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 3dhh_1_C DATA FIRST_RESID 2 DATA SEQUENCE SAFPVHAAFE KDFLVQLVVV DLNDSMDQVA EKVAYHCVNR RVAPREGVMR DATA SEQUENCE VRKHRSTELF PRDMTIAESG LNPTEVIDVV FEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.637 174.600 0.062 0.000 1.055 2 S CA 0.000 58.223 58.200 0.039 0.000 1.107 2 S CB 0.000 63.210 63.200 0.016 0.000 0.593 3 A N 1.529 124.381 122.820 0.053 0.000 2.565 3 A HA 0.554 4.874 4.320 0.000 0.000 0.237 3 A C -0.469 177.190 177.584 0.126 0.000 1.053 3 A CA 0.472 52.547 52.037 0.064 0.000 0.755 3 A CB -0.264 18.747 19.000 0.020 0.000 0.980 3 A HN 1.238 nan 8.150 nan 0.000 0.506 4 F N 5.389 125.311 119.950 -0.048 0.000 2.659 4 F HA 0.493 5.020 4.527 0.000 0.000 0.342 4 F C -2.478 173.280 175.800 -0.071 0.000 1.168 4 F CA -2.271 55.696 58.000 -0.055 0.000 1.003 4 F CB 2.467 41.434 39.000 -0.054 0.000 1.267 4 F HN 0.384 nan 8.300 nan 0.000 0.463 5 P HA 0.325 nan 4.420 nan 0.000 0.281 5 P C -1.124 175.963 177.300 -0.355 0.000 1.252 5 P CA -0.100 62.829 63.100 -0.285 0.000 0.778 5 P CB 1.802 33.319 31.700 -0.304 0.000 0.895 6 V N 0.983 120.773 119.914 -0.206 0.000 3.074 6 V HA 0.603 4.723 4.120 0.000 0.000 0.314 6 V C -0.730 175.184 176.094 -0.300 0.000 1.117 6 V CA -1.030 61.172 62.300 -0.163 0.000 1.014 6 V CB 1.625 33.491 31.823 0.071 0.000 1.057 6 V HN 0.462 nan 8.190 nan 0.000 0.438 7 H N 1.163 120.224 119.070 -0.014 0.000 2.476 7 H HA 0.846 5.402 4.556 -0.000 0.000 0.328 7 H C 0.069 175.385 175.328 -0.019 0.000 1.073 7 H CA 0.397 56.422 56.048 -0.038 0.000 1.229 7 H CB 1.734 31.454 29.762 -0.070 0.000 1.432 7 H HN 1.186 nan 8.280 nan 0.000 0.477 8 A N 2.496 125.371 122.820 0.090 0.000 2.343 8 A HA 0.728 5.048 4.320 0.000 0.000 0.308 8 A C -0.749 176.876 177.584 0.069 0.000 1.092 8 A CA -0.661 51.426 52.037 0.084 0.000 0.751 8 A CB 0.843 19.909 19.000 0.110 0.000 1.203 8 A HN 0.761 nan 8.150 nan 0.000 0.452 9 A N 2.081 124.936 122.820 0.059 0.000 2.258 9 A HA 0.652 4.972 4.320 0.000 0.000 0.316 9 A C -0.856 176.799 177.584 0.120 0.000 1.279 9 A CA -0.342 51.733 52.037 0.065 0.000 0.876 9 A CB 0.027 19.041 19.000 0.023 0.000 1.170 9 A HN 0.967 nan 8.150 nan 0.000 0.520 10 F N 2.011 121.985 119.950 0.039 0.000 2.404 10 F HA 0.305 4.832 4.527 0.000 0.000 0.345 10 F C 0.903 176.758 175.800 0.092 0.000 1.110 10 F CA -0.339 57.701 58.000 0.067 0.000 1.130 10 F CB 0.918 39.965 39.000 0.079 0.000 1.129 10 F HN 0.728 nan 8.300 nan 0.000 0.500 11 E N 5.981 126.038 120.200 -0.239 0.000 2.585 11 E HA -0.051 4.299 4.350 0.000 0.000 0.252 11 E C 0.120 176.871 176.600 0.250 0.000 0.981 11 E CA 0.727 57.133 56.400 0.009 0.000 0.943 11 E CB 0.141 29.823 29.700 -0.029 0.000 0.923 11 E HN 0.802 nan 8.360 nan 0.000 0.486 12 K N 1.448 121.964 120.400 0.193 0.000 3.573 12 K HA -0.188 4.132 4.320 0.000 0.000 0.280 12 K C -0.117 176.612 176.600 0.216 0.000 1.257 12 K CA 1.094 57.495 56.287 0.190 0.000 0.990 12 K CB -1.003 31.605 32.500 0.180 0.000 1.297 12 K HN 0.613 nan 8.250 nan 0.000 0.488 13 D N 0.140 120.695 120.400 0.258 0.000 2.398 13 D HA 0.211 4.851 4.640 0.000 0.000 0.247 13 D C 0.855 177.286 176.300 0.218 0.000 1.227 13 D CA -0.331 53.815 54.000 0.244 0.000 0.980 13 D CB 0.469 41.404 40.800 0.224 0.000 1.106 13 D HN 0.085 nan 8.370 nan 0.000 0.493 14 F N 0.045 120.045 119.950 0.082 0.000 2.721 14 F HA 0.309 4.836 4.527 -0.000 0.000 0.301 14 F C -0.059 175.773 175.800 0.053 0.000 1.096 14 F CA -0.459 57.577 58.000 0.060 0.000 1.308 14 F CB -0.051 38.975 39.000 0.043 0.000 1.086 14 F HN 0.211 nan 8.300 nan 0.000 0.587 15 L N -0.966 119.854 121.223 -0.671 0.000 2.502 15 L HA 0.864 5.204 4.340 0.000 0.000 0.253 15 L C -1.538 175.160 176.870 -0.286 0.000 1.070 15 L CA -1.344 53.132 54.840 -0.607 0.000 0.871 15 L CB 2.109 43.542 42.059 -1.045 0.000 1.487 15 L HN -0.282 nan 8.230 nan 0.000 0.408 16 V N 1.099 120.885 119.914 -0.214 0.000 2.472 16 V HA 0.543 4.663 4.120 0.000 0.000 0.290 16 V C -0.361 175.677 176.094 -0.093 0.000 1.037 16 V CA -0.294 61.933 62.300 -0.122 0.000 0.908 16 V CB 1.302 33.042 31.823 -0.138 0.000 0.985 16 V HN 0.818 nan 8.190 nan 0.000 0.454 17 Q N 2.181 121.964 119.800 -0.028 0.000 2.387 17 Q HA 0.579 4.919 4.340 0.000 0.000 0.273 17 Q C -1.095 174.924 176.000 0.032 0.000 1.089 17 Q CA -1.106 54.686 55.803 -0.018 0.000 0.824 17 Q CB 2.878 31.578 28.738 -0.063 0.000 1.367 17 Q HN 0.639 nan 8.270 nan 0.000 0.443 18 L N 2.072 123.302 121.223 0.012 0.000 2.433 18 L HA 0.258 4.598 4.340 0.000 0.000 0.275 18 L C -1.332 175.448 176.870 -0.150 0.000 1.128 18 L CA 0.251 55.035 54.840 -0.093 0.000 0.875 18 L CB 0.561 42.567 42.059 -0.088 0.000 1.171 18 L HN 0.366 nan 8.230 nan 0.000 0.463 19 V N 6.075 125.909 119.914 -0.133 0.000 2.487 19 V HA 0.370 4.490 4.120 0.000 0.000 0.298 19 V C -0.312 175.749 176.094 -0.055 0.000 1.028 19 V CA -0.787 61.463 62.300 -0.083 0.000 0.860 19 V CB 1.864 33.696 31.823 0.014 0.000 0.991 19 V HN 0.465 nan 8.190 nan 0.000 0.427 20 V N 6.421 126.315 119.914 -0.034 0.000 2.368 20 V HA 0.379 4.499 4.120 0.000 0.000 0.266 20 V C 0.337 176.453 176.094 0.036 0.000 1.045 20 V CA -0.085 62.208 62.300 -0.012 0.000 0.899 20 V CB 1.351 33.158 31.823 -0.026 0.000 1.006 20 V HN 0.763 nan 8.190 nan 0.000 0.470 21 V N 2.182 122.143 119.914 0.080 0.000 3.369 21 V HA 0.704 4.824 4.120 0.000 0.000 0.301 21 V C -0.403 175.740 176.094 0.082 0.000 1.184 21 V CA -0.840 61.504 62.300 0.074 0.000 1.013 21 V CB 1.906 33.772 31.823 0.072 0.000 1.230 21 V HN 0.707 nan 8.190 nan 0.000 0.464 22 D N -1.416 118.999 120.400 0.026 0.000 2.248 22 D HA 0.438 5.078 4.640 0.000 0.000 0.246 22 D C 0.618 176.874 176.300 -0.073 0.000 1.027 22 D CA -0.679 53.324 54.000 0.005 0.000 0.853 22 D CB 1.822 42.613 40.800 -0.016 0.000 1.243 22 D HN 0.596 nan 8.370 nan 0.000 0.462 23 L N 3.527 124.708 121.223 -0.071 0.000 2.103 23 L HA -0.171 4.169 4.340 0.000 0.000 0.215 23 L C 0.989 177.744 176.870 -0.193 0.000 1.080 23 L CA 1.805 56.532 54.840 -0.188 0.000 0.764 23 L CB -0.379 41.635 42.059 -0.075 0.000 0.890 23 L HN 0.538 nan 8.230 nan 0.000 0.435 24 N N -0.748 117.881 118.700 -0.118 0.000 2.268 24 N HA 0.041 4.781 4.740 0.000 0.000 0.204 24 N C -0.330 175.122 175.510 -0.097 0.000 1.124 24 N CA -0.067 52.921 53.050 -0.104 0.000 0.838 24 N CB -0.181 38.265 38.487 -0.069 0.000 0.994 24 N HN 0.334 nan 8.380 nan 0.000 0.489 25 D N 1.429 121.765 120.400 -0.106 0.000 2.424 25 D HA -0.004 4.636 4.640 0.000 0.000 0.244 25 D C 0.773 177.012 176.300 -0.102 0.000 1.134 25 D CA 0.304 54.252 54.000 -0.086 0.000 0.881 25 D CB 0.961 41.716 40.800 -0.075 0.000 1.191 25 D HN 0.185 nan 8.370 nan 0.000 0.445 26 S N 2.190 117.847 115.700 -0.072 0.000 2.600 26 S HA 0.067 4.537 4.470 0.000 0.000 0.265 26 S C 1.569 176.130 174.600 -0.064 0.000 1.325 26 S CA -0.729 57.429 58.200 -0.069 0.000 1.002 26 S CB 0.899 64.074 63.200 -0.042 0.000 0.921 26 S HN 0.287 nan 8.310 nan 0.000 0.554 27 M N 1.089 120.653 119.600 -0.060 0.000 2.149 27 M HA -0.117 4.363 4.480 0.000 0.000 0.261 27 M C 1.434 177.731 176.300 -0.006 0.000 1.064 27 M CA 1.456 56.739 55.300 -0.028 0.000 1.102 27 M CB -1.846 30.763 32.600 0.015 0.000 1.369 27 M HN 0.711 nan 8.290 nan 0.000 0.408 28 D N 0.324 120.720 120.400 -0.007 0.000 2.116 28 D HA -0.178 4.463 4.640 0.000 0.000 0.193 28 D C 2.156 178.460 176.300 0.007 0.000 0.998 28 D CA 1.291 55.291 54.000 0.000 0.000 0.836 28 D CB -0.214 40.586 40.800 0.001 0.000 0.951 28 D HN 0.502 nan 8.370 nan 0.000 0.449 29 Q N -0.136 119.663 119.800 -0.003 0.000 2.123 29 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 29 Q C 2.392 178.400 176.000 0.013 0.000 0.966 29 Q CA 0.501 56.305 55.803 0.001 0.000 0.845 29 Q CB 0.152 28.882 28.738 -0.014 0.000 0.907 29 Q HN 0.125 nan 8.270 nan 0.000 0.439 30 V N 1.164 121.081 119.914 0.005 0.000 2.255 30 V HA -0.341 3.779 4.120 0.000 0.000 0.247 30 V C 2.307 178.440 176.094 0.065 0.000 1.051 30 V CA 2.015 64.330 62.300 0.026 0.000 1.018 30 V CB -1.078 30.747 31.823 0.003 0.000 0.641 30 V HN 0.437 nan 8.190 nan 0.000 0.445 31 A N -0.416 122.438 122.820 0.056 0.000 1.883 31 A HA -0.302 4.018 4.320 0.000 0.000 0.217 31 A C 2.169 179.833 177.584 0.133 0.000 1.186 31 A CA 2.274 54.361 52.037 0.083 0.000 0.624 31 A CB -0.637 18.372 19.000 0.015 0.000 0.822 31 A HN 0.542 nan 8.150 nan 0.000 0.444 32 E N 0.009 120.264 120.200 0.092 0.000 2.085 32 E HA -0.167 4.183 4.350 0.000 0.000 0.194 32 E C 2.004 178.670 176.600 0.110 0.000 0.994 32 E CA 1.750 58.208 56.400 0.096 0.000 0.801 32 E CB -0.190 29.548 29.700 0.063 0.000 0.743 32 E HN 0.647 nan 8.360 nan 0.000 0.453 33 K N -0.624 119.834 120.400 0.096 0.000 2.097 33 K HA -0.081 4.239 4.320 0.000 0.000 0.205 33 K C 2.062 178.785 176.600 0.206 0.000 1.050 33 K CA 1.221 57.570 56.287 0.104 0.000 0.938 33 K CB -0.031 32.513 32.500 0.073 0.000 0.718 33 K HN 0.024 nan 8.250 nan 0.000 0.442 34 V N 1.301 121.341 119.914 0.210 0.000 2.307 34 V HA -0.240 3.880 4.120 0.000 0.000 0.245 34 V C 2.338 178.547 176.094 0.191 0.000 1.045 34 V CA 2.037 64.495 62.300 0.263 0.000 1.024 34 V CB -0.729 31.268 31.823 0.291 0.000 0.651 34 V HN 0.340 nan 8.190 nan 0.000 0.449 35 A N -0.870 122.022 122.820 0.120 0.000 1.978 35 A HA -0.302 4.018 4.320 0.000 0.000 0.220 35 A C 2.141 179.633 177.584 -0.154 0.000 1.170 35 A CA 2.113 54.039 52.037 -0.185 0.000 0.636 35 A CB -0.889 18.113 19.000 0.002 0.000 0.810 35 A HN 0.683 nan 8.150 nan 0.000 0.448 36 Y N 0.282 120.494 120.300 -0.147 0.000 2.151 36 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 36 Y C 2.175 177.897 175.900 -0.297 0.000 1.166 36 Y CA 2.406 60.362 58.100 -0.241 0.000 1.163 36 Y CB -0.193 38.066 38.460 -0.336 0.000 0.974 36 Y HN 0.526 nan 8.280 nan 0.000 0.511 37 H N -1.895 117.204 119.070 0.047 0.000 2.526 37 H HA 0.142 4.698 4.556 -0.000 0.000 0.274 37 H C 1.064 176.327 175.328 -0.109 0.000 0.999 37 H CA 0.812 56.859 56.048 -0.002 0.000 1.157 37 H CB 0.018 29.840 29.762 0.099 0.000 1.407 37 H HN 0.452 nan 8.280 nan 0.000 0.568 38 C N -1.066 118.137 119.300 -0.161 0.000 2.794 38 C HA 0.165 4.625 4.460 0.000 0.000 0.443 38 C C 1.057 175.877 174.990 -0.283 0.000 1.484 38 C CA -0.320 58.554 59.018 -0.241 0.000 2.501 38 C CB 0.264 27.729 27.740 -0.458 0.000 2.715 38 C HN -0.003 nan 8.230 nan 0.000 0.570 39 V N 4.109 123.775 119.914 -0.412 0.000 2.655 39 V HA 0.157 4.277 4.120 0.000 0.000 0.300 39 V C 0.533 176.525 176.094 -0.170 0.000 1.044 39 V CA 1.036 63.184 62.300 -0.252 0.000 1.095 39 V CB 0.044 31.750 31.823 -0.196 0.000 0.952 39 V HN 0.669 nan 8.190 nan 0.000 0.485 40 N N 2.853 121.493 118.700 -0.101 0.000 2.815 40 N HA -0.214 4.526 4.740 0.000 0.000 0.247 40 N C 1.168 176.623 175.510 -0.091 0.000 1.030 40 N CA 1.801 54.799 53.050 -0.086 0.000 0.881 40 N CB -0.526 37.904 38.487 -0.094 0.000 1.134 40 N HN 0.781 nan 8.380 nan 0.000 0.582 41 R N -0.055 120.390 120.500 -0.091 0.000 2.119 41 R HA 0.274 4.614 4.340 0.000 0.000 0.202 41 R C 1.517 177.813 176.300 -0.008 0.000 1.114 41 R CA 0.528 56.594 56.100 -0.057 0.000 1.089 41 R CB 0.304 30.567 30.300 -0.062 0.000 1.000 41 R HN 0.070 nan 8.270 nan 0.000 0.487 42 R N -0.303 120.204 120.500 0.012 0.000 2.556 42 R HA 0.281 4.621 4.340 0.000 0.000 0.276 42 R C -0.711 175.628 176.300 0.066 0.000 0.931 42 R CA -0.006 56.130 56.100 0.060 0.000 1.061 42 R CB 1.905 32.297 30.300 0.154 0.000 1.432 42 R HN -0.098 nan 8.270 nan 0.000 0.547 43 V N 1.464 121.398 119.914 0.033 0.000 2.540 43 V HA 0.542 4.662 4.120 0.000 0.000 0.302 43 V C -0.056 176.058 176.094 0.032 0.000 1.035 43 V CA -1.215 61.124 62.300 0.066 0.000 0.873 43 V CB 1.599 33.489 31.823 0.112 0.000 0.992 43 V HN 0.203 nan 8.190 nan 0.000 0.428 44 A N 7.467 130.313 122.820 0.043 0.000 2.440 44 A HA 0.638 4.958 4.320 0.000 0.000 0.251 44 A C -1.872 175.726 177.584 0.023 0.000 1.089 44 A CA -0.934 51.113 52.037 0.018 0.000 0.779 44 A CB -0.192 18.813 19.000 0.008 0.000 1.022 44 A HN 0.674 nan 8.150 nan 0.000 0.492 45 P HA 0.407 nan 4.420 nan 0.000 0.272 45 P C -0.656 176.632 177.300 -0.020 0.000 1.230 45 P CA -0.046 63.069 63.100 0.023 0.000 0.788 45 P CB 0.638 32.347 31.700 0.016 0.000 0.949 46 R N -0.916 119.557 120.500 -0.045 0.000 2.716 46 R HA 0.483 4.823 4.340 0.000 0.000 0.271 46 R C -0.875 175.363 176.300 -0.103 0.000 1.028 46 R CA -1.033 54.983 56.100 -0.139 0.000 0.883 46 R CB 0.837 30.948 30.300 -0.315 0.000 1.250 46 R HN 0.163 nan 8.270 nan 0.000 0.465 47 E N 0.329 120.476 120.200 -0.088 0.000 2.349 47 E HA 0.555 4.905 4.350 0.000 0.000 0.265 47 E C 0.334 176.937 176.600 0.004 0.000 1.064 47 E CA 0.600 56.996 56.400 -0.007 0.000 0.886 47 E CB 1.564 31.262 29.700 -0.003 0.000 1.036 47 E HN 0.878 nan 8.360 nan 0.000 0.413 48 G N -0.181 108.704 108.800 0.142 0.000 2.347 48 G HA2 -0.037 3.923 3.960 0.000 0.000 0.341 48 G HA3 -0.037 3.923 3.960 0.000 0.000 0.341 48 G C -1.405 173.705 174.900 0.350 0.000 1.287 48 G CA -0.763 44.481 45.100 0.239 0.000 0.984 48 G HN 0.335 nan 8.290 nan 0.000 0.526 49 V N 1.362 121.448 119.914 0.286 0.000 2.398 49 V HA 0.565 4.685 4.120 0.000 0.000 0.286 49 V C 0.861 176.919 176.094 -0.060 0.000 1.026 49 V CA -0.432 61.942 62.300 0.123 0.000 0.868 49 V CB 1.429 33.291 31.823 0.065 0.000 0.982 49 V HN 0.690 nan 8.190 nan 0.000 0.443 50 M N 6.138 125.590 119.600 -0.247 0.000 2.200 50 M HA 0.439 4.919 4.480 0.000 0.000 0.355 50 M C -0.041 176.108 176.300 -0.251 0.000 1.283 50 M CA 0.147 55.136 55.300 -0.518 0.000 1.124 50 M CB 0.461 32.805 32.600 -0.427 0.000 1.625 50 M HN 0.508 nan 8.290 nan 0.000 0.463 51 R N 1.920 122.265 120.500 -0.259 0.000 2.854 51 R HA 0.784 5.124 4.340 0.000 0.000 0.271 51 R C -1.275 174.968 176.300 -0.095 0.000 0.994 51 R CA -0.914 55.115 56.100 -0.118 0.000 0.945 51 R CB 1.859 32.109 30.300 -0.084 0.000 1.194 51 R HN 0.467 nan 8.270 nan 0.000 0.476 52 V N 2.431 122.352 119.914 0.012 0.000 2.555 52 V HA 0.599 4.719 4.120 0.000 0.000 0.302 52 V C 0.006 176.166 176.094 0.111 0.000 1.038 52 V CA -0.838 61.519 62.300 0.095 0.000 0.887 52 V CB 1.998 33.932 31.823 0.185 0.000 0.991 52 V HN 0.743 nan 8.190 nan 0.000 0.434 53 R N 2.534 123.057 120.500 0.039 0.000 2.808 53 R HA 0.637 4.977 4.340 0.000 0.000 0.272 53 R C -0.986 175.305 176.300 -0.015 0.000 0.995 53 R CA -1.109 54.891 56.100 -0.166 0.000 0.917 53 R CB 1.967 32.154 30.300 -0.187 0.000 1.217 53 R HN 0.444 nan 8.270 nan 0.000 0.471 54 K N 1.726 122.048 120.400 -0.129 0.000 2.485 54 K HA -0.047 4.273 4.320 0.000 0.000 0.277 54 K C 0.054 176.693 176.600 0.066 0.000 0.990 54 K CA 0.057 56.389 56.287 0.075 0.000 0.994 54 K CB 0.277 32.803 32.500 0.043 0.000 0.906 54 K HN 0.514 nan 8.250 nan 0.000 0.488 55 H N 3.896 122.986 119.070 0.033 0.000 3.125 55 H HA -0.112 4.444 4.556 0.000 0.000 0.310 55 H C 0.275 175.598 175.328 -0.008 0.000 0.980 55 H CA 0.948 57.005 56.048 0.015 0.000 1.422 55 H CB 0.275 30.055 29.762 0.030 0.000 1.432 55 H HN 0.631 nan 8.280 nan 0.000 0.577 56 R N 1.617 121.879 120.500 -0.398 0.000 3.840 56 R HA -0.181 4.159 4.340 0.000 0.000 0.464 56 R C 0.305 176.495 176.300 -0.184 0.000 0.986 56 R CA 0.852 56.732 56.100 -0.366 0.000 1.305 56 R CB -1.916 28.107 30.300 -0.462 0.000 1.950 56 R HN 0.504 nan 8.270 nan 0.000 0.526 57 S N -0.040 115.574 115.700 -0.142 0.000 2.587 57 S HA 0.134 4.604 4.470 0.000 0.000 0.260 57 S C 1.744 176.273 174.600 -0.119 0.000 1.353 57 S CA 0.679 58.802 58.200 -0.129 0.000 0.995 57 S CB 1.155 64.256 63.200 -0.165 0.000 0.912 57 S HN 0.444 nan 8.310 nan 0.000 0.568 58 T N -0.733 113.754 114.554 -0.111 0.000 3.046 58 T HA 0.192 4.542 4.350 0.000 0.000 0.242 58 T C 0.241 174.872 174.700 -0.115 0.000 1.018 58 T CA -0.019 62.024 62.100 -0.095 0.000 1.131 58 T CB -0.292 68.533 68.868 -0.072 0.000 0.904 58 T HN 0.359 nan 8.240 nan 0.000 0.459 59 E N 1.774 121.888 120.200 -0.143 0.000 2.351 59 E HA 0.368 4.718 4.350 0.000 0.000 0.266 59 E C -0.536 175.903 176.600 -0.269 0.000 1.031 59 E CA -0.055 56.240 56.400 -0.175 0.000 0.911 59 E CB 0.119 29.713 29.700 -0.177 0.000 0.986 59 E HN 0.485 nan 8.360 nan 0.000 0.446 60 L N 3.844 124.948 121.223 -0.198 0.000 2.395 60 L HA 0.329 4.669 4.340 0.000 0.000 0.269 60 L C 0.291 177.048 176.870 -0.188 0.000 1.133 60 L CA -0.553 54.168 54.840 -0.199 0.000 0.812 60 L CB 0.382 42.390 42.059 -0.085 0.000 1.125 60 L HN 0.439 nan 8.230 nan 0.000 0.452 61 F N 1.676 121.611 119.950 -0.024 0.000 2.459 61 F HA 0.232 4.759 4.527 0.000 0.000 0.346 61 F C -1.595 174.189 175.800 -0.026 0.000 1.128 61 F CA -1.752 56.234 58.000 -0.024 0.000 1.268 61 F CB 0.146 39.130 39.000 -0.026 0.000 1.161 61 F HN 0.251 nan 8.300 nan 0.000 0.583 62 P HA 0.074 nan 4.420 nan 0.000 0.269 62 P C 0.297 177.638 177.300 0.068 0.000 1.209 62 P CA -0.110 63.042 63.100 0.087 0.000 0.776 62 P CB 0.601 32.338 31.700 0.061 0.000 0.876 63 R N 1.673 122.196 120.500 0.038 0.000 2.127 63 R HA -0.122 4.218 4.340 0.000 0.000 0.238 63 R C 0.688 176.991 176.300 0.005 0.000 1.134 63 R CA 1.419 57.532 56.100 0.021 0.000 0.975 63 R CB -0.373 29.934 30.300 0.013 0.000 0.865 63 R HN 0.555 nan 8.270 nan 0.000 0.447 64 D N 0.201 120.602 120.400 0.002 0.000 2.348 64 D HA -0.010 4.630 4.640 0.000 0.000 0.211 64 D C 0.901 177.184 176.300 -0.028 0.000 0.998 64 D CA 0.098 54.091 54.000 -0.012 0.000 0.873 64 D CB 0.128 40.924 40.800 -0.007 0.000 0.925 64 D HN 0.137 nan 8.370 nan 0.000 0.524 65 M N 2.094 121.679 119.600 -0.026 0.000 2.248 65 M HA -0.003 4.477 4.480 0.000 0.000 0.345 65 M C 0.410 176.641 176.300 -0.115 0.000 1.243 65 M CA 0.292 55.556 55.300 -0.060 0.000 1.090 65 M CB 0.654 33.229 32.600 -0.041 0.000 1.683 65 M HN -0.068 nan 8.290 nan 0.000 0.450 66 T N 1.893 116.365 114.554 -0.136 0.000 2.847 66 T HA 0.312 4.662 4.350 0.000 0.000 0.279 66 T C 1.059 175.597 174.700 -0.271 0.000 0.984 66 T CA -0.428 61.568 62.100 -0.173 0.000 0.988 66 T CB 0.745 69.527 68.868 -0.145 0.000 1.040 66 T HN 0.731 nan 8.240 nan 0.000 0.528 67 I N 0.022 120.395 120.570 -0.328 0.000 2.394 67 I HA 0.157 4.327 4.170 0.000 0.000 0.251 67 I C 2.504 178.339 176.117 -0.470 0.000 1.136 67 I CA 1.409 62.419 61.300 -0.483 0.000 1.425 67 I CB -1.225 36.398 38.000 -0.630 0.000 1.079 67 I HN 0.708 nan 8.210 nan 0.000 0.425 68 A N 0.943 123.549 122.820 -0.357 0.000 1.933 68 A HA -0.177 4.143 4.320 0.000 0.000 0.218 68 A C 2.232 179.709 177.584 -0.179 0.000 1.175 68 A CA 1.907 53.794 52.037 -0.250 0.000 0.628 68 A CB -0.870 18.028 19.000 -0.170 0.000 0.814 68 A HN 0.631 nan 8.150 nan 0.000 0.444 69 E N 0.260 120.357 120.200 -0.171 0.000 2.347 69 E HA -0.104 4.246 4.350 0.000 0.000 0.196 69 E C 2.126 178.645 176.600 -0.135 0.000 1.008 69 E CA 0.991 57.317 56.400 -0.123 0.000 0.852 69 E CB -0.105 29.535 29.700 -0.101 0.000 0.783 69 E HN 0.805 nan 8.360 nan 0.000 0.505 70 S N -0.570 114.986 115.700 -0.241 0.000 2.461 70 S HA 0.021 4.491 4.470 0.000 0.000 0.228 70 S C 1.877 176.401 174.600 -0.127 0.000 1.005 70 S CA 0.582 58.591 58.200 -0.319 0.000 0.942 70 S CB -0.014 62.724 63.200 -0.771 0.000 0.776 70 S HN 0.363 nan 8.310 nan 0.000 0.514 71 G N 0.952 109.696 108.800 -0.094 0.000 2.189 71 G HA2 -0.261 3.700 3.960 0.000 0.000 0.267 71 G HA3 -0.261 3.700 3.960 0.000 0.000 0.267 71 G C 0.045 174.970 174.900 0.041 0.000 0.975 71 G CA 0.403 45.500 45.100 -0.006 0.000 0.644 71 G HN 0.577 nan 8.290 nan 0.000 0.537 72 L N 0.783 122.011 121.223 0.008 0.000 2.514 72 L HA 0.194 4.534 4.340 0.000 0.000 0.280 72 L C 0.686 177.723 176.870 0.278 0.000 1.223 72 L CA -0.139 54.782 54.840 0.134 0.000 0.864 72 L CB 0.234 42.358 42.059 0.108 0.000 1.118 72 L HN 0.183 nan 8.230 nan 0.000 0.494 73 N N 2.565 121.421 118.700 0.260 0.000 2.472 73 N HA 0.406 5.146 4.740 0.000 0.000 0.289 73 N C -2.474 173.058 175.510 0.036 0.000 1.156 73 N CA -1.539 51.633 53.050 0.204 0.000 0.940 73 N CB 1.239 39.780 38.487 0.091 0.000 1.200 73 N HN 0.239 nan 8.380 nan 0.000 0.511 74 P HA 0.012 nan 4.420 nan 0.000 0.265 74 P C 0.428 177.529 177.300 -0.331 0.000 1.193 74 P CA 0.765 63.413 63.100 -0.752 0.000 0.765 74 P CB 0.275 31.613 31.700 -0.603 0.000 0.823 75 T N -1.651 112.708 114.554 -0.325 0.000 5.975 75 T HA -0.230 4.120 4.350 0.000 0.000 0.273 75 T C 0.202 174.952 174.700 0.085 0.000 2.189 75 T CA 0.768 62.796 62.100 -0.121 0.000 3.660 75 T CB -2.523 66.330 68.868 -0.026 0.000 1.044 75 T HN 0.500 nan 8.240 nan 0.000 1.166 76 E N 0.335 120.564 120.200 0.047 0.000 2.409 76 E HA 0.463 4.813 4.350 0.000 0.000 0.257 76 E C 0.221 176.909 176.600 0.147 0.000 1.150 76 E CA -0.240 56.229 56.400 0.115 0.000 0.942 76 E CB 0.988 30.768 29.700 0.133 0.000 0.979 76 E HN 0.376 nan 8.360 nan 0.000 0.447 77 V N 3.627 123.626 119.914 0.142 0.000 2.427 77 V HA 0.338 4.458 4.120 0.000 0.000 0.286 77 V C 0.236 176.429 176.094 0.165 0.000 1.034 77 V CA -0.438 61.930 62.300 0.113 0.000 0.893 77 V CB 0.587 32.391 31.823 -0.032 0.000 0.982 77 V HN 0.455 nan 8.190 nan 0.000 0.452 78 I N 0.439 121.099 120.570 0.150 0.000 2.693 78 I HA 0.777 4.947 4.170 0.000 0.000 0.303 78 I C -1.027 175.174 176.117 0.140 0.000 1.025 78 I CA -0.731 60.675 61.300 0.178 0.000 1.086 78 I CB 2.374 40.490 38.000 0.193 0.000 1.268 78 I HN 0.336 nan 8.210 nan 0.000 0.440 79 D N 3.879 124.356 120.400 0.129 0.000 2.198 79 D HA 0.537 5.177 4.640 0.000 0.000 0.247 79 D C -0.702 175.594 176.300 -0.007 0.000 1.010 79 D CA -0.281 53.762 54.000 0.072 0.000 0.880 79 D CB 2.759 43.598 40.800 0.064 0.000 1.209 79 D HN 0.337 nan 8.370 nan 0.000 0.451 80 V N 1.905 121.754 119.914 -0.108 0.000 2.378 80 V HA 0.470 4.590 4.120 0.000 0.000 0.288 80 V C 0.282 176.069 176.094 -0.512 0.000 1.016 80 V CA -0.672 61.464 62.300 -0.272 0.000 0.840 80 V CB 1.325 32.995 31.823 -0.255 0.000 0.994 80 V HN 0.469 nan 8.190 nan 0.000 0.431 81 V N 1.695 121.365 119.914 -0.407 0.000 3.158 81 V HA 0.747 4.867 4.120 0.000 0.000 0.311 81 V C -1.136 174.729 176.094 -0.381 0.000 1.181 81 V CA -1.044 61.061 62.300 -0.325 0.000 1.054 81 V CB 2.414 34.160 31.823 -0.128 0.000 1.085 81 V HN 0.453 nan 8.190 nan 0.000 0.446 82 F N 0.746 120.624 119.950 -0.120 0.000 2.443 82 F HA 0.522 5.049 4.527 0.000 0.000 0.335 82 F C 0.883 176.660 175.800 -0.039 0.000 1.104 82 F CA -0.524 57.440 58.000 -0.059 0.000 1.013 82 F CB 1.419 40.400 39.000 -0.033 0.000 1.136 82 F HN 0.605 nan 8.300 nan 0.000 0.470 83 E N 2.266 122.544 120.200 0.131 0.000 2.502 83 E HA -0.008 4.342 4.350 0.000 0.000 0.261 83 E C -0.512 176.141 176.600 0.088 0.000 0.974 83 E CA 0.159 56.606 56.400 0.077 0.000 0.936 83 E CB 0.587 30.321 29.700 0.058 0.000 0.926 83 E HN 0.625 nan 8.360 nan 0.000 0.459 84 E N 0.000 120.230 120.200 0.051 0.000 2.725 84 E HA 0.000 4.350 4.350 0.000 0.000 0.291 84 E CA 0.000 56.422 56.400 0.037 0.000 0.976 84 E CB 0.000 29.714 29.700 0.023 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440