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 2xqd_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 0.000 176.300 176.300 0.001 0.000 0.893 8 R CA 0.000 56.100 56.100 0.001 0.000 0.921 8 R CB 0.000 30.301 30.300 0.002 0.000 0.687 9 N N 1.057 119.759 118.700 0.003 0.000 2.432 9 N HA 0.454 5.194 4.740 0.000 0.000 0.292 9 N C -0.934 174.579 175.510 0.004 0.000 1.193 9 N CA -0.476 52.576 53.050 0.004 0.000 0.878 9 N CB 1.909 40.401 38.487 0.008 0.000 1.252 9 N HN 0.032 nan 8.380 nan 0.000 0.520 10 L N -0.321 120.905 121.223 0.005 0.000 2.341 10 L HA 0.409 4.749 4.340 0.000 0.000 0.267 10 L C 0.455 177.331 176.870 0.010 0.000 1.009 10 L CA -0.360 54.483 54.840 0.006 0.000 0.819 10 L CB 1.961 44.022 42.059 0.002 0.000 1.323 10 L HN 0.504 nan 8.230 nan 0.000 0.425 11 S N 2.765 118.471 115.700 0.010 0.000 3.864 11 S HA 0.436 4.906 4.470 0.000 0.000 0.202 11 S C 0.613 175.222 174.600 0.016 0.000 1.402 11 S CA 0.390 58.598 58.200 0.014 0.000 1.072 11 S CB -0.880 62.326 63.200 0.010 0.000 1.383 11 S HN 0.825 nan 8.310 nan 0.000 0.458 12 A N 2.137 124.969 122.820 0.019 0.000 2.551 12 A HA 0.392 4.712 4.320 0.000 0.000 0.252 12 A C 1.325 178.933 177.584 0.041 0.000 1.199 12 A CA -0.280 51.769 52.037 0.021 0.000 0.972 12 A CB 0.124 19.129 19.000 0.007 0.000 1.153 12 A HN 0.649 nan 8.150 nan 0.000 0.559 13 L N -0.768 120.486 121.223 0.052 0.000 2.307 13 L HA 0.090 4.430 4.340 0.000 0.000 0.211 13 L C 2.221 179.147 176.870 0.094 0.000 1.099 13 L CA 1.147 56.045 54.840 0.098 0.000 0.816 13 L CB -0.537 41.570 42.059 0.081 0.000 0.952 13 L HN 0.386 nan 8.230 nan 0.000 0.455 14 K N 0.773 121.205 120.400 0.053 0.000 2.063 14 K HA -0.178 4.142 4.320 0.000 0.000 0.208 14 K C 2.402 179.029 176.600 0.045 0.000 1.048 14 K CA 1.254 57.562 56.287 0.036 0.000 0.928 14 K CB 0.062 32.576 32.500 0.024 0.000 0.713 14 K HN 0.091 nan 8.250 nan 0.000 0.442 15 R N -0.154 120.380 120.500 0.057 0.000 2.152 15 R HA -0.122 4.218 4.340 0.000 0.000 0.232 15 R C 2.172 178.537 176.300 0.108 0.000 1.117 15 R CA 1.332 57.469 56.100 0.062 0.000 0.981 15 R CB -0.685 29.645 30.300 0.049 0.000 0.870 15 R HN 0.576 nan 8.270 nan 0.000 0.451 16 H N 0.415 119.486 119.070 0.001 0.000 2.268 16 H HA 0.013 4.569 4.556 0.000 0.000 0.304 16 H C 1.976 177.305 175.328 0.002 0.000 1.064 16 H CA 1.135 57.184 56.048 0.001 0.000 1.316 16 H CB 0.345 30.108 29.762 0.001 0.000 1.386 16 H HN 0.029 nan 8.280 nan 0.000 0.496 17 R N 0.543 120.994 120.500 -0.081 0.000 2.122 17 R HA -0.243 4.097 4.340 0.000 0.000 0.236 17 R C 2.620 178.869 176.300 -0.085 0.000 1.129 17 R CA 2.016 58.033 56.100 -0.140 0.000 0.925 17 R CB -0.601 29.664 30.300 -0.059 0.000 0.850 17 R HN 0.502 nan 8.270 nan 0.000 0.431 18 Q N 0.063 119.847 119.800 -0.027 0.000 2.142 18 Q HA -0.288 4.052 4.340 0.000 0.000 0.213 18 Q C 2.239 178.231 176.000 -0.013 0.000 1.004 18 Q CA 2.390 58.187 55.803 -0.010 0.000 0.883 18 Q CB -0.191 28.554 28.738 0.010 0.000 0.939 18 Q HN 0.282 nan 8.270 nan 0.000 0.413 19 S N -0.437 115.259 115.700 -0.006 0.000 2.343 19 S HA -0.132 4.338 4.470 0.000 0.000 0.219 19 S C 1.879 176.465 174.600 -0.024 0.000 1.033 19 S CA 1.173 59.377 58.200 0.006 0.000 1.014 19 S CB -0.363 62.875 63.200 0.064 0.000 0.915 19 S HN 0.441 nan 8.310 nan 0.000 0.435 20 L N 1.182 122.355 121.223 -0.082 0.000 2.034 20 L HA -0.272 4.068 4.340 0.000 0.000 0.217 20 L C 2.678 179.522 176.870 -0.044 0.000 1.077 20 L CA 2.042 56.834 54.840 -0.081 0.000 0.769 20 L CB -0.706 41.269 42.059 -0.140 0.000 0.890 20 L HN 0.377 nan 8.230 nan 0.000 0.435 21 K N 0.007 120.382 120.400 -0.042 0.000 1.969 21 K HA -0.206 4.114 4.320 0.000 0.000 0.216 21 K C 2.101 178.694 176.600 -0.012 0.000 1.048 21 K CA 1.833 58.105 56.287 -0.025 0.000 0.948 21 K CB -0.346 32.142 32.500 -0.021 0.000 0.726 21 K HN 0.316 nan 8.250 nan 0.000 0.442 22 R N 0.930 121.426 120.500 -0.006 0.000 2.119 22 R HA -0.191 4.149 4.340 0.000 0.000 0.246 22 R C 2.524 178.827 176.300 0.005 0.000 1.146 22 R CA 1.517 57.619 56.100 0.003 0.000 0.962 22 R CB -0.552 29.753 30.300 0.009 0.000 0.863 22 R HN 0.261 nan 8.270 nan 0.000 0.442 23 R N 1.468 121.969 120.500 0.002 0.000 2.113 23 R HA -0.161 4.179 4.340 0.000 0.000 0.231 23 R C 2.251 178.552 176.300 0.002 0.000 1.129 23 R CA 1.718 57.821 56.100 0.005 0.000 0.915 23 R CB -0.669 29.633 30.300 0.003 0.000 0.837 23 R HN 0.286 nan 8.270 nan 0.000 0.430 24 L N 1.556 122.776 121.223 -0.005 0.000 2.103 24 L HA -0.273 4.067 4.340 0.000 0.000 0.215 24 L C 2.558 179.426 176.870 -0.003 0.000 1.080 24 L CA 2.131 56.967 54.840 -0.006 0.000 0.764 24 L CB -0.833 41.219 42.059 -0.012 0.000 0.890 24 L HN 0.407 nan 8.230 nan 0.000 0.435 25 R N 0.755 121.254 120.500 -0.002 0.000 2.126 25 R HA -0.215 4.125 4.340 0.000 0.000 0.224 25 R C 1.985 178.286 176.300 0.003 0.000 1.128 25 R CA 2.357 58.458 56.100 0.000 0.000 0.895 25 R CB -0.528 29.773 30.300 0.002 0.000 0.817 25 R HN 0.736 nan 8.270 nan 0.000 0.435 26 N N 0.170 118.874 118.700 0.007 0.000 2.520 26 N HA -0.155 4.585 4.740 0.000 0.000 0.185 26 N C 1.564 177.079 175.510 0.007 0.000 1.068 26 N CA 0.185 53.240 53.050 0.008 0.000 0.911 26 N CB -0.018 38.478 38.487 0.016 0.000 0.961 26 N HN 0.107 nan 8.380 nan 0.000 0.446 27 K N 2.114 122.517 120.400 0.006 0.000 2.002 27 K HA -0.042 4.278 4.320 0.000 0.000 0.209 27 K C 2.110 178.712 176.600 0.003 0.000 1.048 27 K CA 1.658 57.948 56.287 0.005 0.000 0.930 27 K CB -0.704 31.798 32.500 0.004 0.000 0.714 27 K HN 0.260 nan 8.250 nan 0.000 0.438 28 A N 1.646 124.467 122.820 0.001 0.000 1.877 28 A HA -0.167 4.153 4.320 0.000 0.000 0.216 28 A C 2.047 179.630 177.584 -0.001 0.000 1.186 28 A CA 1.968 54.005 52.037 -0.000 0.000 0.620 28 A CB -0.456 18.543 19.000 -0.002 0.000 0.822 28 A HN 0.439 nan 8.150 nan 0.000 0.443 29 K N -0.511 119.888 120.400 -0.001 0.000 2.281 29 K HA -0.177 4.143 4.320 0.000 0.000 0.203 29 K C 2.011 178.609 176.600 -0.002 0.000 1.046 29 K CA 1.592 57.877 56.287 -0.003 0.000 0.938 29 K CB -0.089 32.408 32.500 -0.004 0.000 0.737 29 K HN 0.516 nan 8.250 nan 0.000 0.458 30 K N 0.438 120.838 120.400 0.000 0.000 2.099 30 K HA 0.008 4.328 4.320 0.000 0.000 0.203 30 K C 2.127 178.728 176.600 0.001 0.000 1.047 30 K CA 0.791 57.079 56.287 0.002 0.000 0.963 30 K CB 0.243 32.746 32.500 0.005 0.000 0.759 30 K HN -0.071 nan 8.250 nan 0.000 0.451 31 S N 1.160 116.861 115.700 0.001 0.000 2.359 31 S HA -0.212 4.258 4.470 0.000 0.000 0.224 31 S C 2.074 176.674 174.600 -0.001 0.000 1.035 31 S CA 1.352 59.552 58.200 0.001 0.000 1.018 31 S CB -0.447 62.753 63.200 0.000 0.000 0.876 31 S HN 0.491 nan 8.310 nan 0.000 0.448 32 A N 1.834 124.653 122.820 -0.002 0.000 1.873 32 A HA -0.154 4.166 4.320 0.000 0.000 0.218 32 A C 2.099 179.682 177.584 -0.003 0.000 1.193 32 A CA 1.751 53.786 52.037 -0.003 0.000 0.629 32 A CB -0.941 18.057 19.000 -0.004 0.000 0.826 32 A HN 0.525 nan 8.150 nan 0.000 0.447 33 I N -0.790 119.778 120.570 -0.003 0.000 2.361 33 I HA -0.280 3.890 4.170 0.000 0.000 0.251 33 I C 2.431 178.547 176.117 -0.002 0.000 1.133 33 I CA 1.601 62.899 61.300 -0.004 0.000 1.413 33 I CB -0.384 37.613 38.000 -0.004 0.000 1.073 33 I HN 0.329 nan 8.210 nan 0.000 0.424 34 K N 0.804 121.203 120.400 -0.001 0.000 1.973 34 K HA -0.146 4.174 4.320 0.000 0.000 0.210 34 K C 2.276 178.876 176.600 -0.001 0.000 1.045 34 K CA 2.254 58.541 56.287 -0.000 0.000 0.937 34 K CB -0.612 31.888 32.500 0.001 0.000 0.721 34 K HN 0.426 nan 8.250 nan 0.000 0.438 35 T N 1.365 115.919 114.554 -0.001 0.000 2.665 35 T HA -0.174 4.176 4.350 0.000 0.000 0.268 35 T C 1.839 176.538 174.700 -0.001 0.000 1.035 35 T CA 0.997 63.096 62.100 -0.001 0.000 1.151 35 T CB -0.449 68.419 68.868 -0.001 0.000 0.862 35 T HN 0.028 nan 8.240 nan 0.000 0.438 36 L N 1.072 122.294 121.223 -0.002 0.000 2.191 36 L HA 0.047 4.387 4.340 0.000 0.000 0.212 36 L C 2.223 179.091 176.870 -0.002 0.000 1.103 36 L CA 1.508 56.347 54.840 -0.002 0.000 0.769 36 L CB -1.129 40.928 42.059 -0.003 0.000 0.908 36 L HN 0.358 nan 8.230 nan 0.000 0.438 37 S N -0.994 114.704 115.700 -0.002 0.000 2.503 37 S HA -0.008 4.462 4.470 0.000 0.000 0.217 37 S C 1.730 176.329 174.600 -0.001 0.000 0.999 37 S CA 0.176 58.375 58.200 -0.002 0.000 0.914 37 S CB 0.461 63.659 63.200 -0.002 0.000 0.782 37 S HN 0.400 nan 8.310 nan 0.000 0.520 38 K N 1.757 122.157 120.400 -0.001 0.000 1.980 38 K HA 0.066 4.386 4.320 0.000 0.000 0.208 38 K C 2.073 178.673 176.600 -0.001 0.000 1.043 38 K CA 0.870 57.157 56.287 -0.001 0.000 0.938 38 K CB -0.155 32.345 32.500 -0.000 0.000 0.724 38 K HN 0.054 nan 8.250 nan 0.000 0.438 39 K N 0.578 120.978 120.400 -0.001 0.000 2.144 39 K HA -0.243 4.077 4.320 0.000 0.000 0.209 39 K C 2.089 178.689 176.600 -0.001 0.000 1.047 39 K CA 1.544 57.830 56.287 -0.001 0.000 0.927 39 K CB -0.188 32.311 32.500 -0.001 0.000 0.716 39 K HN 0.211 nan 8.250 nan 0.000 0.454 40 A N 1.307 124.126 122.820 -0.001 0.000 1.877 40 A HA -0.164 4.156 4.320 0.000 0.000 0.216 40 A C 2.027 179.610 177.584 -0.001 0.000 1.186 40 A CA 1.773 53.809 52.037 -0.002 0.000 0.620 40 A CB -0.635 18.364 19.000 -0.002 0.000 0.822 40 A HN 0.406 nan 8.150 nan 0.000 0.443 41 I N -2.280 118.290 120.570 -0.001 0.000 2.617 41 I HA -0.121 4.049 4.170 0.000 0.000 0.256 41 I C 2.458 178.575 176.117 -0.001 0.000 1.167 41 I CA 1.379 62.678 61.300 -0.001 0.000 1.469 41 I CB -0.684 37.316 38.000 -0.000 0.000 1.098 41 I HN 0.383 nan 8.210 nan 0.000 0.436 42 Q N 1.747 121.546 119.800 -0.001 0.000 2.124 42 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 42 Q C 2.217 178.217 176.000 -0.001 0.000 0.977 42 Q CA 1.442 57.245 55.803 -0.000 0.000 0.850 42 Q CB 0.051 28.789 28.738 -0.000 0.000 0.901 42 Q HN 0.617 nan 8.270 nan 0.000 0.429 43 L N -0.861 120.361 121.223 -0.001 0.000 2.509 43 L HA 0.124 4.464 4.340 0.000 0.000 0.222 43 L C 2.108 178.978 176.870 -0.001 0.000 1.123 43 L CA 0.411 55.250 54.840 -0.001 0.000 0.856 43 L CB -0.233 41.826 42.059 -0.001 0.000 0.985 43 L HN 0.173 nan 8.230 nan 0.000 0.456 44 A N -0.030 122.789 122.820 -0.001 0.000 1.984 44 A HA -0.129 4.191 4.320 0.000 0.000 0.214 44 A C 2.312 179.896 177.584 -0.001 0.000 1.173 44 A CA 0.681 52.718 52.037 -0.001 0.000 0.673 44 A CB -0.239 18.761 19.000 -0.001 0.000 0.830 44 A HN 0.385 nan 8.150 nan 0.000 0.453 45 Q N 0.498 120.297 119.800 -0.000 0.000 2.172 45 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 45 Q C 1.659 177.659 176.000 -0.000 0.000 0.964 45 Q CA 1.885 57.688 55.803 -0.000 0.000 0.855 45 Q CB -0.284 28.453 28.738 -0.000 0.000 0.918 45 Q HN 0.766 nan 8.270 nan 0.000 0.444 46 E N -0.602 119.598 120.200 -0.000 0.000 2.274 46 E HA -0.074 4.276 4.350 0.000 0.000 0.194 46 E C 0.707 177.306 176.600 -0.000 0.000 0.996 46 E CA 1.012 57.412 56.400 -0.000 0.000 0.840 46 E CB -0.030 29.669 29.700 -0.000 0.000 0.772 46 E HN 0.630 nan 8.360 nan 0.000 0.491 47 G N 0.881 109.680 108.800 -0.000 0.000 2.218 47 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 47 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 47 G C 0.417 175.317 174.900 -0.001 0.000 0.994 47 G CA 0.139 45.239 45.100 -0.000 0.000 0.637 47 G HN 0.090 nan 8.290 nan 0.000 0.505 48 K N 1.695 122.094 120.400 -0.001 0.000 3.386 48 K HA 0.348 4.668 4.320 0.000 0.000 0.290 48 K C 2.134 178.733 176.600 -0.001 0.000 0.745 48 K CA 0.853 57.140 56.287 -0.001 0.000 1.009 48 K CB -0.763 31.737 32.500 -0.001 0.000 1.031 48 K HN 0.848 nan 8.250 nan 0.000 0.406 49 A N 1.281 124.100 122.820 -0.001 0.000 1.942 49 A HA -0.368 3.952 4.320 0.000 0.000 0.227 49 A C 2.216 179.800 177.584 -0.001 0.000 1.445 49 A CA 2.453 54.489 52.037 -0.001 0.000 0.704 49 A CB -0.458 18.541 19.000 -0.001 0.000 0.841 49 A HN 0.655 nan 8.150 nan 0.000 0.495 50 E N -0.225 119.974 120.200 -0.001 0.000 1.996 50 E HA -0.236 4.114 4.350 0.000 0.000 0.197 50 E C 1.972 178.572 176.600 -0.001 0.000 1.002 50 E CA 1.249 57.648 56.400 -0.001 0.000 0.840 50 E CB -0.358 29.341 29.700 -0.001 0.000 0.786 50 E HN 0.800 nan 8.360 nan 0.000 0.469 51 E N 0.332 120.531 120.200 -0.001 0.000 2.501 51 E HA -0.184 4.166 4.350 0.000 0.000 0.203 51 E C 1.516 178.115 176.600 -0.002 0.000 1.072 51 E CA 0.667 57.066 56.400 -0.001 0.000 0.885 51 E CB -0.057 29.642 29.700 -0.001 0.000 0.813 51 E HN 0.308 nan 8.360 nan 0.000 0.556 52 A N 1.848 124.667 122.820 -0.001 0.000 1.838 52 A HA -0.036 4.284 4.320 0.000 0.000 0.215 52 A C 2.104 179.687 177.584 -0.002 0.000 1.273 52 A CA 0.780 52.817 52.037 -0.001 0.000 0.602 52 A CB -0.738 18.262 19.000 -0.001 0.000 0.934 52 A HN 0.193 nan 8.150 nan 0.000 0.461 53 L N 0.444 121.666 121.223 -0.002 0.000 2.129 53 L HA -0.226 4.114 4.340 0.000 0.000 0.212 53 L C 2.408 179.277 176.870 -0.002 0.000 1.087 53 L CA 2.174 57.013 54.840 -0.002 0.000 0.757 53 L CB -0.608 41.450 42.059 -0.002 0.000 0.896 53 L HN 0.484 nan 8.230 nan 0.000 0.434 54 K N -0.195 120.203 120.400 -0.002 0.000 2.059 54 K HA -0.237 4.083 4.320 0.000 0.000 0.212 54 K C 1.977 178.575 176.600 -0.003 0.000 1.050 54 K CA 1.626 57.912 56.287 -0.002 0.000 0.927 54 K CB -0.022 32.477 32.500 -0.002 0.000 0.714 54 K HN 0.188 nan 8.250 nan 0.000 0.447 55 I N 0.962 121.530 120.570 -0.003 0.000 2.235 55 I HA -0.236 3.934 4.170 0.000 0.000 0.241 55 I C 2.531 178.646 176.117 -0.003 0.000 1.085 55 I CA 1.037 62.335 61.300 -0.003 0.000 1.378 55 I CB -1.267 36.731 38.000 -0.002 0.000 1.076 55 I HN 0.410 nan 8.210 nan 0.000 0.415 56 M N 1.222 120.820 119.600 -0.003 0.000 2.352 56 M HA -0.343 4.137 4.480 0.000 0.000 0.260 56 M C 2.531 178.829 176.300 -0.004 0.000 1.068 56 M CA 2.348 57.646 55.300 -0.003 0.000 1.082 56 M CB -0.522 32.076 32.600 -0.003 0.000 1.262 56 M HN 0.073 nan 8.290 nan 0.000 0.444 57 R N 0.282 120.779 120.500 -0.004 0.000 2.244 57 R HA -0.231 4.109 4.340 0.000 0.000 0.252 57 R C 2.042 178.339 176.300 -0.005 0.000 1.177 57 R CA 2.181 58.279 56.100 -0.004 0.000 1.004 57 R CB -0.334 29.964 30.300 -0.004 0.000 0.873 57 R HN 0.541 nan 8.270 nan 0.000 0.469 58 K N -1.079 119.318 120.400 -0.005 0.000 2.361 58 K HA 0.063 4.383 4.320 0.000 0.000 0.196 58 K C 1.493 178.089 176.600 -0.006 0.000 1.039 58 K CA 0.720 57.004 56.287 -0.006 0.000 1.001 58 K CB 0.231 32.728 32.500 -0.005 0.000 0.795 58 K HN 0.246 nan 8.250 nan 0.000 0.495 59 A N 1.084 123.900 122.820 -0.006 0.000 1.924 59 A HA -0.073 4.247 4.320 0.000 0.000 0.211 59 A C 1.833 179.412 177.584 -0.009 0.000 1.198 59 A CA 0.846 52.879 52.037 -0.007 0.000 0.657 59 A CB -0.391 18.605 19.000 -0.005 0.000 0.852 59 A HN 0.488 nan 8.150 nan 0.000 0.454 60 E N 0.212 120.407 120.200 -0.008 0.000 2.273 60 E HA -0.210 4.140 4.350 0.000 0.000 0.198 60 E C 1.903 178.495 176.600 -0.012 0.000 1.002 60 E CA 1.453 57.847 56.400 -0.010 0.000 0.828 60 E CB -0.096 29.599 29.700 -0.008 0.000 0.747 60 E HN 0.552 nan 8.360 nan 0.000 0.491 61 S N -0.044 115.649 115.700 -0.012 0.000 2.325 61 S HA -0.062 4.408 4.470 0.000 0.000 0.214 61 S C 1.986 176.576 174.600 -0.016 0.000 1.031 61 S CA 0.713 58.905 58.200 -0.013 0.000 0.972 61 S CB -0.359 62.834 63.200 -0.011 0.000 0.908 61 S HN 0.416 nan 8.310 nan 0.000 0.453 62 L N 1.063 122.278 121.223 -0.014 0.000 2.081 62 L HA -0.133 4.207 4.340 0.000 0.000 0.212 62 L C 2.352 179.210 176.870 -0.019 0.000 1.080 62 L CA 1.270 56.101 54.840 -0.015 0.000 0.754 62 L CB -0.404 41.648 42.059 -0.011 0.000 0.893 62 L HN 0.447 nan 8.230 nan 0.000 0.433 63 I N -0.427 120.132 120.570 -0.018 0.000 2.058 63 I HA -0.359 3.811 4.170 0.000 0.000 0.235 63 I C 2.047 178.144 176.117 -0.034 0.000 1.053 63 I CA 1.598 62.885 61.300 -0.022 0.000 1.313 63 I CB -0.430 37.560 38.000 -0.017 0.000 1.039 63 I HN 0.263 nan 8.210 nan 0.000 0.396 64 D N 0.758 121.138 120.400 -0.034 0.000 2.322 64 D HA -0.189 4.451 4.640 0.000 0.000 0.210 64 D C 2.011 178.275 176.300 -0.059 0.000 0.983 64 D CA 1.147 55.120 54.000 -0.045 0.000 0.902 64 D CB -0.061 40.719 40.800 -0.033 0.000 0.905 64 D HN 0.373 nan 8.370 nan 0.000 0.483 65 K N -0.107 120.263 120.400 -0.049 0.000 2.243 65 K HA 0.098 4.418 4.320 0.000 0.000 0.201 65 K C 2.023 178.583 176.600 -0.067 0.000 1.051 65 K CA 0.465 56.722 56.287 -0.051 0.000 0.970 65 K CB 0.235 32.716 32.500 -0.033 0.000 0.755 65 K HN -0.025 nan 8.250 nan 0.000 0.465 66 A N 1.623 124.404 122.820 -0.065 0.000 1.933 66 A HA -0.119 4.201 4.320 0.000 0.000 0.218 66 A C 2.324 179.822 177.584 -0.143 0.000 1.175 66 A CA 1.812 53.808 52.037 -0.068 0.000 0.628 66 A CB -0.475 18.498 19.000 -0.044 0.000 0.814 66 A HN 0.304 nan 8.150 nan 0.000 0.444 67 A N -0.005 122.692 122.820 -0.205 0.000 1.930 67 A HA -0.141 4.179 4.320 0.000 0.000 0.217 67 A C 2.060 179.330 177.584 -0.524 0.000 1.175 67 A CA 1.675 53.446 52.037 -0.443 0.000 0.627 67 A CB -0.409 18.420 19.000 -0.284 0.000 0.815 67 A HN 0.554 nan 8.150 nan 0.000 0.443 68 K N -0.309 119.951 120.400 -0.234 0.000 2.103 68 K HA -0.068 4.252 4.320 0.000 0.000 0.207 68 K C 1.443 177.991 176.600 -0.086 0.000 1.048 68 K CA 0.886 57.094 56.287 -0.131 0.000 0.930 68 K CB -0.309 32.152 32.500 -0.065 0.000 0.716 68 K HN 0.480 nan 8.250 nan 0.000 0.444 69 G N -0.202 108.546 108.800 -0.087 0.000 2.574 69 G HA2 0.088 4.048 3.960 0.000 0.000 0.248 69 G HA3 0.088 4.048 3.960 0.000 0.000 0.248 69 G C 0.179 175.143 174.900 0.107 0.000 1.422 69 G CA -0.498 44.607 45.100 0.008 0.000 1.051 69 G HN 0.067 nan 8.290 nan 0.000 0.560 70 S N -0.690 115.084 115.700 0.123 0.000 2.568 70 S HA 0.149 4.619 4.470 0.000 0.000 0.232 70 S C 1.677 176.357 174.600 0.134 0.000 0.975 70 S CA 0.045 58.353 58.200 0.180 0.000 0.949 70 S CB 0.438 63.694 63.200 0.094 0.000 0.829 70 S HN 0.506 nan 8.310 nan 0.000 0.479 71 T N 2.760 117.366 114.554 0.087 0.000 2.634 71 T HA 0.183 4.533 4.350 0.000 0.000 0.243 71 T C 1.053 175.796 174.700 0.071 0.000 1.121 71 T CA 0.713 62.846 62.100 0.053 0.000 1.315 71 T CB -0.177 68.703 68.868 0.020 0.000 0.944 71 T HN 0.178 nan 8.240 nan 0.000 0.402 72 L N -0.834 120.416 121.223 0.046 0.000 2.985 72 L HA 0.488 4.828 4.340 0.000 0.000 0.201 72 L C 0.161 177.103 176.870 0.119 0.000 1.291 72 L CA -0.850 54.025 54.840 0.058 0.000 1.141 72 L CB 0.372 42.439 42.059 0.013 0.000 2.131 72 L HN 0.448 nan 8.230 nan 0.000 0.538 73 H N -0.325 118.746 119.070 0.002 0.000 2.947 73 H HA 0.074 4.630 4.556 0.000 0.000 0.273 73 H C -0.816 174.513 175.328 0.001 0.000 1.283 73 H CA -0.435 55.613 56.048 0.001 0.000 1.490 73 H CB 1.355 31.118 29.762 0.002 0.000 1.935 73 H HN 0.552 nan 8.280 nan 0.000 0.501 74 K N 1.619 122.102 120.400 0.139 0.000 2.089 74 K HA -0.358 3.962 4.320 0.000 0.000 0.103 74 K C 0.622 177.253 176.600 0.052 0.000 1.220 74 K CA 2.037 58.383 56.287 0.099 0.000 0.527 74 K CB -1.384 31.197 32.500 0.135 0.000 0.515 74 K HN 0.731 nan 8.250 nan 0.000 1.010 75 N N 2.087 120.817 118.700 0.049 0.000 2.322 75 N HA -0.169 4.571 4.740 0.000 0.000 0.189 75 N C 1.859 177.385 175.510 0.027 0.000 1.012 75 N CA 1.984 55.052 53.050 0.031 0.000 0.880 75 N CB -0.532 37.971 38.487 0.027 0.000 0.967 75 N HN 0.610 nan 8.380 nan 0.000 0.439 76 A N 1.481 124.324 122.820 0.038 0.000 1.840 76 A HA 0.150 4.470 4.320 0.000 0.000 0.214 76 A C 2.535 180.130 177.584 0.018 0.000 1.198 76 A CA 1.712 53.767 52.037 0.031 0.000 0.608 76 A CB -1.008 18.020 19.000 0.046 0.000 0.839 76 A HN 0.302 nan 8.150 nan 0.000 0.443 77 A N 0.034 122.861 122.820 0.012 0.000 1.873 77 A HA 0.027 4.347 4.320 0.000 0.000 0.218 77 A C 2.544 180.126 177.584 -0.004 0.000 1.193 77 A CA 2.743 54.776 52.037 -0.006 0.000 0.629 77 A CB -1.267 17.715 19.000 -0.029 0.000 0.826 77 A HN 1.224 nan 8.150 nan 0.000 0.447 78 A N -0.770 122.050 122.820 0.000 0.000 1.940 78 A HA -0.215 4.105 4.320 0.000 0.000 0.219 78 A C 2.251 179.837 177.584 0.003 0.000 1.176 78 A CA 1.901 53.938 52.037 0.001 0.000 0.631 78 A CB -0.532 18.471 19.000 0.005 0.000 0.814 78 A HN 0.577 nan 8.150 nan 0.000 0.446 79 R N -0.481 120.022 120.500 0.006 0.000 2.080 79 R HA -0.159 4.181 4.340 0.000 0.000 0.236 79 R C 2.501 178.803 176.300 0.003 0.000 1.137 79 R CA 1.741 57.845 56.100 0.006 0.000 0.943 79 R CB -0.276 30.029 30.300 0.009 0.000 0.846 79 R HN 0.570 nan 8.270 nan 0.000 0.431 80 R N 0.476 120.978 120.500 0.003 0.000 2.113 80 R HA -0.202 4.138 4.340 0.000 0.000 0.244 80 R C 2.361 178.661 176.300 -0.000 0.000 1.142 80 R CA 2.134 58.235 56.100 0.001 0.000 0.953 80 R CB -0.303 29.997 30.300 -0.000 0.000 0.860 80 R HN 0.244 nan 8.270 nan 0.000 0.438 81 K N 0.643 121.042 120.400 -0.002 0.000 1.991 81 K HA -0.120 4.200 4.320 0.000 0.000 0.212 81 K C 2.083 178.682 176.600 -0.001 0.000 1.049 81 K CA 1.909 58.195 56.287 -0.003 0.000 0.932 81 K CB -0.261 32.236 32.500 -0.004 0.000 0.717 81 K HN 0.205 nan 8.250 nan 0.000 0.441 82 S N 0.740 116.440 115.700 -0.000 0.000 2.641 82 S HA -0.057 4.413 4.470 0.000 0.000 0.239 82 S C 1.155 175.755 174.600 0.001 0.000 0.972 82 S CA 0.688 58.888 58.200 0.001 0.000 0.954 82 S CB -0.185 63.016 63.200 0.002 0.000 0.767 82 S HN 0.231 nan 8.310 nan 0.000 0.539 83 R N -1.044 119.456 120.500 0.001 0.000 2.549 83 R HA 0.387 4.727 4.340 0.000 0.000 0.361 83 R C 0.642 176.942 176.300 0.000 0.000 0.969 83 R CA -0.083 56.017 56.100 0.001 0.000 1.158 83 R CB 0.275 30.576 30.300 0.001 0.000 1.456 83 R HN 0.316 nan 8.270 nan 0.000 0.540 84 L N -0.367 120.856 121.223 -0.000 0.000 2.547 84 L HA 0.323 4.663 4.340 0.000 0.000 0.218 84 L C 1.597 178.466 176.870 -0.001 0.000 1.048 84 L CA 1.293 56.133 54.840 -0.001 0.000 0.859 84 L CB 0.345 42.403 42.059 -0.002 0.000 1.128 84 L HN 0.011 nan 8.230 nan 0.000 0.483 85 M N -1.019 118.580 119.600 -0.001 0.000 2.276 85 M HA 0.031 4.511 4.480 0.000 0.000 0.262 85 M C 2.208 178.507 176.300 -0.001 0.000 1.098 85 M CA 1.022 56.321 55.300 -0.001 0.000 1.167 85 M CB -0.382 32.217 32.600 -0.001 0.000 1.337 85 M HN 0.078 nan 8.290 nan 0.000 0.446 86 R N 1.024 121.524 120.500 -0.000 0.000 2.211 86 R HA -0.203 4.137 4.340 0.000 0.000 0.240 86 R C 1.923 178.223 176.300 0.000 0.000 1.144 86 R CA 1.552 57.652 56.100 0.000 0.000 0.992 86 R CB 0.079 30.379 30.300 0.000 0.000 0.869 86 R HN 0.084 nan 8.270 nan 0.000 0.462 87 K N -0.503 119.897 120.400 -0.000 0.000 2.108 87 K HA 0.053 4.373 4.320 0.000 0.000 0.204 87 K C 1.705 178.305 176.600 -0.000 0.000 1.036 87 K CA 0.999 57.285 56.287 -0.000 0.000 0.965 87 K CB -0.282 32.218 32.500 0.000 0.000 0.804 87 K HN -0.029 nan 8.250 nan 0.000 0.454 88 V N 1.736 121.650 119.914 -0.001 0.000 2.660 88 V HA -0.232 3.888 4.120 0.000 0.000 0.257 88 V C 2.460 178.553 176.094 -0.001 0.000 1.088 88 V CA 2.148 64.447 62.300 -0.001 0.000 1.106 88 V CB -0.522 31.300 31.823 -0.001 0.000 0.686 88 V HN 0.326 nan 8.190 nan 0.000 0.481 89 R N -0.506 119.993 120.500 -0.001 0.000 2.100 89 R HA -0.044 4.296 4.340 0.000 0.000 0.220 89 R C 2.022 178.322 176.300 -0.000 0.000 1.091 89 R CA 0.654 56.754 56.100 -0.000 0.000 0.986 89 R CB 0.000 30.300 30.300 -0.000 0.000 0.888 89 R HN 0.394 nan 8.270 nan 0.000 0.444 90 Q N 0.308 120.108 119.800 -0.000 0.000 2.466 90 Q HA 0.003 4.343 4.340 0.000 0.000 0.210 90 Q C 1.307 177.307 176.000 -0.000 0.000 0.961 90 Q CA 0.613 56.416 55.803 -0.000 0.000 0.953 90 Q CB 0.503 29.241 28.738 0.000 0.000 1.011 90 Q HN 0.450 nan 8.270 nan 0.000 0.516 91 L N -1.536 119.687 121.223 -0.000 0.000 2.547 91 L HA 0.142 4.482 4.340 0.000 0.000 0.218 91 L C 1.311 178.181 176.870 -0.000 0.000 1.048 91 L CA 0.058 54.898 54.840 -0.000 0.000 0.859 91 L CB 0.117 42.176 42.059 -0.000 0.000 1.128 91 L HN 0.060 nan 8.230 nan 0.000 0.483 92 L N 1.694 122.917 121.223 -0.000 0.000 2.747 92 L HA -0.011 4.329 4.340 0.000 0.000 0.248 92 L C 1.869 178.739 176.870 -0.000 0.000 1.191 92 L CA 0.181 55.021 54.840 -0.000 0.000 1.003 92 L CB -0.233 41.826 42.059 -0.001 0.000 1.235 92 L HN 0.335 nan 8.230 nan 0.000 0.426 93 E N 0.812 121.012 120.200 -0.000 0.000 2.434 93 E HA 0.024 4.374 4.350 0.000 0.000 0.207 93 E C 0.959 177.559 176.600 -0.000 0.000 0.929 93 E CA 0.213 56.613 56.400 -0.000 0.000 1.001 93 E CB 0.393 30.093 29.700 -0.000 0.000 1.016 93 E HN 0.186 nan 8.360 nan 0.000 0.502 94 A N 1.777 124.597 122.820 -0.000 0.000 3.076 94 A HA 0.477 4.797 4.320 0.000 0.000 0.269 94 A C 0.813 178.396 177.584 -0.000 0.000 1.916 94 A CA 0.676 52.713 52.037 -0.000 0.000 1.492 94 A CB -1.641 17.358 19.000 -0.000 0.000 1.000 94 A HN 0.755 nan 8.150 nan 0.000 0.615 95 A N 0.034 122.854 122.820 -0.000 0.000 2.416 95 A HA -0.011 4.309 4.320 0.000 0.000 0.293 95 A C 1.341 178.925 177.584 -0.000 0.000 1.452 95 A CA 1.322 53.359 52.037 -0.000 0.000 0.738 95 A CB -1.479 17.521 19.000 -0.000 0.000 1.123 95 A HN 1.839 nan 8.150 nan 0.000 0.389 96 G N -0.251 108.548 108.800 -0.000 0.000 2.853 96 G HA2 0.599 4.559 3.960 0.000 0.000 0.202 96 G HA3 0.599 4.559 3.960 0.000 0.000 0.202 96 G C 1.065 175.964 174.900 -0.000 0.000 1.118 96 G CA 1.335 46.434 45.100 -0.000 0.000 0.831 96 G HN 2.571 nan 8.290 nan 0.000 0.613 97 A N 0.950 123.770 122.820 -0.000 0.000 1.815 97 A HA -0.012 4.308 4.320 0.000 0.000 0.239 97 A C -1.649 175.934 177.584 -0.001 0.000 1.327 97 A CA 0.401 52.438 52.037 -0.000 0.000 0.710 97 A CB -1.569 17.431 19.000 -0.000 0.000 1.192 97 A HN 0.381 nan 8.150 nan 0.000 0.255 98 P HA 0.014 nan 4.420 nan 0.000 0.221 98 P C 1.353 178.652 177.300 -0.001 0.000 1.287 98 P CA 0.369 63.468 63.100 -0.001 0.000 1.317 98 P CB -0.045 31.655 31.700 -0.001 0.000 1.721 99 L N 2.264 123.486 121.223 -0.001 0.000 1.952 99 L HA -0.218 4.122 4.340 0.000 0.000 0.231 99 L C 1.253 178.122 176.870 -0.001 0.000 1.088 99 L CA 1.547 56.387 54.840 -0.001 0.000 0.802 99 L CB -0.617 41.441 42.059 -0.001 0.000 0.903 99 L HN 0.171 nan 8.230 nan 0.000 0.439 100 I N 1.149 121.718 120.570 -0.001 0.000 2.352 100 I HA 0.003 4.173 4.170 0.000 0.000 0.303 100 I C 1.290 177.406 176.117 -0.001 0.000 1.194 100 I CA 0.286 61.585 61.300 -0.001 0.000 1.518 100 I CB -0.250 37.749 38.000 -0.001 0.000 1.489 100 I HN 0.089 nan 8.210 nan 0.000 0.702 101 G N 4.300 113.099 108.800 -0.001 0.000 3.337 101 G HA2 0.075 4.035 3.960 0.000 0.000 0.226 101 G HA3 0.075 4.035 3.960 0.000 0.000 0.226 101 G C 1.371 176.270 174.900 -0.002 0.000 1.295 101 G CA 0.361 45.460 45.100 -0.001 0.000 1.427 101 G HN 0.724 nan 8.290 nan 0.000 0.535 102 G N 1.055 109.854 108.800 -0.002 0.000 2.777 102 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 102 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 102 G C 1.608 176.507 174.900 -0.002 0.000 1.295 102 G CA 1.366 46.465 45.100 -0.002 0.000 0.800 102 G HN 0.581 nan 8.290 nan 0.000 0.637 103 G N -0.715 108.084 108.800 -0.002 0.000 2.559 103 G HA2 0.275 4.235 3.960 0.000 0.000 0.209 103 G HA3 0.275 4.235 3.960 0.000 0.000 0.209 103 G C 0.671 175.570 174.900 -0.002 0.000 1.151 103 G CA -0.229 44.869 45.100 -0.003 0.000 0.824 103 G HN 0.421 nan 8.290 nan 0.000 0.543 104 L N 3.448 124.670 121.223 -0.002 0.000 2.385 104 L HA 0.324 4.664 4.340 0.000 0.000 0.281 104 L C 0.800 177.669 176.870 -0.001 0.000 1.106 104 L CA -0.593 54.246 54.840 -0.002 0.000 0.856 104 L CB 0.780 42.838 42.059 -0.001 0.000 1.186 104 L HN 0.284 nan 8.230 nan 0.000 0.453 105 S N 4.386 120.085 115.700 -0.001 0.000 2.585 105 S HA 0.617 5.087 4.470 0.000 0.000 0.273 105 S C 0.125 174.724 174.600 -0.001 0.000 1.339 105 S CA -0.442 57.757 58.200 -0.001 0.000 1.028 105 S CB 1.667 64.867 63.200 -0.001 0.000 0.906 105 S HN 0.746 nan 8.310 nan 0.000 0.528 106 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 -0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486