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 2zot_1_C DATA FIRST_RESID 44 DATA SEQUENCE cSRILRXQGT RREGYTEFSL RVEGDPDFYK PGTSYRVTLS AAPPSYFRGF DATA SEQUENCE TLIALRENRE GDKEEDHAGT FQIIDEEETQ FMSNcPVAVT ESTPRRRTRI DATA SEQUENCE QVFWIAPPAG TGcVILKASI VQKRIIYFQD EGSLTKKLcE Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 44 c HA 0.000 nan 4.570 nan 0.000 0.325 44 c C 0.000 174.088 174.090 -0.004 0.000 1.270 44 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 44 c CB 0.000 42.494 42.510 -0.027 0.000 2.134 45 S N 0.613 116.308 115.700 -0.008 0.000 2.539 45 S HA 0.481 4.951 4.470 -0.001 0.000 0.235 45 S C 0.544 175.134 174.600 -0.017 0.000 1.326 45 S CA -0.409 57.782 58.200 -0.016 0.000 1.183 45 S CB 0.352 63.534 63.200 -0.030 0.000 1.073 45 S HN 0.609 nan 8.310 nan 0.000 0.480 46 R N 2.421 122.920 120.500 -0.003 0.000 2.280 46 R HA 0.081 4.420 4.340 -0.001 0.000 0.207 46 R C 1.148 177.399 176.300 -0.081 0.000 1.043 46 R CA 0.678 56.769 56.100 -0.015 0.000 1.006 46 R CB -0.441 29.867 30.300 0.013 0.000 0.885 46 R HN 0.853 nan 8.270 nan 0.000 0.467 47 I N -0.846 119.676 120.570 -0.079 0.000 3.525 47 I HA 0.043 4.213 4.170 -0.001 0.000 0.311 47 I C 1.049 177.092 176.117 -0.124 0.000 1.329 47 I CA -0.155 61.076 61.300 -0.116 0.000 1.382 47 I CB -0.416 37.536 38.000 -0.079 0.000 1.328 47 I HN -0.156 nan 8.210 nan 0.000 0.493 48 L N -0.042 121.099 121.223 -0.137 0.000 2.010 48 L HA -0.207 4.132 4.340 -0.001 0.000 0.219 48 L C 2.138 178.912 176.870 -0.159 0.000 1.077 48 L CA 1.449 56.209 54.840 -0.133 0.000 0.773 48 L CB -0.852 41.123 42.059 -0.140 0.000 0.892 48 L HN 0.553 nan 8.230 nan 0.000 0.436 52 G N 0.741 109.573 108.800 0.053 0.000 2.504 52 G HA2 0.499 4.459 3.960 -0.001 0.000 0.288 52 G HA3 0.499 4.459 3.960 -0.001 0.000 0.288 52 G C -0.527 174.516 174.900 0.237 0.000 1.182 52 G CA 0.175 45.383 45.100 0.179 0.000 0.894 52 G HN -0.104 nan 8.290 nan 0.000 0.521 53 T N 0.657 115.264 114.554 0.087 0.000 2.770 53 T HA 0.347 4.697 4.350 -0.001 0.000 0.283 53 T C 0.406 174.916 174.700 -0.316 0.000 0.988 53 T CA -0.469 61.581 62.100 -0.083 0.000 0.957 53 T CB 1.104 69.865 68.868 -0.178 0.000 0.930 53 T HN 0.549 nan 8.240 nan 0.000 0.443 54 R N 2.767 122.941 120.500 -0.543 0.000 2.491 54 R HA 0.328 4.668 4.340 -0.001 0.000 0.283 54 R C -0.049 176.040 176.300 -0.351 0.000 1.072 54 R CA -0.150 55.432 56.100 -0.863 0.000 1.048 54 R CB 0.452 30.381 30.300 -0.619 0.000 0.983 54 R HN 0.542 nan 8.270 nan 0.000 0.450 55 R N 3.480 123.809 120.500 -0.285 0.000 2.850 55 R HA 0.092 4.431 4.340 -0.001 0.000 0.266 55 R C -1.305 174.919 176.300 -0.127 0.000 1.782 55 R CA -0.514 55.523 56.100 -0.107 0.000 1.310 55 R CB 0.787 31.111 30.300 0.040 0.000 1.337 55 R HN 0.639 nan 8.270 nan 0.000 0.546 56 E N 1.209 121.326 120.200 -0.137 0.000 2.390 56 E HA 0.499 4.848 4.350 -0.001 0.000 0.261 56 E C 0.528 177.036 176.600 -0.153 0.000 1.076 56 E CA 1.696 58.013 56.400 -0.140 0.000 0.905 56 E CB 1.137 30.763 29.700 -0.124 0.000 0.984 56 E HN 0.783 nan 8.360 nan 0.000 0.427 57 G N 1.298 109.961 108.800 -0.228 0.000 2.582 57 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.222 57 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.222 57 G C -1.236 173.467 174.900 -0.328 0.000 1.311 57 G CA -0.521 44.367 45.100 -0.353 0.000 0.915 57 G HN 0.421 nan 8.290 nan 0.000 0.528 58 Y N 0.766 121.044 120.300 -0.037 0.000 2.350 58 Y HA 0.589 5.138 4.550 -0.001 0.000 0.340 58 Y C 1.230 177.095 175.900 -0.059 0.000 1.006 58 Y CA 0.466 58.542 58.100 -0.041 0.000 1.166 58 Y CB 1.849 40.286 38.460 -0.038 0.000 1.168 58 Y HN 0.760 nan 8.280 nan 0.000 0.502 59 T N 0.907 115.516 114.554 0.092 0.000 2.773 59 T HA 0.089 4.439 4.350 -0.001 0.000 0.278 59 T C 0.924 175.571 174.700 -0.089 0.000 1.011 59 T CA -0.715 61.372 62.100 -0.022 0.000 1.014 59 T CB 1.042 69.886 68.868 -0.041 0.000 1.293 59 T HN 0.773 nan 8.240 nan 0.000 0.554 60 E N 0.546 120.594 120.200 -0.253 0.000 2.516 60 E HA 0.017 4.367 4.350 -0.001 0.000 0.199 60 E C -0.526 175.759 176.600 -0.526 0.000 1.069 60 E CA 0.563 56.714 56.400 -0.415 0.000 0.876 60 E CB -0.262 29.090 29.700 -0.581 0.000 0.843 60 E HN 0.520 nan 8.360 nan 0.000 0.530 61 F N 0.935 120.827 119.950 -0.098 0.000 2.482 61 F HA 0.358 4.885 4.527 -0.000 0.000 0.331 61 F C -0.007 175.743 175.800 -0.083 0.000 1.115 61 F CA -0.969 56.964 58.000 -0.112 0.000 0.955 61 F CB 2.130 41.024 39.000 -0.177 0.000 1.136 61 F HN -0.236 nan 8.300 nan 0.000 0.452 62 S N 3.848 119.614 115.700 0.110 0.000 2.594 62 S HA 0.546 5.015 4.470 -0.001 0.000 0.296 62 S C -1.401 173.204 174.600 0.008 0.000 1.124 62 S CA -0.579 57.651 58.200 0.050 0.000 1.011 62 S CB 1.926 65.141 63.200 0.025 0.000 1.016 62 S HN 0.478 nan 8.310 nan 0.000 0.485 63 L N 4.765 125.989 121.223 0.002 0.000 2.295 63 L HA 0.790 5.130 4.340 -0.001 0.000 0.285 63 L C -0.024 176.842 176.870 -0.005 0.000 1.035 63 L CA 0.142 54.968 54.840 -0.023 0.000 0.806 63 L CB 0.515 42.557 42.059 -0.028 0.000 1.214 63 L HN 0.921 nan 8.230 nan 0.000 0.426 64 R N 3.087 123.583 120.500 -0.007 0.000 2.902 64 R HA 0.792 5.132 4.340 -0.001 0.000 0.264 64 R C -2.002 174.311 176.300 0.021 0.000 1.059 64 R CA -0.976 55.126 56.100 0.003 0.000 0.935 64 R CB 1.211 31.515 30.300 0.006 0.000 1.325 64 R HN 0.283 nan 8.270 nan 0.000 0.438 65 V N 1.203 121.137 119.914 0.034 0.000 2.531 65 V HA 0.303 4.423 4.120 -0.001 0.000 0.301 65 V C -0.293 175.856 176.094 0.092 0.000 1.034 65 V CA -0.884 61.466 62.300 0.082 0.000 0.865 65 V CB 1.679 33.548 31.823 0.076 0.000 0.995 65 V HN 0.672 nan 8.190 nan 0.000 0.424 66 E N 2.696 122.964 120.200 0.113 0.000 2.414 66 E HA 0.336 4.686 4.350 -0.001 0.000 0.263 66 E C 1.226 177.893 176.600 0.111 0.000 1.000 66 E CA 0.996 57.453 56.400 0.094 0.000 0.914 66 E CB 0.680 30.433 29.700 0.088 0.000 0.948 66 E HN 1.108 nan 8.360 nan 0.000 0.444 67 G N 3.713 112.559 108.800 0.076 0.000 2.241 67 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.244 67 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.244 67 G C 0.297 175.232 174.900 0.058 0.000 0.998 67 G CA 0.113 45.255 45.100 0.071 0.000 0.621 67 G HN 0.831 nan 8.290 nan 0.000 0.519 68 D N 0.957 121.391 120.400 0.058 0.000 3.038 68 D HA -0.104 4.535 4.640 -0.001 0.000 0.229 68 D C -1.066 175.252 176.300 0.029 0.000 1.182 68 D CA 1.112 55.134 54.000 0.037 0.000 0.852 68 D CB -0.284 40.530 40.800 0.024 0.000 0.932 68 D HN 0.648 nan 8.370 nan 0.000 0.406 69 P HA 0.259 nan 4.420 nan 0.000 0.282 69 P C 0.004 177.284 177.300 -0.033 0.000 1.249 69 P CA -0.358 62.724 63.100 -0.031 0.000 0.806 69 P CB 0.986 32.667 31.700 -0.032 0.000 0.984 70 D N 0.852 121.251 120.400 -0.001 0.000 2.240 70 D HA 0.085 4.725 4.640 -0.001 0.000 0.206 70 D C 0.474 176.884 176.300 0.182 0.000 0.963 70 D CA 0.989 55.059 54.000 0.118 0.000 0.863 70 D CB -0.377 40.556 40.800 0.222 0.000 0.973 70 D HN 0.498 nan 8.370 nan 0.000 0.501 71 F N -0.603 119.354 119.950 0.012 0.000 2.613 71 F HA 0.566 5.092 4.527 -0.001 0.000 0.314 71 F C -0.857 174.958 175.800 0.025 0.000 1.075 71 F CA -2.131 55.850 58.000 -0.032 0.000 0.945 71 F CB 0.856 39.808 39.000 -0.080 0.000 1.310 71 F HN -0.128 nan 8.300 nan 0.000 0.467 72 Y N -0.128 120.241 120.300 0.115 0.000 2.403 72 Y HA 0.757 5.306 4.550 -0.001 0.000 0.323 72 Y C -1.111 174.950 175.900 0.267 0.000 1.226 72 Y CA -1.387 56.752 58.100 0.065 0.000 1.235 72 Y CB 1.265 39.781 38.460 0.093 0.000 1.248 72 Y HN 0.594 nan 8.280 nan 0.000 0.489 73 K N 3.952 124.686 120.400 0.557 0.000 2.425 73 K HA 0.376 4.696 4.320 -0.001 0.000 0.259 73 K C -2.860 173.969 176.600 0.382 0.000 0.978 73 K CA -2.007 54.516 56.287 0.394 0.000 0.883 73 K CB 1.532 34.186 32.500 0.256 0.000 1.110 73 K HN 0.423 nan 8.250 nan 0.000 0.436 74 P HA -0.182 nan 4.420 nan 0.000 0.263 74 P C 0.891 178.225 177.300 0.057 0.000 1.168 74 P CA 1.418 64.634 63.100 0.194 0.000 0.759 74 P CB 0.536 32.337 31.700 0.169 0.000 0.782 75 G N 1.832 110.604 108.800 -0.047 0.000 2.347 75 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.247 75 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.247 75 G C 0.367 175.185 174.900 -0.138 0.000 1.037 75 G CA 0.393 45.435 45.100 -0.096 0.000 0.622 75 G HN 0.631 nan 8.290 nan 0.000 0.521 76 T N 2.315 116.809 114.554 -0.101 0.000 2.888 76 T HA 0.470 4.819 4.350 -0.001 0.000 0.301 76 T C 0.781 175.296 174.700 -0.309 0.000 1.001 76 T CA 0.720 62.682 62.100 -0.229 0.000 1.147 76 T CB 1.215 69.909 68.868 -0.290 0.000 0.931 76 T HN 1.245 nan 8.240 nan 0.000 0.541 77 S N 3.177 118.655 115.700 -0.371 0.000 2.499 77 S HA 0.567 5.037 4.470 -0.001 0.000 0.279 77 S C -1.081 173.371 174.600 -0.246 0.000 1.219 77 S CA -0.810 57.221 58.200 -0.282 0.000 1.062 77 S CB 0.322 63.274 63.200 -0.413 0.000 0.978 77 S HN 0.562 nan 8.310 nan 0.000 0.489 78 Y N 0.656 121.075 120.300 0.198 0.000 2.468 78 Y HA 0.519 5.069 4.550 -0.001 0.000 0.342 78 Y C 0.602 176.782 175.900 0.466 0.000 1.021 78 Y CA -1.053 57.239 58.100 0.321 0.000 1.079 78 Y CB 1.674 40.359 38.460 0.376 0.000 1.226 78 Y HN 0.659 nan 8.280 nan 0.000 0.460 79 R N 2.144 122.940 120.500 0.494 0.000 2.196 79 R HA 0.510 4.850 4.340 -0.001 0.000 0.340 79 R C -1.518 174.920 176.300 0.229 0.000 1.043 79 R CA -0.346 55.929 56.100 0.291 0.000 0.883 79 R CB 0.273 30.642 30.300 0.114 0.000 1.078 79 R HN 0.524 nan 8.270 nan 0.000 0.462 80 V N 4.131 124.183 119.914 0.230 0.000 2.465 80 V HA 0.279 4.399 4.120 -0.001 0.000 0.279 80 V C 0.471 176.592 176.094 0.046 0.000 1.045 80 V CA -0.462 61.935 62.300 0.162 0.000 0.938 80 V CB 1.419 33.388 31.823 0.242 0.000 0.986 80 V HN 0.889 nan 8.190 nan 0.000 0.467 81 T N 3.227 117.788 114.554 0.012 0.000 2.863 81 T HA 0.745 5.095 4.350 -0.001 0.000 0.285 81 T C -1.109 173.552 174.700 -0.065 0.000 1.009 81 T CA -0.750 61.329 62.100 -0.035 0.000 0.989 81 T CB 1.746 70.604 68.868 -0.017 0.000 1.004 81 T HN 0.374 nan 8.240 nan 0.000 0.455 82 L N 3.204 124.356 121.223 -0.118 0.000 2.349 82 L HA 0.802 5.141 4.340 -0.001 0.000 0.278 82 L C -0.404 176.449 176.870 -0.029 0.000 0.996 82 L CA 0.051 54.797 54.840 -0.158 0.000 0.825 82 L CB 1.633 43.459 42.059 -0.388 0.000 1.243 82 L HN 1.153 nan 8.230 nan 0.000 0.412 83 S N 3.304 119.027 115.700 0.038 0.000 2.579 83 S HA 0.979 5.449 4.470 -0.001 0.000 0.272 83 S C -0.969 173.769 174.600 0.229 0.000 1.141 83 S CA -0.447 57.857 58.200 0.173 0.000 0.843 83 S CB 1.638 64.895 63.200 0.096 0.000 1.122 83 S HN 1.001 nan 8.310 nan 0.000 0.468 84 A N 1.055 124.047 122.820 0.287 0.000 2.318 84 A HA 0.886 5.205 4.320 -0.001 0.000 0.317 84 A C 0.403 178.005 177.584 0.030 0.000 1.159 84 A CA -0.476 51.678 52.037 0.196 0.000 0.799 84 A CB 0.593 19.845 19.000 0.420 0.000 1.194 84 A HN 1.779 nan 8.150 nan 0.000 0.479 85 A N 4.396 127.156 122.820 -0.100 0.000 2.507 85 A HA 0.478 4.798 4.320 -0.001 0.000 0.235 85 A C -0.860 176.691 177.584 -0.054 0.000 1.070 85 A CA -0.500 51.487 52.037 -0.084 0.000 0.768 85 A CB -0.494 18.427 19.000 -0.131 0.000 1.011 85 A HN 0.649 nan 8.150 nan 0.000 0.502 86 P HA -0.270 nan 4.420 nan 0.000 0.230 86 P C -1.220 176.082 177.300 0.003 0.000 1.124 86 P CA 2.790 65.884 63.100 -0.010 0.000 0.985 86 P CB -1.218 30.472 31.700 -0.018 0.000 0.774 87 P HA 0.013 nan 4.420 nan 0.000 0.214 87 P C 0.756 178.081 177.300 0.043 0.000 1.162 87 P CA 0.973 64.079 63.100 0.009 0.000 0.871 87 P CB -0.342 31.346 31.700 -0.020 0.000 0.783 88 S N -0.525 115.147 115.700 -0.046 0.000 2.589 88 S HA 0.315 4.785 4.470 -0.001 0.000 0.265 88 S C -0.125 174.549 174.600 0.123 0.000 1.342 88 S CA -0.134 58.011 58.200 -0.091 0.000 1.005 88 S CB -0.185 62.779 63.200 -0.393 0.000 0.909 88 S HN 0.227 nan 8.310 nan 0.000 0.555 89 Y N -0.634 119.778 120.300 0.186 0.000 2.715 89 Y HA 0.834 5.384 4.550 -0.001 0.000 0.331 89 Y C -0.845 175.385 175.900 0.549 0.000 1.197 89 Y CA -1.855 56.411 58.100 0.275 0.000 1.079 89 Y CB 0.785 39.305 38.460 0.100 0.000 1.298 89 Y HN 0.610 nan 8.280 nan 0.000 0.477 90 F N -1.579 118.626 119.950 0.426 0.000 2.664 90 F HA 0.773 5.300 4.527 -0.001 0.000 0.317 90 F C -0.105 175.864 175.800 0.281 0.000 1.108 90 F CA -1.423 56.723 58.000 0.243 0.000 0.957 90 F CB 2.234 41.229 39.000 -0.009 0.000 1.365 90 F HN 0.490 nan 8.300 nan 0.000 0.475 91 R N 0.334 121.020 120.500 0.311 0.000 2.419 91 R HA 0.525 4.865 4.340 -0.001 0.000 0.235 91 R C -0.107 176.321 176.300 0.213 0.000 0.899 91 R CA 0.056 56.257 56.100 0.168 0.000 1.048 91 R CB 1.453 31.857 30.300 0.174 0.000 1.182 91 R HN 0.970 nan 8.270 nan 0.000 0.544 92 G N 0.841 109.895 108.800 0.424 0.000 2.601 92 G HA2 0.472 4.432 3.960 -0.001 0.000 0.291 92 G HA3 0.472 4.432 3.960 -0.001 0.000 0.291 92 G C -1.489 173.678 174.900 0.445 0.000 1.456 92 G CA -0.703 44.613 45.100 0.361 0.000 0.804 92 G HN 0.099 nan 8.290 nan 0.000 0.499 93 F N -1.089 118.920 119.950 0.098 0.000 2.773 93 F HA 0.881 5.408 4.527 -0.001 0.000 0.314 93 F C -0.445 175.327 175.800 -0.047 0.000 1.160 93 F CA -0.574 57.401 58.000 -0.042 0.000 0.920 93 F CB 1.658 40.589 39.000 -0.115 0.000 1.323 93 F HN 0.860 nan 8.300 nan 0.000 0.457 94 T N 0.425 114.946 114.554 -0.055 0.000 2.901 94 T HA 0.819 5.168 4.350 -0.001 0.000 0.293 94 T C -1.965 172.801 174.700 0.110 0.000 1.084 94 T CA -0.775 61.236 62.100 -0.148 0.000 1.008 94 T CB 1.931 70.730 68.868 -0.114 0.000 1.170 94 T HN 1.233 nan 8.240 nan 0.000 0.509 95 L N 1.906 123.140 121.223 0.019 0.000 2.543 95 L HA 0.789 5.129 4.340 -0.001 0.000 0.265 95 L C -1.422 175.417 176.870 -0.051 0.000 0.945 95 L CA -0.883 53.954 54.840 -0.005 0.000 0.869 95 L CB 1.564 43.589 42.059 -0.057 0.000 1.294 95 L HN 0.994 nan 8.230 nan 0.000 0.405 96 I N 1.432 122.066 120.570 0.107 0.000 3.042 96 I HA 1.019 5.188 4.170 -0.001 0.000 0.310 96 I C -0.760 175.618 176.117 0.435 0.000 1.117 96 I CA -0.983 60.514 61.300 0.327 0.000 1.003 96 I CB 2.307 40.480 38.000 0.289 0.000 1.228 96 I HN 0.699 nan 8.210 nan 0.000 0.443 97 A N 4.623 127.766 122.820 0.538 0.000 2.331 97 A HA 0.903 5.223 4.320 -0.001 0.000 0.320 97 A C -1.006 176.657 177.584 0.131 0.000 1.138 97 A CA -0.563 51.594 52.037 0.199 0.000 0.790 97 A CB 1.151 20.157 19.000 0.010 0.000 1.206 97 A HN 0.730 nan 8.150 nan 0.000 0.470 98 L N 1.848 123.061 121.223 -0.017 0.000 2.422 98 L HA 0.531 4.871 4.340 -0.001 0.000 0.264 98 L C 0.251 177.085 176.870 -0.061 0.000 0.984 98 L CA -0.700 54.075 54.840 -0.108 0.000 0.819 98 L CB 2.285 44.267 42.059 -0.128 0.000 1.330 98 L HN 0.870 nan 8.230 nan 0.000 0.410 99 R N 1.347 121.815 120.500 -0.054 0.000 2.582 99 R HA 0.158 4.497 4.340 -0.001 0.000 0.271 99 R C -0.164 176.131 176.300 -0.009 0.000 1.078 99 R CA -0.341 55.756 56.100 -0.005 0.000 1.127 99 R CB 1.003 31.311 30.300 0.013 0.000 1.038 99 R HN 0.573 nan 8.270 nan 0.000 0.500 100 E N 1.672 121.881 120.200 0.016 0.000 2.398 100 E HA -0.105 4.245 4.350 -0.001 0.000 0.263 100 E C -0.137 176.467 176.600 0.007 0.000 1.046 100 E CA 0.189 56.597 56.400 0.013 0.000 0.908 100 E CB 0.384 30.100 29.700 0.028 0.000 0.963 100 E HN 0.624 nan 8.360 nan 0.000 0.431 101 N N 0.969 119.671 118.700 0.003 0.000 2.895 101 N HA -0.216 4.524 4.740 -0.001 0.000 0.237 101 N C -0.974 174.534 175.510 -0.003 0.000 0.934 101 N CA 1.198 54.249 53.050 0.002 0.000 0.984 101 N CB -0.616 37.876 38.487 0.007 0.000 1.089 101 N HN 0.470 nan 8.380 nan 0.000 0.604 102 R N 1.289 121.782 120.500 -0.011 0.000 2.308 102 R HA 0.150 4.489 4.340 -0.001 0.000 0.305 102 R C 1.262 177.542 176.300 -0.033 0.000 1.053 102 R CA -0.253 55.834 56.100 -0.022 0.000 0.957 102 R CB 0.890 31.170 30.300 -0.033 0.000 1.022 102 R HN 0.377 nan 8.270 nan 0.000 0.461 103 E N 1.708 121.893 120.200 -0.025 0.000 2.107 103 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 103 E C 0.465 177.041 176.600 -0.040 0.000 0.982 103 E CA 0.969 57.356 56.400 -0.022 0.000 0.809 103 E CB 0.113 29.808 29.700 -0.007 0.000 0.756 103 E HN 0.979 nan 8.360 nan 0.000 0.459 104 G N 0.410 109.175 108.800 -0.058 0.000 2.171 104 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.238 104 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.238 104 G C -0.016 174.895 174.900 0.017 0.000 1.039 104 G CA 0.454 45.511 45.100 -0.072 0.000 0.759 104 G HN 0.535 nan 8.290 nan 0.000 0.501 105 D N -0.062 120.347 120.400 0.014 0.000 2.489 105 D HA 0.690 5.330 4.640 -0.001 0.000 0.237 105 D C 1.251 177.574 176.300 0.038 0.000 1.212 105 D CA 1.368 55.382 54.000 0.023 0.000 1.058 105 D CB -1.074 39.733 40.800 0.012 0.000 1.098 105 D HN 2.159 nan 8.370 nan 0.000 0.509 106 K N -1.316 119.120 120.400 0.060 0.000 3.035 106 K HA 0.106 4.426 4.320 -0.001 0.000 0.262 106 K C 0.341 176.985 176.600 0.074 0.000 1.024 106 K CA 2.339 58.664 56.287 0.064 0.000 0.748 106 K CB -2.611 29.908 32.500 0.032 0.000 1.247 106 K HN 2.028 nan 8.250 nan 0.000 0.482 107 E N 0.542 120.808 120.200 0.111 0.000 2.299 107 E HA 0.640 4.989 4.350 -0.001 0.000 0.260 107 E C 0.652 177.365 176.600 0.188 0.000 0.944 107 E CA 0.035 56.497 56.400 0.103 0.000 0.815 107 E CB 0.562 30.298 29.700 0.059 0.000 1.252 107 E HN 0.849 nan 8.360 nan 0.000 0.418 108 E N 0.266 120.551 120.200 0.142 0.000 2.403 108 E HA -0.016 4.333 4.350 -0.001 0.000 0.188 108 E C -0.494 176.209 176.600 0.173 0.000 1.056 108 E CA 0.486 56.989 56.400 0.171 0.000 0.892 108 E CB -0.254 29.497 29.700 0.086 0.000 1.049 108 E HN 0.583 nan 8.360 nan 0.000 0.465 109 D N 0.437 120.906 120.400 0.115 0.000 2.395 109 D HA -0.077 4.563 4.640 -0.001 0.000 0.250 109 D C -0.189 176.082 176.300 -0.048 0.000 1.203 109 D CA -0.156 53.854 54.000 0.016 0.000 0.872 109 D CB -0.869 39.910 40.800 -0.035 0.000 0.941 109 D HN 0.220 nan 8.370 nan 0.000 0.504 110 H N 0.742 119.846 119.070 0.056 0.000 2.761 110 H HA 0.478 5.033 4.556 -0.001 0.000 0.284 110 H C 0.187 175.563 175.328 0.080 0.000 1.105 110 H CA -0.796 55.300 56.048 0.080 0.000 1.352 110 H CB 0.876 30.699 29.762 0.101 0.000 1.423 110 H HN 0.191 nan 8.280 nan 0.000 0.464 111 A N 3.264 126.179 122.820 0.158 0.000 2.425 111 A HA 0.479 4.799 4.320 -0.001 0.000 0.249 111 A C 1.078 178.792 177.584 0.217 0.000 1.084 111 A CA 0.503 52.626 52.037 0.144 0.000 0.781 111 A CB -0.061 19.013 19.000 0.123 0.000 1.019 111 A HN 0.977 nan 8.150 nan 0.000 0.490 112 G N 0.912 109.725 108.800 0.021 0.000 2.749 112 G HA2 0.227 4.187 3.960 -0.001 0.000 0.242 112 G HA3 0.227 4.187 3.960 -0.001 0.000 0.242 112 G C 0.038 174.856 174.900 -0.136 0.000 1.364 112 G CA 0.398 45.363 45.100 -0.225 0.000 0.888 112 G HN 2.578 nan 8.290 nan 0.000 0.566 113 T N -2.801 111.572 114.554 -0.301 0.000 2.933 113 T HA 0.644 4.994 4.350 -0.001 0.000 0.305 113 T C -0.503 174.153 174.700 -0.075 0.000 1.092 113 T CA -0.751 61.295 62.100 -0.091 0.000 1.008 113 T CB 1.763 70.607 68.868 -0.040 0.000 1.102 113 T HN 0.831 nan 8.240 nan 0.000 0.469 114 F N 1.376 121.531 119.950 0.341 0.000 2.370 114 F HA 0.622 5.149 4.527 -0.001 0.000 0.324 114 F C 0.807 176.842 175.800 0.391 0.000 1.116 114 F CA -0.439 57.799 58.000 0.397 0.000 1.123 114 F CB 1.403 40.650 39.000 0.411 0.000 1.238 114 F HN 0.660 nan 8.300 nan 0.000 0.536 115 Q N 2.107 122.228 119.800 0.534 0.000 2.359 115 Q HA 0.445 4.785 4.340 -0.001 0.000 0.274 115 Q C -1.521 174.659 176.000 0.300 0.000 1.074 115 Q CA -0.887 55.159 55.803 0.405 0.000 0.810 115 Q CB 1.976 30.900 28.738 0.311 0.000 1.342 115 Q HN 0.423 nan 8.270 nan 0.000 0.427 116 I N 4.889 125.555 120.570 0.161 0.000 2.428 116 I HA 0.124 4.294 4.170 -0.001 0.000 0.289 116 I C 0.970 177.152 176.117 0.109 0.000 1.019 116 I CA 0.265 61.588 61.300 0.038 0.000 1.351 116 I CB 0.761 38.727 38.000 -0.058 0.000 1.412 116 I HN 0.792 nan 8.210 nan 0.000 0.513 117 I N 2.592 123.178 120.570 0.027 0.000 2.899 117 I HA 0.068 4.238 4.170 -0.001 0.000 0.257 117 I C -0.007 176.106 176.117 -0.007 0.000 1.115 117 I CA 0.556 61.853 61.300 -0.006 0.000 1.451 117 I CB 0.184 38.074 38.000 -0.182 0.000 1.251 117 I HN 0.401 nan 8.210 nan 0.000 0.456 118 D N 1.942 122.327 120.400 -0.025 0.000 2.472 118 D HA 0.163 4.803 4.640 -0.001 0.000 0.234 118 D C 0.334 176.632 176.300 -0.005 0.000 1.088 118 D CA 0.009 54.000 54.000 -0.014 0.000 0.882 118 D CB 1.183 41.969 40.800 -0.023 0.000 1.037 118 D HN 0.204 nan 8.370 nan 0.000 0.520 119 E N 0.870 121.073 120.200 0.005 0.000 2.516 119 E HA -0.102 4.248 4.350 -0.001 0.000 0.199 119 E C 1.193 177.797 176.600 0.006 0.000 1.069 119 E CA 0.530 56.934 56.400 0.007 0.000 0.876 119 E CB 0.424 30.136 29.700 0.020 0.000 0.843 119 E HN 0.457 nan 8.360 nan 0.000 0.530 120 E N 0.291 120.494 120.200 0.005 0.000 2.452 120 E HA -0.037 4.313 4.350 -0.001 0.000 0.197 120 E C 0.994 177.598 176.600 0.006 0.000 1.022 120 E CA 0.404 56.806 56.400 0.003 0.000 0.890 120 E CB 0.339 30.039 29.700 -0.001 0.000 0.918 120 E HN 0.214 nan 8.360 nan 0.000 0.496 121 E N 1.172 121.381 120.200 0.015 0.000 2.391 121 E HA 0.070 4.420 4.350 -0.001 0.000 0.206 121 E C 0.796 177.451 176.600 0.091 0.000 0.851 121 E CA 0.882 57.307 56.400 0.042 0.000 1.059 121 E CB 0.894 30.613 29.700 0.031 0.000 1.065 121 E HN 0.272 nan 8.360 nan 0.000 0.512 122 T N -0.095 114.495 114.554 0.060 0.000 2.906 122 T HA 0.635 4.984 4.350 -0.001 0.000 0.295 122 T C -0.507 174.166 174.700 -0.045 0.000 1.061 122 T CA -0.833 61.304 62.100 0.062 0.000 1.000 122 T CB 2.554 71.477 68.868 0.091 0.000 1.103 122 T HN 0.039 nan 8.240 nan 0.000 0.486 123 Q N 0.994 120.728 119.800 -0.110 0.000 2.482 123 Q HA 0.615 4.954 4.340 -0.001 0.000 0.286 123 Q C -1.552 174.331 176.000 -0.194 0.000 1.007 123 Q CA -1.164 54.559 55.803 -0.133 0.000 0.801 123 Q CB 1.083 29.799 28.738 -0.037 0.000 1.455 123 Q HN 0.591 nan 8.270 nan 0.000 0.398 124 F N 1.300 121.246 119.950 -0.007 0.000 2.471 124 F HA 0.208 4.734 4.527 -0.000 0.000 0.353 124 F C 0.837 176.608 175.800 -0.047 0.000 1.113 124 F CA -0.423 57.566 58.000 -0.019 0.000 1.262 124 F CB 0.866 39.872 39.000 0.011 0.000 1.146 124 F HN 0.485 nan 8.300 nan 0.000 0.578 125 M N 3.021 122.701 119.600 0.133 0.000 2.188 125 M HA 0.054 4.533 4.480 -0.001 0.000 0.354 125 M C 1.192 177.522 176.300 0.050 0.000 1.342 125 M CA -0.120 55.200 55.300 0.034 0.000 1.117 125 M CB 0.890 33.480 32.600 -0.018 0.000 1.670 125 M HN 0.833 nan 8.290 nan 0.000 0.466 126 S N 2.780 118.497 115.700 0.027 0.000 2.428 126 S HA -0.116 4.354 4.470 -0.001 0.000 0.230 126 S C 0.909 175.508 174.600 -0.002 0.000 1.014 126 S CA 1.493 59.703 58.200 0.016 0.000 0.957 126 S CB -0.512 62.694 63.200 0.012 0.000 0.784 126 S HN 0.911 nan 8.310 nan 0.000 0.499 127 N N 0.387 119.081 118.700 -0.010 0.000 2.354 127 N HA 0.097 4.837 4.740 -0.001 0.000 0.179 127 N C 0.281 175.780 175.510 -0.020 0.000 1.021 127 N CA 0.862 53.901 53.050 -0.019 0.000 0.887 127 N CB -0.045 38.426 38.487 -0.027 0.000 0.974 127 N HN 0.522 nan 8.380 nan 0.000 0.437 128 c N 1.158 119.749 118.600 -0.014 0.000 3.027 128 c HA 0.344 4.914 4.570 -0.001 0.000 0.350 128 c C -1.833 172.260 174.090 0.004 0.000 1.042 128 c CA -1.564 54.755 56.329 -0.016 0.000 1.350 128 c CB 0.684 43.182 42.510 -0.019 0.000 1.809 128 c HN 0.196 nan 8.230 nan 0.000 0.513 129 P HA -0.073 nan 4.420 nan 0.000 0.221 129 P C 1.249 178.537 177.300 -0.020 0.000 1.150 129 P CA 1.231 64.310 63.100 -0.035 0.000 0.800 129 P CB 0.231 31.865 31.700 -0.110 0.000 0.787 130 V N -0.879 119.016 119.914 -0.033 0.000 3.623 130 V HA 0.271 4.391 4.120 -0.001 0.000 0.274 130 V C 0.650 176.863 176.094 0.198 0.000 1.244 130 V CA 0.366 62.674 62.300 0.012 0.000 1.182 130 V CB -1.402 30.281 31.823 -0.233 0.000 0.925 130 V HN 0.070 nan 8.190 nan 0.000 0.462 131 A N -0.545 122.396 122.820 0.202 0.000 2.386 131 A HA 0.732 5.052 4.320 -0.001 0.000 0.311 131 A C -0.891 176.740 177.584 0.079 0.000 1.068 131 A CA -0.424 51.690 52.037 0.129 0.000 0.743 131 A CB 1.970 20.995 19.000 0.041 0.000 1.258 131 A HN 0.040 nan 8.150 nan 0.000 0.429 132 V N 2.000 121.830 119.914 -0.140 0.000 2.383 132 V HA 0.609 4.728 4.120 -0.001 0.000 0.275 132 V C 0.596 176.493 176.094 -0.328 0.000 1.036 132 V CA 0.169 62.320 62.300 -0.250 0.000 0.889 132 V CB 1.166 32.764 31.823 -0.374 0.000 0.985 132 V HN 1.057 nan 8.190 nan 0.000 0.459 133 T N 3.278 117.550 114.554 -0.470 0.000 2.888 133 T HA 0.449 4.799 4.350 -0.001 0.000 0.288 133 T C -0.475 173.744 174.700 -0.801 0.000 1.063 133 T CA -0.655 60.909 62.100 -0.893 0.000 1.010 133 T CB 1.740 70.326 68.868 -0.471 0.000 1.214 133 T HN 0.828 nan 8.240 nan 0.000 0.533 134 E N 0.881 120.618 120.200 -0.772 0.000 2.371 134 E HA 0.285 4.635 4.350 -0.001 0.000 0.257 134 E C 0.471 177.012 176.600 -0.099 0.000 1.134 134 E CA -0.102 56.189 56.400 -0.182 0.000 0.919 134 E CB 1.094 30.822 29.700 0.048 0.000 1.025 134 E HN 0.625 nan 8.360 nan 0.000 0.438 135 S N 0.939 116.631 115.700 -0.015 0.000 2.499 135 S HA 0.127 4.597 4.470 -0.001 0.000 0.225 135 S C 0.428 175.023 174.600 -0.009 0.000 1.050 135 S CA 0.012 58.202 58.200 -0.017 0.000 0.928 135 S CB 0.088 63.285 63.200 -0.004 0.000 0.803 135 S HN 0.530 nan 8.310 nan 0.000 0.506 136 T N 4.064 118.621 114.554 0.004 0.000 2.861 136 T HA 0.522 4.872 4.350 -0.001 0.000 0.287 136 T C -3.087 171.620 174.700 0.011 0.000 1.003 136 T CA -1.482 60.619 62.100 0.002 0.000 0.977 136 T CB 2.098 70.964 68.868 -0.003 0.000 0.996 136 T HN -0.004 nan 8.240 nan 0.000 0.448 137 P HA 0.275 nan 4.420 nan 0.000 0.220 137 P C -0.211 177.100 177.300 0.019 0.000 1.806 137 P CA -0.276 62.840 63.100 0.026 0.000 0.976 137 P CB 0.216 31.932 31.700 0.026 0.000 1.952 138 R N 0.853 121.351 120.500 -0.004 0.000 2.902 138 R HA 0.448 4.788 4.340 -0.001 0.000 0.258 138 R C 0.204 176.467 176.300 -0.062 0.000 1.071 138 R CA -1.186 54.898 56.100 -0.028 0.000 1.024 138 R CB 1.741 32.016 30.300 -0.043 0.000 1.184 138 R HN 0.127 nan 8.270 nan 0.000 0.492 139 R N 1.886 122.331 120.500 -0.091 0.000 2.484 139 R HA 0.057 4.397 4.340 -0.001 0.000 0.293 139 R C -0.168 176.021 176.300 -0.185 0.000 1.023 139 R CA 0.729 56.748 56.100 -0.134 0.000 1.037 139 R CB 0.334 30.441 30.300 -0.322 0.000 0.951 139 R HN 0.365 nan 8.270 nan 0.000 0.418 140 R N 0.883 121.203 120.500 -0.299 0.000 2.837 140 R HA 0.294 4.634 4.340 -0.001 0.000 0.271 140 R C 0.243 176.360 176.300 -0.305 0.000 0.993 140 R CA -0.794 55.083 56.100 -0.372 0.000 0.931 140 R CB 1.770 31.733 30.300 -0.562 0.000 1.206 140 R HN 0.651 nan 8.270 nan 0.000 0.474 141 T N -2.343 112.150 114.554 -0.102 0.000 3.040 141 T HA 0.254 4.604 4.350 -0.001 0.000 0.266 141 T C 0.545 175.353 174.700 0.179 0.000 1.005 141 T CA -0.255 61.906 62.100 0.102 0.000 0.906 141 T CB 0.411 69.332 68.868 0.089 0.000 1.082 141 T HN 0.501 nan 8.240 nan 0.000 0.531 142 R N 0.808 121.359 120.500 0.085 0.000 2.563 142 R HA 0.564 4.904 4.340 -0.001 0.000 0.262 142 R C -2.019 174.301 176.300 0.033 0.000 1.128 142 R CA -0.813 55.348 56.100 0.101 0.000 0.969 142 R CB 1.394 31.717 30.300 0.037 0.000 1.251 142 R HN 0.389 nan 8.270 nan 0.000 0.442 143 I N 0.235 120.821 120.570 0.027 0.000 2.892 143 I HA 0.584 4.754 4.170 -0.001 0.000 0.306 143 I C -1.240 174.806 176.117 -0.118 0.000 1.078 143 I CA -0.550 60.698 61.300 -0.088 0.000 1.032 143 I CB 2.257 40.122 38.000 -0.224 0.000 1.229 143 I HN 0.634 nan 8.210 nan 0.000 0.435 144 Q N 3.257 122.991 119.800 -0.111 0.000 2.345 144 Q HA 0.849 5.189 4.340 -0.001 0.000 0.275 144 Q C -2.048 173.885 176.000 -0.112 0.000 1.063 144 Q CA -0.990 54.747 55.803 -0.111 0.000 0.819 144 Q CB 2.877 31.545 28.738 -0.117 0.000 1.356 144 Q HN 0.748 nan 8.270 nan 0.000 0.418 145 V N 3.101 122.973 119.914 -0.071 0.000 2.971 145 V HA 0.557 4.677 4.120 -0.001 0.000 0.309 145 V C -1.522 174.651 176.094 0.132 0.000 1.130 145 V CA -0.762 61.538 62.300 0.001 0.000 0.964 145 V CB 2.236 34.075 31.823 0.026 0.000 1.029 145 V HN 0.854 nan 8.190 nan 0.000 0.427 146 F N 4.039 124.134 119.950 0.242 0.000 2.429 146 F HA 0.365 4.892 4.527 -0.000 0.000 0.348 146 F C -0.368 175.718 175.800 0.476 0.000 1.109 146 F CA 0.072 58.243 58.000 0.286 0.000 1.232 146 F CB 0.959 40.063 39.000 0.175 0.000 1.157 146 F HN 0.635 nan 8.300 nan 0.000 0.564 147 W N 6.777 128.345 121.300 0.447 0.000 2.683 147 W HA 0.636 5.296 4.660 -0.000 0.000 0.329 147 W C -1.758 174.815 176.519 0.088 0.000 1.037 147 W CA -1.058 56.360 57.345 0.123 0.000 1.232 147 W CB 0.841 30.288 29.460 -0.021 0.000 1.390 147 W HN 0.244 nan 8.180 nan 0.000 0.465 148 I N 6.437 126.567 120.570 -0.734 0.000 2.331 148 I HA 0.451 4.621 4.170 -0.001 0.000 0.292 148 I C 0.836 176.170 176.117 -1.305 0.000 0.998 148 I CA -0.903 59.959 61.300 -0.731 0.000 1.267 148 I CB 0.986 38.744 38.000 -0.404 0.000 1.386 148 I HN 0.596 nan 8.210 nan 0.000 0.476 149 A N 9.171 131.352 122.820 -1.065 0.000 2.407 149 A HA 0.520 4.839 4.320 -0.001 0.000 0.248 149 A C -2.248 174.997 177.584 -0.565 0.000 1.082 149 A CA -1.050 50.327 52.037 -1.101 0.000 0.785 149 A CB -0.305 18.438 19.000 -0.429 0.000 1.020 149 A HN 0.480 nan 8.150 nan 0.000 0.489 150 P HA 0.337 nan 4.420 nan 0.000 0.276 150 P C -2.694 174.586 177.300 -0.034 0.000 1.261 150 P CA -1.536 61.450 63.100 -0.190 0.000 0.800 150 P CB -0.403 31.224 31.700 -0.121 0.000 1.066 151 P HA -0.006 nan 4.420 nan 0.000 0.271 151 P C -0.318 177.049 177.300 0.112 0.000 1.233 151 P CA 0.195 63.324 63.100 0.048 0.000 0.795 151 P CB -0.118 31.597 31.700 0.026 0.000 0.936 152 A N 1.417 124.294 122.820 0.095 0.000 2.537 152 A HA 0.393 4.713 4.320 -0.001 0.000 0.260 152 A C 1.246 178.886 177.584 0.095 0.000 1.082 152 A CA 0.717 52.815 52.037 0.100 0.000 0.765 152 A CB -1.732 17.305 19.000 0.062 0.000 1.019 152 A HN 0.887 nan 8.150 nan 0.000 0.507 153 G N 2.680 111.548 108.800 0.113 0.000 2.248 153 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.263 153 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.263 153 G C 0.513 175.486 174.900 0.122 0.000 1.082 153 G CA 0.474 45.630 45.100 0.092 0.000 0.863 153 G HN 1.070 nan 8.290 nan 0.000 0.495 154 T N -0.554 114.122 114.554 0.205 0.000 3.043 154 T HA 0.436 4.786 4.350 -0.001 0.000 0.263 154 T C 2.098 176.915 174.700 0.195 0.000 1.094 154 T CA 1.851 64.066 62.100 0.190 0.000 1.127 154 T CB 0.073 69.056 68.868 0.192 0.000 0.905 154 T HN 2.223 nan 8.240 nan 0.000 0.490 155 G N 0.374 109.312 108.800 0.231 0.000 2.516 155 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.220 155 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.220 155 G C -0.352 174.697 174.900 0.248 0.000 1.165 155 G CA -0.413 44.789 45.100 0.169 0.000 1.013 155 G HN 0.496 nan 8.290 nan 0.000 0.590 156 c N 0.251 118.958 118.600 0.179 0.000 2.358 156 c HA 0.761 5.331 4.570 -0.001 0.000 0.342 156 c C 0.637 174.817 174.090 0.149 0.000 1.234 156 c CA -0.356 56.084 56.329 0.186 0.000 1.969 156 c CB 0.830 43.399 42.510 0.099 0.000 2.346 156 c HN 0.730 nan 8.230 nan 0.000 0.525 157 V N 3.912 123.906 119.914 0.134 0.000 2.555 157 V HA 0.516 4.636 4.120 -0.001 0.000 0.302 157 V C -0.583 175.469 176.094 -0.070 0.000 1.038 157 V CA -0.360 61.944 62.300 0.006 0.000 0.887 157 V CB 1.640 33.420 31.823 -0.071 0.000 0.991 157 V HN 0.649 nan 8.190 nan 0.000 0.434 158 I N 5.188 125.707 120.570 -0.084 0.000 2.355 158 I HA 0.397 4.567 4.170 -0.001 0.000 0.288 158 I C -0.203 175.845 176.117 -0.115 0.000 0.999 158 I CA 0.008 61.256 61.300 -0.086 0.000 1.163 158 I CB 1.443 39.419 38.000 -0.040 0.000 1.316 158 I HN 0.382 nan 8.210 nan 0.000 0.454 159 L N 6.819 127.947 121.223 -0.157 0.000 2.290 159 L HA 0.457 4.797 4.340 -0.001 0.000 0.284 159 L C 0.144 176.999 176.870 -0.025 0.000 1.078 159 L CA -0.437 54.340 54.840 -0.106 0.000 0.815 159 L CB 0.280 42.238 42.059 -0.168 0.000 1.162 159 L HN 0.484 nan 8.230 nan 0.000 0.435 160 K N 2.956 123.372 120.400 0.027 0.000 2.345 160 K HA 0.768 5.088 4.320 -0.001 0.000 0.255 160 K C -0.952 175.674 176.600 0.045 0.000 0.934 160 K CA -0.571 55.738 56.287 0.036 0.000 0.801 160 K CB 2.534 35.063 32.500 0.049 0.000 1.137 160 K HN 0.686 nan 8.250 nan 0.000 0.424 161 A N 1.454 124.294 122.820 0.034 0.000 2.374 161 A HA 0.643 4.962 4.320 -0.001 0.000 0.317 161 A C -0.527 177.084 177.584 0.045 0.000 1.094 161 A CA -0.634 51.420 52.037 0.030 0.000 0.765 161 A CB 1.465 20.449 19.000 -0.028 0.000 1.268 161 A HN 0.667 nan 8.150 nan 0.000 0.438 162 S N 1.668 117.398 115.700 0.050 0.000 2.607 162 S HA 0.852 5.322 4.470 -0.001 0.000 0.303 162 S C -0.714 173.873 174.600 -0.021 0.000 1.086 162 S CA -0.585 57.653 58.200 0.063 0.000 0.995 162 S CB 1.108 64.357 63.200 0.082 0.000 1.084 162 S HN 0.582 nan 8.310 nan 0.000 0.507 163 I N 2.086 122.622 120.570 -0.057 0.000 2.582 163 I HA 0.498 4.668 4.170 -0.001 0.000 0.292 163 I C -1.035 175.048 176.117 -0.055 0.000 1.066 163 I CA -0.797 60.360 61.300 -0.238 0.000 1.053 163 I CB 1.877 39.436 38.000 -0.736 0.000 1.241 163 I HN 0.664 nan 8.210 nan 0.000 0.421 164 V N 7.230 127.145 119.914 0.000 0.000 2.487 164 V HA 0.513 4.633 4.120 -0.001 0.000 0.298 164 V C -0.776 175.402 176.094 0.140 0.000 1.028 164 V CA -0.163 62.178 62.300 0.068 0.000 0.860 164 V CB 1.914 33.767 31.823 0.051 0.000 0.991 164 V HN 0.881 nan 8.190 nan 0.000 0.427 165 Q N 6.649 126.543 119.800 0.157 0.000 2.337 165 Q HA 0.477 4.817 4.340 -0.001 0.000 0.260 165 Q C -0.220 175.870 176.000 0.151 0.000 0.982 165 Q CA -0.460 55.450 55.803 0.179 0.000 0.734 165 Q CB 1.307 30.168 28.738 0.205 0.000 1.272 165 Q HN 0.957 nan 8.270 nan 0.000 0.461 166 K N 0.966 121.456 120.400 0.150 0.000 2.311 166 K HA -0.296 4.024 4.320 -0.001 0.000 0.220 166 K C 0.912 177.556 176.600 0.073 0.000 1.535 166 K CA 1.510 57.867 56.287 0.117 0.000 0.473 166 K CB -0.725 31.841 32.500 0.110 0.000 0.750 166 K HN 0.643 nan 8.250 nan 0.000 0.752 167 R N 0.725 121.252 120.500 0.044 0.000 2.062 167 R HA 0.114 4.454 4.340 -0.001 0.000 0.229 167 R C 0.875 177.154 176.300 -0.034 0.000 1.128 167 R CA 1.209 57.315 56.100 0.008 0.000 0.960 167 R CB -0.212 30.089 30.300 0.002 0.000 0.855 167 R HN 0.321 nan 8.270 nan 0.000 0.432 168 I N 2.437 122.958 120.570 -0.082 0.000 2.395 168 I HA 0.130 4.300 4.170 -0.001 0.000 0.289 168 I C 0.068 175.987 176.117 -0.331 0.000 1.023 168 I CA -0.299 60.857 61.300 -0.239 0.000 1.350 168 I CB 1.134 38.914 38.000 -0.367 0.000 1.409 168 I HN -0.006 nan 8.210 nan 0.000 0.507 169 I N 7.073 127.491 120.570 -0.253 0.000 2.301 169 I HA 0.175 4.344 4.170 -0.001 0.000 0.292 169 I C -0.489 175.521 176.117 -0.180 0.000 1.046 169 I CA -0.306 60.907 61.300 -0.145 0.000 1.282 169 I CB 0.013 37.996 38.000 -0.028 0.000 1.409 169 I HN 0.388 nan 8.210 nan 0.000 0.484 170 Y N 7.043 127.370 120.300 0.044 0.000 2.335 170 Y HA 0.601 5.151 4.550 -0.000 0.000 0.323 170 Y C 0.076 176.056 175.900 0.134 0.000 1.224 170 Y CA -0.453 57.666 58.100 0.031 0.000 1.241 170 Y CB 1.002 39.445 38.460 -0.028 0.000 1.235 170 Y HN 0.499 nan 8.280 nan 0.000 0.492 171 F N -0.588 119.427 119.950 0.108 0.000 2.773 171 F HA 0.697 5.224 4.527 -0.000 0.000 0.314 171 F C -1.657 174.162 175.800 0.033 0.000 1.160 171 F CA -1.185 56.840 58.000 0.041 0.000 0.920 171 F CB 1.556 40.561 39.000 0.008 0.000 1.323 171 F HN 0.536 nan 8.300 nan 0.000 0.457 172 Q N -0.142 119.738 119.800 0.134 0.000 2.738 172 Q HA 0.439 4.779 4.340 -0.001 0.000 0.301 172 Q C -1.833 174.225 176.000 0.096 0.000 0.901 172 Q CA -0.826 54.971 55.803 -0.011 0.000 0.756 172 Q CB 2.317 31.016 28.738 -0.066 0.000 1.463 172 Q HN 0.575 nan 8.270 nan 0.000 0.432 173 D N -0.410 120.006 120.400 0.027 0.000 2.470 173 D HA 0.198 4.838 4.640 -0.001 0.000 0.238 173 D C -0.527 175.763 176.300 -0.016 0.000 1.054 173 D CA 0.622 54.638 54.000 0.027 0.000 0.896 173 D CB 0.984 41.801 40.800 0.029 0.000 1.118 173 D HN 0.432 nan 8.370 nan 0.000 0.497 174 E N -0.193 119.972 120.200 -0.057 0.000 2.293 174 E HA 0.566 4.916 4.350 -0.001 0.000 0.270 174 E C -0.110 176.382 176.600 -0.180 0.000 0.879 174 E CA -0.716 55.624 56.400 -0.099 0.000 0.756 174 E CB 2.899 32.536 29.700 -0.105 0.000 1.208 174 E HN 0.106 nan 8.360 nan 0.000 0.428 175 G N 0.418 109.075 108.800 -0.238 0.000 2.298 175 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.309 175 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.309 175 G C 0.465 175.320 174.900 -0.075 0.000 1.279 175 G CA -0.114 44.734 45.100 -0.419 0.000 1.042 175 G HN 0.542 nan 8.290 nan 0.000 0.480 176 S N -0.697 115.067 115.700 0.107 0.000 2.474 176 S HA 0.066 4.535 4.470 -0.001 0.000 0.235 176 S C 2.010 176.672 174.600 0.102 0.000 0.997 176 S CA 1.518 59.871 58.200 0.256 0.000 0.949 176 S CB -0.159 63.224 63.200 0.304 0.000 0.766 176 S HN 0.726 nan 8.310 nan 0.000 0.517 177 L N 1.413 122.665 121.223 0.049 0.000 2.629 177 L HA 0.287 4.627 4.340 -0.001 0.000 0.230 177 L C -0.118 176.759 176.870 0.013 0.000 1.151 177 L CA 0.083 54.934 54.840 0.019 0.000 0.924 177 L CB -0.104 41.962 42.059 0.013 0.000 1.137 177 L HN 0.189 nan 8.230 nan 0.000 0.457 178 T N -0.129 114.435 114.554 0.017 0.000 2.937 178 T HA 0.327 4.677 4.350 -0.001 0.000 0.297 178 T C -0.695 174.010 174.700 0.008 0.000 0.991 178 T CA -0.600 61.502 62.100 0.004 0.000 0.990 178 T CB 2.229 71.094 68.868 -0.006 0.000 0.991 178 T HN -0.111 nan 8.240 nan 0.000 0.440 179 K N 3.101 123.488 120.400 -0.021 0.000 2.413 179 K HA 0.486 4.806 4.320 -0.001 0.000 0.257 179 K C -0.902 175.662 176.600 -0.061 0.000 0.946 179 K CA -0.662 55.605 56.287 -0.033 0.000 0.823 179 K CB 0.715 33.182 32.500 -0.055 0.000 1.109 179 K HN 0.318 nan 8.250 nan 0.000 0.427 180 K N 4.165 124.549 120.400 -0.028 0.000 2.211 180 K HA 0.452 4.772 4.320 -0.001 0.000 0.275 180 K C -0.800 175.798 176.600 -0.003 0.000 1.024 180 K CA -0.510 55.766 56.287 -0.019 0.000 0.887 180 K CB 1.146 33.651 32.500 0.008 0.000 1.084 180 K HN 0.390 nan 8.250 nan 0.000 0.463 181 L N 3.243 124.474 121.223 0.014 0.000 2.410 181 L HA 0.474 4.814 4.340 -0.001 0.000 0.270 181 L C -0.993 176.040 176.870 0.272 0.000 0.983 181 L CA -0.799 54.102 54.840 0.103 0.000 0.822 181 L CB 1.783 43.873 42.059 0.052 0.000 1.285 181 L HN 0.806 nan 8.230 nan 0.000 0.409 182 c N 0.721 119.437 118.600 0.194 0.000 2.771 182 c HA 0.614 5.184 4.570 -0.001 0.000 0.333 182 c C 1.521 175.403 174.090 -0.346 0.000 1.267 182 c CA -0.218 56.161 56.329 0.084 0.000 1.721 182 c CB 1.542 44.081 42.510 0.049 0.000 2.222 182 c HN 0.972 nan 8.230 nan 0.000 0.485 183 E N -0.771 119.117 120.200 -0.520 0.000 2.158 183 E HA 0.203 4.552 4.350 -0.001 0.000 0.191 183 E C 1.220 177.641 176.600 -0.298 0.000 0.982 183 E CA 1.493 57.446 56.400 -0.745 0.000 0.823 183 E CB -0.754 28.699 29.700 -0.412 0.000 0.766 183 E HN 0.927 nan 8.360 nan 0.000 0.468 184 Q N 0.000 119.673 119.800 -0.212 0.000 2.315 184 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 184 Q CA 0.000 55.651 55.803 -0.254 0.000 1.022 184 Q CB 0.000 28.633 28.738 -0.175 0.000 1.108 184 Q HN 0.000 nan 8.270 nan 0.000 0.481