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 1wlu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRDPFMEALG LKVLHLAPGE AVVAGEVRAD HLNLHGTAHG GFLYALADSA DATA SEQUENCE FALASNTRGP AVALSCRMDY FRPLGAGARV EARAVEVNLS RRTATYRVEV DATA SEQUENCE VSEGKLVALF TGTVFRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 R N 3.118 123.616 120.500 -0.004 0.000 2.514 2 R HA 0.505 4.811 4.340 -0.058 0.000 0.296 2 R C -1.671 174.638 176.300 0.014 0.000 1.012 2 R CA -0.300 55.803 56.100 0.005 0.000 0.897 2 R CB 1.317 31.621 30.300 0.008 0.000 1.184 2 R HN 0.690 nan 8.270 nan 0.000 0.440 3 D N 6.166 126.579 120.400 0.021 0.000 2.461 3 D HA 0.244 4.849 4.640 -0.058 0.000 0.240 3 D C -1.913 174.428 176.300 0.069 0.000 1.094 3 D CA -2.120 51.907 54.000 0.044 0.000 0.868 3 D CB 2.239 43.062 40.800 0.037 0.000 1.062 3 D HN 0.308 nan 8.370 nan 0.000 0.530 4 P HA -0.136 nan 4.420 nan 0.000 0.216 4 P C 1.295 178.700 177.300 0.175 0.000 1.153 4 P CA 0.671 63.835 63.100 0.107 0.000 0.858 4 P CB 0.104 31.863 31.700 0.098 0.000 0.789 5 F N -0.742 119.219 119.950 0.019 0.000 2.146 5 F HA -0.081 4.409 4.527 -0.061 0.000 0.298 5 F C 2.229 178.045 175.800 0.027 0.000 1.096 5 F CA 1.345 59.361 58.000 0.027 0.000 1.275 5 F CB -0.810 38.205 39.000 0.025 0.000 1.008 5 F HN -0.202 nan 8.300 nan 0.000 0.480 6 M N -0.288 119.330 119.600 0.031 0.000 2.117 6 M HA -0.238 4.208 4.480 -0.058 0.000 0.262 6 M C 2.276 178.537 176.300 -0.065 0.000 1.065 6 M CA 2.093 57.346 55.300 -0.078 0.000 1.114 6 M CB -0.652 31.931 32.600 -0.028 0.000 1.361 6 M HN 0.202 nan 8.290 nan 0.000 0.408 7 E N 0.534 120.729 120.200 -0.009 0.000 2.077 7 E HA -0.193 4.123 4.350 -0.058 0.000 0.193 7 E C 1.934 178.536 176.600 0.003 0.000 0.989 7 E CA 1.348 57.750 56.400 0.004 0.000 0.800 7 E CB 0.006 29.720 29.700 0.023 0.000 0.746 7 E HN 0.476 nan 8.360 nan 0.000 0.452 8 A N 0.830 123.652 122.820 0.003 0.000 1.972 8 A HA -0.106 4.179 4.320 -0.058 0.000 0.219 8 A C 2.073 179.652 177.584 -0.008 0.000 1.169 8 A CA 0.947 52.992 52.037 0.013 0.000 0.635 8 A CB -0.414 18.628 19.000 0.070 0.000 0.810 8 A HN 0.327 nan 8.150 nan 0.000 0.446 9 L N -1.310 119.850 121.223 -0.105 0.000 2.591 9 L HA 0.178 4.484 4.340 -0.058 0.000 0.228 9 L C 1.597 178.546 176.870 0.132 0.000 1.133 9 L CA 0.482 55.316 54.840 -0.009 0.000 0.880 9 L CB -0.258 41.650 42.059 -0.251 0.000 1.033 9 L HN 0.574 nan 8.230 nan 0.000 0.450 10 G N 0.814 109.651 108.800 0.062 0.000 2.147 10 G HA2 -0.263 3.662 3.960 -0.058 0.000 0.244 10 G HA3 -0.263 3.662 3.960 -0.058 0.000 0.244 10 G C 0.175 175.110 174.900 0.058 0.000 1.005 10 G CA -0.143 45.001 45.100 0.074 0.000 0.713 10 G HN 0.232 nan 8.290 nan 0.000 0.515 11 L N -0.741 120.488 121.223 0.010 0.000 2.418 11 L HA 0.616 4.921 4.340 -0.058 0.000 0.265 11 L C 0.765 177.627 176.870 -0.014 0.000 1.143 11 L CA -0.164 54.666 54.840 -0.017 0.000 0.809 11 L CB 0.952 42.960 42.059 -0.085 0.000 1.124 11 L HN 0.095 nan 8.230 nan 0.000 0.456 12 K N 1.014 121.406 120.400 -0.014 0.000 2.477 12 K HA 0.578 4.863 4.320 -0.058 0.000 0.255 12 K C -1.449 175.140 176.600 -0.018 0.000 0.952 12 K CA -0.863 55.418 56.287 -0.011 0.000 0.826 12 K CB 2.781 35.282 32.500 0.002 0.000 1.331 12 K HN 0.179 nan 8.250 nan 0.000 0.437 13 V N 3.605 123.509 119.914 -0.018 0.000 2.407 13 V HA 0.181 4.266 4.120 -0.058 0.000 0.278 13 V C 0.821 176.914 176.094 -0.001 0.000 1.037 13 V CA -0.329 61.960 62.300 -0.018 0.000 0.900 13 V CB 0.983 32.788 31.823 -0.030 0.000 0.983 13 V HN 0.685 nan 8.190 nan 0.000 0.459 14 L N 3.697 124.933 121.223 0.021 0.000 2.590 14 L HA 0.385 4.690 4.340 -0.058 0.000 0.227 14 L C 0.570 177.510 176.870 0.117 0.000 1.099 14 L CA 0.401 55.271 54.840 0.050 0.000 0.872 14 L CB 0.132 42.219 42.059 0.047 0.000 1.088 14 L HN 0.671 nan 8.230 nan 0.000 0.479 15 H N -0.068 118.990 119.070 -0.020 0.000 3.121 15 H HA 0.425 4.946 4.556 -0.059 0.000 0.337 15 H C -2.087 173.228 175.328 -0.023 0.000 1.198 15 H CA -0.613 55.425 56.048 -0.017 0.000 1.274 15 H CB 2.692 32.448 29.762 -0.011 0.000 1.954 15 H HN -0.139 nan 8.280 nan 0.000 0.531 16 L N 3.661 124.671 121.223 -0.356 0.000 2.562 16 L HA 0.742 5.047 4.340 -0.058 0.000 0.266 16 L C -1.655 175.080 176.870 -0.226 0.000 0.949 16 L CA 0.065 54.808 54.840 -0.162 0.000 0.879 16 L CB 1.298 43.285 42.059 -0.121 0.000 1.278 16 L HN 0.796 nan 8.230 nan 0.000 0.404 17 A N 4.518 127.310 122.820 -0.046 0.000 2.588 17 A HA 0.935 5.220 4.320 -0.058 0.000 0.290 17 A C -2.991 174.615 177.584 0.035 0.000 1.136 17 A CA -1.437 50.599 52.037 -0.003 0.000 0.681 17 A CB 1.299 20.368 19.000 0.115 0.000 1.282 17 A HN 0.475 nan 8.150 nan 0.000 0.421 18 P HA 0.275 nan 4.420 nan 0.000 0.258 18 P C 0.940 178.286 177.300 0.076 0.000 1.187 18 P CA 2.410 65.535 63.100 0.041 0.000 0.767 18 P CB 0.305 32.025 31.700 0.032 0.000 0.770 19 G N 2.359 111.218 108.800 0.098 0.000 2.162 19 G HA2 -0.229 3.697 3.960 -0.058 0.000 0.260 19 G HA3 -0.229 3.697 3.960 -0.058 0.000 0.260 19 G C -0.095 174.937 174.900 0.220 0.000 0.976 19 G CA 0.414 45.633 45.100 0.198 0.000 0.655 19 G HN 0.661 nan 8.290 nan 0.000 0.533 20 E N -1.384 118.896 120.200 0.132 0.000 2.413 20 E HA 0.816 5.132 4.350 -0.058 0.000 0.277 20 E C -0.608 176.053 176.600 0.101 0.000 0.958 20 E CA -0.727 55.751 56.400 0.130 0.000 0.779 20 E CB 1.888 31.667 29.700 0.131 0.000 1.278 20 E HN 1.555 nan 8.360 nan 0.000 0.456 21 A N 0.960 123.829 122.820 0.082 0.000 2.605 21 A HA 0.574 4.859 4.320 -0.058 0.000 0.294 21 A C -1.691 175.918 177.584 0.041 0.000 1.062 21 A CA -0.670 51.404 52.037 0.062 0.000 0.682 21 A CB 1.911 20.899 19.000 -0.021 0.000 1.278 21 A HN 0.370 nan 8.150 nan 0.000 0.410 22 V N 1.308 121.254 119.914 0.053 0.000 2.531 22 V HA 0.622 4.707 4.120 -0.058 0.000 0.301 22 V C -0.622 175.468 176.094 -0.006 0.000 1.034 22 V CA -0.544 61.767 62.300 0.018 0.000 0.865 22 V CB 1.604 33.451 31.823 0.039 0.000 0.995 22 V HN 0.807 nan 8.190 nan 0.000 0.424 23 V N 3.593 123.480 119.914 -0.045 0.000 2.604 23 V HA 0.932 5.017 4.120 -0.058 0.000 0.305 23 V C 0.181 176.240 176.094 -0.058 0.000 1.043 23 V CA -0.357 61.907 62.300 -0.060 0.000 0.888 23 V CB 1.879 33.641 31.823 -0.102 0.000 0.995 23 V HN 1.036 nan 8.190 nan 0.000 0.429 24 A N 2.821 125.619 122.820 -0.037 0.000 2.423 24 A HA 1.061 5.346 4.320 -0.058 0.000 0.304 24 A C -0.069 177.517 177.584 0.004 0.000 1.104 24 A CA -0.074 51.954 52.037 -0.015 0.000 0.757 24 A CB 2.149 21.154 19.000 0.008 0.000 1.313 24 A HN 1.370 nan 8.150 nan 0.000 0.423 25 G N -0.648 108.181 108.800 0.049 0.000 2.600 25 G HA2 0.554 4.480 3.960 -0.058 0.000 0.293 25 G HA3 0.554 4.480 3.960 -0.058 0.000 0.293 25 G C -1.736 173.277 174.900 0.187 0.000 1.408 25 G CA -0.354 44.823 45.100 0.130 0.000 0.782 25 G HN 0.822 nan 8.290 nan 0.000 0.482 26 E N -0.410 119.928 120.200 0.232 0.000 2.248 26 E HA 0.525 4.840 4.350 -0.058 0.000 0.267 26 E C -0.828 175.879 176.600 0.178 0.000 0.877 26 E CA -0.698 55.805 56.400 0.172 0.000 0.759 26 E CB 2.459 32.215 29.700 0.093 0.000 1.182 26 E HN 0.252 nan 8.360 nan 0.000 0.418 27 V N 5.119 125.095 119.914 0.103 0.000 2.421 27 V HA 0.176 4.261 4.120 -0.058 0.000 0.271 27 V C 0.523 176.567 176.094 -0.083 0.000 1.031 27 V CA 0.255 62.527 62.300 -0.046 0.000 1.032 27 V CB 0.126 31.944 31.823 -0.007 0.000 1.009 27 V HN 0.625 nan 8.190 nan 0.000 0.477 28 R N 3.458 123.820 120.500 -0.231 0.000 2.608 28 R HA 0.622 4.927 4.340 -0.058 0.000 0.255 28 R C 1.531 177.613 176.300 -0.363 0.000 1.086 28 R CA -0.211 55.658 56.100 -0.386 0.000 1.125 28 R CB 0.684 30.608 30.300 -0.626 0.000 1.193 28 R HN 0.641 nan 8.270 nan 0.000 0.553 29 A N 1.186 123.849 122.820 -0.260 0.000 1.940 29 A HA -0.198 4.087 4.320 -0.058 0.000 0.219 29 A C 1.402 178.874 177.584 -0.186 0.000 1.176 29 A CA 2.043 53.977 52.037 -0.172 0.000 0.631 29 A CB -0.589 18.338 19.000 -0.122 0.000 0.814 29 A HN 0.885 nan 8.150 nan 0.000 0.446 30 D N -1.306 118.920 120.400 -0.289 0.000 2.363 30 D HA -0.110 4.495 4.640 -0.058 0.000 0.226 30 D C 0.913 177.136 176.300 -0.127 0.000 1.020 30 D CA 0.837 54.715 54.000 -0.204 0.000 0.892 30 D CB -0.787 39.895 40.800 -0.197 0.000 0.900 30 D HN 0.772 nan 8.370 nan 0.000 0.531 31 H N -0.415 118.537 119.070 -0.196 0.000 2.586 31 H HA 0.296 4.819 4.556 -0.056 0.000 0.273 31 H C 0.558 175.820 175.328 -0.110 0.000 0.997 31 H CA -0.577 55.305 56.048 -0.276 0.000 1.177 31 H CB 0.812 30.099 29.762 -0.792 0.000 1.471 31 H HN -0.019 nan 8.280 nan 0.000 0.538 32 L N 2.130 123.376 121.223 0.038 0.000 2.418 32 L HA 0.107 4.412 4.340 -0.058 0.000 0.265 32 L C 0.479 177.420 176.870 0.118 0.000 1.143 32 L CA -0.735 54.146 54.840 0.068 0.000 0.809 32 L CB 0.556 42.628 42.059 0.021 0.000 1.124 32 L HN 0.374 nan 8.230 nan 0.000 0.456 33 N N 1.346 120.116 118.700 0.117 0.000 2.681 33 N HA 0.222 4.928 4.740 -0.058 0.000 0.311 33 N C 0.648 176.136 175.510 -0.036 0.000 1.303 33 N CA -0.834 52.267 53.050 0.086 0.000 0.926 33 N CB 0.116 38.572 38.487 -0.051 0.000 1.136 33 N HN 0.634 nan 8.380 nan 0.000 0.592 34 L N -3.290 117.826 121.223 -0.179 0.000 2.456 34 L HA 0.112 4.417 4.340 -0.058 0.000 0.224 34 L C 0.776 177.515 176.870 -0.220 0.000 1.148 34 L CA 1.193 55.900 54.840 -0.221 0.000 0.825 34 L CB -0.597 41.286 42.059 -0.294 0.000 0.937 34 L HN 0.419 nan 8.230 nan 0.000 0.450 35 H N 0.965 120.025 119.070 -0.015 0.000 2.563 35 H HA 0.266 4.787 4.556 -0.060 0.000 0.264 35 H C 1.778 177.102 175.328 -0.007 0.000 0.957 35 H CA 0.564 56.601 56.048 -0.018 0.000 1.173 35 H CB 0.689 30.429 29.762 -0.037 0.000 1.420 35 H HN 0.551 nan 8.280 nan 0.000 0.551 36 G N 1.643 110.496 108.800 0.087 0.000 2.141 36 G HA2 -0.278 3.647 3.960 -0.058 0.000 0.242 36 G HA3 -0.278 3.647 3.960 -0.058 0.000 0.242 36 G C 0.586 175.524 174.900 0.064 0.000 0.982 36 G CA 0.612 45.747 45.100 0.058 0.000 0.662 36 G HN 0.643 nan 8.290 nan 0.000 0.527 37 T N -2.435 112.173 114.554 0.089 0.000 2.940 37 T HA 0.847 5.162 4.350 -0.058 0.000 0.288 37 T C 0.518 175.277 174.700 0.098 0.000 1.045 37 T CA 0.291 62.440 62.100 0.083 0.000 1.018 37 T CB 1.919 70.834 68.868 0.078 0.000 1.151 37 T HN 1.797 nan 8.240 nan 0.000 0.529 38 A N 1.990 124.879 122.820 0.114 0.000 2.548 38 A HA 0.189 4.474 4.320 -0.058 0.000 0.247 38 A C 0.604 178.319 177.584 0.218 0.000 1.067 38 A CA -0.126 52.012 52.037 0.169 0.000 0.757 38 A CB -0.813 18.327 19.000 0.234 0.000 0.996 38 A HN 0.922 nan 8.150 nan 0.000 0.504 39 H N 2.358 121.519 119.070 0.151 0.000 2.928 39 H HA 0.044 4.564 4.556 -0.060 0.000 0.338 39 H C 1.626 177.067 175.328 0.188 0.000 1.047 39 H CA 1.231 57.364 56.048 0.142 0.000 1.435 39 H CB 0.956 30.803 29.762 0.143 0.000 1.428 39 H HN 0.704 nan 8.280 nan 0.000 0.590 40 G N 3.263 112.096 108.800 0.055 0.000 2.450 40 G HA2 -0.266 3.660 3.960 -0.058 0.000 0.220 40 G HA3 -0.266 3.660 3.960 -0.058 0.000 0.220 40 G C 1.643 176.823 174.900 0.468 0.000 1.130 40 G CA 0.601 45.794 45.100 0.155 0.000 0.760 40 G HN 0.711 nan 8.290 nan 0.000 0.557 41 G N 0.071 109.279 108.800 0.680 0.000 2.443 41 G HA2 -0.101 3.824 3.960 -0.058 0.000 0.219 41 G HA3 -0.101 3.824 3.960 -0.058 0.000 0.219 41 G C 1.516 176.645 174.900 0.383 0.000 1.131 41 G CA 0.773 46.153 45.100 0.466 0.000 0.775 41 G HN 0.384 nan 8.290 nan 0.000 0.547 42 F N 1.169 121.257 119.950 0.229 0.000 2.128 42 F HA 0.155 4.649 4.527 -0.055 0.000 0.295 42 F C 2.364 178.213 175.800 0.081 0.000 1.100 42 F CA 0.899 58.929 58.000 0.050 0.000 1.260 42 F CB -0.191 38.780 39.000 -0.049 0.000 1.009 42 F HN 0.020 nan 8.300 nan 0.000 0.476 43 L N -0.916 120.384 121.223 0.128 0.000 2.083 43 L HA -0.235 4.070 4.340 -0.058 0.000 0.209 43 L C 2.386 179.255 176.870 -0.003 0.000 1.083 43 L CA 1.649 56.502 54.840 0.022 0.000 0.752 43 L CB -1.071 41.151 42.059 0.271 0.000 0.899 43 L HN 0.254 nan 8.230 nan 0.000 0.433 44 Y N 0.829 121.170 120.300 0.069 0.000 2.200 44 Y HA -0.237 4.264 4.550 -0.081 0.000 0.290 44 Y C 2.530 178.422 175.900 -0.014 0.000 1.137 44 Y CA 1.244 59.392 58.100 0.081 0.000 1.163 44 Y CB -0.229 38.352 38.460 0.200 0.000 0.988 44 Y HN 0.090 nan 8.280 nan 0.000 0.518 45 A N 0.162 123.079 122.820 0.162 0.000 1.940 45 A HA -0.217 4.069 4.320 -0.058 0.000 0.219 45 A C 2.187 179.641 177.584 -0.216 0.000 1.176 45 A CA 1.832 53.907 52.037 0.064 0.000 0.631 45 A CB -1.240 17.815 19.000 0.092 0.000 0.814 45 A HN 0.575 nan 8.150 nan 0.000 0.446 46 L N -0.318 120.664 121.223 -0.401 0.000 1.994 46 L HA -0.067 4.238 4.340 -0.058 0.000 0.208 46 L C 2.705 179.349 176.870 -0.378 0.000 1.071 46 L CA 2.351 56.937 54.840 -0.423 0.000 0.745 46 L CB -0.768 40.987 42.059 -0.506 0.000 0.892 46 L HN 0.329 nan 8.230 nan 0.000 0.431 47 A N -0.893 121.649 122.820 -0.463 0.000 1.902 47 A HA -0.280 4.005 4.320 -0.058 0.000 0.217 47 A C 2.093 179.113 177.584 -0.940 0.000 1.181 47 A CA 1.894 53.515 52.037 -0.694 0.000 0.623 47 A CB -1.092 17.429 19.000 -0.797 0.000 0.818 47 A HN 0.600 nan 8.150 nan 0.000 0.443 48 D N -0.621 119.258 120.400 -0.868 0.000 2.144 48 D HA -0.095 4.510 4.640 -0.058 0.000 0.199 48 D C 2.066 178.260 176.300 -0.177 0.000 0.984 48 D CA 1.580 55.272 54.000 -0.514 0.000 0.834 48 D CB 0.021 40.675 40.800 -0.242 0.000 0.955 48 D HN 0.352 nan 8.370 nan 0.000 0.465 49 S N -0.498 115.086 115.700 -0.193 0.000 2.368 49 S HA -0.091 4.344 4.470 -0.058 0.000 0.224 49 S C 2.070 176.583 174.600 -0.146 0.000 1.029 49 S CA 0.954 59.080 58.200 -0.123 0.000 0.988 49 S CB -0.366 62.762 63.200 -0.120 0.000 0.838 49 S HN 0.460 nan 8.310 nan 0.000 0.462 50 A N 1.057 123.762 122.820 -0.191 0.000 1.930 50 A HA -0.040 4.245 4.320 -0.058 0.000 0.217 50 A C 1.885 179.382 177.584 -0.144 0.000 1.175 50 A CA 1.307 53.251 52.037 -0.156 0.000 0.627 50 A CB -0.818 18.084 19.000 -0.164 0.000 0.815 50 A HN 0.500 nan 8.150 nan 0.000 0.443 51 F N 1.309 121.034 119.950 -0.375 0.000 2.095 51 F HA -0.090 4.419 4.527 -0.030 0.000 0.298 51 F C 2.438 178.047 175.800 -0.318 0.000 1.104 51 F CA 1.156 58.946 58.000 -0.350 0.000 1.232 51 F CB -0.694 38.070 39.000 -0.393 0.000 0.987 51 F HN 0.242 nan 8.300 nan 0.000 0.475 52 A N 0.945 123.559 122.820 -0.343 0.000 1.877 52 A HA -0.128 4.157 4.320 -0.058 0.000 0.216 52 A C 2.386 179.770 177.584 -0.333 0.000 1.186 52 A CA 1.904 53.704 52.037 -0.395 0.000 0.620 52 A CB -1.245 17.651 19.000 -0.173 0.000 0.822 52 A HN 0.508 nan 8.150 nan 0.000 0.443 53 L N -0.885 120.199 121.223 -0.233 0.000 2.017 53 L HA -0.190 4.116 4.340 -0.058 0.000 0.208 53 L C 3.150 179.891 176.870 -0.215 0.000 1.073 53 L CA 1.106 55.838 54.840 -0.181 0.000 0.745 53 L CB -0.642 41.344 42.059 -0.122 0.000 0.894 53 L HN 0.452 nan 8.230 nan 0.000 0.432 54 A N 0.375 123.037 122.820 -0.264 0.000 1.877 54 A HA -0.240 4.045 4.320 -0.058 0.000 0.216 54 A C 2.537 179.864 177.584 -0.428 0.000 1.186 54 A CA 2.244 54.120 52.037 -0.268 0.000 0.620 54 A CB -0.812 18.047 19.000 -0.236 0.000 0.822 54 A HN 0.535 nan 8.150 nan 0.000 0.443 55 S N 0.169 115.388 115.700 -0.802 0.000 2.383 55 S HA -0.148 4.288 4.470 -0.058 0.000 0.227 55 S C 1.560 175.985 174.600 -0.291 0.000 1.026 55 S CA 1.255 59.025 58.200 -0.716 0.000 0.981 55 S CB -0.721 61.935 63.200 -0.906 0.000 0.818 55 S HN 0.620 nan 8.310 nan 0.000 0.472 56 N N 1.701 120.239 118.700 -0.269 0.000 2.550 56 N HA -0.032 4.674 4.740 -0.058 0.000 0.186 56 N C 1.503 176.953 175.510 -0.099 0.000 1.110 56 N CA 1.390 54.346 53.050 -0.156 0.000 0.912 56 N CB -0.294 38.106 38.487 -0.145 0.000 0.968 56 N HN 0.822 nan 8.380 nan 0.000 0.448 57 T N -1.499 112.999 114.554 -0.093 0.000 3.072 57 T HA 0.062 4.377 4.350 -0.058 0.000 0.266 57 T C 1.567 176.253 174.700 -0.024 0.000 1.127 57 T CA 0.490 62.560 62.100 -0.049 0.000 1.107 57 T CB 0.134 68.983 68.868 -0.031 0.000 0.910 57 T HN -0.013 nan 8.240 nan 0.000 0.513 58 R N 1.380 121.869 120.500 -0.018 0.000 2.312 58 R HA 0.491 4.796 4.340 -0.058 0.000 0.205 58 R C 1.279 177.568 176.300 -0.018 0.000 0.904 58 R CA 0.524 56.625 56.100 0.001 0.000 1.052 58 R CB -0.010 30.314 30.300 0.040 0.000 1.014 58 R HN 0.626 nan 8.270 nan 0.000 0.503 59 G N 1.076 109.855 108.800 -0.035 0.000 2.357 59 G HA2 -0.078 3.848 3.960 -0.058 0.000 0.643 59 G HA3 -0.078 3.848 3.960 -0.058 0.000 0.643 59 G C -3.061 171.810 174.900 -0.047 0.000 1.358 59 G CA -1.321 43.757 45.100 -0.037 0.000 0.986 59 G HN -0.189 nan 8.290 nan 0.000 0.620 60 P HA 0.415 nan 4.420 nan 0.000 0.261 60 P C 0.005 177.285 177.300 -0.033 0.000 1.183 60 P CA 1.271 64.351 63.100 -0.032 0.000 0.761 60 P CB 0.946 32.639 31.700 -0.012 0.000 0.785 61 A N 2.828 125.623 122.820 -0.041 0.000 2.574 61 A HA 0.665 4.950 4.320 -0.058 0.000 0.297 61 A C -0.829 176.745 177.584 -0.015 0.000 1.062 61 A CA -0.575 51.447 52.037 -0.027 0.000 0.686 61 A CB 1.454 20.407 19.000 -0.077 0.000 1.285 61 A HN 0.362 nan 8.150 nan 0.000 0.403 62 V N -0.788 119.169 119.914 0.073 0.000 2.823 62 V HA 0.934 5.019 4.120 -0.058 0.000 0.312 62 V C 0.413 176.595 176.094 0.147 0.000 1.072 62 V CA -0.490 61.861 62.300 0.085 0.000 0.937 62 V CB 1.116 33.004 31.823 0.109 0.000 1.013 62 V HN 2.129 nan 8.190 nan 0.000 0.430 63 A N 3.111 126.041 122.820 0.183 0.000 2.498 63 A HA 0.615 4.900 4.320 -0.058 0.000 0.239 63 A C 0.574 178.305 177.584 0.246 0.000 1.068 63 A CA -0.048 52.189 52.037 0.333 0.000 0.766 63 A CB 0.170 19.460 19.000 0.484 0.000 1.003 63 A HN 1.047 nan 8.150 nan 0.000 0.497 64 L N 1.234 122.608 121.223 0.252 0.000 2.488 64 L HA 0.244 4.549 4.340 -0.058 0.000 0.186 64 L C 1.067 178.009 176.870 0.120 0.000 1.124 64 L CA 0.662 55.598 54.840 0.161 0.000 0.838 64 L CB 0.054 42.214 42.059 0.168 0.000 1.107 64 L HN 0.662 nan 8.230 nan 0.000 0.494 65 S N -1.001 114.766 115.700 0.111 0.000 2.571 65 S HA 0.569 5.004 4.470 -0.058 0.000 0.284 65 S C -1.185 173.380 174.600 -0.060 0.000 1.128 65 S CA -0.644 57.575 58.200 0.030 0.000 0.970 65 S CB 1.280 64.487 63.200 0.011 0.000 1.039 65 S HN 0.215 nan 8.310 nan 0.000 0.485 66 C N 3.782 123.003 119.300 -0.133 0.000 2.626 66 C HA 0.716 5.141 4.460 -0.058 0.000 0.310 66 C C -0.241 174.535 174.990 -0.357 0.000 1.191 66 C CA -0.921 57.847 59.018 -0.418 0.000 1.517 66 C CB 1.441 28.916 27.740 -0.443 0.000 2.102 66 C HN 0.976 nan 8.230 nan 0.000 0.479 67 R N 2.201 122.381 120.500 -0.534 0.000 2.599 67 R HA 0.785 5.091 4.340 -0.058 0.000 0.295 67 R C -1.322 174.742 176.300 -0.392 0.000 0.963 67 R CA -0.538 55.367 56.100 -0.325 0.000 0.883 67 R CB 1.397 31.561 30.300 -0.228 0.000 1.171 67 R HN 0.745 nan 8.270 nan 0.000 0.450 68 M N 3.610 123.088 119.600 -0.204 0.000 2.142 68 M HA 0.356 4.801 4.480 -0.058 0.000 0.299 68 M C -1.870 174.218 176.300 -0.353 0.000 0.960 68 M CA -0.311 54.836 55.300 -0.256 0.000 0.920 68 M CB 1.750 34.303 32.600 -0.079 0.000 1.541 68 M HN 0.469 nan 8.290 nan 0.000 0.429 69 D N 4.665 124.787 120.400 -0.463 0.000 2.303 69 D HA 0.258 4.864 4.640 -0.058 0.000 0.236 69 D C -1.397 174.369 176.300 -0.891 0.000 1.068 69 D CA 0.164 53.886 54.000 -0.464 0.000 0.830 69 D CB 0.909 41.537 40.800 -0.287 0.000 1.109 69 D HN 0.519 nan 8.370 nan 0.000 0.496 70 Y N 1.545 121.583 120.300 -0.438 0.000 2.326 70 Y HA 0.186 4.701 4.550 -0.059 0.000 0.337 70 Y C 0.736 176.450 175.900 -0.309 0.000 1.023 70 Y CA -0.662 57.205 58.100 -0.387 0.000 1.143 70 Y CB 0.741 39.123 38.460 -0.130 0.000 1.183 70 Y HN 0.300 nan 8.280 nan 0.000 0.485 71 F N 0.339 120.384 119.950 0.157 0.000 2.592 71 F HA 0.361 4.853 4.527 -0.058 0.000 0.280 71 F C 0.325 176.177 175.800 0.087 0.000 1.083 71 F CA -0.494 57.563 58.000 0.096 0.000 1.365 71 F CB 0.241 39.275 39.000 0.057 0.000 1.100 71 F HN 0.170 nan 8.300 nan 0.000 0.633 72 R N 0.734 121.392 120.500 0.264 0.000 2.621 72 R HA 0.424 4.729 4.340 -0.058 0.000 0.284 72 R C -2.785 173.600 176.300 0.141 0.000 0.998 72 R CA -1.842 54.363 56.100 0.174 0.000 0.895 72 R CB 1.711 32.106 30.300 0.158 0.000 1.195 72 R HN -0.181 nan 8.270 nan 0.000 0.450 73 P HA 0.288 nan 4.420 nan 0.000 0.276 73 P C -0.902 176.454 177.300 0.092 0.000 1.244 73 P CA -0.363 62.788 63.100 0.085 0.000 0.801 73 P CB 1.210 32.937 31.700 0.045 0.000 1.006 74 L N 0.571 121.855 121.223 0.102 0.000 2.381 74 L HA 0.655 4.960 4.340 -0.058 0.000 0.268 74 L C 0.791 177.710 176.870 0.081 0.000 0.997 74 L CA -0.733 54.167 54.840 0.099 0.000 0.818 74 L CB 2.316 44.453 42.059 0.131 0.000 1.310 74 L HN 0.505 nan 8.230 nan 0.000 0.416 75 G N 0.547 109.384 108.800 0.062 0.000 2.552 75 G HA2 0.660 4.585 3.960 -0.058 0.000 0.324 75 G HA3 0.660 4.585 3.960 -0.058 0.000 0.324 75 G C -0.530 174.389 174.900 0.031 0.000 1.217 75 G CA -0.534 44.593 45.100 0.043 0.000 0.989 75 G HN 0.743 nan 8.290 nan 0.000 0.490 76 A N -1.345 121.481 122.820 0.010 0.000 2.540 76 A HA 0.501 4.786 4.320 -0.058 0.000 0.239 76 A C 1.588 179.172 177.584 -0.001 0.000 1.061 76 A CA 1.450 53.479 52.037 -0.013 0.000 0.758 76 A CB -0.360 18.622 19.000 -0.030 0.000 0.991 76 A HN 2.582 nan 8.150 nan 0.000 0.502 77 G N 0.631 109.429 108.800 -0.003 0.000 2.234 77 G HA2 0.147 4.073 3.960 -0.058 0.000 0.235 77 G HA3 0.147 4.073 3.960 -0.058 0.000 0.235 77 G C 0.656 175.575 174.900 0.031 0.000 0.997 77 G CA 0.410 45.516 45.100 0.009 0.000 0.623 77 G HN 2.272 nan 8.290 nan 0.000 0.514 78 A N 1.100 123.948 122.820 0.046 0.000 2.488 78 A HA 0.597 4.883 4.320 -0.058 0.000 0.249 78 A C 0.733 178.367 177.584 0.084 0.000 1.083 78 A CA 0.225 52.301 52.037 0.065 0.000 0.768 78 A CB 0.235 19.284 19.000 0.081 0.000 1.017 78 A HN 0.345 nan 8.150 nan 0.000 0.496 79 R N 1.511 122.055 120.500 0.073 0.000 2.254 79 R HA 0.466 4.771 4.340 -0.058 0.000 0.318 79 R C -0.740 175.609 176.300 0.081 0.000 1.031 79 R CA -0.304 55.841 56.100 0.076 0.000 0.905 79 R CB 1.099 31.430 30.300 0.053 0.000 1.050 79 R HN 0.517 nan 8.270 nan 0.000 0.456 80 V N 2.487 122.458 119.914 0.095 0.000 2.876 80 V HA 0.473 4.558 4.120 -0.058 0.000 0.312 80 V C -0.857 175.257 176.094 0.033 0.000 1.085 80 V CA -0.621 61.723 62.300 0.075 0.000 0.945 80 V CB 2.576 34.465 31.823 0.111 0.000 1.017 80 V HN 0.767 nan 8.190 nan 0.000 0.428 81 E N 3.069 123.275 120.200 0.009 0.000 2.317 81 E HA 0.791 5.107 4.350 -0.058 0.000 0.270 81 E C -1.169 175.404 176.600 -0.045 0.000 0.885 81 E CA -0.860 55.529 56.400 -0.018 0.000 0.760 81 E CB 2.293 31.991 29.700 -0.005 0.000 1.227 81 E HN 0.938 nan 8.360 nan 0.000 0.434 82 A N 2.729 125.503 122.820 -0.076 0.000 2.311 82 A HA 0.523 4.808 4.320 -0.058 0.000 0.306 82 A C -0.724 176.813 177.584 -0.078 0.000 1.189 82 A CA -0.678 51.295 52.037 -0.108 0.000 0.791 82 A CB 0.539 19.424 19.000 -0.191 0.000 1.172 82 A HN 0.549 nan 8.150 nan 0.000 0.481 83 R N 1.982 122.453 120.500 -0.049 0.000 2.239 83 R HA 0.570 4.875 4.340 -0.058 0.000 0.332 83 R C -0.179 176.121 176.300 0.001 0.000 0.988 83 R CA -0.155 55.933 56.100 -0.021 0.000 0.859 83 R CB 1.775 32.069 30.300 -0.011 0.000 1.148 83 R HN 0.727 nan 8.270 nan 0.000 0.482 84 A N 3.131 125.960 122.820 0.016 0.000 2.290 84 A HA 0.596 4.881 4.320 -0.058 0.000 0.310 84 A C -0.003 177.666 177.584 0.142 0.000 1.202 84 A CA -0.643 51.444 52.037 0.082 0.000 0.837 84 A CB 0.864 19.897 19.000 0.054 0.000 1.139 84 A HN 0.545 nan 8.150 nan 0.000 0.509 85 V N 0.262 120.295 119.914 0.198 0.000 2.876 85 V HA 0.643 4.728 4.120 -0.058 0.000 0.312 85 V C -0.350 175.873 176.094 0.216 0.000 1.085 85 V CA -0.876 61.530 62.300 0.178 0.000 0.945 85 V CB 1.603 33.477 31.823 0.085 0.000 1.017 85 V HN 0.934 nan 8.190 nan 0.000 0.428 86 E N 1.585 121.855 120.200 0.116 0.000 2.259 86 E HA 0.447 4.762 4.350 -0.058 0.000 0.281 86 E C -0.004 176.483 176.600 -0.189 0.000 1.037 86 E CA -0.330 55.945 56.400 -0.210 0.000 0.854 86 E CB 1.872 31.494 29.700 -0.130 0.000 1.051 86 E HN 0.663 nan 8.360 nan 0.000 0.409 87 V N 3.763 123.512 119.914 -0.275 0.000 2.795 87 V HA 0.098 4.183 4.120 -0.058 0.000 0.243 87 V C 0.354 176.362 176.094 -0.143 0.000 1.069 87 V CA 0.476 62.690 62.300 -0.144 0.000 1.089 87 V CB -0.029 31.739 31.823 -0.092 0.000 0.756 87 V HN 0.691 nan 8.190 nan 0.000 0.471 88 N N -0.343 118.232 118.700 -0.209 0.000 2.371 88 N HA 0.471 5.177 4.740 -0.058 0.000 0.280 88 N C -1.806 173.607 175.510 -0.162 0.000 1.084 88 N CA -0.447 52.519 53.050 -0.139 0.000 0.892 88 N CB 2.052 40.488 38.487 -0.084 0.000 1.653 88 N HN 0.046 nan 8.380 nan 0.000 0.480 89 L N 2.402 123.566 121.223 -0.099 0.000 2.372 89 L HA 0.681 4.986 4.340 -0.058 0.000 0.273 89 L C -1.021 175.825 176.870 -0.040 0.000 0.989 89 L CA -0.012 54.789 54.840 -0.065 0.000 0.841 89 L CB 1.151 43.183 42.059 -0.044 0.000 1.225 89 L HN 0.590 nan 8.230 nan 0.000 0.414 90 S N 3.318 118.998 115.700 -0.033 0.000 2.766 90 S HA 0.508 4.943 4.470 -0.058 0.000 0.307 90 S C 0.969 175.544 174.600 -0.042 0.000 1.121 90 S CA -0.646 57.536 58.200 -0.030 0.000 0.980 90 S CB 1.951 65.137 63.200 -0.023 0.000 1.159 90 S HN 0.725 nan 8.310 nan 0.000 0.546 91 R N 0.260 120.733 120.500 -0.045 0.000 2.073 91 R HA 0.013 4.318 4.340 -0.058 0.000 0.234 91 R C 0.975 177.208 176.300 -0.111 0.000 1.134 91 R CA 1.414 57.477 56.100 -0.061 0.000 0.952 91 R CB 0.018 30.290 30.300 -0.047 0.000 0.850 91 R HN 0.297 nan 8.270 nan 0.000 0.433 92 R N -0.151 120.269 120.500 -0.134 0.000 2.437 92 R HA 0.155 4.461 4.340 -0.058 0.000 0.257 92 R C -0.074 176.045 176.300 -0.302 0.000 0.927 92 R CA 0.533 56.462 56.100 -0.285 0.000 1.078 92 R CB 1.154 31.294 30.300 -0.266 0.000 1.161 92 R HN 0.385 nan 8.270 nan 0.000 0.529 93 T N -2.821 111.664 114.554 -0.115 0.000 2.843 93 T HA 0.861 5.176 4.350 -0.058 0.000 0.302 93 T C -1.038 173.672 174.700 0.018 0.000 1.232 93 T CA -0.821 61.267 62.100 -0.019 0.000 1.009 93 T CB 2.649 71.550 68.868 0.054 0.000 1.254 93 T HN 0.047 nan 8.240 nan 0.000 0.504 94 A N 0.814 123.687 122.820 0.089 0.000 2.594 94 A HA 0.825 5.110 4.320 -0.058 0.000 0.295 94 A C -0.602 177.066 177.584 0.139 0.000 1.071 94 A CA -0.880 51.204 52.037 0.077 0.000 0.685 94 A CB 1.728 20.828 19.000 0.167 0.000 1.285 94 A HN 0.962 nan 8.150 nan 0.000 0.405 95 T N 1.215 115.720 114.554 -0.082 0.000 2.876 95 T HA 0.701 5.016 4.350 -0.058 0.000 0.289 95 T C -1.555 172.968 174.700 -0.294 0.000 1.014 95 T CA -0.017 62.090 62.100 0.012 0.000 0.986 95 T CB 0.757 69.626 68.868 0.003 0.000 1.021 95 T HN 0.421 nan 8.240 nan 0.000 0.458 96 Y N 0.809 121.255 120.300 0.244 0.000 2.512 96 Y HA 0.640 5.151 4.550 -0.065 0.000 0.348 96 Y C 0.208 176.215 175.900 0.178 0.000 0.990 96 Y CA -1.315 56.925 58.100 0.233 0.000 1.033 96 Y CB 1.761 40.451 38.460 0.384 0.000 1.259 96 Y HN 0.476 nan 8.280 nan 0.000 0.461 97 R N 1.551 122.201 120.500 0.249 0.000 2.445 97 R HA 0.824 5.129 4.340 -0.058 0.000 0.308 97 R C -2.172 174.239 176.300 0.185 0.000 0.961 97 R CA -0.595 55.612 56.100 0.177 0.000 0.862 97 R CB 1.114 31.472 30.300 0.097 0.000 1.144 97 R HN 0.564 nan 8.270 nan 0.000 0.447 98 V N 4.202 124.221 119.914 0.174 0.000 2.409 98 V HA 0.272 4.357 4.120 -0.058 0.000 0.290 98 V C -0.529 175.586 176.094 0.035 0.000 1.017 98 V CA -0.774 61.560 62.300 0.056 0.000 0.841 98 V CB 1.500 33.238 31.823 -0.142 0.000 1.003 98 V HN 0.846 nan 8.190 nan 0.000 0.426 99 E N 3.115 123.329 120.200 0.023 0.000 2.200 99 E HA 0.458 4.774 4.350 -0.058 0.000 0.283 99 E C -0.956 175.642 176.600 -0.004 0.000 1.015 99 E CA -0.462 55.957 56.400 0.031 0.000 0.819 99 E CB 2.185 31.913 29.700 0.045 0.000 1.081 99 E HN 0.472 nan 8.360 nan 0.000 0.397 100 V N 4.671 124.582 119.914 -0.004 0.000 2.350 100 V HA 0.229 4.314 4.120 -0.058 0.000 0.276 100 V C -0.124 175.988 176.094 0.030 0.000 1.028 100 V CA -0.557 61.730 62.300 -0.020 0.000 0.860 100 V CB 1.161 32.951 31.823 -0.054 0.000 0.990 100 V HN 0.380 nan 8.190 nan 0.000 0.453 101 V N 3.736 123.666 119.914 0.026 0.000 2.680 101 V HA 0.708 4.794 4.120 -0.058 0.000 0.309 101 V C -0.142 175.980 176.094 0.046 0.000 1.052 101 V CA -0.394 61.932 62.300 0.044 0.000 0.908 101 V CB 2.199 34.042 31.823 0.033 0.000 1.001 101 V HN 0.804 nan 8.190 nan 0.000 0.431 102 S N 2.434 118.168 115.700 0.057 0.000 2.677 102 S HA 0.482 4.917 4.470 -0.058 0.000 0.283 102 S C -0.321 174.309 174.600 0.050 0.000 1.159 102 S CA -0.428 57.806 58.200 0.058 0.000 1.001 102 S CB 0.908 64.152 63.200 0.074 0.000 1.032 102 S HN 0.819 nan 8.310 nan 0.000 0.487 103 E N 2.659 122.883 120.200 0.041 0.000 2.360 103 E HA -0.222 4.093 4.350 -0.058 0.000 0.238 103 E C 0.886 177.504 176.600 0.031 0.000 1.186 103 E CA 1.333 57.753 56.400 0.034 0.000 0.719 103 E CB -1.879 27.842 29.700 0.035 0.000 1.236 103 E HN 1.641 nan 8.360 nan 0.000 0.386 104 G N -0.895 107.922 108.800 0.029 0.000 2.184 104 G HA2 -0.345 3.580 3.960 -0.058 0.000 0.264 104 G HA3 -0.345 3.580 3.960 -0.058 0.000 0.264 104 G C 0.166 175.085 174.900 0.030 0.000 0.975 104 G CA 0.915 46.030 45.100 0.025 0.000 0.642 104 G HN 0.180 nan 8.290 nan 0.000 0.536 105 K N -0.298 120.127 120.400 0.042 0.000 2.207 105 K HA 0.594 4.879 4.320 -0.058 0.000 0.255 105 K C -0.284 176.362 176.600 0.078 0.000 0.941 105 K CA -1.254 55.065 56.287 0.053 0.000 0.825 105 K CB 2.150 34.685 32.500 0.058 0.000 1.119 105 K HN 0.191 nan 8.250 nan 0.000 0.430 106 L N 4.038 125.317 121.223 0.094 0.000 2.342 106 L HA 0.055 4.360 4.340 -0.058 0.000 0.285 106 L C 0.726 177.754 176.870 0.265 0.000 1.095 106 L CA 0.339 55.274 54.840 0.159 0.000 0.843 106 L CB 0.442 42.594 42.059 0.156 0.000 1.201 106 L HN 0.472 nan 8.230 nan 0.000 0.445 107 V N 4.688 124.722 119.914 0.200 0.000 2.649 107 V HA 0.331 4.416 4.120 -0.058 0.000 0.248 107 V C 0.953 177.106 176.094 0.099 0.000 1.054 107 V CA 1.092 63.502 62.300 0.184 0.000 1.073 107 V CB -0.685 31.211 31.823 0.121 0.000 0.699 107 V HN 0.900 nan 8.190 nan 0.000 0.463 108 A N -0.570 122.241 122.820 -0.016 0.000 2.601 108 A HA 0.735 5.021 4.320 -0.058 0.000 0.291 108 A C -2.082 175.360 177.584 -0.237 0.000 1.075 108 A CA -0.419 51.362 52.037 -0.426 0.000 0.671 108 A CB 1.668 20.419 19.000 -0.416 0.000 1.277 108 A HN 0.105 nan 8.150 nan 0.000 0.417 109 L N 0.761 121.760 121.223 -0.373 0.000 2.381 109 L HA 0.855 5.160 4.340 -0.058 0.000 0.274 109 L C -1.573 175.244 176.870 -0.088 0.000 0.988 109 L CA -0.449 54.350 54.840 -0.068 0.000 0.824 109 L CB 1.387 43.521 42.059 0.125 0.000 1.263 109 L HN 0.764 nan 8.230 nan 0.000 0.410 110 F N 3.680 123.514 119.950 -0.194 0.000 2.469 110 F HA 0.790 5.324 4.527 0.011 0.000 0.332 110 F C -0.641 175.051 175.800 -0.181 0.000 1.103 110 F CA -0.144 57.716 58.000 -0.234 0.000 0.979 110 F CB 1.955 40.770 39.000 -0.308 0.000 1.137 110 F HN 0.519 nan 8.300 nan 0.000 0.463 111 T N 4.502 118.789 114.554 -0.444 0.000 2.840 111 T HA 0.717 5.032 4.350 -0.058 0.000 0.287 111 T C -0.353 173.989 174.700 -0.596 0.000 0.991 111 T CA -0.749 61.182 62.100 -0.282 0.000 0.964 111 T CB 1.222 69.986 68.868 -0.173 0.000 0.954 111 T HN 0.946 nan 8.240 nan 0.000 0.438 112 G N 1.338 109.917 108.800 -0.369 0.000 2.667 112 G HA2 0.649 4.574 3.960 -0.058 0.000 0.298 112 G HA3 0.649 4.574 3.960 -0.058 0.000 0.298 112 G C -1.108 173.876 174.900 0.140 0.000 1.377 112 G CA -0.599 44.222 45.100 -0.466 0.000 0.964 112 G HN 0.583 nan 8.290 nan 0.000 0.493 113 T N 0.486 115.184 114.554 0.241 0.000 2.841 113 T HA 0.638 4.953 4.350 -0.058 0.000 0.283 113 T C 0.222 175.197 174.700 0.459 0.000 1.000 113 T CA -0.428 61.886 62.100 0.357 0.000 0.977 113 T CB 1.544 70.520 68.868 0.180 0.000 0.979 113 T HN 1.035 nan 8.240 nan 0.000 0.446 114 V N 0.839 121.000 119.914 0.412 0.000 2.994 114 V HA 0.829 4.914 4.120 -0.058 0.000 0.318 114 V C -0.848 175.394 176.094 0.248 0.000 1.085 114 V CA -1.265 61.211 62.300 0.293 0.000 0.998 114 V CB 1.633 33.522 31.823 0.110 0.000 1.063 114 V HN 0.777 nan 8.190 nan 0.000 0.447 115 F N 2.254 122.255 119.950 0.084 0.000 2.427 115 F HA 0.667 5.156 4.527 -0.063 0.000 0.346 115 F C 0.547 176.369 175.800 0.037 0.000 1.120 115 F CA -0.754 57.280 58.000 0.058 0.000 1.033 115 F CB 1.277 40.307 39.000 0.049 0.000 1.126 115 F HN 0.539 nan 8.300 nan 0.000 0.462 116 R N 7.345 127.528 120.500 -0.529 0.000 2.216 116 R HA 0.397 4.702 4.340 -0.058 0.000 0.332 116 R C -0.444 175.592 176.300 -0.441 0.000 1.056 116 R CA -0.541 55.350 56.100 -0.348 0.000 0.901 116 R CB 0.772 30.918 30.300 -0.257 0.000 1.039 116 R HN 0.688 nan 8.270 nan 0.000 0.456 117 L N 0.000 121.154 121.223 -0.115 0.000 2.949 117 L HA 0.000 4.305 4.340 -0.058 0.000 0.249 117 L CA 0.000 54.852 54.840 0.020 0.000 0.813 117 L CB 0.000 42.115 42.059 0.093 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502