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 1xmq_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.299 176.300 -0.002 0.000 0.893 8 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 8 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 9 N N 2.936 121.634 118.700 -0.004 0.000 2.882 9 N HA -0.182 4.558 4.740 0.000 0.000 0.310 9 N C -0.762 174.747 175.510 -0.001 0.000 1.127 9 N CA 0.644 53.692 53.050 -0.004 0.000 0.773 9 N CB -0.179 38.305 38.487 -0.005 0.000 1.007 9 N HN 0.186 nan 8.380 nan 0.000 0.594 10 L N 2.151 123.375 121.223 0.001 0.000 2.385 10 L HA 0.136 4.476 4.340 0.000 0.000 0.285 10 L C 1.330 178.204 176.870 0.007 0.000 1.125 10 L CA 0.165 55.008 54.840 0.005 0.000 0.890 10 L CB 0.140 42.203 42.059 0.008 0.000 1.251 10 L HN 0.337 nan 8.230 nan 0.000 0.445 11 S N 3.554 119.258 115.700 0.006 0.000 2.448 11 S HA -0.223 4.247 4.470 0.000 0.000 0.247 11 S C 1.335 175.942 174.600 0.013 0.000 1.033 11 S CA 1.445 59.649 58.200 0.007 0.000 1.003 11 S CB -0.383 62.820 63.200 0.006 0.000 0.786 11 S HN 0.877 nan 8.310 nan 0.000 0.495 12 A N 0.379 123.208 122.820 0.015 0.000 3.004 12 A HA 0.392 4.712 4.320 0.000 0.000 0.252 12 A C 0.770 178.374 177.584 0.033 0.000 1.802 12 A CA 0.057 52.108 52.037 0.022 0.000 1.424 12 A CB -0.538 18.473 19.000 0.019 0.000 1.005 12 A HN 0.367 nan 8.150 nan 0.000 0.631 13 L N -0.510 120.735 121.223 0.036 0.000 2.672 13 L HA 0.212 4.552 4.340 0.000 0.000 0.236 13 L C 2.077 178.992 176.870 0.075 0.000 1.092 13 L CA 0.639 55.508 54.840 0.049 0.000 0.887 13 L CB -0.242 41.823 42.059 0.009 0.000 1.168 13 L HN 0.539 nan 8.230 nan 0.000 0.502 14 K N 0.388 120.817 120.400 0.048 0.000 2.074 14 K HA -0.195 4.125 4.320 0.000 0.000 0.209 14 K C 2.225 178.858 176.600 0.055 0.000 1.048 14 K CA 1.307 57.621 56.287 0.045 0.000 0.926 14 K CB 0.091 32.607 32.500 0.027 0.000 0.713 14 K HN 0.083 nan 8.250 nan 0.000 0.444 15 R N 0.011 120.542 120.500 0.052 0.000 2.127 15 R HA -0.151 4.189 4.340 0.000 0.000 0.238 15 R C 2.305 178.631 176.300 0.044 0.000 1.134 15 R CA 1.247 57.368 56.100 0.036 0.000 0.975 15 R CB -0.836 29.480 30.300 0.027 0.000 0.865 15 R HN 0.514 nan 8.270 nan 0.000 0.447 16 H N 1.210 120.279 119.070 -0.000 0.000 2.276 16 H HA 0.008 4.564 4.556 0.000 0.000 0.301 16 H C 1.922 177.250 175.328 -0.001 0.000 1.073 16 H CA 1.585 57.633 56.048 -0.000 0.000 1.311 16 H CB 0.182 29.944 29.762 -0.000 0.000 1.379 16 H HN 0.055 nan 8.280 nan 0.000 0.494 17 R N 0.294 120.928 120.500 0.224 0.000 2.112 17 R HA -0.212 4.128 4.340 0.000 0.000 0.242 17 R C 2.690 179.029 176.300 0.065 0.000 1.137 17 R CA 2.252 58.434 56.100 0.138 0.000 0.944 17 R CB -0.276 30.069 30.300 0.075 0.000 0.857 17 R HN 0.551 nan 8.270 nan 0.000 0.435 18 Q N 0.043 119.864 119.800 0.036 0.000 2.084 18 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 18 Q C 2.358 178.348 176.000 -0.017 0.000 0.978 18 Q CA 1.925 57.733 55.803 0.007 0.000 0.844 18 Q CB -0.189 28.551 28.738 0.004 0.000 0.898 18 Q HN 0.431 nan 8.270 nan 0.000 0.426 19 S N 1.140 116.812 115.700 -0.047 0.000 2.365 19 S HA -0.187 4.283 4.470 0.000 0.000 0.225 19 S C 2.009 176.562 174.600 -0.078 0.000 1.039 19 S CA 1.136 59.284 58.200 -0.087 0.000 1.033 19 S CB -0.730 62.368 63.200 -0.169 0.000 0.887 19 S HN 0.320 nan 8.310 nan 0.000 0.447 20 L N 1.172 122.353 121.223 -0.071 0.000 2.042 20 L HA -0.146 4.194 4.340 0.000 0.000 0.210 20 L C 2.883 179.746 176.870 -0.012 0.000 1.076 20 L CA 1.828 56.650 54.840 -0.030 0.000 0.749 20 L CB -0.626 41.452 42.059 0.031 0.000 0.893 20 L HN 0.364 nan 8.230 nan 0.000 0.432 21 K N 0.024 120.422 120.400 -0.004 0.000 2.002 21 K HA -0.160 4.160 4.320 0.000 0.000 0.209 21 K C 2.257 178.849 176.600 -0.013 0.000 1.048 21 K CA 1.297 57.581 56.287 -0.004 0.000 0.930 21 K CB -0.217 32.283 32.500 -0.000 0.000 0.714 21 K HN 0.216 nan 8.250 nan 0.000 0.438 22 R N 0.781 121.269 120.500 -0.020 0.000 2.103 22 R HA -0.174 4.166 4.340 0.000 0.000 0.242 22 R C 2.484 178.768 176.300 -0.026 0.000 1.142 22 R CA 1.703 57.788 56.100 -0.025 0.000 0.960 22 R CB -0.291 29.991 30.300 -0.030 0.000 0.858 22 R HN 0.195 nan 8.270 nan 0.000 0.439 23 R N 0.847 121.329 120.500 -0.030 0.000 2.113 23 R HA -0.201 4.139 4.340 0.000 0.000 0.231 23 R C 2.209 178.498 176.300 -0.018 0.000 1.129 23 R CA 1.882 57.966 56.100 -0.028 0.000 0.915 23 R CB -0.655 29.625 30.300 -0.033 0.000 0.837 23 R HN 0.162 nan 8.270 nan 0.000 0.430 24 L N 1.460 122.675 121.223 -0.014 0.000 2.051 24 L HA -0.221 4.119 4.340 0.000 0.000 0.214 24 L C 2.470 179.334 176.870 -0.011 0.000 1.076 24 L CA 2.155 56.990 54.840 -0.009 0.000 0.758 24 L CB -0.775 41.281 42.059 -0.004 0.000 0.890 24 L HN 0.272 nan 8.230 nan 0.000 0.433 25 R N -0.524 119.968 120.500 -0.014 0.000 2.073 25 R HA -0.158 4.182 4.340 0.000 0.000 0.234 25 R C 2.193 178.482 176.300 -0.018 0.000 1.134 25 R CA 1.726 57.816 56.100 -0.016 0.000 0.952 25 R CB -0.272 30.017 30.300 -0.019 0.000 0.850 25 R HN 0.492 nan 8.270 nan 0.000 0.433 26 N N 0.690 119.378 118.700 -0.020 0.000 2.084 26 N HA -0.211 4.529 4.740 0.000 0.000 0.190 26 N C 1.517 177.019 175.510 -0.014 0.000 1.030 26 N CA 1.435 54.473 53.050 -0.020 0.000 0.849 26 N CB -0.265 38.210 38.487 -0.020 0.000 1.012 26 N HN 0.264 nan 8.380 nan 0.000 0.423 27 K N 0.961 121.354 120.400 -0.012 0.000 2.044 27 K HA -0.138 4.182 4.320 0.000 0.000 0.210 27 K C 1.961 178.556 176.600 -0.007 0.000 1.049 27 K CA 1.574 57.856 56.287 -0.008 0.000 0.927 27 K CB -0.134 32.362 32.500 -0.007 0.000 0.713 27 K HN 0.124 nan 8.250 nan 0.000 0.443 28 A N 1.388 124.203 122.820 -0.008 0.000 1.883 28 A HA -0.204 4.116 4.320 0.000 0.000 0.217 28 A C 1.935 179.514 177.584 -0.007 0.000 1.186 28 A CA 1.877 53.910 52.037 -0.007 0.000 0.624 28 A CB -0.431 18.565 19.000 -0.007 0.000 0.822 28 A HN 0.337 nan 8.150 nan 0.000 0.444 29 K N -0.216 120.178 120.400 -0.010 0.000 2.026 29 K HA -0.141 4.179 4.320 0.000 0.000 0.208 29 K C 2.111 178.708 176.600 -0.006 0.000 1.048 29 K CA 1.639 57.921 56.287 -0.009 0.000 0.929 29 K CB -0.241 32.251 32.500 -0.014 0.000 0.713 29 K HN 0.412 nan 8.250 nan 0.000 0.439 30 K N 0.727 121.124 120.400 -0.006 0.000 2.097 30 K HA -0.075 4.245 4.320 0.000 0.000 0.206 30 K C 2.325 178.924 176.600 -0.002 0.000 1.049 30 K CA 1.386 57.671 56.287 -0.002 0.000 0.933 30 K CB -0.042 32.457 32.500 -0.002 0.000 0.717 30 K HN 0.035 nan 8.250 nan 0.000 0.442 31 S N 1.183 116.881 115.700 -0.002 0.000 2.359 31 S HA -0.211 4.259 4.470 0.000 0.000 0.224 31 S C 2.190 176.790 174.600 -0.001 0.000 1.035 31 S CA 1.446 59.645 58.200 -0.002 0.000 1.018 31 S CB -0.325 62.873 63.200 -0.002 0.000 0.876 31 S HN 0.455 nan 8.310 nan 0.000 0.448 32 A N 1.494 124.312 122.820 -0.002 0.000 1.933 32 A HA -0.029 4.291 4.320 0.000 0.000 0.218 32 A C 2.090 179.674 177.584 -0.001 0.000 1.175 32 A CA 1.179 53.215 52.037 -0.002 0.000 0.628 32 A CB -0.769 18.230 19.000 -0.002 0.000 0.814 32 A HN 0.490 nan 8.150 nan 0.000 0.444 33 I N -0.335 120.234 120.570 -0.000 0.000 2.163 33 I HA -0.333 3.837 4.170 0.000 0.000 0.243 33 I C 2.483 178.601 176.117 0.001 0.000 1.085 33 I CA 1.901 63.201 61.300 0.001 0.000 1.347 33 I CB -0.454 37.547 38.000 0.002 0.000 1.044 33 I HN 0.322 nan 8.210 nan 0.000 0.408 34 K N 0.509 120.909 120.400 0.001 0.000 1.991 34 K HA -0.152 4.168 4.320 0.000 0.000 0.212 34 K C 2.124 178.724 176.600 0.001 0.000 1.049 34 K CA 2.154 58.442 56.287 0.001 0.000 0.932 34 K CB -0.603 31.898 32.500 0.001 0.000 0.717 34 K HN 0.291 nan 8.250 nan 0.000 0.441 35 T N 2.326 116.880 114.554 0.000 0.000 2.653 35 T HA -0.174 4.176 4.350 0.000 0.000 0.268 35 T C 1.896 176.596 174.700 0.000 0.000 1.035 35 T CA 1.378 63.478 62.100 0.000 0.000 1.154 35 T CB -0.299 68.569 68.868 -0.000 0.000 0.862 35 T HN 0.125 nan 8.240 nan 0.000 0.441 36 L N 0.550 121.774 121.223 0.000 0.000 2.093 36 L HA -0.068 4.272 4.340 0.000 0.000 0.208 36 L C 2.910 179.781 176.870 0.001 0.000 1.085 36 L CA 0.812 55.653 54.840 0.001 0.000 0.755 36 L CB -0.605 41.454 42.059 0.001 0.000 0.904 36 L HN 0.246 nan 8.230 nan 0.000 0.435 37 S N 0.149 115.850 115.700 0.001 0.000 2.351 37 S HA -0.206 4.264 4.470 0.000 0.000 0.220 37 S C 1.899 176.500 174.600 0.001 0.000 1.035 37 S CA 1.431 59.632 58.200 0.002 0.000 1.031 37 S CB -0.125 63.076 63.200 0.002 0.000 0.928 37 S HN 0.350 nan 8.310 nan 0.000 0.433 38 K N 1.296 121.697 120.400 0.001 0.000 1.987 38 K HA -0.155 4.165 4.320 0.000 0.000 0.216 38 K C 2.230 178.830 176.600 0.001 0.000 1.051 38 K CA 1.124 57.412 56.287 0.001 0.000 0.942 38 K CB -0.307 32.194 32.500 0.001 0.000 0.722 38 K HN 0.056 nan 8.250 nan 0.000 0.444 39 K N 0.495 120.896 120.400 0.001 0.000 2.081 39 K HA -0.298 4.022 4.320 0.000 0.000 0.222 39 K C 2.159 178.760 176.600 0.001 0.000 1.055 39 K CA 2.245 58.532 56.287 0.001 0.000 0.954 39 K CB -0.596 31.905 32.500 0.001 0.000 0.732 39 K HN 0.305 nan 8.250 nan 0.000 0.458 40 A N 0.624 123.444 122.820 0.001 0.000 1.877 40 A HA -0.136 4.184 4.320 0.000 0.000 0.216 40 A C 2.537 180.122 177.584 0.001 0.000 1.186 40 A CA 1.901 53.939 52.037 0.001 0.000 0.620 40 A CB -0.700 18.301 19.000 0.001 0.000 0.822 40 A HN 0.207 nan 8.150 nan 0.000 0.443 41 I N -0.108 120.462 120.570 0.001 0.000 2.423 41 I HA -0.220 3.950 4.170 0.000 0.000 0.254 41 I C 2.801 178.919 176.117 0.001 0.000 1.151 41 I CA 1.672 62.972 61.300 0.001 0.000 1.421 41 I CB -1.300 36.701 38.000 0.001 0.000 1.079 41 I HN 0.515 nan 8.210 nan 0.000 0.431 42 Q N 0.273 120.073 119.800 0.001 0.000 1.941 42 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 42 Q C 2.391 178.391 176.000 0.001 0.000 0.982 42 Q CA 1.817 57.620 55.803 0.001 0.000 0.839 42 Q CB -0.646 28.093 28.738 0.001 0.000 0.904 42 Q HN 0.599 nan 8.270 nan 0.000 0.427 43 L N 0.328 121.552 121.223 0.001 0.000 2.189 43 L HA -0.213 4.127 4.340 0.000 0.000 0.214 43 L C 2.426 179.296 176.870 0.001 0.000 1.097 43 L CA 1.089 55.929 54.840 0.001 0.000 0.764 43 L CB -0.720 41.339 42.059 0.001 0.000 0.900 43 L HN 0.130 nan 8.230 nan 0.000 0.436 44 A N -0.260 122.560 122.820 0.001 0.000 1.855 44 A HA -0.245 4.075 4.320 0.000 0.000 0.215 44 A C 2.118 179.702 177.584 0.001 0.000 1.191 44 A CA 1.202 53.239 52.037 0.001 0.000 0.613 44 A CB -0.531 18.470 19.000 0.001 0.000 0.829 44 A HN 0.461 nan 8.150 nan 0.000 0.442 45 Q N -0.230 119.571 119.800 0.001 0.000 2.362 45 Q HA -0.009 4.331 4.340 0.000 0.000 0.210 45 Q C -0.017 175.983 176.000 0.000 0.000 0.924 45 Q CA 0.562 56.365 55.803 0.000 0.000 0.982 45 Q CB -0.209 28.529 28.738 0.001 0.000 1.028 45 Q HN 0.762 nan 8.270 nan 0.000 0.482 46 E N -2.431 117.770 120.200 0.000 0.000 2.671 46 E HA 0.129 4.479 4.350 0.000 0.000 0.204 46 E C 0.588 177.188 176.600 0.000 0.000 0.940 46 E CA 0.303 56.703 56.400 0.000 0.000 1.328 46 E CB 1.171 30.871 29.700 0.000 0.000 1.214 46 E HN 0.469 nan 8.360 nan 0.000 0.624 47 G N 2.367 111.167 108.800 0.000 0.000 2.267 47 G HA2 -0.350 3.610 3.960 0.000 0.000 0.257 47 G HA3 -0.350 3.610 3.960 0.000 0.000 0.257 47 G C 0.425 175.326 174.900 0.000 0.000 0.998 47 G CA 0.312 45.412 45.100 0.000 0.000 0.620 47 G HN 0.132 nan 8.290 nan 0.000 0.529 48 K N 1.556 121.956 120.400 0.000 0.000 2.086 48 K HA 0.429 4.749 4.320 0.000 0.000 0.215 48 K C 1.933 178.534 176.600 0.000 0.000 1.207 48 K CA 0.189 56.476 56.287 0.000 0.000 1.206 48 K CB 0.105 32.605 32.500 0.000 0.000 1.253 48 K HN 0.501 nan 8.250 nan 0.000 0.234 49 A N 2.424 125.245 122.820 0.000 0.000 1.873 49 A HA -0.277 4.043 4.320 0.000 0.000 0.218 49 A C 2.153 179.738 177.584 0.001 0.000 1.193 49 A CA 1.784 53.821 52.037 0.000 0.000 0.629 49 A CB -0.275 18.726 19.000 0.000 0.000 0.826 49 A HN 0.749 nan 8.150 nan 0.000 0.447 50 E N 0.015 120.215 120.200 0.000 0.000 2.021 50 E HA -0.274 4.076 4.350 0.000 0.000 0.200 50 E C 2.014 178.614 176.600 0.001 0.000 1.015 50 E CA 1.706 58.106 56.400 0.000 0.000 0.824 50 E CB -0.260 29.441 29.700 0.000 0.000 0.762 50 E HN 0.844 nan 8.360 nan 0.000 0.454 51 E N -0.224 119.976 120.200 0.000 0.000 2.418 51 E HA -0.077 4.273 4.350 0.000 0.000 0.197 51 E C 1.728 178.329 176.600 0.001 0.000 1.026 51 E CA 0.698 57.098 56.400 0.000 0.000 0.862 51 E CB 0.073 29.773 29.700 0.000 0.000 0.799 51 E HN 0.282 nan 8.360 nan 0.000 0.518 52 A N 1.724 124.544 122.820 0.001 0.000 1.898 52 A HA 0.022 4.342 4.320 0.000 0.000 0.214 52 A C 2.220 179.804 177.584 0.001 0.000 1.183 52 A CA 0.654 52.691 52.037 0.001 0.000 0.622 52 A CB -0.454 18.546 19.000 0.001 0.000 0.824 52 A HN 0.237 nan 8.150 nan 0.000 0.444 53 L N -0.560 120.663 121.223 0.001 0.000 2.072 53 L HA -0.167 4.173 4.340 0.000 0.000 0.205 53 L C 2.489 179.360 176.870 0.001 0.000 1.079 53 L CA 1.454 56.295 54.840 0.001 0.000 0.752 53 L CB -0.558 41.502 42.059 0.001 0.000 0.906 53 L HN 0.327 nan 8.230 nan 0.000 0.436 54 K N 0.572 120.973 120.400 0.001 0.000 2.032 54 K HA -0.253 4.067 4.320 0.000 0.000 0.218 54 K C 2.016 178.617 176.600 0.001 0.000 1.054 54 K CA 1.900 58.188 56.287 0.001 0.000 0.941 54 K CB -0.430 32.071 32.500 0.001 0.000 0.720 54 K HN 0.238 nan 8.250 nan 0.000 0.449 55 I N 0.834 121.405 120.570 0.001 0.000 2.226 55 I HA -0.282 3.888 4.170 0.000 0.000 0.245 55 I C 2.701 178.818 176.117 0.001 0.000 1.100 55 I CA 0.912 62.213 61.300 0.001 0.000 1.374 55 I CB -0.267 37.733 38.000 0.001 0.000 1.057 55 I HN 0.329 nan 8.210 nan 0.000 0.413 56 M N 0.787 120.388 119.600 0.001 0.000 2.144 56 M HA -0.295 4.185 4.480 0.000 0.000 0.260 56 M C 2.432 178.733 176.300 0.002 0.000 1.067 56 M CA 1.922 57.222 55.300 0.002 0.000 1.095 56 M CB -0.400 32.201 32.600 0.001 0.000 1.365 56 M HN 0.124 nan 8.290 nan 0.000 0.406 57 R N 0.137 120.638 120.500 0.002 0.000 2.096 57 R HA -0.135 4.205 4.340 0.000 0.000 0.235 57 R C 2.103 178.404 176.300 0.002 0.000 1.127 57 R CA 1.732 57.833 56.100 0.002 0.000 0.968 57 R CB 0.037 30.338 30.300 0.002 0.000 0.861 57 R HN 0.424 nan 8.270 nan 0.000 0.440 58 K N -0.318 120.083 120.400 0.001 0.000 2.001 58 K HA -0.051 4.269 4.320 0.000 0.000 0.208 58 K C 2.156 178.757 176.600 0.002 0.000 1.048 58 K CA 1.250 57.537 56.287 0.001 0.000 0.932 58 K CB -0.250 32.250 32.500 0.001 0.000 0.715 58 K HN 0.152 nan 8.250 nan 0.000 0.437 59 A N 1.968 124.790 122.820 0.002 0.000 1.884 59 A HA -0.334 3.986 4.320 0.000 0.000 0.219 59 A C 2.155 179.741 177.584 0.003 0.000 1.197 59 A CA 2.190 54.228 52.037 0.002 0.000 0.637 59 A CB -0.794 18.207 19.000 0.002 0.000 0.827 59 A HN 0.473 nan 8.150 nan 0.000 0.450 60 E N -0.542 119.660 120.200 0.004 0.000 2.048 60 E HA -0.250 4.101 4.350 0.000 0.000 0.202 60 E C 2.280 178.883 176.600 0.005 0.000 1.021 60 E CA 1.745 58.148 56.400 0.005 0.000 0.825 60 E CB -0.284 29.419 29.700 0.004 0.000 0.756 60 E HN 0.595 nan 8.360 nan 0.000 0.454 61 S N 0.095 115.798 115.700 0.004 0.000 2.377 61 S HA -0.231 4.239 4.470 0.000 0.000 0.224 61 S C 2.104 176.706 174.600 0.004 0.000 1.042 61 S CA 1.804 60.007 58.200 0.004 0.000 1.086 61 S CB -0.604 62.598 63.200 0.002 0.000 0.995 61 S HN 0.380 nan 8.310 nan 0.000 0.428 62 L N 0.816 122.041 121.223 0.002 0.000 2.021 62 L HA -0.195 4.145 4.340 0.000 0.000 0.215 62 L C 2.518 179.390 176.870 0.003 0.000 1.074 62 L CA 1.910 56.751 54.840 0.001 0.000 0.760 62 L CB -0.707 41.353 42.059 0.000 0.000 0.889 62 L HN 0.447 nan 8.230 nan 0.000 0.433 63 I N -0.524 120.050 120.570 0.006 0.000 2.099 63 I HA -0.346 3.824 4.170 0.000 0.000 0.239 63 I C 2.314 178.441 176.117 0.016 0.000 1.066 63 I CA 1.524 62.831 61.300 0.011 0.000 1.324 63 I CB -0.554 37.453 38.000 0.011 0.000 1.037 63 I HN 0.319 nan 8.210 nan 0.000 0.401 64 D N 1.071 121.480 120.400 0.016 0.000 2.116 64 D HA -0.213 4.427 4.640 0.000 0.000 0.193 64 D C 2.183 178.496 176.300 0.021 0.000 0.998 64 D CA 1.536 55.549 54.000 0.022 0.000 0.836 64 D CB -0.128 40.682 40.800 0.017 0.000 0.951 64 D HN 0.351 nan 8.370 nan 0.000 0.449 65 K N 0.515 120.921 120.400 0.009 0.000 2.063 65 K HA -0.109 4.211 4.320 0.000 0.000 0.208 65 K C 2.184 178.779 176.600 -0.009 0.000 1.048 65 K CA 1.068 57.355 56.287 0.000 0.000 0.928 65 K CB -0.089 32.409 32.500 -0.004 0.000 0.713 65 K HN 0.022 nan 8.250 nan 0.000 0.442 66 A N 1.387 124.204 122.820 -0.005 0.000 1.933 66 A HA -0.110 4.210 4.320 0.000 0.000 0.218 66 A C 2.225 179.798 177.584 -0.017 0.000 1.175 66 A CA 1.834 53.861 52.037 -0.015 0.000 0.628 66 A CB -0.542 18.456 19.000 -0.003 0.000 0.814 66 A HN 0.341 nan 8.150 nan 0.000 0.444 67 A N -1.205 121.635 122.820 0.032 0.000 2.235 67 A HA 0.124 4.444 4.320 0.000 0.000 0.208 67 A C 1.834 179.498 177.584 0.133 0.000 1.172 67 A CA 1.646 53.759 52.037 0.126 0.000 0.786 67 A CB -0.296 18.790 19.000 0.142 0.000 0.804 67 A HN 0.402 nan 8.150 nan 0.000 0.479 68 K N 0.433 120.832 120.400 -0.001 0.000 1.984 68 K HA 0.059 4.379 4.320 0.000 0.000 0.209 68 K C 1.526 178.020 176.600 -0.176 0.000 1.046 68 K CA 1.514 57.790 56.287 -0.018 0.000 0.934 68 K CB -0.783 31.704 32.500 -0.022 0.000 0.717 68 K HN 0.347 nan 8.250 nan 0.000 0.438 69 G N -1.056 107.590 108.800 -0.256 0.000 2.873 69 G HA2 0.061 4.021 3.960 0.000 0.000 0.170 69 G HA3 0.061 4.021 3.960 0.000 0.000 0.170 69 G C -0.057 174.378 174.900 -0.774 0.000 1.608 69 G CA 0.290 45.180 45.100 -0.349 0.000 1.084 69 G HN 0.352 nan 8.290 nan 0.000 0.563 70 S N -1.431 113.997 115.700 -0.454 0.000 2.661 70 S HA 0.296 4.766 4.470 0.000 0.000 0.245 70 S C 1.028 175.553 174.600 -0.125 0.000 1.117 70 S CA 0.322 58.306 58.200 -0.360 0.000 1.091 70 S CB 0.642 63.771 63.200 -0.119 0.000 0.887 70 S HN 0.317 nan 8.310 nan 0.000 0.491 71 T N 2.141 116.624 114.554 -0.119 0.000 2.671 71 T HA 0.213 4.563 4.350 0.000 0.000 0.250 71 T C 1.529 176.231 174.700 0.002 0.000 1.068 71 T CA 0.776 62.849 62.100 -0.045 0.000 1.177 71 T CB -0.267 68.575 68.868 -0.043 0.000 0.876 71 T HN 0.293 nan 8.240 nan 0.000 0.405 72 L N -0.984 120.252 121.223 0.021 0.000 2.121 72 L HA 0.196 4.536 4.340 0.000 0.000 0.200 72 L C 0.472 177.424 176.870 0.137 0.000 1.132 72 L CA 0.403 55.277 54.840 0.057 0.000 0.782 72 L CB -0.234 41.856 42.059 0.051 0.000 0.940 72 L HN 0.469 nan 8.230 nan 0.000 0.458 73 H N 0.909 119.977 119.070 -0.004 0.000 4.119 73 H HA -0.147 4.409 4.556 0.000 0.000 0.268 73 H C -0.211 175.114 175.328 -0.003 0.000 0.633 73 H CA 0.342 56.388 56.048 -0.004 0.000 0.755 73 H CB -0.030 29.729 29.762 -0.004 0.000 1.211 73 H HN 0.396 nan 8.280 nan 0.000 0.305 74 K N 0.743 121.110 120.400 -0.055 0.000 7.748 74 K HA -0.136 4.184 4.320 0.000 0.000 0.309 74 K C 0.612 177.192 176.600 -0.034 0.000 1.619 74 K CA 0.351 56.581 56.287 -0.095 0.000 0.957 74 K CB -1.421 31.037 32.500 -0.071 0.000 0.796 74 K HN 0.575 nan 8.250 nan 0.000 0.408 75 N N 0.916 119.599 118.700 -0.028 0.000 2.353 75 N HA 0.125 4.865 4.740 0.000 0.000 0.185 75 N C 1.325 176.833 175.510 -0.003 0.000 1.098 75 N CA 0.981 54.022 53.050 -0.015 0.000 0.872 75 N CB 0.056 38.533 38.487 -0.018 0.000 0.970 75 N HN 0.491 nan 8.380 nan 0.000 0.467 76 A N 1.466 124.288 122.820 0.004 0.000 1.877 76 A HA 0.036 4.356 4.320 0.000 0.000 0.216 76 A C 2.408 180.001 177.584 0.016 0.000 1.186 76 A CA 1.791 53.835 52.037 0.012 0.000 0.620 76 A CB -0.838 18.176 19.000 0.022 0.000 0.822 76 A HN 0.282 nan 8.150 nan 0.000 0.443 77 A N 0.020 122.854 122.820 0.024 0.000 1.873 77 A HA 0.059 4.379 4.320 0.000 0.000 0.218 77 A C 2.556 180.148 177.584 0.014 0.000 1.193 77 A CA 2.586 54.637 52.037 0.024 0.000 0.629 77 A CB -1.243 17.779 19.000 0.036 0.000 0.826 77 A HN 1.196 nan 8.150 nan 0.000 0.447 78 A N -0.425 122.400 122.820 0.010 0.000 1.940 78 A HA -0.211 4.109 4.320 0.000 0.000 0.219 78 A C 2.253 179.839 177.584 0.004 0.000 1.176 78 A CA 1.671 53.711 52.037 0.005 0.000 0.631 78 A CB -0.518 18.482 19.000 0.000 0.000 0.814 78 A HN 0.586 nan 8.150 nan 0.000 0.446 79 R N -0.821 119.681 120.500 0.004 0.000 2.082 79 R HA -0.128 4.212 4.340 0.000 0.000 0.234 79 R C 2.443 178.745 176.300 0.004 0.000 1.136 79 R CA 1.360 57.462 56.100 0.003 0.000 0.935 79 R CB -0.461 29.841 30.300 0.003 0.000 0.842 79 R HN 0.453 nan 8.270 nan 0.000 0.430 80 R N 1.440 121.943 120.500 0.006 0.000 2.179 80 R HA -0.224 4.116 4.340 0.000 0.000 0.238 80 R C 2.172 178.476 176.300 0.005 0.000 1.119 80 R CA 1.882 57.985 56.100 0.006 0.000 0.915 80 R CB -0.808 29.497 30.300 0.009 0.000 0.870 80 R HN 0.313 nan 8.270 nan 0.000 0.432 81 K N 0.472 120.875 120.400 0.006 0.000 2.015 81 K HA -0.183 4.137 4.320 0.000 0.000 0.216 81 K C 2.388 178.990 176.600 0.003 0.000 1.052 81 K CA 1.942 58.232 56.287 0.005 0.000 0.937 81 K CB -0.435 32.068 32.500 0.006 0.000 0.719 81 K HN 0.150 nan 8.250 nan 0.000 0.446 82 S N 0.764 116.465 115.700 0.003 0.000 2.377 82 S HA -0.227 4.243 4.470 0.000 0.000 0.224 82 S C 1.948 176.549 174.600 0.002 0.000 1.042 82 S CA 1.658 59.859 58.200 0.002 0.000 1.086 82 S CB -0.188 63.013 63.200 0.001 0.000 0.995 82 S HN 0.236 nan 8.310 nan 0.000 0.428 83 R N 0.190 120.691 120.500 0.002 0.000 2.170 83 R HA -0.040 4.300 4.340 0.000 0.000 0.242 83 R C 2.357 178.658 176.300 0.002 0.000 1.145 83 R CA 1.410 57.511 56.100 0.002 0.000 0.984 83 R CB -0.381 29.920 30.300 0.002 0.000 0.869 83 R HN 0.453 nan 8.270 nan 0.000 0.455 84 L N -0.114 121.110 121.223 0.002 0.000 2.071 84 L HA -0.046 4.294 4.340 0.000 0.000 0.201 84 L C 2.090 178.961 176.870 0.002 0.000 1.076 84 L CA 1.074 55.915 54.840 0.002 0.000 0.755 84 L CB -0.032 42.029 42.059 0.003 0.000 0.915 84 L HN 0.221 nan 8.230 nan 0.000 0.445 85 M N -0.912 118.689 119.600 0.002 0.000 2.629 85 M HA -0.196 4.284 4.480 0.000 0.000 0.257 85 M C 1.894 178.195 176.300 0.001 0.000 1.071 85 M CA 0.895 56.196 55.300 0.002 0.000 1.077 85 M CB -0.189 32.412 32.600 0.002 0.000 1.423 85 M HN 0.143 nan 8.290 nan 0.000 0.508 86 R N 0.974 121.474 120.500 0.001 0.000 2.036 86 R HA 0.038 4.378 4.340 0.000 0.000 0.216 86 R C 1.817 178.118 176.300 0.001 0.000 1.241 86 R CA 1.546 57.646 56.100 0.001 0.000 0.964 86 R CB -0.301 29.999 30.300 0.001 0.000 0.828 86 R HN 0.079 nan 8.270 nan 0.000 0.468 87 K N -0.259 120.141 120.400 0.001 0.000 2.052 87 K HA -0.214 4.106 4.320 0.000 0.000 0.215 87 K C 1.960 178.561 176.600 0.001 0.000 1.053 87 K CA 2.090 58.378 56.287 0.001 0.000 0.934 87 K CB -0.688 31.813 32.500 0.001 0.000 0.717 87 K HN 0.019 nan 8.250 nan 0.000 0.450 88 V N 1.170 121.084 119.914 0.001 0.000 2.324 88 V HA -0.291 3.829 4.120 0.000 0.000 0.250 88 V C 2.460 178.554 176.094 0.001 0.000 1.060 88 V CA 1.974 64.275 62.300 0.001 0.000 1.042 88 V CB -0.513 31.310 31.823 0.001 0.000 0.650 88 V HN 0.334 nan 8.190 nan 0.000 0.450 89 R N -0.608 119.893 120.500 0.001 0.000 2.090 89 R HA -0.132 4.208 4.340 0.000 0.000 0.228 89 R C 2.380 178.681 176.300 0.001 0.000 1.110 89 R CA 1.372 57.472 56.100 0.001 0.000 0.973 89 R CB -0.078 30.222 30.300 0.001 0.000 0.869 89 R HN 0.629 nan 8.270 nan 0.000 0.440 90 Q N -0.086 119.714 119.800 0.001 0.000 2.187 90 Q HA -0.066 4.274 4.340 0.000 0.000 0.199 90 Q C 2.053 178.053 176.000 0.000 0.000 0.957 90 Q CA 0.877 56.680 55.803 0.000 0.000 0.857 90 Q CB 0.164 28.902 28.738 0.000 0.000 0.929 90 Q HN 0.358 nan 8.270 nan 0.000 0.453 91 L N 0.295 121.519 121.223 0.001 0.000 2.313 91 L HA -0.046 4.294 4.340 0.000 0.000 0.214 91 L C 1.705 178.575 176.870 0.000 0.000 1.119 91 L CA 0.395 55.236 54.840 0.000 0.000 0.809 91 L CB 0.037 42.096 42.059 0.001 0.000 0.933 91 L HN 0.217 nan 8.230 nan 0.000 0.449 92 L N -0.182 121.042 121.223 0.000 0.000 2.675 92 L HA -0.003 4.337 4.340 0.000 0.000 0.239 92 L C 0.530 177.400 176.870 0.000 0.000 1.151 92 L CA 0.099 54.939 54.840 0.000 0.000 0.905 92 L CB -0.138 41.922 42.059 0.000 0.000 1.057 92 L HN 0.141 nan 8.230 nan 0.000 0.435 93 E N 1.342 121.542 120.200 0.000 0.000 2.122 93 E HA 0.311 4.661 4.350 0.000 0.000 0.288 93 E C 0.430 177.030 176.600 0.000 0.000 1.260 93 E CA 0.000 56.401 56.400 0.000 0.000 1.344 93 E CB 0.836 30.537 29.700 0.000 0.000 1.337 93 E HN 0.213 nan 8.360 nan 0.000 0.484 94 A N 0.186 123.006 122.820 0.000 0.000 2.639 94 A HA 0.531 4.851 4.320 0.000 0.000 0.221 94 A C 0.880 178.464 177.584 0.000 0.000 0.879 94 A CA 0.229 52.266 52.037 0.000 0.000 1.189 94 A CB 0.014 19.014 19.000 0.000 0.000 1.231 94 A HN 0.357 nan 8.150 nan 0.000 0.457 95 A N -1.540 121.280 122.820 0.000 0.000 3.410 95 A HA -0.131 4.189 4.320 0.000 0.000 0.253 95 A C 2.511 180.095 177.584 0.000 0.000 1.178 95 A CA 1.939 53.976 52.037 0.000 0.000 1.334 95 A CB -2.207 16.793 19.000 0.000 0.000 1.097 95 A HN 2.115 nan 8.150 nan 0.000 0.921 96 G N -0.082 108.718 108.800 0.000 0.000 2.649 96 G HA2 0.272 4.232 3.960 0.000 0.000 0.220 96 G HA3 0.272 4.232 3.960 0.000 0.000 0.220 96 G C 1.445 176.346 174.900 0.000 0.000 1.189 96 G CA 2.685 47.785 45.100 0.000 0.000 0.777 96 G HN 2.701 nan 8.290 nan 0.000 0.602 97 A N -0.673 122.147 122.820 0.000 0.000 1.940 97 A HA 0.040 4.361 4.320 0.000 0.000 0.245 97 A C -1.445 176.139 177.584 0.000 0.000 1.356 97 A CA 0.396 52.434 52.037 0.000 0.000 0.699 97 A CB -1.792 17.208 19.000 0.000 0.000 1.180 97 A HN 0.648 nan 8.150 nan 0.000 0.272 98 P HA 0.027 nan 4.420 nan 0.000 0.235 98 P C 1.205 178.505 177.300 0.000 0.000 1.080 98 P CA 0.524 63.624 63.100 0.000 0.000 1.096 98 P CB 0.082 31.782 31.700 0.001 0.000 1.085 99 L N 4.215 125.438 121.223 0.000 0.000 1.882 99 L HA -0.166 4.174 4.340 0.000 0.000 0.222 99 L C 2.688 179.558 176.870 0.000 0.000 1.095 99 L CA 1.172 56.012 54.840 0.000 0.000 0.794 99 L CB -0.790 41.270 42.059 0.000 0.000 0.886 99 L HN 0.179 nan 8.230 nan 0.000 0.429 100 I N 0.319 120.889 120.570 0.001 0.000 2.479 100 I HA -0.252 3.918 4.170 0.000 0.000 0.258 100 I C 1.637 177.754 176.117 0.001 0.000 1.165 100 I CA 1.047 62.347 61.300 0.001 0.000 1.422 100 I CB -1.116 36.884 38.000 0.001 0.000 1.087 100 I HN 0.760 nan 8.210 nan 0.000 0.441 101 G N 1.049 109.849 108.800 0.001 0.000 2.352 101 G HA2 -0.333 3.627 3.960 0.000 0.000 0.295 101 G HA3 -0.333 3.627 3.960 0.000 0.000 0.295 101 G C 1.041 175.941 174.900 0.001 0.000 0.991 101 G CA 0.501 45.602 45.100 0.001 0.000 0.796 101 G HN 0.539 nan 8.290 nan 0.000 0.511 102 G N 0.444 109.245 108.800 0.001 0.000 2.838 102 G HA2 0.004 3.964 3.960 0.000 0.000 0.215 102 G HA3 0.004 3.964 3.960 0.000 0.000 0.215 102 G C 1.851 176.752 174.900 0.001 0.000 1.327 102 G CA 1.945 47.046 45.100 0.001 0.000 0.802 102 G HN 1.377 nan 8.290 nan 0.000 0.658 103 G N 0.600 109.400 108.800 0.001 0.000 2.414 103 G HA2 0.082 4.042 3.960 0.000 0.000 0.215 103 G HA3 0.082 4.042 3.960 0.000 0.000 0.215 103 G C 0.916 175.817 174.900 0.001 0.000 1.188 103 G CA 0.272 45.373 45.100 0.002 0.000 0.783 103 G HN 0.447 nan 8.290 nan 0.000 0.537 104 L N 1.929 123.152 121.223 0.001 0.000 2.525 104 L HA 0.166 4.506 4.340 0.000 0.000 0.278 104 L C 0.742 177.612 176.870 0.001 0.000 1.218 104 L CA -0.054 54.786 54.840 0.001 0.000 0.878 104 L CB 0.936 42.995 42.059 0.001 0.000 1.127 104 L HN 0.254 nan 8.230 nan 0.000 0.492 105 S N 1.820 117.520 115.700 0.001 0.000 3.334 105 S HA 0.531 5.001 4.470 0.000 0.000 0.188 105 S C 0.274 174.874 174.600 0.001 0.000 1.404 105 S CA -0.679 57.521 58.200 0.001 0.000 1.040 105 S CB 0.580 63.781 63.200 0.001 0.000 1.352 105 S HN 0.690 nan 8.310 nan 0.000 0.501 106 A N 0.000 122.820 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486