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 1jtk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNRQELITEA LKARDMAYAP YSKFQVGAAL LTKDGKVYRG CNIENAAYSM DATA SEQUENCE CNCAERTALF KAVSEGDTEF QMLAVAADTP GPVSPCGACR QVISELCTKD DATA SEQUENCE VIVVLTNLQG QIKEMTVEEL LPGAFSSEDL H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 1.378 120.081 118.700 0.005 0.000 2.379 2 N HA 0.503 5.243 4.740 -0.000 0.000 0.260 2 N C 0.732 176.245 175.510 0.005 0.000 1.254 2 N CA -0.145 52.909 53.050 0.006 0.000 0.958 2 N CB 0.422 38.911 38.487 0.004 0.000 1.208 2 N HN 0.630 nan 8.380 nan 0.000 0.532 3 R N -1.511 118.992 120.500 0.005 0.000 2.152 3 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 3 R C 1.657 177.957 176.300 -0.000 0.000 1.117 3 R CA 1.026 57.128 56.100 0.003 0.000 0.981 3 R CB -0.457 29.845 30.300 0.004 0.000 0.870 3 R HN 0.592 nan 8.270 nan 0.000 0.451 4 Q N 1.405 121.204 119.800 -0.001 0.000 2.050 4 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 4 Q C 1.713 177.710 176.000 -0.005 0.000 0.980 4 Q CA 2.175 57.976 55.803 -0.003 0.000 0.840 4 Q CB -0.015 28.721 28.738 -0.002 0.000 0.898 4 Q HN 0.665 nan 8.270 nan 0.000 0.424 5 E N 0.107 120.305 120.200 -0.004 0.000 2.106 5 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 5 E C 1.975 178.570 176.600 -0.007 0.000 0.984 5 E CA 0.663 57.060 56.400 -0.006 0.000 0.806 5 E CB -0.068 29.630 29.700 -0.004 0.000 0.750 5 E HN 0.124 nan 8.360 nan 0.000 0.458 6 L N 0.987 122.208 121.223 -0.004 0.000 2.141 6 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 6 L C 1.911 178.775 176.870 -0.010 0.000 1.094 6 L CA 1.304 56.141 54.840 -0.005 0.000 0.763 6 L CB -0.077 41.982 42.059 0.001 0.000 0.908 6 L HN 0.122 nan 8.230 nan 0.000 0.437 7 I N -0.788 119.776 120.570 -0.010 0.000 2.252 7 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 7 I C 2.359 178.465 176.117 -0.017 0.000 1.102 7 I CA 1.632 62.923 61.300 -0.014 0.000 1.385 7 I CB -0.646 37.346 38.000 -0.012 0.000 1.064 7 I HN 0.444 nan 8.210 nan 0.000 0.414 8 T N -1.932 112.613 114.554 -0.015 0.000 2.833 8 T HA -0.149 4.200 4.350 -0.000 0.000 0.269 8 T C 1.717 176.406 174.700 -0.019 0.000 1.054 8 T CA 0.940 63.030 62.100 -0.017 0.000 1.135 8 T CB -0.246 68.614 68.868 -0.014 0.000 0.869 8 T HN 0.238 nan 8.240 nan 0.000 0.466 9 E N 1.693 121.882 120.200 -0.018 0.000 2.072 9 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 9 E C 2.652 179.239 176.600 -0.022 0.000 0.985 9 E CA 1.348 57.737 56.400 -0.019 0.000 0.801 9 E CB -0.684 29.006 29.700 -0.017 0.000 0.750 9 E HN 0.700 nan 8.360 nan 0.000 0.452 10 A N 1.118 123.924 122.820 -0.024 0.000 1.930 10 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 10 A C 2.367 179.928 177.584 -0.038 0.000 1.175 10 A CA 0.861 52.879 52.037 -0.032 0.000 0.627 10 A CB -0.609 18.370 19.000 -0.034 0.000 0.815 10 A HN 0.162 nan 8.150 nan 0.000 0.443 11 L N -0.753 120.449 121.223 -0.035 0.000 2.083 11 L HA -0.198 4.141 4.340 -0.000 0.000 0.209 11 L C 2.552 179.400 176.870 -0.037 0.000 1.083 11 L CA 1.611 56.427 54.840 -0.039 0.000 0.752 11 L CB -0.419 41.621 42.059 -0.032 0.000 0.899 11 L HN 0.377 nan 8.230 nan 0.000 0.433 12 K N 0.089 120.472 120.400 -0.029 0.000 2.062 12 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 12 K C 2.262 178.847 176.600 -0.025 0.000 1.051 12 K CA 1.203 57.475 56.287 -0.025 0.000 0.941 12 K CB -0.244 32.243 32.500 -0.020 0.000 0.719 12 K HN 0.230 nan 8.250 nan 0.000 0.440 13 A N 1.926 124.731 122.820 -0.025 0.000 1.978 13 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 13 A C 2.108 179.673 177.584 -0.032 0.000 1.170 13 A CA 1.529 53.553 52.037 -0.022 0.000 0.636 13 A CB -0.529 18.459 19.000 -0.021 0.000 0.810 13 A HN 0.262 nan 8.150 nan 0.000 0.448 14 R N -0.201 120.270 120.500 -0.048 0.000 2.120 14 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 14 R C 0.793 177.057 176.300 -0.060 0.000 1.123 14 R CA 1.714 57.771 56.100 -0.071 0.000 0.975 14 R CB -0.312 29.931 30.300 -0.094 0.000 0.866 14 R HN 0.402 nan 8.270 nan 0.000 0.446 15 D N -0.014 120.361 120.400 -0.042 0.000 2.350 15 D HA -0.107 4.533 4.640 -0.000 0.000 0.216 15 D C 1.228 177.519 176.300 -0.015 0.000 0.968 15 D CA 0.737 54.718 54.000 -0.031 0.000 0.894 15 D CB 0.177 40.962 40.800 -0.025 0.000 0.909 15 D HN 0.295 nan 8.370 nan 0.000 0.520 16 M N 0.120 119.715 119.600 -0.008 0.000 2.502 16 M HA 0.201 4.681 4.480 -0.000 0.000 0.243 16 M C 0.801 177.121 176.300 0.033 0.000 1.130 16 M CA -0.256 55.051 55.300 0.012 0.000 1.055 16 M CB -0.660 31.947 32.600 0.012 0.000 1.457 16 M HN -0.207 nan 8.290 nan 0.000 0.488 17 A N 0.788 123.617 122.820 0.015 0.000 2.531 17 A HA 0.077 4.397 4.320 -0.000 0.000 0.236 17 A C -0.667 176.970 177.584 0.089 0.000 1.062 17 A CA 0.169 52.226 52.037 0.032 0.000 0.760 17 A CB -0.320 18.662 19.000 -0.031 0.000 0.995 17 A HN 0.438 nan 8.150 nan 0.000 0.501 18 Y N 2.211 122.505 120.300 -0.010 0.000 2.721 18 Y HA 0.499 5.049 4.550 -0.000 0.000 0.328 18 Y C 0.225 176.128 175.900 0.005 0.000 1.003 18 Y CA -0.708 57.390 58.100 -0.005 0.000 1.275 18 Y CB 0.493 38.963 38.460 0.017 0.000 1.097 18 Y HN 0.734 nan 8.280 nan 0.000 0.514 19 A N 8.427 131.050 122.820 -0.328 0.000 3.355 19 A HA 0.392 4.712 4.320 -0.000 0.000 0.290 19 A C -2.328 175.037 177.584 -0.366 0.000 0.973 19 A CA -1.015 50.844 52.037 -0.296 0.000 0.933 19 A CB 0.223 19.158 19.000 -0.109 0.000 1.138 19 A HN 0.556 nan 8.150 nan 0.000 0.490 20 P HA -0.092 nan 4.420 nan 0.000 0.233 20 P C 0.493 177.422 177.300 -0.619 0.000 1.167 20 P CA 1.114 63.834 63.100 -0.633 0.000 0.770 20 P CB 0.027 31.250 31.700 -0.796 0.000 0.837 21 Y N 0.870 121.076 120.300 -0.157 0.000 2.301 21 Y HA -0.021 4.528 4.550 -0.000 0.000 0.295 21 Y C 2.918 178.770 175.900 -0.081 0.000 1.126 21 Y CA 1.384 59.439 58.100 -0.076 0.000 1.154 21 Y CB -0.784 37.623 38.460 -0.088 0.000 1.075 21 Y HN 0.024 nan 8.280 nan 0.000 0.534 22 S N -0.732 114.971 115.700 0.004 0.000 2.486 22 S HA 0.064 4.534 4.470 -0.000 0.000 0.220 22 S C 0.865 175.492 174.600 0.045 0.000 1.011 22 S CA 0.350 58.556 58.200 0.009 0.000 0.921 22 S CB -0.093 63.111 63.200 0.006 0.000 0.785 22 S HN 0.234 nan 8.310 nan 0.000 0.517 23 K N -0.172 120.229 120.400 0.002 0.000 3.209 23 K HA -0.153 4.167 4.320 -0.000 0.000 0.289 23 K C -0.716 175.934 176.600 0.083 0.000 1.191 23 K CA 0.915 57.202 56.287 0.001 0.000 0.851 23 K CB -2.427 30.074 32.500 0.002 0.000 1.242 23 K HN 0.597 nan 8.250 nan 0.000 0.480 24 F N 1.953 121.860 119.950 -0.071 0.000 2.325 24 F HA 0.297 4.824 4.527 -0.000 0.000 0.369 24 F C -0.000 175.767 175.800 -0.054 0.000 1.095 24 F CA -0.562 57.405 58.000 -0.055 0.000 1.082 24 F CB 0.690 39.658 39.000 -0.053 0.000 1.289 24 F HN -0.028 nan 8.300 nan 0.000 0.462 25 Q N 4.409 123.968 119.800 -0.402 0.000 2.261 25 Q HA 0.626 4.966 4.340 -0.000 0.000 0.252 25 Q C -1.054 174.637 176.000 -0.515 0.000 0.915 25 Q CA -0.805 54.793 55.803 -0.342 0.000 0.915 25 Q CB 2.497 31.113 28.738 -0.204 0.000 1.204 25 Q HN 0.449 nan 8.270 nan 0.000 0.421 26 V N 0.940 120.662 119.914 -0.320 0.000 2.735 26 V HA 0.800 4.920 4.120 -0.000 0.000 0.310 26 V C 0.072 176.082 176.094 -0.141 0.000 1.061 26 V CA -0.794 61.348 62.300 -0.262 0.000 0.913 26 V CB 2.104 33.828 31.823 -0.166 0.000 1.005 26 V HN 0.890 nan 8.190 nan 0.000 0.428 27 G N 1.507 110.237 108.800 -0.117 0.000 2.519 27 G HA2 0.889 4.849 3.960 -0.000 0.000 0.307 27 G HA3 0.889 4.849 3.960 -0.000 0.000 0.307 27 G C -1.117 173.745 174.900 -0.064 0.000 1.266 27 G CA -0.284 44.770 45.100 -0.077 0.000 0.970 27 G HN 1.236 nan 8.290 nan 0.000 0.481 28 A N -0.528 122.261 122.820 -0.052 0.000 2.574 28 A HA 0.958 5.278 4.320 -0.000 0.000 0.297 28 A C -0.720 176.841 177.584 -0.039 0.000 1.062 28 A CA -0.114 51.891 52.037 -0.053 0.000 0.686 28 A CB 1.719 20.676 19.000 -0.072 0.000 1.285 28 A HN 2.266 nan 8.150 nan 0.000 0.403 29 A N 0.945 123.744 122.820 -0.035 0.000 2.375 29 A HA 0.653 4.973 4.320 -0.000 0.000 0.295 29 A C -1.468 176.104 177.584 -0.019 0.000 1.066 29 A CA -0.359 51.669 52.037 -0.015 0.000 0.722 29 A CB 1.019 20.012 19.000 -0.012 0.000 1.206 29 A HN 1.769 nan 8.150 nan 0.000 0.435 30 L N 3.072 124.295 121.223 -0.000 0.000 2.287 30 L HA 0.726 5.066 4.340 -0.000 0.000 0.287 30 L C -1.067 175.856 176.870 0.088 0.000 1.022 30 L CA -0.667 54.157 54.840 -0.026 0.000 0.814 30 L CB 1.315 43.278 42.059 -0.160 0.000 1.217 30 L HN 0.651 nan 8.230 nan 0.000 0.420 31 L N 5.456 126.735 121.223 0.093 0.000 2.272 31 L HA 0.580 4.920 4.340 -0.000 0.000 0.289 31 L C 0.414 177.435 176.870 0.251 0.000 1.032 31 L CA 0.131 55.056 54.840 0.141 0.000 0.810 31 L CB 1.308 43.417 42.059 0.083 0.000 1.205 31 L HN 0.868 nan 8.230 nan 0.000 0.422 32 T N 1.060 115.789 114.554 0.292 0.000 2.816 32 T HA 0.275 4.625 4.350 -0.000 0.000 0.282 32 T C 1.126 175.911 174.700 0.142 0.000 0.993 32 T CA -0.565 61.714 62.100 0.298 0.000 0.994 32 T CB 0.734 69.767 68.868 0.275 0.000 1.025 32 T HN 0.558 nan 8.240 nan 0.000 0.529 33 K N 0.503 120.946 120.400 0.072 0.000 2.147 33 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 33 K C 1.318 177.938 176.600 0.034 0.000 1.049 33 K CA 1.192 57.501 56.287 0.037 0.000 0.936 33 K CB -0.382 32.115 32.500 -0.004 0.000 0.722 33 K HN 0.634 nan 8.250 nan 0.000 0.446 34 D N -0.108 120.314 120.400 0.037 0.000 2.336 34 D HA 0.025 4.664 4.640 -0.000 0.000 0.229 34 D C 0.912 177.231 176.300 0.031 0.000 1.061 34 D CA 0.669 54.687 54.000 0.029 0.000 0.875 34 D CB 0.307 41.123 40.800 0.028 0.000 0.904 34 D HN 0.399 nan 8.370 nan 0.000 0.525 35 G N 1.789 110.615 108.800 0.043 0.000 2.143 35 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.249 35 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.249 35 G C 0.394 175.304 174.900 0.017 0.000 0.981 35 G CA 0.201 45.319 45.100 0.031 0.000 0.665 35 G HN 0.395 nan 8.290 nan 0.000 0.528 36 K N 0.367 120.783 120.400 0.027 0.000 2.174 36 K HA 0.607 4.927 4.320 -0.000 0.000 0.275 36 K C -0.109 176.460 176.600 -0.052 0.000 1.015 36 K CA -0.590 55.670 56.287 -0.044 0.000 0.933 36 K CB 1.183 33.646 32.500 -0.062 0.000 1.025 36 K HN 0.040 nan 8.250 nan 0.000 0.463 37 V N 4.883 124.703 119.914 -0.156 0.000 2.417 37 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 37 V C -1.202 174.747 176.094 -0.243 0.000 1.024 37 V CA -0.753 61.484 62.300 -0.106 0.000 0.861 37 V CB 0.892 32.679 31.823 -0.060 0.000 0.985 37 V HN 0.658 nan 8.190 nan 0.000 0.436 38 Y N 3.740 124.044 120.300 0.008 0.000 2.335 38 Y HA 0.600 5.150 4.550 -0.000 0.000 0.338 38 Y C 0.645 176.528 175.900 -0.028 0.000 0.977 38 Y CA -0.615 57.483 58.100 -0.002 0.000 1.114 38 Y CB 1.562 40.022 38.460 -0.000 0.000 1.182 38 Y HN 0.487 nan 8.280 nan 0.000 0.463 39 R N 1.556 122.116 120.500 0.101 0.000 2.486 39 R HA 0.751 5.091 4.340 -0.000 0.000 0.286 39 R C -0.087 176.238 176.300 0.042 0.000 0.999 39 R CA -0.741 55.386 56.100 0.044 0.000 0.993 39 R CB 1.362 31.672 30.300 0.016 0.000 1.084 39 R HN 0.877 nan 8.270 nan 0.000 0.487 40 G N 0.292 109.094 108.800 0.003 0.000 2.660 40 G HA2 0.591 4.551 3.960 -0.000 0.000 0.294 40 G HA3 0.591 4.551 3.960 -0.000 0.000 0.294 40 G C -1.136 173.752 174.900 -0.021 0.000 1.369 40 G CA -0.549 44.544 45.100 -0.012 0.000 0.912 40 G HN 0.840 nan 8.290 nan 0.000 0.479 41 C N 0.401 119.694 119.300 -0.011 0.000 3.239 41 C HA 0.789 5.249 4.460 -0.000 0.000 0.317 41 C C -0.406 174.588 174.990 0.006 0.000 1.310 41 C CA -1.476 57.535 59.018 -0.013 0.000 1.371 41 C CB 1.381 29.122 27.740 0.000 0.000 1.714 41 C HN 0.935 nan 8.230 nan 0.000 0.473 42 N N 0.941 119.642 118.700 0.001 0.000 2.525 42 N HA 0.505 5.245 4.740 -0.000 0.000 0.271 42 N C -1.009 174.549 175.510 0.080 0.000 1.194 42 N CA -0.162 52.907 53.050 0.030 0.000 0.964 42 N CB 0.737 39.239 38.487 0.024 0.000 1.126 42 N HN 0.871 nan 8.380 nan 0.000 0.452 43 I N 0.522 121.164 120.570 0.120 0.000 2.468 43 I HA 0.191 4.360 4.170 -0.000 0.000 0.284 43 I C 0.134 176.388 176.117 0.227 0.000 1.038 43 I CA -0.574 60.862 61.300 0.227 0.000 1.083 43 I CB 1.491 39.613 38.000 0.203 0.000 1.223 43 I HN 0.420 nan 8.210 nan 0.000 0.443 44 E N 4.840 125.180 120.200 0.233 0.000 2.322 44 E HA 0.398 4.748 4.350 -0.000 0.000 0.257 44 E C -0.571 176.232 176.600 0.339 0.000 1.155 44 E CA -0.785 55.729 56.400 0.190 0.000 0.936 44 E CB 1.460 31.245 29.700 0.141 0.000 1.130 44 E HN 0.435 nan 8.360 nan 0.000 0.465 45 N N -0.859 117.948 118.700 0.179 0.000 2.331 45 N HA 0.171 4.911 4.740 -0.000 0.000 0.280 45 N C -0.230 175.086 175.510 -0.323 0.000 1.155 45 N CA -0.055 53.065 53.050 0.116 0.000 0.822 45 N CB 1.872 40.417 38.487 0.096 0.000 1.619 45 N HN 0.461 nan 8.380 nan 0.000 0.476 46 A N 2.100 124.713 122.820 -0.346 0.000 1.986 46 A HA 0.016 4.336 4.320 -0.000 0.000 0.220 46 A C 0.977 178.410 177.584 -0.253 0.000 1.171 46 A CA 1.801 53.514 52.037 -0.540 0.000 0.640 46 A CB -0.416 18.528 19.000 -0.092 0.000 0.811 46 A HN 0.654 nan 8.150 nan 0.000 0.451 47 A N -0.861 121.900 122.820 -0.098 0.000 2.621 47 A HA 0.548 4.867 4.320 -0.000 0.000 0.329 47 A C 0.566 178.196 177.584 0.077 0.000 1.458 47 A CA -0.638 51.374 52.037 -0.043 0.000 1.052 47 A CB -0.617 18.369 19.000 -0.023 0.000 1.142 47 A HN 0.513 nan 8.150 nan 0.000 0.523 48 Y N 1.520 121.724 120.300 -0.161 0.000 2.172 48 Y HA -0.351 4.199 4.550 -0.000 0.000 0.280 48 Y C 2.677 178.545 175.900 -0.053 0.000 1.209 48 Y CA 1.314 59.346 58.100 -0.113 0.000 1.171 48 Y CB -0.143 38.262 38.460 -0.091 0.000 0.965 48 Y HN 0.631 nan 8.280 nan 0.000 0.520 49 S N -0.173 115.600 115.700 0.122 0.000 2.402 49 S HA -0.232 4.238 4.470 -0.000 0.000 0.233 49 S C 1.541 176.176 174.600 0.058 0.000 1.030 49 S CA 1.426 59.667 58.200 0.068 0.000 1.003 49 S CB -0.267 62.957 63.200 0.039 0.000 0.813 49 S HN 0.322 nan 8.310 nan 0.000 0.477 50 M N 0.725 120.360 119.600 0.059 0.000 2.561 50 M HA 0.171 4.651 4.480 -0.000 0.000 0.238 50 M C 0.305 176.649 176.300 0.072 0.000 1.131 50 M CA -0.455 54.881 55.300 0.060 0.000 1.046 50 M CB -0.757 31.876 32.600 0.055 0.000 1.532 50 M HN 0.173 nan 8.290 nan 0.000 0.497 51 C N 1.454 120.789 119.300 0.059 0.000 2.679 51 C HA 0.196 4.656 4.460 -0.000 0.000 0.417 51 C C 0.924 175.958 174.990 0.074 0.000 1.302 51 C CA -0.663 58.389 59.018 0.058 0.000 1.973 51 C CB -0.780 26.960 27.740 0.000 0.000 2.715 51 C HN 0.462 nan 8.230 nan 0.000 0.628 52 N N 0.151 118.904 118.700 0.090 0.000 2.272 52 N HA 0.549 5.288 4.740 -0.000 0.000 0.305 52 N C -0.939 174.605 175.510 0.056 0.000 1.103 52 N CA -0.384 52.722 53.050 0.093 0.000 0.791 52 N CB 0.914 39.485 38.487 0.140 0.000 1.356 52 N HN 0.734 nan 8.380 nan 0.000 0.486 53 C N 1.306 120.617 119.300 0.019 0.000 2.362 53 C HA 0.630 5.090 4.460 -0.000 0.000 0.363 53 C C 2.120 177.080 174.990 -0.050 0.000 1.220 53 C CA -0.358 58.654 59.018 -0.009 0.000 2.379 53 C CB 0.490 28.218 27.740 -0.019 0.000 2.351 53 C HN 0.912 nan 8.230 nan 0.000 0.582 54 A N 0.969 123.762 122.820 -0.045 0.000 1.883 54 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 54 A C 1.869 179.386 177.584 -0.112 0.000 1.186 54 A CA 1.989 53.988 52.037 -0.064 0.000 0.624 54 A CB -0.599 18.365 19.000 -0.059 0.000 0.822 54 A HN 0.942 nan 8.150 nan 0.000 0.444 55 E N -0.189 119.938 120.200 -0.123 0.000 2.070 55 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 55 E C 2.217 178.643 176.600 -0.290 0.000 1.004 55 E CA 1.678 57.976 56.400 -0.170 0.000 0.805 55 E CB -0.246 29.372 29.700 -0.137 0.000 0.744 55 E HN 0.588 nan 8.360 nan 0.000 0.451 56 R N -0.151 120.127 120.500 -0.369 0.000 2.115 56 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 56 R C 2.309 178.071 176.300 -0.897 0.000 1.100 56 R CA 1.450 57.075 56.100 -0.791 0.000 0.980 56 R CB -0.287 29.561 30.300 -0.754 0.000 0.875 56 R HN 0.146 nan 8.270 nan 0.000 0.445 57 T N 0.893 115.226 114.554 -0.368 0.000 2.746 57 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 57 T C 1.917 176.549 174.700 -0.114 0.000 1.039 57 T CA 1.500 63.523 62.100 -0.128 0.000 1.142 57 T CB -0.182 68.672 68.868 -0.023 0.000 0.866 57 T HN 0.373 nan 8.240 nan 0.000 0.444 58 A N 1.007 123.735 122.820 -0.154 0.000 1.877 58 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 58 A C 2.304 179.767 177.584 -0.202 0.000 1.186 58 A CA 1.178 53.148 52.037 -0.111 0.000 0.620 58 A CB -0.825 18.112 19.000 -0.106 0.000 0.822 58 A HN 0.462 nan 8.150 nan 0.000 0.443 59 L N -1.634 119.397 121.223 -0.320 0.000 2.046 59 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 59 L C 2.560 179.376 176.870 -0.090 0.000 1.077 59 L CA 1.352 55.995 54.840 -0.328 0.000 0.747 59 L CB -0.562 41.275 42.059 -0.371 0.000 0.896 59 L HN 0.476 nan 8.230 nan 0.000 0.432 60 F N 0.149 120.042 119.950 -0.094 0.000 2.134 60 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 60 F C 2.755 178.504 175.800 -0.085 0.000 1.097 60 F CA 0.926 58.889 58.000 -0.061 0.000 1.264 60 F CB -0.197 38.784 39.000 -0.031 0.000 1.001 60 F HN 0.057 nan 8.300 nan 0.000 0.479 61 K N 1.059 121.507 120.400 0.080 0.000 2.026 61 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 61 K C 2.235 178.679 176.600 -0.260 0.000 1.048 61 K CA 1.294 57.574 56.287 -0.011 0.000 0.929 61 K CB -0.302 32.231 32.500 0.055 0.000 0.713 61 K HN 0.177 nan 8.250 nan 0.000 0.439 62 A N 0.795 123.274 122.820 -0.568 0.000 1.845 62 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 62 A C 2.283 179.713 177.584 -0.256 0.000 1.195 62 A CA 1.830 53.309 52.037 -0.931 0.000 0.616 62 A CB -0.868 17.752 19.000 -0.633 0.000 0.832 62 A HN 0.184 nan 8.150 nan 0.000 0.443 63 V N 1.237 121.139 119.914 -0.020 0.000 2.392 63 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 63 V C 2.977 179.085 176.094 0.022 0.000 1.059 63 V CA 2.455 64.795 62.300 0.067 0.000 1.051 63 V CB -1.006 30.899 31.823 0.135 0.000 0.658 63 V HN 0.833 nan 8.190 nan 0.000 0.455 64 S N -0.345 115.361 115.700 0.010 0.000 2.423 64 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 64 S C 1.632 176.243 174.600 0.019 0.000 1.014 64 S CA 1.052 59.260 58.200 0.013 0.000 0.965 64 S CB -0.300 62.911 63.200 0.019 0.000 0.785 64 S HN 0.636 nan 8.310 nan 0.000 0.495 65 E N 0.942 121.150 120.200 0.013 0.000 2.481 65 E HA 0.199 4.549 4.350 -0.000 0.000 0.195 65 E C 1.452 178.089 176.600 0.062 0.000 1.047 65 E CA 0.624 57.064 56.400 0.066 0.000 0.867 65 E CB -0.074 29.721 29.700 0.157 0.000 0.858 65 E HN 0.743 nan 8.360 nan 0.000 0.513 66 G N 1.699 110.518 108.800 0.032 0.000 2.176 66 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.232 66 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.232 66 G C -0.254 174.655 174.900 0.015 0.000 0.986 66 G CA -0.072 45.043 45.100 0.024 0.000 0.643 66 G HN 0.150 nan 8.290 nan 0.000 0.522 67 D N 1.003 121.421 120.400 0.028 0.000 2.313 67 D HA 0.545 5.184 4.640 -0.000 0.000 0.239 67 D C 1.369 177.601 176.300 -0.113 0.000 1.142 67 D CA 0.797 54.806 54.000 0.014 0.000 0.847 67 D CB 1.246 42.158 40.800 0.187 0.000 1.082 67 D HN 0.345 nan 8.370 nan 0.000 0.480 68 T N -0.985 113.375 114.554 -0.324 0.000 3.170 68 T HA 0.150 4.500 4.350 -0.000 0.000 0.288 68 T C 0.135 174.296 174.700 -0.899 0.000 0.992 68 T CA -0.501 61.276 62.100 -0.538 0.000 0.909 68 T CB 0.473 69.221 68.868 -0.200 0.000 1.133 68 T HN 0.043 nan 8.240 nan 0.000 0.530 69 E N 1.539 121.196 120.200 -0.905 0.000 2.145 69 E HA 0.550 4.900 4.350 -0.000 0.000 0.262 69 E C -1.204 175.019 176.600 -0.627 0.000 0.883 69 E CA -0.530 55.500 56.400 -0.615 0.000 0.748 69 E CB 1.260 30.802 29.700 -0.263 0.000 1.140 69 E HN 0.471 nan 8.360 nan 0.000 0.417 70 F N 0.608 120.574 119.950 0.027 0.000 2.575 70 F HA 0.304 4.831 4.527 -0.000 0.000 0.330 70 F C 1.677 177.492 175.800 0.025 0.000 1.056 70 F CA -0.697 57.323 58.000 0.033 0.000 0.964 70 F CB 1.411 40.428 39.000 0.028 0.000 1.258 70 F HN 0.242 nan 8.300 nan 0.000 0.484 71 Q N 0.429 120.370 119.800 0.234 0.000 2.313 71 Q HA 0.393 4.733 4.340 -0.000 0.000 0.263 71 Q C -0.223 175.838 176.000 0.101 0.000 0.820 71 Q CA -0.053 55.827 55.803 0.128 0.000 0.974 71 Q CB 2.056 30.846 28.738 0.087 0.000 1.156 71 Q HN 0.724 nan 8.270 nan 0.000 0.517 72 M N 1.159 120.820 119.600 0.101 0.000 2.471 72 M HA 0.496 4.976 4.480 -0.000 0.000 0.284 72 M C -2.472 173.840 176.300 0.019 0.000 1.203 72 M CA -1.110 54.221 55.300 0.051 0.000 0.915 72 M CB 2.878 35.501 32.600 0.039 0.000 1.734 72 M HN 0.184 nan 8.290 nan 0.000 0.485 73 L N 3.511 124.728 121.223 -0.010 0.000 2.439 73 L HA 0.919 5.259 4.340 -0.000 0.000 0.270 73 L C -1.519 175.332 176.870 -0.032 0.000 0.972 73 L CA -0.008 54.806 54.840 -0.045 0.000 0.836 73 L CB 1.765 43.774 42.059 -0.082 0.000 1.255 73 L HN 0.756 nan 8.230 nan 0.000 0.404 74 A N 4.715 127.516 122.820 -0.031 0.000 2.324 74 A HA 0.884 5.203 4.320 -0.000 0.000 0.330 74 A C -1.218 176.344 177.584 -0.035 0.000 1.165 74 A CA -0.508 51.514 52.037 -0.026 0.000 0.813 74 A CB 1.430 20.419 19.000 -0.019 0.000 1.197 74 A HN 0.588 nan 8.150 nan 0.000 0.484 75 V N 0.639 120.535 119.914 -0.031 0.000 2.709 75 V HA 0.827 4.947 4.120 -0.000 0.000 0.308 75 V C 0.071 176.145 176.094 -0.032 0.000 1.062 75 V CA -0.191 62.087 62.300 -0.036 0.000 0.901 75 V CB 1.520 33.324 31.823 -0.031 0.000 1.003 75 V HN 1.463 nan 8.190 nan 0.000 0.425 76 A N 2.939 125.730 122.820 -0.048 0.000 2.486 76 A HA 1.072 5.392 4.320 -0.000 0.000 0.300 76 A C -0.576 176.949 177.584 -0.098 0.000 1.048 76 A CA -0.025 51.979 52.037 -0.054 0.000 0.696 76 A CB 2.079 21.048 19.000 -0.052 0.000 1.278 76 A HN 1.999 nan 8.150 nan 0.000 0.405 77 A N 0.491 123.252 122.820 -0.098 0.000 2.586 77 A HA 0.657 4.977 4.320 -0.000 0.000 0.290 77 A C -1.254 176.269 177.584 -0.101 0.000 1.086 77 A CA -0.332 51.583 52.037 -0.203 0.000 0.665 77 A CB 1.067 19.912 19.000 -0.258 0.000 1.279 77 A HN 0.726 nan 8.150 nan 0.000 0.423 78 D N 1.741 122.064 120.400 -0.128 0.000 3.085 78 D HA 0.307 4.947 4.640 -0.000 0.000 0.243 78 D C 0.635 177.013 176.300 0.130 0.000 1.232 78 D CA 0.685 54.686 54.000 0.002 0.000 0.913 78 D CB -0.443 40.348 40.800 -0.014 0.000 1.108 78 D HN 0.652 nan 8.370 nan 0.000 0.468 79 T N -2.579 112.061 114.554 0.143 0.000 2.927 79 T HA 0.393 4.743 4.350 -0.000 0.000 0.281 79 T C -1.528 173.218 174.700 0.076 0.000 0.998 79 T CA -1.591 60.602 62.100 0.154 0.000 1.019 79 T CB 1.515 70.484 68.868 0.170 0.000 1.061 79 T HN -0.202 nan 8.240 nan 0.000 0.518 80 P HA 0.092 nan 4.420 nan 0.000 0.215 80 P C 0.823 178.139 177.300 0.026 0.000 1.157 80 P CA 1.155 64.274 63.100 0.031 0.000 0.868 80 P CB -0.221 31.491 31.700 0.021 0.000 0.788 81 G N -1.994 106.822 108.800 0.028 0.000 3.175 81 G HA2 0.508 4.468 3.960 -0.000 0.000 0.255 81 G HA3 0.508 4.468 3.960 -0.000 0.000 0.255 81 G C -2.959 171.957 174.900 0.026 0.000 1.352 81 G CA -1.676 43.437 45.100 0.021 0.000 1.037 81 G HN -0.192 nan 8.290 nan 0.000 0.556 82 P HA 0.134 nan 4.420 nan 0.000 0.265 82 P C 0.241 177.559 177.300 0.030 0.000 1.193 82 P CA -0.204 62.908 63.100 0.019 0.000 0.765 82 P CB 0.952 32.659 31.700 0.012 0.000 0.823 83 V N 3.756 123.693 119.914 0.038 0.000 2.673 83 V HA 0.041 4.160 4.120 -0.000 0.000 0.303 83 V C 0.371 176.492 176.094 0.045 0.000 1.046 83 V CA 0.560 62.898 62.300 0.064 0.000 1.126 83 V CB 0.543 32.413 31.823 0.077 0.000 0.934 83 V HN 0.567 nan 8.190 nan 0.000 0.487 84 S N 7.880 123.608 115.700 0.048 0.000 2.422 84 S HA 0.557 5.027 4.470 -0.000 0.000 0.298 84 S C -2.305 172.312 174.600 0.028 0.000 1.118 84 S CA -1.292 56.924 58.200 0.027 0.000 1.083 84 S CB 0.963 64.173 63.200 0.017 0.000 0.971 84 S HN 0.810 nan 8.310 nan 0.000 0.478 85 P HA 0.131 nan 4.420 nan 0.000 0.268 85 P C -0.021 177.284 177.300 0.008 0.000 1.204 85 P CA -0.470 62.635 63.100 0.009 0.000 0.768 85 P CB 0.027 31.724 31.700 -0.005 0.000 0.842 86 C N 1.220 120.525 119.300 0.009 0.000 2.649 86 C HA 0.430 4.890 4.460 -0.000 0.000 0.377 86 C C 2.252 177.244 174.990 0.003 0.000 1.321 86 C CA 0.355 59.375 59.018 0.004 0.000 2.368 86 C CB -0.290 27.453 27.740 0.005 0.000 2.597 86 C HN 0.781 nan 8.230 nan 0.000 0.678 87 G N 0.942 109.744 108.800 0.003 0.000 2.469 87 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.220 87 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.220 87 G C 1.684 176.591 174.900 0.012 0.000 1.136 87 G CA 1.309 46.413 45.100 0.007 0.000 0.759 87 G HN 1.408 nan 8.290 nan 0.000 0.562 88 A N -0.195 122.632 122.820 0.012 0.000 1.902 88 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 88 A C 2.592 180.186 177.584 0.016 0.000 1.181 88 A CA 1.788 53.838 52.037 0.022 0.000 0.623 88 A CB -0.952 18.065 19.000 0.028 0.000 0.818 88 A HN 0.427 nan 8.150 nan 0.000 0.443 89 C N -0.952 118.346 119.300 -0.004 0.000 2.446 89 C HA -0.037 4.423 4.460 -0.000 0.000 0.277 89 C C 2.863 177.839 174.990 -0.022 0.000 1.275 89 C CA 0.931 59.930 59.018 -0.033 0.000 1.727 89 C CB -1.248 26.465 27.740 -0.046 0.000 2.010 89 C HN 0.596 nan 8.230 nan 0.000 0.486 90 R N 0.407 120.904 120.500 -0.004 0.000 2.096 90 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 90 R C 2.195 178.509 176.300 0.022 0.000 1.127 90 R CA 1.494 57.598 56.100 0.005 0.000 0.968 90 R CB -0.415 29.892 30.300 0.012 0.000 0.861 90 R HN 0.490 nan 8.270 nan 0.000 0.440 91 Q N 0.882 120.702 119.800 0.033 0.000 2.046 91 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 91 Q C 2.001 178.040 176.000 0.065 0.000 0.975 91 Q CA 1.535 57.373 55.803 0.060 0.000 0.836 91 Q CB -0.124 28.654 28.738 0.065 0.000 0.896 91 Q HN 0.112 nan 8.270 nan 0.000 0.428 92 V N 0.310 120.255 119.914 0.052 0.000 2.427 92 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 92 V C 2.213 178.327 176.094 0.033 0.000 1.051 92 V CA 1.618 63.956 62.300 0.062 0.000 1.048 92 V CB -0.466 31.382 31.823 0.041 0.000 0.666 92 V HN 0.387 nan 8.190 nan 0.000 0.456 93 I N 0.964 121.532 120.570 -0.002 0.000 2.179 93 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 93 I C 2.658 178.793 176.117 0.031 0.000 1.088 93 I CA 1.897 63.191 61.300 -0.010 0.000 1.357 93 I CB -0.457 37.526 38.000 -0.028 0.000 1.051 93 I HN 0.489 nan 8.210 nan 0.000 0.409 94 S N -0.037 115.686 115.700 0.039 0.000 2.442 94 S HA -0.230 4.239 4.470 -0.000 0.000 0.236 94 S C 1.765 176.400 174.600 0.058 0.000 1.007 94 S CA 1.516 59.745 58.200 0.048 0.000 0.965 94 S CB -0.235 62.996 63.200 0.051 0.000 0.773 94 S HN 0.540 nan 8.310 nan 0.000 0.504 95 E N 1.353 121.595 120.200 0.069 0.000 2.075 95 E HA 0.175 4.525 4.350 -0.000 0.000 0.190 95 E C 1.808 178.463 176.600 0.092 0.000 0.969 95 E CA 0.672 57.118 56.400 0.077 0.000 0.815 95 E CB -0.314 29.441 29.700 0.090 0.000 0.776 95 E HN 0.574 nan 8.360 nan 0.000 0.457 96 L N 0.137 121.428 121.223 0.114 0.000 2.509 96 L HA 0.214 4.554 4.340 -0.000 0.000 0.222 96 L C 0.133 177.158 176.870 0.258 0.000 1.123 96 L CA -0.296 54.650 54.840 0.176 0.000 0.856 96 L CB 0.329 42.496 42.059 0.181 0.000 0.985 96 L HN 0.168 nan 8.230 nan 0.000 0.456 97 C N 0.186 119.597 119.300 0.184 0.000 2.456 97 C HA 0.448 4.908 4.460 -0.000 0.000 0.325 97 C C 1.028 176.095 174.990 0.128 0.000 1.217 97 C CA -1.118 58.034 59.018 0.224 0.000 1.687 97 C CB 1.372 29.204 27.740 0.154 0.000 2.270 97 C HN 0.380 nan 8.230 nan 0.000 0.499 98 T N 0.916 115.537 114.554 0.111 0.000 2.900 98 T HA 0.128 4.478 4.350 -0.000 0.000 0.307 98 T C 1.005 175.739 174.700 0.056 0.000 1.065 98 T CA -0.323 61.814 62.100 0.061 0.000 1.105 98 T CB 0.576 69.467 68.868 0.038 0.000 0.979 98 T HN 0.610 nan 8.240 nan 0.000 0.544 99 K N 1.341 121.764 120.400 0.039 0.000 2.442 99 K HA -0.113 4.207 4.320 -0.000 0.000 0.199 99 K C 1.590 178.209 176.600 0.032 0.000 1.044 99 K CA 1.166 57.472 56.287 0.033 0.000 0.941 99 K CB -0.367 32.147 32.500 0.023 0.000 0.759 99 K HN 0.875 nan 8.250 nan 0.000 0.472 100 D N -0.192 120.229 120.400 0.034 0.000 2.354 100 D HA -0.041 4.599 4.640 -0.000 0.000 0.209 100 D C 0.554 176.878 176.300 0.040 0.000 1.015 100 D CA -0.147 53.872 54.000 0.032 0.000 0.867 100 D CB -0.152 40.664 40.800 0.026 0.000 0.933 100 D HN -0.229 nan 8.370 nan 0.000 0.520 101 V N 1.882 121.829 119.914 0.056 0.000 2.694 101 V HA -0.051 4.069 4.120 -0.000 0.000 0.306 101 V C 0.944 177.064 176.094 0.045 0.000 1.054 101 V CA 0.081 62.421 62.300 0.068 0.000 1.161 101 V CB 0.618 32.502 31.823 0.101 0.000 0.916 101 V HN 0.090 nan 8.190 nan 0.000 0.490 102 I N 5.048 125.642 120.570 0.040 0.000 2.371 102 I HA 0.271 4.440 4.170 -0.000 0.000 0.290 102 I C -0.200 175.927 176.117 0.016 0.000 1.028 102 I CA -0.244 61.071 61.300 0.025 0.000 1.345 102 I CB 1.392 39.406 38.000 0.023 0.000 1.407 102 I HN 0.275 nan 8.210 nan 0.000 0.501 103 V N 7.529 127.448 119.914 0.009 0.000 2.347 103 V HA 0.285 4.405 4.120 -0.000 0.000 0.280 103 V C 0.022 176.115 176.094 -0.001 0.000 1.021 103 V CA -0.659 61.640 62.300 -0.001 0.000 0.847 103 V CB 1.595 33.416 31.823 -0.004 0.000 0.990 103 V HN 0.385 nan 8.190 nan 0.000 0.444 104 V N 7.073 126.984 119.914 -0.005 0.000 2.347 104 V HA 0.469 4.589 4.120 -0.000 0.000 0.280 104 V C -0.135 175.954 176.094 -0.007 0.000 1.021 104 V CA -0.373 61.925 62.300 -0.004 0.000 0.847 104 V CB 1.371 33.192 31.823 -0.003 0.000 0.990 104 V HN 0.639 nan 8.190 nan 0.000 0.444 105 L N 4.616 125.837 121.223 -0.003 0.000 2.322 105 L HA 0.821 5.160 4.340 -0.000 0.000 0.281 105 L C 0.054 176.924 176.870 -0.001 0.000 1.014 105 L CA -0.025 54.814 54.840 -0.002 0.000 0.815 105 L CB 2.012 44.073 42.059 0.003 0.000 1.247 105 L HN 0.677 nan 8.230 nan 0.000 0.421 106 T N 0.700 115.252 114.554 -0.002 0.000 2.792 106 T HA 0.483 4.833 4.350 -0.000 0.000 0.303 106 T C -1.059 173.640 174.700 -0.002 0.000 1.310 106 T CA -0.606 61.493 62.100 -0.002 0.000 1.007 106 T CB 1.799 70.662 68.868 -0.007 0.000 1.335 106 T HN 0.814 nan 8.240 nan 0.000 0.504 107 N N 0.807 119.506 118.700 -0.001 0.000 3.178 107 N HA 0.430 5.170 4.740 -0.000 0.000 0.352 107 N C 0.210 175.712 175.510 -0.013 0.000 1.423 107 N CA -0.729 52.320 53.050 -0.001 0.000 0.698 107 N CB -0.140 38.356 38.487 0.015 0.000 1.400 107 N HN 0.505 nan 8.380 nan 0.000 0.586 108 L N -0.721 120.495 121.223 -0.012 0.000 2.741 108 L HA 0.335 4.675 4.340 -0.000 0.000 0.237 108 L C 0.306 177.171 176.870 -0.009 0.000 1.178 108 L CA 0.253 55.083 54.840 -0.017 0.000 0.973 108 L CB -0.243 41.802 42.059 -0.023 0.000 1.255 108 L HN 0.436 nan 8.230 nan 0.000 0.498 109 Q N -0.380 119.418 119.800 -0.004 0.000 2.089 109 Q HA 0.269 4.609 4.340 -0.000 0.000 0.248 109 Q C 1.077 177.076 176.000 -0.001 0.000 0.828 109 Q CA 0.313 56.115 55.803 -0.001 0.000 1.102 109 Q CB 1.541 30.281 28.738 0.002 0.000 1.221 109 Q HN 0.408 nan 8.270 nan 0.000 0.455 110 G N 0.816 109.614 108.800 -0.003 0.000 2.179 110 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 110 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 110 G C 0.139 175.039 174.900 -0.000 0.000 0.977 110 G CA -0.183 44.915 45.100 -0.002 0.000 0.641 110 G HN 0.231 nan 8.290 nan 0.000 0.533 111 Q N 0.073 119.874 119.800 0.002 0.000 2.313 111 Q HA 0.585 4.925 4.340 -0.000 0.000 0.266 111 Q C 0.500 176.502 176.000 0.003 0.000 0.989 111 Q CA 0.484 56.290 55.803 0.004 0.000 0.890 111 Q CB 1.038 29.780 28.738 0.007 0.000 1.200 111 Q HN 0.605 nan 8.270 nan 0.000 0.396 112 I N 2.029 122.601 120.570 0.003 0.000 2.512 112 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 112 I C -0.249 175.870 176.117 0.003 0.000 1.069 112 I CA -0.608 60.693 61.300 0.002 0.000 1.056 112 I CB 2.065 40.066 38.000 0.001 0.000 1.229 112 I HN 0.305 nan 8.210 nan 0.000 0.429 113 K N 6.225 126.627 120.400 0.004 0.000 2.426 113 K HA 0.457 4.777 4.320 -0.000 0.000 0.254 113 K C -1.170 175.433 176.600 0.004 0.000 0.936 113 K CA -0.500 55.790 56.287 0.005 0.000 0.801 113 K CB 2.166 34.669 32.500 0.006 0.000 1.139 113 K HN 0.637 nan 8.250 nan 0.000 0.424 114 E N 5.956 126.159 120.200 0.005 0.000 2.199 114 E HA 0.432 4.782 4.350 -0.000 0.000 0.269 114 E C -1.010 175.594 176.600 0.007 0.000 0.899 114 E CA -0.729 55.675 56.400 0.005 0.000 0.772 114 E CB 1.142 30.846 29.700 0.006 0.000 1.155 114 E HN 0.655 nan 8.360 nan 0.000 0.408 115 M N 0.840 120.445 119.600 0.007 0.000 2.644 115 M HA 0.429 4.909 4.480 -0.000 0.000 0.273 115 M C -0.663 175.644 176.300 0.011 0.000 1.253 115 M CA -0.947 54.358 55.300 0.009 0.000 0.852 115 M CB 1.690 34.295 32.600 0.008 0.000 1.708 115 M HN 0.408 nan 8.290 nan 0.000 0.471 116 T N -1.098 113.464 114.554 0.013 0.000 2.847 116 T HA 0.458 4.808 4.350 -0.000 0.000 0.279 116 T C 1.036 175.746 174.700 0.018 0.000 0.984 116 T CA -0.719 61.392 62.100 0.017 0.000 0.988 116 T CB 1.428 70.307 68.868 0.018 0.000 1.040 116 T HN 0.500 nan 8.240 nan 0.000 0.528 117 V N 0.872 120.800 119.914 0.023 0.000 2.332 117 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 117 V C 2.891 178.999 176.094 0.023 0.000 1.055 117 V CA 2.395 64.709 62.300 0.024 0.000 1.038 117 V CB -1.084 30.759 31.823 0.034 0.000 0.651 117 V HN 1.022 nan 8.190 nan 0.000 0.450 118 E N 0.797 121.011 120.200 0.022 0.000 2.077 118 E HA -0.236 4.113 4.350 -0.000 0.000 0.193 118 E C 2.085 178.696 176.600 0.019 0.000 0.989 118 E CA 1.805 58.218 56.400 0.021 0.000 0.800 118 E CB -0.272 29.439 29.700 0.018 0.000 0.746 118 E HN 0.700 nan 8.360 nan 0.000 0.452 119 E N -0.432 119.778 120.200 0.017 0.000 2.204 119 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 119 E C 1.954 178.563 176.600 0.014 0.000 0.989 119 E CA 0.651 57.060 56.400 0.014 0.000 0.824 119 E CB -0.129 29.579 29.700 0.013 0.000 0.756 119 E HN 0.196 nan 8.360 nan 0.000 0.477 120 L N 0.360 121.592 121.223 0.015 0.000 2.083 120 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 120 L C 0.642 177.522 176.870 0.017 0.000 1.083 120 L CA 1.405 56.253 54.840 0.013 0.000 0.752 120 L CB 0.239 42.304 42.059 0.010 0.000 0.899 120 L HN 0.078 nan 8.230 nan 0.000 0.433 121 L N 0.202 121.438 121.223 0.022 0.000 2.440 121 L HA 0.473 4.813 4.340 -0.000 0.000 0.261 121 L C -2.594 174.294 176.870 0.031 0.000 1.382 121 L CA -1.462 53.394 54.840 0.028 0.000 0.871 121 L CB 0.656 42.736 42.059 0.034 0.000 1.052 121 L HN -0.132 nan 8.230 nan 0.000 0.509 122 P HA 0.311 nan 4.420 nan 0.000 0.263 122 P C 0.781 178.100 177.300 0.031 0.000 1.195 122 P CA 1.017 64.132 63.100 0.025 0.000 0.762 122 P CB 0.678 32.390 31.700 0.020 0.000 0.799 123 G N 2.574 111.391 108.800 0.029 0.000 2.221 123 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.265 123 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.265 123 G C 0.484 175.414 174.900 0.051 0.000 1.041 123 G CA -0.128 44.991 45.100 0.032 0.000 0.807 123 G HN 0.824 nan 8.290 nan 0.000 0.502 124 A N -0.494 122.359 122.820 0.054 0.000 2.555 124 A HA 0.455 4.775 4.320 -0.000 0.000 0.233 124 A C 0.468 178.120 177.584 0.112 0.000 1.060 124 A CA 0.245 52.335 52.037 0.088 0.000 0.759 124 A CB 0.179 19.223 19.000 0.074 0.000 0.995 124 A HN 1.500 nan 8.150 nan 0.000 0.506 125 F N 3.005 122.963 119.950 0.014 0.000 2.578 125 F HA 0.374 4.901 4.527 -0.000 0.000 0.376 125 F C 0.919 176.730 175.800 0.018 0.000 1.085 125 F CA 1.207 59.216 58.000 0.014 0.000 1.260 125 F CB 0.448 39.455 39.000 0.012 0.000 1.095 125 F HN 0.745 nan 8.300 nan 0.000 0.573 126 S N 2.150 117.524 115.700 -0.543 0.000 2.732 126 S HA 0.370 4.840 4.470 -0.000 0.000 0.293 126 S C 0.625 174.970 174.600 -0.425 0.000 1.159 126 S CA -0.160 57.848 58.200 -0.320 0.000 0.847 126 S CB 0.983 64.090 63.200 -0.155 0.000 1.169 126 S HN 0.760 nan 8.310 nan 0.000 0.501 127 S N 0.279 115.866 115.700 -0.189 0.000 2.399 127 S HA -0.138 4.331 4.470 -0.000 0.000 0.231 127 S C 1.277 175.797 174.600 -0.133 0.000 1.022 127 S CA 1.510 59.633 58.200 -0.128 0.000 0.983 127 S CB -0.918 62.256 63.200 -0.043 0.000 0.803 127 S HN 0.723 nan 8.310 nan 0.000 0.480 128 E N 1.790 121.910 120.200 -0.134 0.000 2.209 128 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 128 E C 1.513 178.041 176.600 -0.120 0.000 0.993 128 E CA 1.332 57.676 56.400 -0.093 0.000 0.819 128 E CB -0.315 29.338 29.700 -0.079 0.000 0.745 128 E HN 0.609 nan 8.360 nan 0.000 0.477 129 D N -0.429 119.814 120.400 -0.262 0.000 2.234 129 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 129 D C 1.737 177.932 176.300 -0.174 0.000 0.962 129 D CA 0.573 54.408 54.000 -0.275 0.000 0.855 129 D CB 0.078 40.527 40.800 -0.585 0.000 0.951 129 D HN 0.241 nan 8.370 nan 0.000 0.500 130 L N -1.279 119.842 121.223 -0.170 0.000 2.270 130 L HA 0.093 4.433 4.340 -0.000 0.000 0.210 130 L C 0.892 177.725 176.870 -0.062 0.000 1.104 130 L CA 0.791 55.583 54.840 -0.081 0.000 0.804 130 L CB 0.006 42.048 42.059 -0.029 0.000 0.937 130 L HN 0.098 nan 8.230 nan 0.000 0.450 131 H N 0.000 119.041 119.070 -0.048 0.000 2.539 131 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 131 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 131 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496