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 1s29_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHXPLSSEN KQKLQKQVEF YFSDVNVQRD IFLKGKXAEN AEGFVSLETL DATA SEQUENCE LTFKRVNSVT TDVKEVVEAI RPSEKLVLSE DGLXVRRRDP LP 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 0.000 174.975 174.900 0.125 0.000 0.946 1 G CA 0.000 45.160 45.100 0.100 0.000 0.502 2 S N 0.963 116.757 115.700 0.156 0.000 2.399 2 S HA -0.173 4.297 4.470 -0.000 0.000 0.235 2 S C 1.535 176.231 174.600 0.160 0.000 1.063 2 S CA 1.827 60.100 58.200 0.122 0.000 1.070 2 S CB -0.375 62.879 63.200 0.090 0.000 0.904 2 S HN 0.880 nan 8.310 nan 0.000 0.456 6 L N 1.800 123.013 121.223 -0.018 0.000 2.261 6 L HA 0.454 4.794 4.340 -0.000 0.000 0.289 6 L C 0.888 177.754 176.870 -0.007 0.000 1.059 6 L CA 0.215 55.050 54.840 -0.008 0.000 0.816 6 L CB 0.566 42.627 42.059 0.004 0.000 1.191 6 L HN 0.622 nan 8.230 nan 0.000 0.431 7 S N 2.204 117.898 115.700 -0.010 0.000 2.587 7 S HA 0.086 4.556 4.470 -0.000 0.000 0.260 7 S C 1.440 176.040 174.600 -0.000 0.000 1.353 7 S CA 0.015 58.211 58.200 -0.007 0.000 0.995 7 S CB 0.599 63.793 63.200 -0.010 0.000 0.912 7 S HN 0.800 nan 8.310 nan 0.000 0.568 8 S N 0.260 115.961 115.700 0.000 0.000 2.368 8 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 8 S C 1.520 176.124 174.600 0.006 0.000 1.030 8 S CA 1.246 59.449 58.200 0.004 0.000 0.999 8 S CB -0.894 62.308 63.200 0.003 0.000 0.844 8 S HN 0.809 nan 8.310 nan 0.000 0.459 9 E N 1.319 121.521 120.200 0.004 0.000 2.072 9 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 9 E C 1.822 178.426 176.600 0.007 0.000 0.985 9 E CA 0.976 57.379 56.400 0.005 0.000 0.801 9 E CB -0.191 29.510 29.700 0.002 0.000 0.750 9 E HN 0.500 nan 8.360 nan 0.000 0.452 10 N N 0.757 119.461 118.700 0.006 0.000 2.331 10 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 10 N C 1.409 176.929 175.510 0.017 0.000 1.019 10 N CA 0.795 53.850 53.050 0.010 0.000 0.881 10 N CB 0.051 38.542 38.487 0.007 0.000 0.972 10 N HN 0.121 nan 8.380 nan 0.000 0.435 11 K N 0.823 121.234 120.400 0.017 0.000 2.057 11 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 11 K C 1.950 178.568 176.600 0.030 0.000 1.050 11 K CA 0.886 57.187 56.287 0.025 0.000 0.935 11 K CB 0.011 32.523 32.500 0.020 0.000 0.715 11 K HN 0.264 nan 8.250 nan 0.000 0.439 12 Q N 0.596 120.410 119.800 0.024 0.000 2.167 12 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 12 Q C 1.837 177.855 176.000 0.029 0.000 0.970 12 Q CA 1.229 57.048 55.803 0.026 0.000 0.855 12 Q CB 0.059 28.808 28.738 0.019 0.000 0.911 12 Q HN 0.225 nan 8.270 nan 0.000 0.438 13 K N 0.331 120.744 120.400 0.022 0.000 2.057 13 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 13 K C 2.020 178.639 176.600 0.032 0.000 1.050 13 K CA 0.843 57.141 56.287 0.018 0.000 0.935 13 K CB -0.131 32.374 32.500 0.008 0.000 0.715 13 K HN 0.080 nan 8.250 nan 0.000 0.439 14 L N 1.805 123.055 121.223 0.045 0.000 2.093 14 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 14 L C 2.418 179.347 176.870 0.097 0.000 1.085 14 L CA 1.625 56.508 54.840 0.072 0.000 0.755 14 L CB -0.572 41.528 42.059 0.069 0.000 0.904 14 L HN 0.196 nan 8.230 nan 0.000 0.435 15 Q N -0.215 119.633 119.800 0.080 0.000 2.077 15 Q HA -0.288 4.051 4.340 -0.000 0.000 0.206 15 Q C 2.125 178.192 176.000 0.112 0.000 0.989 15 Q CA 2.291 58.150 55.803 0.092 0.000 0.853 15 Q CB -0.063 28.714 28.738 0.065 0.000 0.907 15 Q HN 0.551 nan 8.270 nan 0.000 0.418 16 K N -0.361 120.090 120.400 0.086 0.000 2.211 16 K HA -0.127 4.192 4.320 -0.000 0.000 0.203 16 K C 2.222 178.893 176.600 0.117 0.000 1.050 16 K CA 1.047 57.389 56.287 0.091 0.000 0.945 16 K CB 0.079 32.610 32.500 0.051 0.000 0.732 16 K HN 0.256 nan 8.250 nan 0.000 0.451 17 Q N 0.301 120.160 119.800 0.099 0.000 2.123 17 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 17 Q C 2.280 178.440 176.000 0.267 0.000 0.966 17 Q CA 1.070 56.926 55.803 0.089 0.000 0.845 17 Q CB -0.138 28.647 28.738 0.078 0.000 0.907 17 Q HN 0.157 nan 8.270 nan 0.000 0.439 18 V N 1.481 121.590 119.914 0.325 0.000 2.358 18 V HA -0.213 3.906 4.120 -0.000 0.000 0.246 18 V C 2.029 178.417 176.094 0.491 0.000 1.047 18 V CA 1.680 64.264 62.300 0.473 0.000 1.035 18 V CB -0.484 31.560 31.823 0.367 0.000 0.658 18 V HN 0.365 nan 8.190 nan 0.000 0.452 19 E N -0.447 119.949 120.200 0.327 0.000 2.153 19 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 19 E C 1.998 178.757 176.600 0.266 0.000 0.988 19 E CA 1.411 57.979 56.400 0.280 0.000 0.811 19 E CB -0.239 29.565 29.700 0.173 0.000 0.746 19 E HN 0.644 nan 8.360 nan 0.000 0.466 20 F N 0.629 120.612 119.950 0.055 0.000 2.102 20 F HA -0.254 4.272 4.527 -0.001 0.000 0.298 20 F C 1.806 177.553 175.800 -0.089 0.000 1.105 20 F CA 1.567 59.518 58.000 -0.082 0.000 1.239 20 F CB -0.387 38.462 39.000 -0.253 0.000 0.991 20 F HN -0.020 nan 8.300 nan 0.000 0.474 21 Y N -1.541 118.836 120.300 0.128 0.000 2.274 21 Y HA -0.205 4.344 4.550 -0.001 0.000 0.290 21 Y C 1.737 177.462 175.900 -0.292 0.000 1.145 21 Y CA 1.131 59.144 58.100 -0.144 0.000 1.203 21 Y CB -0.456 37.973 38.460 -0.052 0.000 0.984 21 Y HN 0.020 nan 8.280 nan 0.000 0.533 22 F N -0.372 119.667 119.950 0.149 0.000 2.727 22 F HA 0.088 4.616 4.527 0.001 0.000 0.302 22 F C 1.300 177.097 175.800 -0.004 0.000 1.097 22 F CA -0.549 57.496 58.000 0.076 0.000 1.330 22 F CB -0.355 38.704 39.000 0.097 0.000 1.084 22 F HN -0.199 nan 8.300 nan 0.000 0.578 23 S N -0.505 115.230 115.700 0.057 0.000 2.573 23 S HA -0.023 4.447 4.470 -0.000 0.000 0.277 23 S C 1.130 175.714 174.600 -0.026 0.000 1.346 23 S CA -0.582 57.616 58.200 -0.005 0.000 1.034 23 S CB 0.816 63.957 63.200 -0.099 0.000 0.879 23 S HN 0.153 nan 8.310 nan 0.000 0.528 24 D N 1.446 121.838 120.400 -0.013 0.000 2.116 24 D HA -0.111 4.529 4.640 -0.000 0.000 0.193 24 D C 1.975 178.248 176.300 -0.045 0.000 0.998 24 D CA 1.255 55.245 54.000 -0.016 0.000 0.836 24 D CB -0.637 40.157 40.800 -0.010 0.000 0.951 24 D HN 0.386 nan 8.370 nan 0.000 0.449 25 V N 1.398 121.270 119.914 -0.070 0.000 2.295 25 V HA -0.209 3.910 4.120 -0.000 0.000 0.246 25 V C 2.061 178.080 176.094 -0.124 0.000 1.049 25 V CA 1.573 63.822 62.300 -0.086 0.000 1.024 25 V CB -0.382 31.388 31.823 -0.088 0.000 0.648 25 V HN 0.208 nan 8.190 nan 0.000 0.447 26 N N -0.088 118.487 118.700 -0.208 0.000 2.173 26 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 26 N C 1.870 177.284 175.510 -0.160 0.000 1.025 26 N CA 1.381 54.275 53.050 -0.260 0.000 0.852 26 N CB -0.541 37.625 38.487 -0.536 0.000 0.998 26 N HN 0.367 nan 8.380 nan 0.000 0.427 27 V N 2.087 121.929 119.914 -0.120 0.000 2.392 27 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 27 V C 1.862 177.929 176.094 -0.045 0.000 1.059 27 V CA 1.805 64.065 62.300 -0.067 0.000 1.051 27 V CB -0.370 31.454 31.823 0.001 0.000 0.658 27 V HN 0.327 nan 8.190 nan 0.000 0.455 28 Q N -0.785 118.989 119.800 -0.042 0.000 2.500 28 Q HA -0.073 4.267 4.340 -0.000 0.000 0.213 28 Q C 1.996 177.977 176.000 -0.032 0.000 0.974 28 Q CA 0.954 56.739 55.803 -0.030 0.000 0.918 28 Q CB -0.005 28.718 28.738 -0.026 0.000 0.980 28 Q HN 0.644 nan 8.270 nan 0.000 0.505 29 R N -0.348 120.125 120.500 -0.045 0.000 2.365 29 R HA 0.087 4.427 4.340 -0.000 0.000 0.223 29 R C -0.041 176.240 176.300 -0.032 0.000 0.899 29 R CA -0.058 56.019 56.100 -0.038 0.000 1.059 29 R CB 0.607 30.878 30.300 -0.047 0.000 1.086 29 R HN -0.015 nan 8.270 nan 0.000 0.522 30 D N 1.386 121.762 120.400 -0.039 0.000 2.479 30 D HA 0.152 4.791 4.640 -0.000 0.000 0.218 30 D C 1.040 177.342 176.300 0.004 0.000 1.131 30 D CA -0.113 53.870 54.000 -0.029 0.000 0.916 30 D CB 0.505 41.266 40.800 -0.065 0.000 1.022 30 D HN 0.055 nan 8.370 nan 0.000 0.515 31 I N 2.298 122.884 120.570 0.027 0.000 2.286 31 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 31 I C 2.009 178.164 176.117 0.063 0.000 1.115 31 I CA 0.737 62.059 61.300 0.037 0.000 1.392 31 I CB -0.197 37.830 38.000 0.045 0.000 1.065 31 I HN 0.326 nan 8.210 nan 0.000 0.418 32 F N 1.272 121.198 119.950 -0.039 0.000 2.084 32 F HA -0.233 4.294 4.527 -0.001 0.000 0.296 32 F C 2.222 178.023 175.800 0.002 0.000 1.111 32 F CA 1.506 59.495 58.000 -0.017 0.000 1.224 32 F CB -0.249 38.733 39.000 -0.030 0.000 0.991 32 F HN -0.081 nan 8.300 nan 0.000 0.471 33 L N 1.022 122.291 121.223 0.077 0.000 2.046 33 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 33 L C 2.243 179.077 176.870 -0.060 0.000 1.077 33 L CA 1.877 56.713 54.840 -0.008 0.000 0.747 33 L CB -0.922 41.110 42.059 -0.044 0.000 0.896 33 L HN 0.065 nan 8.230 nan 0.000 0.432 34 K N -0.843 119.533 120.400 -0.041 0.000 2.147 34 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 34 K C 1.964 178.530 176.600 -0.056 0.000 1.049 34 K CA 1.038 57.309 56.287 -0.026 0.000 0.936 34 K CB -0.559 31.932 32.500 -0.015 0.000 0.722 34 K HN 0.566 nan 8.250 nan 0.000 0.446 35 G N 1.969 110.701 108.800 -0.115 0.000 2.402 35 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 35 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 35 G C 0.777 175.579 174.900 -0.164 0.000 1.162 35 G CA 0.502 45.516 45.100 -0.144 0.000 0.777 35 G HN 0.076 nan 8.290 nan 0.000 0.539 39 E N 0.707 120.906 120.200 -0.003 0.000 2.274 39 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 39 E C 0.306 176.919 176.600 0.022 0.000 0.996 39 E CA 1.136 57.537 56.400 0.002 0.000 0.840 39 E CB -0.135 29.563 29.700 -0.003 0.000 0.772 39 E HN 0.868 nan 8.360 nan 0.000 0.491 40 N N -2.406 116.316 118.700 0.038 0.000 2.416 40 N HA 0.347 5.087 4.740 -0.000 0.000 0.276 40 N C -0.174 175.360 175.510 0.040 0.000 1.261 40 N CA -0.283 52.798 53.050 0.052 0.000 0.790 40 N CB 1.232 39.777 38.487 0.097 0.000 1.554 40 N HN -0.155 nan 8.380 nan 0.000 0.481 41 A N -0.105 122.736 122.820 0.035 0.000 2.216 41 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 41 A C 0.995 178.575 177.584 -0.007 0.000 1.160 41 A CA 0.855 52.901 52.037 0.014 0.000 0.725 41 A CB -0.599 18.410 19.000 0.014 0.000 0.784 41 A HN 0.812 nan 8.150 nan 0.000 0.472 42 E N -1.600 118.602 120.200 0.002 0.000 2.472 42 E HA 0.276 4.626 4.350 -0.000 0.000 0.196 42 E C 1.071 177.524 176.600 -0.245 0.000 1.033 42 E CA 0.215 56.549 56.400 -0.110 0.000 0.886 42 E CB 0.112 29.795 29.700 -0.028 0.000 0.944 42 E HN 0.640 nan 8.360 nan 0.000 0.492 43 G N 1.620 110.361 108.800 -0.099 0.000 2.160 43 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 43 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 43 G C -0.048 174.811 174.900 -0.068 0.000 1.008 43 G CA -0.165 44.889 45.100 -0.076 0.000 0.724 43 G HN 0.246 nan 8.290 nan 0.000 0.514 44 F N -0.333 119.624 119.950 0.012 0.000 2.484 44 F HA 0.466 4.994 4.527 0.001 0.000 0.360 44 F C 0.880 176.707 175.800 0.046 0.000 1.101 44 F CA -0.330 57.675 58.000 0.008 0.000 1.251 44 F CB 1.307 40.303 39.000 -0.007 0.000 1.132 44 F HN -0.015 nan 8.300 nan 0.000 0.570 45 V N 3.130 123.240 119.914 0.326 0.000 2.588 45 V HA 0.235 4.355 4.120 -0.000 0.000 0.304 45 V C -0.408 175.794 176.094 0.180 0.000 1.042 45 V CA -1.082 61.365 62.300 0.246 0.000 0.877 45 V CB 1.889 33.940 31.823 0.380 0.000 0.996 45 V HN 0.810 nan 8.190 nan 0.000 0.425 46 S N 5.040 120.793 115.700 0.089 0.000 2.562 46 S HA 0.285 4.755 4.470 -0.000 0.000 0.281 46 S C 1.036 175.646 174.600 0.018 0.000 1.333 46 S CA -0.413 57.807 58.200 0.033 0.000 1.052 46 S CB 0.493 63.694 63.200 0.002 0.000 0.884 46 S HN 0.575 nan 8.310 nan 0.000 0.506 47 L N 1.684 122.912 121.223 0.008 0.000 2.201 47 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 47 L C 2.766 179.606 176.870 -0.051 0.000 1.105 47 L CA 1.635 56.473 54.840 -0.003 0.000 0.775 47 L CB -0.836 41.227 42.059 0.008 0.000 0.913 47 L HN 0.917 nan 8.230 nan 0.000 0.440 48 E N -0.620 119.552 120.200 -0.048 0.000 2.204 48 E HA -0.173 4.176 4.350 -0.000 0.000 0.194 48 E C 1.761 178.294 176.600 -0.111 0.000 0.989 48 E CA 1.563 57.926 56.400 -0.061 0.000 0.824 48 E CB -0.413 29.265 29.700 -0.036 0.000 0.756 48 E HN 0.285 nan 8.360 nan 0.000 0.477 49 T N 1.701 116.176 114.554 -0.132 0.000 2.812 49 T HA -0.006 4.344 4.350 -0.000 0.000 0.264 49 T C 1.839 176.171 174.700 -0.614 0.000 1.042 49 T CA 0.855 62.820 62.100 -0.225 0.000 1.140 49 T CB -0.144 68.655 68.868 -0.116 0.000 0.870 49 T HN 0.135 nan 8.240 nan 0.000 0.445 50 L N 0.690 121.600 121.223 -0.522 0.000 2.131 50 L HA -0.024 4.315 4.340 -0.000 0.000 0.210 50 L C 2.329 178.922 176.870 -0.462 0.000 1.092 50 L CA 1.037 55.476 54.840 -0.669 0.000 0.759 50 L CB -0.662 41.291 42.059 -0.176 0.000 0.903 50 L HN 0.285 nan 8.230 nan 0.000 0.435 51 L N -0.092 120.979 121.223 -0.252 0.000 2.353 51 L HA -0.159 4.181 4.340 -0.000 0.000 0.220 51 L C 2.553 179.355 176.870 -0.113 0.000 1.133 51 L CA 1.545 56.311 54.840 -0.123 0.000 0.798 51 L CB -0.691 41.325 42.059 -0.071 0.000 0.922 51 L HN 0.475 nan 8.230 nan 0.000 0.445 52 T N -3.821 110.608 114.554 -0.208 0.000 3.081 52 T HA 0.042 4.391 4.350 -0.000 0.000 0.255 52 T C 0.615 175.377 174.700 0.103 0.000 1.113 52 T CA -0.232 61.826 62.100 -0.071 0.000 1.082 52 T CB -0.331 68.500 68.868 -0.062 0.000 0.939 52 T HN 0.012 nan 8.240 nan 0.000 0.506 53 F N 2.124 122.003 119.950 -0.117 0.000 2.412 53 F HA 0.347 4.872 4.527 -0.002 0.000 0.348 53 F C 1.925 177.714 175.800 -0.018 0.000 1.102 53 F CA -1.399 56.494 58.000 -0.177 0.000 1.196 53 F CB 1.151 39.834 39.000 -0.529 0.000 1.144 53 F HN -0.019 nan 8.300 nan 0.000 0.541 54 K N 3.254 123.790 120.400 0.226 0.000 2.059 54 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 54 K C 1.741 178.458 176.600 0.196 0.000 1.050 54 K CA 1.769 58.160 56.287 0.173 0.000 0.927 54 K CB -0.028 32.550 32.500 0.130 0.000 0.714 54 K HN 0.653 nan 8.250 nan 0.000 0.447 55 R N -0.011 120.679 120.500 0.316 0.000 2.237 55 R HA -0.044 4.296 4.340 -0.000 0.000 0.219 55 R C 2.114 178.551 176.300 0.228 0.000 1.080 55 R CA 0.799 57.037 56.100 0.230 0.000 0.995 55 R CB 0.104 30.503 30.300 0.166 0.000 0.875 55 R HN 0.121 nan 8.270 nan 0.000 0.462 56 V N 0.780 120.859 119.914 0.275 0.000 2.581 56 V HA -0.120 4.000 4.120 -0.000 0.000 0.240 56 V C 1.848 178.007 176.094 0.108 0.000 1.054 56 V CA 1.430 63.841 62.300 0.185 0.000 1.076 56 V CB -0.422 31.502 31.823 0.168 0.000 0.748 56 V HN 0.313 nan 8.190 nan 0.000 0.474 57 N N 1.658 120.417 118.700 0.099 0.000 2.205 57 N HA -0.205 4.534 4.740 -0.000 0.000 0.186 57 N C 1.772 177.315 175.510 0.055 0.000 1.015 57 N CA 1.943 55.030 53.050 0.062 0.000 0.862 57 N CB -0.198 38.324 38.487 0.059 0.000 0.986 57 N HN 0.516 nan 8.380 nan 0.000 0.429 58 S N -1.559 114.179 115.700 0.063 0.000 2.489 58 S HA 0.029 4.499 4.470 -0.000 0.000 0.228 58 S C 1.730 176.355 174.600 0.042 0.000 0.995 58 S CA 0.725 58.952 58.200 0.046 0.000 0.934 58 S CB -0.076 63.149 63.200 0.041 0.000 0.771 58 S HN 0.147 nan 8.310 nan 0.000 0.522 59 V N 0.060 120.004 119.914 0.049 0.000 2.922 59 V HA 0.291 4.410 4.120 -0.000 0.000 0.242 59 V C 1.088 177.206 176.094 0.040 0.000 1.094 59 V CA 1.216 63.542 62.300 0.043 0.000 1.106 59 V CB 0.483 32.336 31.823 0.049 0.000 0.799 59 V HN 0.643 nan 8.190 nan 0.000 0.474 60 T N -1.032 113.547 114.554 0.042 0.000 2.802 60 T HA 0.399 4.749 4.350 -0.000 0.000 0.311 60 T C 0.042 174.759 174.700 0.028 0.000 1.405 60 T CA 0.421 62.542 62.100 0.034 0.000 1.016 60 T CB 2.003 70.891 68.868 0.033 0.000 1.352 60 T HN 0.237 nan 8.240 nan 0.000 0.498 61 T N -0.727 113.840 114.554 0.022 0.000 3.275 61 T HA 0.351 4.700 4.350 -0.000 0.000 0.298 61 T C -0.494 174.212 174.700 0.009 0.000 0.988 61 T CA -0.346 61.762 62.100 0.014 0.000 0.936 61 T CB 0.108 68.984 68.868 0.014 0.000 1.159 61 T HN 0.460 nan 8.240 nan 0.000 0.519 62 D N 1.857 122.264 120.400 0.012 0.000 2.481 62 D HA 0.330 4.970 4.640 -0.000 0.000 0.246 62 D C 1.586 177.890 176.300 0.008 0.000 1.109 62 D CA -0.682 53.323 54.000 0.009 0.000 0.845 62 D CB 2.142 42.949 40.800 0.012 0.000 1.160 62 D HN 0.022 nan 8.370 nan 0.000 0.534 63 V N 2.840 122.755 119.914 0.001 0.000 2.568 63 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 63 V C 1.833 177.931 176.094 0.006 0.000 1.072 63 V CA 1.287 63.587 62.300 0.001 0.000 1.084 63 V CB -0.705 31.114 31.823 -0.007 0.000 0.676 63 V HN 0.431 nan 8.190 nan 0.000 0.469 64 K N 0.373 120.776 120.400 0.005 0.000 2.148 64 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 64 K C 2.187 178.794 176.600 0.011 0.000 1.050 64 K CA 1.718 58.008 56.287 0.006 0.000 0.942 64 K CB -0.176 32.326 32.500 0.003 0.000 0.724 64 K HN 0.652 nan 8.250 nan 0.000 0.446 65 E N 0.471 120.679 120.200 0.014 0.000 2.158 65 E HA -0.093 4.256 4.350 -0.000 0.000 0.191 65 E C 1.963 178.578 176.600 0.026 0.000 0.982 65 E CA 0.693 57.104 56.400 0.018 0.000 0.823 65 E CB 0.140 29.851 29.700 0.019 0.000 0.766 65 E HN 0.022 nan 8.360 nan 0.000 0.468 66 V N 1.104 121.035 119.914 0.029 0.000 2.427 66 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 66 V C 2.322 178.441 176.094 0.041 0.000 1.051 66 V CA 1.110 63.436 62.300 0.043 0.000 1.048 66 V CB -0.289 31.560 31.823 0.043 0.000 0.666 66 V HN 0.118 nan 8.190 nan 0.000 0.456 67 V N -0.087 119.844 119.914 0.028 0.000 2.295 67 V HA -0.199 3.920 4.120 -0.000 0.000 0.246 67 V C 2.621 178.730 176.094 0.024 0.000 1.049 67 V CA 1.847 64.161 62.300 0.024 0.000 1.024 67 V CB -0.596 31.234 31.823 0.012 0.000 0.648 67 V HN 0.543 nan 8.190 nan 0.000 0.447 68 E N 0.438 120.651 120.200 0.021 0.000 2.106 68 E HA -0.148 4.201 4.350 -0.000 0.000 0.192 68 E C 2.332 178.947 176.600 0.026 0.000 0.984 68 E CA 1.478 57.890 56.400 0.020 0.000 0.806 68 E CB -0.587 29.122 29.700 0.015 0.000 0.750 68 E HN 0.579 nan 8.360 nan 0.000 0.458 69 A N 0.995 123.835 122.820 0.033 0.000 1.930 69 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 69 A C 2.304 179.917 177.584 0.048 0.000 1.175 69 A CA 0.982 53.044 52.037 0.042 0.000 0.627 69 A CB -0.497 18.534 19.000 0.052 0.000 0.815 69 A HN 0.170 nan 8.150 nan 0.000 0.443 70 I N -1.484 119.117 120.570 0.052 0.000 2.406 70 I HA -0.143 4.027 4.170 -0.000 0.000 0.249 70 I C 2.534 178.673 176.117 0.037 0.000 1.122 70 I CA 0.954 62.287 61.300 0.054 0.000 1.431 70 I CB -0.343 37.691 38.000 0.057 0.000 1.087 70 I HN 0.337 nan 8.210 nan 0.000 0.424 71 R N 1.520 122.037 120.500 0.029 0.000 2.159 71 R HA -0.225 4.115 4.340 -0.000 0.000 0.249 71 R C -0.454 175.857 176.300 0.019 0.000 1.136 71 R CA 2.398 58.511 56.100 0.022 0.000 0.951 71 R CB -1.401 28.910 30.300 0.018 0.000 0.876 71 R HN 0.242 nan 8.270 nan 0.000 0.440 72 P HA -0.053 nan 4.420 nan 0.000 0.225 72 P C 0.202 177.513 177.300 0.019 0.000 1.148 72 P CA 0.645 63.756 63.100 0.018 0.000 0.779 72 P CB 0.044 31.756 31.700 0.020 0.000 0.780 73 S N 0.084 115.797 115.700 0.023 0.000 2.558 73 S HA -0.028 4.442 4.470 -0.000 0.000 0.288 73 S C 1.010 175.617 174.600 0.010 0.000 1.318 73 S CA 0.079 58.292 58.200 0.022 0.000 1.056 73 S CB 0.181 63.398 63.200 0.028 0.000 0.853 73 S HN 0.147 nan 8.310 nan 0.000 0.505 74 E N 2.390 122.596 120.200 0.010 0.000 2.498 74 E HA 0.124 4.473 4.350 -0.000 0.000 0.203 74 E C 0.998 177.594 176.600 -0.005 0.000 1.013 74 E CA 0.018 56.420 56.400 0.002 0.000 0.927 74 E CB 0.358 30.061 29.700 0.005 0.000 1.012 74 E HN 0.599 nan 8.360 nan 0.000 0.482 75 K N 0.219 120.618 120.400 -0.003 0.000 2.360 75 K HA 0.236 4.556 4.320 -0.000 0.000 0.196 75 K C 0.293 176.864 176.600 -0.049 0.000 1.049 75 K CA 0.225 56.506 56.287 -0.011 0.000 1.049 75 K CB 0.924 33.435 32.500 0.018 0.000 0.881 75 K HN -0.033 nan 8.250 nan 0.000 0.542 76 L N 0.725 121.915 121.223 -0.055 0.000 2.323 76 L HA 0.512 4.852 4.340 -0.000 0.000 0.265 76 L C -0.812 176.013 176.870 -0.076 0.000 1.012 76 L CA -1.289 53.483 54.840 -0.114 0.000 0.820 76 L CB 2.327 44.324 42.059 -0.104 0.000 1.334 76 L HN -0.322 nan 8.230 nan 0.000 0.427 77 V N 2.505 122.365 119.914 -0.090 0.000 2.577 77 V HA 0.415 4.535 4.120 -0.000 0.000 0.303 77 V C -0.189 175.961 176.094 0.093 0.000 1.042 77 V CA -0.477 61.816 62.300 -0.011 0.000 0.872 77 V CB 2.076 33.879 31.823 -0.033 0.000 0.998 77 V HN 0.498 nan 8.190 nan 0.000 0.423 78 L N 3.525 124.812 121.223 0.108 0.000 2.375 78 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 78 L C 0.969 177.934 176.870 0.159 0.000 1.107 78 L CA -0.038 54.880 54.840 0.130 0.000 0.806 78 L CB 1.764 43.853 42.059 0.050 0.000 1.146 78 L HN 0.878 nan 8.230 nan 0.000 0.447 79 S N 0.210 115.914 115.700 0.008 0.000 2.593 79 S HA 0.015 4.484 4.470 -0.000 0.000 0.269 79 S C 0.868 175.392 174.600 -0.128 0.000 1.334 79 S CA -0.504 57.525 58.200 -0.284 0.000 1.015 79 S CB 1.285 64.007 63.200 -0.797 0.000 0.912 79 S HN 0.692 nan 8.310 nan 0.000 0.541 80 E N 1.266 121.399 120.200 -0.112 0.000 2.130 80 E HA -0.239 4.110 4.350 -0.000 0.000 0.196 80 E C 1.173 177.731 176.600 -0.070 0.000 0.998 80 E CA 2.105 58.468 56.400 -0.061 0.000 0.806 80 E CB -0.387 29.283 29.700 -0.049 0.000 0.738 80 E HN 0.884 nan 8.360 nan 0.000 0.459 81 D N -1.511 118.824 120.400 -0.107 0.000 2.340 81 D HA 0.083 4.723 4.640 -0.000 0.000 0.220 81 D C 1.207 177.461 176.300 -0.076 0.000 1.039 81 D CA 0.719 54.667 54.000 -0.086 0.000 0.866 81 D CB -0.320 40.423 40.800 -0.095 0.000 0.913 81 D HN 0.275 nan 8.370 nan 0.000 0.523 82 G N 0.239 108.990 108.800 -0.080 0.000 2.225 82 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 82 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 82 G C 0.034 174.902 174.900 -0.054 0.000 1.024 82 G CA 0.752 45.821 45.100 -0.053 0.000 0.784 82 G HN 0.429 nan 8.290 nan 0.000 0.507 86 R N 4.153 124.518 120.500 -0.225 0.000 2.836 86 R HA 0.762 5.102 4.340 -0.000 0.000 0.269 86 R C -0.804 175.190 176.300 -0.510 0.000 1.010 86 R CA -1.114 54.682 56.100 -0.507 0.000 0.930 86 R CB 1.905 31.675 30.300 -0.883 0.000 1.218 86 R HN 0.659 nan 8.270 nan 0.000 0.473 87 R N 0.466 120.707 120.500 -0.432 0.000 2.594 87 R HA 0.084 4.424 4.340 -0.000 0.000 0.272 87 R C 1.028 177.207 176.300 -0.202 0.000 1.074 87 R CA -0.325 55.612 56.100 -0.272 0.000 1.105 87 R CB 0.660 30.899 30.300 -0.103 0.000 1.008 87 R HN 0.603 nan 8.270 nan 0.000 0.472 88 R N 1.017 121.436 120.500 -0.135 0.000 2.090 88 R HA -0.035 4.304 4.340 -0.000 0.000 0.228 88 R C -0.274 175.979 176.300 -0.080 0.000 1.110 88 R CA 1.476 57.516 56.100 -0.100 0.000 0.973 88 R CB 0.201 30.463 30.300 -0.063 0.000 0.869 88 R HN 0.587 nan 8.270 nan 0.000 0.440 89 D N 0.715 121.079 120.400 -0.060 0.000 2.193 89 D HA 0.266 4.906 4.640 -0.000 0.000 0.249 89 D C -2.334 173.942 176.300 -0.039 0.000 1.034 89 D CA -1.782 52.193 54.000 -0.041 0.000 0.902 89 D CB 1.117 41.904 40.800 -0.021 0.000 1.182 89 D HN 0.023 nan 8.370 nan 0.000 0.436 90 P HA 0.109 nan 4.420 nan 0.000 0.272 90 P C 0.099 177.392 177.300 -0.012 0.000 1.230 90 P CA -0.392 62.691 63.100 -0.028 0.000 0.788 90 P CB 0.662 32.347 31.700 -0.025 0.000 0.949 91 L N 2.852 124.071 121.223 -0.007 0.000 2.514 91 L HA 0.062 4.401 4.340 -0.000 0.000 0.280 91 L C -1.442 175.426 176.870 -0.002 0.000 1.223 91 L CA -1.233 53.609 54.840 0.003 0.000 0.864 91 L CB -0.732 41.329 42.059 0.004 0.000 1.118 91 L HN 0.364 nan 8.230 nan 0.000 0.494 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 92 P CB 0.000 31.697 31.700 -0.005 0.000 0.726