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 1qve_1_B DATA FIRST_RESID 25 DATA SEQUENCE ISEFARAQLS EAMTLASGLK TKVSDIFSQD GScPANTAAT AGIEKDTDIN DATA SEQUENCE GKYVAKVTTG GTAAASGGcT IVATMKASDV ATPLRGKTLT LTLGNADKGS DATA SEQUENCE YTWAcTSNAD NKYLPKTcQT ATTTT 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 25 I HA 0.000 nan 4.170 nan 0.000 0.288 25 I C 0.000 176.106 176.117 -0.018 0.000 1.063 25 I CA 0.000 61.245 61.300 -0.092 0.000 1.566 25 I CB 0.000 37.889 38.000 -0.186 0.000 1.214 26 S N 0.662 116.393 115.700 0.051 0.000 2.603 26 S HA 0.233 4.702 4.470 -0.002 0.000 0.268 26 S C 0.939 175.514 174.600 -0.042 0.000 1.317 26 S CA 0.268 58.506 58.200 0.064 0.000 1.012 26 S CB 1.221 64.561 63.200 0.234 0.000 0.926 26 S HN 0.934 nan 8.310 nan 0.000 0.539 27 E N 1.077 121.147 120.200 -0.216 0.000 2.153 27 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 27 E C 1.140 177.474 176.600 -0.443 0.000 0.988 27 E CA 1.217 57.384 56.400 -0.389 0.000 0.811 27 E CB -0.651 28.704 29.700 -0.575 0.000 0.746 27 E HN 0.765 nan 8.360 nan 0.000 0.466 28 F N 1.899 121.829 119.950 -0.033 0.000 2.163 28 F HA 0.056 4.582 4.527 -0.001 0.000 0.297 28 F C 2.788 178.507 175.800 -0.136 0.000 1.094 28 F CA 0.827 58.781 58.000 -0.078 0.000 1.290 28 F CB -0.473 38.497 39.000 -0.050 0.000 1.017 28 F HN 0.100 nan 8.300 nan 0.000 0.483 29 A N 0.532 123.413 122.820 0.102 0.000 1.902 29 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 29 A C 2.280 179.862 177.584 -0.003 0.000 1.181 29 A CA 1.471 53.542 52.037 0.057 0.000 0.623 29 A CB -0.682 18.446 19.000 0.213 0.000 0.818 29 A HN 0.297 nan 8.150 nan 0.000 0.443 30 R N -0.625 119.860 120.500 -0.024 0.000 2.081 30 R HA -0.106 4.233 4.340 -0.002 0.000 0.235 30 R C 2.470 178.726 176.300 -0.073 0.000 1.131 30 R CA 1.233 57.306 56.100 -0.044 0.000 0.960 30 R CB -0.458 29.805 30.300 -0.061 0.000 0.856 30 R HN 0.522 nan 8.270 nan 0.000 0.436 31 A N 1.033 123.785 122.820 -0.115 0.000 1.933 31 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 31 A C 2.035 179.505 177.584 -0.189 0.000 1.175 31 A CA 1.220 53.193 52.037 -0.106 0.000 0.628 31 A CB -0.300 18.654 19.000 -0.078 0.000 0.814 31 A HN 0.332 nan 8.150 nan 0.000 0.444 32 Q N -0.812 118.747 119.800 -0.400 0.000 2.016 32 Q HA -0.058 4.281 4.340 -0.002 0.000 0.200 32 Q C 2.132 178.055 176.000 -0.128 0.000 0.978 32 Q CA 1.237 56.725 55.803 -0.524 0.000 0.833 32 Q CB -0.283 28.128 28.738 -0.545 0.000 0.895 32 Q HN 0.555 nan 8.270 nan 0.000 0.427 33 L N 0.544 121.722 121.223 -0.076 0.000 2.083 33 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 33 L C 1.939 178.811 176.870 0.003 0.000 1.083 33 L CA 1.669 56.501 54.840 -0.013 0.000 0.752 33 L CB -0.669 41.396 42.059 0.011 0.000 0.899 33 L HN 0.196 nan 8.230 nan 0.000 0.433 34 S N -0.210 115.488 115.700 -0.003 0.000 2.382 34 S HA -0.227 4.242 4.470 -0.002 0.000 0.228 34 S C 1.748 176.370 174.600 0.036 0.000 1.027 34 S CA 1.414 59.621 58.200 0.011 0.000 0.991 34 S CB -0.107 63.096 63.200 0.004 0.000 0.823 34 S HN 0.496 nan 8.310 nan 0.000 0.469 35 E N 1.064 121.313 120.200 0.082 0.000 2.077 35 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 35 E C 2.163 178.804 176.600 0.068 0.000 0.989 35 E CA 0.945 57.415 56.400 0.118 0.000 0.800 35 E CB -0.211 29.653 29.700 0.274 0.000 0.746 35 E HN 0.487 nan 8.360 nan 0.000 0.452 36 A N 0.982 123.838 122.820 0.060 0.000 1.883 36 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 36 A C 2.144 179.729 177.584 0.002 0.000 1.186 36 A CA 1.921 53.976 52.037 0.029 0.000 0.624 36 A CB -0.632 18.383 19.000 0.025 0.000 0.822 36 A HN 0.403 nan 8.150 nan 0.000 0.444 37 M N -0.053 119.546 119.600 -0.000 0.000 2.149 37 M HA -0.118 4.361 4.480 -0.002 0.000 0.261 37 M C 1.959 178.237 176.300 -0.038 0.000 1.064 37 M CA 2.524 57.812 55.300 -0.020 0.000 1.102 37 M CB -0.961 31.633 32.600 -0.010 0.000 1.369 37 M HN 0.362 nan 8.290 nan 0.000 0.408 38 T N 0.616 115.158 114.554 -0.020 0.000 2.737 38 T HA -0.045 4.304 4.350 -0.002 0.000 0.265 38 T C 1.776 176.449 174.700 -0.046 0.000 1.038 38 T CA 1.661 63.743 62.100 -0.029 0.000 1.144 38 T CB -0.325 68.540 68.868 -0.006 0.000 0.866 38 T HN 0.390 nan 8.240 nan 0.000 0.434 39 L N 0.707 121.910 121.223 -0.032 0.000 2.056 39 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 39 L C 3.025 179.852 176.870 -0.072 0.000 1.078 39 L CA 1.153 55.968 54.840 -0.041 0.000 0.749 39 L CB -0.631 41.416 42.059 -0.021 0.000 0.901 39 L HN 0.229 nan 8.230 nan 0.000 0.433 40 A N -0.629 122.143 122.820 -0.080 0.000 1.902 40 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 40 A C 2.484 179.939 177.584 -0.215 0.000 1.181 40 A CA 2.052 54.014 52.037 -0.126 0.000 0.623 40 A CB -0.631 18.307 19.000 -0.103 0.000 0.818 40 A HN 0.365 nan 8.150 nan 0.000 0.443 41 S N -0.349 115.230 115.700 -0.201 0.000 2.419 41 S HA -0.052 4.417 4.470 -0.002 0.000 0.233 41 S C 1.914 176.373 174.600 -0.234 0.000 1.016 41 S CA 0.896 58.937 58.200 -0.266 0.000 0.974 41 S CB -0.498 62.597 63.200 -0.175 0.000 0.786 41 S HN 0.783 nan 8.310 nan 0.000 0.492 42 G N 0.762 109.469 108.800 -0.155 0.000 2.559 42 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.216 42 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.216 42 G C 1.012 175.837 174.900 -0.125 0.000 1.126 42 G CA 0.325 45.356 45.100 -0.115 0.000 0.778 42 G HN 0.478 nan 8.290 nan 0.000 0.543 43 L N -0.931 120.185 121.223 -0.178 0.000 2.640 43 L HA 0.232 4.571 4.340 -0.002 0.000 0.230 43 L C 2.420 179.154 176.870 -0.227 0.000 1.123 43 L CA -0.088 54.656 54.840 -0.161 0.000 0.900 43 L CB 0.123 42.103 42.059 -0.132 0.000 1.146 43 L HN 0.100 nan 8.230 nan 0.000 0.484 44 K N 0.232 120.388 120.400 -0.406 0.000 2.020 44 K HA -0.165 4.154 4.320 -0.002 0.000 0.212 44 K C 2.002 178.568 176.600 -0.056 0.000 1.050 44 K CA 2.072 58.020 56.287 -0.564 0.000 0.929 44 K CB -0.256 31.760 32.500 -0.808 0.000 0.714 44 K HN 0.189 nan 8.250 nan 0.000 0.443 45 T N 1.189 115.727 114.554 -0.028 0.000 2.746 45 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 45 T C 1.704 176.437 174.700 0.055 0.000 1.039 45 T CA 1.374 63.511 62.100 0.062 0.000 1.142 45 T CB -0.072 68.829 68.868 0.055 0.000 0.866 45 T HN 0.221 nan 8.240 nan 0.000 0.444 46 K N 0.456 120.868 120.400 0.021 0.000 2.057 46 K HA -0.022 4.297 4.320 -0.002 0.000 0.207 46 K C 2.323 178.953 176.600 0.050 0.000 1.049 46 K CA 0.883 57.187 56.287 0.029 0.000 0.931 46 K CB -0.384 32.120 32.500 0.007 0.000 0.714 46 K HN 0.109 nan 8.250 nan 0.000 0.440 47 V N 1.461 121.413 119.914 0.063 0.000 2.307 47 V HA -0.253 3.865 4.120 -0.002 0.000 0.245 47 V C 2.404 178.568 176.094 0.117 0.000 1.045 47 V CA 2.197 64.566 62.300 0.114 0.000 1.024 47 V CB -0.481 31.448 31.823 0.177 0.000 0.651 47 V HN 0.448 nan 8.190 nan 0.000 0.449 48 S N 0.229 115.976 115.700 0.078 0.000 2.399 48 S HA -0.268 4.201 4.470 -0.002 0.000 0.231 48 S C 1.729 176.310 174.600 -0.032 0.000 1.022 48 S CA 1.785 59.867 58.200 -0.197 0.000 0.983 48 S CB -0.566 62.196 63.200 -0.730 0.000 0.803 48 S HN 0.686 nan 8.310 nan 0.000 0.480 49 D N 1.533 121.967 120.400 0.057 0.000 2.117 49 D HA -0.029 4.610 4.640 -0.002 0.000 0.198 49 D C 1.723 178.078 176.300 0.092 0.000 0.982 49 D CA 1.303 55.365 54.000 0.104 0.000 0.828 49 D CB -0.371 40.481 40.800 0.088 0.000 0.967 49 D HN 0.520 nan 8.370 nan 0.000 0.464 50 I N -0.336 120.285 120.570 0.086 0.000 2.252 50 I HA -0.132 4.037 4.170 -0.002 0.000 0.245 50 I C 2.027 178.193 176.117 0.082 0.000 1.102 50 I CA 0.618 61.962 61.300 0.072 0.000 1.385 50 I CB -0.355 37.686 38.000 0.069 0.000 1.064 50 I HN 0.064 nan 8.210 nan 0.000 0.414 51 F N 1.285 121.229 119.950 -0.010 0.000 2.126 51 F HA -0.272 4.253 4.527 -0.002 0.000 0.299 51 F C 2.527 178.336 175.800 0.014 0.000 1.096 51 F CA 1.907 59.898 58.000 -0.014 0.000 1.255 51 F CB -0.139 38.825 39.000 -0.059 0.000 0.997 51 F HN -0.073 nan 8.300 nan 0.000 0.479 52 S N -0.294 115.428 115.700 0.035 0.000 2.414 52 S HA -0.112 4.357 4.470 -0.002 0.000 0.227 52 S C 1.802 176.367 174.600 -0.059 0.000 1.022 52 S CA 0.807 59.001 58.200 -0.010 0.000 0.958 52 S CB -0.143 63.190 63.200 0.221 0.000 0.797 52 S HN 0.461 nan 8.310 nan 0.000 0.493 53 Q N 0.765 120.550 119.800 -0.024 0.000 2.165 53 Q HA 0.084 4.423 4.340 -0.002 0.000 0.197 53 Q C 1.648 177.615 176.000 -0.054 0.000 0.952 53 Q CA 0.856 56.645 55.803 -0.023 0.000 0.848 53 Q CB -0.313 28.430 28.738 0.009 0.000 0.931 53 Q HN 0.543 nan 8.270 nan 0.000 0.470 54 D N -0.893 119.468 120.400 -0.065 0.000 2.277 54 D HA -0.030 4.609 4.640 -0.002 0.000 0.209 54 D C 0.925 177.154 176.300 -0.118 0.000 0.970 54 D CA 1.174 55.136 54.000 -0.064 0.000 0.874 54 D CB 0.676 41.459 40.800 -0.028 0.000 0.982 54 D HN 0.344 nan 8.370 nan 0.000 0.504 55 G N 0.364 109.026 108.800 -0.230 0.000 2.217 55 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.246 55 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.246 55 G C 0.321 175.073 174.900 -0.245 0.000 0.990 55 G CA 0.530 45.420 45.100 -0.351 0.000 0.627 55 G HN 0.442 nan 8.290 nan 0.000 0.522 56 S N -1.062 114.591 115.700 -0.078 0.000 2.677 56 S HA 0.650 5.118 4.470 -0.002 0.000 0.304 56 S C 0.142 174.829 174.600 0.145 0.000 1.108 56 S CA -0.264 57.968 58.200 0.055 0.000 0.944 56 S CB 2.012 65.231 63.200 0.032 0.000 1.127 56 S HN 0.631 nan 8.310 nan 0.000 0.511 57 c N 4.059 122.757 118.600 0.163 0.000 2.514 57 c HA 0.474 5.043 4.570 -0.002 0.000 0.392 57 c C -1.813 172.331 174.090 0.090 0.000 1.294 57 c CA -1.186 55.230 56.329 0.145 0.000 1.957 57 c CB -0.372 42.204 42.510 0.110 0.000 2.541 57 c HN 0.593 nan 8.230 nan 0.000 0.569 58 P HA 0.429 nan 4.420 nan 0.000 0.275 58 P C -0.979 176.349 177.300 0.046 0.000 1.228 58 P CA 0.069 63.203 63.100 0.056 0.000 0.786 58 P CB 0.940 32.673 31.700 0.054 0.000 0.927 59 A N 2.676 125.517 122.820 0.034 0.000 2.343 59 A HA 0.436 4.755 4.320 -0.002 0.000 0.308 59 A C 0.326 177.922 177.584 0.020 0.000 1.092 59 A CA -0.627 51.426 52.037 0.027 0.000 0.751 59 A CB 0.577 19.592 19.000 0.025 0.000 1.203 59 A HN 0.638 nan 8.150 nan 0.000 0.452 60 N N 1.766 120.476 118.700 0.016 0.000 2.458 60 N HA -0.019 4.720 4.740 -0.002 0.000 0.274 60 N C 0.720 176.235 175.510 0.008 0.000 1.242 60 N CA 0.380 53.436 53.050 0.011 0.000 0.904 60 N CB -0.369 38.122 38.487 0.008 0.000 1.206 60 N HN 0.520 nan 8.380 nan 0.000 0.510 61 T N -2.897 111.662 114.554 0.009 0.000 2.759 61 T HA 0.046 4.395 4.350 -0.002 0.000 0.269 61 T C 0.915 175.618 174.700 0.005 0.000 1.042 61 T CA 1.043 63.147 62.100 0.007 0.000 1.140 61 T CB -0.111 68.761 68.868 0.008 0.000 0.864 61 T HN 0.408 nan 8.240 nan 0.000 0.455 62 A N 0.773 123.596 122.820 0.006 0.000 2.354 62 A HA 0.840 5.159 4.320 -0.002 0.000 0.321 62 A C 0.323 177.910 177.584 0.005 0.000 1.125 62 A CA -0.628 51.412 52.037 0.004 0.000 0.799 62 A CB 0.928 19.930 19.000 0.004 0.000 1.293 62 A HN 0.758 nan 8.150 nan 0.000 0.452 63 A N 0.488 123.310 122.820 0.003 0.000 2.587 63 A HA 0.480 4.799 4.320 -0.002 0.000 0.235 63 A C 0.567 178.154 177.584 0.005 0.000 1.044 63 A CA 1.296 53.335 52.037 0.003 0.000 0.754 63 A CB -0.283 18.718 19.000 0.001 0.000 0.968 63 A HN 1.403 nan 8.150 nan 0.000 0.509 64 T N 0.357 114.915 114.554 0.007 0.000 2.887 64 T HA 0.606 4.955 4.350 -0.002 0.000 0.292 64 T C -0.008 174.698 174.700 0.010 0.000 1.087 64 T CA 0.096 62.202 62.100 0.009 0.000 1.009 64 T CB 1.163 70.039 68.868 0.013 0.000 1.203 64 T HN 1.724 nan 8.240 nan 0.000 0.518 65 A N 0.877 123.704 122.820 0.011 0.000 2.537 65 A HA 0.499 4.818 4.320 -0.002 0.000 0.260 65 A C 1.560 179.151 177.584 0.013 0.000 1.082 65 A CA 0.806 52.849 52.037 0.011 0.000 0.765 65 A CB -1.431 17.576 19.000 0.011 0.000 1.019 65 A HN 2.015 nan 8.150 nan 0.000 0.507 66 G N 1.601 110.408 108.800 0.011 0.000 2.213 66 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.236 66 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.236 66 G C 0.040 174.944 174.900 0.008 0.000 0.991 66 G CA 0.218 45.324 45.100 0.011 0.000 0.629 66 G HN 1.022 nan 8.290 nan 0.000 0.517 67 I N 0.987 121.561 120.570 0.006 0.000 2.607 67 I HA 0.351 4.520 4.170 -0.002 0.000 0.290 67 I C 0.009 176.126 176.117 0.000 0.000 1.129 67 I CA -0.927 60.374 61.300 0.002 0.000 1.042 67 I CB 2.016 40.020 38.000 0.006 0.000 1.242 67 I HN 0.056 nan 8.210 nan 0.000 0.421 68 E N 4.196 124.394 120.200 -0.004 0.000 2.408 68 E HA 0.096 4.445 4.350 -0.002 0.000 0.259 68 E C -0.138 176.460 176.600 -0.003 0.000 1.110 68 E CA -0.451 55.946 56.400 -0.005 0.000 0.929 68 E CB 0.872 30.567 29.700 -0.008 0.000 0.971 68 E HN 0.355 nan 8.360 nan 0.000 0.438 69 K N 1.846 122.245 120.400 -0.003 0.000 2.527 69 K HA -0.122 4.197 4.320 -0.002 0.000 0.278 69 K C 0.726 177.324 176.600 -0.004 0.000 0.981 69 K CA 0.121 56.407 56.287 -0.002 0.000 1.009 69 K CB 0.469 32.967 32.500 -0.002 0.000 0.895 69 K HN 0.498 nan 8.250 nan 0.000 0.493 70 D N 2.257 122.656 120.400 -0.002 0.000 2.133 70 D HA -0.215 4.424 4.640 -0.002 0.000 0.195 70 D C 1.265 177.562 176.300 -0.005 0.000 0.997 70 D CA 2.352 56.350 54.000 -0.003 0.000 0.840 70 D CB -0.787 40.013 40.800 -0.000 0.000 0.947 70 D HN 0.714 nan 8.370 nan 0.000 0.452 71 T N -3.170 111.381 114.554 -0.004 0.000 3.118 71 T HA -0.024 4.324 4.350 -0.002 0.000 0.260 71 T C 0.998 175.693 174.700 -0.008 0.000 1.139 71 T CA 0.626 62.723 62.100 -0.005 0.000 1.085 71 T CB -0.024 68.841 68.868 -0.004 0.000 0.934 71 T HN -0.038 nan 8.240 nan 0.000 0.518 72 D N 0.992 121.386 120.400 -0.009 0.000 2.339 72 D HA 0.233 4.872 4.640 -0.002 0.000 0.217 72 D C 0.266 176.558 176.300 -0.014 0.000 1.050 72 D CA 0.147 54.140 54.000 -0.011 0.000 0.856 72 D CB 0.193 40.988 40.800 -0.009 0.000 0.922 72 D HN 0.502 nan 8.370 nan 0.000 0.518 73 I N 2.302 122.864 120.570 -0.014 0.000 2.347 73 I HA 0.168 4.337 4.170 -0.002 0.000 0.283 73 I C -0.291 175.816 176.117 -0.016 0.000 1.058 73 I CA -0.587 60.702 61.300 -0.017 0.000 1.202 73 I CB 0.190 38.179 38.000 -0.019 0.000 1.386 73 I HN -0.151 nan 8.210 nan 0.000 0.475 74 N N 3.988 122.676 118.700 -0.019 0.000 2.853 74 N HA 0.885 5.624 4.740 -0.002 0.000 0.258 74 N C -0.602 174.889 175.510 -0.031 0.000 1.444 74 N CA -0.744 52.294 53.050 -0.020 0.000 0.837 74 N CB 1.726 40.201 38.487 -0.020 0.000 1.489 74 N HN 0.373 nan 8.380 nan 0.000 0.529 75 G N -0.946 107.829 108.800 -0.042 0.000 2.731 75 G HA2 0.282 4.241 3.960 -0.002 0.000 0.309 75 G HA3 0.282 4.241 3.960 -0.002 0.000 0.309 75 G C -0.451 174.360 174.900 -0.148 0.000 1.273 75 G CA -0.780 44.272 45.100 -0.080 0.000 0.798 75 G HN 0.460 nan 8.290 nan 0.000 0.509 76 K N -1.026 119.191 120.400 -0.305 0.000 2.152 76 K HA -0.048 4.271 4.320 -0.002 0.000 0.206 76 K C 1.252 177.563 176.600 -0.483 0.000 1.048 76 K CA 1.797 57.761 56.287 -0.539 0.000 0.933 76 K CB -0.114 31.785 32.500 -1.001 0.000 0.721 76 K HN 0.452 nan 8.250 nan 0.000 0.447 77 Y N -1.008 119.294 120.300 0.003 0.000 2.432 77 Y HA 0.223 4.772 4.550 -0.002 0.000 0.252 77 Y C 0.162 176.060 175.900 -0.004 0.000 1.097 77 Y CA -0.626 57.475 58.100 0.002 0.000 1.250 77 Y CB 0.873 39.339 38.460 0.011 0.000 1.245 77 Y HN -0.307 nan 8.280 nan 0.000 0.522 78 V N 0.415 120.390 119.914 0.101 0.000 2.448 78 V HA 0.597 4.716 4.120 -0.002 0.000 0.295 78 V C 0.672 176.778 176.094 0.021 0.000 1.025 78 V CA -0.219 62.117 62.300 0.060 0.000 0.859 78 V CB 1.422 33.276 31.823 0.051 0.000 0.988 78 V HN 0.227 nan 8.190 nan 0.000 0.431 79 A N 4.882 127.712 122.820 0.018 0.000 1.943 79 A HA 0.253 4.571 4.320 -0.002 0.000 0.213 79 A C 0.745 178.330 177.584 0.000 0.000 1.181 79 A CA 1.014 53.055 52.037 0.006 0.000 0.653 79 A CB 0.161 19.165 19.000 0.007 0.000 0.833 79 A HN 0.846 nan 8.150 nan 0.000 0.451 80 K N -2.298 118.103 120.400 0.002 0.000 2.597 80 K HA 0.596 4.915 4.320 -0.002 0.000 0.282 80 K C -1.991 174.607 176.600 -0.003 0.000 0.975 80 K CA -0.782 55.503 56.287 -0.002 0.000 0.867 80 K CB 1.564 34.063 32.500 -0.001 0.000 1.465 80 K HN -0.074 nan 8.250 nan 0.000 0.417 81 V N 1.440 121.349 119.914 -0.007 0.000 2.482 81 V HA 0.389 4.508 4.120 -0.002 0.000 0.295 81 V C -1.014 175.075 176.094 -0.008 0.000 1.026 81 V CA -0.548 61.745 62.300 -0.011 0.000 0.856 81 V CB 1.752 33.562 31.823 -0.023 0.000 1.001 81 V HN 0.892 nan 8.190 nan 0.000 0.424 82 T N 3.100 117.652 114.554 -0.002 0.000 2.779 82 T HA 0.532 4.880 4.350 -0.002 0.000 0.280 82 T C 0.226 174.932 174.700 0.011 0.000 0.987 82 T CA -0.438 61.665 62.100 0.004 0.000 0.966 82 T CB 1.460 70.333 68.868 0.008 0.000 0.933 82 T HN 0.854 nan 8.240 nan 0.000 0.442 83 T N 0.671 115.234 114.554 0.015 0.000 2.875 83 T HA 0.833 5.181 4.350 -0.002 0.000 0.284 83 T C 0.463 175.184 174.700 0.035 0.000 0.995 83 T CA -0.406 61.712 62.100 0.030 0.000 1.060 83 T CB 1.639 70.526 68.868 0.032 0.000 0.967 83 T HN 0.827 nan 8.240 nan 0.000 0.476 84 G N 0.076 108.903 108.800 0.045 0.000 2.529 84 G HA2 0.743 4.702 3.960 -0.002 0.000 0.238 84 G HA3 0.743 4.702 3.960 -0.002 0.000 0.238 84 G C -0.046 174.879 174.900 0.042 0.000 1.207 84 G CA -0.034 45.090 45.100 0.040 0.000 0.928 84 G HN 1.986 nan 8.290 nan 0.000 0.495 85 G N -2.266 106.553 108.800 0.033 0.000 2.661 85 G HA2 0.411 4.370 3.960 -0.002 0.000 0.685 85 G HA3 0.411 4.370 3.960 -0.002 0.000 0.685 85 G C -0.507 174.410 174.900 0.028 0.000 1.298 85 G CA 0.188 45.303 45.100 0.024 0.000 0.855 85 G HN 1.447 nan 8.290 nan 0.000 0.560 86 T N 1.046 115.612 114.554 0.019 0.000 2.779 86 T HA 0.737 5.086 4.350 -0.002 0.000 0.280 86 T C 0.778 175.501 174.700 0.039 0.000 0.987 86 T CA 0.612 62.730 62.100 0.031 0.000 0.966 86 T CB 1.481 70.363 68.868 0.022 0.000 0.933 86 T HN 1.821 nan 8.240 nan 0.000 0.442 87 A N 2.656 125.530 122.820 0.090 0.000 2.462 87 A HA 0.708 5.027 4.320 -0.002 0.000 0.243 87 A C 0.445 178.103 177.584 0.123 0.000 1.076 87 A CA -0.287 51.852 52.037 0.170 0.000 0.773 87 A CB -0.072 19.092 19.000 0.273 0.000 1.010 87 A HN 1.102 nan 8.150 nan 0.000 0.493 88 A N 0.733 123.629 122.820 0.127 0.000 2.530 88 A HA 0.756 5.075 4.320 -0.002 0.000 0.288 88 A C 1.114 178.792 177.584 0.156 0.000 1.172 88 A CA 0.048 52.138 52.037 0.089 0.000 0.733 88 A CB 0.222 19.231 19.000 0.016 0.000 1.320 88 A HN 2.048 nan 8.150 nan 0.000 0.419 89 A N 0.077 122.962 122.820 0.107 0.000 1.948 89 A HA -0.068 4.251 4.320 -0.002 0.000 0.220 89 A C 1.977 179.650 177.584 0.148 0.000 1.177 89 A CA 2.798 54.912 52.037 0.129 0.000 0.636 89 A CB -0.898 18.141 19.000 0.065 0.000 0.815 89 A HN 1.762 nan 8.150 nan 0.000 0.449 90 S N -2.655 113.070 115.700 0.042 0.000 2.556 90 S HA 0.491 4.960 4.470 -0.002 0.000 0.216 90 S C 1.064 175.544 174.600 -0.200 0.000 0.970 90 S CA 0.855 59.034 58.200 -0.034 0.000 0.912 90 S CB 0.035 63.201 63.200 -0.056 0.000 0.790 90 S HN 1.816 nan 8.310 nan 0.000 0.504 91 G N 0.966 109.552 108.800 -0.357 0.000 2.214 91 G HA2 0.339 4.298 3.960 -0.002 0.000 0.200 91 G HA3 0.339 4.298 3.960 -0.002 0.000 0.200 91 G C 0.597 175.143 174.900 -0.590 0.000 1.126 91 G CA 0.200 44.737 45.100 -0.938 0.000 1.284 91 G HN 1.514 nan 8.290 nan 0.000 0.493 92 G N -1.512 107.029 108.800 -0.432 0.000 2.213 92 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.226 92 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.226 92 G C 0.876 175.676 174.900 -0.166 0.000 0.992 92 G CA 0.791 45.757 45.100 -0.223 0.000 0.632 92 G HN 1.802 nan 8.290 nan 0.000 0.511 93 c N 2.545 121.005 118.600 -0.233 0.000 2.657 93 c HA 0.602 5.171 4.570 -0.002 0.000 0.420 93 c C 1.218 175.322 174.090 0.023 0.000 1.323 93 c CA 0.752 57.037 56.329 -0.073 0.000 1.894 93 c CB 0.035 42.514 42.510 -0.053 0.000 2.681 93 c HN 0.882 nan 8.230 nan 0.000 0.613 94 T N 0.533 115.137 114.554 0.083 0.000 2.887 94 T HA 0.774 5.123 4.350 -0.002 0.000 0.288 94 T C -0.889 173.885 174.700 0.123 0.000 1.021 94 T CA -0.591 61.584 62.100 0.125 0.000 1.000 94 T CB 1.007 69.915 68.868 0.067 0.000 1.034 94 T HN 0.492 nan 8.240 nan 0.000 0.467 95 I N 2.033 122.672 120.570 0.115 0.000 2.439 95 I HA 0.468 4.637 4.170 -0.002 0.000 0.285 95 I C -1.005 175.121 176.117 0.016 0.000 1.021 95 I CA -1.161 60.156 61.300 0.028 0.000 1.091 95 I CB 2.153 40.109 38.000 -0.074 0.000 1.242 95 I HN 0.412 nan 8.210 nan 0.000 0.439 96 V N 5.578 125.498 119.914 0.010 0.000 2.376 96 V HA 0.590 4.709 4.120 -0.002 0.000 0.287 96 V C 0.318 176.413 176.094 0.001 0.000 1.015 96 V CA -0.578 61.729 62.300 0.011 0.000 0.834 96 V CB 1.557 33.391 31.823 0.017 0.000 1.001 96 V HN 0.799 nan 8.190 nan 0.000 0.428 97 A N 3.674 126.494 122.820 -0.001 0.000 2.289 97 A HA 0.724 5.043 4.320 -0.002 0.000 0.298 97 A C 0.330 177.918 177.584 0.006 0.000 1.208 97 A CA -0.251 51.786 52.037 -0.000 0.000 0.845 97 A CB 0.428 19.427 19.000 -0.002 0.000 1.125 97 A HN 0.703 nan 8.150 nan 0.000 0.517 98 T N 4.832 119.391 114.554 0.007 0.000 2.767 98 T HA 0.414 4.763 4.350 -0.002 0.000 0.284 98 T C 0.309 175.018 174.700 0.015 0.000 0.973 98 T CA -0.482 61.623 62.100 0.008 0.000 0.996 98 T CB 0.598 69.469 68.868 0.006 0.000 0.927 98 T HN 0.585 nan 8.240 nan 0.000 0.456 99 M N 2.621 122.229 119.600 0.014 0.000 2.243 99 M HA 0.263 4.742 4.480 -0.002 0.000 0.341 99 M C 0.741 177.055 176.300 0.023 0.000 1.130 99 M CA -0.253 55.063 55.300 0.026 0.000 1.162 99 M CB -0.090 32.516 32.600 0.010 0.000 1.497 99 M HN 0.483 nan 8.290 nan 0.000 0.456 100 K N 1.084 121.508 120.400 0.040 0.000 2.397 100 K HA 0.119 4.438 4.320 -0.002 0.000 0.265 100 K C 0.789 177.399 176.600 0.017 0.000 0.982 100 K CA 0.163 56.468 56.287 0.030 0.000 0.931 100 K CB 0.370 32.897 32.500 0.045 0.000 0.943 100 K HN 0.795 nan 8.250 nan 0.000 0.501 101 A N 0.938 123.763 122.820 0.009 0.000 2.275 101 A HA 0.046 4.365 4.320 -0.002 0.000 0.212 101 A C 0.236 177.820 177.584 -0.001 0.000 1.201 101 A CA 0.568 52.605 52.037 -0.000 0.000 0.843 101 A CB -0.078 18.921 19.000 -0.002 0.000 0.873 101 A HN 0.621 nan 8.150 nan 0.000 0.492 102 S N -2.014 113.691 115.700 0.009 0.000 2.607 102 S HA 0.516 4.985 4.470 -0.002 0.000 0.273 102 S C -0.873 173.744 174.600 0.028 0.000 1.148 102 S CA -0.012 58.194 58.200 0.009 0.000 0.833 102 S CB 1.191 64.394 63.200 0.005 0.000 1.130 102 S HN 0.198 nan 8.310 nan 0.000 0.470 103 D N -0.705 119.712 120.400 0.028 0.000 2.870 103 D HA -0.104 4.535 4.640 -0.002 0.000 0.228 103 D C -0.565 175.801 176.300 0.109 0.000 1.147 103 D CA 0.980 55.014 54.000 0.056 0.000 0.757 103 D CB -1.645 39.188 40.800 0.055 0.000 1.091 103 D HN 0.529 nan 8.370 nan 0.000 0.429 104 V N -0.399 119.546 119.914 0.053 0.000 3.114 104 V HA 0.698 4.817 4.120 -0.002 0.000 0.308 104 V C -0.001 176.072 176.094 -0.035 0.000 1.168 104 V CA -0.663 61.648 62.300 0.019 0.000 1.015 104 V CB 2.188 34.027 31.823 0.026 0.000 1.050 104 V HN 0.296 nan 8.190 nan 0.000 0.433 105 A N 1.735 124.513 122.820 -0.069 0.000 2.531 105 A HA 0.299 4.618 4.320 -0.002 0.000 0.236 105 A C 1.437 178.943 177.584 -0.129 0.000 1.062 105 A CA 0.895 52.880 52.037 -0.086 0.000 0.760 105 A CB -0.002 18.941 19.000 -0.095 0.000 0.995 105 A HN 0.995 nan 8.150 nan 0.000 0.501 106 T N 3.456 117.947 114.554 -0.104 0.000 2.665 106 T HA -0.104 4.244 4.350 -0.002 0.000 0.268 106 T C -0.578 174.032 174.700 -0.149 0.000 1.035 106 T CA 2.410 64.452 62.100 -0.097 0.000 1.151 106 T CB -1.034 67.798 68.868 -0.059 0.000 0.862 106 T HN 0.647 nan 8.240 nan 0.000 0.438 107 P HA 0.102 nan 4.420 nan 0.000 0.225 107 P C 1.176 178.282 177.300 -0.323 0.000 1.148 107 P CA 0.720 63.630 63.100 -0.317 0.000 0.779 107 P CB -0.131 31.218 31.700 -0.585 0.000 0.780 108 L N -1.712 119.316 121.223 -0.326 0.000 2.509 108 L HA 0.078 4.417 4.340 -0.002 0.000 0.222 108 L C 1.032 177.838 176.870 -0.107 0.000 1.123 108 L CA -0.001 54.715 54.840 -0.206 0.000 0.856 108 L CB -0.208 41.736 42.059 -0.192 0.000 0.985 108 L HN -0.142 nan 8.230 nan 0.000 0.456 109 R N 0.499 120.942 120.500 -0.094 0.000 2.484 109 R HA 0.140 4.479 4.340 -0.002 0.000 0.293 109 R C 1.240 177.519 176.300 -0.036 0.000 1.023 109 R CA 0.767 56.837 56.100 -0.049 0.000 1.037 109 R CB 0.099 30.373 30.300 -0.043 0.000 0.951 109 R HN 0.289 nan 8.270 nan 0.000 0.418 110 G N 2.051 110.839 108.800 -0.019 0.000 2.196 110 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.268 110 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.268 110 G C 0.155 175.047 174.900 -0.013 0.000 0.975 110 G CA 0.262 45.354 45.100 -0.013 0.000 0.648 110 G HN 0.422 nan 8.290 nan 0.000 0.538 111 K N 0.851 121.239 120.400 -0.021 0.000 2.120 111 K HA 0.585 4.903 4.320 -0.002 0.000 0.245 111 K C 0.856 177.453 176.600 -0.005 0.000 1.024 111 K CA 0.598 56.875 56.287 -0.016 0.000 0.906 111 K CB 0.694 33.177 32.500 -0.029 0.000 1.051 111 K HN 0.559 nan 8.250 nan 0.000 0.491 112 T N -2.047 112.508 114.554 0.002 0.000 2.908 112 T HA 0.660 5.009 4.350 -0.002 0.000 0.290 112 T C -0.485 174.222 174.700 0.012 0.000 1.034 112 T CA -0.975 61.130 62.100 0.007 0.000 1.010 112 T CB 1.284 70.158 68.868 0.009 0.000 1.068 112 T HN 0.422 nan 8.240 nan 0.000 0.481 113 L N 1.344 122.575 121.223 0.013 0.000 2.381 113 L HA 0.705 5.044 4.340 -0.002 0.000 0.274 113 L C -0.960 175.921 176.870 0.018 0.000 0.988 113 L CA -0.260 54.590 54.840 0.016 0.000 0.824 113 L CB 2.062 44.129 42.059 0.013 0.000 1.263 113 L HN 0.899 nan 8.230 nan 0.000 0.410 114 T N 5.844 120.415 114.554 0.028 0.000 2.807 114 T HA 0.555 4.904 4.350 -0.002 0.000 0.279 114 T C -0.505 174.234 174.700 0.065 0.000 0.993 114 T CA -0.366 61.758 62.100 0.041 0.000 0.970 114 T CB 1.246 70.139 68.868 0.041 0.000 0.950 114 T HN 0.385 nan 8.240 nan 0.000 0.441 115 L N 2.994 124.272 121.223 0.091 0.000 2.307 115 L HA 0.605 4.943 4.340 -0.002 0.000 0.284 115 L C 0.087 177.155 176.870 0.330 0.000 1.023 115 L CA -0.761 54.196 54.840 0.194 0.000 0.810 115 L CB 1.736 43.861 42.059 0.111 0.000 1.231 115 L HN 0.573 nan 8.230 nan 0.000 0.423 116 T N 3.411 118.149 114.554 0.308 0.000 2.824 116 T HA 0.374 4.723 4.350 -0.002 0.000 0.282 116 T C -0.486 174.130 174.700 -0.139 0.000 0.993 116 T CA -0.489 61.685 62.100 0.124 0.000 0.967 116 T CB 1.936 70.817 68.868 0.021 0.000 0.960 116 T HN 0.254 nan 8.240 nan 0.000 0.441 117 L N 3.515 124.412 121.223 -0.544 0.000 2.410 117 L HA 0.650 4.989 4.340 -0.002 0.000 0.273 117 L C 0.451 176.944 176.870 -0.629 0.000 1.152 117 L CA 0.779 54.943 54.840 -1.126 0.000 0.855 117 L CB -0.096 41.231 42.059 -1.220 0.000 1.129 117 L HN 0.817 nan 8.230 nan 0.000 0.463 118 G N 2.503 110.975 108.800 -0.546 0.000 2.725 118 G HA2 0.357 4.315 3.960 -0.002 0.000 0.288 118 G HA3 0.357 4.315 3.960 -0.002 0.000 0.288 118 G C -0.125 174.654 174.900 -0.202 0.000 1.399 118 G CA -0.183 44.739 45.100 -0.297 0.000 0.859 118 G HN 0.711 nan 8.290 nan 0.000 0.479 119 N N -2.017 116.613 118.700 -0.117 0.000 2.828 119 N HA -0.216 4.523 4.740 -0.002 0.000 0.248 119 N C 1.540 177.030 175.510 -0.034 0.000 1.044 119 N CA 2.062 55.073 53.050 -0.065 0.000 0.851 119 N CB -0.999 37.451 38.487 -0.061 0.000 1.136 119 N HN 1.045 nan 8.380 nan 0.000 0.572 120 A N 0.215 123.031 122.820 -0.006 0.000 2.015 120 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 120 A C 1.645 179.286 177.584 0.096 0.000 1.163 120 A CA 1.785 53.892 52.037 0.117 0.000 0.646 120 A CB -0.327 18.795 19.000 0.203 0.000 0.806 120 A HN 0.613 nan 8.150 nan 0.000 0.448 121 D N -1.122 119.314 120.400 0.060 0.000 2.349 121 D HA 0.008 4.647 4.640 -0.002 0.000 0.224 121 D C 1.257 177.561 176.300 0.008 0.000 1.029 121 D CA 0.825 54.852 54.000 0.046 0.000 0.879 121 D CB 0.043 40.869 40.800 0.044 0.000 0.906 121 D HN 0.464 nan 8.370 nan 0.000 0.528 122 K N -0.974 119.417 120.400 -0.014 0.000 2.462 122 K HA 0.402 4.721 4.320 -0.002 0.000 0.201 122 K C 0.919 177.492 176.600 -0.046 0.000 1.268 122 K CA 0.453 56.724 56.287 -0.026 0.000 0.933 122 K CB 1.886 34.371 32.500 -0.025 0.000 1.162 122 K HN 0.184 nan 8.250 nan 0.000 0.527 123 G N -0.185 108.570 108.800 -0.075 0.000 2.512 123 G HA2 0.084 4.043 3.960 -0.002 0.000 0.186 123 G HA3 0.084 4.043 3.960 -0.002 0.000 0.186 123 G C -1.292 173.502 174.900 -0.177 0.000 1.189 123 G CA -0.711 44.329 45.100 -0.099 0.000 0.994 123 G HN -0.055 nan 8.290 nan 0.000 0.506 124 S N 0.362 115.973 115.700 -0.148 0.000 2.549 124 S HA 0.357 4.826 4.470 -0.002 0.000 0.283 124 S C -0.315 174.202 174.600 -0.139 0.000 1.320 124 S CA -0.220 57.868 58.200 -0.187 0.000 1.058 124 S CB -0.010 63.149 63.200 -0.068 0.000 0.882 124 S HN 0.316 nan 8.310 nan 0.000 0.498 125 Y N 1.968 122.253 120.300 -0.025 0.000 2.811 125 Y HA 0.061 4.610 4.550 -0.002 0.000 0.334 125 Y C 1.698 177.525 175.900 -0.121 0.000 1.247 125 Y CA -0.164 57.859 58.100 -0.128 0.000 1.526 125 Y CB 0.062 38.467 38.460 -0.091 0.000 1.284 125 Y HN 0.585 nan 8.280 nan 0.000 0.586 126 T N -0.693 113.808 114.554 -0.088 0.000 2.940 126 T HA 0.578 4.927 4.350 -0.002 0.000 0.288 126 T C -1.256 173.271 174.700 -0.288 0.000 1.033 126 T CA -1.004 61.056 62.100 -0.066 0.000 1.033 126 T CB 1.300 70.147 68.868 -0.035 0.000 1.079 126 T HN 0.573 nan 8.240 nan 0.000 0.496 127 W N 0.951 122.260 121.300 0.015 0.000 2.591 127 W HA 0.645 5.304 4.660 -0.002 0.000 0.311 127 W C -0.146 176.368 176.519 -0.007 0.000 1.003 127 W CA -0.916 56.424 57.345 -0.007 0.000 1.332 127 W CB 1.417 30.872 29.460 -0.008 0.000 1.272 127 W HN 1.068 nan 8.180 nan 0.000 0.412 128 A N 2.305 125.219 122.820 0.157 0.000 2.327 128 A HA 0.570 4.889 4.320 -0.002 0.000 0.283 128 A C -0.403 177.251 177.584 0.117 0.000 1.127 128 A CA -0.345 51.753 52.037 0.103 0.000 0.810 128 A CB 0.594 19.620 19.000 0.043 0.000 1.066 128 A HN 0.749 nan 8.150 nan 0.000 0.492 129 c N 3.137 121.788 118.600 0.085 0.000 2.319 129 c HA 0.853 5.421 4.570 -0.002 0.000 0.335 129 c C 0.572 174.691 174.090 0.048 0.000 1.274 129 c CA 0.463 56.833 56.329 0.069 0.000 1.806 129 c CB -0.294 42.249 42.510 0.054 0.000 2.329 129 c HN 1.070 nan 8.230 nan 0.000 0.524 130 T N 2.396 116.976 114.554 0.044 0.000 2.887 130 T HA 0.814 5.163 4.350 -0.002 0.000 0.292 130 T C -0.616 174.103 174.700 0.031 0.000 1.087 130 T CA -0.600 61.520 62.100 0.034 0.000 1.009 130 T CB 1.692 70.578 68.868 0.030 0.000 1.203 130 T HN 0.919 nan 8.240 nan 0.000 0.518 131 S N -0.133 115.583 115.700 0.028 0.000 2.565 131 S HA 0.446 4.915 4.470 -0.002 0.000 0.269 131 S C -0.552 174.063 174.600 0.024 0.000 1.153 131 S CA -0.550 57.666 58.200 0.026 0.000 0.835 131 S CB 1.373 64.591 63.200 0.031 0.000 1.122 131 S HN 0.988 nan 8.310 nan 0.000 0.462 132 N N 1.685 120.397 118.700 0.020 0.000 2.270 132 N HA 0.303 5.042 4.740 -0.002 0.000 0.198 132 N C 0.215 175.736 175.510 0.018 0.000 1.117 132 N CA 0.168 53.228 53.050 0.018 0.000 0.845 132 N CB 0.122 38.616 38.487 0.012 0.000 0.980 132 N HN 0.626 nan 8.380 nan 0.000 0.486 133 A N 0.109 122.944 122.820 0.025 0.000 2.332 133 A HA 0.239 4.558 4.320 -0.002 0.000 0.258 133 A C 0.020 177.647 177.584 0.071 0.000 1.087 133 A CA -0.499 51.558 52.037 0.033 0.000 0.802 133 A CB 0.070 19.092 19.000 0.036 0.000 1.042 133 A HN 0.320 nan 8.150 nan 0.000 0.489 134 D N 0.600 121.066 120.400 0.110 0.000 2.533 134 D HA -0.072 4.566 4.640 -0.002 0.000 0.236 134 D C 0.901 177.295 176.300 0.156 0.000 1.137 134 D CA 0.282 54.373 54.000 0.152 0.000 0.867 134 D CB 0.402 41.353 40.800 0.251 0.000 1.170 134 D HN 0.422 nan 8.370 nan 0.000 0.474 135 N N 3.248 121.994 118.700 0.078 0.000 2.192 135 N HA -0.227 4.512 4.740 -0.002 0.000 0.188 135 N C 1.540 177.052 175.510 0.003 0.000 1.013 135 N CA 1.219 54.293 53.050 0.041 0.000 0.863 135 N CB -0.205 38.291 38.487 0.016 0.000 0.990 135 N HN 0.671 nan 8.380 nan 0.000 0.430 136 K N -0.576 119.798 120.400 -0.044 0.000 2.360 136 K HA -0.116 4.202 4.320 -0.002 0.000 0.201 136 K C 0.735 177.120 176.600 -0.358 0.000 1.046 136 K CA 1.148 57.308 56.287 -0.212 0.000 0.945 136 K CB -0.263 32.064 32.500 -0.288 0.000 0.750 136 K HN 0.209 nan 8.250 nan 0.000 0.464 137 Y N 1.099 121.394 120.300 -0.008 0.000 2.468 137 Y HA 0.333 4.882 4.550 -0.001 0.000 0.268 137 Y C 0.158 176.049 175.900 -0.015 0.000 1.177 137 Y CA -0.420 57.672 58.100 -0.013 0.000 1.265 137 Y CB 0.436 38.888 38.460 -0.012 0.000 1.103 137 Y HN -0.090 nan 8.280 nan 0.000 0.522 138 L N 1.889 123.155 121.223 0.071 0.000 2.342 138 L HA 0.487 4.826 4.340 -0.002 0.000 0.271 138 L C -2.332 174.546 176.870 0.013 0.000 1.008 138 L CA -2.366 52.503 54.840 0.049 0.000 0.818 138 L CB 1.805 43.893 42.059 0.049 0.000 1.296 138 L HN -0.192 nan 8.230 nan 0.000 0.427 139 P HA 0.053 nan 4.420 nan 0.000 0.272 139 P C 0.004 177.306 177.300 0.004 0.000 1.230 139 P CA -0.454 62.647 63.100 0.002 0.000 0.788 139 P CB 1.136 32.838 31.700 0.004 0.000 0.949 140 K N 0.424 120.823 120.400 -0.001 0.000 2.074 140 K HA -0.177 4.141 4.320 -0.002 0.000 0.209 140 K C 1.973 178.578 176.600 0.008 0.000 1.048 140 K CA 2.085 58.372 56.287 0.001 0.000 0.926 140 K CB -0.654 31.845 32.500 -0.002 0.000 0.713 140 K HN 0.421 nan 8.250 nan 0.000 0.444 141 T N -0.665 113.897 114.554 0.012 0.000 2.849 141 T HA -0.136 4.213 4.350 -0.002 0.000 0.270 141 T C 1.555 176.270 174.700 0.024 0.000 1.066 141 T CA 1.510 63.621 62.100 0.019 0.000 1.130 141 T CB -0.243 68.639 68.868 0.024 0.000 0.864 141 T HN 0.436 nan 8.240 nan 0.000 0.481 142 c N 1.297 119.910 118.600 0.023 0.000 2.696 142 c HA 0.339 4.908 4.570 -0.002 0.000 0.264 142 c C 1.128 175.233 174.090 0.024 0.000 1.288 142 c CA -0.685 55.660 56.329 0.027 0.000 1.717 142 c CB -0.888 41.639 42.510 0.028 0.000 1.893 142 c HN 0.591 nan 8.230 nan 0.000 0.577 143 Q N 1.656 121.468 119.800 0.019 0.000 2.340 143 Q HA 0.288 4.627 4.340 -0.002 0.000 0.249 143 Q C 0.632 176.641 176.000 0.015 0.000 0.957 143 Q CA 0.229 56.042 55.803 0.017 0.000 0.882 143 Q CB 0.952 29.696 28.738 0.009 0.000 1.235 143 Q HN 0.566 nan 8.270 nan 0.000 0.439 144 T N -1.657 112.906 114.554 0.015 0.000 2.788 144 T HA 0.577 4.926 4.350 -0.002 0.000 0.287 144 T C -0.250 174.455 174.700 0.009 0.000 1.007 144 T CA -0.862 61.245 62.100 0.013 0.000 1.005 144 T CB 1.052 69.928 68.868 0.014 0.000 1.012 144 T HN 0.599 nan 8.240 nan 0.000 0.530 145 A N 1.109 123.933 122.820 0.007 0.000 2.330 145 A HA 0.658 4.977 4.320 -0.002 0.000 0.313 145 A C 0.022 177.609 177.584 0.004 0.000 1.124 145 A CA -0.824 51.216 52.037 0.005 0.000 0.774 145 A CB 1.135 20.137 19.000 0.004 0.000 1.198 145 A HN 0.851 nan 8.150 nan 0.000 0.465 146 T N 2.253 116.809 114.554 0.003 0.000 2.807 146 T HA 0.725 5.074 4.350 -0.002 0.000 0.279 146 T C 0.017 174.718 174.700 0.002 0.000 0.993 146 T CA -0.175 61.927 62.100 0.003 0.000 0.970 146 T CB 1.372 70.242 68.868 0.003 0.000 0.950 146 T HN 1.002 nan 8.240 nan 0.000 0.441 147 T N -0.848 113.707 114.554 0.002 0.000 2.896 147 T HA 0.723 5.072 4.350 -0.002 0.000 0.297 147 T C 0.215 174.915 174.700 0.001 0.000 1.108 147 T CA -0.960 61.140 62.100 0.001 0.000 1.004 147 T CB 1.426 70.295 68.868 0.001 0.000 1.159 147 T HN 0.590 nan 8.240 nan 0.000 0.499 148 T N 0.216 114.770 114.554 0.001 0.000 2.828 148 T HA 0.644 4.993 4.350 -0.002 0.000 0.290 148 T C 0.058 174.759 174.700 0.001 0.000 1.019 148 T CA -0.413 61.687 62.100 0.001 0.000 1.031 148 T CB 0.694 69.563 68.868 0.000 0.000 1.001 148 T HN 0.881 nan 8.240 nan 0.000 0.531 149 T N 0.000 114.555 114.554 0.001 0.000 3.816 149 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 149 T CA 0.000 62.100 62.100 0.001 0.000 1.349 149 T CB 0.000 68.869 68.868 0.001 0.000 0.612 149 T HN 0.000 nan 8.240 nan 0.000 0.658