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 2ywl_1_B DATA FIRST_RESID 2 DATA SEQUENCE WDVIVVGGGP SGLSAALFLA RAGLKVLVLD GGRSKVKGVS RVPNYPGLLD DATA SEQUENCE EPSGEELLRR LEAHARRYGA EVRPGVVKGV RDXGGVFEVE TEEGVEKAER DATA SEQUENCE LLLCTHKDPT LPSLLGLTRR GAYIDTDEGG RTSYPRVYAA GVARGKVPGH DATA SEQUENCE AIISAGDGAY VAVHLVSDLR GEPYKDHAL 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 2 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.533 176.519 0.023 0.000 1.175 2 W CA 0.000 57.357 57.345 0.020 0.000 1.226 2 W CB 0.000 29.474 29.460 0.024 0.000 1.126 3 D N 0.506 121.062 120.400 0.260 0.000 2.162 3 D HA 0.071 4.711 4.640 -0.001 0.000 0.203 3 D C 0.104 176.495 176.300 0.152 0.000 0.967 3 D CA 1.475 55.564 54.000 0.149 0.000 0.840 3 D CB 0.767 41.618 40.800 0.086 0.000 0.972 3 D HN -0.012 nan 8.370 nan 0.000 0.482 4 V N 1.148 121.162 119.914 0.166 0.000 2.851 4 V HA 0.358 4.477 4.120 -0.001 0.000 0.307 4 V C -0.508 175.598 176.094 0.020 0.000 1.129 4 V CA -0.724 61.623 62.300 0.078 0.000 0.932 4 V CB 2.996 34.816 31.823 -0.005 0.000 1.024 4 V HN -0.117 nan 8.190 nan 0.000 0.426 5 I N 3.616 124.162 120.570 -0.041 0.000 2.362 5 I HA 0.479 4.649 4.170 -0.001 0.000 0.289 5 I C -0.665 175.371 176.117 -0.135 0.000 0.994 5 I CA -0.829 60.374 61.300 -0.161 0.000 1.158 5 I CB 2.047 39.953 38.000 -0.157 0.000 1.315 5 I HN 0.310 nan 8.210 nan 0.000 0.451 6 V N 7.482 127.307 119.914 -0.148 0.000 2.370 6 V HA 0.269 4.388 4.120 -0.001 0.000 0.279 6 V C 0.071 176.104 176.094 -0.103 0.000 1.029 6 V CA -0.651 61.587 62.300 -0.105 0.000 0.870 6 V CB 1.666 33.440 31.823 -0.081 0.000 0.984 6 V HN 0.362 nan 8.190 nan 0.000 0.451 7 V N 4.411 124.276 119.914 -0.082 0.000 2.348 7 V HA 0.856 4.975 4.120 -0.001 0.000 0.270 7 V C 0.609 176.679 176.094 -0.039 0.000 1.037 7 V CA 0.304 62.564 62.300 -0.067 0.000 0.872 7 V CB 0.574 32.357 31.823 -0.067 0.000 1.002 7 V HN 1.261 nan 8.190 nan 0.000 0.464 8 G N 3.478 112.258 108.800 -0.033 0.000 3.363 8 G HA2 0.252 4.211 3.960 -0.001 0.000 0.685 8 G HA3 0.252 4.211 3.960 -0.001 0.000 0.685 8 G C -0.004 174.890 174.900 -0.011 0.000 1.199 8 G CA -0.479 44.615 45.100 -0.011 0.000 0.946 8 G HN 1.201 nan 8.290 nan 0.000 0.558 9 G N 0.631 109.427 108.800 -0.006 0.000 4.433 9 G HA2 0.698 4.657 3.960 -0.001 0.000 0.304 9 G HA3 0.698 4.657 3.960 -0.001 0.000 0.304 9 G C 0.768 175.674 174.900 0.010 0.000 1.254 9 G CA 0.905 46.003 45.100 -0.003 0.000 0.999 9 G HN 1.266 nan 8.290 nan 0.000 0.576 10 G N 0.353 109.167 108.800 0.023 0.000 2.531 10 G HA2 0.501 4.460 3.960 -0.001 0.000 0.281 10 G HA3 0.501 4.460 3.960 -0.001 0.000 0.281 10 G C -1.153 173.775 174.900 0.047 0.000 1.382 10 G CA -1.057 44.064 45.100 0.035 0.000 1.045 10 G HN -0.031 nan 8.290 nan 0.000 0.533 11 P HA -0.157 nan 4.420 nan 0.000 0.216 11 P C 2.359 179.711 177.300 0.088 0.000 1.153 11 P CA 2.498 65.654 63.100 0.092 0.000 0.858 11 P CB 0.063 31.843 31.700 0.134 0.000 0.789 12 S N -1.228 114.513 115.700 0.069 0.000 2.355 12 S HA -0.079 4.390 4.470 -0.001 0.000 0.222 12 S C 2.343 176.964 174.600 0.036 0.000 1.031 12 S CA 1.378 59.607 58.200 0.048 0.000 0.993 12 S CB -1.960 61.260 63.200 0.033 0.000 0.859 12 S HN 0.199 nan 8.310 nan 0.000 0.453 13 G N 1.925 110.744 108.800 0.031 0.000 2.402 13 G HA2 0.000 3.959 3.960 -0.001 0.000 0.216 13 G HA3 0.000 3.959 3.960 -0.001 0.000 0.216 13 G C 1.489 176.404 174.900 0.025 0.000 1.162 13 G CA 0.858 45.967 45.100 0.016 0.000 0.777 13 G HN 0.499 nan 8.290 nan 0.000 0.539 14 L N 0.578 121.825 121.223 0.040 0.000 2.156 14 L HA -0.012 4.327 4.340 -0.001 0.000 0.208 14 L C 3.053 179.973 176.870 0.082 0.000 1.095 14 L CA 1.116 55.988 54.840 0.053 0.000 0.770 14 L CB -0.310 41.782 42.059 0.054 0.000 0.914 14 L HN 0.347 nan 8.230 nan 0.000 0.439 15 S N -0.111 115.647 115.700 0.096 0.000 2.371 15 S HA -0.111 4.358 4.470 -0.001 0.000 0.224 15 S C 2.162 176.860 174.600 0.165 0.000 1.029 15 S CA 1.105 59.390 58.200 0.142 0.000 0.978 15 S CB -0.014 63.256 63.200 0.116 0.000 0.833 15 S HN 0.408 nan 8.310 nan 0.000 0.466 16 A N 1.514 124.380 122.820 0.077 0.000 1.902 16 A HA 0.182 4.501 4.320 -0.001 0.000 0.217 16 A C 2.475 180.115 177.584 0.093 0.000 1.181 16 A CA 1.877 53.946 52.037 0.053 0.000 0.623 16 A CB -1.440 17.557 19.000 -0.005 0.000 0.818 16 A HN 0.757 nan 8.150 nan 0.000 0.443 17 A N -0.333 122.528 122.820 0.067 0.000 1.908 17 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 17 A C 2.149 179.785 177.584 0.088 0.000 1.181 17 A CA 1.846 53.916 52.037 0.056 0.000 0.627 17 A CB -0.688 18.333 19.000 0.034 0.000 0.818 17 A HN 0.834 nan 8.150 nan 0.000 0.445 18 L N -1.527 119.761 121.223 0.108 0.000 2.012 18 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 18 L C 2.168 179.039 176.870 0.002 0.000 1.073 18 L CA 2.096 56.969 54.840 0.056 0.000 0.748 18 L CB -0.837 41.207 42.059 -0.024 0.000 0.891 18 L HN 0.318 nan 8.230 nan 0.000 0.431 19 F N -0.643 119.287 119.950 -0.034 0.000 2.186 19 F HA -0.124 4.402 4.527 -0.001 0.000 0.299 19 F C 2.248 178.030 175.800 -0.030 0.000 1.090 19 F CA 1.430 59.420 58.000 -0.016 0.000 1.307 19 F CB -0.574 38.430 39.000 0.006 0.000 1.019 19 F HN 0.026 nan 8.300 nan 0.000 0.489 20 L N -0.749 120.547 121.223 0.121 0.000 2.046 20 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 20 L C 2.694 179.569 176.870 0.008 0.000 1.077 20 L CA 1.190 56.038 54.840 0.013 0.000 0.747 20 L CB -1.077 40.982 42.059 -0.000 0.000 0.896 20 L HN 0.118 nan 8.230 nan 0.000 0.432 21 A N 0.091 122.937 122.820 0.043 0.000 1.930 21 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 21 A C 2.363 179.974 177.584 0.046 0.000 1.175 21 A CA 1.325 53.403 52.037 0.067 0.000 0.627 21 A CB -0.445 18.623 19.000 0.115 0.000 0.815 21 A HN 0.317 nan 8.150 nan 0.000 0.443 22 R N -0.584 119.904 120.500 -0.021 0.000 2.237 22 R HA 0.030 4.369 4.340 -0.001 0.000 0.219 22 R C 1.954 178.242 176.300 -0.019 0.000 1.080 22 R CA 0.798 56.840 56.100 -0.097 0.000 0.995 22 R CB -0.284 29.821 30.300 -0.324 0.000 0.875 22 R HN 0.485 nan 8.270 nan 0.000 0.462 23 A N 0.094 122.902 122.820 -0.019 0.000 2.238 23 A HA 0.190 4.509 4.320 -0.001 0.000 0.208 23 A C 1.409 178.962 177.584 -0.053 0.000 1.177 23 A CA 0.802 52.794 52.037 -0.074 0.000 0.804 23 A CB -0.063 18.714 19.000 -0.371 0.000 0.823 23 A HN 0.424 nan 8.150 nan 0.000 0.482 24 G N -1.445 107.349 108.800 -0.010 0.000 2.157 24 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.248 24 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.248 24 G C 0.088 174.991 174.900 0.005 0.000 0.979 24 G CA 0.267 45.371 45.100 0.008 0.000 0.650 24 G HN 0.425 nan 8.290 nan 0.000 0.529 25 L N -0.077 121.145 121.223 -0.002 0.000 2.421 25 L HA 0.460 4.799 4.340 -0.001 0.000 0.263 25 L C 0.802 177.718 176.870 0.076 0.000 1.122 25 L CA -0.646 54.205 54.840 0.018 0.000 0.804 25 L CB 0.795 42.850 42.059 -0.006 0.000 1.150 25 L HN -0.005 nan 8.230 nan 0.000 0.457 26 K N 1.827 122.293 120.400 0.110 0.000 2.284 26 K HA 0.387 4.706 4.320 -0.001 0.000 0.287 26 K C -0.889 175.954 176.600 0.405 0.000 1.081 26 K CA -0.206 56.210 56.287 0.215 0.000 0.910 26 K CB 1.546 34.093 32.500 0.079 0.000 1.088 26 K HN 0.250 nan 8.250 nan 0.000 0.478 27 V N 5.405 125.546 119.914 0.377 0.000 2.656 27 V HA 0.496 4.615 4.120 -0.001 0.000 0.307 27 V C -1.634 174.431 176.094 -0.048 0.000 1.051 27 V CA -1.072 61.342 62.300 0.190 0.000 0.893 27 V CB 1.692 33.557 31.823 0.070 0.000 0.999 27 V HN 0.600 nan 8.190 nan 0.000 0.426 28 L N 7.223 128.162 121.223 -0.474 0.000 2.362 28 L HA 0.771 5.110 4.340 -0.001 0.000 0.275 28 L C -1.003 175.615 176.870 -0.420 0.000 0.998 28 L CA -0.057 54.309 54.840 -0.790 0.000 0.820 28 L CB 2.027 43.031 42.059 -1.758 0.000 1.270 28 L HN 0.480 nan 8.230 nan 0.000 0.415 29 V N 6.500 126.252 119.914 -0.271 0.000 2.384 29 V HA 0.465 4.585 4.120 -0.001 0.000 0.287 29 V C -0.181 175.821 176.094 -0.154 0.000 1.020 29 V CA -0.454 61.746 62.300 -0.167 0.000 0.850 29 V CB 1.483 33.252 31.823 -0.090 0.000 0.987 29 V HN 0.616 nan 8.190 nan 0.000 0.436 30 L N 4.480 125.621 121.223 -0.136 0.000 2.298 30 L HA 0.599 4.938 4.340 -0.001 0.000 0.284 30 L C -0.754 176.077 176.870 -0.066 0.000 1.013 30 L CA -0.253 54.525 54.840 -0.103 0.000 0.824 30 L CB 1.704 43.698 42.059 -0.108 0.000 1.221 30 L HN 0.625 nan 8.230 nan 0.000 0.418 31 D N 1.553 121.924 120.400 -0.049 0.000 2.505 31 D HA 0.397 5.036 4.640 -0.001 0.000 0.249 31 D C 0.881 177.166 176.300 -0.026 0.000 1.082 31 D CA -0.386 53.595 54.000 -0.032 0.000 0.839 31 D CB 2.196 42.980 40.800 -0.026 0.000 1.317 31 D HN 0.499 nan 8.370 nan 0.000 0.497 32 G N 1.865 110.652 108.800 -0.021 0.000 2.744 32 G HA2 0.280 4.239 3.960 -0.001 0.000 0.211 32 G HA3 0.280 4.239 3.960 -0.001 0.000 0.211 32 G C 1.095 175.984 174.900 -0.019 0.000 1.143 32 G CA 0.134 45.223 45.100 -0.019 0.000 0.788 32 G HN 1.107 nan 8.290 nan 0.000 0.534 33 G N 0.097 108.886 108.800 -0.019 0.000 2.176 33 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.252 33 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.252 33 G C 0.810 175.696 174.900 -0.024 0.000 1.024 33 G CA 0.124 45.212 45.100 -0.019 0.000 0.755 33 G HN 0.441 nan 8.290 nan 0.000 0.507 34 R N 0.215 120.697 120.500 -0.029 0.000 2.662 34 R HA 0.289 4.629 4.340 -0.001 0.000 0.396 34 R C 0.900 177.164 176.300 -0.061 0.000 1.096 34 R CA 0.229 56.303 56.100 -0.044 0.000 1.081 34 R CB 0.254 30.525 30.300 -0.047 0.000 1.382 34 R HN 0.440 nan 8.270 nan 0.000 0.580 35 S N 1.446 117.121 115.700 -0.042 0.000 2.563 35 S HA -0.010 4.459 4.470 -0.001 0.000 0.294 35 S C 1.319 175.883 174.600 -0.061 0.000 1.279 35 S CA -0.079 58.097 58.200 -0.039 0.000 1.069 35 S CB 0.588 63.781 63.200 -0.012 0.000 0.828 35 S HN 0.095 nan 8.310 nan 0.000 0.497 36 K N 3.836 124.183 120.400 -0.090 0.000 2.209 36 K HA -0.043 4.276 4.320 -0.001 0.000 0.204 36 K C 1.733 178.308 176.600 -0.040 0.000 1.048 36 K CA 0.776 57.006 56.287 -0.096 0.000 0.940 36 K CB -0.664 31.759 32.500 -0.127 0.000 0.729 36 K HN 0.526 nan 8.250 nan 0.000 0.451 37 V N 2.448 122.353 119.914 -0.015 0.000 3.406 37 V HA -0.113 4.006 4.120 -0.001 0.000 0.263 37 V C 2.145 178.233 176.094 -0.011 0.000 1.172 37 V CA 0.897 63.195 62.300 -0.004 0.000 1.140 37 V CB -0.382 31.450 31.823 0.015 0.000 0.784 37 V HN 0.376 nan 8.190 nan 0.000 0.467 38 K N 0.139 120.528 120.400 -0.019 0.000 2.211 38 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 38 K C 1.795 178.384 176.600 -0.017 0.000 1.047 38 K CA 1.911 58.186 56.287 -0.019 0.000 0.935 38 K CB -0.667 31.820 32.500 -0.022 0.000 0.728 38 K HN 0.438 nan 8.250 nan 0.000 0.452 39 G N 1.350 110.139 108.800 -0.018 0.000 2.777 39 G HA2 0.073 4.032 3.960 -0.001 0.000 0.211 39 G HA3 0.073 4.032 3.960 -0.001 0.000 0.211 39 G C 0.277 175.171 174.900 -0.009 0.000 1.149 39 G CA -0.267 44.824 45.100 -0.014 0.000 0.785 39 G HN 0.111 nan 8.290 nan 0.000 0.536 40 V N 2.317 122.227 119.914 -0.006 0.000 2.540 40 V HA 0.042 4.161 4.120 -0.001 0.000 0.297 40 V C 1.813 177.907 176.094 -0.000 0.000 1.024 40 V CA 0.845 63.145 62.300 0.000 0.000 1.105 40 V CB 1.125 32.953 31.823 0.007 0.000 0.938 40 V HN 0.449 nan 8.190 nan 0.000 0.482 41 S N 4.290 119.991 115.700 0.002 0.000 2.428 41 S HA -0.018 4.451 4.470 -0.001 0.000 0.230 41 S C 0.852 175.455 174.600 0.004 0.000 1.014 41 S CA 0.409 58.610 58.200 0.002 0.000 0.957 41 S CB 0.036 63.237 63.200 0.003 0.000 0.784 41 S HN 0.818 nan 8.310 nan 0.000 0.499 42 R N 0.223 120.729 120.500 0.009 0.000 2.542 42 R HA 0.415 4.754 4.340 -0.001 0.000 0.284 42 R C -2.321 173.995 176.300 0.025 0.000 1.167 42 R CA -0.471 55.638 56.100 0.014 0.000 1.000 42 R CB 1.452 31.761 30.300 0.015 0.000 1.229 42 R HN 0.085 nan 8.270 nan 0.000 0.416 43 V N 7.086 127.017 119.914 0.029 0.000 2.353 43 V HA 0.296 4.415 4.120 -0.001 0.000 0.264 43 V C -1.424 174.712 176.094 0.070 0.000 1.049 43 V CA -1.194 61.139 62.300 0.055 0.000 0.896 43 V CB 1.302 33.158 31.823 0.054 0.000 1.025 43 V HN 0.762 nan 8.190 nan 0.000 0.475 44 P HA 0.087 nan 4.420 nan 0.000 0.261 44 P C 0.220 177.567 177.300 0.078 0.000 1.268 44 P CA 0.256 63.396 63.100 0.066 0.000 0.833 44 P CB 0.367 32.097 31.700 0.049 0.000 1.231 45 N N -0.920 117.844 118.700 0.107 0.000 2.497 45 N HA 0.022 4.762 4.740 -0.001 0.000 0.284 45 N C -1.230 174.356 175.510 0.127 0.000 1.459 45 N CA -0.892 52.216 53.050 0.095 0.000 0.899 45 N CB -0.973 37.559 38.487 0.076 0.000 1.316 45 N HN 0.002 nan 8.380 nan 0.000 0.500 46 Y N 1.854 122.175 120.300 0.034 0.000 2.593 46 Y HA 0.462 5.012 4.550 -0.001 0.000 0.331 46 Y C -2.325 173.592 175.900 0.028 0.000 0.986 46 Y CA -2.266 55.856 58.100 0.037 0.000 1.262 46 Y CB 1.097 39.583 38.460 0.044 0.000 1.098 46 Y HN 0.015 nan 8.280 nan 0.000 0.506 47 P HA 0.003 nan 4.420 nan 0.000 0.252 47 P C 0.686 177.987 177.300 0.002 0.000 1.147 47 P CA 2.282 65.341 63.100 -0.069 0.000 0.779 47 P CB 0.158 31.776 31.700 -0.137 0.000 0.733 48 G N 2.569 111.401 108.800 0.054 0.000 2.313 48 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.215 48 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.215 48 G C -0.153 174.813 174.900 0.110 0.000 1.023 48 G CA -0.616 44.530 45.100 0.078 0.000 0.626 48 G HN 0.454 nan 8.290 nan 0.000 0.503 49 L N 2.736 124.060 121.223 0.168 0.000 2.387 49 L HA 0.496 4.836 4.340 -0.001 0.000 0.267 49 L C 1.872 178.794 176.870 0.087 0.000 1.197 49 L CA 0.122 55.041 54.840 0.133 0.000 1.070 49 L CB 0.451 42.603 42.059 0.156 0.000 1.349 49 L HN 0.293 nan 8.230 nan 0.000 0.422 50 L N 1.093 122.352 121.223 0.060 0.000 2.265 50 L HA -0.160 4.179 4.340 -0.001 0.000 0.215 50 L C 1.782 178.672 176.870 0.033 0.000 1.117 50 L CA 0.805 55.670 54.840 0.042 0.000 0.782 50 L CB -0.324 41.754 42.059 0.031 0.000 0.914 50 L HN 0.675 nan 8.230 nan 0.000 0.441 51 D N 0.081 120.499 120.400 0.030 0.000 2.363 51 D HA -0.163 4.476 4.640 -0.001 0.000 0.226 51 D C 0.100 176.412 176.300 0.020 0.000 1.020 51 D CA 0.048 54.059 54.000 0.020 0.000 0.892 51 D CB -0.282 40.525 40.800 0.012 0.000 0.900 51 D HN 0.381 nan 8.370 nan 0.000 0.531 52 E N 1.516 121.734 120.200 0.031 0.000 2.202 52 E HA -0.160 4.189 4.350 -0.001 0.000 0.169 52 E C -2.007 174.603 176.600 0.016 0.000 1.536 52 E CA 0.052 56.472 56.400 0.033 0.000 0.664 52 E CB -1.306 28.414 29.700 0.034 0.000 1.064 52 E HN 0.488 nan 8.360 nan 0.000 0.327 53 P HA -0.032 nan 4.420 nan 0.000 0.272 53 P C 0.289 177.581 177.300 -0.014 0.000 1.240 53 P CA -0.153 62.939 63.100 -0.013 0.000 0.791 53 P CB 0.811 32.493 31.700 -0.030 0.000 0.978 54 S N -0.208 115.483 115.700 -0.015 0.000 2.596 54 S HA 0.177 4.646 4.470 -0.001 0.000 0.260 54 S C 1.847 176.433 174.600 -0.023 0.000 1.336 54 S CA 0.148 58.340 58.200 -0.013 0.000 0.993 54 S CB -0.357 62.836 63.200 -0.012 0.000 0.923 54 S HN 0.623 nan 8.310 nan 0.000 0.567 55 G N 0.412 109.202 108.800 -0.017 0.000 2.422 55 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.218 55 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.218 55 G C 1.304 176.187 174.900 -0.029 0.000 1.146 55 G CA 0.454 45.541 45.100 -0.022 0.000 0.769 55 G HN 0.739 nan 8.290 nan 0.000 0.547 56 E N 0.503 120.689 120.200 -0.023 0.000 2.077 56 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 56 E C 2.350 178.933 176.600 -0.028 0.000 0.989 56 E CA 1.303 57.689 56.400 -0.023 0.000 0.800 56 E CB -0.232 29.457 29.700 -0.018 0.000 0.746 56 E HN 0.523 nan 8.360 nan 0.000 0.452 57 E N 0.976 121.158 120.200 -0.031 0.000 2.072 57 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 57 E C 2.051 178.620 176.600 -0.053 0.000 0.985 57 E CA 0.502 56.881 56.400 -0.035 0.000 0.801 57 E CB -0.348 29.334 29.700 -0.031 0.000 0.750 57 E HN 0.135 nan 8.360 nan 0.000 0.452 58 L N 0.232 121.411 121.223 -0.074 0.000 2.012 58 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 58 L C 2.166 178.977 176.870 -0.099 0.000 1.073 58 L CA 1.744 56.507 54.840 -0.128 0.000 0.748 58 L CB -0.593 41.363 42.059 -0.173 0.000 0.891 58 L HN 0.279 nan 8.230 nan 0.000 0.431 59 L N -0.902 120.284 121.223 -0.062 0.000 2.046 59 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 59 L C 2.792 179.650 176.870 -0.020 0.000 1.077 59 L CA 1.315 56.135 54.840 -0.034 0.000 0.747 59 L CB -0.571 41.474 42.059 -0.022 0.000 0.896 59 L HN 0.263 nan 8.230 nan 0.000 0.432 60 R N -0.180 120.306 120.500 -0.023 0.000 2.096 60 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 60 R C 2.434 178.728 176.300 -0.010 0.000 1.127 60 R CA 1.168 57.260 56.100 -0.015 0.000 0.968 60 R CB -0.236 30.053 30.300 -0.018 0.000 0.861 60 R HN 0.394 nan 8.270 nan 0.000 0.440 61 R N 0.436 120.923 120.500 -0.021 0.000 2.092 61 R HA -0.038 4.301 4.340 -0.001 0.000 0.231 61 R C 2.353 178.677 176.300 0.040 0.000 1.119 61 R CA 0.992 57.085 56.100 -0.012 0.000 0.970 61 R CB -0.286 29.991 30.300 -0.038 0.000 0.864 61 R HN 0.188 nan 8.270 nan 0.000 0.440 62 L N 0.699 121.942 121.223 0.033 0.000 2.093 62 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 62 L C 2.198 179.127 176.870 0.098 0.000 1.085 62 L CA 1.404 56.296 54.840 0.087 0.000 0.755 62 L CB -0.355 41.729 42.059 0.041 0.000 0.904 62 L HN 0.223 nan 8.230 nan 0.000 0.435 63 E N 0.241 120.474 120.200 0.054 0.000 2.077 63 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 63 E C 2.341 178.976 176.600 0.059 0.000 0.989 63 E CA 1.135 57.563 56.400 0.046 0.000 0.800 63 E CB -0.198 29.514 29.700 0.020 0.000 0.746 63 E HN 0.496 nan 8.360 nan 0.000 0.452 64 A N 0.966 123.816 122.820 0.050 0.000 1.902 64 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 64 A C 1.893 179.526 177.584 0.082 0.000 1.181 64 A CA 1.804 53.861 52.037 0.034 0.000 0.623 64 A CB -0.866 18.133 19.000 -0.002 0.000 0.818 64 A HN 0.350 nan 8.150 nan 0.000 0.443 65 H N -0.921 118.163 119.070 0.023 0.000 2.353 65 H HA -0.036 4.519 4.556 -0.002 0.000 0.300 65 H C 2.380 177.772 175.328 0.107 0.000 1.090 65 H CA 0.973 57.062 56.048 0.068 0.000 1.327 65 H CB 0.043 29.865 29.762 0.100 0.000 1.383 65 H HN 0.511 nan 8.280 nan 0.000 0.508 66 A N 0.942 123.886 122.820 0.207 0.000 1.873 66 A HA -0.147 4.172 4.320 -0.001 0.000 0.215 66 A C 2.341 179.995 177.584 0.118 0.000 1.186 66 A CA 1.290 53.412 52.037 0.141 0.000 0.616 66 A CB -0.360 18.695 19.000 0.092 0.000 0.823 66 A HN 0.398 nan 8.150 nan 0.000 0.442 67 R N -0.892 119.652 120.500 0.074 0.000 2.120 67 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 67 R C 2.437 178.727 176.300 -0.015 0.000 1.123 67 R CA 1.335 57.457 56.100 0.035 0.000 0.975 67 R CB -0.340 29.971 30.300 0.018 0.000 0.866 67 R HN 0.597 nan 8.270 nan 0.000 0.446 68 R N 0.246 120.703 120.500 -0.072 0.000 2.139 68 R HA -0.187 4.152 4.340 -0.001 0.000 0.243 68 R C 0.646 176.659 176.300 -0.477 0.000 1.145 68 R CA 1.593 57.516 56.100 -0.294 0.000 0.976 68 R CB -0.026 30.031 30.300 -0.405 0.000 0.866 68 R HN 0.252 nan 8.270 nan 0.000 0.449 69 Y N -1.350 118.983 120.300 0.056 0.000 2.555 69 Y HA 0.324 4.873 4.550 -0.001 0.000 0.259 69 Y C 1.247 177.167 175.900 0.034 0.000 1.179 69 Y CA 0.299 58.419 58.100 0.035 0.000 1.230 69 Y CB 1.328 39.797 38.460 0.015 0.000 1.146 69 Y HN 0.362 nan 8.280 nan 0.000 0.526 70 G N -0.571 108.292 108.800 0.105 0.000 2.231 70 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.206 70 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.206 70 G C 0.422 175.393 174.900 0.118 0.000 0.996 70 G CA -0.353 44.809 45.100 0.102 0.000 0.645 70 G HN 0.535 nan 8.290 nan 0.000 0.498 71 A N 0.332 123.219 122.820 0.112 0.000 2.425 71 A HA 0.601 4.920 4.320 -0.001 0.000 0.249 71 A C 0.341 177.975 177.584 0.083 0.000 1.084 71 A CA 0.820 52.917 52.037 0.100 0.000 0.781 71 A CB 0.459 19.503 19.000 0.073 0.000 1.019 71 A HN 0.675 nan 8.150 nan 0.000 0.490 72 E N 1.712 121.956 120.200 0.073 0.000 2.134 72 E HA 0.518 4.868 4.350 -0.001 0.000 0.278 72 E C -1.512 175.063 176.600 -0.041 0.000 0.959 72 E CA -0.468 55.960 56.400 0.046 0.000 0.783 72 E CB 1.069 30.840 29.700 0.118 0.000 1.095 72 E HN 0.359 nan 8.360 nan 0.000 0.399 73 V N 6.207 126.110 119.914 -0.020 0.000 2.444 73 V HA 0.527 4.646 4.120 -0.001 0.000 0.294 73 V C -0.309 175.767 176.094 -0.030 0.000 1.022 73 V CA -0.685 61.593 62.300 -0.037 0.000 0.850 73 V CB 1.237 33.053 31.823 -0.013 0.000 0.992 73 V HN 0.753 nan 8.190 nan 0.000 0.426 74 R N 3.895 124.366 120.500 -0.048 0.000 2.707 74 R HA 0.683 5.022 4.340 -0.001 0.000 0.272 74 R C -3.346 172.933 176.300 -0.035 0.000 1.011 74 R CA -2.057 54.023 56.100 -0.032 0.000 0.893 74 R CB 2.057 32.343 30.300 -0.025 0.000 1.233 74 R HN 0.345 nan 8.270 nan 0.000 0.464 75 P HA 0.292 nan 4.420 nan 0.000 0.268 75 P C -0.718 176.568 177.300 -0.024 0.000 1.205 75 P CA 0.258 63.345 63.100 -0.022 0.000 0.771 75 P CB 1.033 32.725 31.700 -0.014 0.000 0.858 76 G N 0.591 109.375 108.800 -0.026 0.000 2.405 76 G HA2 0.349 4.309 3.960 -0.001 0.000 0.303 76 G HA3 0.349 4.309 3.960 -0.001 0.000 0.303 76 G C -1.895 172.989 174.900 -0.026 0.000 1.644 76 G CA -0.486 44.599 45.100 -0.025 0.000 0.899 76 G HN 0.320 nan 8.290 nan 0.000 0.667 77 V N 1.692 121.594 119.914 -0.019 0.000 2.370 77 V HA 0.474 4.593 4.120 -0.001 0.000 0.283 77 V C 0.444 176.528 176.094 -0.017 0.000 1.023 77 V CA -0.759 61.531 62.300 -0.018 0.000 0.857 77 V CB 1.522 33.338 31.823 -0.011 0.000 0.985 77 V HN 0.672 nan 8.190 nan 0.000 0.443 78 V N 6.450 126.350 119.914 -0.022 0.000 2.427 78 V HA 0.289 4.408 4.120 -0.001 0.000 0.268 78 V C 0.839 176.926 176.094 -0.012 0.000 1.046 78 V CA 0.036 62.323 62.300 -0.022 0.000 0.970 78 V CB 0.883 32.684 31.823 -0.036 0.000 1.001 78 V HN 0.917 nan 8.190 nan 0.000 0.476 79 K N 3.046 123.444 120.400 -0.004 0.000 2.474 79 K HA 0.272 4.591 4.320 -0.001 0.000 0.202 79 K C 0.869 177.474 176.600 0.009 0.000 1.248 79 K CA 0.333 56.621 56.287 0.002 0.000 0.946 79 K CB 1.266 33.769 32.500 0.004 0.000 1.102 79 K HN 0.718 nan 8.250 nan 0.000 0.541 80 G N 1.460 110.267 108.800 0.013 0.000 2.487 80 G HA2 0.512 4.471 3.960 -0.001 0.000 0.314 80 G HA3 0.512 4.471 3.960 -0.001 0.000 0.314 80 G C -1.085 173.833 174.900 0.030 0.000 1.267 80 G CA -0.256 44.858 45.100 0.024 0.000 0.937 80 G HN -0.087 nan 8.290 nan 0.000 0.481 81 V N 3.613 123.552 119.914 0.042 0.000 2.524 81 V HA 0.515 4.634 4.120 -0.001 0.000 0.297 81 V C -0.138 176.018 176.094 0.103 0.000 1.035 81 V CA -0.858 61.478 62.300 0.061 0.000 0.867 81 V CB 1.489 33.323 31.823 0.019 0.000 1.004 81 V HN 0.791 nan 8.190 nan 0.000 0.426 82 R N 2.036 122.611 120.500 0.125 0.000 2.778 82 R HA 0.621 4.960 4.340 -0.001 0.000 0.277 82 R C -1.098 175.300 176.300 0.164 0.000 0.977 82 R CA -0.847 55.333 56.100 0.132 0.000 0.950 82 R CB 2.465 32.816 30.300 0.086 0.000 1.165 82 R HN 0.703 nan 8.270 nan 0.000 0.474 86 G N -1.062 107.680 108.800 -0.096 0.000 2.159 86 G HA2 0.084 4.043 3.960 -0.001 0.000 0.256 86 G HA3 0.084 4.043 3.960 -0.001 0.000 0.256 86 G C 0.466 175.247 174.900 -0.198 0.000 0.977 86 G CA 0.740 45.765 45.100 -0.124 0.000 0.652 86 G HN 1.977 nan 8.290 nan 0.000 0.531 87 V N -3.411 116.366 119.914 -0.229 0.000 3.130 87 V HA 0.908 5.027 4.120 -0.001 0.000 0.310 87 V C -0.223 175.671 176.094 -0.334 0.000 1.158 87 V CA -2.172 59.976 62.300 -0.252 0.000 1.029 87 V CB 1.670 33.461 31.823 -0.053 0.000 1.057 87 V HN 0.338 nan 8.190 nan 0.000 0.436 88 F N 0.872 120.838 119.950 0.027 0.000 2.411 88 F HA 0.574 5.100 4.527 -0.001 0.000 0.350 88 F C 0.743 176.560 175.800 0.029 0.000 1.114 88 F CA -0.245 57.759 58.000 0.007 0.000 1.135 88 F CB 1.100 40.081 39.000 -0.032 0.000 1.120 88 F HN 0.566 nan 8.300 nan 0.000 0.495 89 E N 2.870 123.182 120.200 0.187 0.000 2.134 89 E HA 0.480 4.829 4.350 -0.001 0.000 0.278 89 E C -1.140 175.528 176.600 0.114 0.000 0.959 89 E CA -0.672 55.806 56.400 0.129 0.000 0.783 89 E CB 2.124 31.876 29.700 0.087 0.000 1.095 89 E HN 0.264 nan 8.360 nan 0.000 0.399 90 V N 3.574 123.545 119.914 0.095 0.000 2.409 90 V HA 0.135 4.254 4.120 -0.001 0.000 0.291 90 V C -0.001 176.121 176.094 0.046 0.000 1.020 90 V CA -0.801 61.531 62.300 0.054 0.000 0.848 90 V CB 1.440 33.275 31.823 0.020 0.000 0.990 90 V HN 0.651 nan 8.190 nan 0.000 0.430 91 E N 3.019 123.240 120.200 0.035 0.000 2.316 91 E HA 0.482 4.832 4.350 -0.001 0.000 0.275 91 E C 0.138 176.750 176.600 0.020 0.000 1.029 91 E CA -0.053 56.366 56.400 0.032 0.000 0.871 91 E CB 1.281 30.998 29.700 0.028 0.000 1.022 91 E HN 0.879 nan 8.360 nan 0.000 0.418 92 T N -1.226 113.343 114.554 0.025 0.000 2.841 92 T HA 0.161 4.510 4.350 -0.001 0.000 0.296 92 T C 0.775 175.488 174.700 0.021 0.000 1.166 92 T CA -0.903 61.206 62.100 0.016 0.000 1.007 92 T CB 1.531 70.407 68.868 0.013 0.000 1.253 92 T HN 0.515 nan 8.240 nan 0.000 0.511 93 E N -0.143 120.066 120.200 0.015 0.000 2.333 93 E HA -0.120 4.229 4.350 -0.001 0.000 0.198 93 E C 1.132 177.746 176.600 0.025 0.000 1.007 93 E CA 1.143 57.553 56.400 0.017 0.000 0.845 93 E CB 0.056 29.763 29.700 0.011 0.000 0.766 93 E HN 0.727 nan 8.360 nan 0.000 0.507 94 E N -0.552 119.669 120.200 0.034 0.000 2.476 94 E HA 0.221 4.570 4.350 -0.001 0.000 0.196 94 E C 0.226 176.859 176.600 0.054 0.000 1.029 94 E CA 0.109 56.537 56.400 0.046 0.000 0.896 94 E CB 1.172 30.908 29.700 0.061 0.000 1.012 94 E HN 0.318 nan 8.360 nan 0.000 0.475 95 G N 0.364 109.193 108.800 0.049 0.000 2.498 95 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.651 95 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.651 95 G C -0.539 174.400 174.900 0.065 0.000 1.284 95 G CA -0.855 44.276 45.100 0.052 0.000 0.950 95 G HN 0.010 nan 8.290 nan 0.000 0.511 96 V N 1.457 121.411 119.914 0.067 0.000 2.572 96 V HA 0.402 4.522 4.120 -0.001 0.000 0.291 96 V C 0.168 176.335 176.094 0.121 0.000 1.039 96 V CA 0.084 62.431 62.300 0.079 0.000 1.055 96 V CB 1.364 33.227 31.823 0.067 0.000 0.969 96 V HN 0.598 nan 8.190 nan 0.000 0.482 97 E N 4.625 124.911 120.200 0.143 0.000 2.158 97 E HA 0.474 4.823 4.350 -0.001 0.000 0.271 97 E C -0.724 176.020 176.600 0.241 0.000 0.911 97 E CA -0.636 55.914 56.400 0.249 0.000 0.767 97 E CB 2.150 31.964 29.700 0.189 0.000 1.120 97 E HN 0.566 nan 8.360 nan 0.000 0.405 98 K N 0.977 121.559 120.400 0.303 0.000 2.164 98 K HA 0.818 5.137 4.320 -0.001 0.000 0.258 98 K C -0.713 176.075 176.600 0.313 0.000 0.951 98 K CA -0.813 55.615 56.287 0.236 0.000 0.844 98 K CB 2.115 34.698 32.500 0.137 0.000 1.099 98 K HN 0.509 nan 8.250 nan 0.000 0.435 99 A N 1.499 124.479 122.820 0.267 0.000 2.549 99 A HA 0.280 4.599 4.320 -0.001 0.000 0.297 99 A C 0.083 177.828 177.584 0.268 0.000 1.061 99 A CA -0.670 51.536 52.037 0.282 0.000 0.690 99 A CB 1.132 20.293 19.000 0.269 0.000 1.287 99 A HN 0.720 nan 8.150 nan 0.000 0.402 100 E N 0.606 120.934 120.200 0.213 0.000 2.152 100 E HA -0.035 4.315 4.350 -0.001 0.000 0.192 100 E C 0.266 177.068 176.600 0.336 0.000 0.983 100 E CA 1.025 57.533 56.400 0.181 0.000 0.818 100 E CB 0.139 29.912 29.700 0.121 0.000 0.758 100 E HN 0.563 nan 8.360 nan 0.000 0.467 101 R N -0.173 120.522 120.500 0.325 0.000 2.795 101 R HA 0.526 4.865 4.340 -0.001 0.000 0.275 101 R C -1.102 175.269 176.300 0.118 0.000 0.981 101 R CA -0.893 55.393 56.100 0.310 0.000 0.917 101 R CB 1.863 32.303 30.300 0.233 0.000 1.202 101 R HN -0.089 nan 8.270 nan 0.000 0.469 102 L N 2.376 123.550 121.223 -0.082 0.000 2.365 102 L HA 0.552 4.891 4.340 -0.001 0.000 0.273 102 L C -1.808 175.014 176.870 -0.080 0.000 1.000 102 L CA -0.845 53.860 54.840 -0.225 0.000 0.819 102 L CB 1.896 43.575 42.059 -0.633 0.000 1.284 102 L HN 0.499 nan 8.230 nan 0.000 0.418 103 L N 5.739 126.919 121.223 -0.072 0.000 2.372 103 L HA 0.562 4.901 4.340 -0.001 0.000 0.274 103 L C -1.597 175.248 176.870 -0.043 0.000 0.988 103 L CA -0.262 54.566 54.840 -0.020 0.000 0.833 103 L CB 1.433 43.463 42.059 -0.049 0.000 1.236 103 L HN 0.529 nan 8.230 nan 0.000 0.410 104 L N 5.477 126.684 121.223 -0.027 0.000 2.261 104 L HA 0.378 4.717 4.340 -0.001 0.000 0.289 104 L C -0.342 176.527 176.870 -0.001 0.000 1.059 104 L CA -0.325 54.499 54.840 -0.027 0.000 0.816 104 L CB 0.883 42.924 42.059 -0.031 0.000 1.191 104 L HN 0.689 nan 8.230 nan 0.000 0.431 105 C N 1.077 120.377 119.300 -0.000 0.000 2.808 105 C HA 0.159 4.618 4.460 -0.001 0.000 0.261 105 C C 1.547 176.558 174.990 0.035 0.000 1.574 105 C CA -0.471 58.557 59.018 0.016 0.000 1.611 105 C CB -0.800 26.947 27.740 0.011 0.000 2.726 105 C HN 0.847 nan 8.230 nan 0.000 0.528 106 T N -2.583 111.996 114.554 0.043 0.000 3.244 106 T HA 0.132 4.481 4.350 -0.001 0.000 0.254 106 T C 0.698 175.488 174.700 0.150 0.000 1.024 106 T CA 0.228 62.369 62.100 0.069 0.000 0.920 106 T CB -0.024 68.869 68.868 0.041 0.000 1.042 106 T HN 0.765 nan 8.240 nan 0.000 0.572 107 H N 1.546 120.632 119.070 0.026 0.000 1.452 107 H HA -0.243 4.312 4.556 -0.002 0.000 0.090 107 H C 0.808 176.182 175.328 0.077 0.000 2.870 107 H CA 1.580 57.653 56.048 0.042 0.000 1.901 107 H CB -0.844 28.936 29.762 0.030 0.000 2.257 107 H HN 0.392 nan 8.280 nan 0.000 0.961 108 K N 0.835 121.405 120.400 0.284 0.000 2.525 108 K HA -0.055 4.264 4.320 -0.001 0.000 0.192 108 K C 0.075 176.768 176.600 0.154 0.000 1.029 108 K CA 0.475 56.896 56.287 0.223 0.000 1.029 108 K CB -0.103 32.554 32.500 0.262 0.000 0.814 108 K HN 0.252 nan 8.250 nan 0.000 0.503 109 D N 1.924 122.411 120.400 0.145 0.000 2.389 109 D HA -0.035 4.604 4.640 -0.001 0.000 0.263 109 D C -1.551 174.779 176.300 0.050 0.000 1.255 109 D CA -1.476 52.570 54.000 0.077 0.000 0.914 109 D CB 1.427 42.263 40.800 0.060 0.000 1.116 109 D HN 0.164 nan 8.370 nan 0.000 0.502 110 P HA -0.018 nan 4.420 nan 0.000 0.249 110 P C 1.074 178.383 177.300 0.014 0.000 1.229 110 P CA 0.133 63.243 63.100 0.017 0.000 0.788 110 P CB 0.403 32.103 31.700 0.000 0.000 1.072 111 T N 1.339 115.902 114.554 0.015 0.000 2.580 111 T HA -0.154 4.195 4.350 -0.001 0.000 0.265 111 T C 1.911 176.618 174.700 0.011 0.000 1.063 111 T CA 1.405 63.512 62.100 0.012 0.000 1.170 111 T CB -0.768 68.105 68.868 0.010 0.000 0.863 111 T HN 0.104 nan 8.240 nan 0.000 0.418 112 L N 0.646 121.874 121.223 0.008 0.000 2.056 112 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 112 L C -0.504 176.372 176.870 0.009 0.000 1.078 112 L CA 1.170 56.011 54.840 0.001 0.000 0.749 112 L CB -1.545 40.504 42.059 -0.017 0.000 0.901 112 L HN 0.209 nan 8.230 nan 0.000 0.433 113 P HA -0.124 nan 4.420 nan 0.000 0.215 113 P C 1.760 179.079 177.300 0.032 0.000 1.153 113 P CA 1.373 64.487 63.100 0.023 0.000 0.853 113 P CB 0.119 31.833 31.700 0.024 0.000 0.788 114 S N -0.681 115.034 115.700 0.024 0.000 2.368 114 S HA -0.118 4.351 4.470 -0.001 0.000 0.224 114 S C 1.755 176.374 174.600 0.033 0.000 1.029 114 S CA 0.840 59.054 58.200 0.023 0.000 0.988 114 S CB -1.114 62.094 63.200 0.015 0.000 0.838 114 S HN 0.064 nan 8.310 nan 0.000 0.462 115 L N 1.784 123.027 121.223 0.034 0.000 2.046 115 L HA 0.051 4.391 4.340 -0.001 0.000 0.208 115 L C 1.741 178.655 176.870 0.072 0.000 1.077 115 L CA 1.721 56.587 54.840 0.044 0.000 0.747 115 L CB -0.551 41.529 42.059 0.036 0.000 0.896 115 L HN 0.281 nan 8.230 nan 0.000 0.432 116 L N -0.488 120.788 121.223 0.088 0.000 2.492 116 L HA 0.202 4.542 4.340 -0.001 0.000 0.223 116 L C 1.434 178.404 176.870 0.168 0.000 1.132 116 L CA 0.529 55.471 54.840 0.171 0.000 0.850 116 L CB -0.753 41.402 42.059 0.161 0.000 0.966 116 L HN 0.547 nan 8.230 nan 0.000 0.454 117 G N 1.061 109.916 108.800 0.092 0.000 2.198 117 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.257 117 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.257 117 G C 0.155 175.090 174.900 0.058 0.000 1.042 117 G CA -0.223 44.911 45.100 0.057 0.000 0.791 117 G HN 0.219 nan 8.290 nan 0.000 0.502 118 L N 0.608 121.877 121.223 0.076 0.000 2.426 118 L HA 0.274 4.613 4.340 -0.001 0.000 0.271 118 L C 1.267 178.159 176.870 0.037 0.000 1.169 118 L CA -0.164 54.718 54.840 0.070 0.000 0.836 118 L CB 0.434 42.532 42.059 0.065 0.000 1.112 118 L HN 0.160 nan 8.230 nan 0.000 0.465 119 T N 3.392 117.962 114.554 0.028 0.000 2.888 119 T HA 0.182 4.531 4.350 -0.001 0.000 0.301 119 T C 0.365 175.077 174.700 0.021 0.000 1.001 119 T CA -0.213 61.896 62.100 0.016 0.000 1.147 119 T CB 0.248 69.122 68.868 0.009 0.000 0.931 119 T HN 0.454 nan 8.240 nan 0.000 0.541 120 R N 1.828 122.337 120.500 0.015 0.000 2.573 120 R HA 0.594 4.933 4.340 -0.001 0.000 0.272 120 R C 0.267 176.580 176.300 0.021 0.000 1.009 120 R CA -0.883 55.227 56.100 0.016 0.000 1.059 120 R CB 1.101 31.399 30.300 -0.003 0.000 1.112 120 R HN 0.447 nan 8.270 nan 0.000 0.517 121 R N 1.065 121.588 120.500 0.039 0.000 2.521 121 R HA 0.247 4.586 4.340 -0.001 0.000 0.295 121 R C -0.074 176.257 176.300 0.051 0.000 1.183 121 R CA 0.461 56.594 56.100 0.055 0.000 0.957 121 R CB 0.901 31.253 30.300 0.086 0.000 1.171 121 R HN 0.899 nan 8.270 nan 0.000 0.494 122 G N 2.581 111.378 108.800 -0.005 0.000 2.574 122 G HA2 -0.433 3.526 3.960 -0.001 0.000 0.286 122 G HA3 -0.433 3.526 3.960 -0.001 0.000 0.286 122 G C 0.518 175.287 174.900 -0.217 0.000 1.212 122 G CA 0.274 45.331 45.100 -0.072 0.000 0.979 122 G HN 0.780 nan 8.290 nan 0.000 0.557 123 A N -0.508 121.993 122.820 -0.532 0.000 2.259 123 A HA 0.611 4.931 4.320 -0.001 0.000 0.208 123 A C 0.562 177.638 177.584 -0.846 0.000 1.201 123 A CA 1.453 53.057 52.037 -0.721 0.000 0.824 123 A CB -0.251 18.250 19.000 -0.832 0.000 0.838 123 A HN 0.845 nan 8.150 nan 0.000 0.485 124 Y N -1.805 118.489 120.300 -0.010 0.000 2.833 124 Y HA 0.634 5.183 4.550 -0.001 0.000 0.319 124 Y C 0.135 176.030 175.900 -0.008 0.000 1.254 124 Y CA -1.743 56.348 58.100 -0.015 0.000 1.138 124 Y CB 0.528 38.974 38.460 -0.025 0.000 1.352 124 Y HN -0.087 nan 8.280 nan 0.000 0.546 125 I N 1.464 122.142 120.570 0.181 0.000 2.395 125 I HA 0.120 4.289 4.170 -0.001 0.000 0.289 125 I C -0.430 175.738 176.117 0.083 0.000 1.023 125 I CA -0.193 61.162 61.300 0.093 0.000 1.350 125 I CB 0.637 38.676 38.000 0.064 0.000 1.409 125 I HN 0.527 nan 8.210 nan 0.000 0.507 126 D N 4.966 125.400 120.400 0.057 0.000 2.389 126 D HA 0.335 4.974 4.640 -0.001 0.000 0.247 126 D C -0.350 175.965 176.300 0.025 0.000 1.128 126 D CA 0.211 54.237 54.000 0.043 0.000 0.884 126 D CB 0.831 41.649 40.800 0.030 0.000 1.194 126 D HN 0.667 nan 8.370 nan 0.000 0.441 127 T N 0.188 114.754 114.554 0.020 0.000 2.843 127 T HA 0.499 4.849 4.350 -0.001 0.000 0.302 127 T C -0.644 174.057 174.700 0.002 0.000 1.232 127 T CA -1.081 61.022 62.100 0.005 0.000 1.009 127 T CB 1.375 70.252 68.868 0.016 0.000 1.254 127 T HN 0.373 nan 8.240 nan 0.000 0.504 128 D N 0.177 120.569 120.400 -0.014 0.000 2.478 128 D HA 0.266 4.905 4.640 -0.001 0.000 0.269 128 D C 1.304 177.601 176.300 -0.005 0.000 1.232 128 D CA -0.591 53.399 54.000 -0.017 0.000 1.059 128 D CB 0.267 41.043 40.800 -0.039 0.000 1.104 128 D HN 0.623 nan 8.370 nan 0.000 0.566 129 E N -0.275 119.921 120.200 -0.006 0.000 2.086 129 E HA -0.148 4.201 4.350 -0.001 0.000 0.200 129 E C 1.984 178.609 176.600 0.042 0.000 1.012 129 E CA 2.245 58.668 56.400 0.038 0.000 0.812 129 E CB -0.937 28.782 29.700 0.030 0.000 0.743 129 E HN 0.634 nan 8.360 nan 0.000 0.453 130 G N -1.782 106.941 108.800 -0.128 0.000 2.848 130 G HA2 0.204 4.163 3.960 -0.001 0.000 0.208 130 G HA3 0.204 4.163 3.960 -0.001 0.000 0.208 130 G C 1.014 175.887 174.900 -0.046 0.000 1.152 130 G CA 0.393 45.343 45.100 -0.251 0.000 0.789 130 G HN 0.733 nan 8.290 nan 0.000 0.531 131 G N -0.461 108.353 108.800 0.025 0.000 2.163 131 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.213 131 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.213 131 G C 0.399 175.343 174.900 0.074 0.000 0.991 131 G CA -0.348 44.803 45.100 0.085 0.000 0.653 131 G HN 0.586 nan 8.290 nan 0.000 0.518 132 R N 1.602 122.084 120.500 -0.029 0.000 2.347 132 R HA 0.487 4.827 4.340 -0.001 0.000 0.304 132 R C 1.217 177.433 176.300 -0.140 0.000 1.072 132 R CA 0.449 56.415 56.100 -0.223 0.000 0.980 132 R CB 0.684 30.847 30.300 -0.228 0.000 0.986 132 R HN 0.422 nan 8.270 nan 0.000 0.448 133 T N -1.479 112.979 114.554 -0.160 0.000 2.814 133 T HA 0.033 4.383 4.350 -0.001 0.000 0.284 133 T C 1.493 176.173 174.700 -0.033 0.000 0.998 133 T CA -0.318 61.746 62.100 -0.060 0.000 0.935 133 T CB 1.069 69.918 68.868 -0.031 0.000 1.167 133 T HN 0.548 nan 8.240 nan 0.000 0.545 134 S N -1.505 114.203 115.700 0.014 0.000 2.555 134 S HA 0.010 4.479 4.470 -0.001 0.000 0.230 134 S C 0.291 174.926 174.600 0.059 0.000 0.978 134 S CA -0.287 57.924 58.200 0.018 0.000 0.934 134 S CB -0.908 62.299 63.200 0.012 0.000 0.766 134 S HN 0.707 nan 8.310 nan 0.000 0.533 135 Y N 2.833 123.104 120.300 -0.048 0.000 2.417 135 Y HA 0.413 4.963 4.550 -0.001 0.000 0.336 135 Y C -2.814 173.071 175.900 -0.025 0.000 0.961 135 Y CA -3.257 54.837 58.100 -0.011 0.000 1.215 135 Y CB 1.073 39.538 38.460 0.008 0.000 1.120 135 Y HN 0.097 nan 8.280 nan 0.000 0.499 136 P HA -0.015 nan 4.420 nan 0.000 0.261 136 P C -0.561 176.880 177.300 0.234 0.000 1.173 136 P CA 0.981 64.185 63.100 0.173 0.000 0.760 136 P CB 0.394 32.179 31.700 0.143 0.000 0.783 137 R N -0.790 119.736 120.500 0.043 0.000 3.892 137 R HA -0.119 4.221 4.340 -0.001 0.000 0.441 137 R C -0.784 175.553 176.300 0.062 0.000 1.052 137 R CA 0.320 56.521 56.100 0.168 0.000 1.190 137 R CB -2.191 28.344 30.300 0.391 0.000 1.808 137 R HN 0.288 nan 8.270 nan 0.000 0.538 138 V N 1.457 121.243 119.914 -0.213 0.000 2.409 138 V HA 0.483 4.602 4.120 -0.001 0.000 0.291 138 V C -0.210 175.712 176.094 -0.286 0.000 1.020 138 V CA -0.474 61.657 62.300 -0.283 0.000 0.848 138 V CB 1.231 32.810 31.823 -0.407 0.000 0.990 138 V HN 0.083 nan 8.190 nan 0.000 0.430 139 Y N 2.226 122.459 120.300 -0.112 0.000 2.621 139 Y HA 0.879 5.428 4.550 -0.002 0.000 0.334 139 Y C 0.366 176.227 175.900 -0.065 0.000 1.074 139 Y CA -0.913 57.149 58.100 -0.064 0.000 1.149 139 Y CB 2.145 40.574 38.460 -0.052 0.000 1.302 139 Y HN 0.696 nan 8.280 nan 0.000 0.501 140 A N 0.571 123.468 122.820 0.128 0.000 2.549 140 A HA 0.944 5.263 4.320 -0.001 0.000 0.297 140 A C -1.615 176.004 177.584 0.058 0.000 1.061 140 A CA -0.288 51.785 52.037 0.061 0.000 0.690 140 A CB 1.364 20.384 19.000 0.034 0.000 1.287 140 A HN 1.036 nan 8.150 nan 0.000 0.402 141 A N 0.159 122.998 122.820 0.032 0.000 2.606 141 A HA 1.001 5.320 4.320 -0.001 0.000 0.293 141 A C 0.562 178.146 177.584 -0.001 0.000 1.082 141 A CA 0.334 52.385 52.037 0.024 0.000 0.685 141 A CB 0.652 19.667 19.000 0.025 0.000 1.284 141 A HN 2.923 nan 8.150 nan 0.000 0.408 142 G N -0.747 108.046 108.800 -0.012 0.000 2.539 142 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.256 142 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.256 142 G C 0.948 175.782 174.900 -0.109 0.000 1.233 142 G CA 0.608 45.685 45.100 -0.038 0.000 0.936 142 G HN 1.705 nan 8.290 nan 0.000 0.571 143 V N 1.431 121.251 119.914 -0.155 0.000 2.469 143 V HA -0.053 4.066 4.120 -0.001 0.000 0.251 143 V C 3.439 179.387 176.094 -0.243 0.000 1.064 143 V CA 3.269 65.385 62.300 -0.307 0.000 1.066 143 V CB -1.337 30.147 31.823 -0.565 0.000 0.667 143 V HN 1.681 nan 8.190 nan 0.000 0.461 144 A N 1.360 124.117 122.820 -0.106 0.000 1.986 144 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 144 A C 2.174 179.775 177.584 0.029 0.000 1.171 144 A CA 2.119 54.158 52.037 0.003 0.000 0.640 144 A CB -0.420 18.593 19.000 0.020 0.000 0.811 144 A HN 0.766 nan 8.150 nan 0.000 0.451 145 R N -2.017 118.454 120.500 -0.048 0.000 2.552 145 R HA 0.441 4.780 4.340 -0.001 0.000 0.314 145 R C 0.824 177.027 176.300 -0.162 0.000 1.041 145 R CA 0.603 56.686 56.100 -0.028 0.000 1.076 145 R CB -0.494 29.804 30.300 -0.003 0.000 1.290 145 R HN 0.747 nan 8.270 nan 0.000 0.563 146 G N 1.330 109.821 108.800 -0.515 0.000 2.131 146 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.223 146 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.223 146 G C -0.341 174.222 174.900 -0.561 0.000 0.990 146 G CA -0.403 44.112 45.100 -0.974 0.000 0.671 146 G HN 0.166 nan 8.290 nan 0.000 0.521 147 K N 1.079 121.260 120.400 -0.366 0.000 2.155 147 K HA 0.454 4.774 4.320 -0.001 0.000 0.240 147 K C 0.586 177.065 176.600 -0.201 0.000 1.193 147 K CA 0.371 56.534 56.287 -0.207 0.000 1.104 147 K CB 0.473 32.901 32.500 -0.120 0.000 1.558 147 K HN 1.024 nan 8.250 nan 0.000 0.313 148 V N -0.744 119.042 119.914 -0.213 0.000 3.040 148 V HA 0.609 4.728 4.120 -0.001 0.000 0.312 148 V C -2.456 173.625 176.094 -0.023 0.000 1.115 148 V CA -2.489 59.740 62.300 -0.119 0.000 0.998 148 V CB 1.109 32.838 31.823 -0.157 0.000 1.042 148 V HN 0.271 nan 8.190 nan 0.000 0.433 149 P HA 0.351 nan 4.420 nan 0.000 0.264 149 P C 0.372 177.717 177.300 0.075 0.000 1.193 149 P CA 0.626 63.766 63.100 0.067 0.000 0.763 149 P CB 0.275 32.062 31.700 0.145 0.000 0.810 150 G N 1.976 110.743 108.800 -0.055 0.000 2.398 150 G HA2 0.304 4.263 3.960 -0.001 0.000 0.246 150 G HA3 0.304 4.263 3.960 -0.001 0.000 0.246 150 G C -0.782 173.956 174.900 -0.270 0.000 1.289 150 G CA -0.022 45.035 45.100 -0.072 0.000 0.869 150 G HN 0.601 nan 8.290 nan 0.000 0.543 151 H N -0.006 119.079 119.070 0.025 0.000 2.996 151 H HA 0.492 5.048 4.556 -0.001 0.000 0.368 151 H C 0.972 176.341 175.328 0.069 0.000 1.185 151 H CA -0.032 56.042 56.048 0.045 0.000 1.160 151 H CB 1.917 31.692 29.762 0.021 0.000 1.820 151 H HN 0.540 nan 8.280 nan 0.000 0.547 152 A N 1.769 124.720 122.820 0.218 0.000 1.883 152 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 152 A C 2.047 179.796 177.584 0.274 0.000 1.186 152 A CA 2.188 54.378 52.037 0.254 0.000 0.624 152 A CB -0.518 18.676 19.000 0.323 0.000 0.822 152 A HN 0.665 nan 8.150 nan 0.000 0.444 153 I N -0.128 120.535 120.570 0.155 0.000 2.394 153 I HA -0.168 4.001 4.170 -0.001 0.000 0.251 153 I C 2.105 178.193 176.117 -0.048 0.000 1.136 153 I CA 1.042 62.265 61.300 -0.128 0.000 1.425 153 I CB -0.185 37.609 38.000 -0.344 0.000 1.079 153 I HN 0.390 nan 8.210 nan 0.000 0.425 154 I N -0.653 119.926 120.570 0.014 0.000 2.179 154 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 154 I C 2.439 178.561 176.117 0.009 0.000 1.088 154 I CA 1.386 62.685 61.300 -0.001 0.000 1.357 154 I CB -0.516 37.505 38.000 0.036 0.000 1.051 154 I HN 0.107 nan 8.210 nan 0.000 0.409 155 S N 0.533 116.261 115.700 0.047 0.000 2.383 155 S HA -0.078 4.391 4.470 -0.001 0.000 0.227 155 S C 2.222 176.853 174.600 0.051 0.000 1.026 155 S CA 1.180 59.405 58.200 0.042 0.000 0.981 155 S CB -0.221 63.015 63.200 0.061 0.000 0.818 155 S HN 0.517 nan 8.310 nan 0.000 0.472 156 A N 1.463 124.336 122.820 0.089 0.000 1.877 156 A HA 0.067 4.386 4.320 -0.001 0.000 0.216 156 A C 2.313 179.910 177.584 0.023 0.000 1.186 156 A CA 1.741 53.840 52.037 0.104 0.000 0.620 156 A CB -1.401 17.735 19.000 0.226 0.000 0.822 156 A HN 0.513 nan 8.150 nan 0.000 0.443 157 G N -0.508 108.281 108.800 -0.018 0.000 2.418 157 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 157 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 157 G C 1.298 176.164 174.900 -0.057 0.000 1.158 157 G CA 1.416 46.475 45.100 -0.068 0.000 0.771 157 G HN 0.540 nan 8.290 nan 0.000 0.545 158 D N 0.166 120.554 120.400 -0.020 0.000 2.178 158 D HA 0.016 4.655 4.640 -0.001 0.000 0.202 158 D C 2.610 178.934 176.300 0.040 0.000 0.974 158 D CA 1.336 55.358 54.000 0.038 0.000 0.841 158 D CB -0.513 40.303 40.800 0.027 0.000 0.953 158 D HN 0.201 nan 8.370 nan 0.000 0.478 159 G N 0.144 108.942 108.800 -0.003 0.000 2.418 159 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 159 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 159 G C 1.681 176.520 174.900 -0.101 0.000 1.158 159 G CA 1.027 46.114 45.100 -0.022 0.000 0.771 159 G HN 0.394 nan 8.290 nan 0.000 0.545 160 A N -0.203 122.488 122.820 -0.216 0.000 1.898 160 A HA 0.006 4.325 4.320 -0.001 0.000 0.216 160 A C 2.219 179.556 177.584 -0.412 0.000 1.181 160 A CA 1.655 53.320 52.037 -0.621 0.000 0.620 160 A CB -0.651 17.721 19.000 -1.047 0.000 0.819 160 A HN 0.420 nan 8.150 nan 0.000 0.442 161 Y N 0.765 120.881 120.300 -0.306 0.000 2.145 161 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 161 Y C 2.384 178.245 175.900 -0.065 0.000 1.145 161 Y CA 1.826 59.827 58.100 -0.165 0.000 1.148 161 Y CB -0.470 37.948 38.460 -0.069 0.000 0.981 161 Y HN 0.067 nan 8.280 nan 0.000 0.507 162 V N 0.206 120.089 119.914 -0.051 0.000 2.427 162 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 162 V C 2.646 178.648 176.094 -0.154 0.000 1.051 162 V CA 1.603 63.849 62.300 -0.090 0.000 1.048 162 V CB -1.531 30.294 31.823 0.002 0.000 0.666 162 V HN 0.528 nan 8.190 nan 0.000 0.456 163 A N -0.195 122.530 122.820 -0.158 0.000 1.902 163 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 163 A C 2.394 179.893 177.584 -0.141 0.000 1.181 163 A CA 1.937 53.879 52.037 -0.158 0.000 0.623 163 A CB -0.643 18.315 19.000 -0.069 0.000 0.818 163 A HN 0.326 nan 8.150 nan 0.000 0.443 164 V N -0.386 119.448 119.914 -0.133 0.000 2.407 164 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 164 V C 2.385 178.372 176.094 -0.179 0.000 1.055 164 V CA 2.049 64.314 62.300 -0.058 0.000 1.049 164 V CB -0.954 30.799 31.823 -0.117 0.000 0.662 164 V HN 0.644 nan 8.190 nan 0.000 0.455 165 H N -1.099 117.878 119.070 -0.154 0.000 2.502 165 H HA 0.073 4.628 4.556 -0.002 0.000 0.283 165 H C 2.123 177.389 175.328 -0.103 0.000 1.015 165 H CA 1.155 57.123 56.048 -0.133 0.000 1.298 165 H CB 0.184 29.815 29.762 -0.218 0.000 1.411 165 H HN 0.368 nan 8.280 nan 0.000 0.556 166 L N 0.127 121.263 121.223 -0.144 0.000 2.072 166 L HA -0.120 4.219 4.340 -0.001 0.000 0.205 166 L C 2.124 178.881 176.870 -0.188 0.000 1.079 166 L CA 0.719 55.347 54.840 -0.353 0.000 0.752 166 L CB -0.201 41.431 42.059 -0.711 0.000 0.906 166 L HN -0.041 nan 8.230 nan 0.000 0.436 167 V N -0.589 119.201 119.914 -0.207 0.000 2.427 167 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 167 V C 2.592 178.611 176.094 -0.126 0.000 1.051 167 V CA 1.866 64.010 62.300 -0.260 0.000 1.048 167 V CB -0.381 31.076 31.823 -0.609 0.000 0.666 167 V HN 0.453 nan 8.190 nan 0.000 0.456 168 S N 0.002 115.689 115.700 -0.022 0.000 2.368 168 S HA -0.218 4.251 4.470 -0.001 0.000 0.225 168 S C 1.733 176.373 174.600 0.067 0.000 1.030 168 S CA 1.610 59.851 58.200 0.068 0.000 0.999 168 S CB -0.393 62.885 63.200 0.129 0.000 0.844 168 S HN 0.615 nan 8.310 nan 0.000 0.459 169 D N 1.195 121.640 120.400 0.076 0.000 2.097 169 D HA -0.044 4.595 4.640 -0.001 0.000 0.197 169 D C 1.916 178.254 176.300 0.064 0.000 0.984 169 D CA 0.569 54.627 54.000 0.096 0.000 0.826 169 D CB -0.502 40.402 40.800 0.175 0.000 0.973 169 D HN 0.210 nan 8.370 nan 0.000 0.460 170 L N 0.982 122.223 121.223 0.031 0.000 2.046 170 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 170 L C 1.963 178.838 176.870 0.007 0.000 1.077 170 L CA 1.733 56.581 54.840 0.013 0.000 0.747 170 L CB -0.152 41.890 42.059 -0.028 0.000 0.896 170 L HN -0.118 nan 8.230 nan 0.000 0.432 171 R N -0.816 119.683 120.500 -0.001 0.000 2.246 171 R HA 0.222 4.562 4.340 -0.001 0.000 0.199 171 R C 1.187 177.505 176.300 0.030 0.000 0.984 171 R CA 0.631 56.738 56.100 0.012 0.000 1.015 171 R CB -0.129 30.180 30.300 0.015 0.000 0.930 171 R HN 0.546 nan 8.270 nan 0.000 0.475 172 G N 1.965 110.788 108.800 0.038 0.000 2.176 172 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.252 172 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.252 172 G C -0.209 174.718 174.900 0.046 0.000 1.024 172 G CA 0.587 45.712 45.100 0.042 0.000 0.755 172 G HN 0.430 nan 8.290 nan 0.000 0.507 173 E N -0.436 119.798 120.200 0.057 0.000 2.375 173 E HA 0.460 4.809 4.350 -0.001 0.000 0.280 173 E C -2.997 173.650 176.600 0.080 0.000 0.972 173 E CA -2.167 54.269 56.400 0.060 0.000 0.782 173 E CB 1.704 31.434 29.700 0.050 0.000 1.229 173 E HN -0.019 nan 8.360 nan 0.000 0.439 174 P HA -0.026 nan 4.420 nan 0.000 0.261 174 P C -1.485 175.851 177.300 0.060 0.000 1.183 174 P CA 0.430 63.568 63.100 0.064 0.000 0.761 174 P CB -0.175 31.549 31.700 0.040 0.000 0.785 175 Y N 4.749 125.002 120.300 -0.078 0.000 2.342 175 Y HA 0.452 5.001 4.550 -0.001 0.000 0.334 175 Y C 0.132 175.953 175.900 -0.131 0.000 1.067 175 Y CA -0.584 57.462 58.100 -0.091 0.000 1.128 175 Y CB 1.278 39.695 38.460 -0.073 0.000 1.200 175 Y HN 0.294 nan 8.280 nan 0.000 0.464 176 K N 3.457 123.260 120.400 -0.996 0.000 2.464 176 K HA 0.377 4.696 4.320 -0.001 0.000 0.253 176 K C -1.939 174.023 176.600 -1.063 0.000 0.933 176 K CA -0.960 54.766 56.287 -0.935 0.000 0.801 176 K CB 1.999 33.956 32.500 -0.905 0.000 1.271 176 K HN 0.485 nan 8.250 nan 0.000 0.430 177 D N 2.361 122.403 120.400 -0.596 0.000 2.483 177 D HA 0.229 4.868 4.640 -0.001 0.000 0.281 177 D C -1.149 175.168 176.300 0.029 0.000 1.174 177 D CA -0.143 53.687 54.000 -0.285 0.000 0.938 177 D CB 0.010 40.727 40.800 -0.137 0.000 1.002 177 D HN 0.610 nan 8.370 nan 0.000 0.501 178 H N 0.300 119.271 119.070 -0.165 0.000 2.524 178 H HA 0.641 5.196 4.556 -0.001 0.000 0.353 178 H C -0.020 175.258 175.328 -0.085 0.000 1.136 178 H CA -1.441 54.545 56.048 -0.102 0.000 1.193 178 H CB 1.977 31.687 29.762 -0.086 0.000 1.558 178 H HN 0.331 nan 8.280 nan 0.000 0.515 179 A N 3.554 126.399 122.820 0.042 0.000 2.425 179 A HA 0.154 4.473 4.320 -0.001 0.000 0.249 179 A C -0.031 177.562 177.584 0.015 0.000 1.084 179 A CA -0.359 51.681 52.037 0.005 0.000 0.781 179 A CB 0.323 19.314 19.000 -0.014 0.000 1.019 179 A HN 0.445 nan 8.150 nan 0.000 0.490 180 L N 0.000 121.228 121.223 0.008 0.000 2.949 180 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 180 L CA 0.000 54.845 54.840 0.008 0.000 0.813 180 L CB 0.000 42.062 42.059 0.005 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502