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 3ge3_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 0.000 174.640 174.600 0.066 0.000 1.055 2 S CA 0.000 58.220 58.200 0.034 0.000 1.107 2 S CB 0.000 63.221 63.200 0.034 0.000 0.593 3 A N 0.999 123.850 122.820 0.051 0.000 2.598 3 A HA 0.458 4.777 4.320 -0.000 0.000 0.239 3 A C -0.457 177.198 177.584 0.119 0.000 1.032 3 A CA 0.462 52.535 52.037 0.061 0.000 0.760 3 A CB -0.742 18.267 19.000 0.015 0.000 0.946 3 A HN 1.489 nan 8.150 nan 0.000 0.512 4 F N 5.560 125.481 119.950 -0.050 0.000 2.745 4 F HA 0.471 4.998 4.527 -0.000 0.000 0.343 4 F C -2.476 173.278 175.800 -0.075 0.000 1.196 4 F CA -2.037 55.928 58.000 -0.058 0.000 1.021 4 F CB 2.498 41.463 39.000 -0.059 0.000 1.297 4 F HN 0.403 nan 8.300 nan 0.000 0.486 5 P HA 0.365 nan 4.420 nan 0.000 0.285 5 P C -1.234 175.923 177.300 -0.239 0.000 1.259 5 P CA -0.183 62.794 63.100 -0.205 0.000 0.794 5 P CB 2.061 33.606 31.700 -0.258 0.000 0.940 6 V N 0.816 120.636 119.914 -0.156 0.000 3.074 6 V HA 0.582 4.702 4.120 -0.000 0.000 0.314 6 V C -0.732 175.174 176.094 -0.314 0.000 1.117 6 V CA -1.062 61.151 62.300 -0.146 0.000 1.014 6 V CB 1.616 33.479 31.823 0.067 0.000 1.057 6 V HN 0.463 nan 8.190 nan 0.000 0.438 7 H N 1.247 120.315 119.070 -0.003 0.000 2.519 7 H HA 0.838 5.394 4.556 -0.000 0.000 0.316 7 H C 0.124 175.440 175.328 -0.021 0.000 1.065 7 H CA 0.427 56.455 56.048 -0.033 0.000 1.264 7 H CB 1.660 31.383 29.762 -0.065 0.000 1.413 7 H HN 1.180 nan 8.280 nan 0.000 0.465 8 A N 2.535 125.407 122.820 0.087 0.000 2.355 8 A HA 0.748 5.068 4.320 -0.000 0.000 0.317 8 A C -0.757 176.868 177.584 0.067 0.000 1.094 8 A CA -0.677 51.408 52.037 0.080 0.000 0.764 8 A CB 0.941 20.005 19.000 0.107 0.000 1.230 8 A HN 0.753 nan 8.150 nan 0.000 0.448 9 A N 1.890 124.749 122.820 0.066 0.000 2.273 9 A HA 0.649 4.969 4.320 -0.000 0.000 0.315 9 A C -0.899 176.763 177.584 0.130 0.000 1.256 9 A CA -0.347 51.735 52.037 0.074 0.000 0.851 9 A CB 0.055 19.084 19.000 0.048 0.000 1.172 9 A HN 0.984 nan 8.150 nan 0.000 0.508 10 F N 1.968 121.938 119.950 0.034 0.000 2.394 10 F HA 0.322 4.849 4.527 -0.000 0.000 0.340 10 F C 0.869 176.718 175.800 0.081 0.000 1.105 10 F CA -0.332 57.701 58.000 0.055 0.000 1.124 10 F CB 0.922 39.961 39.000 0.065 0.000 1.145 10 F HN 0.721 nan 8.300 nan 0.000 0.505 11 E N 5.700 125.754 120.200 -0.244 0.000 2.558 11 E HA -0.038 4.312 4.350 -0.000 0.000 0.255 11 E C 0.119 176.865 176.600 0.244 0.000 0.968 11 E CA 0.651 57.045 56.400 -0.010 0.000 0.939 11 E CB 0.195 29.853 29.700 -0.071 0.000 0.921 11 E HN 0.784 nan 8.360 nan 0.000 0.477 12 K N 1.416 121.933 120.400 0.196 0.000 3.548 12 K HA -0.194 4.126 4.320 -0.000 0.000 0.296 12 K C -0.171 176.566 176.600 0.227 0.000 1.324 12 K CA 1.081 57.487 56.287 0.198 0.000 0.976 12 K CB -0.915 31.701 32.500 0.193 0.000 1.294 12 K HN 0.601 nan 8.250 nan 0.000 0.464 13 D N 0.074 120.633 120.400 0.266 0.000 2.411 13 D HA 0.208 4.848 4.640 -0.000 0.000 0.251 13 D C 0.845 177.279 176.300 0.224 0.000 1.201 13 D CA -0.375 53.774 54.000 0.248 0.000 0.996 13 D CB 0.448 41.378 40.800 0.216 0.000 1.101 13 D HN 0.087 nan 8.370 nan 0.000 0.504 14 F N 0.057 120.057 119.950 0.084 0.000 2.695 14 F HA 0.318 4.846 4.527 0.000 0.000 0.303 14 F C -0.101 175.732 175.800 0.056 0.000 1.091 14 F CA -0.454 57.583 58.000 0.062 0.000 1.300 14 F CB -0.038 38.989 39.000 0.045 0.000 1.071 14 F HN 0.200 nan 8.300 nan 0.000 0.578 15 L N -1.087 119.733 121.223 -0.670 0.000 2.630 15 L HA 0.832 5.172 4.340 -0.000 0.000 0.258 15 L C -1.644 175.048 176.870 -0.298 0.000 1.072 15 L CA -1.324 53.134 54.840 -0.638 0.000 0.885 15 L CB 2.089 43.460 42.059 -1.147 0.000 1.502 15 L HN -0.293 nan 8.230 nan 0.000 0.406 16 V N 1.350 121.132 119.914 -0.221 0.000 2.427 16 V HA 0.521 4.641 4.120 -0.000 0.000 0.286 16 V C -0.324 175.713 176.094 -0.095 0.000 1.034 16 V CA -0.266 61.961 62.300 -0.123 0.000 0.893 16 V CB 1.204 32.945 31.823 -0.135 0.000 0.982 16 V HN 0.798 nan 8.190 nan 0.000 0.452 17 Q N 2.378 122.160 119.800 -0.030 0.000 2.387 17 Q HA 0.576 4.915 4.340 -0.000 0.000 0.273 17 Q C -0.971 175.054 176.000 0.041 0.000 1.089 17 Q CA -1.156 54.635 55.803 -0.019 0.000 0.824 17 Q CB 2.816 31.514 28.738 -0.067 0.000 1.367 17 Q HN 0.634 nan 8.270 nan 0.000 0.443 18 L N 1.991 123.232 121.223 0.030 0.000 2.477 18 L HA 0.217 4.556 4.340 -0.000 0.000 0.272 18 L C -1.301 175.497 176.870 -0.121 0.000 1.157 18 L CA 0.415 55.220 54.840 -0.058 0.000 0.889 18 L CB 0.516 42.544 42.059 -0.053 0.000 1.158 18 L HN 0.372 nan 8.230 nan 0.000 0.473 19 V N 6.027 125.880 119.914 -0.102 0.000 2.531 19 V HA 0.376 4.496 4.120 -0.000 0.000 0.301 19 V C -0.405 175.675 176.094 -0.022 0.000 1.034 19 V CA -0.792 61.483 62.300 -0.041 0.000 0.865 19 V CB 1.929 33.784 31.823 0.053 0.000 0.995 19 V HN 0.487 nan 8.190 nan 0.000 0.424 20 V N 6.242 126.155 119.914 -0.000 0.000 2.385 20 V HA 0.434 4.554 4.120 -0.000 0.000 0.269 20 V C 0.353 176.477 176.094 0.049 0.000 1.043 20 V CA -0.101 62.205 62.300 0.011 0.000 0.906 20 V CB 1.338 33.158 31.823 -0.005 0.000 0.995 20 V HN 0.767 nan 8.190 nan 0.000 0.467 21 V N 2.128 122.094 119.914 0.086 0.000 3.420 21 V HA 0.742 4.862 4.120 -0.000 0.000 0.295 21 V C -0.508 175.630 176.094 0.073 0.000 1.201 21 V CA -0.764 61.574 62.300 0.063 0.000 0.995 21 V CB 1.952 33.799 31.823 0.041 0.000 1.244 21 V HN 0.705 nan 8.190 nan 0.000 0.466 22 D N -1.701 118.705 120.400 0.010 0.000 2.342 22 D HA 0.451 5.091 4.640 -0.000 0.000 0.243 22 D C 0.507 176.759 176.300 -0.080 0.000 1.019 22 D CA -0.669 53.332 54.000 0.002 0.000 0.864 22 D CB 1.888 42.677 40.800 -0.019 0.000 1.315 22 D HN 0.579 nan 8.370 nan 0.000 0.468 23 L N 3.120 124.314 121.223 -0.048 0.000 2.081 23 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 23 L C 0.947 177.703 176.870 -0.189 0.000 1.080 23 L CA 1.787 56.531 54.840 -0.159 0.000 0.754 23 L CB -0.415 41.633 42.059 -0.018 0.000 0.893 23 L HN 0.497 nan 8.230 nan 0.000 0.433 24 N N -0.733 117.898 118.700 -0.116 0.000 2.230 24 N HA 0.044 4.784 4.740 -0.000 0.000 0.202 24 N C -0.344 175.104 175.510 -0.103 0.000 1.119 24 N CA -0.063 52.924 53.050 -0.104 0.000 0.851 24 N CB -0.103 38.345 38.487 -0.065 0.000 0.990 24 N HN 0.320 nan 8.380 nan 0.000 0.497 25 D N 1.193 121.522 120.400 -0.117 0.000 2.443 25 D HA -0.004 4.635 4.640 -0.000 0.000 0.239 25 D C 0.737 176.967 176.300 -0.117 0.000 1.136 25 D CA 0.347 54.286 54.000 -0.101 0.000 0.879 25 D CB 0.929 41.672 40.800 -0.096 0.000 1.195 25 D HN 0.178 nan 8.370 nan 0.000 0.443 26 S N 1.990 117.641 115.700 -0.083 0.000 2.600 26 S HA 0.090 4.560 4.470 -0.000 0.000 0.265 26 S C 1.556 176.108 174.600 -0.081 0.000 1.325 26 S CA -0.750 57.404 58.200 -0.078 0.000 1.002 26 S CB 0.927 64.099 63.200 -0.047 0.000 0.921 26 S HN 0.299 nan 8.310 nan 0.000 0.554 27 M N 1.009 120.564 119.600 -0.075 0.000 2.149 27 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 27 M C 1.348 177.634 176.300 -0.023 0.000 1.064 27 M CA 1.383 56.652 55.300 -0.052 0.000 1.102 27 M CB -1.740 30.854 32.600 -0.009 0.000 1.369 27 M HN 0.690 nan 8.290 nan 0.000 0.408 28 D N 0.346 120.736 120.400 -0.016 0.000 2.123 28 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 28 D C 2.121 178.420 176.300 -0.002 0.000 0.992 28 D CA 1.256 55.253 54.000 -0.006 0.000 0.833 28 D CB -0.247 40.553 40.800 -0.001 0.000 0.954 28 D HN 0.498 nan 8.370 nan 0.000 0.455 29 Q N -0.077 119.714 119.800 -0.014 0.000 2.172 29 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 29 Q C 2.366 178.364 176.000 -0.002 0.000 0.964 29 Q CA 0.460 56.257 55.803 -0.010 0.000 0.855 29 Q CB 0.220 28.943 28.738 -0.025 0.000 0.918 29 Q HN 0.124 nan 8.270 nan 0.000 0.444 30 V N 0.887 120.792 119.914 -0.015 0.000 2.295 30 V HA -0.293 3.826 4.120 -0.000 0.000 0.246 30 V C 2.262 178.382 176.094 0.043 0.000 1.049 30 V CA 1.886 64.186 62.300 -0.000 0.000 1.024 30 V CB -0.955 30.847 31.823 -0.036 0.000 0.648 30 V HN 0.408 nan 8.190 nan 0.000 0.447 31 A N -0.396 122.447 122.820 0.038 0.000 1.908 31 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 31 A C 2.170 179.825 177.584 0.118 0.000 1.181 31 A CA 2.171 54.250 52.037 0.070 0.000 0.627 31 A CB -0.517 18.489 19.000 0.010 0.000 0.818 31 A HN 0.525 nan 8.150 nan 0.000 0.445 32 E N 0.025 120.273 120.200 0.079 0.000 2.072 32 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 32 E C 1.993 178.648 176.600 0.091 0.000 0.985 32 E CA 1.424 57.875 56.400 0.084 0.000 0.801 32 E CB -0.166 29.566 29.700 0.053 0.000 0.750 32 E HN 0.632 nan 8.360 nan 0.000 0.452 33 K N -0.512 119.933 120.400 0.074 0.000 2.057 33 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 33 K C 2.046 178.748 176.600 0.170 0.000 1.049 33 K CA 1.301 57.635 56.287 0.078 0.000 0.931 33 K CB -0.065 32.470 32.500 0.058 0.000 0.714 33 K HN 0.019 nan 8.250 nan 0.000 0.440 34 V N 1.308 121.332 119.914 0.184 0.000 2.307 34 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 34 V C 2.343 178.538 176.094 0.169 0.000 1.045 34 V CA 1.992 64.437 62.300 0.241 0.000 1.024 34 V CB -0.725 31.258 31.823 0.267 0.000 0.651 34 V HN 0.343 nan 8.190 nan 0.000 0.449 35 A N -0.735 122.156 122.820 0.118 0.000 1.986 35 A HA -0.318 4.002 4.320 -0.000 0.000 0.220 35 A C 2.153 179.642 177.584 -0.159 0.000 1.171 35 A CA 2.234 54.173 52.037 -0.163 0.000 0.640 35 A CB -0.913 18.100 19.000 0.022 0.000 0.811 35 A HN 0.699 nan 8.150 nan 0.000 0.451 36 Y N 0.126 120.327 120.300 -0.164 0.000 2.193 36 Y HA -0.262 4.288 4.550 -0.000 0.000 0.285 36 Y C 2.109 177.832 175.900 -0.295 0.000 1.166 36 Y CA 2.309 60.261 58.100 -0.248 0.000 1.181 36 Y CB -0.173 38.084 38.460 -0.339 0.000 0.976 36 Y HN 0.518 nan 8.280 nan 0.000 0.520 37 H N -1.936 117.140 119.070 0.011 0.000 2.526 37 H HA 0.161 4.717 4.556 -0.000 0.000 0.274 37 H C 1.014 176.263 175.328 -0.132 0.000 0.999 37 H CA 0.780 56.806 56.048 -0.037 0.000 1.157 37 H CB 0.035 29.842 29.762 0.076 0.000 1.407 37 H HN 0.453 nan 8.280 nan 0.000 0.568 38 C N -1.058 118.137 119.300 -0.175 0.000 3.003 38 C HA 0.166 4.625 4.460 -0.000 0.000 0.499 38 C C 1.009 175.822 174.990 -0.296 0.000 1.327 38 C CA -0.285 58.582 59.018 -0.251 0.000 2.544 38 C CB 0.345 27.799 27.740 -0.477 0.000 3.143 38 C HN 0.000 nan 8.230 nan 0.000 0.510 39 V N 4.110 123.773 119.914 -0.419 0.000 2.572 39 V HA 0.193 4.313 4.120 -0.000 0.000 0.291 39 V C 0.432 176.426 176.094 -0.167 0.000 1.039 39 V CA 0.947 63.094 62.300 -0.255 0.000 1.055 39 V CB 0.160 31.864 31.823 -0.198 0.000 0.969 39 V HN 0.663 nan 8.190 nan 0.000 0.482 40 N N 3.090 121.732 118.700 -0.097 0.000 2.828 40 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 40 N C 1.128 176.584 175.510 -0.089 0.000 1.044 40 N CA 1.697 54.699 53.050 -0.081 0.000 0.851 40 N CB -0.531 37.905 38.487 -0.085 0.000 1.136 40 N HN 0.771 nan 8.380 nan 0.000 0.572 41 R N 0.009 120.454 120.500 -0.092 0.000 2.144 41 R HA 0.280 4.620 4.340 -0.000 0.000 0.195 41 R C 1.437 177.730 176.300 -0.012 0.000 1.077 41 R CA 0.465 56.529 56.100 -0.060 0.000 1.120 41 R CB 0.330 30.588 30.300 -0.071 0.000 1.060 41 R HN 0.043 nan 8.270 nan 0.000 0.520 42 R N -0.221 120.285 120.500 0.009 0.000 2.541 42 R HA 0.296 4.635 4.340 -0.000 0.000 0.332 42 R C -0.843 175.498 176.300 0.068 0.000 0.951 42 R CA -0.012 56.123 56.100 0.059 0.000 1.136 42 R CB 2.039 32.430 30.300 0.152 0.000 1.449 42 R HN -0.098 nan 8.270 nan 0.000 0.531 43 V N 1.282 121.217 119.914 0.036 0.000 2.588 43 V HA 0.536 4.656 4.120 -0.000 0.000 0.304 43 V C -0.120 176.002 176.094 0.047 0.000 1.042 43 V CA -1.269 61.077 62.300 0.075 0.000 0.877 43 V CB 1.692 33.586 31.823 0.117 0.000 0.996 43 V HN 0.212 nan 8.190 nan 0.000 0.425 44 A N 7.340 130.194 122.820 0.057 0.000 2.477 44 A HA 0.604 4.924 4.320 -0.000 0.000 0.246 44 A C -1.869 175.738 177.584 0.037 0.000 1.078 44 A CA -0.814 51.240 52.037 0.029 0.000 0.770 44 A CB -0.205 18.805 19.000 0.016 0.000 1.011 44 A HN 0.661 nan 8.150 nan 0.000 0.494 45 P HA 0.405 nan 4.420 nan 0.000 0.272 45 P C -0.743 176.547 177.300 -0.018 0.000 1.223 45 P CA -0.087 63.032 63.100 0.032 0.000 0.784 45 P CB 0.714 32.427 31.700 0.021 0.000 0.923 46 R N -0.597 119.870 120.500 -0.055 0.000 2.734 46 R HA 0.507 4.847 4.340 -0.000 0.000 0.271 46 R C -0.746 175.469 176.300 -0.142 0.000 1.021 46 R CA -1.060 54.939 56.100 -0.169 0.000 0.893 46 R CB 0.905 30.985 30.300 -0.367 0.000 1.244 46 R HN 0.171 nan 8.270 nan 0.000 0.464 47 E N 0.382 120.509 120.200 -0.121 0.000 2.373 47 E HA 0.545 4.895 4.350 -0.000 0.000 0.263 47 E C 0.387 176.950 176.600 -0.062 0.000 1.073 47 E CA 0.512 56.886 56.400 -0.043 0.000 0.894 47 E CB 1.446 31.132 29.700 -0.023 0.000 1.008 47 E HN 0.882 nan 8.360 nan 0.000 0.420 48 G N -0.419 108.436 108.800 0.092 0.000 2.347 48 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.477 48 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.477 48 G C -1.379 173.735 174.900 0.357 0.000 1.349 48 G CA -0.783 44.436 45.100 0.199 0.000 1.000 48 G HN 0.321 nan 8.290 nan 0.000 0.605 49 V N 1.441 121.538 119.914 0.306 0.000 2.394 49 V HA 0.543 4.663 4.120 -0.000 0.000 0.282 49 V C 0.937 177.046 176.094 0.025 0.000 1.031 49 V CA -0.378 62.020 62.300 0.163 0.000 0.881 49 V CB 1.390 33.263 31.823 0.084 0.000 0.982 49 V HN 0.688 nan 8.190 nan 0.000 0.451 50 M N 6.191 125.694 119.600 -0.161 0.000 2.188 50 M HA 0.410 4.890 4.480 -0.000 0.000 0.354 50 M C -0.053 176.109 176.300 -0.230 0.000 1.342 50 M CA 0.129 55.152 55.300 -0.462 0.000 1.117 50 M CB 0.462 32.826 32.600 -0.393 0.000 1.670 50 M HN 0.507 nan 8.290 nan 0.000 0.466 51 R N 2.078 122.433 120.500 -0.242 0.000 2.803 51 R HA 0.733 5.073 4.340 -0.000 0.000 0.276 51 R C -1.225 175.023 176.300 -0.087 0.000 0.978 51 R CA -0.874 55.161 56.100 -0.108 0.000 0.939 51 R CB 1.756 32.012 30.300 -0.073 0.000 1.179 51 R HN 0.454 nan 8.270 nan 0.000 0.472 52 V N 2.838 122.763 119.914 0.019 0.000 2.483 52 V HA 0.612 4.732 4.120 -0.000 0.000 0.295 52 V C 0.206 176.412 176.094 0.187 0.000 1.035 52 V CA -0.799 61.564 62.300 0.104 0.000 0.896 52 V CB 1.757 33.670 31.823 0.151 0.000 0.986 52 V HN 0.754 nan 8.190 nan 0.000 0.447 53 R N 2.432 123.017 120.500 0.142 0.000 2.774 53 R HA 0.618 4.958 4.340 -0.000 0.000 0.272 53 R C -1.024 175.358 176.300 0.137 0.000 1.000 53 R CA -1.116 54.989 56.100 0.007 0.000 0.906 53 R CB 1.841 32.083 30.300 -0.097 0.000 1.227 53 R HN 0.447 nan 8.270 nan 0.000 0.468 54 K N 1.678 122.112 120.400 0.058 0.000 2.485 54 K HA -0.045 4.275 4.320 -0.000 0.000 0.277 54 K C 0.009 176.679 176.600 0.117 0.000 0.990 54 K CA 0.051 56.429 56.287 0.152 0.000 0.994 54 K CB 0.263 32.821 32.500 0.096 0.000 0.906 54 K HN 0.515 nan 8.250 nan 0.000 0.488 55 H N 3.824 122.928 119.070 0.056 0.000 3.167 55 H HA -0.119 4.437 4.556 -0.000 0.000 0.306 55 H C 0.245 175.577 175.328 0.007 0.000 0.965 55 H CA 0.951 57.017 56.048 0.030 0.000 1.408 55 H CB 0.253 30.039 29.762 0.039 0.000 1.406 55 H HN 0.620 nan 8.280 nan 0.000 0.576 56 R N 1.897 122.180 120.500 -0.362 0.000 4.000 56 R HA -0.198 4.142 4.340 -0.000 0.000 0.362 56 R C 0.221 176.424 176.300 -0.163 0.000 1.183 56 R CA 0.763 56.665 56.100 -0.330 0.000 1.011 56 R CB -1.818 28.201 30.300 -0.468 0.000 1.501 56 R HN 0.434 nan 8.270 nan 0.000 0.553 57 S N -0.379 115.253 115.700 -0.113 0.000 2.600 57 S HA 0.157 4.626 4.470 -0.000 0.000 0.265 57 S C 1.766 176.305 174.600 -0.102 0.000 1.325 57 S CA 0.402 58.541 58.200 -0.101 0.000 1.002 57 S CB 1.316 64.445 63.200 -0.119 0.000 0.921 57 S HN 0.407 nan 8.310 nan 0.000 0.554 58 T N -0.184 114.311 114.554 -0.098 0.000 2.983 58 T HA 0.183 4.532 4.350 -0.000 0.000 0.250 58 T C 0.341 174.976 174.700 -0.109 0.000 1.037 58 T CA 0.169 62.217 62.100 -0.088 0.000 1.142 58 T CB -0.219 68.607 68.868 -0.069 0.000 0.876 58 T HN 0.381 nan 8.240 nan 0.000 0.455 59 E N 1.273 121.387 120.200 -0.144 0.000 2.316 59 E HA 0.468 4.818 4.350 -0.000 0.000 0.275 59 E C -0.571 175.871 176.600 -0.263 0.000 1.029 59 E CA -0.218 56.073 56.400 -0.181 0.000 0.871 59 E CB 0.535 30.117 29.700 -0.196 0.000 1.022 59 E HN 0.454 nan 8.360 nan 0.000 0.418 60 L N 3.673 124.775 121.223 -0.202 0.000 2.350 60 L HA 0.372 4.712 4.340 -0.000 0.000 0.275 60 L C 0.094 176.834 176.870 -0.218 0.000 1.099 60 L CA -0.679 54.046 54.840 -0.191 0.000 0.808 60 L CB 0.447 42.459 42.059 -0.079 0.000 1.149 60 L HN 0.447 nan 8.230 nan 0.000 0.442 61 F N 1.872 121.807 119.950 -0.026 0.000 2.471 61 F HA 0.214 4.741 4.527 -0.000 0.000 0.353 61 F C -1.580 174.203 175.800 -0.029 0.000 1.113 61 F CA -1.667 56.317 58.000 -0.027 0.000 1.262 61 F CB 0.058 39.040 39.000 -0.031 0.000 1.146 61 F HN 0.246 nan 8.300 nan 0.000 0.578 62 P HA 0.047 nan 4.420 nan 0.000 0.266 62 P C 0.233 177.575 177.300 0.071 0.000 1.195 62 P CA 0.112 63.264 63.100 0.086 0.000 0.768 62 P CB 0.570 32.309 31.700 0.065 0.000 0.838 63 R N 1.691 122.215 120.500 0.039 0.000 2.105 63 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 63 R C 0.881 177.184 176.300 0.005 0.000 1.135 63 R CA 1.380 57.492 56.100 0.021 0.000 0.967 63 R CB -0.294 30.014 30.300 0.014 0.000 0.861 63 R HN 0.551 nan 8.270 nan 0.000 0.442 64 D N 0.114 120.516 120.400 0.004 0.000 2.360 64 D HA 0.012 4.652 4.640 -0.000 0.000 0.210 64 D C 0.568 176.854 176.300 -0.023 0.000 1.047 64 D CA -0.010 53.983 54.000 -0.010 0.000 0.854 64 D CB 0.235 41.031 40.800 -0.006 0.000 0.936 64 D HN 0.153 nan 8.370 nan 0.000 0.514 65 M N 2.082 121.672 119.600 -0.017 0.000 2.251 65 M HA -0.019 4.461 4.480 -0.000 0.000 0.343 65 M C 0.488 176.726 176.300 -0.103 0.000 1.245 65 M CA 0.377 55.651 55.300 -0.044 0.000 1.061 65 M CB 0.675 33.269 32.600 -0.011 0.000 1.723 65 M HN -0.087 nan 8.290 nan 0.000 0.449 66 T N 2.126 116.605 114.554 -0.124 0.000 2.874 66 T HA 0.280 4.630 4.350 -0.000 0.000 0.281 66 T C 1.401 175.940 174.700 -0.269 0.000 0.994 66 T CA -1.109 60.889 62.100 -0.170 0.000 1.015 66 T CB 0.864 69.648 68.868 -0.140 0.000 1.028 66 T HN 0.630 nan 8.240 nan 0.000 0.523 67 I N 1.264 121.629 120.570 -0.342 0.000 2.127 67 I HA -0.183 3.987 4.170 -0.000 0.000 0.241 67 I C 3.035 178.881 176.117 -0.451 0.000 1.075 67 I CA 2.065 63.052 61.300 -0.521 0.000 1.334 67 I CB -1.939 35.603 38.000 -0.764 0.000 1.040 67 I HN 0.923 nan 8.210 nan 0.000 0.405 68 A N 0.440 123.059 122.820 -0.335 0.000 1.917 68 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 68 A C 2.199 179.697 177.584 -0.144 0.000 1.182 68 A CA 1.979 53.895 52.037 -0.202 0.000 0.633 68 A CB -0.758 18.166 19.000 -0.127 0.000 0.819 68 A HN 0.532 nan 8.150 nan 0.000 0.448 69 E N 0.025 120.140 120.200 -0.142 0.000 2.268 69 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 69 E C 2.207 178.753 176.600 -0.089 0.000 0.995 69 E CA 1.091 57.436 56.400 -0.092 0.000 0.836 69 E CB -0.131 29.524 29.700 -0.075 0.000 0.763 69 E HN 0.828 nan 8.360 nan 0.000 0.491 70 S N -0.718 114.872 115.700 -0.183 0.000 2.453 70 S HA 0.023 4.493 4.470 -0.000 0.000 0.231 70 S C 1.842 176.417 174.600 -0.042 0.000 1.005 70 S CA 0.649 58.721 58.200 -0.214 0.000 0.949 70 S CB 0.082 62.868 63.200 -0.691 0.000 0.774 70 S HN 0.376 nan 8.310 nan 0.000 0.510 71 G N 0.836 109.611 108.800 -0.042 0.000 2.179 71 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 71 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 71 G C 0.044 174.984 174.900 0.065 0.000 0.977 71 G CA 0.280 45.400 45.100 0.034 0.000 0.641 71 G HN 0.566 nan 8.290 nan 0.000 0.533 72 L N 0.981 122.214 121.223 0.016 0.000 2.506 72 L HA 0.209 4.549 4.340 -0.000 0.000 0.281 72 L C 0.531 177.562 176.870 0.268 0.000 1.228 72 L CA -0.097 54.815 54.840 0.120 0.000 0.850 72 L CB 0.228 42.319 42.059 0.055 0.000 1.110 72 L HN 0.187 nan 8.230 nan 0.000 0.496 73 N N 2.502 121.346 118.700 0.241 0.000 2.430 73 N HA 0.409 5.149 4.740 -0.000 0.000 0.298 73 N C -2.500 173.017 175.510 0.011 0.000 1.130 73 N CA -1.619 51.535 53.050 0.173 0.000 0.894 73 N CB 1.292 39.822 38.487 0.071 0.000 1.209 73 N HN 0.226 nan 8.380 nan 0.000 0.503 74 P HA -0.016 nan 4.420 nan 0.000 0.265 74 P C 0.516 177.635 177.300 -0.302 0.000 1.193 74 P CA 0.895 63.545 63.100 -0.749 0.000 0.765 74 P CB 0.254 31.526 31.700 -0.714 0.000 0.823 75 T N -1.459 112.935 114.554 -0.266 0.000 6.386 75 T HA -0.230 4.120 4.350 -0.000 0.000 0.278 75 T C 0.160 174.913 174.700 0.089 0.000 2.163 75 T CA 0.834 62.876 62.100 -0.097 0.000 3.541 75 T CB -2.468 66.396 68.868 -0.007 0.000 1.383 75 T HN 0.514 nan 8.240 nan 0.000 1.186 76 E N 0.435 120.672 120.200 0.061 0.000 2.392 76 E HA 0.461 4.811 4.350 -0.000 0.000 0.259 76 E C 0.323 177.006 176.600 0.139 0.000 1.108 76 E CA -0.336 56.133 56.400 0.115 0.000 0.916 76 E CB 1.079 30.855 29.700 0.126 0.000 0.989 76 E HN 0.367 nan 8.360 nan 0.000 0.432 77 V N 3.710 123.700 119.914 0.127 0.000 2.432 77 V HA 0.278 4.397 4.120 -0.000 0.000 0.275 77 V C 0.353 176.532 176.094 0.141 0.000 1.043 77 V CA -0.314 62.040 62.300 0.089 0.000 0.925 77 V CB 0.189 31.970 31.823 -0.070 0.000 0.985 77 V HN 0.453 nan 8.190 nan 0.000 0.466 78 I N 0.623 121.271 120.570 0.131 0.000 2.797 78 I HA 0.770 4.940 4.170 -0.000 0.000 0.307 78 I C -0.963 175.238 176.117 0.141 0.000 1.033 78 I CA -0.793 60.606 61.300 0.165 0.000 1.071 78 I CB 2.347 40.443 38.000 0.159 0.000 1.255 78 I HN 0.331 nan 8.210 nan 0.000 0.445 79 D N 3.506 123.990 120.400 0.140 0.000 2.198 79 D HA 0.523 5.163 4.640 -0.000 0.000 0.247 79 D C -0.700 175.601 176.300 0.002 0.000 1.010 79 D CA -0.275 53.775 54.000 0.083 0.000 0.880 79 D CB 2.827 43.672 40.800 0.074 0.000 1.209 79 D HN 0.312 nan 8.370 nan 0.000 0.451 80 V N 1.888 121.744 119.914 -0.097 0.000 2.378 80 V HA 0.484 4.604 4.120 -0.000 0.000 0.288 80 V C 0.238 176.019 176.094 -0.522 0.000 1.016 80 V CA -0.671 61.471 62.300 -0.263 0.000 0.840 80 V CB 1.396 33.093 31.823 -0.211 0.000 0.994 80 V HN 0.460 nan 8.190 nan 0.000 0.431 81 V N 1.573 121.228 119.914 -0.433 0.000 3.130 81 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 81 V C -1.031 174.811 176.094 -0.420 0.000 1.158 81 V CA -1.064 61.020 62.300 -0.360 0.000 1.029 81 V CB 2.259 33.994 31.823 -0.147 0.000 1.057 81 V HN 0.463 nan 8.190 nan 0.000 0.436 82 F N 0.580 120.453 119.950 -0.128 0.000 2.394 82 F HA 0.467 4.993 4.527 -0.000 0.000 0.340 82 F C 1.025 176.801 175.800 -0.041 0.000 1.105 82 F CA -0.211 57.751 58.000 -0.064 0.000 1.124 82 F CB 1.009 39.987 39.000 -0.037 0.000 1.145 82 F HN 0.625 nan 8.300 nan 0.000 0.505 83 E N 3.025 123.298 120.200 0.122 0.000 2.652 83 E HA -0.083 4.267 4.350 -0.000 0.000 0.255 83 E C 0.174 176.827 176.600 0.088 0.000 0.952 83 E CA 0.101 56.546 56.400 0.075 0.000 0.947 83 E CB 0.430 30.169 29.700 0.065 0.000 0.912 83 E HN 0.469 nan 8.360 nan 0.000 0.489 84 E N 0.000 120.230 120.200 0.050 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.423 56.400 0.038 0.000 0.976 84 E CB 0.000 29.712 29.700 0.020 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440