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 3dh1_1_D DATA FIRST_RESID 13 DATA SEQUENCE NLYFQSMEET EKWMEEAMHM AKEALENTEV PVGCLMVYNN EVVGKGRNEV DATA SEQUENCE NQTKNATRHA EMVAIDQVLD WCRQSGKSPS EVFEHTVLYV TVEPCIMCAA DATA SEQUENCE ALRLMKIPLV VYGCQNERFG GCGSVLNIAS ADLPNTGRPF QCIPGYRAEE DATA SEQUENCE AVEMLKTFYK Q 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.427 175.510 -0.138 0.000 1.280 13 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 13 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 14 L N 1.529 122.605 121.223 -0.244 0.000 2.436 14 L HA 0.385 4.720 4.340 -0.008 0.000 0.265 14 L C 0.166 176.769 176.870 -0.446 0.000 1.168 14 L CA -0.743 53.868 54.840 -0.380 0.000 0.815 14 L CB 0.439 42.185 42.059 -0.522 0.000 1.109 14 L HN 0.430 nan 8.230 nan 0.000 0.462 15 Y N 1.187 121.186 120.300 -0.500 0.000 2.342 15 Y HA 0.422 4.968 4.550 -0.006 0.000 0.334 15 Y C -0.861 174.802 175.900 -0.396 0.000 1.067 15 Y CA -0.428 57.463 58.100 -0.348 0.000 1.128 15 Y CB 1.004 39.349 38.460 -0.192 0.000 1.200 15 Y HN 0.228 nan 8.280 nan 0.000 0.464 16 F N 5.044 124.746 119.950 -0.413 0.000 2.411 16 F HA 0.303 4.828 4.527 -0.003 0.000 0.352 16 F C -0.063 175.569 175.800 -0.281 0.000 1.123 16 F CA -1.003 56.858 58.000 -0.231 0.000 1.044 16 F CB 1.166 40.061 39.000 -0.175 0.000 1.135 16 F HN 0.339 nan 8.300 nan 0.000 0.461 17 Q N 2.567 122.491 119.800 0.208 0.000 2.289 17 Q HA 0.101 4.436 4.340 -0.008 0.000 0.273 17 Q C 0.381 176.458 176.000 0.129 0.000 1.029 17 Q CA -0.153 55.797 55.803 0.244 0.000 0.896 17 Q CB 1.351 30.348 28.738 0.432 0.000 1.182 17 Q HN 0.805 nan 8.270 nan 0.000 0.385 18 S N 2.224 117.960 115.700 0.060 0.000 2.617 18 S HA 0.153 4.618 4.470 -0.008 0.000 0.259 18 S C 1.385 175.991 174.600 0.009 0.000 1.301 18 S CA -0.620 57.587 58.200 0.011 0.000 0.984 18 S CB 0.617 63.812 63.200 -0.008 0.000 0.954 18 S HN 0.590 nan 8.310 nan 0.000 0.572 19 M N 0.869 120.461 119.600 -0.012 0.000 2.080 19 M HA -0.102 4.374 4.480 -0.008 0.000 0.260 19 M C 2.189 178.448 176.300 -0.068 0.000 1.068 19 M CA 1.862 57.146 55.300 -0.026 0.000 1.109 19 M CB -1.760 30.828 32.600 -0.020 0.000 1.342 19 M HN 0.828 nan 8.290 nan 0.000 0.405 20 E N -0.305 119.851 120.200 -0.074 0.000 2.110 20 E HA -0.198 4.147 4.350 -0.008 0.000 0.193 20 E C 1.852 178.329 176.600 -0.205 0.000 0.988 20 E CA 1.043 57.377 56.400 -0.110 0.000 0.804 20 E CB -0.084 29.565 29.700 -0.085 0.000 0.745 20 E HN 0.606 nan 8.360 nan 0.000 0.458 21 E N 0.027 120.098 120.200 -0.216 0.000 2.150 21 E HA -0.115 4.230 4.350 -0.008 0.000 0.193 21 E C 2.041 178.287 176.600 -0.589 0.000 0.985 21 E CA 1.269 57.414 56.400 -0.424 0.000 0.814 21 E CB 0.024 29.588 29.700 -0.227 0.000 0.752 21 E HN 0.169 nan 8.360 nan 0.000 0.466 22 T N 1.256 115.670 114.554 -0.234 0.000 2.708 22 T HA -0.159 4.187 4.350 -0.008 0.000 0.266 22 T C 1.634 176.135 174.700 -0.332 0.000 1.037 22 T CA 1.239 63.268 62.100 -0.119 0.000 1.146 22 T CB -0.230 68.667 68.868 0.048 0.000 0.865 22 T HN 0.217 nan 8.240 nan 0.000 0.435 23 E N 0.814 120.790 120.200 -0.372 0.000 2.118 23 E HA -0.153 4.192 4.350 -0.008 0.000 0.195 23 E C 2.325 178.760 176.600 -0.275 0.000 0.992 23 E CA 0.762 56.907 56.400 -0.425 0.000 0.804 23 E CB -0.087 29.521 29.700 -0.153 0.000 0.741 23 E HN 0.310 nan 8.360 nan 0.000 0.458 24 K N 0.625 120.810 120.400 -0.360 0.000 2.057 24 K HA -0.160 4.155 4.320 -0.008 0.000 0.206 24 K C 1.730 178.112 176.600 -0.363 0.000 1.050 24 K CA 1.249 57.292 56.287 -0.406 0.000 0.935 24 K CB -0.197 31.944 32.500 -0.599 0.000 0.715 24 K HN 0.249 nan 8.250 nan 0.000 0.439 25 W N 0.644 121.737 121.300 -0.345 0.000 2.381 25 W HA -0.131 4.523 4.660 -0.010 0.000 0.301 25 W C 2.327 178.675 176.519 -0.285 0.000 1.205 25 W CA -0.113 56.962 57.345 -0.450 0.000 1.285 25 W CB -0.094 28.721 29.460 -1.075 0.000 1.133 25 W HN 0.005 nan 8.180 nan 0.000 0.521 26 M N 0.348 119.934 119.600 -0.023 0.000 2.213 26 M HA -0.166 4.309 4.480 -0.008 0.000 0.263 26 M C 1.747 178.114 176.300 0.112 0.000 1.062 26 M CA 1.525 56.874 55.300 0.081 0.000 1.105 26 M CB -1.294 31.277 32.600 -0.049 0.000 1.385 26 M HN 0.183 nan 8.290 nan 0.000 0.417 27 E N 0.165 120.386 120.200 0.035 0.000 2.058 27 E HA -0.243 4.102 4.350 -0.008 0.000 0.194 27 E C 1.915 178.402 176.600 -0.189 0.000 0.997 27 E CA 1.397 57.747 56.400 -0.083 0.000 0.801 27 E CB 0.001 29.638 29.700 -0.104 0.000 0.746 27 E HN 0.500 nan 8.360 nan 0.000 0.450 28 E N -0.249 119.933 120.200 -0.031 0.000 2.153 28 E HA -0.164 4.182 4.350 -0.008 0.000 0.194 28 E C 1.783 178.432 176.600 0.082 0.000 0.988 28 E CA 0.899 57.339 56.400 0.067 0.000 0.811 28 E CB 0.012 29.817 29.700 0.175 0.000 0.746 28 E HN 0.263 nan 8.360 nan 0.000 0.466 29 A N 0.392 123.261 122.820 0.080 0.000 1.929 29 A HA -0.132 4.183 4.320 -0.008 0.000 0.216 29 A C 2.098 179.724 177.584 0.070 0.000 1.176 29 A CA 0.990 53.081 52.037 0.090 0.000 0.628 29 A CB -0.261 18.815 19.000 0.127 0.000 0.816 29 A HN 0.227 nan 8.150 nan 0.000 0.444 30 M N -0.696 118.926 119.600 0.035 0.000 2.117 30 M HA -0.120 4.355 4.480 -0.008 0.000 0.262 30 M C 1.991 178.330 176.300 0.064 0.000 1.065 30 M CA 1.425 56.736 55.300 0.018 0.000 1.114 30 M CB -1.339 31.237 32.600 -0.040 0.000 1.361 30 M HN 0.496 nan 8.290 nan 0.000 0.408 31 H N -0.370 118.729 119.070 0.049 0.000 2.387 31 H HA -0.026 4.525 4.556 -0.007 0.000 0.299 31 H C 2.084 177.427 175.328 0.025 0.000 1.090 31 H CA 1.393 57.461 56.048 0.034 0.000 1.332 31 H CB -0.428 29.356 29.762 0.037 0.000 1.386 31 H HN 0.389 nan 8.280 nan 0.000 0.516 32 M N -0.425 119.266 119.600 0.150 0.000 2.132 32 M HA -0.067 4.408 4.480 -0.008 0.000 0.263 32 M C 2.680 179.006 176.300 0.043 0.000 1.065 32 M CA 1.190 56.539 55.300 0.082 0.000 1.122 32 M CB -0.157 32.483 32.600 0.066 0.000 1.365 32 M HN 0.244 nan 8.290 nan 0.000 0.411 33 A N 0.680 123.523 122.820 0.038 0.000 1.917 33 A HA -0.236 4.079 4.320 -0.008 0.000 0.219 33 A C 2.110 179.694 177.584 0.001 0.000 1.182 33 A CA 2.074 54.111 52.037 0.001 0.000 0.633 33 A CB -0.629 18.373 19.000 0.004 0.000 0.819 33 A HN 0.406 nan 8.150 nan 0.000 0.448 34 K N -0.586 119.840 120.400 0.043 0.000 2.057 34 K HA -0.154 4.161 4.320 -0.008 0.000 0.207 34 K C 2.066 178.679 176.600 0.021 0.000 1.049 34 K CA 1.654 57.965 56.287 0.041 0.000 0.931 34 K CB -0.150 32.398 32.500 0.081 0.000 0.714 34 K HN 0.655 nan 8.250 nan 0.000 0.440 35 E N -0.104 120.111 120.200 0.025 0.000 2.051 35 E HA -0.206 4.139 4.350 -0.008 0.000 0.192 35 E C 2.001 178.598 176.600 -0.006 0.000 0.991 35 E CA 1.072 57.478 56.400 0.010 0.000 0.799 35 E CB -0.102 29.608 29.700 0.017 0.000 0.748 35 E HN 0.349 nan 8.360 nan 0.000 0.449 36 A N 1.291 124.098 122.820 -0.022 0.000 1.883 36 A HA -0.198 4.117 4.320 -0.008 0.000 0.217 36 A C 2.188 179.727 177.584 -0.075 0.000 1.186 36 A CA 1.211 53.214 52.037 -0.057 0.000 0.624 36 A CB -0.670 18.276 19.000 -0.091 0.000 0.822 36 A HN 0.244 nan 8.150 nan 0.000 0.444 37 L N 0.065 121.245 121.223 -0.071 0.000 2.013 37 L HA -0.214 4.121 4.340 -0.008 0.000 0.212 37 L C 2.136 179.009 176.870 0.006 0.000 1.073 37 L CA 2.628 57.440 54.840 -0.047 0.000 0.753 37 L CB -0.555 41.494 42.059 -0.016 0.000 0.890 37 L HN 0.536 nan 8.230 nan 0.000 0.432 38 E N -0.874 119.329 120.200 0.007 0.000 2.274 38 E HA -0.092 4.253 4.350 -0.008 0.000 0.194 38 E C 0.928 177.539 176.600 0.019 0.000 0.996 38 E CA 0.607 57.018 56.400 0.018 0.000 0.840 38 E CB -0.062 29.646 29.700 0.013 0.000 0.772 38 E HN 0.521 nan 8.360 nan 0.000 0.491 39 N N 0.439 119.144 118.700 0.009 0.000 2.313 39 N HA -0.005 4.730 4.740 -0.008 0.000 0.207 39 N C -0.443 175.082 175.510 0.024 0.000 1.141 39 N CA 0.496 53.553 53.050 0.013 0.000 0.830 39 N CB 0.801 39.290 38.487 0.003 0.000 1.008 39 N HN -0.038 nan 8.380 nan 0.000 0.481 40 T N -0.263 114.317 114.554 0.043 0.000 4.712 40 T HA -0.154 4.192 4.350 -0.008 0.000 0.304 40 T C 0.065 174.813 174.700 0.080 0.000 1.250 40 T CA 0.849 63.007 62.100 0.096 0.000 2.371 40 T CB -1.128 67.796 68.868 0.094 0.000 1.829 40 T HN 0.313 nan 8.240 nan 0.000 0.953 41 E N 0.201 120.375 120.200 -0.045 0.000 2.250 41 E HA 0.508 4.853 4.350 -0.008 0.000 0.265 41 E C 0.648 176.917 176.600 -0.552 0.000 1.033 41 E CA -0.786 55.512 56.400 -0.170 0.000 0.888 41 E CB 1.318 30.942 29.700 -0.127 0.000 1.151 41 E HN 0.182 nan 8.360 nan 0.000 0.412 42 V N 3.850 123.321 119.914 -0.739 0.000 2.540 42 V HA 0.016 4.132 4.120 -0.008 0.000 0.297 42 V C -1.877 173.848 176.094 -0.614 0.000 1.024 42 V CA -0.788 60.843 62.300 -1.115 0.000 1.105 42 V CB 0.108 31.534 31.823 -0.662 0.000 0.938 42 V HN 0.461 nan 8.190 nan 0.000 0.482 43 P HA 0.164 nan 4.420 nan 0.000 0.256 43 P C -0.767 176.421 177.300 -0.186 0.000 1.688 43 P CA 0.236 63.174 63.100 -0.270 0.000 1.162 43 P CB 0.183 31.765 31.700 -0.197 0.000 1.870 44 V N 2.901 122.721 119.914 -0.157 0.000 2.524 44 V HA 0.672 4.787 4.120 -0.008 0.000 0.297 44 V C 0.512 176.577 176.094 -0.047 0.000 1.035 44 V CA -0.536 61.708 62.300 -0.093 0.000 0.867 44 V CB 2.184 33.938 31.823 -0.116 0.000 1.004 44 V HN 0.499 nan 8.190 nan 0.000 0.426 45 G N 2.314 111.112 108.800 -0.004 0.000 2.524 45 G HA2 0.749 4.704 3.960 -0.008 0.000 0.310 45 G HA3 0.749 4.704 3.960 -0.008 0.000 0.310 45 G C -0.761 174.168 174.900 0.047 0.000 1.279 45 G CA -0.417 44.696 45.100 0.022 0.000 0.974 45 G HN 1.224 nan 8.290 nan 0.000 0.484 46 C N 0.821 120.149 119.300 0.046 0.000 3.239 46 C HA 0.902 5.357 4.460 -0.008 0.000 0.317 46 C C -1.191 173.825 174.990 0.043 0.000 1.310 46 C CA -1.050 58.004 59.018 0.061 0.000 1.371 46 C CB 0.495 28.262 27.740 0.046 0.000 1.714 46 C HN 0.745 nan 8.230 nan 0.000 0.473 47 L N 1.917 123.175 121.223 0.058 0.000 2.422 47 L HA 0.721 5.056 4.340 -0.008 0.000 0.264 47 L C -0.454 176.412 176.870 -0.006 0.000 0.984 47 L CA -0.628 54.205 54.840 -0.012 0.000 0.819 47 L CB 2.049 44.068 42.059 -0.067 0.000 1.330 47 L HN 0.746 nan 8.230 nan 0.000 0.410 48 M N 3.242 122.770 119.600 -0.121 0.000 2.134 48 M HA 0.476 4.951 4.480 -0.008 0.000 0.310 48 M C -1.285 174.861 176.300 -0.257 0.000 0.966 48 M CA -0.623 54.591 55.300 -0.144 0.000 0.922 48 M CB 2.069 34.581 32.600 -0.148 0.000 1.537 48 M HN 0.150 nan 8.290 nan 0.000 0.424 49 V N 3.565 123.352 119.914 -0.212 0.000 2.435 49 V HA 0.435 4.551 4.120 -0.008 0.000 0.290 49 V C -1.223 174.803 176.094 -0.112 0.000 1.030 49 V CA -0.696 61.433 62.300 -0.286 0.000 0.881 49 V CB 1.400 32.981 31.823 -0.403 0.000 0.983 49 V HN 0.699 nan 8.190 nan 0.000 0.445 50 Y N 4.464 124.577 120.300 -0.311 0.000 2.391 50 Y HA 0.474 5.018 4.550 -0.009 0.000 0.341 50 Y C 0.515 176.298 175.900 -0.195 0.000 0.965 50 Y CA -1.012 56.933 58.100 -0.259 0.000 1.067 50 Y CB 1.315 39.529 38.460 -0.410 0.000 1.199 50 Y HN 0.732 nan 8.280 nan 0.000 0.450 51 N N 4.312 122.571 118.700 -0.735 0.000 2.707 51 N HA -0.314 4.422 4.740 -0.008 0.000 0.253 51 N C 0.010 175.363 175.510 -0.261 0.000 0.998 51 N CA 1.633 54.327 53.050 -0.593 0.000 0.751 51 N CB -1.140 36.801 38.487 -0.909 0.000 0.920 51 N HN 0.858 nan 8.380 nan 0.000 0.539 52 N N -1.158 117.482 118.700 -0.099 0.000 2.708 52 N HA -0.281 4.454 4.740 -0.008 0.000 0.251 52 N C -0.735 174.739 175.510 -0.060 0.000 1.123 52 N CA 1.804 54.821 53.050 -0.054 0.000 0.739 52 N CB -0.625 37.633 38.487 -0.381 0.000 1.113 52 N HN 0.855 nan 8.380 nan 0.000 0.561 53 E N -0.762 119.369 120.200 -0.115 0.000 2.222 53 E HA 0.464 4.809 4.350 -0.008 0.000 0.267 53 E C -0.755 175.684 176.600 -0.268 0.000 0.884 53 E CA -0.900 55.426 56.400 -0.122 0.000 0.764 53 E CB 1.386 31.048 29.700 -0.063 0.000 1.169 53 E HN 0.037 nan 8.360 nan 0.000 0.413 54 V N 5.190 124.940 119.914 -0.273 0.000 2.415 54 V HA 0.024 4.139 4.120 -0.008 0.000 0.267 54 V C 0.720 176.603 176.094 -0.352 0.000 1.042 54 V CA 0.054 62.124 62.300 -0.384 0.000 1.000 54 V CB 0.927 32.556 31.823 -0.323 0.000 1.015 54 V HN 0.702 nan 8.190 nan 0.000 0.478 55 V N 4.265 123.898 119.914 -0.468 0.000 3.661 55 V HA 0.562 4.677 4.120 -0.008 0.000 0.271 55 V C 0.866 176.742 176.094 -0.364 0.000 1.315 55 V CA 1.079 62.971 62.300 -0.680 0.000 1.072 55 V CB 0.514 31.726 31.823 -1.018 0.000 0.830 55 V HN 0.913 nan 8.190 nan 0.000 0.443 56 G N 0.111 108.766 108.800 -0.242 0.000 2.768 56 G HA2 0.525 4.480 3.960 -0.008 0.000 0.297 56 G HA3 0.525 4.480 3.960 -0.008 0.000 0.297 56 G C -1.463 173.382 174.900 -0.092 0.000 1.430 56 G CA -0.592 44.436 45.100 -0.120 0.000 1.030 56 G HN 0.139 nan 8.290 nan 0.000 0.553 57 K N -0.298 120.078 120.400 -0.041 0.000 2.350 57 K HA 0.881 5.196 4.320 -0.008 0.000 0.241 57 K C -0.307 176.295 176.600 0.003 0.000 0.994 57 K CA -0.845 55.430 56.287 -0.020 0.000 0.839 57 K CB 2.870 35.366 32.500 -0.007 0.000 1.244 57 K HN 0.945 nan 8.250 nan 0.000 0.443 58 G N 1.119 109.926 108.800 0.013 0.000 2.716 58 G HA2 0.362 4.317 3.960 -0.008 0.000 0.299 58 G HA3 0.362 4.317 3.960 -0.008 0.000 0.299 58 G C -1.606 173.304 174.900 0.017 0.000 1.450 58 G CA -0.729 44.382 45.100 0.019 0.000 0.968 58 G HN 0.394 nan 8.290 nan 0.000 0.566 59 R N 0.174 120.681 120.500 0.012 0.000 2.828 59 R HA 0.455 4.791 4.340 -0.008 0.000 0.264 59 R C -0.138 176.157 176.300 -0.007 0.000 1.022 59 R CA -0.988 55.109 56.100 -0.004 0.000 1.021 59 R CB 1.041 31.335 30.300 -0.009 0.000 1.163 59 R HN 0.492 nan 8.270 nan 0.000 0.494 60 N N 1.316 119.992 118.700 -0.040 0.000 2.411 60 N HA -0.047 4.688 4.740 -0.008 0.000 0.261 60 N C -0.412 175.087 175.510 -0.019 0.000 1.248 60 N CA 0.720 53.744 53.050 -0.043 0.000 0.885 60 N CB 0.452 38.859 38.487 -0.133 0.000 1.062 60 N HN 0.480 nan 8.380 nan 0.000 0.471 61 E N 1.276 121.487 120.200 0.019 0.000 2.734 61 E HA 0.083 4.428 4.350 -0.008 0.000 0.211 61 E C 0.730 177.354 176.600 0.039 0.000 0.991 61 E CA -0.070 56.344 56.400 0.024 0.000 1.065 61 E CB 0.526 30.244 29.700 0.029 0.000 1.047 61 E HN 0.288 nan 8.360 nan 0.000 0.470 62 V N 1.375 121.319 119.914 0.051 0.000 2.343 62 V HA -0.277 3.838 4.120 -0.008 0.000 0.247 62 V C 1.758 177.888 176.094 0.061 0.000 1.051 62 V CA 1.744 64.089 62.300 0.076 0.000 1.036 62 V CB -0.262 31.626 31.823 0.109 0.000 0.654 62 V HN 0.372 nan 8.190 nan 0.000 0.451 63 N N -0.128 118.603 118.700 0.052 0.000 2.135 63 N HA -0.125 4.611 4.740 -0.008 0.000 0.186 63 N C 1.905 177.440 175.510 0.041 0.000 1.027 63 N CA 1.165 54.247 53.050 0.054 0.000 0.849 63 N CB -0.385 38.140 38.487 0.063 0.000 1.002 63 N HN 0.559 nan 8.380 nan 0.000 0.425 64 Q N -0.098 119.722 119.800 0.033 0.000 2.014 64 Q HA -0.134 4.201 4.340 -0.008 0.000 0.207 64 Q C 1.918 177.935 176.000 0.028 0.000 0.993 64 Q CA 2.033 57.853 55.803 0.028 0.000 0.850 64 Q CB -0.465 28.286 28.738 0.022 0.000 0.916 64 Q HN 0.283 nan 8.270 nan 0.000 0.417 65 T N -0.553 114.020 114.554 0.031 0.000 3.023 65 T HA -0.048 4.297 4.350 -0.008 0.000 0.266 65 T C 0.110 174.828 174.700 0.031 0.000 1.093 65 T CA 0.485 62.603 62.100 0.030 0.000 1.129 65 T CB -0.039 68.849 68.868 0.032 0.000 0.899 65 T HN 0.274 nan 8.240 nan 0.000 0.491 66 K N 1.323 121.745 120.400 0.036 0.000 3.071 66 K HA -0.173 4.143 4.320 -0.008 0.000 0.265 66 K C -0.559 176.063 176.600 0.036 0.000 1.060 66 K CA 0.517 56.826 56.287 0.037 0.000 0.767 66 K CB -1.494 31.024 32.500 0.030 0.000 1.241 66 K HN 0.385 nan 8.250 nan 0.000 0.486 67 N N -0.301 118.425 118.700 0.043 0.000 2.504 67 N HA 0.434 5.169 4.740 -0.008 0.000 0.280 67 N C 0.285 175.829 175.510 0.056 0.000 1.052 67 N CA 0.144 53.217 53.050 0.039 0.000 0.887 67 N CB 1.708 40.213 38.487 0.029 0.000 1.323 67 N HN 0.055 nan 8.380 nan 0.000 0.509 68 A N 2.164 125.017 122.820 0.055 0.000 2.066 68 A HA -0.077 4.238 4.320 -0.008 0.000 0.218 68 A C 1.742 179.356 177.584 0.050 0.000 1.157 68 A CA 1.884 53.971 52.037 0.084 0.000 0.670 68 A CB -0.776 18.264 19.000 0.067 0.000 0.804 68 A HN 0.791 nan 8.150 nan 0.000 0.453 69 T N -2.456 112.090 114.554 -0.014 0.000 3.035 69 T HA -0.023 4.323 4.350 -0.008 0.000 0.268 69 T C 1.143 175.799 174.700 -0.074 0.000 1.109 69 T CA 0.486 62.522 62.100 -0.107 0.000 1.119 69 T CB -0.348 68.481 68.868 -0.066 0.000 0.900 69 T HN 0.404 nan 8.240 nan 0.000 0.503 70 R N 2.013 122.547 120.500 0.057 0.000 4.164 70 R HA 0.217 4.552 4.340 -0.008 0.000 0.195 70 R C -0.199 176.224 176.300 0.204 0.000 1.712 70 R CA -0.154 56.003 56.100 0.094 0.000 1.457 70 R CB -0.274 30.067 30.300 0.067 0.000 1.387 70 R HN 0.673 nan 8.270 nan 0.000 0.785 71 H N -0.481 118.600 119.070 0.018 0.000 2.607 71 H HA 0.086 4.637 4.556 -0.008 0.000 0.367 71 H C 1.345 176.675 175.328 0.003 0.000 1.181 71 H CA -0.257 55.799 56.048 0.013 0.000 1.402 71 H CB 1.431 31.206 29.762 0.023 0.000 1.474 71 H HN 0.436 nan 8.280 nan 0.000 0.596 72 A N 2.770 125.642 122.820 0.086 0.000 1.940 72 A HA -0.314 4.001 4.320 -0.008 0.000 0.221 72 A C 2.035 179.651 177.584 0.053 0.000 1.190 72 A CA 2.296 54.359 52.037 0.042 0.000 0.647 72 A CB -0.498 18.507 19.000 0.008 0.000 0.821 72 A HN 0.811 nan 8.150 nan 0.000 0.457 73 E N -0.747 119.494 120.200 0.067 0.000 2.106 73 E HA -0.121 4.224 4.350 -0.008 0.000 0.192 73 E C 2.088 178.711 176.600 0.037 0.000 0.984 73 E CA 1.387 57.811 56.400 0.040 0.000 0.806 73 E CB -0.271 29.445 29.700 0.027 0.000 0.750 73 E HN 0.541 nan 8.360 nan 0.000 0.458 74 M N 0.074 119.703 119.600 0.048 0.000 2.200 74 M HA -0.062 4.413 4.480 -0.008 0.000 0.265 74 M C 2.223 178.544 176.300 0.036 0.000 1.066 74 M CA 0.912 56.228 55.300 0.027 0.000 1.127 74 M CB -0.538 32.070 32.600 0.014 0.000 1.379 74 M HN 0.044 nan 8.290 nan 0.000 0.420 75 V N 0.767 120.708 119.914 0.045 0.000 2.343 75 V HA -0.239 3.876 4.120 -0.008 0.000 0.247 75 V C 2.753 178.872 176.094 0.042 0.000 1.051 75 V CA 1.815 64.140 62.300 0.041 0.000 1.036 75 V CB -1.331 30.515 31.823 0.039 0.000 0.654 75 V HN 0.465 nan 8.190 nan 0.000 0.451 76 A N 0.127 122.971 122.820 0.040 0.000 1.865 76 A HA -0.216 4.099 4.320 -0.008 0.000 0.217 76 A C 2.173 179.799 177.584 0.071 0.000 1.191 76 A CA 2.133 54.192 52.037 0.036 0.000 0.623 76 A CB -0.635 18.378 19.000 0.023 0.000 0.826 76 A HN 0.489 nan 8.150 nan 0.000 0.444 77 I N -0.096 120.536 120.570 0.103 0.000 2.248 77 I HA -0.284 3.881 4.170 -0.008 0.000 0.248 77 I C 1.848 178.080 176.117 0.191 0.000 1.107 77 I CA 1.617 63.035 61.300 0.198 0.000 1.373 77 I CB -0.411 37.636 38.000 0.078 0.000 1.055 77 I HN 0.264 nan 8.210 nan 0.000 0.418 78 D N 0.217 120.680 120.400 0.105 0.000 2.117 78 D HA -0.171 4.464 4.640 -0.008 0.000 0.198 78 D C 2.242 178.600 176.300 0.096 0.000 0.982 78 D CA 1.030 55.084 54.000 0.090 0.000 0.828 78 D CB -0.174 40.659 40.800 0.055 0.000 0.967 78 D HN 0.363 nan 8.370 nan 0.000 0.464 79 Q N 0.011 119.859 119.800 0.079 0.000 2.084 79 Q HA -0.099 4.236 4.340 -0.008 0.000 0.202 79 Q C 2.254 178.309 176.000 0.091 0.000 0.978 79 Q CA 0.894 56.741 55.803 0.073 0.000 0.844 79 Q CB 0.140 28.904 28.738 0.043 0.000 0.898 79 Q HN 0.171 nan 8.270 nan 0.000 0.426 80 V N 0.951 120.897 119.914 0.054 0.000 2.407 80 V HA -0.260 3.855 4.120 -0.008 0.000 0.248 80 V C 2.187 178.333 176.094 0.086 0.000 1.055 80 V CA 1.410 63.688 62.300 -0.037 0.000 1.049 80 V CB -0.506 31.134 31.823 -0.305 0.000 0.662 80 V HN 0.336 nan 8.190 nan 0.000 0.455 81 L N -0.229 121.111 121.223 0.196 0.000 2.083 81 L HA -0.193 4.142 4.340 -0.008 0.000 0.209 81 L C 2.461 179.409 176.870 0.130 0.000 1.083 81 L CA 1.796 56.758 54.840 0.204 0.000 0.752 81 L CB -0.578 41.594 42.059 0.190 0.000 0.899 81 L HN 0.405 nan 8.230 nan 0.000 0.433 82 D N -0.857 119.614 120.400 0.117 0.000 2.117 82 D HA -0.243 4.392 4.640 -0.008 0.000 0.198 82 D C 1.941 178.295 176.300 0.089 0.000 0.982 82 D CA 1.107 55.157 54.000 0.083 0.000 0.828 82 D CB 0.007 40.852 40.800 0.076 0.000 0.967 82 D HN 0.378 nan 8.370 nan 0.000 0.464 83 W N 1.203 122.472 121.300 -0.051 0.000 2.338 83 W HA -0.261 4.395 4.660 -0.007 0.000 0.304 83 W C 2.628 179.098 176.519 -0.082 0.000 1.212 83 W CA 1.328 58.629 57.345 -0.074 0.000 1.264 83 W CB -0.507 28.886 29.460 -0.111 0.000 1.142 83 W HN 0.062 nan 8.180 nan 0.000 0.512 84 C N -0.307 119.091 119.300 0.164 0.000 2.429 84 C HA -0.148 4.308 4.460 -0.008 0.000 0.277 84 C C 2.790 177.728 174.990 -0.086 0.000 1.262 84 C CA 1.227 60.267 59.018 0.036 0.000 1.733 84 C CB -1.499 26.292 27.740 0.086 0.000 2.010 84 C HN 0.377 nan 8.230 nan 0.000 0.483 85 R N 0.675 121.147 120.500 -0.046 0.000 2.113 85 R HA -0.241 4.094 4.340 -0.008 0.000 0.244 85 R C 2.103 178.329 176.300 -0.123 0.000 1.142 85 R CA 2.038 58.103 56.100 -0.059 0.000 0.953 85 R CB -0.280 30.003 30.300 -0.028 0.000 0.860 85 R HN 0.646 nan 8.270 nan 0.000 0.438 86 Q N -0.898 118.785 119.800 -0.196 0.000 2.302 86 Q HA -0.023 4.312 4.340 -0.008 0.000 0.202 86 Q C 1.947 177.741 176.000 -0.344 0.000 0.936 86 Q CA 1.287 56.945 55.803 -0.241 0.000 0.886 86 Q CB 0.415 29.008 28.738 -0.243 0.000 0.986 86 Q HN 0.394 nan 8.270 nan 0.000 0.487 87 S N -0.983 114.395 115.700 -0.536 0.000 2.527 87 S HA 0.118 4.583 4.470 -0.008 0.000 0.222 87 S C 1.613 176.042 174.600 -0.286 0.000 0.985 87 S CA 0.518 58.384 58.200 -0.557 0.000 0.921 87 S CB 0.202 62.766 63.200 -1.060 0.000 0.772 87 S HN 0.503 nan 8.310 nan 0.000 0.529 88 G N 1.186 109.864 108.800 -0.204 0.000 2.184 88 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.264 88 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.264 88 G C 0.118 174.974 174.900 -0.073 0.000 0.975 88 G CA 0.434 45.467 45.100 -0.111 0.000 0.642 88 G HN 0.532 nan 8.290 nan 0.000 0.536 89 K N 1.190 121.539 120.400 -0.085 0.000 2.258 89 K HA 0.455 4.771 4.320 -0.008 0.000 0.264 89 K C 0.962 177.563 176.600 0.003 0.000 1.007 89 K CA 0.430 56.708 56.287 -0.015 0.000 0.941 89 K CB 1.208 33.728 32.500 0.033 0.000 0.966 89 K HN 0.625 nan 8.250 nan 0.000 0.480 90 S N 1.034 116.749 115.700 0.025 0.000 2.586 90 S HA 0.228 4.693 4.470 -0.008 0.000 0.274 90 S C -1.887 172.752 174.600 0.066 0.000 1.281 90 S CA -1.191 57.036 58.200 0.044 0.000 1.035 90 S CB 1.404 64.633 63.200 0.048 0.000 0.962 90 S HN 0.214 nan 8.310 nan 0.000 0.512 91 P HA -0.166 nan 4.420 nan 0.000 0.215 91 P C 1.924 179.395 177.300 0.285 0.000 1.157 91 P CA 1.940 65.192 63.100 0.252 0.000 0.874 91 P CB -0.212 31.661 31.700 0.289 0.000 0.790 92 S N -0.093 115.710 115.700 0.172 0.000 2.365 92 S HA -0.283 4.182 4.470 -0.008 0.000 0.225 92 S C 2.095 176.783 174.600 0.147 0.000 1.039 92 S CA 1.629 59.912 58.200 0.140 0.000 1.033 92 S CB -1.499 61.753 63.200 0.087 0.000 0.887 92 S HN 0.218 nan 8.310 nan 0.000 0.447 93 E N 0.680 120.958 120.200 0.131 0.000 2.097 93 E HA -0.156 4.190 4.350 -0.008 0.000 0.196 93 E C 1.865 178.562 176.600 0.163 0.000 1.000 93 E CA 1.738 58.238 56.400 0.166 0.000 0.804 93 E CB -0.147 29.615 29.700 0.103 0.000 0.740 93 E HN 0.527 nan 8.360 nan 0.000 0.454 94 V N -0.172 119.707 119.914 -0.059 0.000 2.300 94 V HA -0.148 3.968 4.120 -0.008 0.000 0.241 94 V C 1.969 177.909 176.094 -0.258 0.000 1.034 94 V CA 1.500 63.526 62.300 -0.458 0.000 1.021 94 V CB -0.683 30.740 31.823 -0.666 0.000 0.662 94 V HN 0.255 nan 8.190 nan 0.000 0.458 95 F N 0.861 120.751 119.950 -0.099 0.000 2.161 95 F HA -0.191 4.330 4.527 -0.009 0.000 0.300 95 F C 2.452 178.211 175.800 -0.068 0.000 1.089 95 F CA 1.840 59.793 58.000 -0.079 0.000 1.282 95 F CB -0.366 38.589 39.000 -0.075 0.000 1.010 95 F HN 0.194 nan 8.300 nan 0.000 0.485 96 E N -1.321 118.927 120.200 0.079 0.000 2.333 96 E HA -0.174 4.171 4.350 -0.008 0.000 0.198 96 E C 0.349 176.712 176.600 -0.395 0.000 1.007 96 E CA 0.955 57.257 56.400 -0.164 0.000 0.845 96 E CB -0.173 29.374 29.700 -0.255 0.000 0.766 96 E HN 0.567 nan 8.360 nan 0.000 0.507 97 H N -1.327 117.833 119.070 0.150 0.000 2.492 97 H HA 0.238 4.789 4.556 -0.008 0.000 0.264 97 H C -0.893 174.539 175.328 0.174 0.000 1.150 97 H CA -0.190 55.964 56.048 0.177 0.000 0.962 97 H CB 0.831 30.728 29.762 0.224 0.000 1.766 97 H HN -0.145 nan 8.280 nan 0.000 0.589 98 T N 0.961 115.599 114.554 0.141 0.000 2.829 98 T HA 0.443 4.789 4.350 -0.008 0.000 0.280 98 T C -0.105 174.588 174.700 -0.012 0.000 0.999 98 T CA -0.683 61.453 62.100 0.060 0.000 0.983 98 T CB 2.216 71.046 68.868 -0.064 0.000 0.968 98 T HN -0.059 nan 8.240 nan 0.000 0.446 99 V N 3.750 123.634 119.914 -0.050 0.000 2.435 99 V HA 0.480 4.595 4.120 -0.008 0.000 0.290 99 V C -0.316 175.568 176.094 -0.350 0.000 1.030 99 V CA -0.876 61.302 62.300 -0.204 0.000 0.881 99 V CB 1.528 33.213 31.823 -0.230 0.000 0.983 99 V HN 0.683 nan 8.190 nan 0.000 0.445 100 L N 5.901 126.884 121.223 -0.399 0.000 2.282 100 L HA 0.548 4.883 4.340 -0.008 0.000 0.288 100 L C -1.222 175.392 176.870 -0.427 0.000 1.033 100 L CA 0.091 54.751 54.840 -0.300 0.000 0.807 100 L CB 0.865 42.814 42.059 -0.184 0.000 1.209 100 L HN 0.560 nan 8.230 nan 0.000 0.423 101 Y N 5.161 125.450 120.300 -0.018 0.000 2.388 101 Y HA 0.578 5.124 4.550 -0.006 0.000 0.328 101 Y C -0.142 175.788 175.900 0.051 0.000 0.963 101 Y CA -0.970 57.152 58.100 0.036 0.000 1.240 101 Y CB 1.429 39.919 38.460 0.049 0.000 1.118 101 Y HN 0.439 nan 8.280 nan 0.000 0.484 102 V N -0.927 119.099 119.914 0.186 0.000 2.823 102 V HA 0.485 4.601 4.120 -0.008 0.000 0.312 102 V C 0.470 176.670 176.094 0.178 0.000 1.072 102 V CA -0.711 61.675 62.300 0.144 0.000 0.937 102 V CB 1.745 33.620 31.823 0.088 0.000 1.013 102 V HN 0.676 nan 8.190 nan 0.000 0.430 103 T N 2.173 116.802 114.554 0.126 0.000 2.915 103 T HA 0.094 4.439 4.350 -0.008 0.000 0.269 103 T C 0.554 175.327 174.700 0.121 0.000 1.071 103 T CA 1.515 63.689 62.100 0.123 0.000 1.132 103 T CB -0.088 68.819 68.868 0.065 0.000 0.878 103 T HN 0.624 nan 8.240 nan 0.000 0.479 104 V N 0.954 120.908 119.914 0.065 0.000 2.789 104 V HA 0.318 4.433 4.120 -0.008 0.000 0.311 104 V C -0.138 175.861 176.094 -0.159 0.000 1.073 104 V CA -1.671 60.630 62.300 0.003 0.000 0.921 104 V CB 2.146 33.955 31.823 -0.023 0.000 1.009 104 V HN 0.219 nan 8.190 nan 0.000 0.426 105 E N 4.195 124.121 120.200 -0.458 0.000 2.820 105 E HA -0.056 4.289 4.350 -0.008 0.000 0.251 105 E C -2.303 174.092 176.600 -0.343 0.000 0.944 105 E CA -0.853 55.026 56.400 -0.869 0.000 0.955 105 E CB 0.574 29.818 29.700 -0.759 0.000 0.904 105 E HN 0.375 nan 8.360 nan 0.000 0.513 106 P HA -0.088 nan 4.420 nan 0.000 0.262 106 P C -0.149 177.098 177.300 -0.089 0.000 1.182 106 P CA -0.232 62.815 63.100 -0.088 0.000 0.761 106 P CB 0.196 31.879 31.700 -0.029 0.000 0.795 107 C N 3.142 122.419 119.300 -0.039 0.000 2.640 107 C HA 0.259 4.714 4.460 -0.008 0.000 0.330 107 C C 2.092 176.887 174.990 -0.324 0.000 1.416 107 C CA -0.311 58.613 59.018 -0.158 0.000 2.396 107 C CB -0.953 26.814 27.740 0.045 0.000 2.330 107 C HN 0.604 nan 8.230 nan 0.000 0.704 108 I N 0.826 120.945 120.570 -0.753 0.000 2.264 108 I HA -0.236 3.929 4.170 -0.008 0.000 0.248 108 I C 2.715 178.646 176.117 -0.309 0.000 1.111 108 I CA 2.117 63.074 61.300 -0.572 0.000 1.382 108 I CB -0.437 37.087 38.000 -0.793 0.000 1.060 108 I HN 0.784 nan 8.210 nan 0.000 0.418 109 M N 0.035 119.471 119.600 -0.272 0.000 2.077 109 M HA -0.238 4.237 4.480 -0.008 0.000 0.261 109 M C 2.581 178.834 176.300 -0.079 0.000 1.070 109 M CA 2.020 57.259 55.300 -0.101 0.000 1.125 109 M CB -0.199 32.376 32.600 -0.042 0.000 1.339 109 M HN 0.347 nan 8.290 nan 0.000 0.409 110 C N 0.659 119.922 119.300 -0.062 0.000 2.432 110 C HA -0.067 4.388 4.460 -0.008 0.000 0.277 110 C C 3.006 177.985 174.990 -0.018 0.000 1.249 110 C CA 1.041 60.040 59.018 -0.031 0.000 1.725 110 C CB -1.510 26.239 27.740 0.015 0.000 2.028 110 C HN 0.747 nan 8.230 nan 0.000 0.477 111 A N 0.570 123.393 122.820 0.006 0.000 1.948 111 A HA -0.046 4.269 4.320 -0.008 0.000 0.220 111 A C 2.327 179.988 177.584 0.128 0.000 1.177 111 A CA 2.301 54.418 52.037 0.133 0.000 0.636 111 A CB -0.840 18.229 19.000 0.116 0.000 0.815 111 A HN 0.617 nan 8.150 nan 0.000 0.449 112 A N -0.473 122.359 122.820 0.021 0.000 1.929 112 A HA 0.262 4.578 4.320 -0.008 0.000 0.216 112 A C 2.467 180.054 177.584 0.005 0.000 1.176 112 A CA 1.765 53.810 52.037 0.014 0.000 0.628 112 A CB -0.871 18.116 19.000 -0.023 0.000 0.816 112 A HN 1.012 nan 8.150 nan 0.000 0.444 113 A N 0.071 122.876 122.820 -0.024 0.000 1.877 113 A HA -0.044 4.271 4.320 -0.008 0.000 0.216 113 A C 2.147 179.682 177.584 -0.081 0.000 1.186 113 A CA 1.478 53.479 52.037 -0.060 0.000 0.620 113 A CB -0.619 18.337 19.000 -0.073 0.000 0.822 113 A HN 0.468 nan 8.150 nan 0.000 0.443 114 L N -1.231 119.944 121.223 -0.080 0.000 2.046 114 L HA -0.196 4.139 4.340 -0.008 0.000 0.208 114 L C 2.835 179.661 176.870 -0.073 0.000 1.077 114 L CA 1.443 56.179 54.840 -0.172 0.000 0.747 114 L CB -0.605 41.208 42.059 -0.410 0.000 0.896 114 L HN 0.365 nan 8.230 nan 0.000 0.432 115 R N 0.214 120.801 120.500 0.145 0.000 2.113 115 R HA -0.213 4.122 4.340 -0.008 0.000 0.244 115 R C 2.309 178.631 176.300 0.036 0.000 1.142 115 R CA 1.627 57.830 56.100 0.173 0.000 0.953 115 R CB -0.550 29.837 30.300 0.146 0.000 0.860 115 R HN 0.336 nan 8.270 nan 0.000 0.438 116 L N -0.173 121.042 121.223 -0.014 0.000 2.093 116 L HA -0.149 4.187 4.340 -0.008 0.000 0.208 116 L C 2.333 179.139 176.870 -0.108 0.000 1.085 116 L CA 0.805 55.613 54.840 -0.054 0.000 0.755 116 L CB -0.208 41.813 42.059 -0.064 0.000 0.904 116 L HN 0.217 nan 8.230 nan 0.000 0.435 117 M N -0.436 119.061 119.600 -0.173 0.000 2.562 117 M HA -0.056 4.420 4.480 -0.008 0.000 0.257 117 M C 0.763 176.976 176.300 -0.145 0.000 1.099 117 M CA 0.823 55.947 55.300 -0.294 0.000 1.099 117 M CB -0.561 31.729 32.600 -0.517 0.000 1.427 117 M HN 0.150 nan 8.290 nan 0.000 0.489 118 K N 0.041 120.402 120.400 -0.064 0.000 3.192 118 K HA -0.180 4.136 4.320 -0.008 0.000 0.278 118 K C -0.568 176.032 176.600 -0.000 0.000 1.164 118 K CA 0.091 56.373 56.287 -0.007 0.000 0.816 118 K CB -2.360 30.138 32.500 -0.004 0.000 1.256 118 K HN 0.222 nan 8.250 nan 0.000 0.497 119 I N 2.364 122.913 120.570 -0.034 0.000 2.662 119 I HA -0.052 4.113 4.170 -0.008 0.000 0.285 119 I C -0.303 175.779 176.117 -0.059 0.000 1.161 119 I CA -1.363 59.904 61.300 -0.055 0.000 1.415 119 I CB 0.376 38.278 38.000 -0.162 0.000 1.385 119 I HN 0.061 nan 8.210 nan 0.000 0.552 120 P HA -0.024 nan 4.420 nan 0.000 0.224 120 P C -0.030 177.314 177.300 0.073 0.000 1.157 120 P CA 0.734 63.865 63.100 0.052 0.000 0.799 120 P CB 0.596 32.317 31.700 0.036 0.000 0.809 121 L N -0.386 120.831 121.223 -0.009 0.000 2.455 121 L HA 0.506 4.842 4.340 -0.008 0.000 0.264 121 L C -1.519 175.285 176.870 -0.110 0.000 0.968 121 L CA -0.982 53.855 54.840 -0.006 0.000 0.827 121 L CB 2.596 44.648 42.059 -0.011 0.000 1.317 121 L HN -0.383 nan 8.230 nan 0.000 0.407 122 V N 5.155 125.045 119.914 -0.039 0.000 2.525 122 V HA 0.558 4.673 4.120 -0.008 0.000 0.299 122 V C -0.771 175.316 176.094 -0.013 0.000 1.034 122 V CA -0.676 61.586 62.300 -0.064 0.000 0.863 122 V CB 2.003 33.847 31.823 0.035 0.000 0.999 122 V HN 0.513 nan 8.190 nan 0.000 0.423 123 V N 6.573 126.423 119.914 -0.105 0.000 2.347 123 V HA 0.539 4.654 4.120 -0.008 0.000 0.280 123 V C -0.569 175.603 176.094 0.130 0.000 1.021 123 V CA -0.487 61.797 62.300 -0.027 0.000 0.847 123 V CB 1.047 32.847 31.823 -0.038 0.000 0.990 123 V HN 0.872 nan 8.190 nan 0.000 0.444 124 Y N 2.685 123.036 120.300 0.085 0.000 2.662 124 Y HA 0.930 5.475 4.550 -0.008 0.000 0.335 124 Y C 0.759 176.745 175.900 0.143 0.000 1.066 124 Y CA -0.319 57.846 58.100 0.108 0.000 1.116 124 Y CB 1.722 40.231 38.460 0.082 0.000 1.308 124 Y HN 0.521 nan 8.280 nan 0.000 0.502 125 G N -0.040 109.036 108.800 0.460 0.000 2.548 125 G HA2 0.172 4.127 3.960 -0.008 0.000 0.221 125 G HA3 0.172 4.127 3.960 -0.008 0.000 0.221 125 G C -0.212 174.881 174.900 0.322 0.000 1.796 125 G CA 0.155 45.434 45.100 0.298 0.000 0.889 125 G HN 1.105 nan 8.290 nan 0.000 0.599 126 C N -0.517 118.950 119.300 0.278 0.000 2.335 126 C HA 0.740 5.195 4.460 -0.008 0.000 0.363 126 C C 0.100 175.234 174.990 0.240 0.000 1.198 126 C CA -1.269 57.880 59.018 0.218 0.000 2.279 126 C CB 1.383 29.198 27.740 0.124 0.000 2.334 126 C HN 0.481 nan 8.230 nan 0.000 0.559 127 Q N 2.043 121.959 119.800 0.195 0.000 2.373 127 Q HA 0.196 4.532 4.340 -0.008 0.000 0.255 127 Q C -0.355 175.686 176.000 0.069 0.000 0.980 127 Q CA 0.384 56.269 55.803 0.136 0.000 0.882 127 Q CB 0.479 29.296 28.738 0.131 0.000 1.249 127 Q HN 0.816 nan 8.270 nan 0.000 0.438 128 N N 1.950 120.661 118.700 0.019 0.000 2.955 128 N HA 0.031 4.766 4.740 -0.008 0.000 0.242 128 N C 0.271 175.832 175.510 0.085 0.000 1.123 128 N CA 0.039 53.119 53.050 0.051 0.000 0.949 128 N CB 0.414 38.901 38.487 0.000 0.000 1.214 128 N HN 0.437 nan 8.380 nan 0.000 0.504 129 E N 1.247 121.510 120.200 0.104 0.000 2.153 129 E HA -0.128 4.217 4.350 -0.008 0.000 0.194 129 E C 1.164 177.821 176.600 0.096 0.000 0.988 129 E CA 0.947 57.401 56.400 0.090 0.000 0.811 129 E CB 0.362 30.112 29.700 0.083 0.000 0.746 129 E HN 0.539 nan 8.360 nan 0.000 0.466 130 R N -0.702 119.870 120.500 0.120 0.000 2.073 130 R HA -0.039 4.296 4.340 -0.008 0.000 0.229 130 R C 1.109 177.555 176.300 0.243 0.000 1.120 130 R CA 0.881 57.052 56.100 0.118 0.000 0.967 130 R CB 0.145 30.498 30.300 0.088 0.000 0.862 130 R HN 0.099 nan 8.270 nan 0.000 0.436 131 F N -0.233 119.739 119.950 0.038 0.000 2.895 131 F HA 0.352 4.876 4.527 -0.006 0.000 0.334 131 F C -0.083 175.736 175.800 0.031 0.000 1.252 131 F CA -0.882 57.141 58.000 0.039 0.000 1.056 131 F CB 0.401 39.439 39.000 0.062 0.000 1.311 131 F HN -0.127 nan 8.300 nan 0.000 0.506 132 G N 0.490 109.314 108.800 0.041 0.000 2.365 132 G HA2 0.384 4.339 3.960 -0.008 0.000 0.249 132 G HA3 0.384 4.339 3.960 -0.008 0.000 0.249 132 G C 0.923 175.752 174.900 -0.118 0.000 1.288 132 G CA 0.164 45.224 45.100 -0.067 0.000 0.887 132 G HN 0.470 nan 8.290 nan 0.000 0.524 133 G N -0.231 108.479 108.800 -0.151 0.000 3.707 133 G HA2 0.236 4.192 3.960 -0.008 0.000 0.286 133 G HA3 0.236 4.192 3.960 -0.008 0.000 0.286 133 G C 0.559 175.416 174.900 -0.071 0.000 1.112 133 G CA -0.034 44.988 45.100 -0.130 0.000 0.861 133 G HN 0.654 nan 8.290 nan 0.000 0.534 134 C N -0.078 119.194 119.300 -0.047 0.000 2.976 134 C HA 0.670 5.125 4.460 -0.008 0.000 0.274 134 C C 1.768 176.772 174.990 0.024 0.000 1.487 134 C CA -0.069 58.948 59.018 -0.001 0.000 1.789 134 C CB -0.467 27.346 27.740 0.121 0.000 2.771 134 C HN 0.634 nan 8.230 nan 0.000 0.551 135 G N 0.554 109.354 108.800 -0.000 0.000 3.006 135 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.195 135 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.195 135 G C 1.152 176.065 174.900 0.022 0.000 1.034 135 G CA 0.461 45.569 45.100 0.014 0.000 0.807 135 G HN 0.251 nan 8.290 nan 0.000 0.469 136 S N 0.081 115.798 115.700 0.027 0.000 2.354 136 S HA -0.060 4.405 4.470 -0.008 0.000 0.219 136 S C 2.282 176.901 174.600 0.032 0.000 1.035 136 S CA 2.109 60.330 58.200 0.036 0.000 1.037 136 S CB -0.262 62.960 63.200 0.037 0.000 0.956 136 S HN 0.516 nan 8.310 nan 0.000 0.428 137 V N -0.134 119.795 119.914 0.025 0.000 2.788 137 V HA 0.379 4.495 4.120 -0.008 0.000 0.241 137 V C 0.469 176.570 176.094 0.012 0.000 1.083 137 V CA 0.633 62.955 62.300 0.037 0.000 1.103 137 V CB -0.160 31.713 31.823 0.084 0.000 0.800 137 V HN 0.210 nan 8.190 nan 0.000 0.476 138 L N -0.143 121.068 121.223 -0.021 0.000 2.376 138 L HA 0.548 4.883 4.340 -0.008 0.000 0.258 138 L C -0.731 176.108 176.870 -0.051 0.000 1.013 138 L CA -0.438 54.381 54.840 -0.035 0.000 0.822 138 L CB 2.367 44.397 42.059 -0.049 0.000 1.388 138 L HN -0.012 nan 8.230 nan 0.000 0.413 139 N N 1.899 120.566 118.700 -0.055 0.000 2.936 139 N HA 0.250 4.985 4.740 -0.008 0.000 0.243 139 N C 0.521 175.966 175.510 -0.108 0.000 1.149 139 N CA -0.190 52.812 53.050 -0.080 0.000 0.914 139 N CB 0.714 39.160 38.487 -0.068 0.000 1.179 139 N HN 0.505 nan 8.380 nan 0.000 0.502 140 I N 0.811 121.311 120.570 -0.117 0.000 2.546 140 I HA -0.108 4.057 4.170 -0.008 0.000 0.255 140 I C 2.163 178.149 176.117 -0.218 0.000 1.163 140 I CA 0.545 61.774 61.300 -0.118 0.000 1.457 140 I CB -1.068 36.886 38.000 -0.077 0.000 1.092 140 I HN 0.357 nan 8.210 nan 0.000 0.434 141 A N 1.226 123.818 122.820 -0.379 0.000 1.908 141 A HA -0.195 4.120 4.320 -0.008 0.000 0.218 141 A C 2.307 179.533 177.584 -0.598 0.000 1.181 141 A CA 2.314 53.800 52.037 -0.918 0.000 0.627 141 A CB -0.642 17.738 19.000 -1.033 0.000 0.818 141 A HN 0.535 nan 8.150 nan 0.000 0.445 142 S N -1.083 114.420 115.700 -0.328 0.000 2.557 142 S HA 0.600 5.065 4.470 -0.008 0.000 0.223 142 S C 0.705 175.226 174.600 -0.132 0.000 0.969 142 S CA 0.270 58.349 58.200 -0.203 0.000 0.927 142 S CB -0.468 62.645 63.200 -0.144 0.000 0.806 142 S HN 0.874 nan 8.310 nan 0.000 0.489 143 A N 2.034 124.777 122.820 -0.128 0.000 2.511 143 A HA 0.277 4.593 4.320 -0.008 0.000 0.242 143 A C 0.202 177.749 177.584 -0.061 0.000 1.069 143 A CA -0.107 51.882 52.037 -0.080 0.000 0.763 143 A CB -0.236 18.723 19.000 -0.068 0.000 1.001 143 A HN 0.416 nan 8.150 nan 0.000 0.498 144 D N 2.391 122.764 120.400 -0.045 0.000 2.455 144 D HA 0.314 4.949 4.640 -0.008 0.000 0.234 144 D C -0.683 175.601 176.300 -0.026 0.000 1.224 144 D CA 0.430 54.411 54.000 -0.033 0.000 0.999 144 D CB -0.548 40.236 40.800 -0.026 0.000 1.072 144 D HN 0.355 nan 8.370 nan 0.000 0.514 145 L N 5.472 126.680 121.223 -0.025 0.000 2.388 145 L HA 0.333 4.668 4.340 -0.008 0.000 0.267 145 L C -1.365 175.497 176.870 -0.013 0.000 0.995 145 L CA -1.666 53.163 54.840 -0.018 0.000 0.864 145 L CB 1.873 43.920 42.059 -0.020 0.000 1.216 145 L HN 0.223 nan 8.230 nan 0.000 0.430 146 P HA -0.095 nan 4.420 nan 0.000 0.214 146 P C 0.403 177.700 177.300 -0.005 0.000 1.163 146 P CA 1.266 64.362 63.100 -0.007 0.000 0.883 146 P CB 0.219 31.916 31.700 -0.006 0.000 0.788 147 N N -0.212 118.485 118.700 -0.005 0.000 2.376 147 N HA 0.076 4.811 4.740 -0.008 0.000 0.249 147 N C -0.298 175.209 175.510 -0.005 0.000 1.140 147 N CA 0.408 53.456 53.050 -0.004 0.000 0.870 147 N CB 0.066 38.551 38.487 -0.004 0.000 1.124 147 N HN 0.274 nan 8.380 nan 0.000 0.505 148 T N -2.813 111.738 114.554 -0.005 0.000 3.186 148 T HA 0.577 4.922 4.350 -0.008 0.000 0.320 148 T C 0.498 175.197 174.700 -0.001 0.000 0.955 148 T CA -0.357 61.739 62.100 -0.006 0.000 1.030 148 T CB 1.835 70.698 68.868 -0.008 0.000 1.013 148 T HN 0.258 nan 8.240 nan 0.000 0.454 149 G N 3.049 111.848 108.800 -0.001 0.000 2.682 149 G HA2 -0.172 3.783 3.960 -0.008 0.000 0.256 149 G HA3 -0.172 3.783 3.960 -0.008 0.000 0.256 149 G C -0.628 174.283 174.900 0.019 0.000 1.333 149 G CA -0.457 44.648 45.100 0.008 0.000 0.904 149 G HN 1.001 nan 8.290 nan 0.000 0.569 150 R N 0.584 121.108 120.500 0.040 0.000 2.803 150 R HA 0.580 4.915 4.340 -0.008 0.000 0.276 150 R C -2.149 174.195 176.300 0.074 0.000 0.978 150 R CA -1.609 54.518 56.100 0.045 0.000 0.939 150 R CB 2.276 32.603 30.300 0.046 0.000 1.179 150 R HN 0.520 nan 8.270 nan 0.000 0.472 151 P HA 0.097 nan 4.420 nan 0.000 0.272 151 P C -1.095 176.255 177.300 0.083 0.000 1.240 151 P CA 0.030 63.118 63.100 -0.019 0.000 0.791 151 P CB 0.449 32.109 31.700 -0.066 0.000 0.978 152 F N -1.856 118.087 119.950 -0.010 0.000 2.654 152 F HA 0.781 5.304 4.527 -0.006 0.000 0.334 152 F C -0.399 175.400 175.800 -0.003 0.000 1.078 152 F CA -1.583 56.412 58.000 -0.008 0.000 0.986 152 F CB 0.803 39.798 39.000 -0.008 0.000 1.362 152 F HN 0.104 nan 8.300 nan 0.000 0.498 153 Q N 0.516 120.489 119.800 0.288 0.000 2.266 153 Q HA 0.627 4.962 4.340 -0.008 0.000 0.261 153 Q C -1.621 174.515 176.000 0.227 0.000 0.985 153 Q CA -0.388 55.502 55.803 0.145 0.000 0.873 153 Q CB 1.873 30.657 28.738 0.077 0.000 1.306 153 Q HN 0.911 nan 8.270 nan 0.000 0.447 154 C N 3.117 122.494 119.300 0.128 0.000 2.563 154 C HA 0.631 5.086 4.460 -0.008 0.000 0.314 154 C C -0.445 174.535 174.990 -0.016 0.000 1.199 154 C CA -0.790 58.300 59.018 0.119 0.000 1.564 154 C CB 0.629 28.484 27.740 0.192 0.000 2.173 154 C HN 0.769 nan 8.230 nan 0.000 0.485 155 I N 5.047 125.568 120.570 -0.082 0.000 2.503 155 I HA 0.255 4.421 4.170 -0.008 0.000 0.277 155 I C -2.033 173.902 176.117 -0.302 0.000 1.078 155 I CA -1.308 59.913 61.300 -0.133 0.000 1.184 155 I CB 0.897 38.859 38.000 -0.063 0.000 1.353 155 I HN 0.434 nan 8.210 nan 0.000 0.490 156 P HA 0.260 nan 4.420 nan 0.000 0.276 156 P C 0.769 177.898 177.300 -0.284 0.000 1.261 156 P CA 0.224 62.834 63.100 -0.816 0.000 0.800 156 P CB 1.279 32.550 31.700 -0.716 0.000 1.066 157 G N -1.076 107.629 108.800 -0.158 0.000 2.176 157 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.232 157 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.232 157 G C -0.200 174.723 174.900 0.038 0.000 0.986 157 G CA -0.035 45.060 45.100 -0.009 0.000 0.643 157 G HN 0.622 nan 8.290 nan 0.000 0.522 158 Y N 2.667 122.956 120.300 -0.019 0.000 2.587 158 Y HA 0.436 4.981 4.550 -0.009 0.000 0.344 158 Y C 1.434 177.353 175.900 0.031 0.000 1.061 158 Y CA 0.446 58.552 58.100 0.011 0.000 1.370 158 Y CB 0.047 38.524 38.460 0.028 0.000 1.163 158 Y HN 0.373 nan 8.280 nan 0.000 0.527 159 R N 3.063 123.246 120.500 -0.528 0.000 3.422 159 R HA -0.289 4.046 4.340 -0.008 0.000 0.267 159 R C 1.209 177.445 176.300 -0.107 0.000 1.074 159 R CA 0.427 56.318 56.100 -0.349 0.000 0.718 159 R CB -1.768 28.288 30.300 -0.406 0.000 1.157 159 R HN 0.798 nan 8.270 nan 0.000 0.440 160 A N 0.796 123.587 122.820 -0.048 0.000 1.940 160 A HA -0.233 4.082 4.320 -0.008 0.000 0.219 160 A C 1.962 179.555 177.584 0.015 0.000 1.176 160 A CA 1.738 53.789 52.037 0.023 0.000 0.631 160 A CB -0.196 18.832 19.000 0.045 0.000 0.814 160 A HN 0.601 nan 8.150 nan 0.000 0.446 161 E N -0.352 119.841 120.200 -0.011 0.000 2.038 161 E HA -0.239 4.106 4.350 -0.008 0.000 0.195 161 E C 2.064 178.663 176.600 -0.001 0.000 1.000 161 E CA 1.571 57.969 56.400 -0.004 0.000 0.803 161 E CB -0.237 29.452 29.700 -0.018 0.000 0.750 161 E HN 0.765 nan 8.360 nan 0.000 0.448 162 E N 0.726 120.916 120.200 -0.016 0.000 2.017 162 E HA -0.204 4.142 4.350 -0.008 0.000 0.193 162 E C 2.139 178.743 176.600 0.007 0.000 0.997 162 E CA 0.942 57.337 56.400 -0.007 0.000 0.804 162 E CB -0.206 29.481 29.700 -0.021 0.000 0.757 162 E HN 0.231 nan 8.360 nan 0.000 0.448 163 A N 1.032 123.860 122.820 0.013 0.000 1.869 163 A HA -0.248 4.067 4.320 -0.008 0.000 0.218 163 A C 2.502 180.099 177.584 0.023 0.000 1.203 163 A CA 1.967 54.019 52.037 0.026 0.000 0.638 163 A CB -1.177 17.855 19.000 0.054 0.000 0.831 163 A HN 0.232 nan 8.150 nan 0.000 0.450 164 V N -0.113 119.823 119.914 0.036 0.000 2.490 164 V HA -0.239 3.876 4.120 -0.008 0.000 0.250 164 V C 2.396 178.514 176.094 0.040 0.000 1.061 164 V CA 2.638 64.966 62.300 0.047 0.000 1.064 164 V CB -0.521 31.339 31.823 0.061 0.000 0.670 164 V HN 0.734 nan 8.190 nan 0.000 0.461 165 E N -0.868 119.350 120.200 0.030 0.000 2.077 165 E HA -0.247 4.098 4.350 -0.008 0.000 0.193 165 E C 2.265 178.880 176.600 0.025 0.000 0.989 165 E CA 1.792 58.209 56.400 0.029 0.000 0.800 165 E CB -0.133 29.579 29.700 0.021 0.000 0.746 165 E HN 0.588 nan 8.360 nan 0.000 0.452 166 M N 0.219 119.826 119.600 0.013 0.000 2.067 166 M HA -0.187 4.288 4.480 -0.008 0.000 0.260 166 M C 2.456 178.749 176.300 -0.012 0.000 1.069 166 M CA 1.203 56.505 55.300 0.004 0.000 1.117 166 M CB -0.302 32.290 32.600 -0.013 0.000 1.334 166 M HN 0.212 nan 8.290 nan 0.000 0.407 167 L N 0.148 121.343 121.223 -0.048 0.000 2.013 167 L HA -0.296 4.039 4.340 -0.008 0.000 0.212 167 L C 2.486 179.290 176.870 -0.111 0.000 1.073 167 L CA 1.693 56.448 54.840 -0.142 0.000 0.753 167 L CB -0.434 41.572 42.059 -0.089 0.000 0.890 167 L HN 0.321 nan 8.230 nan 0.000 0.432 168 K N -0.901 119.519 120.400 0.033 0.000 2.057 168 K HA -0.167 4.148 4.320 -0.008 0.000 0.207 168 K C 2.020 178.668 176.600 0.081 0.000 1.049 168 K CA 1.982 58.334 56.287 0.108 0.000 0.931 168 K CB -0.228 32.329 32.500 0.095 0.000 0.714 168 K HN 0.505 nan 8.250 nan 0.000 0.440 169 T N -0.767 113.821 114.554 0.056 0.000 2.821 169 T HA -0.152 4.193 4.350 -0.008 0.000 0.267 169 T C 1.745 176.476 174.700 0.053 0.000 1.046 169 T CA 0.786 62.916 62.100 0.050 0.000 1.139 169 T CB -0.467 68.428 68.868 0.046 0.000 0.871 169 T HN 0.184 nan 8.240 nan 0.000 0.454 170 F N 1.772 121.669 119.950 -0.088 0.000 2.126 170 F HA -0.004 4.519 4.527 -0.008 0.000 0.299 170 F C 1.872 177.652 175.800 -0.033 0.000 1.096 170 F CA 0.682 58.613 58.000 -0.114 0.000 1.255 170 F CB -0.795 38.058 39.000 -0.245 0.000 0.997 170 F HN 0.209 nan 8.300 nan 0.000 0.479 171 Y N 0.608 120.743 120.300 -0.274 0.000 2.680 171 Y HA -0.043 4.502 4.550 -0.009 0.000 0.303 171 Y C 0.377 176.120 175.900 -0.262 0.000 1.166 171 Y CA -0.019 57.866 58.100 -0.359 0.000 1.344 171 Y CB -0.446 37.960 38.460 -0.090 0.000 1.002 171 Y HN -0.038 nan 8.280 nan 0.000 0.537 172 K N 1.749 122.104 120.400 -0.075 0.000 2.296 172 K HA 0.293 4.608 4.320 -0.008 0.000 0.257 172 K C -0.441 176.098 176.600 -0.102 0.000 1.088 172 K CA -0.239 56.010 56.287 -0.062 0.000 0.980 172 K CB 0.984 33.473 32.500 -0.018 0.000 1.430 172 K HN 0.096 nan 8.250 nan 0.000 0.441 173 Q N 0.000 119.728 119.800 -0.121 0.000 2.315 173 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 173 Q CA 0.000 55.739 55.803 -0.106 0.000 1.022 173 Q CB 0.000 28.667 28.738 -0.118 0.000 1.108 173 Q HN 0.000 nan 8.270 nan 0.000 0.481