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 3m7o_1_D DATA FIRST_RESID 26 DATA SEQUENCE GWPKHTAcNS GGLEVVYQSc DPLQDFGLSI DQcSKQIQSN LNIRFGIILR DATA SEQUENCE QDIRKLFLDI TLMAKGSSIL NYSYPLcXXX XXXFSFcGRR KGEQIYYAGP DATA SEQUENCE VNNPGLDVPQ GEYQLLLELY NENRATVAcA NATVTSS 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 26 G C 0.000 174.699 174.900 -0.336 0.000 0.946 26 G CA 0.000 44.914 45.100 -0.311 0.000 0.502 27 W N 1.395 122.691 121.300 -0.005 0.000 2.150 27 W HA 0.452 5.111 4.660 -0.000 0.000 0.341 27 W C -1.408 175.041 176.519 -0.117 0.000 1.276 27 W CA -1.820 55.511 57.345 -0.023 0.000 1.238 27 W CB 0.738 30.216 29.460 0.030 0.000 1.128 27 W HN 0.160 nan 8.180 nan 0.000 0.581 28 P HA 0.068 nan 4.420 nan 0.000 0.272 28 P C -0.762 176.227 177.300 -0.518 0.000 1.223 28 P CA -0.261 62.719 63.100 -0.200 0.000 0.784 28 P CB 0.645 32.223 31.700 -0.202 0.000 0.923 29 K N 1.743 121.884 120.400 -0.432 0.000 2.382 29 K HA 0.160 4.480 4.320 0.000 0.000 0.275 29 K C 0.304 176.446 176.600 -0.763 0.000 1.009 29 K CA 0.096 56.087 56.287 -0.493 0.000 0.970 29 K CB 0.116 32.469 32.500 -0.245 0.000 0.934 29 K HN 0.585 nan 8.250 nan 0.000 0.479 30 H N 0.519 119.286 119.070 -0.505 0.000 2.717 30 H HA 0.166 4.722 4.556 0.000 0.000 0.366 30 H C -0.594 174.565 175.328 -0.282 0.000 1.132 30 H CA -0.717 55.069 56.048 -0.437 0.000 1.180 30 H CB 1.936 31.335 29.762 -0.605 0.000 1.678 30 H HN 0.444 nan 8.280 nan 0.000 0.537 31 T N 2.028 116.609 114.554 0.044 0.000 2.727 31 T HA 0.228 4.578 4.350 0.000 0.000 0.295 31 T C 1.345 176.158 174.700 0.188 0.000 0.915 31 T CA -0.122 62.036 62.100 0.097 0.000 1.066 31 T CB 0.851 69.759 68.868 0.067 0.000 0.891 31 T HN 0.718 nan 8.240 nan 0.000 0.516 32 A N 3.025 126.006 122.820 0.269 0.000 1.929 32 A HA 0.211 4.531 4.320 0.000 0.000 0.216 32 A C 1.324 178.995 177.584 0.144 0.000 1.176 32 A CA 0.744 52.932 52.037 0.252 0.000 0.628 32 A CB -0.411 18.737 19.000 0.247 0.000 0.816 32 A HN 0.997 nan 8.150 nan 0.000 0.444 33 c N -3.605 115.065 118.600 0.116 0.000 3.312 33 c HA 0.760 5.330 4.570 0.000 0.000 0.332 33 c C -1.223 172.907 174.090 0.067 0.000 1.340 33 c CA -0.848 55.528 56.329 0.079 0.000 1.265 33 c CB 1.104 43.651 42.510 0.062 0.000 1.563 33 c HN 0.426 nan 8.230 nan 0.000 0.471 34 N N 0.691 119.423 118.700 0.052 0.000 2.932 34 N HA 0.584 5.324 4.740 0.000 0.000 0.242 34 N C -1.019 174.512 175.510 0.035 0.000 1.351 34 N CA 0.851 53.927 53.050 0.044 0.000 0.785 34 N CB 1.389 39.901 38.487 0.042 0.000 1.501 34 N HN 1.696 nan 8.380 nan 0.000 0.584 35 S N 0.371 116.090 115.700 0.032 0.000 2.578 35 S HA 0.611 5.081 4.470 0.000 0.000 0.272 35 S C 0.544 175.158 174.600 0.022 0.000 1.145 35 S CA -0.267 57.949 58.200 0.025 0.000 0.835 35 S CB 0.870 64.084 63.200 0.024 0.000 1.104 35 S HN 1.286 nan 8.310 nan 0.000 0.458 36 G N 0.255 109.066 108.800 0.019 0.000 2.225 36 G HA2 0.226 4.186 3.960 0.000 0.000 0.267 36 G HA3 0.226 4.186 3.960 0.000 0.000 0.267 36 G C 1.523 176.434 174.900 0.019 0.000 1.024 36 G CA 1.050 46.159 45.100 0.016 0.000 0.784 36 G HN 2.653 nan 8.290 nan 0.000 0.507 37 G N -2.419 106.395 108.800 0.022 0.000 2.141 37 G HA2 0.022 3.982 3.960 0.000 0.000 0.242 37 G HA3 0.022 3.982 3.960 0.000 0.000 0.242 37 G C 0.147 175.067 174.900 0.035 0.000 0.982 37 G CA 0.655 45.771 45.100 0.027 0.000 0.662 37 G HN 1.758 nan 8.290 nan 0.000 0.527 38 L N 0.440 121.683 121.223 0.034 0.000 2.385 38 L HA 0.815 5.155 4.340 0.000 0.000 0.273 38 L C -0.418 176.480 176.870 0.046 0.000 0.990 38 L CA -0.891 53.974 54.840 0.041 0.000 0.821 38 L CB 1.894 43.971 42.059 0.030 0.000 1.279 38 L HN 0.235 nan 8.230 nan 0.000 0.412 39 E N 3.768 124.002 120.200 0.057 0.000 2.210 39 E HA 0.631 4.981 4.350 0.000 0.000 0.266 39 E C -1.873 174.772 176.600 0.075 0.000 0.883 39 E CA -0.708 55.729 56.400 0.060 0.000 0.761 39 E CB 1.928 31.660 29.700 0.053 0.000 1.156 39 E HN 0.449 nan 8.360 nan 0.000 0.412 40 V N 4.953 124.918 119.914 0.085 0.000 2.443 40 V HA 0.351 4.471 4.120 0.000 0.000 0.293 40 V C -0.522 175.658 176.094 0.143 0.000 1.021 40 V CA -0.749 61.617 62.300 0.111 0.000 0.848 40 V CB 1.566 33.453 31.823 0.106 0.000 0.998 40 V HN 0.492 nan 8.190 nan 0.000 0.424 41 V N 6.065 126.061 119.914 0.137 0.000 2.555 41 V HA 0.641 4.761 4.120 0.000 0.000 0.302 41 V C -0.736 175.463 176.094 0.175 0.000 1.038 41 V CA -0.722 61.647 62.300 0.114 0.000 0.887 41 V CB 1.737 33.582 31.823 0.037 0.000 0.991 41 V HN 0.882 nan 8.190 nan 0.000 0.434 42 Y N 1.808 122.143 120.300 0.059 0.000 2.605 42 Y HA 0.845 5.395 4.550 -0.000 0.000 0.343 42 Y C -0.656 175.268 175.900 0.040 0.000 1.036 42 Y CA -1.132 57.008 58.100 0.067 0.000 1.065 42 Y CB 1.895 40.412 38.460 0.094 0.000 1.288 42 Y HN 0.567 nan 8.280 nan 0.000 0.481 43 Q N 1.632 121.501 119.800 0.115 0.000 2.331 43 Q HA 0.400 4.740 4.340 0.000 0.000 0.272 43 Q C -1.257 174.921 176.000 0.297 0.000 1.062 43 Q CA -0.935 54.902 55.803 0.056 0.000 0.806 43 Q CB 2.290 31.060 28.738 0.054 0.000 1.312 43 Q HN 0.923 nan 8.270 nan 0.000 0.431 44 S N 1.494 117.379 115.700 0.309 0.000 2.533 44 S HA 0.084 4.554 4.470 0.000 0.000 0.282 44 S C 0.620 175.498 174.600 0.463 0.000 1.304 44 S CA -0.401 58.065 58.200 0.443 0.000 1.063 44 S CB -0.163 63.209 63.200 0.287 0.000 0.881 44 S HN 0.739 nan 8.310 nan 0.000 0.493 45 c N 2.799 121.638 118.600 0.398 0.000 2.688 45 c HA 0.420 4.990 4.570 0.000 0.000 0.297 45 c C 0.355 174.626 174.090 0.301 0.000 1.308 45 c CA -1.075 55.441 56.329 0.311 0.000 1.726 45 c CB -1.823 40.820 42.510 0.221 0.000 1.982 45 c HN 0.795 nan 8.230 nan 0.000 0.604 46 D N 2.522 123.138 120.400 0.359 0.000 2.313 46 D HA 0.261 4.902 4.640 0.000 0.000 0.239 46 D C -1.128 175.452 176.300 0.467 0.000 1.142 46 D CA -2.095 52.092 54.000 0.311 0.000 0.847 46 D CB 1.712 42.655 40.800 0.239 0.000 1.082 46 D HN 0.098 nan 8.370 nan 0.000 0.480 47 P HA -0.109 nan 4.420 nan 0.000 0.220 47 P C 1.730 179.318 177.300 0.481 0.000 1.148 47 P CA 0.700 64.012 63.100 0.353 0.000 0.803 47 P CB 0.372 32.173 31.700 0.169 0.000 0.782 48 L N -1.237 120.208 121.223 0.369 0.000 2.083 48 L HA -0.084 4.256 4.340 0.000 0.000 0.209 48 L C 1.485 178.565 176.870 0.351 0.000 1.083 48 L CA 1.207 56.234 54.840 0.312 0.000 0.752 48 L CB -0.580 41.584 42.059 0.173 0.000 0.899 48 L HN 0.221 nan 8.230 nan 0.000 0.433 49 Q N -2.355 117.546 119.800 0.168 0.000 2.647 49 Q HA 0.261 4.601 4.340 0.000 0.000 0.283 49 Q C -1.637 173.720 176.000 -1.072 0.000 0.943 49 Q CA -0.877 54.609 55.803 -0.528 0.000 0.813 49 Q CB 1.655 30.267 28.738 -0.210 0.000 1.477 49 Q HN -0.191 nan 8.270 nan 0.000 0.393 50 D N 0.333 119.922 120.400 -1.350 0.000 2.432 50 D HA 0.727 5.367 4.640 0.000 0.000 0.258 50 D C -0.934 175.262 176.300 -0.173 0.000 1.146 50 D CA -0.114 53.430 54.000 -0.761 0.000 1.015 50 D CB 1.000 41.431 40.800 -0.615 0.000 1.107 50 D HN 0.473 nan 8.370 nan 0.000 0.529 51 F N -2.253 117.631 119.950 -0.109 0.000 2.711 51 F HA 0.675 5.202 4.527 -0.000 0.000 0.313 51 F C -0.508 175.282 175.800 -0.016 0.000 1.141 51 F CA -1.209 56.734 58.000 -0.096 0.000 0.941 51 F CB 1.127 40.076 39.000 -0.086 0.000 1.349 51 F HN 0.252 nan 8.300 nan 0.000 0.464 52 G N 1.247 110.099 108.800 0.087 0.000 2.372 52 G HA2 0.633 4.593 3.960 0.000 0.000 0.323 52 G HA3 0.633 4.593 3.960 0.000 0.000 0.323 52 G C -2.344 172.675 174.900 0.198 0.000 1.152 52 G CA -0.809 44.312 45.100 0.036 0.000 0.906 52 G HN 0.933 nan 8.290 nan 0.000 0.460 53 L N 1.765 123.072 121.223 0.139 0.000 2.470 53 L HA 0.784 5.124 4.340 0.000 0.000 0.268 53 L C -0.580 176.374 176.870 0.140 0.000 0.964 53 L CA -0.486 54.431 54.840 0.128 0.000 0.839 53 L CB 2.292 44.282 42.059 -0.115 0.000 1.276 53 L HN 0.531 nan 8.230 nan 0.000 0.403 54 S N 4.865 120.644 115.700 0.132 0.000 2.536 54 S HA 0.825 5.295 4.470 0.000 0.000 0.287 54 S C -1.072 173.580 174.600 0.086 0.000 1.101 54 S CA -0.530 57.741 58.200 0.117 0.000 0.950 54 S CB 1.088 64.354 63.200 0.109 0.000 1.056 54 S HN 0.533 nan 8.310 nan 0.000 0.481 55 I N 3.306 123.921 120.570 0.074 0.000 2.406 55 I HA 0.388 4.558 4.170 0.000 0.000 0.290 55 I C -0.624 175.518 176.117 0.042 0.000 0.999 55 I CA -0.767 60.562 61.300 0.049 0.000 1.124 55 I CB 1.826 39.848 38.000 0.037 0.000 1.289 55 I HN 0.513 nan 8.210 nan 0.000 0.441 56 D N 6.617 127.035 120.400 0.030 0.000 2.255 56 D HA 0.135 4.775 4.640 0.000 0.000 0.249 56 D C 0.047 176.357 176.300 0.017 0.000 1.078 56 D CA 0.082 54.096 54.000 0.025 0.000 0.896 56 D CB 1.310 42.121 40.800 0.019 0.000 1.194 56 D HN 0.411 nan 8.370 nan 0.000 0.429 57 Q N -0.530 119.280 119.800 0.017 0.000 2.487 57 Q HA -0.175 4.165 4.340 0.000 0.000 0.279 57 Q C -0.437 175.569 176.000 0.010 0.000 1.228 57 Q CA 0.361 56.171 55.803 0.012 0.000 0.873 57 Q CB -2.387 26.355 28.738 0.007 0.000 1.260 57 Q HN 0.531 nan 8.270 nan 0.000 0.471 58 c N 1.503 120.112 118.600 0.016 0.000 2.665 58 c HA 0.397 4.967 4.570 0.000 0.000 0.416 58 c C 1.274 175.372 174.090 0.012 0.000 1.305 58 c CA 0.739 57.077 56.329 0.014 0.000 1.903 58 c CB 0.135 42.660 42.510 0.024 0.000 2.704 58 c HN 0.722 nan 8.230 nan 0.000 0.629 59 S N 1.998 117.703 115.700 0.007 0.000 2.595 59 S HA 0.346 4.816 4.470 0.000 0.000 0.270 59 S C 0.071 174.673 174.600 0.004 0.000 1.145 59 S CA -0.873 57.332 58.200 0.008 0.000 0.825 59 S CB 1.040 64.242 63.200 0.005 0.000 1.107 59 S HN 0.695 nan 8.310 nan 0.000 0.461 60 K N 0.143 120.549 120.400 0.010 0.000 2.074 60 K HA -0.128 4.192 4.320 0.000 0.000 0.209 60 K C 0.776 177.374 176.600 -0.003 0.000 1.048 60 K CA 1.434 57.728 56.287 0.010 0.000 0.926 60 K CB -0.190 32.321 32.500 0.018 0.000 0.713 60 K HN 0.683 nan 8.250 nan 0.000 0.444 61 Q N 1.513 121.310 119.800 -0.005 0.000 2.423 61 Q HA 0.176 4.516 4.340 0.000 0.000 0.235 61 Q C -0.922 175.066 176.000 -0.019 0.000 1.100 61 Q CA -0.225 55.570 55.803 -0.013 0.000 0.908 61 Q CB 0.372 29.105 28.738 -0.009 0.000 1.312 61 Q HN 0.156 nan 8.270 nan 0.000 0.497 62 I N 4.420 124.971 120.570 -0.031 0.000 2.533 62 I HA -0.009 4.161 4.170 0.000 0.000 0.284 62 I C 0.421 176.516 176.117 -0.036 0.000 1.109 62 I CA -0.223 61.055 61.300 -0.036 0.000 1.412 62 I CB 0.730 38.697 38.000 -0.055 0.000 1.396 62 I HN 0.455 nan 8.210 nan 0.000 0.543 63 Q N 4.413 124.196 119.800 -0.029 0.000 2.306 63 Q HA 0.281 4.621 4.340 0.000 0.000 0.241 63 Q C -0.024 175.954 176.000 -0.036 0.000 0.948 63 Q CA -0.324 55.462 55.803 -0.028 0.000 0.886 63 Q CB 1.122 29.849 28.738 -0.020 0.000 1.227 63 Q HN 0.569 nan 8.270 nan 0.000 0.457 64 S N 1.525 117.204 115.700 -0.036 0.000 2.558 64 S HA -0.061 4.409 4.470 0.000 0.000 0.287 64 S C 0.107 174.684 174.600 -0.038 0.000 1.321 64 S CA 0.080 58.255 58.200 -0.041 0.000 1.048 64 S CB -0.179 63.000 63.200 -0.036 0.000 0.844 64 S HN 0.714 nan 8.310 nan 0.000 0.512 65 N N 0.154 118.826 118.700 -0.046 0.000 2.708 65 N HA -0.164 4.576 4.740 0.000 0.000 0.255 65 N C -0.834 174.660 175.510 -0.027 0.000 1.046 65 N CA -0.073 52.954 53.050 -0.038 0.000 0.715 65 N CB -1.358 37.113 38.487 -0.027 0.000 0.895 65 N HN 0.462 nan 8.380 nan 0.000 0.545 66 L N 0.503 121.705 121.223 -0.034 0.000 2.514 66 L HA 0.007 4.347 4.340 0.000 0.000 0.280 66 L C 0.804 177.669 176.870 -0.007 0.000 1.223 66 L CA 0.475 55.302 54.840 -0.022 0.000 0.864 66 L CB 0.234 42.275 42.059 -0.030 0.000 1.118 66 L HN 0.333 nan 8.230 nan 0.000 0.494 67 N N 3.515 122.214 118.700 -0.001 0.000 2.472 67 N HA 0.524 5.264 4.740 0.000 0.000 0.277 67 N C -0.598 174.922 175.510 0.017 0.000 1.081 67 N CA -0.453 52.599 53.050 0.005 0.000 0.973 67 N CB 1.156 39.638 38.487 -0.009 0.000 1.105 67 N HN 0.424 nan 8.380 nan 0.000 0.470 68 I N -1.840 118.753 120.570 0.038 0.000 3.108 68 I HA 0.641 4.811 4.170 0.000 0.000 0.312 68 I C -0.892 175.252 176.117 0.045 0.000 1.095 68 I CA -1.202 60.133 61.300 0.060 0.000 1.000 68 I CB 2.108 40.157 38.000 0.082 0.000 1.229 68 I HN 0.261 nan 8.210 nan 0.000 0.454 69 R N 2.361 122.901 120.500 0.066 0.000 2.513 69 R HA 0.583 4.923 4.340 0.000 0.000 0.301 69 R C -1.902 174.471 176.300 0.122 0.000 0.968 69 R CA -0.547 55.554 56.100 0.000 0.000 0.872 69 R CB 2.455 32.779 30.300 0.040 0.000 1.177 69 R HN 0.643 nan 8.270 nan 0.000 0.444 70 F N 1.220 121.099 119.950 -0.119 0.000 2.562 70 F HA 0.665 5.192 4.527 0.000 0.000 0.319 70 F C -0.790 175.017 175.800 0.011 0.000 1.154 70 F CA -0.637 57.372 58.000 0.015 0.000 0.931 70 F CB 2.152 41.189 39.000 0.062 0.000 1.198 70 F HN 0.563 nan 8.300 nan 0.000 0.444 71 G N 6.702 115.235 108.800 -0.446 0.000 2.643 71 G HA2 0.704 4.664 3.960 0.000 0.000 0.305 71 G HA3 0.704 4.664 3.960 0.000 0.000 0.305 71 G C -2.090 172.526 174.900 -0.474 0.000 1.387 71 G CA -0.762 44.146 45.100 -0.320 0.000 0.982 71 G HN 0.887 nan 8.290 nan 0.000 0.501 72 I N 0.982 121.311 120.570 -0.401 0.000 2.882 72 I HA 0.462 4.632 4.170 0.000 0.000 0.298 72 I C -1.316 174.722 176.117 -0.132 0.000 1.462 72 I CA -1.171 59.965 61.300 -0.273 0.000 1.000 72 I CB 2.408 40.157 38.000 -0.417 0.000 1.340 72 I HN 0.388 nan 8.210 nan 0.000 0.462 73 I N 6.363 126.889 120.570 -0.074 0.000 2.315 73 I HA 0.301 4.471 4.170 0.000 0.000 0.291 73 I C -0.336 175.770 176.117 -0.018 0.000 1.006 73 I CA -0.483 60.793 61.300 -0.039 0.000 1.265 73 I CB 1.150 39.133 38.000 -0.027 0.000 1.387 73 I HN 0.301 nan 8.210 nan 0.000 0.475 74 L N 7.064 128.283 121.223 -0.006 0.000 2.410 74 L HA 0.200 4.540 4.340 0.000 0.000 0.273 74 L C 1.126 178.011 176.870 0.024 0.000 1.152 74 L CA -0.153 54.698 54.840 0.019 0.000 0.855 74 L CB 0.392 42.464 42.059 0.021 0.000 1.129 74 L HN 0.635 nan 8.230 nan 0.000 0.463 75 R N 1.484 122.007 120.500 0.037 0.000 2.397 75 R HA 0.227 4.567 4.340 0.000 0.000 0.241 75 R C -0.276 176.053 176.300 0.048 0.000 0.914 75 R CA 0.036 56.162 56.100 0.043 0.000 1.071 75 R CB 0.642 30.973 30.300 0.052 0.000 1.116 75 R HN 0.585 nan 8.270 nan 0.000 0.524 76 Q N 0.549 120.379 119.800 0.050 0.000 2.389 76 Q HA 0.278 4.618 4.340 0.000 0.000 0.277 76 Q C -0.962 175.067 176.000 0.047 0.000 1.082 76 Q CA -0.675 55.160 55.803 0.053 0.000 0.810 76 Q CB 2.384 31.162 28.738 0.067 0.000 1.374 76 Q HN -0.036 nan 8.270 nan 0.000 0.422 77 D N 1.580 122.006 120.400 0.043 0.000 2.372 77 D HA 0.321 4.961 4.640 0.000 0.000 0.243 77 D C -0.047 176.278 176.300 0.041 0.000 1.121 77 D CA 0.279 54.301 54.000 0.037 0.000 0.898 77 D CB 1.002 41.822 40.800 0.033 0.000 1.202 77 D HN 0.320 nan 8.370 nan 0.000 0.428 78 I N 1.824 122.413 120.570 0.031 0.000 2.410 78 I HA 0.246 4.416 4.170 0.000 0.000 0.286 78 I C 1.265 177.386 176.117 0.007 0.000 1.009 78 I CA -0.516 60.800 61.300 0.025 0.000 1.111 78 I CB 1.839 39.856 38.000 0.029 0.000 1.262 78 I HN 0.145 nan 8.210 nan 0.000 0.443 79 R N 3.461 123.965 120.500 0.007 0.000 2.142 79 R HA 0.271 4.611 4.340 0.000 0.000 0.204 79 R C 0.004 176.274 176.300 -0.051 0.000 1.059 79 R CA 0.498 56.594 56.100 -0.007 0.000 1.055 79 R CB 0.428 30.736 30.300 0.015 0.000 0.976 79 R HN 0.457 nan 8.270 nan 0.000 0.483 80 K N 0.479 120.836 120.400 -0.072 0.000 2.385 80 K HA 0.454 4.774 4.320 0.000 0.000 0.248 80 K C -1.653 174.711 176.600 -0.393 0.000 0.955 80 K CA -0.876 55.262 56.287 -0.250 0.000 0.816 80 K CB 2.510 34.888 32.500 -0.204 0.000 1.250 80 K HN -0.203 nan 8.250 nan 0.000 0.434 81 L N 2.136 122.908 121.223 -0.752 0.000 2.431 81 L HA 0.602 4.942 4.340 0.000 0.000 0.266 81 L C -1.925 174.282 176.870 -1.106 0.000 0.978 81 L CA -0.330 54.102 54.840 -0.680 0.000 0.822 81 L CB 1.252 43.074 42.059 -0.396 0.000 1.310 81 L HN 0.532 nan 8.230 nan 0.000 0.409 82 F N 4.900 124.563 119.950 -0.479 0.000 2.565 82 F HA 0.678 5.206 4.527 0.000 0.000 0.313 82 F C -0.827 174.589 175.800 -0.640 0.000 1.091 82 F CA -0.778 56.845 58.000 -0.628 0.000 0.915 82 F CB 1.989 40.417 39.000 -0.953 0.000 1.208 82 F HN 0.293 nan 8.300 nan 0.000 0.453 83 L N 3.026 124.127 121.223 -0.204 0.000 2.349 83 L HA 0.649 4.989 4.340 0.000 0.000 0.278 83 L C -1.438 175.462 176.870 0.051 0.000 0.996 83 L CA -0.275 54.505 54.840 -0.099 0.000 0.825 83 L CB 1.027 43.057 42.059 -0.047 0.000 1.243 83 L HN 0.437 nan 8.230 nan 0.000 0.412 84 D N 5.530 126.007 120.400 0.130 0.000 2.256 84 D HA 0.617 5.257 4.640 0.000 0.000 0.246 84 D C -0.632 175.801 176.300 0.222 0.000 1.042 84 D CA 0.266 54.396 54.000 0.216 0.000 0.841 84 D CB 2.224 43.188 40.800 0.273 0.000 1.223 84 D HN 0.457 nan 8.370 nan 0.000 0.470 85 I N 1.014 121.754 120.570 0.283 0.000 2.498 85 I HA 0.296 4.466 4.170 0.000 0.000 0.290 85 I C -0.397 175.807 176.117 0.145 0.000 1.032 85 I CA -0.586 60.818 61.300 0.173 0.000 1.073 85 I CB 2.331 40.380 38.000 0.081 0.000 1.251 85 I HN 0.065 nan 8.210 nan 0.000 0.426 86 T N 6.554 121.167 114.554 0.098 0.000 2.792 86 T HA 0.573 4.923 4.350 0.000 0.000 0.280 86 T C -0.823 173.918 174.700 0.068 0.000 0.990 86 T CA -0.413 61.738 62.100 0.084 0.000 0.960 86 T CB 1.660 70.575 68.868 0.079 0.000 0.939 86 T HN 0.260 nan 8.240 nan 0.000 0.439 87 L N 4.744 126.005 121.223 0.063 0.000 2.356 87 L HA 0.744 5.084 4.340 0.000 0.000 0.277 87 L C -1.074 175.848 176.870 0.086 0.000 0.996 87 L CA -0.469 54.410 54.840 0.065 0.000 0.822 87 L CB 1.181 43.259 42.059 0.031 0.000 1.256 87 L HN 0.577 nan 8.230 nan 0.000 0.413 88 M N 4.055 123.721 119.600 0.111 0.000 2.619 88 M HA 0.866 5.346 4.480 0.000 0.000 0.297 88 M C -0.904 175.477 176.300 0.135 0.000 1.229 88 M CA -0.687 54.675 55.300 0.103 0.000 0.860 88 M CB 2.007 34.650 32.600 0.071 0.000 1.741 88 M HN 0.711 nan 8.290 nan 0.000 0.462 89 A N 1.053 123.922 122.820 0.082 0.000 2.488 89 A HA 0.618 4.938 4.320 0.000 0.000 0.295 89 A C -0.462 177.106 177.584 -0.026 0.000 1.045 89 A CA -0.653 51.380 52.037 -0.005 0.000 0.703 89 A CB 1.036 20.017 19.000 -0.032 0.000 1.271 89 A HN 0.873 nan 8.150 nan 0.000 0.400 90 K N 1.200 121.566 120.400 -0.056 0.000 3.071 90 K HA -0.214 4.106 4.320 0.000 0.000 0.265 90 K C 1.053 177.644 176.600 -0.015 0.000 1.060 90 K CA 1.306 57.568 56.287 -0.042 0.000 0.767 90 K CB -1.734 30.737 32.500 -0.049 0.000 1.241 90 K HN 2.518 nan 8.250 nan 0.000 0.486 91 G N -1.138 107.659 108.800 -0.003 0.000 2.184 91 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 91 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 91 G C 0.043 174.951 174.900 0.014 0.000 0.975 91 G CA 0.478 45.582 45.100 0.006 0.000 0.642 91 G HN 0.405 nan 8.290 nan 0.000 0.536 92 S N -0.412 115.299 115.700 0.017 0.000 2.509 92 S HA 0.675 5.145 4.470 0.000 0.000 0.297 92 S C 0.259 174.882 174.600 0.038 0.000 1.118 92 S CA 0.261 58.476 58.200 0.024 0.000 1.074 92 S CB 1.831 65.044 63.200 0.021 0.000 1.038 92 S HN 0.832 nan 8.310 nan 0.000 0.498 93 S N 1.690 117.412 115.700 0.037 0.000 2.510 93 S HA 0.271 4.742 4.470 0.000 0.000 0.279 93 S C 0.928 175.558 174.600 0.050 0.000 1.284 93 S CA -0.516 57.711 58.200 0.045 0.000 1.059 93 S CB -0.294 62.929 63.200 0.038 0.000 0.901 93 S HN 0.587 nan 8.310 nan 0.000 0.491 94 I N 3.838 124.445 120.570 0.062 0.000 2.512 94 I HA 0.200 4.370 4.170 0.000 0.000 0.247 94 I C -0.189 175.957 176.117 0.048 0.000 1.094 94 I CA 0.245 61.581 61.300 0.060 0.000 1.427 94 I CB 0.039 38.087 38.000 0.079 0.000 1.149 94 I HN 0.605 nan 8.210 nan 0.000 0.438 95 L N -2.337 118.917 121.223 0.051 0.000 2.582 95 L HA 0.605 4.945 4.340 0.000 0.000 0.257 95 L C -1.590 175.324 176.870 0.074 0.000 0.974 95 L CA -0.779 54.094 54.840 0.056 0.000 0.851 95 L CB 1.394 43.482 42.059 0.048 0.000 1.424 95 L HN -0.166 nan 8.230 nan 0.000 0.412 96 N N 1.119 119.872 118.700 0.088 0.000 2.314 96 N HA 0.561 5.301 4.740 0.000 0.000 0.304 96 N C -1.877 173.734 175.510 0.169 0.000 1.073 96 N CA -0.247 52.869 53.050 0.110 0.000 0.822 96 N CB 2.336 40.867 38.487 0.073 0.000 1.280 96 N HN 0.863 nan 8.380 nan 0.000 0.489 97 Y N -0.033 120.287 120.300 0.033 0.000 2.492 97 Y HA 0.523 5.073 4.550 -0.000 0.000 0.346 97 Y C -1.119 174.819 175.900 0.063 0.000 0.997 97 Y CA -0.548 57.576 58.100 0.039 0.000 1.025 97 Y CB 1.759 40.228 38.460 0.016 0.000 1.263 97 Y HN 0.429 nan 8.280 nan 0.000 0.454 98 S N 5.593 121.001 115.700 -0.486 0.000 2.614 98 S HA 0.557 5.028 4.470 0.000 0.000 0.275 98 S C -2.429 171.897 174.600 -0.455 0.000 1.161 98 S CA -0.361 57.639 58.200 -0.332 0.000 0.969 98 S CB 0.615 63.744 63.200 -0.118 0.000 1.059 98 S HN 0.645 nan 8.310 nan 0.000 0.482 99 Y N 5.300 125.315 120.300 -0.475 0.000 2.433 99 Y HA 0.557 5.107 4.550 -0.000 0.000 0.337 99 Y C -2.630 173.193 175.900 -0.129 0.000 1.026 99 Y CA -1.683 56.215 58.100 -0.336 0.000 1.037 99 Y CB 2.306 40.532 38.460 -0.389 0.000 1.245 99 Y HN 0.463 nan 8.280 nan 0.000 0.443 100 P HA 0.242 nan 4.420 nan 0.000 0.287 100 P C -0.062 177.028 177.300 -0.350 0.000 1.281 100 P CA 0.039 62.943 63.100 -0.328 0.000 0.781 100 P CB 1.413 32.979 31.700 -0.224 0.000 0.903 101 L N 2.440 123.443 121.223 -0.367 0.000 2.477 101 L HA 0.172 4.513 4.340 0.000 0.000 0.220 101 L C 1.014 177.744 176.870 -0.233 0.000 1.106 101 L CA 0.430 55.129 54.840 -0.235 0.000 0.851 101 L CB -0.160 41.704 42.059 -0.324 0.000 0.994 101 L HN 0.581 nan 8.230 nan 0.000 0.462 110 S N 4.017 119.423 115.700 -0.489 0.000 2.843 110 S HA 0.506 4.976 4.470 0.000 0.000 0.301 110 S C 0.384 174.785 174.600 -0.331 0.000 1.206 110 S CA -0.614 57.392 58.200 -0.324 0.000 0.875 110 S CB 0.754 63.902 63.200 -0.088 0.000 1.248 110 S HN 0.365 nan 8.310 nan 0.000 0.555 111 F N 1.178 120.984 119.950 -0.241 0.000 2.126 111 F HA 0.060 4.587 4.527 0.000 0.000 0.299 111 F C 1.775 177.468 175.800 -0.177 0.000 1.096 111 F CA 0.974 58.858 58.000 -0.195 0.000 1.255 111 F CB -0.253 38.636 39.000 -0.185 0.000 0.997 111 F HN 0.489 nan 8.300 nan 0.000 0.479 112 c N 0.587 119.203 118.600 0.025 0.000 2.644 112 c HA 0.426 4.996 4.570 0.000 0.000 0.417 112 c C 1.517 175.573 174.090 -0.055 0.000 1.304 112 c CA 0.526 56.834 56.329 -0.034 0.000 2.035 112 c CB -0.014 42.454 42.510 -0.069 0.000 2.673 112 c HN 0.836 nan 8.230 nan 0.000 0.602 113 G N 2.685 111.466 108.800 -0.032 0.000 2.176 113 G HA2 -0.185 3.775 3.960 0.000 0.000 0.253 113 G HA3 -0.185 3.775 3.960 0.000 0.000 0.253 113 G C 0.070 174.958 174.900 -0.020 0.000 0.979 113 G CA -0.100 44.990 45.100 -0.017 0.000 0.641 113 G HN 0.644 nan 8.290 nan 0.000 0.530 114 R N 0.555 121.032 120.500 -0.039 0.000 2.594 114 R HA 0.730 5.070 4.340 0.000 0.000 0.272 114 R C 0.934 177.231 176.300 -0.004 0.000 1.074 114 R CA 0.042 56.117 56.100 -0.043 0.000 1.105 114 R CB 0.300 30.565 30.300 -0.057 0.000 1.008 114 R HN 0.485 nan 8.270 nan 0.000 0.472 115 R N 1.622 122.122 120.500 0.000 0.000 2.778 115 R HA 0.336 4.676 4.340 0.000 0.000 0.277 115 R C -0.401 175.908 176.300 0.014 0.000 0.977 115 R CA -1.042 55.066 56.100 0.014 0.000 0.950 115 R CB 1.615 31.926 30.300 0.019 0.000 1.165 115 R HN 0.397 nan 8.270 nan 0.000 0.474 116 K N 0.664 121.077 120.400 0.021 0.000 2.543 116 K HA -0.114 4.206 4.320 0.000 0.000 0.279 116 K C 0.905 177.515 176.600 0.017 0.000 1.001 116 K CA 1.610 57.910 56.287 0.022 0.000 1.088 116 K CB 0.162 32.677 32.500 0.026 0.000 0.863 116 K HN 0.946 nan 8.250 nan 0.000 0.488 117 G N 2.204 111.013 108.800 0.014 0.000 2.241 117 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 117 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 117 G C -0.141 174.760 174.900 0.002 0.000 0.998 117 G CA -0.119 44.987 45.100 0.010 0.000 0.621 117 G HN 0.662 nan 8.290 nan 0.000 0.519 118 E N 1.243 121.442 120.200 -0.002 0.000 2.376 118 E HA 0.280 4.630 4.350 0.000 0.000 0.266 118 E C 0.282 176.869 176.600 -0.023 0.000 1.009 118 E CA 0.189 56.582 56.400 -0.012 0.000 0.902 118 E CB 0.345 30.031 29.700 -0.023 0.000 0.972 118 E HN 0.521 nan 8.360 nan 0.000 0.439 119 Q N 2.803 122.590 119.800 -0.021 0.000 2.322 119 Q HA 0.261 4.601 4.340 0.000 0.000 0.256 119 Q C -0.396 175.586 176.000 -0.029 0.000 0.960 119 Q CA -0.366 55.421 55.803 -0.026 0.000 0.934 119 Q CB 0.965 29.692 28.738 -0.017 0.000 1.200 119 Q HN 0.304 nan 8.270 nan 0.000 0.435 120 I N 3.048 123.588 120.570 -0.051 0.000 2.359 120 I HA 0.269 4.439 4.170 0.000 0.000 0.294 120 I C -0.704 175.424 176.117 0.019 0.000 0.987 120 I CA -0.735 60.524 61.300 -0.069 0.000 1.225 120 I CB 0.652 38.586 38.000 -0.111 0.000 1.366 120 I HN 0.598 nan 8.210 nan 0.000 0.466 121 Y N 7.586 127.853 120.300 -0.054 0.000 2.346 121 Y HA 0.428 4.978 4.550 0.000 0.000 0.332 121 Y C -1.645 174.326 175.900 0.117 0.000 0.985 121 Y CA -0.970 57.135 58.100 0.007 0.000 1.112 121 Y CB 1.475 39.924 38.460 -0.019 0.000 1.170 121 Y HN 0.501 nan 8.280 nan 0.000 0.447 122 Y N 5.307 125.338 120.300 -0.449 0.000 2.328 122 Y HA 0.806 5.357 4.550 0.000 0.000 0.336 122 Y C -1.354 174.271 175.900 -0.459 0.000 0.960 122 Y CA -0.843 57.126 58.100 -0.218 0.000 1.134 122 Y CB 1.307 39.890 38.460 0.204 0.000 1.166 122 Y HN 0.771 nan 8.280 nan 0.000 0.464 123 A N 4.583 126.866 122.820 -0.895 0.000 2.357 123 A HA 0.891 5.212 4.320 0.000 0.000 0.295 123 A C -0.314 176.815 177.584 -0.759 0.000 1.121 123 A CA 0.132 51.785 52.037 -0.639 0.000 0.742 123 A CB 0.559 19.412 19.000 -0.246 0.000 1.181 123 A HN 1.423 nan 8.150 nan 0.000 0.454 124 G N 1.969 110.394 108.800 -0.624 0.000 2.317 124 G HA2 0.579 4.539 3.960 0.000 0.000 0.293 124 G HA3 0.579 4.539 3.960 0.000 0.000 0.293 124 G C -3.574 171.318 174.900 -0.012 0.000 1.287 124 G CA -0.466 44.416 45.100 -0.363 0.000 0.850 124 G HN 0.545 nan 8.290 nan 0.000 0.515 125 P HA 0.520 nan 4.420 nan 0.000 0.279 125 P C 0.087 177.454 177.300 0.113 0.000 1.252 125 P CA -0.300 62.845 63.100 0.075 0.000 0.811 125 P CB 1.699 33.419 31.700 0.033 0.000 1.035 126 V N -1.467 118.458 119.914 0.019 0.000 2.994 126 V HA 0.570 4.690 4.120 0.000 0.000 0.318 126 V C 0.174 176.219 176.094 -0.082 0.000 1.085 126 V CA -0.899 61.365 62.300 -0.059 0.000 0.998 126 V CB 1.469 33.226 31.823 -0.110 0.000 1.063 126 V HN 0.311 nan 8.190 nan 0.000 0.447 127 N N 3.418 122.041 118.700 -0.127 0.000 3.271 127 N HA 0.197 4.937 4.740 0.000 0.000 0.303 127 N C -0.439 174.982 175.510 -0.148 0.000 1.415 127 N CA -0.148 52.827 53.050 -0.124 0.000 1.159 127 N CB -0.278 38.131 38.487 -0.129 0.000 1.432 127 N HN 0.939 nan 8.380 nan 0.000 0.521 128 N N 0.405 119.026 118.700 -0.133 0.000 2.509 128 N HA 0.380 5.121 4.740 0.000 0.000 0.287 128 N C -2.842 172.605 175.510 -0.105 0.000 1.121 128 N CA -1.047 51.917 53.050 -0.143 0.000 0.977 128 N CB 1.648 40.049 38.487 -0.143 0.000 1.167 128 N HN 0.028 nan 8.380 nan 0.000 0.476 129 P HA 0.162 nan 4.420 nan 0.000 0.276 129 P C 0.365 177.621 177.300 -0.073 0.000 1.244 129 P CA -0.221 62.833 63.100 -0.077 0.000 0.801 129 P CB 0.462 32.119 31.700 -0.072 0.000 1.006 130 G N 0.881 109.647 108.800 -0.056 0.000 2.491 130 G HA2 0.421 4.381 3.960 0.000 0.000 0.242 130 G HA3 0.421 4.381 3.960 0.000 0.000 0.242 130 G C -1.143 173.725 174.900 -0.054 0.000 1.266 130 G CA -0.010 45.059 45.100 -0.050 0.000 0.844 130 G HN 0.530 nan 8.290 nan 0.000 0.571 131 L N 0.758 121.947 121.223 -0.057 0.000 2.543 131 L HA 0.428 4.768 4.340 0.000 0.000 0.265 131 L C -1.387 175.451 176.870 -0.053 0.000 0.945 131 L CA -0.680 54.123 54.840 -0.063 0.000 0.869 131 L CB 2.407 44.412 42.059 -0.091 0.000 1.294 131 L HN 0.475 nan 8.230 nan 0.000 0.405 132 D N 3.760 124.136 120.400 -0.040 0.000 2.393 132 D HA 0.341 4.981 4.640 0.000 0.000 0.232 132 D C -0.414 175.867 176.300 -0.032 0.000 1.192 132 D CA 0.136 54.120 54.000 -0.027 0.000 0.882 132 D CB 1.091 41.883 40.800 -0.013 0.000 1.038 132 D HN 0.314 nan 8.370 nan 0.000 0.499 133 V N 5.275 125.165 119.914 -0.039 0.000 2.415 133 V HA 0.176 4.296 4.120 0.000 0.000 0.267 133 V C -1.819 174.296 176.094 0.035 0.000 1.042 133 V CA -1.495 60.772 62.300 -0.055 0.000 1.000 133 V CB 0.295 32.068 31.823 -0.083 0.000 1.015 133 V HN 0.440 nan 8.190 nan 0.000 0.478 134 P HA 0.074 nan 4.420 nan 0.000 0.268 134 P C -0.141 177.272 177.300 0.190 0.000 1.205 134 P CA -0.264 62.912 63.100 0.126 0.000 0.771 134 P CB 0.387 32.171 31.700 0.140 0.000 0.858 135 Q N 1.470 121.336 119.800 0.111 0.000 2.304 135 Q HA 0.295 4.635 4.340 0.000 0.000 0.315 135 Q C 0.387 176.420 176.000 0.055 0.000 1.075 135 Q CA 1.212 57.066 55.803 0.084 0.000 0.988 135 Q CB -0.361 28.403 28.738 0.042 0.000 1.146 135 Q HN 0.770 nan 8.270 nan 0.000 0.383 136 G N 2.818 111.631 108.800 0.020 0.000 2.357 136 G HA2 -0.046 3.914 3.960 0.000 0.000 0.289 136 G HA3 -0.046 3.914 3.960 0.000 0.000 0.289 136 G C -1.855 172.914 174.900 -0.217 0.000 1.302 136 G CA -0.547 44.469 45.100 -0.141 0.000 0.936 136 G HN 0.666 nan 8.290 nan 0.000 0.513 137 E N -0.676 119.280 120.200 -0.407 0.000 2.199 137 E HA 0.713 5.063 4.350 0.000 0.000 0.269 137 E C -1.421 174.845 176.600 -0.557 0.000 0.899 137 E CA -0.804 55.423 56.400 -0.288 0.000 0.772 137 E CB 1.424 31.042 29.700 -0.136 0.000 1.155 137 E HN 0.467 nan 8.360 nan 0.000 0.408 138 Y N 1.416 121.727 120.300 0.017 0.000 2.545 138 Y HA 0.341 4.891 4.550 -0.000 0.000 0.348 138 Y C -0.636 175.279 175.900 0.025 0.000 1.002 138 Y CA -1.062 57.048 58.100 0.018 0.000 1.039 138 Y CB 2.110 40.578 38.460 0.014 0.000 1.271 138 Y HN 0.414 nan 8.280 nan 0.000 0.467 139 Q N 2.096 122.001 119.800 0.176 0.000 2.316 139 Q HA 0.654 4.994 4.340 0.000 0.000 0.264 139 Q C -1.696 174.377 176.000 0.121 0.000 0.987 139 Q CA -0.628 55.248 55.803 0.122 0.000 0.852 139 Q CB 2.530 31.317 28.738 0.082 0.000 1.287 139 Q HN 0.536 nan 8.270 nan 0.000 0.448 140 L N 2.742 124.030 121.223 0.108 0.000 2.409 140 L HA 0.645 4.985 4.340 0.000 0.000 0.272 140 L C -2.041 174.887 176.870 0.096 0.000 0.980 140 L CA -0.815 54.078 54.840 0.088 0.000 0.826 140 L CB 1.754 43.855 42.059 0.070 0.000 1.268 140 L HN 0.662 nan 8.230 nan 0.000 0.407 141 L N 5.760 127.036 121.223 0.088 0.000 2.313 141 L HA 0.704 5.044 4.340 0.000 0.000 0.283 141 L C -1.602 175.324 176.870 0.092 0.000 1.013 141 L CA -0.141 54.760 54.840 0.101 0.000 0.816 141 L CB 1.499 43.617 42.059 0.097 0.000 1.236 141 L HN 0.592 nan 8.230 nan 0.000 0.419 142 L N 4.919 126.200 121.223 0.097 0.000 2.333 142 L HA 0.610 4.950 4.340 0.000 0.000 0.280 142 L C -0.581 176.337 176.870 0.079 0.000 1.004 142 L CA -0.407 54.472 54.840 0.064 0.000 0.820 142 L CB 1.751 43.818 42.059 0.012 0.000 1.247 142 L HN 0.557 nan 8.230 nan 0.000 0.416 143 E N 4.463 124.721 120.200 0.096 0.000 2.218 143 E HA 0.539 4.889 4.350 0.000 0.000 0.263 143 E C -1.271 175.409 176.600 0.134 0.000 0.879 143 E CA -0.510 55.980 56.400 0.149 0.000 0.762 143 E CB 2.646 32.480 29.700 0.223 0.000 1.166 143 E HN 0.434 nan 8.360 nan 0.000 0.415 144 L N 4.449 125.709 121.223 0.062 0.000 2.296 144 L HA 0.540 4.880 4.340 0.000 0.000 0.286 144 L C -0.985 175.959 176.870 0.123 0.000 1.023 144 L CA -0.870 53.948 54.840 -0.038 0.000 0.812 144 L CB 0.417 42.378 42.059 -0.164 0.000 1.223 144 L HN 0.593 nan 8.230 nan 0.000 0.421 145 Y N 1.415 121.747 120.300 0.054 0.000 2.615 145 Y HA 0.607 5.157 4.550 -0.000 0.000 0.341 145 Y C -0.630 175.377 175.900 0.178 0.000 1.089 145 Y CA -1.523 56.635 58.100 0.097 0.000 1.049 145 Y CB 0.861 39.373 38.460 0.086 0.000 1.296 145 Y HN 0.585 nan 8.280 nan 0.000 0.470 146 N N -0.198 118.720 118.700 0.363 0.000 2.681 146 N HA 0.120 4.860 4.740 0.000 0.000 0.311 146 N C 0.715 176.482 175.510 0.430 0.000 1.303 146 N CA -0.033 53.184 53.050 0.279 0.000 0.926 146 N CB 0.049 38.627 38.487 0.151 0.000 1.136 146 N HN 0.845 nan 8.380 nan 0.000 0.592 147 E N -0.827 119.563 120.200 0.316 0.000 2.347 147 E HA -0.118 4.232 4.350 0.000 0.000 0.196 147 E C -0.306 176.404 176.600 0.182 0.000 1.008 147 E CA 0.892 57.486 56.400 0.322 0.000 0.852 147 E CB -0.530 29.289 29.700 0.198 0.000 0.783 147 E HN 0.518 nan 8.360 nan 0.000 0.505 148 N N 1.028 119.819 118.700 0.151 0.000 2.235 148 N HA 0.116 4.856 4.740 0.000 0.000 0.209 148 N C -0.294 175.255 175.510 0.066 0.000 1.122 148 N CA 0.067 53.169 53.050 0.085 0.000 0.845 148 N CB 0.292 38.819 38.487 0.067 0.000 1.004 148 N HN 0.141 nan 8.380 nan 0.000 0.499 149 R N -0.881 119.685 120.500 0.110 0.000 3.875 149 R HA -0.176 4.164 4.340 0.000 0.000 0.321 149 R C -0.208 176.100 176.300 0.013 0.000 1.196 149 R CA 0.826 56.933 56.100 0.012 0.000 0.868 149 R CB -2.267 27.958 30.300 -0.126 0.000 1.333 149 R HN 0.222 nan 8.270 nan 0.000 0.522 150 A N 0.618 123.502 122.820 0.107 0.000 2.328 150 A HA 0.465 4.785 4.320 0.000 0.000 0.284 150 A C 0.479 178.147 177.584 0.141 0.000 1.160 150 A CA -0.155 51.937 52.037 0.091 0.000 0.818 150 A CB 0.664 19.716 19.000 0.087 0.000 1.087 150 A HN 0.149 nan 8.150 nan 0.000 0.504 151 T N 2.750 117.369 114.554 0.107 0.000 2.853 151 T HA 0.222 4.572 4.350 0.000 0.000 0.298 151 T C 1.365 176.138 174.700 0.121 0.000 0.978 151 T CA -0.131 62.050 62.100 0.134 0.000 1.152 151 T CB 0.782 69.712 68.868 0.104 0.000 0.914 151 T HN 0.402 nan 8.240 nan 0.000 0.539 152 V N 2.160 122.146 119.914 0.121 0.000 2.672 152 V HA 0.424 4.544 4.120 0.000 0.000 0.242 152 V C 0.946 177.070 176.094 0.050 0.000 1.059 152 V CA 0.993 63.343 62.300 0.084 0.000 1.081 152 V CB -0.059 31.808 31.823 0.074 0.000 0.752 152 V HN 1.013 nan 8.190 nan 0.000 0.472 153 A N -1.480 121.353 122.820 0.022 0.000 2.594 153 A HA 0.695 5.015 4.320 0.000 0.000 0.295 153 A C -1.553 176.038 177.584 0.012 0.000 1.071 153 A CA -0.309 51.694 52.037 -0.056 0.000 0.685 153 A CB 1.858 20.691 19.000 -0.278 0.000 1.285 153 A HN 0.203 nan 8.150 nan 0.000 0.405 154 c N 1.520 120.180 118.600 0.101 0.000 2.551 154 c HA 0.880 5.450 4.570 0.000 0.000 0.332 154 c C -0.339 173.951 174.090 0.333 0.000 1.139 154 c CA 0.547 56.984 56.329 0.180 0.000 1.328 154 c CB 0.281 42.906 42.510 0.190 0.000 1.903 154 c HN 1.898 nan 8.230 nan 0.000 0.459 155 A N 5.982 128.987 122.820 0.309 0.000 2.398 155 A HA 0.789 5.109 4.320 0.000 0.000 0.301 155 A C -0.872 176.882 177.584 0.282 0.000 1.041 155 A CA -0.465 51.823 52.037 0.418 0.000 0.711 155 A CB 1.000 20.332 19.000 0.553 0.000 1.240 155 A HN 1.036 nan 8.150 nan 0.000 0.420 156 N N 1.534 120.393 118.700 0.265 0.000 2.399 156 N HA 0.721 5.461 4.740 0.000 0.000 0.295 156 N C -0.598 175.035 175.510 0.205 0.000 1.048 156 N CA -0.008 53.159 53.050 0.195 0.000 0.886 156 N CB 2.171 40.745 38.487 0.146 0.000 1.185 156 N HN 0.796 nan 8.380 nan 0.000 0.487 157 A N 1.201 124.125 122.820 0.174 0.000 2.454 157 A HA 0.733 5.053 4.320 0.000 0.000 0.302 157 A C -0.742 176.921 177.584 0.132 0.000 1.079 157 A CA -0.634 51.510 52.037 0.178 0.000 0.731 157 A CB 1.464 20.579 19.000 0.192 0.000 1.299 157 A HN 0.621 nan 8.150 nan 0.000 0.413 158 T N 0.995 115.622 114.554 0.121 0.000 2.807 158 T HA 0.568 4.918 4.350 0.000 0.000 0.279 158 T C -0.882 173.889 174.700 0.118 0.000 0.993 158 T CA -0.305 61.858 62.100 0.106 0.000 0.970 158 T CB 1.302 70.214 68.868 0.073 0.000 0.950 158 T HN 0.531 nan 8.240 nan 0.000 0.441 159 V N 3.604 123.608 119.914 0.150 0.000 2.409 159 V HA 0.533 4.653 4.120 0.000 0.000 0.291 159 V C -0.051 176.167 176.094 0.208 0.000 1.020 159 V CA -0.674 61.724 62.300 0.163 0.000 0.848 159 V CB 1.881 33.795 31.823 0.152 0.000 0.990 159 V HN 0.993 nan 8.190 nan 0.000 0.430 160 T N 3.194 117.834 114.554 0.144 0.000 2.786 160 T HA 0.375 4.725 4.350 0.000 0.000 0.283 160 T C -0.203 174.570 174.700 0.122 0.000 0.992 160 T CA -0.336 61.837 62.100 0.122 0.000 0.954 160 T CB 1.448 70.355 68.868 0.066 0.000 0.934 160 T HN 0.609 nan 8.240 nan 0.000 0.440 161 S N 2.912 118.705 115.700 0.154 0.000 2.437 161 S HA 0.750 5.220 4.470 0.000 0.000 0.305 161 S C -0.055 174.592 174.600 0.079 0.000 1.109 161 S CA -0.542 57.732 58.200 0.122 0.000 1.099 161 S CB 0.239 63.544 63.200 0.174 0.000 1.004 161 S HN 0.859 nan 8.310 nan 0.000 0.475 162 S N 0.000 115.732 115.700 0.054 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.221 58.200 0.036 0.000 1.107 162 S CB 0.000 63.217 63.200 0.029 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517