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 2hhb_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.136 176.094 0.070 0.000 1.182 1 V CA 0.000 62.308 62.300 0.013 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 H N 0.893 119.935 119.070 -0.046 0.000 2.808 2 H HA 0.685 5.244 4.556 0.005 0.000 0.268 2 H C -2.117 173.183 175.328 -0.046 0.000 1.306 2 H CA -0.309 55.714 56.048 -0.042 0.000 1.565 2 H CB 0.928 30.671 29.762 -0.032 0.000 1.632 2 H HN 0.560 nan 8.280 nan 0.000 0.525 3 L N 3.715 124.627 121.223 -0.519 0.000 2.334 3 L HA 0.280 4.624 4.340 0.006 0.000 0.276 3 L C 1.038 177.600 176.870 -0.514 0.000 1.014 3 L CA -0.870 53.677 54.840 -0.487 0.000 0.815 3 L CB 2.050 43.949 42.059 -0.266 0.000 1.268 3 L HN 0.604 nan 8.230 nan 0.000 0.428 4 T N -1.116 113.186 114.554 -0.419 0.000 2.856 4 T HA 0.152 4.506 4.350 0.006 0.000 0.306 4 T C -1.800 172.806 174.700 -0.157 0.000 1.062 4 T CA -1.299 60.661 62.100 -0.234 0.000 1.083 4 T CB 0.748 69.533 68.868 -0.139 0.000 0.984 4 T HN 0.401 nan 8.240 nan 0.000 0.542 5 P HA -0.097 nan 4.420 nan 0.000 0.220 5 P C 1.413 178.668 177.300 -0.075 0.000 1.148 5 P CA 0.954 64.005 63.100 -0.082 0.000 0.803 5 P CB 0.051 31.718 31.700 -0.055 0.000 0.782 6 E N 0.738 120.896 120.200 -0.070 0.000 2.107 6 E HA -0.158 4.196 4.350 0.006 0.000 0.191 6 E C 1.781 178.338 176.600 -0.071 0.000 0.982 6 E CA 1.045 57.410 56.400 -0.058 0.000 0.809 6 E CB -0.899 28.773 29.700 -0.045 0.000 0.756 6 E HN 0.387 nan 8.360 nan 0.000 0.459 7 E N 1.227 121.368 120.200 -0.098 0.000 2.046 7 E HA -0.112 4.241 4.350 0.006 0.000 0.190 7 E C 2.153 178.673 176.600 -0.134 0.000 0.982 7 E CA 0.872 57.202 56.400 -0.116 0.000 0.800 7 E CB -0.047 29.567 29.700 -0.143 0.000 0.756 7 E HN 0.168 nan 8.360 nan 0.000 0.449 8 K N 1.043 121.359 120.400 -0.140 0.000 2.032 8 K HA -0.175 4.149 4.320 0.006 0.000 0.209 8 K C 2.361 178.897 176.600 -0.106 0.000 1.048 8 K CA 1.774 57.975 56.287 -0.142 0.000 0.927 8 K CB -0.138 32.284 32.500 -0.130 0.000 0.712 8 K HN 0.088 nan 8.250 nan 0.000 0.441 9 S N 0.051 115.705 115.700 -0.076 0.000 2.402 9 S HA -0.064 4.410 4.470 0.006 0.000 0.229 9 S C 2.135 176.718 174.600 -0.028 0.000 1.021 9 S CA 0.905 59.077 58.200 -0.046 0.000 0.974 9 S CB -0.189 62.989 63.200 -0.036 0.000 0.800 9 S HN 0.403 nan 8.310 nan 0.000 0.484 10 A N 1.295 124.094 122.820 -0.036 0.000 1.930 10 A HA 0.123 4.447 4.320 0.006 0.000 0.217 10 A C 2.400 180.009 177.584 0.041 0.000 1.175 10 A CA 1.477 53.513 52.037 -0.002 0.000 0.627 10 A CB -1.043 17.948 19.000 -0.015 0.000 0.815 10 A HN 0.458 nan 8.150 nan 0.000 0.443 11 V N -0.561 119.317 119.914 -0.061 0.000 2.295 11 V HA -0.217 3.906 4.120 0.006 0.000 0.246 11 V C 2.769 178.910 176.094 0.078 0.000 1.049 11 V CA 2.514 64.722 62.300 -0.154 0.000 1.024 11 V CB -1.083 30.468 31.823 -0.453 0.000 0.648 11 V HN 0.588 nan 8.190 nan 0.000 0.447 12 T N 0.112 114.677 114.554 0.018 0.000 2.708 12 T HA -0.169 4.185 4.350 0.006 0.000 0.266 12 T C 2.032 176.814 174.700 0.137 0.000 1.037 12 T CA 1.704 63.848 62.100 0.073 0.000 1.146 12 T CB -0.411 68.457 68.868 -0.001 0.000 0.865 12 T HN 0.569 nan 8.240 nan 0.000 0.435 13 A N 1.215 124.088 122.820 0.088 0.000 1.865 13 A HA -0.047 4.277 4.320 0.006 0.000 0.217 13 A C 2.215 179.842 177.584 0.072 0.000 1.191 13 A CA 1.351 53.428 52.037 0.067 0.000 0.623 13 A CB -0.912 18.108 19.000 0.032 0.000 0.826 13 A HN 0.393 nan 8.150 nan 0.000 0.444 14 L N -1.227 120.048 121.223 0.087 0.000 2.083 14 L HA -0.103 4.241 4.340 0.006 0.000 0.209 14 L C 2.184 179.098 176.870 0.073 0.000 1.083 14 L CA 1.513 56.322 54.840 -0.052 0.000 0.752 14 L CB -0.772 41.303 42.059 0.025 0.000 0.899 14 L HN 0.712 nan 8.230 nan 0.000 0.433 15 W N 0.018 121.380 121.300 0.104 0.000 2.465 15 W HA -0.078 4.585 4.660 0.006 0.000 0.268 15 W C 1.795 178.381 176.519 0.112 0.000 1.242 15 W CA 0.961 58.401 57.345 0.158 0.000 1.248 15 W CB -0.162 29.419 29.460 0.202 0.000 1.118 15 W HN 0.365 nan 8.180 nan 0.000 0.587 16 G N 0.659 109.566 108.800 0.177 0.000 2.509 16 G HA2 -0.244 3.719 3.960 0.006 0.000 0.218 16 G HA3 -0.244 3.719 3.960 0.006 0.000 0.218 16 G C 1.407 176.320 174.900 0.022 0.000 1.124 16 G CA 0.440 45.591 45.100 0.085 0.000 0.776 16 G HN 0.249 nan 8.290 nan 0.000 0.547 17 K N -0.193 120.222 120.400 0.025 0.000 2.374 17 K HA 0.238 4.562 4.320 0.006 0.000 0.196 17 K C -0.076 176.584 176.600 0.101 0.000 1.023 17 K CA -0.253 56.090 56.287 0.093 0.000 1.103 17 K CB 1.197 33.816 32.500 0.198 0.000 0.848 17 K HN 0.102 nan 8.250 nan 0.000 0.528 18 V N 2.817 122.662 119.914 -0.115 0.000 2.498 18 V HA 0.045 4.169 4.120 0.006 0.000 0.279 18 V C 0.047 175.963 176.094 -0.297 0.000 1.048 18 V CA -0.878 61.241 62.300 -0.302 0.000 0.967 18 V CB 1.092 32.370 31.823 -0.908 0.000 0.988 18 V HN 0.236 nan 8.190 nan 0.000 0.473 19 N N 4.768 123.343 118.700 -0.209 0.000 2.415 19 N HA 0.106 4.850 4.740 0.006 0.000 0.246 19 N C 0.763 176.162 175.510 -0.184 0.000 1.078 19 N CA 0.038 52.998 53.050 -0.150 0.000 0.942 19 N CB 1.621 40.059 38.487 -0.083 0.000 1.140 19 N HN 0.382 nan 8.380 nan 0.000 0.501 20 V N 3.155 122.974 119.914 -0.159 0.000 2.407 20 V HA -0.200 3.924 4.120 0.006 0.000 0.248 20 V C 1.473 177.537 176.094 -0.050 0.000 1.055 20 V CA 1.565 63.804 62.300 -0.103 0.000 1.049 20 V CB -0.330 31.512 31.823 0.031 0.000 0.662 20 V HN 0.567 nan 8.190 nan 0.000 0.455 21 D N -0.347 120.030 120.400 -0.037 0.000 2.117 21 D HA -0.165 4.479 4.640 0.006 0.000 0.198 21 D C 2.222 178.497 176.300 -0.041 0.000 0.982 21 D CA 1.539 55.525 54.000 -0.024 0.000 0.828 21 D CB -0.107 40.684 40.800 -0.015 0.000 0.967 21 D HN 0.644 nan 8.370 nan 0.000 0.464 22 E N 0.458 120.624 120.200 -0.056 0.000 2.046 22 E HA -0.112 4.242 4.350 0.006 0.000 0.190 22 E C 2.007 178.559 176.600 -0.081 0.000 0.982 22 E CA 0.709 57.081 56.400 -0.046 0.000 0.800 22 E CB 0.108 29.795 29.700 -0.022 0.000 0.756 22 E HN -0.018 nan 8.360 nan 0.000 0.449 23 V N 1.143 120.954 119.914 -0.170 0.000 2.407 23 V HA -0.188 3.936 4.120 0.006 0.000 0.248 23 V C 2.415 178.422 176.094 -0.144 0.000 1.055 23 V CA 1.855 63.999 62.300 -0.260 0.000 1.049 23 V CB -0.868 30.716 31.823 -0.399 0.000 0.662 23 V HN 0.530 nan 8.190 nan 0.000 0.455 24 G N 0.171 108.918 108.800 -0.089 0.000 2.433 24 G HA2 -0.171 3.793 3.960 0.006 0.000 0.216 24 G HA3 -0.171 3.793 3.960 0.006 0.000 0.216 24 G C 1.656 176.528 174.900 -0.046 0.000 1.186 24 G CA 0.928 45.998 45.100 -0.049 0.000 0.779 24 G HN 0.569 nan 8.290 nan 0.000 0.543 25 G N 0.253 109.030 108.800 -0.039 0.000 2.440 25 G HA2 -0.201 3.763 3.960 0.006 0.000 0.218 25 G HA3 -0.201 3.763 3.960 0.006 0.000 0.218 25 G C 1.576 176.457 174.900 -0.031 0.000 1.154 25 G CA 1.240 46.323 45.100 -0.028 0.000 0.767 25 G HN 0.531 nan 8.290 nan 0.000 0.552 26 E N 0.229 120.406 120.200 -0.038 0.000 2.072 26 E HA 0.002 4.356 4.350 0.006 0.000 0.191 26 E C 2.797 179.370 176.600 -0.044 0.000 0.985 26 E CA 0.882 57.264 56.400 -0.029 0.000 0.801 26 E CB -0.170 29.524 29.700 -0.010 0.000 0.750 26 E HN 0.358 nan 8.360 nan 0.000 0.452 27 A N 0.767 123.550 122.820 -0.062 0.000 1.897 27 A HA -0.114 4.210 4.320 0.006 0.000 0.215 27 A C 2.083 179.646 177.584 -0.035 0.000 1.181 27 A CA 0.857 52.859 52.037 -0.059 0.000 0.620 27 A CB -0.550 18.399 19.000 -0.084 0.000 0.821 27 A HN 0.337 nan 8.150 nan 0.000 0.443 28 L N 0.073 121.277 121.223 -0.031 0.000 2.046 28 L HA -0.023 4.321 4.340 0.006 0.000 0.208 28 L C 2.414 179.261 176.870 -0.037 0.000 1.077 28 L CA 2.155 56.983 54.840 -0.021 0.000 0.747 28 L CB -0.797 41.255 42.059 -0.012 0.000 0.896 28 L HN 0.323 nan 8.230 nan 0.000 0.432 29 G N -1.299 107.479 108.800 -0.037 0.000 2.408 29 G HA2 -0.212 3.752 3.960 0.006 0.000 0.217 29 G HA3 -0.212 3.752 3.960 0.006 0.000 0.217 29 G C 1.769 176.640 174.900 -0.048 0.000 1.150 29 G CA 0.492 45.568 45.100 -0.040 0.000 0.776 29 G HN 0.325 nan 8.290 nan 0.000 0.542 30 R N -0.645 119.825 120.500 -0.050 0.000 2.115 30 R HA 0.053 4.396 4.340 0.006 0.000 0.230 30 R C 2.438 178.698 176.300 -0.068 0.000 1.111 30 R CA 0.759 56.816 56.100 -0.071 0.000 0.976 30 R CB -0.392 29.864 30.300 -0.073 0.000 0.870 30 R HN 0.370 nan 8.270 nan 0.000 0.445 31 L N 0.746 121.960 121.223 -0.016 0.000 2.043 31 L HA -0.192 4.152 4.340 0.006 0.000 0.212 31 L C 1.676 178.538 176.870 -0.012 0.000 1.075 31 L CA 1.786 56.652 54.840 0.044 0.000 0.752 31 L CB -0.273 41.826 42.059 0.067 0.000 0.891 31 L HN 0.081 nan 8.230 nan 0.000 0.432 32 L N -1.591 119.613 121.223 -0.032 0.000 2.313 32 L HA -0.016 4.328 4.340 0.006 0.000 0.214 32 L C 2.258 179.084 176.870 -0.074 0.000 1.119 32 L CA 0.895 55.715 54.840 -0.034 0.000 0.809 32 L CB -0.686 41.359 42.059 -0.023 0.000 0.933 32 L HN 0.101 nan 8.230 nan 0.000 0.449 33 V N -1.818 118.037 119.914 -0.098 0.000 2.379 33 V HA -0.119 4.004 4.120 0.006 0.000 0.243 33 V C 2.252 178.226 176.094 -0.201 0.000 1.035 33 V CA 1.023 63.253 62.300 -0.116 0.000 1.035 33 V CB 0.074 31.836 31.823 -0.101 0.000 0.673 33 V HN 0.165 nan 8.190 nan 0.000 0.457 34 V N -1.436 118.287 119.914 -0.317 0.000 2.591 34 V HA -0.079 4.044 4.120 0.006 0.000 0.249 34 V C 0.683 176.287 176.094 -0.818 0.000 1.053 34 V CA 1.208 63.162 62.300 -0.577 0.000 1.068 34 V CB -0.505 30.868 31.823 -0.751 0.000 0.689 34 V HN 0.598 nan 8.190 nan 0.000 0.462 35 Y N 0.023 120.091 120.300 -0.388 0.000 2.837 35 Y HA 0.406 4.968 4.550 0.020 0.000 0.356 35 Y C -1.870 173.519 175.900 -0.850 0.000 1.035 35 Y CA -3.007 54.522 58.100 -0.951 0.000 1.165 35 Y CB 0.462 38.267 38.460 -1.092 0.000 1.147 35 Y HN 0.161 nan 8.280 nan 0.000 0.628 36 P HA -0.151 nan 4.420 nan 0.000 0.225 36 P C 1.104 178.435 177.300 0.050 0.000 1.148 36 P CA 1.238 64.302 63.100 -0.059 0.000 0.779 36 P CB -0.107 31.627 31.700 0.058 0.000 0.780 37 W N 0.534 121.892 121.300 0.097 0.000 2.611 37 W HA -0.032 4.624 4.660 -0.007 0.000 0.251 37 W C 1.401 177.955 176.519 0.058 0.000 1.265 37 W CA 1.273 58.648 57.345 0.050 0.000 1.295 37 W CB -2.346 27.136 29.460 0.037 0.000 1.129 37 W HN -0.076 nan 8.180 nan 0.000 0.630 38 T N -1.808 112.694 114.554 -0.086 0.000 3.072 38 T HA -0.136 4.218 4.350 0.006 0.000 0.266 38 T C 1.489 176.356 174.700 0.279 0.000 1.127 38 T CA 1.278 63.460 62.100 0.136 0.000 1.107 38 T CB -0.463 68.460 68.868 0.091 0.000 0.910 38 T HN 0.456 nan 8.240 nan 0.000 0.513 39 Q N 0.954 120.853 119.800 0.165 0.000 2.364 39 Q HA -0.083 4.261 4.340 0.006 0.000 0.207 39 Q C 2.525 178.549 176.000 0.040 0.000 0.970 39 Q CA 0.978 56.896 55.803 0.193 0.000 0.888 39 Q CB -0.319 28.483 28.738 0.107 0.000 0.951 39 Q HN 0.729 nan 8.270 nan 0.000 0.469 40 R N 0.332 120.744 120.500 -0.146 0.000 2.185 40 R HA -0.181 4.163 4.340 0.006 0.000 0.247 40 R C 1.046 176.981 176.300 -0.609 0.000 1.159 40 R CA 1.597 57.457 56.100 -0.400 0.000 0.988 40 R CB -0.360 29.630 30.300 -0.518 0.000 0.871 40 R HN 0.238 nan 8.270 nan 0.000 0.458 41 F N -0.802 118.886 119.950 -0.437 0.000 2.776 41 F HA 0.226 4.753 4.527 0.000 0.000 0.300 41 F C 0.694 175.922 175.800 -0.954 0.000 1.116 41 F CA 0.130 57.669 58.000 -0.768 0.000 1.375 41 F CB 0.432 38.675 39.000 -1.263 0.000 1.109 41 F HN -0.091 nan 8.300 nan 0.000 0.585 42 F N -0.123 119.691 119.950 -0.226 0.000 2.764 42 F HA 0.138 4.668 4.527 0.003 0.000 0.310 42 F C 1.674 177.302 175.800 -0.287 0.000 1.124 42 F CA -0.378 57.272 58.000 -0.583 0.000 1.252 42 F CB -0.172 38.416 39.000 -0.687 0.000 1.010 42 F HN -0.002 nan 8.300 nan 0.000 0.518 43 E N -0.378 119.800 120.200 -0.038 0.000 2.418 43 E HA -0.149 4.205 4.350 0.006 0.000 0.197 43 E C 2.055 178.717 176.600 0.103 0.000 1.026 43 E CA 1.033 57.458 56.400 0.042 0.000 0.862 43 E CB -0.161 29.545 29.700 0.009 0.000 0.799 43 E HN 0.280 nan 8.360 nan 0.000 0.518 44 S N 0.249 116.024 115.700 0.126 0.000 2.469 44 S HA -0.087 4.387 4.470 0.006 0.000 0.238 44 S C 1.265 176.085 174.600 0.366 0.000 0.998 44 S CA 0.467 58.798 58.200 0.218 0.000 0.957 44 S CB -0.630 62.707 63.200 0.228 0.000 0.764 44 S HN 0.487 nan 8.310 nan 0.000 0.514 45 F N 1.188 121.199 119.950 0.102 0.000 2.797 45 F HA 0.304 4.836 4.527 0.008 0.000 0.302 45 F C 1.840 177.674 175.800 0.057 0.000 1.130 45 F CA -0.201 57.851 58.000 0.086 0.000 1.387 45 F CB 0.220 39.285 39.000 0.109 0.000 1.107 45 F HN 0.538 nan 8.300 nan 0.000 0.577 46 G N 0.764 109.690 108.800 0.210 0.000 2.513 46 G HA2 -0.283 3.680 3.960 0.006 0.000 0.227 46 G HA3 -0.283 3.680 3.960 0.006 0.000 0.227 46 G C -1.065 173.899 174.900 0.107 0.000 1.176 46 G CA -0.388 44.786 45.100 0.123 0.000 0.967 46 G HN 0.155 nan 8.290 nan 0.000 0.587 47 D N 1.294 121.741 120.400 0.079 0.000 2.336 47 D HA 0.524 5.168 4.640 0.006 0.000 0.249 47 D C 1.103 177.441 176.300 0.064 0.000 1.213 47 D CA -0.097 53.939 54.000 0.060 0.000 0.870 47 D CB 0.314 41.138 40.800 0.040 0.000 1.076 47 D HN 0.422 nan 8.370 nan 0.000 0.483 48 L N 3.044 124.305 121.223 0.063 0.000 3.202 48 L HA 0.087 4.431 4.340 0.006 0.000 0.278 48 L C 1.655 178.547 176.870 0.037 0.000 1.268 48 L CA -0.110 54.764 54.840 0.057 0.000 1.034 48 L CB 0.255 42.360 42.059 0.077 0.000 1.407 48 L HN 0.335 nan 8.230 nan 0.000 0.581 49 S N -1.838 113.880 115.700 0.030 0.000 2.446 49 S HA 0.014 4.488 4.470 0.006 0.000 0.225 49 S C 1.023 175.631 174.600 0.014 0.000 1.016 49 S CA 0.518 58.732 58.200 0.023 0.000 0.943 49 S CB -0.162 63.051 63.200 0.021 0.000 0.786 49 S HN 0.456 nan 8.310 nan 0.000 0.508 50 T N -2.702 111.858 114.554 0.010 0.000 2.887 50 T HA 0.598 4.952 4.350 0.006 0.000 0.292 50 T C -2.698 171.999 174.700 -0.005 0.000 1.087 50 T CA -1.843 60.258 62.100 0.001 0.000 1.009 50 T CB 1.406 70.274 68.868 0.000 0.000 1.203 50 T HN -0.237 nan 8.240 nan 0.000 0.518 51 P HA -0.069 nan 4.420 nan 0.000 0.215 51 P C 1.050 178.339 177.300 -0.018 0.000 1.157 51 P CA 1.113 64.199 63.100 -0.024 0.000 0.874 51 P CB -0.002 31.679 31.700 -0.033 0.000 0.790 52 D N -0.862 119.530 120.400 -0.014 0.000 2.117 52 D HA -0.129 4.515 4.640 0.006 0.000 0.197 52 D C 1.979 178.275 176.300 -0.005 0.000 0.987 52 D CA 1.604 55.598 54.000 -0.011 0.000 0.829 52 D CB -0.655 40.139 40.800 -0.010 0.000 0.961 52 D HN 0.065 nan 8.370 nan 0.000 0.460 53 A N 0.661 123.481 122.820 -0.000 0.000 1.902 53 A HA -0.124 4.200 4.320 0.006 0.000 0.217 53 A C 2.565 180.156 177.584 0.012 0.000 1.181 53 A CA 1.162 53.203 52.037 0.008 0.000 0.623 53 A CB -0.676 18.332 19.000 0.014 0.000 0.818 53 A HN 0.141 nan 8.150 nan 0.000 0.443 54 V N -0.081 119.838 119.914 0.009 0.000 2.295 54 V HA -0.270 3.853 4.120 0.006 0.000 0.246 54 V C 2.614 178.708 176.094 -0.001 0.000 1.049 54 V CA 1.988 64.294 62.300 0.009 0.000 1.024 54 V CB -0.673 31.148 31.823 -0.003 0.000 0.648 54 V HN 0.496 nan 8.190 nan 0.000 0.447 55 M N 0.483 120.077 119.600 -0.010 0.000 2.296 55 M HA 0.013 4.497 4.480 0.006 0.000 0.265 55 M C 2.045 178.339 176.300 -0.011 0.000 1.064 55 M CA 1.676 56.968 55.300 -0.014 0.000 1.109 55 M CB -1.467 31.122 32.600 -0.018 0.000 1.396 55 M HN 0.450 nan 8.290 nan 0.000 0.430 56 G N -0.187 108.608 108.800 -0.008 0.000 3.088 56 G HA2 -0.063 3.900 3.960 0.006 0.000 0.217 56 G HA3 -0.063 3.900 3.960 0.006 0.000 0.217 56 G C 0.599 175.493 174.900 -0.009 0.000 1.159 56 G CA -0.253 44.841 45.100 -0.009 0.000 0.760 56 G HN 0.368 nan 8.290 nan 0.000 0.550 57 N N 1.386 120.083 118.700 -0.004 0.000 2.442 57 N HA 0.121 4.865 4.740 0.006 0.000 0.265 57 N C -1.320 174.169 175.510 -0.035 0.000 1.138 57 N CA -1.564 51.482 53.050 -0.007 0.000 0.956 57 N CB 2.310 40.811 38.487 0.024 0.000 1.067 57 N HN -0.056 nan 8.380 nan 0.000 0.474 58 P HA -0.053 nan 4.420 nan 0.000 0.221 58 P C 0.731 177.952 177.300 -0.133 0.000 1.150 58 P CA 1.116 64.173 63.100 -0.071 0.000 0.800 58 P CB 0.587 32.252 31.700 -0.058 0.000 0.787 59 K N -0.260 120.006 120.400 -0.223 0.000 2.062 59 K HA -0.032 4.292 4.320 0.006 0.000 0.205 59 K C 2.082 178.400 176.600 -0.471 0.000 1.051 59 K CA 0.827 56.804 56.287 -0.518 0.000 0.941 59 K CB -0.889 31.086 32.500 -0.875 0.000 0.719 59 K HN -0.113 nan 8.250 nan 0.000 0.440 60 V N 1.448 121.257 119.914 -0.175 0.000 2.295 60 V HA -0.289 3.835 4.120 0.006 0.000 0.246 60 V C 1.925 178.025 176.094 0.011 0.000 1.049 60 V CA 1.757 64.079 62.300 0.036 0.000 1.024 60 V CB -0.331 31.522 31.823 0.049 0.000 0.648 60 V HN 0.293 nan 8.190 nan 0.000 0.447 61 K N 0.170 120.553 120.400 -0.028 0.000 2.063 61 K HA -0.149 4.175 4.320 0.006 0.000 0.208 61 K C 2.291 178.884 176.600 -0.011 0.000 1.048 61 K CA 1.524 57.800 56.287 -0.020 0.000 0.928 61 K CB -0.431 32.052 32.500 -0.029 0.000 0.713 61 K HN 0.483 nan 8.250 nan 0.000 0.442 62 A N 0.751 123.553 122.820 -0.030 0.000 1.930 62 A HA -0.215 4.109 4.320 0.006 0.000 0.217 62 A C 1.935 179.558 177.584 0.066 0.000 1.175 62 A CA 1.738 53.773 52.037 -0.004 0.000 0.627 62 A CB -0.686 18.287 19.000 -0.044 0.000 0.815 62 A HN 0.350 nan 8.150 nan 0.000 0.443 63 H N -0.338 118.731 119.070 -0.002 0.000 2.389 63 H HA 0.011 4.570 4.556 0.005 0.000 0.299 63 H C 2.160 177.544 175.328 0.094 0.000 1.081 63 H CA 1.619 57.737 56.048 0.116 0.000 1.345 63 H CB -0.503 29.430 29.762 0.285 0.000 1.393 63 H HN 0.344 nan 8.280 nan 0.000 0.520 64 G N 0.364 109.173 108.800 0.015 0.000 2.422 64 G HA2 -0.300 3.663 3.960 0.006 0.000 0.218 64 G HA3 -0.300 3.663 3.960 0.006 0.000 0.218 64 G C 1.682 176.554 174.900 -0.047 0.000 1.146 64 G CA 0.800 45.872 45.100 -0.047 0.000 0.769 64 G HN 0.475 nan 8.290 nan 0.000 0.547 65 K N 0.727 121.115 120.400 -0.020 0.000 2.097 65 K HA -0.030 4.294 4.320 0.006 0.000 0.205 65 K C 2.323 178.931 176.600 0.014 0.000 1.050 65 K CA 1.441 57.730 56.287 0.004 0.000 0.938 65 K CB -0.194 32.311 32.500 0.009 0.000 0.718 65 K HN 0.317 nan 8.250 nan 0.000 0.442 66 K N 0.482 120.873 120.400 -0.015 0.000 2.062 66 K HA -0.060 4.264 4.320 0.006 0.000 0.205 66 K C 1.890 178.483 176.600 -0.011 0.000 1.051 66 K CA 1.036 57.324 56.287 0.002 0.000 0.941 66 K CB 0.110 32.620 32.500 0.016 0.000 0.719 66 K HN -0.010 nan 8.250 nan 0.000 0.440 67 V N 1.799 121.635 119.914 -0.130 0.000 2.295 67 V HA -0.246 3.878 4.120 0.006 0.000 0.246 67 V C 2.338 178.479 176.094 0.078 0.000 1.049 67 V CA 1.390 63.656 62.300 -0.056 0.000 1.024 67 V CB -0.367 31.363 31.823 -0.155 0.000 0.648 67 V HN 0.430 nan 8.190 nan 0.000 0.447 68 L N 0.436 121.705 121.223 0.076 0.000 2.217 68 L HA -0.040 4.303 4.340 0.006 0.000 0.211 68 L C 2.422 179.479 176.870 0.312 0.000 1.107 68 L CA 1.926 56.884 54.840 0.196 0.000 0.783 68 L CB -1.304 40.832 42.059 0.128 0.000 0.919 68 L HN 0.470 nan 8.230 nan 0.000 0.442 69 G N -0.708 108.219 108.800 0.212 0.000 2.402 69 G HA2 -0.241 3.722 3.960 0.006 0.000 0.216 69 G HA3 -0.241 3.722 3.960 0.006 0.000 0.216 69 G C 1.709 176.736 174.900 0.213 0.000 1.162 69 G CA 0.771 45.996 45.100 0.209 0.000 0.777 69 G HN 0.499 nan 8.290 nan 0.000 0.539 70 A N 0.408 123.352 122.820 0.206 0.000 1.902 70 A HA 0.063 4.387 4.320 0.006 0.000 0.217 70 A C 2.156 179.930 177.584 0.317 0.000 1.181 70 A CA 1.507 53.685 52.037 0.236 0.000 0.623 70 A CB -0.578 18.579 19.000 0.261 0.000 0.818 70 A HN 0.394 nan 8.150 nan 0.000 0.443 71 F N 0.820 120.868 119.950 0.163 0.000 2.095 71 F HA -0.208 4.322 4.527 0.004 0.000 0.298 71 F C 2.757 178.572 175.800 0.026 0.000 1.104 71 F CA 2.002 60.064 58.000 0.102 0.000 1.232 71 F CB -0.339 38.680 39.000 0.031 0.000 0.987 71 F HN 0.247 nan 8.300 nan 0.000 0.475 72 S N -0.041 115.816 115.700 0.261 0.000 2.359 72 S HA -0.222 4.252 4.470 0.006 0.000 0.224 72 S C 1.775 176.357 174.600 -0.029 0.000 1.035 72 S CA 1.893 60.180 58.200 0.145 0.000 1.018 72 S CB -0.610 62.932 63.200 0.570 0.000 0.876 72 S HN 0.492 nan 8.310 nan 0.000 0.448 73 D N 0.625 121.055 120.400 0.049 0.000 2.178 73 D HA 0.007 4.651 4.640 0.006 0.000 0.201 73 D C 2.024 178.294 176.300 -0.051 0.000 0.980 73 D CA 1.133 55.138 54.000 0.007 0.000 0.842 73 D CB -0.967 39.861 40.800 0.047 0.000 0.948 73 D HN 0.544 nan 8.370 nan 0.000 0.472 74 G N 0.531 109.282 108.800 -0.083 0.000 2.443 74 G HA2 -0.162 3.802 3.960 0.006 0.000 0.219 74 G HA3 -0.162 3.802 3.960 0.006 0.000 0.219 74 G C 1.619 176.384 174.900 -0.226 0.000 1.131 74 G CA 0.076 45.105 45.100 -0.118 0.000 0.775 74 G HN 0.276 nan 8.290 nan 0.000 0.547 75 L N 0.494 121.488 121.223 -0.383 0.000 2.362 75 L HA 0.059 4.403 4.340 0.006 0.000 0.219 75 L C 3.017 179.691 176.870 -0.326 0.000 1.134 75 L CA 0.570 55.154 54.840 -0.426 0.000 0.807 75 L CB -0.131 41.601 42.059 -0.545 0.000 0.927 75 L HN 0.292 nan 8.230 nan 0.000 0.447 76 A N -1.321 121.286 122.820 -0.355 0.000 2.208 76 A HA -0.061 4.262 4.320 0.006 0.000 0.209 76 A C 0.771 177.955 177.584 -0.667 0.000 1.161 76 A CA 0.598 52.335 52.037 -0.499 0.000 0.782 76 A CB -0.539 18.073 19.000 -0.646 0.000 0.816 76 A HN 0.521 nan 8.150 nan 0.000 0.477 77 H N -1.324 117.645 119.070 -0.169 0.000 2.676 77 H HA 0.268 4.827 4.556 0.006 0.000 0.238 77 H C 0.652 175.892 175.328 -0.146 0.000 1.276 77 H CA -0.623 55.331 56.048 -0.155 0.000 0.983 77 H CB 0.551 30.199 29.762 -0.191 0.000 2.000 77 H HN 0.158 nan 8.280 nan 0.000 0.584 78 L N 0.706 121.876 121.223 -0.088 0.000 2.187 78 L HA -0.146 4.198 4.340 0.006 0.000 0.213 78 L C 1.277 178.111 176.870 -0.060 0.000 1.100 78 L CA 1.509 56.289 54.840 -0.099 0.000 0.765 78 L CB -0.360 41.610 42.059 -0.148 0.000 0.904 78 L HN 0.477 nan 8.230 nan 0.000 0.437 79 D N -0.740 119.635 120.400 -0.041 0.000 2.348 79 D HA -0.088 4.556 4.640 0.006 0.000 0.216 79 D C 0.699 176.985 176.300 -0.023 0.000 0.970 79 D CA 0.608 54.592 54.000 -0.026 0.000 0.889 79 D CB -0.025 40.765 40.800 -0.017 0.000 0.912 79 D HN 0.340 nan 8.370 nan 0.000 0.524 80 N N -0.215 118.472 118.700 -0.022 0.000 2.805 80 N HA 0.047 4.791 4.740 0.006 0.000 0.216 80 N C 0.364 175.839 175.510 -0.058 0.000 1.447 80 N CA -0.040 52.982 53.050 -0.046 0.000 0.785 80 N CB -0.182 38.272 38.487 -0.055 0.000 1.458 80 N HN -0.174 nan 8.380 nan 0.000 0.547 81 L N 0.386 121.597 121.223 -0.021 0.000 2.141 81 L HA 0.022 4.366 4.340 0.006 0.000 0.209 81 L C 2.059 178.970 176.870 0.068 0.000 1.094 81 L CA 0.957 55.835 54.840 0.063 0.000 0.763 81 L CB -0.090 42.037 42.059 0.114 0.000 0.908 81 L HN 0.375 nan 8.230 nan 0.000 0.437 82 K N -0.043 120.338 120.400 -0.032 0.000 2.097 82 K HA -0.091 4.232 4.320 0.006 0.000 0.205 82 K C 2.126 178.696 176.600 -0.050 0.000 1.050 82 K CA 1.233 57.475 56.287 -0.074 0.000 0.938 82 K CB -0.361 31.978 32.500 -0.269 0.000 0.718 82 K HN 0.370 nan 8.250 nan 0.000 0.442 83 G N 0.097 108.843 108.800 -0.090 0.000 2.403 83 G HA2 -0.185 3.779 3.960 0.006 0.000 0.216 83 G HA3 -0.185 3.779 3.960 0.006 0.000 0.216 83 G C 1.415 176.213 174.900 -0.170 0.000 1.154 83 G CA 0.964 46.001 45.100 -0.105 0.000 0.784 83 G HN 0.201 nan 8.290 nan 0.000 0.538 84 T N 0.515 114.908 114.554 -0.268 0.000 2.867 84 T HA -0.017 4.337 4.350 0.006 0.000 0.268 84 T C 1.511 175.879 174.700 -0.553 0.000 1.057 84 T CA 0.739 62.534 62.100 -0.509 0.000 1.136 84 T CB -0.242 68.205 68.868 -0.702 0.000 0.874 84 T HN 0.305 nan 8.240 nan 0.000 0.466 85 F N 0.156 120.051 119.950 -0.091 0.000 2.653 85 F HA 0.501 5.035 4.527 0.012 0.000 0.304 85 F C 2.033 177.814 175.800 -0.032 0.000 1.092 85 F CA -0.546 57.410 58.000 -0.073 0.000 1.279 85 F CB -0.027 38.908 39.000 -0.107 0.000 1.044 85 F HN 0.061 nan 8.300 nan 0.000 0.564 86 A N 0.170 123.045 122.820 0.091 0.000 1.883 86 A HA -0.179 4.145 4.320 0.006 0.000 0.217 86 A C 2.243 179.870 177.584 0.072 0.000 1.186 86 A CA 2.528 54.621 52.037 0.094 0.000 0.624 86 A CB -1.079 17.953 19.000 0.054 0.000 0.822 86 A HN 0.291 nan 8.150 nan 0.000 0.444 87 T N 0.340 114.920 114.554 0.043 0.000 2.821 87 T HA -0.019 4.335 4.350 0.006 0.000 0.267 87 T C 1.784 176.536 174.700 0.087 0.000 1.046 87 T CA 1.253 63.377 62.100 0.039 0.000 1.139 87 T CB -0.325 68.554 68.868 0.018 0.000 0.871 87 T HN 0.335 nan 8.240 nan 0.000 0.454 88 L N 0.950 122.260 121.223 0.144 0.000 2.131 88 L HA -0.090 4.253 4.340 0.006 0.000 0.210 88 L C 2.866 179.907 176.870 0.283 0.000 1.092 88 L CA 0.857 55.844 54.840 0.244 0.000 0.759 88 L CB -0.528 41.710 42.059 0.298 0.000 0.903 88 L HN 0.306 nan 8.230 nan 0.000 0.435 89 S N 0.001 115.809 115.700 0.180 0.000 2.348 89 S HA -0.222 4.252 4.470 0.006 0.000 0.221 89 S C 1.785 176.427 174.600 0.070 0.000 1.033 89 S CA 1.567 59.876 58.200 0.183 0.000 1.010 89 S CB -0.093 63.218 63.200 0.184 0.000 0.891 89 S HN 0.445 nan 8.310 nan 0.000 0.442 90 E N 0.408 120.610 120.200 0.003 0.000 2.065 90 E HA -0.221 4.132 4.350 0.006 0.000 0.201 90 E C 2.132 178.676 176.600 -0.093 0.000 1.016 90 E CA 1.592 57.933 56.400 -0.099 0.000 0.818 90 E CB -0.407 29.251 29.700 -0.069 0.000 0.749 90 E HN 0.460 nan 8.360 nan 0.000 0.453 91 L N 0.518 121.733 121.223 -0.012 0.000 2.046 91 L HA -0.188 4.156 4.340 0.006 0.000 0.208 91 L C 2.060 178.870 176.870 -0.100 0.000 1.077 91 L CA 1.987 56.797 54.840 -0.050 0.000 0.747 91 L CB -0.330 41.722 42.059 -0.011 0.000 0.896 91 L HN 0.087 nan 8.230 nan 0.000 0.432 92 H N -2.257 116.794 119.070 -0.032 0.000 2.423 92 H HA -0.137 4.424 4.556 0.008 0.000 0.297 92 H C 2.326 177.577 175.328 -0.128 0.000 1.075 92 H CA 1.623 57.694 56.048 0.039 0.000 1.342 92 H CB -0.359 29.605 29.762 0.337 0.000 1.395 92 H HN 0.561 nan 8.280 nan 0.000 0.530 93 C N 0.294 119.357 119.300 -0.394 0.000 2.543 93 C HA -0.093 4.370 4.460 0.006 0.000 0.281 93 C C 2.255 177.081 174.990 -0.273 0.000 1.276 93 C CA 1.126 59.726 59.018 -0.697 0.000 1.700 93 C CB -0.436 26.563 27.740 -1.234 0.000 2.093 93 C HN 0.532 nan 8.230 nan 0.000 0.488 94 D N 0.065 120.342 120.400 -0.206 0.000 2.194 94 D HA -0.019 4.625 4.640 0.006 0.000 0.204 94 D C 2.248 178.416 176.300 -0.221 0.000 0.964 94 D CA 1.047 55.000 54.000 -0.079 0.000 0.846 94 D CB -0.189 40.601 40.800 -0.017 0.000 0.962 94 D HN 0.502 nan 8.370 nan 0.000 0.490 95 K N -0.279 119.917 120.400 -0.340 0.000 2.344 95 K HA 0.250 4.574 4.320 0.006 0.000 0.200 95 K C 2.068 178.285 176.600 -0.638 0.000 1.132 95 K CA 0.093 56.155 56.287 -0.374 0.000 0.935 95 K CB 0.298 32.693 32.500 -0.176 0.000 1.089 95 K HN 0.148 nan 8.250 nan 0.000 0.496 96 L N 0.649 121.563 121.223 -0.515 0.000 2.477 96 L HA 0.107 4.451 4.340 0.006 0.000 0.220 96 L C -0.283 176.455 176.870 -0.220 0.000 1.106 96 L CA 0.128 54.763 54.840 -0.342 0.000 0.851 96 L CB -0.497 41.396 42.059 -0.277 0.000 0.994 96 L HN 0.305 nan 8.230 nan 0.000 0.462 97 H N -1.009 118.118 119.070 0.096 0.000 2.756 97 H HA -0.103 4.456 4.556 0.004 0.000 0.315 97 H C -0.321 175.171 175.328 0.272 0.000 1.210 97 H CA 0.114 56.266 56.048 0.174 0.000 1.150 97 H CB -2.170 27.683 29.762 0.151 0.000 1.463 97 H HN 0.080 nan 8.280 nan 0.000 0.427 98 V N 1.618 121.682 119.914 0.250 0.000 2.364 98 V HA 0.047 4.171 4.120 0.006 0.000 0.272 98 V C 0.956 177.110 176.094 0.100 0.000 1.036 98 V CA -0.581 61.744 62.300 0.042 0.000 0.880 98 V CB 1.814 33.529 31.823 -0.178 0.000 0.991 98 V HN 0.306 nan 8.190 nan 0.000 0.460 99 D N 8.003 128.463 120.400 0.099 0.000 2.450 99 D HA 0.077 4.721 4.640 0.006 0.000 0.247 99 D C -1.516 174.553 176.300 -0.384 0.000 1.162 99 D CA -1.660 52.316 54.000 -0.039 0.000 0.879 99 D CB 1.823 42.658 40.800 0.057 0.000 1.163 99 D HN 0.234 nan 8.370 nan 0.000 0.472 100 P HA -0.111 nan 4.420 nan 0.000 0.228 100 P C 0.902 177.915 177.300 -0.479 0.000 1.151 100 P CA 0.635 63.269 63.100 -0.777 0.000 0.770 100 P CB 0.288 31.660 31.700 -0.546 0.000 0.786 101 E N 0.393 120.425 120.200 -0.281 0.000 2.204 101 E HA -0.176 4.178 4.350 0.006 0.000 0.195 101 E C 1.748 178.249 176.600 -0.164 0.000 0.990 101 E CA 1.130 57.442 56.400 -0.148 0.000 0.821 101 E CB -0.897 28.767 29.700 -0.059 0.000 0.750 101 E HN 0.143 nan 8.360 nan 0.000 0.477 102 N N -0.315 118.225 118.700 -0.266 0.000 2.223 102 N HA -0.143 4.601 4.740 0.006 0.000 0.185 102 N C 1.275 176.696 175.510 -0.148 0.000 1.016 102 N CA 1.056 53.983 53.050 -0.205 0.000 0.863 102 N CB -0.257 38.092 38.487 -0.230 0.000 0.983 102 N HN 0.255 nan 8.380 nan 0.000 0.429 103 F N 1.532 121.441 119.950 -0.069 0.000 2.234 103 F HA 0.006 4.538 4.527 0.008 0.000 0.299 103 F C 2.419 178.180 175.800 -0.066 0.000 1.087 103 F CA 0.574 58.523 58.000 -0.086 0.000 1.340 103 F CB -0.629 38.292 39.000 -0.131 0.000 1.031 103 F HN -0.065 nan 8.300 nan 0.000 0.500 104 R N 0.146 120.690 120.500 0.073 0.000 2.073 104 R HA -0.042 4.302 4.340 0.006 0.000 0.229 104 R C 2.250 178.545 176.300 -0.009 0.000 1.120 104 R CA 0.972 57.092 56.100 0.033 0.000 0.967 104 R CB -0.648 29.653 30.300 0.002 0.000 0.862 104 R HN 0.272 nan 8.270 nan 0.000 0.436 105 L N 0.444 121.620 121.223 -0.079 0.000 2.042 105 L HA -0.214 4.130 4.340 0.006 0.000 0.210 105 L C 2.365 179.210 176.870 -0.042 0.000 1.076 105 L CA 0.890 55.622 54.840 -0.180 0.000 0.749 105 L CB -0.466 41.376 42.059 -0.361 0.000 0.893 105 L HN 0.203 nan 8.230 nan 0.000 0.432 106 L N 0.232 121.460 121.223 0.009 0.000 2.046 106 L HA -0.078 4.266 4.340 0.006 0.000 0.208 106 L C 2.355 179.234 176.870 0.016 0.000 1.077 106 L CA 2.092 56.954 54.840 0.036 0.000 0.747 106 L CB -1.025 41.074 42.059 0.067 0.000 0.896 106 L HN 0.136 nan 8.230 nan 0.000 0.432 107 G N -0.931 107.887 108.800 0.031 0.000 2.422 107 G HA2 -0.286 3.678 3.960 0.006 0.000 0.218 107 G HA3 -0.286 3.678 3.960 0.006 0.000 0.218 107 G C 1.432 176.364 174.900 0.053 0.000 1.146 107 G CA 0.780 45.902 45.100 0.037 0.000 0.769 107 G HN 0.434 nan 8.290 nan 0.000 0.547 108 N N 0.180 118.914 118.700 0.057 0.000 2.216 108 N HA -0.055 4.689 4.740 0.006 0.000 0.183 108 N C 2.304 177.862 175.510 0.079 0.000 1.017 108 N CA 0.702 53.800 53.050 0.080 0.000 0.861 108 N CB -0.278 38.259 38.487 0.082 0.000 0.986 108 N HN 0.176 nan 8.380 nan 0.000 0.428 109 V N 1.272 121.234 119.914 0.079 0.000 2.427 109 V HA -0.147 3.976 4.120 0.006 0.000 0.248 109 V C 2.305 178.393 176.094 -0.010 0.000 1.051 109 V CA 0.846 63.178 62.300 0.054 0.000 1.048 109 V CB -0.452 31.417 31.823 0.077 0.000 0.666 109 V HN 0.191 nan 8.190 nan 0.000 0.456 110 L N 0.063 121.268 121.223 -0.031 0.000 2.012 110 L HA -0.130 4.214 4.340 0.006 0.000 0.210 110 L C 2.384 179.204 176.870 -0.084 0.000 1.073 110 L CA 1.901 56.691 54.840 -0.085 0.000 0.748 110 L CB -0.591 41.382 42.059 -0.144 0.000 0.891 110 L HN 0.128 nan 8.230 nan 0.000 0.431 111 V N -1.066 118.841 119.914 -0.011 0.000 2.332 111 V HA -0.382 3.742 4.120 0.006 0.000 0.248 111 V C 2.642 178.673 176.094 -0.105 0.000 1.055 111 V CA 1.977 64.280 62.300 0.006 0.000 1.038 111 V CB -0.833 31.096 31.823 0.175 0.000 0.651 111 V HN 0.659 nan 8.190 nan 0.000 0.450 112 C N -0.865 118.413 119.300 -0.036 0.000 2.429 112 C HA -0.097 4.367 4.460 0.006 0.000 0.277 112 C C 2.738 177.678 174.990 -0.082 0.000 1.262 112 C CA 0.758 59.754 59.018 -0.038 0.000 1.733 112 C CB -0.848 26.883 27.740 -0.015 0.000 2.010 112 C HN 0.446 nan 8.230 nan 0.000 0.483 113 V N 0.973 120.827 119.914 -0.099 0.000 2.343 113 V HA -0.212 3.912 4.120 0.006 0.000 0.247 113 V C 2.333 178.325 176.094 -0.170 0.000 1.051 113 V CA 1.812 64.060 62.300 -0.086 0.000 1.036 113 V CB -0.580 31.165 31.823 -0.129 0.000 0.654 113 V HN 0.558 nan 8.190 nan 0.000 0.451 114 L N -0.011 121.008 121.223 -0.341 0.000 2.083 114 L HA -0.141 4.202 4.340 0.006 0.000 0.209 114 L C 2.706 179.252 176.870 -0.540 0.000 1.083 114 L CA 1.475 56.045 54.840 -0.449 0.000 0.752 114 L CB -0.770 40.879 42.059 -0.683 0.000 0.899 114 L HN 0.360 nan 8.230 nan 0.000 0.433 115 A N -1.061 121.337 122.820 -0.704 0.000 1.933 115 A HA -0.271 4.053 4.320 0.006 0.000 0.218 115 A C 2.267 179.846 177.584 -0.008 0.000 1.175 115 A CA 1.624 53.458 52.037 -0.340 0.000 0.628 115 A CB -0.896 18.055 19.000 -0.083 0.000 0.814 115 A HN 0.521 nan 8.150 nan 0.000 0.444 116 H N -2.020 116.986 119.070 -0.106 0.000 2.389 116 H HA -0.157 4.403 4.556 0.007 0.000 0.299 116 H C 2.095 177.366 175.328 -0.096 0.000 1.081 116 H CA 1.816 57.829 56.048 -0.059 0.000 1.345 116 H CB 0.027 29.766 29.762 -0.038 0.000 1.393 116 H HN 0.624 nan 8.280 nan 0.000 0.520 117 H N -0.845 118.010 119.070 -0.358 0.000 2.389 117 H HA -0.053 4.507 4.556 0.007 0.000 0.299 117 H C 1.494 176.430 175.328 -0.653 0.000 1.081 117 H CA 1.848 57.522 56.048 -0.624 0.000 1.345 117 H CB -0.083 29.145 29.762 -0.889 0.000 1.393 117 H HN 0.315 nan 8.280 nan 0.000 0.520 118 F N -0.938 119.006 119.950 -0.010 0.000 2.731 118 F HA 0.193 4.723 4.527 0.005 0.000 0.298 118 F C 1.944 177.767 175.800 0.038 0.000 1.106 118 F CA 0.165 58.176 58.000 0.019 0.000 1.329 118 F CB 0.351 39.387 39.000 0.060 0.000 1.100 118 F HN 0.328 nan 8.300 nan 0.000 0.592 119 G N 2.186 111.074 108.800 0.146 0.000 2.651 119 G HA2 -0.476 3.488 3.960 0.006 0.000 0.315 119 G HA3 -0.476 3.488 3.960 0.006 0.000 0.315 119 G C 1.230 176.242 174.900 0.187 0.000 1.258 119 G CA 0.849 46.022 45.100 0.122 0.000 1.002 119 G HN 0.466 nan 8.290 nan 0.000 0.551 120 K N 0.854 121.334 120.400 0.134 0.000 2.362 120 K HA 0.107 4.431 4.320 0.006 0.000 0.200 120 K C 2.003 178.682 176.600 0.132 0.000 1.046 120 K CA 1.859 58.219 56.287 0.121 0.000 0.952 120 K CB -0.027 32.519 32.500 0.077 0.000 0.753 120 K HN 0.584 nan 8.250 nan 0.000 0.466 121 E N 0.239 120.540 120.200 0.167 0.000 2.338 121 E HA -0.101 4.253 4.350 0.006 0.000 0.197 121 E C -0.429 176.275 176.600 0.173 0.000 1.007 121 E CA 0.179 56.665 56.400 0.144 0.000 0.849 121 E CB 0.046 29.841 29.700 0.157 0.000 0.774 121 E HN 0.304 nan 8.360 nan 0.000 0.506 122 F N 2.470 122.469 119.950 0.081 0.000 2.661 122 F HA 0.053 4.582 4.527 0.003 0.000 0.356 122 F C 0.363 176.199 175.800 0.060 0.000 1.244 122 F CA -0.302 57.738 58.000 0.066 0.000 1.290 122 F CB -0.447 38.619 39.000 0.110 0.000 1.677 122 F HN -0.215 nan 8.300 nan 0.000 0.649 123 T N 1.861 116.335 114.554 -0.134 0.000 2.788 123 T HA 0.238 4.592 4.350 0.006 0.000 0.287 123 T C -1.538 173.039 174.700 -0.205 0.000 1.007 123 T CA -1.522 60.515 62.100 -0.105 0.000 1.005 123 T CB 1.052 69.884 68.868 -0.060 0.000 1.012 123 T HN 0.151 nan 8.240 nan 0.000 0.530 124 P HA -0.071 nan 4.420 nan 0.000 0.216 124 P C -1.486 175.745 177.300 -0.115 0.000 1.157 124 P CA 1.519 64.562 63.100 -0.095 0.000 0.880 124 P CB -1.263 30.416 31.700 -0.036 0.000 0.791 125 P HA -0.079 nan 4.420 nan 0.000 0.217 125 P C 1.632 178.871 177.300 -0.101 0.000 1.151 125 P CA 0.968 64.022 63.100 -0.077 0.000 0.828 125 P CB -0.419 31.248 31.700 -0.054 0.000 0.788 126 V N 0.046 119.866 119.914 -0.157 0.000 2.307 126 V HA -0.263 3.861 4.120 0.006 0.000 0.245 126 V C 2.733 178.678 176.094 -0.249 0.000 1.045 126 V CA 1.847 64.052 62.300 -0.160 0.000 1.024 126 V CB -1.289 30.408 31.823 -0.210 0.000 0.651 126 V HN 0.173 nan 8.190 nan 0.000 0.449 127 Q N 0.303 119.744 119.800 -0.598 0.000 2.045 127 Q HA -0.294 4.050 4.340 0.006 0.000 0.206 127 Q C 2.262 178.247 176.000 -0.026 0.000 0.991 127 Q CA 2.500 58.053 55.803 -0.416 0.000 0.851 127 Q CB -0.362 28.186 28.738 -0.318 0.000 0.911 127 Q HN 0.610 nan 8.270 nan 0.000 0.418 128 A N 0.735 123.528 122.820 -0.045 0.000 1.917 128 A HA -0.199 4.125 4.320 0.006 0.000 0.219 128 A C 2.294 179.889 177.584 0.018 0.000 1.182 128 A CA 2.057 54.096 52.037 0.004 0.000 0.633 128 A CB -1.086 17.906 19.000 -0.014 0.000 0.819 128 A HN 0.620 nan 8.150 nan 0.000 0.448 129 A N -1.775 121.044 122.820 -0.002 0.000 1.873 129 A HA -0.071 4.253 4.320 0.006 0.000 0.215 129 A C 2.104 179.662 177.584 -0.043 0.000 1.186 129 A CA 1.538 53.544 52.037 -0.051 0.000 0.616 129 A CB -0.779 18.166 19.000 -0.091 0.000 0.823 129 A HN 0.581 nan 8.150 nan 0.000 0.442 130 Y N 0.253 120.581 120.300 0.046 0.000 2.293 130 Y HA -0.182 4.370 4.550 0.004 0.000 0.291 130 Y C 2.827 178.802 175.900 0.125 0.000 1.137 130 Y CA 1.599 59.780 58.100 0.135 0.000 1.202 130 Y CB -0.009 38.621 38.460 0.284 0.000 0.990 130 Y HN 0.329 nan 8.280 nan 0.000 0.537 131 Q N 0.510 120.447 119.800 0.229 0.000 2.096 131 Q HA -0.217 4.126 4.340 0.006 0.000 0.204 131 Q C 2.024 178.082 176.000 0.097 0.000 0.982 131 Q CA 1.489 57.386 55.803 0.157 0.000 0.850 131 Q CB -0.295 28.513 28.738 0.117 0.000 0.901 131 Q HN 0.515 nan 8.270 nan 0.000 0.422 132 K N -0.022 120.409 120.400 0.052 0.000 2.057 132 K HA -0.088 4.236 4.320 0.006 0.000 0.207 132 K C 2.219 178.820 176.600 0.001 0.000 1.049 132 K CA 1.174 57.471 56.287 0.016 0.000 0.931 132 K CB -0.069 32.421 32.500 -0.017 0.000 0.714 132 K HN -0.012 nan 8.250 nan 0.000 0.440 133 V N 1.407 121.309 119.914 -0.019 0.000 2.358 133 V HA -0.216 3.908 4.120 0.006 0.000 0.246 133 V C 2.363 178.483 176.094 0.044 0.000 1.047 133 V CA 1.876 64.146 62.300 -0.050 0.000 1.035 133 V CB -0.390 31.342 31.823 -0.152 0.000 0.658 133 V HN 0.253 nan 8.190 nan 0.000 0.452 134 V N -0.944 119.062 119.914 0.153 0.000 2.453 134 V HA -0.057 4.067 4.120 0.006 0.000 0.247 134 V C 2.437 178.587 176.094 0.093 0.000 1.048 134 V CA 1.754 64.167 62.300 0.189 0.000 1.049 134 V CB -1.219 30.727 31.823 0.204 0.000 0.672 134 V HN 0.366 nan 8.190 nan 0.000 0.457 135 A N 1.337 124.198 122.820 0.068 0.000 1.969 135 A HA 0.107 4.431 4.320 0.006 0.000 0.218 135 A C 2.356 179.946 177.584 0.011 0.000 1.169 135 A CA 1.767 53.828 52.037 0.041 0.000 0.635 135 A CB -1.386 17.639 19.000 0.042 0.000 0.810 135 A HN 0.688 nan 8.150 nan 0.000 0.445 136 G N -0.476 108.321 108.800 -0.004 0.000 2.402 136 G HA2 -0.097 3.867 3.960 0.006 0.000 0.216 136 G HA3 -0.097 3.867 3.960 0.006 0.000 0.216 136 G C 1.502 176.361 174.900 -0.069 0.000 1.162 136 G CA 1.194 46.276 45.100 -0.030 0.000 0.777 136 G HN 0.295 nan 8.290 nan 0.000 0.539 137 V N 1.604 121.455 119.914 -0.105 0.000 2.343 137 V HA -0.148 3.975 4.120 0.006 0.000 0.247 137 V C 3.329 179.248 176.094 -0.291 0.000 1.051 137 V CA 2.078 64.221 62.300 -0.261 0.000 1.036 137 V CB -0.868 30.812 31.823 -0.238 0.000 0.654 137 V HN 0.478 nan 8.190 nan 0.000 0.451 138 A N 0.327 123.067 122.820 -0.132 0.000 1.877 138 A HA -0.229 4.095 4.320 0.006 0.000 0.216 138 A C 2.084 179.649 177.584 -0.030 0.000 1.186 138 A CA 2.001 54.002 52.037 -0.061 0.000 0.620 138 A CB -0.709 18.326 19.000 0.059 0.000 0.822 138 A HN 0.579 nan 8.150 nan 0.000 0.443 139 N N 0.559 119.249 118.700 -0.017 0.000 2.104 139 N HA -0.155 4.589 4.740 0.006 0.000 0.190 139 N C 1.871 177.395 175.510 0.025 0.000 1.024 139 N CA 1.742 54.803 53.050 0.017 0.000 0.853 139 N CB -0.614 37.879 38.487 0.010 0.000 1.008 139 N HN 0.483 nan 8.380 nan 0.000 0.424 140 A N 0.873 123.669 122.820 -0.041 0.000 1.930 140 A HA -0.003 4.320 4.320 0.006 0.000 0.217 140 A C 2.339 179.927 177.584 0.007 0.000 1.175 140 A CA 0.810 52.844 52.037 -0.005 0.000 0.627 140 A CB -0.620 18.403 19.000 0.038 0.000 0.815 140 A HN 0.230 nan 8.150 nan 0.000 0.443 141 L N -1.113 119.995 121.223 -0.193 0.000 2.291 141 L HA -0.061 4.283 4.340 0.006 0.000 0.214 141 L C 2.613 179.537 176.870 0.090 0.000 1.120 141 L CA 0.720 55.398 54.840 -0.269 0.000 0.799 141 L CB -0.183 41.268 42.059 -1.013 0.000 0.925 141 L HN 0.444 nan 8.230 nan 0.000 0.446 142 A N -2.052 120.846 122.820 0.131 0.000 2.238 142 A HA -0.112 4.212 4.320 0.006 0.000 0.210 142 A C 2.039 179.794 177.584 0.286 0.000 1.179 142 A CA 0.092 52.219 52.037 0.150 0.000 0.827 142 A CB -0.650 18.352 19.000 0.004 0.000 0.856 142 A HN 0.418 nan 8.150 nan 0.000 0.488 143 H N 0.179 119.340 119.070 0.152 0.000 2.423 143 H HA 0.051 4.609 4.556 0.004 0.000 0.297 143 H C 0.809 176.211 175.328 0.123 0.000 1.075 143 H CA 1.180 57.295 56.048 0.111 0.000 1.342 143 H CB 0.237 30.041 29.762 0.069 0.000 1.395 143 H HN 0.229 nan 8.280 nan 0.000 0.530 144 K N 0.504 120.946 120.400 0.069 0.000 2.387 144 K HA 0.022 4.345 4.320 0.006 0.000 0.198 144 K C -0.506 176.040 176.600 -0.089 0.000 1.022 144 K CA -0.264 55.965 56.287 -0.096 0.000 1.128 144 K CB 0.089 32.559 32.500 -0.050 0.000 0.853 144 K HN 0.261 nan 8.250 nan 0.000 0.523 145 Y N 1.877 122.146 120.300 -0.053 0.000 2.597 145 Y HA -0.112 4.448 4.550 0.018 0.000 0.336 145 Y C 1.257 177.205 175.900 0.080 0.000 1.216 145 Y CA 0.570 58.692 58.100 0.038 0.000 1.463 145 Y CB 0.373 38.890 38.460 0.095 0.000 1.303 145 Y HN 0.262 nan 8.280 nan 0.000 0.576 146 H N 0.000 119.132 119.070 0.103 0.000 2.539 146 H HA 0.000 4.559 4.556 0.005 0.000 0.296 146 H CA 0.000 56.084 56.048 0.060 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496