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 1jj2_1_I DATA FIRST_RESID 4 DATA SEQUENCE AEFDADVIVD ARDCIMGRVA SQVAEQALDG ETVAVVNAER AVITGREEQI DATA SEQUENCE VEKYEKRVDI GNDNGYFYPK RPDGIFKRTI RGMLPHKKQR GREAFESVRV DATA SEQUENCE YLGNPYDEDG EVLDGTSLDR LSNIKFVTLG EISETLGANK TW 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.595 177.584 0.019 0.000 1.274 4 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 4 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 5 E N -0.064 120.117 120.200 -0.032 0.000 7.054 5 E HA -0.201 4.149 4.350 -0.000 0.000 0.352 5 E C -1.326 175.387 176.600 0.187 0.000 0.918 5 E CA 1.183 57.590 56.400 0.012 0.000 1.185 5 E CB -0.397 29.310 29.700 0.012 0.000 0.924 5 E HN 1.260 nan 8.360 nan 0.000 0.289 6 F N 3.814 123.764 119.950 -0.000 0.000 2.828 6 F HA 0.181 4.708 4.527 -0.000 0.000 0.355 6 F C -0.427 175.460 175.800 0.145 0.000 1.200 6 F CA -1.121 56.940 58.000 0.102 0.000 1.062 6 F CB 0.987 40.114 39.000 0.212 0.000 1.351 6 F HN 0.184 nan 8.300 nan 0.000 0.504 7 D N 5.072 125.373 120.400 -0.165 0.000 2.542 7 D HA 0.141 4.781 4.640 -0.000 0.000 0.242 7 D C 0.211 176.337 176.300 -0.291 0.000 1.207 7 D CA 0.437 54.342 54.000 -0.158 0.000 1.172 7 D CB 0.417 41.129 40.800 -0.146 0.000 1.126 7 D HN 0.508 nan 8.370 nan 0.000 0.500 8 A N 2.087 124.817 122.820 -0.151 0.000 2.362 8 A HA 0.101 4.421 4.320 -0.000 0.000 0.276 8 A C 1.128 178.640 177.584 -0.120 0.000 1.153 8 A CA -0.525 51.413 52.037 -0.165 0.000 0.813 8 A CB 0.660 19.641 19.000 -0.032 0.000 1.081 8 A HN 0.271 nan 8.150 nan 0.000 0.507 9 D N 0.906 121.235 120.400 -0.117 0.000 2.317 9 D HA 0.049 4.689 4.640 -0.000 0.000 0.211 9 D C -0.054 176.202 176.300 -0.072 0.000 0.966 9 D CA 1.304 55.255 54.000 -0.082 0.000 0.876 9 D CB 0.293 41.051 40.800 -0.070 0.000 0.927 9 D HN 0.255 nan 8.370 nan 0.000 0.519 10 V N 1.413 121.279 119.914 -0.079 0.000 2.777 10 V HA 0.330 4.450 4.120 -0.000 0.000 0.306 10 V C -0.492 175.533 176.094 -0.114 0.000 1.112 10 V CA -0.702 61.550 62.300 -0.080 0.000 0.917 10 V CB 2.862 34.655 31.823 -0.050 0.000 1.018 10 V HN -0.126 nan 8.190 nan 0.000 0.426 11 I N 4.459 124.935 120.570 -0.156 0.000 2.390 11 I HA 0.452 4.622 4.170 -0.000 0.000 0.283 11 I C -0.531 175.502 176.117 -0.140 0.000 1.016 11 I CA -0.729 60.434 61.300 -0.228 0.000 1.151 11 I CB 1.851 39.614 38.000 -0.394 0.000 1.293 11 I HN 0.299 nan 8.210 nan 0.000 0.458 12 V N 5.198 125.049 119.914 -0.106 0.000 2.481 12 V HA 0.209 4.329 4.120 -0.000 0.000 0.286 12 V C 0.091 176.147 176.094 -0.064 0.000 1.042 12 V CA -0.507 61.750 62.300 -0.071 0.000 0.928 12 V CB 1.818 33.607 31.823 -0.057 0.000 0.986 12 V HN 0.641 nan 8.190 nan 0.000 0.462 13 D N 3.700 124.078 120.400 -0.037 0.000 2.359 13 D HA 0.383 5.023 4.640 -0.000 0.000 0.230 13 D C 0.603 176.907 176.300 0.008 0.000 1.118 13 D CA -0.214 53.776 54.000 -0.017 0.000 0.844 13 D CB 2.099 42.892 40.800 -0.011 0.000 1.059 13 D HN 0.600 nan 8.370 nan 0.000 0.493 14 A N 4.782 127.616 122.820 0.024 0.000 2.208 14 A HA -0.016 4.304 4.320 -0.000 0.000 0.209 14 A C 1.372 178.999 177.584 0.071 0.000 1.161 14 A CA -0.091 52.002 52.037 0.094 0.000 0.782 14 A CB -0.108 19.011 19.000 0.199 0.000 0.816 14 A HN 0.628 nan 8.150 nan 0.000 0.477 15 R N 0.861 121.383 120.500 0.037 0.000 2.485 15 R HA -0.015 4.325 4.340 -0.000 0.000 0.304 15 R C -0.764 175.536 176.300 0.001 0.000 0.934 15 R CA 0.851 56.964 56.100 0.022 0.000 1.102 15 R CB -0.309 30.003 30.300 0.019 0.000 0.906 15 R HN 0.340 nan 8.270 nan 0.000 0.407 16 D N 1.508 121.896 120.400 -0.019 0.000 2.911 16 D HA -0.187 4.453 4.640 -0.000 0.000 0.227 16 D C -1.043 175.205 176.300 -0.087 0.000 1.164 16 D CA 1.140 55.093 54.000 -0.078 0.000 0.782 16 D CB -1.244 39.509 40.800 -0.079 0.000 1.094 16 D HN 0.443 nan 8.370 nan 0.000 0.425 17 C N -0.156 119.119 119.300 -0.042 0.000 2.529 17 C HA 0.602 5.062 4.460 -0.000 0.000 0.329 17 C C 1.036 176.004 174.990 -0.037 0.000 1.194 17 C CA -1.054 57.947 59.018 -0.028 0.000 1.779 17 C CB 1.233 28.988 27.740 0.025 0.000 2.322 17 C HN 0.221 nan 8.230 nan 0.000 0.500 18 I N 3.318 123.863 120.570 -0.042 0.000 2.471 18 I HA -0.026 4.144 4.170 -0.000 0.000 0.294 18 I C 1.681 177.763 176.117 -0.058 0.000 1.123 18 I CA 0.270 61.538 61.300 -0.053 0.000 1.336 18 I CB 0.289 38.265 38.000 -0.041 0.000 1.430 18 I HN 0.835 nan 8.210 nan 0.000 0.533 19 M N 5.119 124.629 119.600 -0.150 0.000 2.147 19 M HA -0.276 4.204 4.480 -0.000 0.000 0.253 19 M C 2.025 178.196 176.300 -0.214 0.000 1.075 19 M CA 2.802 57.881 55.300 -0.368 0.000 1.085 19 M CB -0.391 31.865 32.600 -0.574 0.000 1.305 19 M HN 0.741 nan 8.290 nan 0.000 0.409 20 G N -0.351 108.377 108.800 -0.120 0.000 2.418 20 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 20 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 20 G C 1.485 176.392 174.900 0.012 0.000 1.158 20 G CA 0.928 46.005 45.100 -0.039 0.000 0.771 20 G HN 0.543 nan 8.290 nan 0.000 0.545 21 R N -0.389 120.118 120.500 0.011 0.000 2.148 21 R HA 0.062 4.402 4.340 -0.000 0.000 0.223 21 R C 2.573 178.909 176.300 0.060 0.000 1.088 21 R CA 0.745 56.863 56.100 0.029 0.000 0.985 21 R CB -0.199 30.110 30.300 0.015 0.000 0.880 21 R HN 0.325 nan 8.270 nan 0.000 0.451 22 V N 0.670 120.641 119.914 0.096 0.000 2.302 22 V HA -0.149 3.971 4.120 -0.000 0.000 0.243 22 V C 2.418 178.625 176.094 0.187 0.000 1.036 22 V CA 1.833 64.227 62.300 0.156 0.000 1.020 22 V CB -0.703 31.292 31.823 0.287 0.000 0.657 22 V HN 0.348 nan 8.190 nan 0.000 0.453 23 A N -0.093 122.881 122.820 0.256 0.000 1.892 23 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 23 A C 2.580 180.253 177.584 0.148 0.000 1.188 23 A CA 2.581 54.776 52.037 0.263 0.000 0.631 23 A CB -1.014 18.125 19.000 0.231 0.000 0.822 23 A HN 0.511 nan 8.150 nan 0.000 0.447 24 S N -1.100 114.661 115.700 0.102 0.000 2.383 24 S HA -0.257 4.213 4.470 -0.000 0.000 0.229 24 S C 2.137 176.778 174.600 0.068 0.000 1.030 24 S CA 1.912 60.156 58.200 0.073 0.000 1.002 24 S CB -0.337 62.894 63.200 0.052 0.000 0.829 24 S HN 0.691 nan 8.310 nan 0.000 0.467 25 Q N -0.303 119.538 119.800 0.068 0.000 2.163 25 Q HA 0.043 4.383 4.340 -0.000 0.000 0.198 25 Q C 2.251 178.285 176.000 0.055 0.000 0.954 25 Q CA 1.325 57.160 55.803 0.053 0.000 0.851 25 Q CB -0.045 28.719 28.738 0.044 0.000 0.928 25 Q HN 0.477 nan 8.270 nan 0.000 0.459 26 V N 0.875 120.832 119.914 0.070 0.000 2.490 26 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 26 V C 2.145 178.283 176.094 0.074 0.000 1.061 26 V CA 1.707 64.043 62.300 0.061 0.000 1.064 26 V CB -0.903 30.955 31.823 0.058 0.000 0.670 26 V HN 0.364 nan 8.190 nan 0.000 0.461 27 A N 0.471 123.345 122.820 0.091 0.000 1.841 27 A HA -0.241 4.079 4.320 -0.000 0.000 0.214 27 A C 2.229 179.857 177.584 0.074 0.000 1.195 27 A CA 1.901 53.996 52.037 0.097 0.000 0.611 27 A CB -0.586 18.472 19.000 0.098 0.000 0.835 27 A HN 0.550 nan 8.150 nan 0.000 0.443 28 E N 0.145 120.381 120.200 0.059 0.000 2.070 28 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 28 E C 2.105 178.728 176.600 0.040 0.000 1.004 28 E CA 2.228 58.655 56.400 0.045 0.000 0.805 28 E CB -0.356 29.366 29.700 0.037 0.000 0.744 28 E HN 0.722 nan 8.360 nan 0.000 0.451 29 Q N -0.660 119.162 119.800 0.038 0.000 2.119 29 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 29 Q C 2.230 178.248 176.000 0.031 0.000 0.972 29 Q CA 1.226 57.045 55.803 0.028 0.000 0.847 29 Q CB -0.166 28.584 28.738 0.021 0.000 0.903 29 Q HN 0.437 nan 8.270 nan 0.000 0.433 30 A N 0.729 123.577 122.820 0.047 0.000 1.969 30 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 30 A C 1.920 179.537 177.584 0.055 0.000 1.169 30 A CA 0.868 52.938 52.037 0.054 0.000 0.635 30 A CB -0.418 18.630 19.000 0.081 0.000 0.810 30 A HN 0.281 nan 8.150 nan 0.000 0.445 31 L N -0.620 120.636 121.223 0.055 0.000 2.478 31 L HA -0.033 4.307 4.340 -0.000 0.000 0.223 31 L C 0.898 177.788 176.870 0.034 0.000 1.140 31 L CA 0.521 55.390 54.840 0.049 0.000 0.842 31 L CB -0.105 41.984 42.059 0.050 0.000 0.953 31 L HN 0.265 nan 8.230 nan 0.000 0.452 32 D N -0.238 120.179 120.400 0.028 0.000 2.349 32 D HA 0.123 4.763 4.640 -0.000 0.000 0.214 32 D C 1.516 177.823 176.300 0.013 0.000 1.063 32 D CA 0.876 54.887 54.000 0.018 0.000 0.847 32 D CB 0.954 41.763 40.800 0.014 0.000 0.933 32 D HN 0.330 nan 8.370 nan 0.000 0.513 33 G N 0.992 109.801 108.800 0.016 0.000 2.176 33 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 33 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 33 G C 0.188 175.086 174.900 -0.004 0.000 0.986 33 G CA -0.383 44.722 45.100 0.007 0.000 0.643 33 G HN 0.179 nan 8.290 nan 0.000 0.522 34 E N 1.071 121.270 120.200 -0.001 0.000 2.331 34 E HA 0.431 4.781 4.350 -0.000 0.000 0.272 34 E C -0.119 176.470 176.600 -0.018 0.000 1.036 34 E CA 0.087 56.478 56.400 -0.015 0.000 0.864 34 E CB 1.054 30.748 29.700 -0.010 0.000 1.035 34 E HN 0.136 nan 8.360 nan 0.000 0.408 35 T N 2.288 116.808 114.554 -0.057 0.000 2.733 35 T HA 0.347 4.697 4.350 -0.000 0.000 0.294 35 T C -0.025 174.654 174.700 -0.035 0.000 0.956 35 T CA -0.479 61.568 62.100 -0.089 0.000 0.987 35 T CB 0.527 69.236 68.868 -0.266 0.000 0.920 35 T HN 0.094 nan 8.240 nan 0.000 0.470 36 V N 2.240 122.199 119.914 0.075 0.000 2.715 36 V HA 0.887 5.007 4.120 -0.000 0.000 0.310 36 V C -0.066 176.152 176.094 0.206 0.000 1.054 36 V CA -1.150 61.201 62.300 0.086 0.000 0.928 36 V CB 1.796 33.639 31.823 0.034 0.000 1.007 36 V HN 0.983 nan 8.190 nan 0.000 0.437 37 A N 3.269 126.163 122.820 0.125 0.000 2.335 37 A HA 0.812 5.132 4.320 -0.000 0.000 0.304 37 A C -0.964 176.622 177.584 0.004 0.000 1.118 37 A CA -0.523 51.615 52.037 0.169 0.000 0.757 37 A CB 1.568 20.741 19.000 0.289 0.000 1.188 37 A HN 0.665 nan 8.150 nan 0.000 0.460 38 V N 3.364 123.232 119.914 -0.075 0.000 2.370 38 V HA 0.402 4.522 4.120 -0.000 0.000 0.279 38 V C 0.080 176.128 176.094 -0.076 0.000 1.029 38 V CA -0.400 61.780 62.300 -0.200 0.000 0.870 38 V CB 1.234 32.725 31.823 -0.554 0.000 0.984 38 V HN 0.659 nan 8.190 nan 0.000 0.451 39 V N 4.911 124.802 119.914 -0.039 0.000 2.732 39 V HA 0.487 4.607 4.120 -0.000 0.000 0.310 39 V C 0.484 176.582 176.094 0.006 0.000 1.053 39 V CA -0.737 61.585 62.300 0.036 0.000 0.957 39 V CB 1.715 33.556 31.823 0.031 0.000 1.018 39 V HN 1.040 nan 8.190 nan 0.000 0.452 40 N N 1.906 120.624 118.700 0.029 0.000 2.740 40 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 40 N C 1.115 176.622 175.510 -0.005 0.000 1.062 40 N CA 0.884 53.941 53.050 0.012 0.000 0.704 40 N CB -0.985 37.516 38.487 0.023 0.000 0.968 40 N HN 0.920 nan 8.380 nan 0.000 0.547 41 A N 1.021 123.823 122.820 -0.029 0.000 1.917 41 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 41 A C 2.069 179.627 177.584 -0.043 0.000 1.182 41 A CA 1.948 54.003 52.037 0.029 0.000 0.633 41 A CB -0.256 18.736 19.000 -0.014 0.000 0.819 41 A HN 0.615 nan 8.150 nan 0.000 0.448 42 E N 0.444 120.509 120.200 -0.226 0.000 2.267 42 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 42 E C 1.426 177.936 176.600 -0.150 0.000 0.998 42 E CA 1.332 57.499 56.400 -0.389 0.000 0.830 42 E CB -0.371 28.834 29.700 -0.826 0.000 0.751 42 E HN 0.681 nan 8.360 nan 0.000 0.491 43 R N 0.570 121.039 120.500 -0.051 0.000 2.427 43 R HA 0.353 4.693 4.340 -0.000 0.000 0.262 43 R C 0.561 176.876 176.300 0.024 0.000 0.943 43 R CA 0.222 56.329 56.100 0.012 0.000 1.081 43 R CB 0.651 30.970 30.300 0.031 0.000 1.166 43 R HN 0.129 nan 8.270 nan 0.000 0.534 44 A N 0.787 123.626 122.820 0.033 0.000 2.327 44 A HA 0.419 4.739 4.320 -0.000 0.000 0.255 44 A C -0.206 177.369 177.584 -0.016 0.000 1.099 44 A CA -0.199 51.864 52.037 0.043 0.000 0.801 44 A CB 0.977 20.049 19.000 0.121 0.000 1.062 44 A HN 0.073 nan 8.150 nan 0.000 0.496 45 V N 0.998 120.883 119.914 -0.048 0.000 3.114 45 V HA 0.739 4.859 4.120 -0.000 0.000 0.308 45 V C -1.155 174.909 176.094 -0.051 0.000 1.168 45 V CA -0.577 61.703 62.300 -0.032 0.000 1.015 45 V CB 1.961 33.743 31.823 -0.068 0.000 1.050 45 V HN 1.120 nan 8.190 nan 0.000 0.433 46 I N 2.822 123.398 120.570 0.009 0.000 2.569 46 I HA 0.627 4.797 4.170 -0.000 0.000 0.290 46 I C -0.160 176.011 176.117 0.090 0.000 1.088 46 I CA -0.103 61.204 61.300 0.012 0.000 1.047 46 I CB 2.341 40.334 38.000 -0.013 0.000 1.237 46 I HN 0.646 nan 8.210 nan 0.000 0.421 47 T N 4.963 119.563 114.554 0.078 0.000 2.860 47 T HA 0.683 5.033 4.350 -0.000 0.000 0.299 47 T C 0.327 175.083 174.700 0.094 0.000 1.045 47 T CA 0.647 62.818 62.100 0.119 0.000 1.071 47 T CB 1.111 70.024 68.868 0.075 0.000 0.985 47 T HN 1.270 nan 8.240 nan 0.000 0.537 48 G N 0.708 109.564 108.800 0.094 0.000 2.343 48 G HA2 0.028 3.988 3.960 -0.000 0.000 0.465 48 G HA3 0.028 3.988 3.960 -0.000 0.000 0.465 48 G C -0.997 173.925 174.900 0.037 0.000 1.282 48 G CA -1.083 44.051 45.100 0.058 0.000 0.996 48 G HN 0.765 nan 8.290 nan 0.000 0.521 49 R N 0.635 121.149 120.500 0.022 0.000 2.242 49 R HA 0.306 4.646 4.340 -0.000 0.000 0.334 49 R C 1.524 177.827 176.300 0.004 0.000 1.071 49 R CA 0.521 56.624 56.100 0.004 0.000 0.922 49 R CB 0.382 30.684 30.300 0.004 0.000 1.023 49 R HN 0.788 nan 8.270 nan 0.000 0.458 50 E N 3.041 123.232 120.200 -0.014 0.000 2.136 50 E HA -0.315 4.035 4.350 -0.000 0.000 0.202 50 E C 0.526 177.127 176.600 0.003 0.000 1.019 50 E CA 2.187 58.579 56.400 -0.013 0.000 0.819 50 E CB 0.288 29.965 29.700 -0.039 0.000 0.739 50 E HN 0.682 nan 8.360 nan 0.000 0.458 51 E N 0.138 120.338 120.200 -0.001 0.000 2.051 51 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 51 E C 2.049 178.658 176.600 0.015 0.000 0.991 51 E CA 1.915 58.318 56.400 0.005 0.000 0.799 51 E CB -0.277 29.422 29.700 -0.002 0.000 0.748 51 E HN 0.545 nan 8.360 nan 0.000 0.449 52 Q N 0.444 120.254 119.800 0.016 0.000 2.123 52 Q HA -0.030 4.310 4.340 -0.000 0.000 0.199 52 Q C 2.017 178.044 176.000 0.045 0.000 0.966 52 Q CA 1.277 57.092 55.803 0.019 0.000 0.845 52 Q CB -0.525 28.220 28.738 0.012 0.000 0.907 52 Q HN 0.299 nan 8.270 nan 0.000 0.439 53 I N 0.429 121.039 120.570 0.066 0.000 2.127 53 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 53 I C 2.154 178.393 176.117 0.202 0.000 1.075 53 I CA 1.222 62.604 61.300 0.136 0.000 1.334 53 I CB -0.372 37.688 38.000 0.099 0.000 1.040 53 I HN 0.139 nan 8.210 nan 0.000 0.405 54 V N 0.651 120.633 119.914 0.113 0.000 2.407 54 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 54 V C 2.368 178.525 176.094 0.105 0.000 1.055 54 V CA 1.839 64.206 62.300 0.111 0.000 1.049 54 V CB -0.627 31.225 31.823 0.050 0.000 0.662 54 V HN 0.438 nan 8.190 nan 0.000 0.455 55 E N -0.155 120.080 120.200 0.058 0.000 2.077 55 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 55 E C 2.283 178.876 176.600 -0.012 0.000 0.989 55 E CA 1.495 57.905 56.400 0.017 0.000 0.800 55 E CB -0.155 29.543 29.700 -0.002 0.000 0.746 55 E HN 0.533 nan 8.360 nan 0.000 0.452 56 K N 0.270 120.661 120.400 -0.015 0.000 2.009 56 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 56 K C 2.003 178.454 176.600 -0.248 0.000 1.049 56 K CA 1.544 57.745 56.287 -0.143 0.000 0.929 56 K CB -0.173 32.219 32.500 -0.179 0.000 0.714 56 K HN 0.094 nan 8.250 nan 0.000 0.440 57 Y N 1.250 121.483 120.300 -0.111 0.000 2.224 57 Y HA -0.131 4.419 4.550 0.000 0.000 0.289 57 Y C 2.177 178.002 175.900 -0.125 0.000 1.146 57 Y CA 1.401 59.418 58.100 -0.138 0.000 1.182 57 Y CB -0.083 38.372 38.460 -0.009 0.000 0.983 57 Y HN 0.239 nan 8.280 nan 0.000 0.524 58 E N -0.094 120.141 120.200 0.059 0.000 2.106 58 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 58 E C 2.046 178.614 176.600 -0.054 0.000 0.984 58 E CA 1.102 57.515 56.400 0.022 0.000 0.806 58 E CB -0.060 29.656 29.700 0.026 0.000 0.750 58 E HN 0.157 nan 8.360 nan 0.000 0.458 59 K N 1.547 121.882 120.400 -0.108 0.000 2.057 59 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 59 K C 1.881 178.346 176.600 -0.226 0.000 1.049 59 K CA 1.314 57.510 56.287 -0.151 0.000 0.931 59 K CB -0.050 32.349 32.500 -0.168 0.000 0.714 59 K HN -0.044 nan 8.250 nan 0.000 0.440 60 R N -0.400 119.898 120.500 -0.337 0.000 2.120 60 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 60 R C 2.188 178.351 176.300 -0.227 0.000 1.123 60 R CA 1.273 57.090 56.100 -0.472 0.000 0.975 60 R CB -0.364 29.352 30.300 -0.974 0.000 0.866 60 R HN 0.021 nan 8.270 nan 0.000 0.446 61 V N 1.446 121.305 119.914 -0.091 0.000 2.307 61 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 61 V C 1.555 177.661 176.094 0.020 0.000 1.045 61 V CA 1.848 64.180 62.300 0.053 0.000 1.024 61 V CB -0.322 31.552 31.823 0.086 0.000 0.651 61 V HN 0.282 nan 8.190 nan 0.000 0.449 62 D N -0.116 120.266 120.400 -0.029 0.000 2.219 62 D HA 0.004 4.644 4.640 -0.000 0.000 0.205 62 D C 0.994 177.263 176.300 -0.051 0.000 0.970 62 D CA 0.582 54.565 54.000 -0.029 0.000 0.851 62 D CB -0.038 40.739 40.800 -0.038 0.000 0.943 62 D HN 0.348 nan 8.370 nan 0.000 0.488 63 I N 0.552 121.047 120.570 -0.125 0.000 2.892 63 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 63 I C 1.292 177.371 176.117 -0.063 0.000 1.205 63 I CA 0.640 61.830 61.300 -0.183 0.000 1.409 63 I CB 0.669 38.395 38.000 -0.456 0.000 1.367 63 I HN 0.064 nan 8.210 nan 0.000 0.597 64 G N 3.732 112.522 108.800 -0.017 0.000 2.369 64 G HA2 0.305 4.265 3.960 -0.000 0.000 0.293 64 G HA3 0.305 4.265 3.960 -0.000 0.000 0.293 64 G C -1.790 173.152 174.900 0.069 0.000 1.301 64 G CA -0.382 44.777 45.100 0.099 0.000 0.913 64 G HN 0.954 nan 8.290 nan 0.000 0.540 65 N N -2.335 116.418 118.700 0.088 0.000 3.411 65 N HA 0.244 4.984 4.740 -0.000 0.000 0.312 65 N C 0.052 175.603 175.510 0.068 0.000 1.454 65 N CA 0.083 53.171 53.050 0.062 0.000 0.863 65 N CB -0.103 38.416 38.487 0.052 0.000 1.747 65 N HN 0.309 nan 8.380 nan 0.000 0.474 66 D N -0.497 119.934 120.400 0.052 0.000 2.144 66 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 66 D C 1.010 177.342 176.300 0.053 0.000 0.984 66 D CA 1.049 55.078 54.000 0.047 0.000 0.834 66 D CB -0.223 40.598 40.800 0.035 0.000 0.955 66 D HN 0.557 nan 8.370 nan 0.000 0.465 67 N N 0.693 119.427 118.700 0.057 0.000 2.166 67 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 67 N C 0.718 176.273 175.510 0.076 0.000 1.019 67 N CA 1.468 54.553 53.050 0.058 0.000 0.856 67 N CB 0.488 39.011 38.487 0.059 0.000 0.993 67 N HN 0.199 nan 8.380 nan 0.000 0.426 68 G N -0.189 108.674 108.800 0.105 0.000 2.719 68 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.686 68 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.686 68 G C -1.384 173.632 174.900 0.193 0.000 1.201 68 G CA -0.190 44.995 45.100 0.142 0.000 0.768 68 G HN 0.417 nan 8.290 nan 0.000 0.629 69 Y N 1.998 122.366 120.300 0.113 0.000 2.544 69 Y HA 0.498 5.048 4.550 -0.000 0.000 0.347 69 Y C 0.257 176.255 175.900 0.163 0.000 1.089 69 Y CA -1.242 56.930 58.100 0.119 0.000 1.230 69 Y CB 0.384 38.884 38.460 0.066 0.000 1.101 69 Y HN 0.945 nan 8.280 nan 0.000 0.641 70 F N 5.563 125.527 119.950 0.024 0.000 2.490 70 F HA 0.221 4.748 4.527 -0.000 0.000 0.357 70 F C -1.390 174.461 175.800 0.085 0.000 1.166 70 F CA -0.061 57.975 58.000 0.060 0.000 1.116 70 F CB -0.166 38.832 39.000 -0.004 0.000 1.171 70 F HN 0.399 nan 8.300 nan 0.000 0.576 71 Y N 9.073 129.087 120.300 -0.476 0.000 2.331 71 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 71 Y C -2.159 173.364 175.900 -0.628 0.000 0.992 71 Y CA -3.021 54.812 58.100 -0.445 0.000 1.121 71 Y CB 0.887 39.332 38.460 -0.025 0.000 1.184 71 Y HN 0.500 nan 8.280 nan 0.000 0.469 72 P HA 0.126 nan 4.420 nan 0.000 0.271 72 P C -0.850 176.258 177.300 -0.320 0.000 1.218 72 P CA -0.014 62.674 63.100 -0.687 0.000 0.780 72 P CB 1.701 33.074 31.700 -0.545 0.000 0.901 73 K N 1.050 121.388 120.400 -0.104 0.000 2.350 73 K HA 0.128 4.448 4.320 -0.000 0.000 0.196 73 K C 0.986 177.608 176.600 0.036 0.000 1.084 73 K CA -0.045 56.260 56.287 0.029 0.000 0.967 73 K CB 0.235 32.779 32.500 0.074 0.000 0.950 73 K HN 0.370 nan 8.250 nan 0.000 0.512 74 R N 2.217 122.731 120.500 0.022 0.000 2.594 74 R HA 0.046 4.386 4.340 -0.000 0.000 0.272 74 R C -1.885 174.357 176.300 -0.097 0.000 1.074 74 R CA -1.172 54.935 56.100 0.012 0.000 1.105 74 R CB -0.064 30.260 30.300 0.041 0.000 1.008 74 R HN 0.012 nan 8.270 nan 0.000 0.472 75 P HA -0.176 nan 4.420 nan 0.000 0.225 75 P C 0.549 177.777 177.300 -0.121 0.000 1.148 75 P CA 0.980 63.947 63.100 -0.222 0.000 0.779 75 P CB 0.301 31.747 31.700 -0.423 0.000 0.780 76 D N 0.780 121.093 120.400 -0.144 0.000 2.137 76 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 76 D C 2.386 178.651 176.300 -0.057 0.000 0.993 76 D CA 2.044 55.981 54.000 -0.104 0.000 0.846 76 D CB -1.052 39.697 40.800 -0.086 0.000 0.990 76 D HN 0.099 nan 8.370 nan 0.000 0.448 77 G N 0.863 109.630 108.800 -0.054 0.000 2.408 77 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 77 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 77 G C 1.776 176.635 174.900 -0.067 0.000 1.150 77 G CA 0.456 45.526 45.100 -0.049 0.000 0.776 77 G HN 0.247 nan 8.290 nan 0.000 0.542 78 I N 0.313 120.829 120.570 -0.092 0.000 2.113 78 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 78 I C 2.454 178.607 176.117 0.060 0.000 1.064 78 I CA 1.331 62.596 61.300 -0.058 0.000 1.320 78 I CB -1.205 36.782 38.000 -0.022 0.000 1.028 78 I HN 0.224 nan 8.210 nan 0.000 0.406 79 F N 1.260 121.177 119.950 -0.055 0.000 2.134 79 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 79 F C 2.753 178.551 175.800 -0.003 0.000 1.097 79 F CA 1.629 59.612 58.000 -0.028 0.000 1.264 79 F CB 0.016 38.978 39.000 -0.063 0.000 1.001 79 F HN -0.027 nan 8.300 nan 0.000 0.479 80 K N 0.159 120.706 120.400 0.245 0.000 2.097 80 K HA -0.237 4.083 4.320 -0.000 0.000 0.205 80 K C 2.198 178.954 176.600 0.260 0.000 1.050 80 K CA 1.198 57.601 56.287 0.193 0.000 0.938 80 K CB -0.116 32.419 32.500 0.059 0.000 0.718 80 K HN -0.016 nan 8.250 nan 0.000 0.442 81 R N 0.435 121.013 120.500 0.131 0.000 2.092 81 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 81 R C 1.721 178.061 176.300 0.066 0.000 1.119 81 R CA 2.142 58.267 56.100 0.041 0.000 0.970 81 R CB -0.885 29.363 30.300 -0.087 0.000 0.864 81 R HN 0.170 nan 8.270 nan 0.000 0.440 82 T N 0.751 115.379 114.554 0.123 0.000 2.746 82 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 82 T C 1.771 176.549 174.700 0.130 0.000 1.039 82 T CA 1.681 63.848 62.100 0.111 0.000 1.142 82 T CB -0.162 68.741 68.868 0.059 0.000 0.866 82 T HN 0.184 nan 8.240 nan 0.000 0.444 83 I N 0.445 121.146 120.570 0.218 0.000 2.252 83 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 83 I C 2.812 179.015 176.117 0.144 0.000 1.102 83 I CA 1.007 62.442 61.300 0.225 0.000 1.385 83 I CB -0.368 37.808 38.000 0.293 0.000 1.064 83 I HN 0.094 nan 8.210 nan 0.000 0.414 84 R N 1.195 121.730 120.500 0.058 0.000 2.139 84 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 84 R C 2.165 178.322 176.300 -0.239 0.000 1.145 84 R CA 1.577 57.448 56.100 -0.381 0.000 0.976 84 R CB -0.432 29.365 30.300 -0.837 0.000 0.866 84 R HN 0.446 nan 8.270 nan 0.000 0.449 85 G N -0.355 108.386 108.800 -0.097 0.000 2.598 85 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 85 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 85 G C 1.083 175.998 174.900 0.025 0.000 1.131 85 G CA 0.150 45.234 45.100 -0.026 0.000 0.785 85 G HN 0.272 nan 8.290 nan 0.000 0.539 86 M N 0.151 119.775 119.600 0.040 0.000 2.404 86 M HA 0.430 4.910 4.480 -0.000 0.000 0.271 86 M C -0.501 175.839 176.300 0.067 0.000 1.128 86 M CA 0.245 55.580 55.300 0.058 0.000 0.982 86 M CB 0.616 33.259 32.600 0.071 0.000 1.445 86 M HN -0.062 nan 8.290 nan 0.000 0.495 87 L N 0.930 122.195 121.223 0.069 0.000 2.388 87 L HA 0.491 4.831 4.340 -0.000 0.000 0.264 87 L C -2.181 174.750 176.870 0.101 0.000 0.998 87 L CA -1.784 53.107 54.840 0.085 0.000 0.817 87 L CB 2.468 44.591 42.059 0.106 0.000 1.338 87 L HN -0.155 nan 8.230 nan 0.000 0.414 88 P HA 0.057 nan 4.420 nan 0.000 0.225 88 P C 0.438 177.707 177.300 -0.052 0.000 1.813 88 P CA -0.169 62.923 63.100 -0.013 0.000 1.013 88 P CB -0.350 31.341 31.700 -0.015 0.000 1.961 89 H N 0.979 119.998 119.070 -0.085 0.000 2.541 89 H HA -0.041 4.515 4.556 0.000 0.000 0.289 89 H C 0.584 175.874 175.328 -0.062 0.000 1.054 89 H CA 0.893 56.872 56.048 -0.114 0.000 1.250 89 H CB -0.246 29.325 29.762 -0.319 0.000 1.369 89 H HN 0.266 nan 8.280 nan 0.000 0.578 90 K N 0.494 120.618 120.400 -0.461 0.000 2.379 90 K HA 0.127 4.447 4.320 -0.000 0.000 0.194 90 K C 0.495 177.020 176.600 -0.125 0.000 1.031 90 K CA -0.063 56.056 56.287 -0.280 0.000 1.037 90 K CB 0.665 32.961 32.500 -0.341 0.000 0.824 90 K HN 0.197 nan 8.250 nan 0.000 0.516 91 K N 0.928 121.271 120.400 -0.096 0.000 2.098 91 K HA 0.059 4.379 4.320 -0.000 0.000 0.257 91 K C 0.922 177.517 176.600 -0.008 0.000 0.999 91 K CA -0.218 56.043 56.287 -0.043 0.000 0.924 91 K CB 1.162 33.642 32.500 -0.032 0.000 1.028 91 K HN -0.040 nan 8.250 nan 0.000 0.466 92 Q N 2.255 122.057 119.800 0.003 0.000 2.014 92 Q HA -0.268 4.072 4.340 -0.000 0.000 0.207 92 Q C 2.060 178.080 176.000 0.034 0.000 0.993 92 Q CA 1.828 57.642 55.803 0.019 0.000 0.850 92 Q CB 0.036 28.783 28.738 0.014 0.000 0.916 92 Q HN 0.522 nan 8.270 nan 0.000 0.417 93 R N -0.618 119.899 120.500 0.028 0.000 2.083 93 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 93 R C 2.277 178.612 176.300 0.058 0.000 1.137 93 R CA 1.691 57.814 56.100 0.038 0.000 0.951 93 R CB -0.673 29.643 30.300 0.028 0.000 0.851 93 R HN 0.442 nan 8.270 nan 0.000 0.434 94 G N 0.372 109.203 108.800 0.053 0.000 2.421 94 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.216 94 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.216 94 G C 1.513 176.496 174.900 0.138 0.000 1.171 94 G CA 0.747 45.895 45.100 0.080 0.000 0.775 94 G HN 0.337 nan 8.290 nan 0.000 0.543 95 R N 0.406 120.979 120.500 0.122 0.000 2.115 95 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 95 R C 2.388 178.800 176.300 0.186 0.000 1.111 95 R CA 1.466 57.676 56.100 0.183 0.000 0.976 95 R CB -0.230 30.147 30.300 0.128 0.000 0.870 95 R HN 0.468 nan 8.270 nan 0.000 0.445 96 E N -0.144 120.130 120.200 0.123 0.000 2.051 96 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 96 E C 1.919 178.587 176.600 0.113 0.000 0.991 96 E CA 1.340 57.799 56.400 0.099 0.000 0.799 96 E CB -0.093 29.647 29.700 0.066 0.000 0.748 96 E HN 0.461 nan 8.360 nan 0.000 0.449 97 A N 0.865 123.761 122.820 0.126 0.000 1.858 97 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 97 A C 2.020 179.710 177.584 0.176 0.000 1.190 97 A CA 1.374 53.489 52.037 0.130 0.000 0.617 97 A CB -0.917 18.158 19.000 0.126 0.000 0.827 97 A HN 0.390 nan 8.150 nan 0.000 0.443 98 F N 0.904 120.892 119.950 0.063 0.000 2.154 98 F HA -0.174 4.353 4.527 0.000 0.000 0.301 98 F C 2.029 177.862 175.800 0.054 0.000 1.087 98 F CA 2.189 60.222 58.000 0.056 0.000 1.274 98 F CB -0.307 38.731 39.000 0.063 0.000 1.009 98 F HN 0.379 nan 8.300 nan 0.000 0.485 99 E N -0.747 119.474 120.200 0.036 0.000 2.427 99 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 99 E C 1.486 178.099 176.600 0.022 0.000 1.028 99 E CA 0.776 57.141 56.400 -0.059 0.000 0.864 99 E CB -0.099 29.632 29.700 0.051 0.000 0.813 99 E HN 0.404 nan 8.360 nan 0.000 0.514 100 S N -0.578 115.165 115.700 0.072 0.000 2.583 100 S HA 0.231 4.701 4.470 -0.000 0.000 0.239 100 S C 0.079 174.823 174.600 0.239 0.000 0.966 100 S CA -0.602 57.701 58.200 0.172 0.000 0.973 100 S CB 0.560 63.803 63.200 0.073 0.000 0.794 100 S HN -0.123 nan 8.310 nan 0.000 0.463 101 V N 1.629 121.593 119.914 0.084 0.000 2.638 101 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 101 V C -0.405 175.543 176.094 -0.244 0.000 1.052 101 V CA -0.709 61.591 62.300 0.001 0.000 0.885 101 V CB 1.948 33.730 31.823 -0.069 0.000 0.999 101 V HN 0.389 nan 8.190 nan 0.000 0.424 102 R N 2.673 122.997 120.500 -0.294 0.000 2.621 102 R HA 0.760 5.100 4.340 -0.000 0.000 0.284 102 R C -1.627 174.315 176.300 -0.597 0.000 0.998 102 R CA -0.693 55.039 56.100 -0.613 0.000 0.895 102 R CB 2.687 32.369 30.300 -1.030 0.000 1.195 102 R HN 0.502 nan 8.270 nan 0.000 0.450 103 V N 2.943 122.456 119.914 -0.668 0.000 2.532 103 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 103 V C -0.905 174.760 176.094 -0.716 0.000 1.041 103 V CA -0.681 61.284 62.300 -0.559 0.000 0.926 103 V CB 1.254 32.828 31.823 -0.415 0.000 0.992 103 V HN 0.595 nan 8.190 nan 0.000 0.457 104 Y N 2.583 122.793 120.300 -0.150 0.000 2.499 104 Y HA 0.593 5.143 4.550 -0.000 0.000 0.347 104 Y C -0.081 175.769 175.900 -0.084 0.000 0.987 104 Y CA -0.884 57.164 58.100 -0.088 0.000 1.044 104 Y CB 1.848 40.297 38.460 -0.018 0.000 1.245 104 Y HN 0.403 nan 8.280 nan 0.000 0.461 105 L N 3.210 124.490 121.223 0.094 0.000 2.313 105 L HA 0.517 4.857 4.340 -0.000 0.000 0.282 105 L C 0.871 177.791 176.870 0.084 0.000 1.092 105 L CA 0.208 55.057 54.840 0.015 0.000 0.831 105 L CB 0.183 42.258 42.059 0.027 0.000 1.159 105 L HN 1.013 nan 8.230 nan 0.000 0.442 106 G N 3.865 112.699 108.800 0.055 0.000 2.598 106 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.244 106 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.244 106 G C -0.410 174.540 174.900 0.083 0.000 1.302 106 G CA -0.053 45.092 45.100 0.075 0.000 0.903 106 G HN 0.806 nan 8.290 nan 0.000 0.575 107 N N 1.004 119.745 118.700 0.067 0.000 2.576 107 N HA 0.540 5.280 4.740 -0.000 0.000 0.269 107 N C -1.278 174.247 175.510 0.025 0.000 1.058 107 N CA -1.280 51.814 53.050 0.074 0.000 0.860 107 N CB 1.688 40.219 38.487 0.074 0.000 1.249 107 N HN 0.411 nan 8.380 nan 0.000 0.525 108 P HA 0.010 nan 4.420 nan 0.000 0.245 108 P C -0.637 176.477 177.300 -0.310 0.000 1.212 108 P CA 0.415 63.373 63.100 -0.236 0.000 0.774 108 P CB 0.083 31.517 31.700 -0.443 0.000 0.999 109 Y N 0.173 120.383 120.300 -0.150 0.000 2.458 109 Y HA 0.173 4.723 4.550 0.000 0.000 0.322 109 Y C 1.864 177.726 175.900 -0.062 0.000 1.259 109 Y CA -0.414 57.624 58.100 -0.104 0.000 1.302 109 Y CB 0.579 38.983 38.460 -0.093 0.000 1.314 109 Y HN -0.270 nan 8.280 nan 0.000 0.509 110 D N -0.125 120.351 120.400 0.125 0.000 2.202 110 D HA -0.038 4.602 4.640 -0.000 0.000 0.214 110 D C -0.118 176.221 176.300 0.065 0.000 0.967 110 D CA 0.807 54.844 54.000 0.062 0.000 0.871 110 D CB 0.049 40.872 40.800 0.039 0.000 1.020 110 D HN 0.632 nan 8.370 nan 0.000 0.474 111 E N 1.303 121.550 120.200 0.078 0.000 2.422 111 E HA 0.065 4.415 4.350 -0.000 0.000 0.260 111 E C -0.733 175.879 176.600 0.020 0.000 1.108 111 E CA 0.221 56.641 56.400 0.032 0.000 0.943 111 E CB 0.498 30.202 29.700 0.006 0.000 0.961 111 E HN 0.027 nan 8.360 nan 0.000 0.443 112 D N 0.631 121.030 120.400 -0.001 0.000 2.232 112 D HA 0.259 4.899 4.640 -0.000 0.000 0.242 112 D C 0.145 176.425 176.300 -0.034 0.000 1.093 112 D CA -0.130 53.866 54.000 -0.007 0.000 0.845 112 D CB 1.368 42.167 40.800 -0.001 0.000 1.124 112 D HN 0.446 nan 8.370 nan 0.000 0.467 113 G N 1.553 110.323 108.800 -0.051 0.000 2.732 113 G HA2 0.242 4.202 3.960 -0.000 0.000 0.244 113 G HA3 0.242 4.202 3.960 -0.000 0.000 0.244 113 G C 0.032 174.904 174.900 -0.047 0.000 1.226 113 G CA -0.473 44.582 45.100 -0.075 0.000 0.860 113 G HN 0.591 nan 8.290 nan 0.000 0.583 114 E N -1.637 118.534 120.200 -0.049 0.000 2.250 114 E HA 0.518 4.868 4.350 -0.000 0.000 0.265 114 E C -1.013 175.573 176.600 -0.023 0.000 1.033 114 E CA -0.991 55.390 56.400 -0.032 0.000 0.888 114 E CB 1.761 31.442 29.700 -0.032 0.000 1.151 114 E HN 0.139 nan 8.360 nan 0.000 0.412 115 V N 2.804 122.709 119.914 -0.015 0.000 2.370 115 V HA 0.194 4.314 4.120 -0.000 0.000 0.279 115 V C 0.106 176.197 176.094 -0.005 0.000 1.029 115 V CA -0.683 61.612 62.300 -0.008 0.000 0.870 115 V CB 0.754 32.573 31.823 -0.007 0.000 0.984 115 V HN 0.558 nan 8.190 nan 0.000 0.451 116 L N 3.815 125.038 121.223 0.001 0.000 2.439 116 L HA 0.318 4.658 4.340 -0.000 0.000 0.269 116 L C 0.459 177.331 176.870 0.004 0.000 1.179 116 L CA -0.411 54.431 54.840 0.005 0.000 0.828 116 L CB 0.301 42.369 42.059 0.015 0.000 1.106 116 L HN 0.538 nan 8.230 nan 0.000 0.467 117 D N 1.951 122.353 120.400 0.003 0.000 2.424 117 D HA 0.137 4.777 4.640 -0.000 0.000 0.244 117 D C 1.042 177.344 176.300 0.003 0.000 1.134 117 D CA 1.108 55.109 54.000 0.002 0.000 0.881 117 D CB 1.252 42.053 40.800 0.001 0.000 1.191 117 D HN 0.837 nan 8.370 nan 0.000 0.445 118 G N 2.167 110.967 108.800 -0.001 0.000 2.179 118 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 118 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 118 G C 0.862 175.761 174.900 -0.002 0.000 1.010 118 G CA 0.995 46.094 45.100 -0.002 0.000 0.736 118 G HN 0.635 nan 8.290 nan 0.000 0.513 119 T N -4.060 110.493 114.554 -0.002 0.000 2.975 119 T HA 0.562 4.912 4.350 -0.000 0.000 0.257 119 T C 1.002 175.691 174.700 -0.018 0.000 1.003 119 T CA 0.982 63.081 62.100 -0.001 0.000 0.932 119 T CB 0.737 69.617 68.868 0.019 0.000 1.087 119 T HN 0.542 nan 8.240 nan 0.000 0.512 120 S N 1.435 117.120 115.700 -0.025 0.000 2.548 120 S HA 0.612 5.082 4.470 -0.000 0.000 0.277 120 S C -0.640 173.920 174.600 -0.067 0.000 1.315 120 S CA -0.716 57.458 58.200 -0.043 0.000 1.050 120 S CB 0.486 63.666 63.200 -0.033 0.000 0.918 120 S HN 0.473 nan 8.310 nan 0.000 0.497 121 L N 4.544 125.701 121.223 -0.110 0.000 2.313 121 L HA 0.484 4.824 4.340 -0.000 0.000 0.283 121 L C -0.510 176.266 176.870 -0.156 0.000 1.013 121 L CA -0.335 54.410 54.840 -0.159 0.000 0.816 121 L CB 1.576 43.466 42.059 -0.281 0.000 1.236 121 L HN 0.502 nan 8.230 nan 0.000 0.419 122 D N 4.153 124.488 120.400 -0.108 0.000 2.352 122 D HA 0.120 4.760 4.640 -0.000 0.000 0.245 122 D C 1.038 177.296 176.300 -0.070 0.000 1.224 122 D CA 0.033 53.991 54.000 -0.071 0.000 0.879 122 D CB 0.866 41.646 40.800 -0.033 0.000 1.057 122 D HN 0.588 nan 8.370 nan 0.000 0.491 123 R N 2.618 123.077 120.500 -0.068 0.000 2.159 123 R HA -0.074 4.266 4.340 -0.000 0.000 0.237 123 R C 1.818 178.169 176.300 0.084 0.000 1.131 123 R CA 0.847 56.956 56.100 0.015 0.000 0.982 123 R CB 0.160 30.493 30.300 0.055 0.000 0.868 123 R HN 0.521 nan 8.270 nan 0.000 0.453 124 L N -0.107 121.143 121.223 0.044 0.000 2.395 124 L HA -0.033 4.307 4.340 -0.000 0.000 0.218 124 L C 1.075 177.974 176.870 0.048 0.000 1.130 124 L CA 0.823 55.691 54.840 0.047 0.000 0.826 124 L CB 0.086 42.162 42.059 0.028 0.000 0.941 124 L HN 0.138 nan 8.230 nan 0.000 0.451 125 S N -1.987 113.739 115.700 0.044 0.000 2.749 125 S HA 0.284 4.754 4.470 -0.000 0.000 0.246 125 S C 0.163 174.802 174.600 0.065 0.000 1.023 125 S CA -0.601 57.625 58.200 0.043 0.000 1.012 125 S CB 0.140 63.354 63.200 0.023 0.000 0.942 125 S HN 0.222 nan 8.310 nan 0.000 0.531 126 N N 0.694 119.463 118.700 0.114 0.000 2.425 126 N HA 0.476 5.216 4.740 -0.000 0.000 0.289 126 N C -0.525 175.201 175.510 0.360 0.000 1.074 126 N CA -0.327 52.842 53.050 0.199 0.000 0.905 126 N CB 2.114 40.691 38.487 0.151 0.000 1.586 126 N HN 0.081 nan 8.380 nan 0.000 0.490 127 I N 0.540 121.247 120.570 0.228 0.000 4.471 127 I HA 0.118 4.288 4.170 -0.000 0.000 0.326 127 I C 0.022 176.073 176.117 -0.110 0.000 1.300 127 I CA 0.346 61.679 61.300 0.055 0.000 1.237 127 I CB 0.672 38.678 38.000 0.010 0.000 1.195 127 I HN 0.087 nan 8.210 nan 0.000 0.427 128 K N 2.842 123.272 120.400 0.051 0.000 2.244 128 K HA 0.380 4.700 4.320 -0.000 0.000 0.263 128 K C -1.204 175.479 176.600 0.138 0.000 1.103 128 K CA -0.131 56.160 56.287 0.006 0.000 0.966 128 K CB 0.299 32.820 32.500 0.035 0.000 1.429 128 K HN 0.069 nan 8.250 nan 0.000 0.434 129 F N -1.617 118.331 119.950 -0.003 0.000 2.807 129 F HA 0.597 5.124 4.527 -0.000 0.000 0.316 129 F C -1.632 174.161 175.800 -0.012 0.000 1.162 129 F CA -1.296 56.699 58.000 -0.008 0.000 0.910 129 F CB 0.782 39.777 39.000 -0.009 0.000 1.314 129 F HN -0.100 nan 8.300 nan 0.000 0.454 130 V N 0.212 120.279 119.914 0.255 0.000 3.114 130 V HA 0.642 4.762 4.120 -0.000 0.000 0.308 130 V C -0.604 175.595 176.094 0.175 0.000 1.168 130 V CA -0.819 61.548 62.300 0.113 0.000 1.015 130 V CB 2.158 33.986 31.823 0.008 0.000 1.050 130 V HN 0.995 nan 8.190 nan 0.000 0.433 131 T N 2.442 117.063 114.554 0.112 0.000 2.882 131 T HA 0.420 4.770 4.350 -0.000 0.000 0.287 131 T C 1.292 175.988 174.700 -0.006 0.000 0.992 131 T CA -0.293 61.855 62.100 0.080 0.000 1.076 131 T CB 0.979 69.909 68.868 0.103 0.000 0.961 131 T HN 0.499 nan 8.240 nan 0.000 0.490 132 L N 2.563 123.751 121.223 -0.059 0.000 2.079 132 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 132 L C 2.820 179.629 176.870 -0.102 0.000 1.081 132 L CA 1.589 56.351 54.840 -0.130 0.000 0.752 132 L CB -0.854 41.115 42.059 -0.149 0.000 0.896 132 L HN 0.865 nan 8.230 nan 0.000 0.433 133 G N -0.242 108.511 108.800 -0.078 0.000 2.440 133 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 133 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 133 G C 1.413 176.451 174.900 0.230 0.000 1.154 133 G CA 0.685 45.815 45.100 0.049 0.000 0.767 133 G HN 0.440 nan 8.290 nan 0.000 0.552 134 E N -0.002 120.275 120.200 0.129 0.000 2.072 134 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 134 E C 2.522 179.161 176.600 0.065 0.000 0.985 134 E CA 0.547 57.009 56.400 0.103 0.000 0.801 134 E CB -0.146 29.586 29.700 0.055 0.000 0.750 134 E HN 0.494 nan 8.360 nan 0.000 0.452 135 I N 1.079 121.651 120.570 0.003 0.000 2.163 135 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 135 I C 2.367 178.498 176.117 0.022 0.000 1.085 135 I CA 0.994 62.267 61.300 -0.044 0.000 1.347 135 I CB -0.227 37.652 38.000 -0.201 0.000 1.044 135 I HN 0.004 nan 8.210 nan 0.000 0.408 136 S N 0.205 115.943 115.700 0.062 0.000 2.382 136 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 136 S C 1.815 176.532 174.600 0.194 0.000 1.027 136 S CA 1.234 59.521 58.200 0.145 0.000 0.991 136 S CB -0.317 63.006 63.200 0.206 0.000 0.823 136 S HN 0.484 nan 8.310 nan 0.000 0.469 137 E N 0.710 121.034 120.200 0.206 0.000 2.072 137 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 137 E C 2.078 178.725 176.600 0.080 0.000 0.985 137 E CA 1.404 57.884 56.400 0.134 0.000 0.801 137 E CB -0.332 29.434 29.700 0.111 0.000 0.750 137 E HN 0.408 nan 8.360 nan 0.000 0.452 138 T N 1.785 116.382 114.554 0.071 0.000 2.777 138 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 138 T C 1.908 176.643 174.700 0.058 0.000 1.040 138 T CA 0.727 62.857 62.100 0.050 0.000 1.141 138 T CB -0.125 68.766 68.868 0.039 0.000 0.868 138 T HN 0.097 nan 8.240 nan 0.000 0.444 139 L N 0.257 121.526 121.223 0.076 0.000 2.362 139 L HA 0.107 4.447 4.340 -0.000 0.000 0.219 139 L C 2.103 179.019 176.870 0.078 0.000 1.134 139 L CA 0.895 55.786 54.840 0.085 0.000 0.807 139 L CB -0.528 41.598 42.059 0.111 0.000 0.927 139 L HN 0.564 nan 8.230 nan 0.000 0.447 140 G N -0.950 107.895 108.800 0.075 0.000 2.184 140 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.206 140 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.206 140 G C 0.431 175.374 174.900 0.072 0.000 0.995 140 G CA -0.159 44.978 45.100 0.061 0.000 0.651 140 G HN 0.484 nan 8.290 nan 0.000 0.511 141 A N -0.007 122.879 122.820 0.109 0.000 2.492 141 A HA 0.452 4.772 4.320 -0.000 0.000 0.236 141 A C 0.675 178.310 177.584 0.085 0.000 1.078 141 A CA 0.658 52.781 52.037 0.144 0.000 0.773 141 A CB 0.174 19.332 19.000 0.263 0.000 1.023 141 A HN 0.580 nan 8.150 nan 0.000 0.504 142 N N 0.735 119.479 118.700 0.074 0.000 2.437 142 N HA 0.056 4.796 4.740 -0.000 0.000 0.243 142 N C -0.414 174.987 175.510 -0.182 0.000 1.041 142 N CA -0.158 52.873 53.050 -0.031 0.000 0.940 142 N CB 0.587 39.077 38.487 0.005 0.000 1.133 142 N HN 0.604 nan 8.380 nan 0.000 0.506 143 K N 3.020 123.141 120.400 -0.466 0.000 2.046 143 K HA -0.056 4.264 4.320 -0.000 0.000 0.248 143 K C 0.634 176.765 176.600 -0.783 0.000 1.123 143 K CA 0.318 55.892 56.287 -1.189 0.000 1.145 143 K CB -0.159 31.748 32.500 -0.988 0.000 1.028 143 K HN 0.363 nan 8.250 nan 0.000 0.354 144 T N 4.471 118.774 114.554 -0.419 0.000 3.278 144 T HA 0.155 4.505 4.350 -0.000 0.000 0.251 144 T C -0.780 174.010 174.700 0.149 0.000 1.039 144 T CA -0.520 61.565 62.100 -0.025 0.000 0.935 144 T CB -0.110 68.846 68.868 0.147 0.000 1.034 144 T HN 0.625 nan 8.240 nan 0.000 0.575 145 W N 0.000 121.313 121.300 0.021 0.000 2.388 145 W HA 0.000 4.660 4.660 0.000 0.000 0.303 145 W CA 0.000 57.360 57.345 0.024 0.000 1.226 145 W CB 0.000 29.479 29.460 0.031 0.000 1.126 145 W HN 0.000 nan 8.180 nan 0.000 0.535