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 3oas_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.612 174.600 0.020 0.000 0.000 1 S CA 0.000 58.212 58.200 0.020 0.000 0.000 1 S CB 0.000 63.211 63.200 0.018 0.000 0.000 2 R N 0.405 120.916 120.500 0.019 0.000 3.679 2 R HA -0.160 4.180 4.340 -0.000 0.000 0.268 2 R C 0.518 176.827 176.300 0.014 0.000 1.129 2 R CA 1.163 57.273 56.100 0.016 0.000 0.747 2 R CB -2.909 27.403 30.300 0.020 0.000 1.116 2 R HN 1.215 nan 8.270 nan 0.000 0.488 3 V N -2.403 117.521 119.914 0.018 0.000 2.382 3 V HA 0.005 4.125 4.120 -0.000 0.000 0.250 3 V C 1.995 178.099 176.094 0.017 0.000 1.069 3 V CA -0.077 62.234 62.300 0.020 0.000 1.130 3 V CB 0.506 32.345 31.823 0.026 0.000 1.165 3 V HN 0.393 nan 8.190 nan 0.000 0.483 4 C N 3.287 122.593 119.300 0.010 0.000 2.413 4 C HA -0.060 4.400 4.460 -0.000 0.000 0.292 4 C C 2.149 177.145 174.990 0.011 0.000 1.435 4 C CA 1.405 60.424 59.018 0.002 0.000 1.791 4 C CB -1.414 26.324 27.740 -0.003 0.000 1.784 4 C HN 1.233 nan 8.230 nan 0.000 0.548 5 Q N -1.604 118.209 119.800 0.021 0.000 1.988 5 Q HA -0.338 4.002 4.340 -0.000 0.000 0.203 5 Q C 1.473 177.484 176.000 0.018 0.000 2.861 5 Q CA 3.059 58.882 55.803 0.032 0.000 0.386 5 Q CB -1.731 27.034 28.738 0.046 0.000 0.694 5 Q HN 0.533 nan 8.270 nan 0.000 0.429 6 V N -0.148 119.765 119.914 -0.002 0.000 2.237 6 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 6 V C 1.671 177.754 176.094 -0.019 0.000 1.046 6 V CA 3.435 65.719 62.300 -0.027 0.000 1.007 6 V CB -0.489 31.297 31.823 -0.061 0.000 0.638 6 V HN 0.870 nan 8.190 nan 0.000 0.445 7 T N -3.399 111.146 114.554 -0.015 0.000 3.085 7 T HA 0.378 4.728 4.350 -0.000 0.000 0.264 7 T C 1.416 176.112 174.700 -0.005 0.000 1.019 7 T CA 0.676 62.769 62.100 -0.012 0.000 0.910 7 T CB 0.134 68.992 68.868 -0.016 0.000 1.059 7 T HN 1.552 nan 8.240 nan 0.000 0.542 8 G N 2.465 111.265 108.800 -0.000 0.000 2.321 8 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.287 8 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.287 8 G C -0.037 174.865 174.900 0.004 0.000 1.018 8 G CA 0.319 45.422 45.100 0.004 0.000 0.855 8 G HN 0.686 nan 8.290 nan 0.000 0.507 9 K N -0.164 120.237 120.400 0.001 0.000 2.436 9 K HA 0.421 4.741 4.320 -0.000 0.000 0.275 9 K C 0.939 177.545 176.600 0.010 0.000 0.999 9 K CA 0.277 56.566 56.287 0.003 0.000 0.980 9 K CB 0.592 33.093 32.500 0.001 0.000 0.919 9 K HN 0.404 nan 8.250 nan 0.000 0.484 10 R N 1.948 122.457 120.500 0.015 0.000 2.867 10 R HA 0.349 4.689 4.340 -0.000 0.000 0.268 10 R C -2.591 173.730 176.300 0.034 0.000 1.014 10 R CA -2.178 53.935 56.100 0.022 0.000 0.946 10 R CB 1.279 31.590 30.300 0.019 0.000 1.208 10 R HN 0.457 nan 8.270 nan 0.000 0.477 11 P HA 0.014 nan 4.420 nan 0.000 0.265 11 P C -0.437 176.899 177.300 0.060 0.000 1.222 11 P CA -0.028 63.103 63.100 0.052 0.000 0.767 11 P CB 0.564 32.287 31.700 0.039 0.000 0.801 12 V N 1.379 121.348 119.914 0.092 0.000 2.581 12 V HA 0.657 4.777 4.120 -0.000 0.000 0.303 12 V C 0.233 176.418 176.094 0.152 0.000 1.041 12 V CA -0.764 61.595 62.300 0.099 0.000 0.907 12 V CB 1.475 33.347 31.823 0.082 0.000 0.994 12 V HN 0.569 nan 8.190 nan 0.000 0.442 13 T N 2.210 116.833 114.554 0.115 0.000 2.749 13 T HA 0.756 5.106 4.350 -0.000 0.000 0.295 13 T C 0.428 175.236 174.700 0.179 0.000 0.936 13 T CA 0.272 62.441 62.100 0.114 0.000 1.060 13 T CB 0.655 69.558 68.868 0.058 0.000 0.904 13 T HN 1.451 nan 8.240 nan 0.000 0.500 14 G N 2.430 111.382 108.800 0.253 0.000 3.209 14 G HA2 0.587 4.547 3.960 -0.000 0.000 0.236 14 G HA3 0.587 4.547 3.960 -0.000 0.000 0.236 14 G C -0.927 174.066 174.900 0.155 0.000 1.329 14 G CA -0.993 44.330 45.100 0.371 0.000 1.015 14 G HN 0.711 nan 8.290 nan 0.000 0.571 15 N N 0.212 119.017 118.700 0.176 0.000 2.269 15 N HA 0.237 4.977 4.740 -0.000 0.000 0.304 15 N C 0.426 175.934 175.510 -0.003 0.000 1.072 15 N CA -0.720 52.360 53.050 0.050 0.000 0.802 15 N CB 2.374 40.894 38.487 0.055 0.000 1.348 15 N HN 0.372 nan 8.380 nan 0.000 0.484 16 N N 1.473 120.140 118.700 -0.054 0.000 2.047 16 N HA -0.037 4.703 4.740 -0.000 0.000 0.193 16 N C -0.372 175.113 175.510 -0.042 0.000 1.055 16 N CA 1.150 54.157 53.050 -0.072 0.000 0.847 16 N CB 0.033 38.476 38.487 -0.073 0.000 1.038 16 N HN 0.460 nan 8.380 nan 0.000 0.427 17 R N 0.986 121.465 120.500 -0.035 0.000 2.496 17 R HA -0.090 4.250 4.340 -0.000 0.000 0.326 17 R C -0.143 176.104 176.300 -0.089 0.000 1.032 17 R CA 0.132 56.208 56.100 -0.039 0.000 0.827 17 R CB -2.066 28.223 30.300 -0.018 0.000 2.368 17 R HN 0.439 nan 8.270 nan 0.000 0.490 18 S N 1.178 116.825 115.700 -0.088 0.000 2.640 18 S HA 0.388 4.858 4.470 -0.000 0.000 0.262 18 S C 0.584 175.075 174.600 -0.183 0.000 1.232 18 S CA -0.604 57.505 58.200 -0.151 0.000 0.988 18 S CB 0.661 63.843 63.200 -0.031 0.000 1.034 18 S HN 0.572 nan 8.310 nan 0.000 0.569 19 H N -0.477 118.597 119.070 0.006 0.000 2.745 19 H HA 0.496 5.051 4.556 -0.000 0.000 0.373 19 H C 1.474 176.805 175.328 0.005 0.000 1.226 19 H CA 0.386 56.437 56.048 0.006 0.000 1.435 19 H CB -0.170 29.595 29.762 0.005 0.000 1.461 19 H HN 1.000 nan 8.280 nan 0.000 0.616 20 A N 0.086 122.983 122.820 0.130 0.000 4.159 20 A HA -0.296 4.024 4.320 -0.000 0.000 0.263 20 A C 1.167 178.776 177.584 0.042 0.000 0.889 20 A CA 1.149 53.228 52.037 0.070 0.000 1.227 20 A CB -2.121 16.918 19.000 0.065 0.000 1.051 20 A HN 0.804 nan 8.150 nan 0.000 0.820 21 L N -2.363 118.878 121.223 0.030 0.000 3.938 21 L HA -0.184 4.156 4.340 -0.000 0.000 0.405 21 L C -0.204 176.671 176.870 0.007 0.000 1.202 21 L CA 0.350 55.196 54.840 0.010 0.000 0.920 21 L CB -2.139 39.928 42.059 0.014 0.000 2.054 21 L HN 0.733 nan 8.230 nan 0.000 0.815 22 N N 1.748 120.453 118.700 0.007 0.000 2.405 22 N HA 0.464 5.204 4.740 -0.000 0.000 0.260 22 N C 0.489 175.997 175.510 -0.003 0.000 1.152 22 N CA 0.671 53.724 53.050 0.005 0.000 0.948 22 N CB 1.200 39.692 38.487 0.009 0.000 1.111 22 N HN 0.380 nan 8.380 nan 0.000 0.485 23 A N 2.431 125.250 122.820 -0.001 0.000 2.354 23 A HA 0.470 4.790 4.320 -0.000 0.000 0.281 23 A C 0.325 177.906 177.584 -0.005 0.000 1.174 23 A CA -0.429 51.607 52.037 -0.002 0.000 0.828 23 A CB -0.066 18.937 19.000 0.005 0.000 1.099 23 A HN 0.604 nan 8.150 nan 0.000 0.516 24 T N 1.121 115.667 114.554 -0.013 0.000 3.066 24 T HA 0.397 4.747 4.350 -0.000 0.000 0.318 24 T C -0.670 174.013 174.700 -0.028 0.000 0.979 24 T CA -1.146 60.944 62.100 -0.017 0.000 1.025 24 T CB 0.705 69.562 68.868 -0.019 0.000 1.002 24 T HN 0.550 nan 8.240 nan 0.000 0.453 25 K N 2.741 123.129 120.400 -0.019 0.000 2.490 25 K HA -0.170 4.150 4.320 -0.000 0.000 0.264 25 K C 1.173 177.736 176.600 -0.062 0.000 1.027 25 K CA 0.515 56.788 56.287 -0.025 0.000 1.139 25 K CB 0.530 33.023 32.500 -0.011 0.000 0.792 25 K HN 1.000 nan 8.250 nan 0.000 0.479 26 R N 2.092 122.525 120.500 -0.111 0.000 2.221 26 R HA 0.086 4.426 4.340 -0.000 0.000 0.195 26 R C -0.033 176.114 176.300 -0.255 0.000 0.956 26 R CA 0.073 56.049 56.100 -0.208 0.000 1.064 26 R CB 0.349 30.457 30.300 -0.320 0.000 1.049 26 R HN 0.611 nan 8.270 nan 0.000 0.534 27 R N 0.617 120.985 120.500 -0.220 0.000 1.654 27 R HA -0.145 4.195 4.340 -0.000 0.000 0.396 27 R C -1.609 174.566 176.300 -0.209 0.000 1.258 27 R CA 0.078 56.110 56.100 -0.113 0.000 1.036 27 R CB -1.039 29.229 30.300 -0.054 0.000 3.126 27 R HN 0.226 nan 8.270 nan 0.000 0.490 28 F N 5.621 125.572 119.950 0.002 0.000 2.370 28 F HA 0.661 5.188 4.527 -0.000 0.000 0.319 28 F C 0.815 176.618 175.800 0.006 0.000 1.129 28 F CA -0.194 57.808 58.000 0.004 0.000 1.109 28 F CB 0.777 39.778 39.000 0.003 0.000 1.262 28 F HN 0.447 nan 8.300 nan 0.000 0.534 29 L N -0.641 120.696 121.223 0.191 0.000 2.838 29 L HA 0.760 5.100 4.340 -0.000 0.000 0.266 29 L C -3.138 173.785 176.870 0.088 0.000 1.040 29 L CA -1.866 53.040 54.840 0.109 0.000 0.906 29 L CB 0.305 42.404 42.059 0.067 0.000 1.501 29 L HN 0.288 nan 8.230 nan 0.000 0.407 30 P HA 0.398 nan 4.420 nan 0.000 0.287 30 P C -1.538 175.783 177.300 0.035 0.000 1.270 30 P CA -0.414 62.710 63.100 0.041 0.000 0.844 30 P CB 0.945 32.657 31.700 0.020 0.000 1.068 31 N N 2.556 121.276 118.700 0.034 0.000 2.482 31 N HA 0.258 4.998 4.740 -0.000 0.000 0.242 31 N C -0.532 174.879 175.510 -0.164 0.000 1.100 31 N CA -0.766 52.316 53.050 0.054 0.000 0.946 31 N CB 0.248 38.846 38.487 0.184 0.000 1.227 31 N HN 0.139 nan 8.380 nan 0.000 0.508 32 L N 3.569 124.707 121.223 -0.141 0.000 2.296 32 L HA 0.301 4.641 4.340 -0.000 0.000 0.286 32 L C 0.442 177.196 176.870 -0.193 0.000 1.023 32 L CA -0.523 54.162 54.840 -0.258 0.000 0.812 32 L CB 0.597 42.609 42.059 -0.078 0.000 1.223 32 L HN 0.810 nan 8.230 nan 0.000 0.421 33 H N 0.156 119.257 119.070 0.051 0.000 3.411 33 H HA 0.274 4.830 4.556 -0.000 0.000 0.232 33 H C -0.156 175.203 175.328 0.052 0.000 1.322 33 H CA -0.420 55.654 56.048 0.043 0.000 1.077 33 H CB 0.387 30.169 29.762 0.034 0.000 2.741 33 H HN 0.522 nan 8.280 nan 0.000 0.596 34 S N 0.973 116.728 115.700 0.091 0.000 3.568 34 S HA -0.228 4.242 4.470 -0.000 0.000 0.835 34 S C -0.456 174.241 174.600 0.162 0.000 1.288 34 S CA 0.962 59.228 58.200 0.110 0.000 0.971 34 S CB -0.426 62.820 63.200 0.077 0.000 0.503 34 S HN 1.002 nan 8.310 nan 0.000 0.380 35 H N 0.315 119.378 119.070 -0.011 0.000 3.143 35 H HA 0.343 4.899 4.556 -0.000 0.000 0.303 35 H C -0.842 174.340 175.328 -0.242 0.000 1.109 35 H CA -0.545 55.402 56.048 -0.168 0.000 1.494 35 H CB 0.593 30.186 29.762 -0.282 0.000 2.132 35 H HN 0.603 nan 8.280 nan 0.000 0.433 36 R N 4.294 124.552 120.500 -0.403 0.000 2.298 36 R HA 0.277 4.617 4.340 -0.000 0.000 0.310 36 R C -0.881 175.378 176.300 -0.068 0.000 1.068 36 R CA -0.171 55.848 56.100 -0.134 0.000 0.957 36 R CB 0.603 30.769 30.300 -0.223 0.000 1.003 36 R HN 0.174 nan 8.270 nan 0.000 0.454 37 F N 1.612 121.787 119.950 0.374 0.000 2.470 37 F HA 0.327 4.854 4.527 -0.000 0.000 0.329 37 F C 0.222 176.351 175.800 0.549 0.000 1.072 37 F CA -0.643 57.605 58.000 0.412 0.000 0.989 37 F CB 1.256 40.389 39.000 0.222 0.000 1.193 37 F HN 0.432 nan 8.300 nan 0.000 0.481 38 W N 3.808 125.349 121.300 0.402 0.000 2.390 38 W HA 0.472 5.132 4.660 -0.000 0.000 0.312 38 W C -0.035 176.512 176.519 0.046 0.000 1.123 38 W CA -0.811 56.571 57.345 0.061 0.000 1.202 38 W CB 1.814 31.280 29.460 0.010 0.000 1.251 38 W HN 0.466 nan 8.180 nan 0.000 0.511 39 V N 1.250 120.750 119.914 -0.691 0.000 3.570 39 V HA 0.125 4.245 4.120 -0.000 0.000 0.257 39 V C 1.164 176.764 176.094 -0.822 0.000 1.272 39 V CA 0.900 62.850 62.300 -0.583 0.000 1.079 39 V CB 0.521 32.127 31.823 -0.362 0.000 0.829 39 V HN 0.794 nan 8.190 nan 0.000 0.454 40 E N 0.774 120.046 120.200 -1.546 0.000 4.474 40 E HA -0.358 3.992 4.350 -0.000 0.000 0.187 40 E C 1.759 178.037 176.600 -0.536 0.000 1.300 40 E CA 2.539 58.355 56.400 -0.974 0.000 2.301 40 E CB -1.896 27.500 29.700 -0.506 0.000 1.864 40 E HN 0.682 nan 8.360 nan 0.000 0.361 41 S N 0.725 116.193 115.700 -0.386 0.000 2.427 41 S HA -0.244 4.226 4.470 -0.000 0.000 0.231 41 S C 1.849 176.334 174.600 -0.192 0.000 1.045 41 S CA 2.032 60.097 58.200 -0.225 0.000 1.154 41 S CB -0.396 62.700 63.200 -0.173 0.000 1.093 41 S HN 0.422 nan 8.310 nan 0.000 0.422 42 E N 0.496 120.583 120.200 -0.188 0.000 2.418 42 E HA -0.031 4.319 4.350 -0.000 0.000 0.197 42 E C 0.060 176.579 176.600 -0.135 0.000 1.026 42 E CA 0.228 56.562 56.400 -0.110 0.000 0.862 42 E CB 0.083 29.757 29.700 -0.043 0.000 0.799 42 E HN 0.199 nan 8.360 nan 0.000 0.518 43 K N 0.076 120.297 120.400 -0.299 0.000 3.161 43 K HA -0.205 4.115 4.320 -0.000 0.000 0.270 43 K C -1.135 175.435 176.600 -0.050 0.000 1.115 43 K CA 1.107 57.228 56.287 -0.278 0.000 0.789 43 K CB -1.366 31.095 32.500 -0.066 0.000 1.256 43 K HN 0.426 nan 8.250 nan 0.000 0.492 44 R N -1.703 118.735 120.500 -0.102 0.000 2.733 44 R HA 0.509 4.849 4.340 -0.000 0.000 0.272 44 R C -1.057 175.382 176.300 0.231 0.000 1.029 44 R CA -1.043 55.183 56.100 0.209 0.000 0.888 44 R CB 0.598 30.989 30.300 0.152 0.000 1.251 44 R HN -0.065 nan 8.270 nan 0.000 0.464 45 F N 1.610 121.808 119.950 0.413 0.000 2.424 45 F HA 0.316 4.843 4.527 -0.000 0.000 0.356 45 F C 0.343 176.277 175.800 0.224 0.000 1.110 45 F CA -0.600 57.603 58.000 0.338 0.000 1.161 45 F CB 1.988 41.113 39.000 0.210 0.000 1.115 45 F HN 0.281 nan 8.300 nan 0.000 0.507 46 V N 1.017 121.181 119.914 0.417 0.000 2.357 46 V HA 0.471 4.591 4.120 -0.000 0.000 0.284 46 V C -0.027 176.276 176.094 0.350 0.000 1.018 46 V CA -0.702 61.783 62.300 0.309 0.000 0.841 46 V CB 0.951 32.891 31.823 0.195 0.000 0.991 46 V HN 0.746 nan 8.190 nan 0.000 0.437 47 T N 6.089 120.796 114.554 0.256 0.000 2.817 47 T HA 0.684 5.034 4.350 -0.000 0.000 0.293 47 T C -0.672 174.169 174.700 0.234 0.000 0.964 47 T CA -0.272 61.956 62.100 0.214 0.000 1.085 47 T CB 0.388 69.323 68.868 0.111 0.000 0.921 47 T HN 0.689 nan 8.240 nan 0.000 0.502 48 L N 4.594 125.992 121.223 0.291 0.000 2.470 48 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 48 L C 0.339 177.327 176.870 0.196 0.000 0.964 48 L CA -1.025 53.956 54.840 0.236 0.000 0.839 48 L CB 2.204 44.400 42.059 0.227 0.000 1.276 48 L HN 0.653 nan 8.230 nan 0.000 0.403 49 R N 2.798 123.369 120.500 0.118 0.000 2.413 49 R HA 0.231 4.571 4.340 -0.000 0.000 0.333 49 R C -0.140 176.185 176.300 0.042 0.000 1.074 49 R CA -0.077 56.063 56.100 0.066 0.000 0.982 49 R CB 0.044 30.370 30.300 0.044 0.000 0.981 49 R HN 0.453 nan 8.270 nan 0.000 0.452 50 V N -0.801 119.129 119.914 0.026 0.000 3.182 50 V HA 0.709 4.829 4.120 -0.000 0.000 0.311 50 V C 0.122 176.161 176.094 -0.091 0.000 1.221 50 V CA -0.971 61.332 62.300 0.005 0.000 1.060 50 V CB 2.027 33.901 31.823 0.084 0.000 1.164 50 V HN 0.635 nan 8.190 nan 0.000 0.466 51 S N 0.037 115.701 115.700 -0.059 0.000 2.726 51 S HA 0.919 5.389 4.470 -0.000 0.000 0.308 51 S C 0.094 174.676 174.600 -0.030 0.000 1.115 51 S CA -0.286 57.869 58.200 -0.075 0.000 0.965 51 S CB 1.377 64.556 63.200 -0.035 0.000 1.145 51 S HN 2.001 nan 8.310 nan 0.000 0.532 52 A N 0.933 123.754 122.820 0.001 0.000 2.351 52 A HA 0.572 4.892 4.320 -0.000 0.000 0.257 52 A C 1.199 178.791 177.584 0.013 0.000 1.087 52 A CA 0.224 52.278 52.037 0.028 0.000 0.798 52 A CB -0.098 18.934 19.000 0.053 0.000 1.033 52 A HN 1.291 nan 8.150 nan 0.000 0.488 53 K N 0.032 120.439 120.400 0.012 0.000 4.770 53 K HA -0.242 4.078 4.320 -0.000 0.000 0.417 53 K C 1.207 177.804 176.600 -0.005 0.000 0.474 53 K CA 2.687 58.976 56.287 0.003 0.000 1.797 53 K CB -1.993 30.508 32.500 0.001 0.000 1.001 53 K HN 1.425 nan 8.250 nan 0.000 0.567 54 G N 0.625 109.421 108.800 -0.006 0.000 2.559 54 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.216 54 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.216 54 G C 1.561 176.459 174.900 -0.003 0.000 1.126 54 G CA 0.985 46.078 45.100 -0.012 0.000 0.778 54 G HN 0.435 nan 8.290 nan 0.000 0.543 55 M N -1.360 118.247 119.600 0.013 0.000 2.800 55 M HA 0.222 4.702 4.480 -0.000 0.000 0.257 55 M C 2.423 178.732 176.300 0.014 0.000 1.309 55 M CA -0.009 55.313 55.300 0.036 0.000 1.202 55 M CB 0.140 32.761 32.600 0.034 0.000 1.273 55 M HN 0.114 nan 8.290 nan 0.000 0.528 56 R N 0.383 120.888 120.500 0.009 0.000 2.170 56 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 56 R C 1.846 178.142 176.300 -0.007 0.000 1.145 56 R CA 1.297 57.400 56.100 0.005 0.000 0.984 56 R CB -0.183 30.120 30.300 0.005 0.000 0.869 56 R HN 0.220 nan 8.270 nan 0.000 0.455 57 V N 0.667 120.571 119.914 -0.018 0.000 2.488 57 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 57 V C 1.943 178.008 176.094 -0.049 0.000 1.046 57 V CA 1.456 63.737 62.300 -0.031 0.000 1.053 57 V CB -0.033 31.769 31.823 -0.035 0.000 0.679 57 V HN 0.322 nan 8.190 nan 0.000 0.458 58 I N 0.098 120.628 120.570 -0.066 0.000 3.291 58 I HA -0.061 4.109 4.170 -0.000 0.000 0.279 58 I C 1.465 177.545 176.117 -0.062 0.000 1.294 58 I CA 0.652 61.885 61.300 -0.113 0.000 1.428 58 I CB -0.305 37.562 38.000 -0.221 0.000 1.070 58 I HN 0.318 nan 8.210 nan 0.000 0.478 59 D N 0.755 121.143 120.400 -0.020 0.000 2.305 59 D HA -0.042 4.598 4.640 -0.000 0.000 0.206 59 D C 1.879 178.175 176.300 -0.007 0.000 0.974 59 D CA 0.793 54.795 54.000 0.004 0.000 0.871 59 D CB 0.432 41.243 40.800 0.018 0.000 0.947 59 D HN 0.292 nan 8.370 nan 0.000 0.516 60 K N 0.699 121.088 120.400 -0.018 0.000 2.467 60 K HA 0.092 4.412 4.320 -0.000 0.000 0.231 60 K C 1.740 178.323 176.600 -0.029 0.000 1.065 60 K CA -0.184 56.092 56.287 -0.018 0.000 1.004 60 K CB 0.373 32.863 32.500 -0.016 0.000 1.309 60 K HN -0.279 nan 8.250 nan 0.000 0.462 61 K N 0.023 120.402 120.400 -0.036 0.000 2.163 61 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 61 K C 0.377 176.947 176.600 -0.051 0.000 1.048 61 K CA 1.411 57.673 56.287 -0.042 0.000 0.928 61 K CB -0.298 32.173 32.500 -0.048 0.000 0.716 61 K HN 0.596 nan 8.250 nan 0.000 0.459 62 G N -0.668 108.093 108.800 -0.064 0.000 2.697 62 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.684 62 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.684 62 G C 0.377 175.207 174.900 -0.116 0.000 1.274 62 G CA -0.468 44.588 45.100 -0.072 0.000 0.806 62 G HN 0.012 nan 8.290 nan 0.000 0.644 63 I N 0.433 120.928 120.570 -0.125 0.000 2.094 63 I HA -0.229 3.941 4.170 -0.000 0.000 0.236 63 I C 2.112 178.108 176.117 -0.201 0.000 1.016 63 I CA 2.482 63.669 61.300 -0.189 0.000 1.294 63 I CB -0.636 37.284 38.000 -0.132 0.000 1.006 63 I HN 0.581 nan 8.210 nan 0.000 0.397 64 D N 0.329 120.641 120.400 -0.146 0.000 2.117 64 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 64 D C 2.249 178.491 176.300 -0.097 0.000 0.982 64 D CA 2.177 56.103 54.000 -0.123 0.000 0.828 64 D CB -0.293 40.452 40.800 -0.093 0.000 0.967 64 D HN 0.465 nan 8.370 nan 0.000 0.464 65 T N 1.107 115.610 114.554 -0.085 0.000 2.699 65 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 65 T C 2.209 176.866 174.700 -0.073 0.000 1.036 65 T CA 0.726 62.787 62.100 -0.064 0.000 1.147 65 T CB -0.265 68.569 68.868 -0.057 0.000 0.862 65 T HN -0.007 nan 8.240 nan 0.000 0.446 66 V N 0.970 120.816 119.914 -0.114 0.000 2.667 66 V HA 0.013 4.133 4.120 -0.000 0.000 0.252 66 V C 2.040 178.053 176.094 -0.134 0.000 1.065 66 V CA 1.163 63.384 62.300 -0.132 0.000 1.083 66 V CB -0.542 31.163 31.823 -0.197 0.000 0.692 66 V HN 0.447 nan 8.190 nan 0.000 0.468 67 L N -0.104 121.024 121.223 -0.158 0.000 2.591 67 L HA 0.189 4.529 4.340 -0.000 0.000 0.228 67 L C 2.345 179.262 176.870 0.079 0.000 1.133 67 L CA 0.592 55.362 54.840 -0.116 0.000 0.880 67 L CB -0.562 41.334 42.059 -0.272 0.000 1.033 67 L HN 0.266 nan 8.230 nan 0.000 0.450 68 A N 0.227 123.056 122.820 0.015 0.000 1.841 68 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 68 A C 1.354 178.966 177.584 0.046 0.000 1.195 68 A CA 0.847 52.900 52.037 0.027 0.000 0.611 68 A CB -0.232 18.766 19.000 -0.004 0.000 0.835 68 A HN 0.351 nan 8.150 nan 0.000 0.443 69 E N -1.261 118.959 120.200 0.032 0.000 3.368 69 E HA 0.360 4.710 4.350 -0.000 0.000 0.320 69 E C 0.947 177.601 176.600 0.091 0.000 1.507 69 E CA 0.352 56.775 56.400 0.039 0.000 1.600 69 E CB -0.003 29.708 29.700 0.018 0.000 1.117 69 E HN 0.343 nan 8.360 nan 0.000 0.726 70 L N -2.157 119.114 121.223 0.080 0.000 3.461 70 L HA -0.473 3.867 4.340 -0.000 0.000 0.094 70 L C 2.040 178.940 176.870 0.050 0.000 4.424 70 L CA 2.100 57.014 54.840 0.123 0.000 0.523 70 L CB -1.145 41.101 42.059 0.311 0.000 3.542 70 L HN 0.498 nan 8.230 nan 0.000 0.792 71 R N 0.693 121.218 120.500 0.042 0.000 2.189 71 R HA 0.062 4.402 4.340 -0.000 0.000 0.218 71 R C 1.917 178.193 176.300 -0.040 0.000 1.074 71 R CA 1.131 57.172 56.100 -0.099 0.000 0.991 71 R CB -0.085 30.142 30.300 -0.123 0.000 0.883 71 R HN 0.559 nan 8.270 nan 0.000 0.457 72 A N 0.069 122.890 122.820 0.002 0.000 2.239 72 A HA -0.007 4.313 4.320 -0.000 0.000 0.209 72 A C 1.285 178.865 177.584 -0.007 0.000 1.171 72 A CA 0.650 52.685 52.037 -0.003 0.000 0.768 72 A CB 0.039 19.043 19.000 0.007 0.000 0.790 72 A HN 0.241 nan 8.150 nan 0.000 0.478 73 R N -2.322 118.171 120.500 -0.011 0.000 2.555 73 R HA 0.308 4.648 4.340 -0.000 0.000 0.312 73 R C 0.728 177.012 176.300 -0.027 0.000 0.938 73 R CA 0.617 56.710 56.100 -0.012 0.000 1.112 73 R CB 0.506 30.807 30.300 0.001 0.000 1.535 73 R HN 0.642 nan 8.270 nan 0.000 0.525 74 G N 1.809 110.577 108.800 -0.053 0.000 2.401 74 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.283 74 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.283 74 G C -0.590 174.262 174.900 -0.080 0.000 1.117 74 G CA -0.251 44.801 45.100 -0.081 0.000 1.051 74 G HN 0.335 nan 8.290 nan 0.000 0.510 75 E N 0.887 121.026 120.200 -0.101 0.000 3.312 75 E HA 0.338 4.688 4.350 -0.000 0.000 0.215 75 E C 1.007 177.548 176.600 -0.098 0.000 1.160 75 E CA -0.181 56.191 56.400 -0.046 0.000 1.267 75 E CB 0.356 30.081 29.700 0.042 0.000 1.361 75 E HN 0.931 nan 8.360 nan 0.000 0.433 76 K N 0.736 121.042 120.400 -0.157 0.000 2.147 76 K HA -0.397 3.923 4.320 -0.000 0.000 0.260 76 K C 0.099 176.497 176.600 -0.337 0.000 1.616 76 K CA 1.063 57.259 56.287 -0.152 0.000 0.716 76 K CB -1.591 30.908 32.500 -0.001 0.000 0.803 76 K HN 0.305 nan 8.250 nan 0.000 0.884 77 Y N 0.000 120.318 120.300 0.031 0.000 0.000 77 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 77 Y CA 0.000 58.122 58.100 0.037 0.000 0.000 77 Y CB 0.000 38.484 38.460 0.040 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000