 55.422 54.000 0.002 0.000 0.840 68 D CB -0.275 40.544 40.800 0.031 0.000 0.947 68 D HN 0.338 nan 8.370 nan 0.000 0.452 69 Y N 1.187 121.472 120.300 -0.026 0.000 2.114 69 Y HA -0.171 4.379 4.550 0.001 0.000 0.284 69 Y C 2.061 177.947 175.900 -0.024 0.000 1.143 69 Y CA 1.109 59.195 58.100 -0.024 0.000 1.135 69 Y CB -0.627 37.831 38.460 -0.003 0.000 0.980 69 Y HN -0.043 nan 8.280 nan 0.000 0.499 70 L N 1.380 122.426 121.223 -0.295 0.000 2.013 70 L HA -0.272 4.068 4.340 0.000 0.000 0.212 70 L C 2.356 179.065 176.870 -0.270 0.000 1.073 70 L CA 2.436 57.078 54.840 -0.331 0.000 0.753 70 L CB -1.172 40.895 42.059 0.012 0.000 0.890 70 L HN 0.418 nan 8.230 nan 0.000 0.432 71 K N -0.566 119.655 120.400 -0.299 0.000 2.103 71 K HA -0.207 4.113 4.320 0.000 0.000 0.207 71 K C 2.128 178.541 176.600 -0.313 0.000 1.048 71 K CA 1.417 57.403 56.287 -0.502 0.000 0.930 71 K CB 0.034 31.906 32.500 -1.045 0.000 0.716 71 K HN 0.361 nan 8.250 nan 0.000 0.444 72 R N -0.083 120.251 120.500 -0.277 0.000 2.073 72 R HA -0.019 4.321 4.340 0.000 0.000 0.229 72 R C 2.126 178.312 176.300 -0.189 0.000 1.120 72 R CA 0.732 56.719 56.100 -0.189 0.000 0.967 72 R CB -0.034 30.199 30.300 -0.111 0.000 0.862 72 R HN -0.011 nan 8.270 nan 0.000 0.436 73 K N 0.297 120.508 120.400 -0.315 0.000 2.296 73 K HA -0.011 4.309 4.320 0.000 0.000 0.200 73 K C 0.012 176.516 176.600 -0.159 0.000 1.048 73 K CA 0.612 56.745 56.287 -0.256 0.000 0.966 73 K CB 0.186 32.424 32.500 -0.437 0.000 0.754 73 K HN 0.171 nan 8.250 nan 0.000 0.466 74 D N -0.535 119.775 120.400 -0.150 0.000 2.192 74 D HA -0.035 4.605 4.640 0.000 0.000 0.200 74 D C 0.672 176.952 176.300 -0.032 0.000 1.281 74 D CA -0.061 53.896 54.000 -0.072 0.000 0.895 74 D CB 0.599 41.369 40.800 -0.050 0.000 1.643 74 D HN -0.297 nan 8.370 nan 0.000 0.510 75 V N 3.043 122.944 119.914 -0.022 0.000 2.380 75 V HA -0.260 3.861 4.120 0.000 0.000 0.251 75 V C 2.704 178.868 176.094 0.117 0.000 1.063 75 V CA 2.484 64.806 62.300 0.037 0.000 1.055 75 V CB -0.940 30.894 31.823 0.019 0.000 0.657 75 V HN 0.674 nan 8.190 nan 0.000 0.455 76 A N 0.667 123.525 122.820 0.062 0.000 1.849 76 A HA -0.294 4.026 4.320 0.000 0.000 0.216 76 A C 2.335 179.961 177.584 0.070 0.000 1.225 76 A CA 2.396 54.467 52.037 0.056 0.000 0.653 76 A CB -0.797 18.221 19.000 0.030 0.000 0.844 76 A HN 0.472 nan 8.150 nan 0.000 0.453 77 R N -2.043 118.492 120.500 0.059 0.000 2.153 77 R HA -0.262 4.078 4.340 0.000 0.000 0.252 77 R C 2.122 178.472 176.300 0.082 0.000 1.158 77 R CA 2.081 58.218 56.100 0.061 0.000 0.975 77 R CB -0.830 29.501 30.300 0.052 0.000 0.871 77 R HN 0.761 nan 8.270 nan 0.000 0.450 78 Y N 2.048 122.338 120.300 -0.016 0.000 2.049 78 Y HA -0.299 4.251 4.550 -0.000 0.000 0.277 78 Y C 2.763 178.664 175.900 0.002 0.000 1.143 78 Y CA 2.311 60.403 58.100 -0.014 0.000 1.115 78 Y CB -0.855 37.586 38.460 -0.032 0.000 0.975 78 Y HN 0.179 nan 8.280 nan 0.000 0.487 79 T N -1.210 113.313 114.554 -0.052 0.000 2.699 79 T HA -0.303 4.048 4.350 0.000 0.000 0.268 79 T C 1.694 176.314 174.700 -0.133 0.000 1.036 79 T CA 2.017 64.030 62.100 -0.145 0.000 1.147 79 T CB -0.741 68.142 68.868 0.024 0.000 0.862 79 T HN 0.605 nan 8.240 nan 0.000 0.446 80 Q N 0.582 120.350 119.800 -0.054 0.000 2.046 80 Q HA 0.115 4.455 4.340 0.000 0.000 0.200 80 Q C 2.533 178.519 176.000 -0.024 0.000 0.975 80 Q CA 1.227 57.015 55.803 -0.025 0.000 0.836 80 Q CB -0.412 28.331 28.738 0.008 0.000 0.896 80 Q HN 0.456 nan 8.270 nan 0.000 0.428 81 L N 0.856 122.062 121.223 -0.028 0.000 1.997 81 L HA -0.267 4.074 4.340 0.000 0.000 0.216 81 L C 2.284 179.122 176.870 -0.054 0.000 1.074 81 L CA 1.428 56.267 54.840 -0.001 0.000 0.763 81 L CB -0.286 41.764 42.059 -0.015 0.000 0.890 81 L HN 0.322 nan 8.230 nan 0.000 0.434 82 I N -0.288 120.176 120.570 -0.178 0.000 2.264 82 I HA -0.328 3.842 4.170 0.000 0.000 0.248 82 I C 2.483 178.549 176.117 -0.084 0.000 1.111 82 I CA 1.467 62.661 61.300 -0.176 0.000 1.382 82 I CB -0.375 37.443 38.000 -0.304 0.000 1.060 82 I HN 0.385 nan 8.210 nan 0.000 0.418 83 E N 1.911 122.072 120.200 -0.065 0.000 2.038 83 E HA -0.247 4.103 4.350 0.000 0.000 0.195 83 E C 2.224 178.832 176.600 0.014 0.000 1.000 83 E CA 1.741 58.126 56.400 -0.024 0.000 0.803 83 E CB -0.177 29.511 29.700 -0.019 0.000 0.750 83 E HN 0.330 nan 8.360 nan 0.000 0.448 84 R N -0.723 119.809 120.500 0.054 0.000 2.120 84 R HA -0.052 4.288 4.340 0.000 0.000 0.234 84 R C 1.725 178.094 176.300 0.116 0.000 1.123 84 R CA 1.235 57.404 56.100 0.114 0.000 0.975 84 R CB -0.202 30.238 30.300 0.233 0.000 0.866 84 R HN 0.213 nan 8.270 nan 0.000 0.446 85 L N -0.511 120.752 121.223 0.067 0.000 2.607 85 L HA 0.265 4.605 4.340 0.000 0.000 0.228 85 L C 0.761 177.633 176.870 0.003 0.000 1.123 85 L CA 0.415 55.267 54.840 0.021 0.000 0.890 85 L CB -0.106 41.927 42.059 -0.042 0.000 1.103 85 L HN 0.259 nan 8.230 nan 0.000 0.468 86 G N 0.981 109.781 108.800 -0.000 0.000 2.325 86 G HA2 -0.248 3.712 3.960 0.000 0.000 0.274 86 G HA3 -0.248 3.712 3.960 0.000 0.000 0.274 86 G C -0.037 174.854 174.900 -0.016 0.000 0.921 86 G CA 0.528 45.623 45.100 -0.008 0.000 1.340 86 G HN 0.267 nan 8.290 nan 0.000 0.447 87 L N -0.837 120.366 121.223 -0.033 0.000 2.242 87 L HA 0.806 5.146 4.340 0.000 0.000 0.261 87 L C 1.317 178.170 176.870 -0.028 0.000 1.052 87 L CA -1.524 53.299 54.840 -0.029 0.000 0.972 87 L CB 0.768 42.804 42.059 -0.037 0.000 1.562 87 L HN 0.298 nan 8.230 nan 0.000 0.509 88 R N 1.538 122.031 120.500 -0.011 0.000 3.264 88 R HA -0.160 4.180 4.340 0.000 0.000 0.251 88 R C -0.626 175.679 176.300 0.007 0.000 0.971 88 R CA 0.300 56.404 56.100 0.007 0.000 0.658 88 R CB -1.324 28.977 30.300 0.003 0.000 1.095 88 R HN 0.626 nan 8.270 nan 0.000 0.443 89 R N 0.000 120.504 120.500 0.007 0.000 2.786 89 R HA 0.000 4.340 4.340 0.000 0.000 0.208 89 R CA 0.000 56.104 56.100 0.007 0.000 0.921 89 R CB 0.000 30.306 30.300 0.011 0.000 0.687 89 R HN 0.000 nan 8.270 nan 0.000 0.535