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_A 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 0.000 176.539 176.519 0.034 0.000 1.175 2 W CA 0.000 57.362 57.345 0.029 0.000 1.226 2 W CB 0.000 29.478 29.460 0.030 0.000 1.126 3 D N 0.227 120.782 120.400 0.259 0.000 2.137 3 D HA 0.078 4.670 4.640 -0.081 0.000 0.202 3 D C 0.088 176.490 176.300 0.170 0.000 0.970 3 D CA 1.533 55.627 54.000 0.158 0.000 0.837 3 D CB 0.587 41.446 40.800 0.098 0.000 0.981 3 D HN -0.017 nan 8.370 nan 0.000 0.475 4 V N 1.145 121.170 119.914 0.186 0.000 2.808 4 V HA 0.363 4.434 4.120 -0.081 0.000 0.308 4 V C -0.428 175.702 176.094 0.060 0.000 1.099 4 V CA -0.723 61.643 62.300 0.110 0.000 0.920 4 V CB 2.950 34.795 31.823 0.035 0.000 1.014 4 V HN -0.112 nan 8.190 nan 0.000 0.425 5 I N 3.697 124.269 120.570 0.003 0.000 2.362 5 I HA 0.467 4.588 4.170 -0.081 0.000 0.289 5 I C -0.633 175.426 176.117 -0.096 0.000 0.994 5 I CA -0.815 60.415 61.300 -0.116 0.000 1.158 5 I CB 2.048 39.977 38.000 -0.119 0.000 1.315 5 I HN 0.308 nan 8.210 nan 0.000 0.451 6 V N 7.610 127.454 119.914 -0.116 0.000 2.370 6 V HA 0.265 4.337 4.120 -0.081 0.000 0.279 6 V C 0.047 176.090 176.094 -0.087 0.000 1.029 6 V CA -0.605 61.648 62.300 -0.079 0.000 0.870 6 V CB 1.684 33.471 31.823 -0.060 0.000 0.984 6 V HN 0.357 nan 8.190 nan 0.000 0.451 7 V N 4.467 124.341 119.914 -0.067 0.000 2.350 7 V HA 0.874 4.945 4.120 -0.081 0.000 0.276 7 V C 0.574 176.648 176.094 -0.033 0.000 1.028 7 V CA 0.287 62.551 62.300 -0.060 0.000 0.860 7 V CB 0.725 32.510 31.823 -0.062 0.000 0.990 7 V HN 1.236 nan 8.190 nan 0.000 0.453 8 G N 3.482 112.264 108.800 -0.029 0.000 3.326 8 G HA2 0.246 4.158 3.960 -0.081 0.000 0.681 8 G HA3 0.246 4.158 3.960 -0.081 0.000 0.681 8 G C 0.019 174.915 174.900 -0.007 0.000 1.255 8 G CA -0.467 44.629 45.100 -0.007 0.000 0.976 8 G HN 1.202 nan 8.290 nan 0.000 0.563 9 G N 0.587 109.383 108.800 -0.006 0.000 4.098 9 G HA2 0.682 4.594 3.960 -0.081 0.000 0.300 9 G HA3 0.682 4.594 3.960 -0.081 0.000 0.300 9 G C 0.810 175.716 174.900 0.008 0.000 1.187 9 G CA 0.922 46.020 45.100 -0.003 0.000 0.964 9 G HN 1.254 nan 8.290 nan 0.000 0.559 10 G N 0.389 109.202 108.800 0.022 0.000 2.531 10 G HA2 0.482 4.393 3.960 -0.081 0.000 0.281 10 G HA3 0.482 4.393 3.960 -0.081 0.000 0.281 10 G C -1.165 173.765 174.900 0.049 0.000 1.382 10 G CA -0.986 44.134 45.100 0.032 0.000 1.045 10 G HN -0.035 nan 8.290 nan 0.000 0.533 11 P HA -0.132 nan 4.420 nan 0.000 0.215 11 P C 2.342 179.700 177.300 0.097 0.000 1.153 11 P CA 2.379 65.539 63.100 0.101 0.000 0.853 11 P CB 0.073 31.861 31.700 0.147 0.000 0.788 12 S N -1.173 114.574 115.700 0.079 0.000 2.355 12 S HA -0.072 4.349 4.470 -0.081 0.000 0.222 12 S C 2.342 176.970 174.600 0.046 0.000 1.031 12 S CA 1.370 59.605 58.200 0.059 0.000 0.993 12 S CB -1.954 61.276 63.200 0.051 0.000 0.859 12 S HN 0.189 nan 8.310 nan 0.000 0.453 13 G N 1.891 110.716 108.800 0.041 0.000 2.402 13 G HA2 0.005 3.917 3.960 -0.081 0.000 0.216 13 G HA3 0.005 3.917 3.960 -0.081 0.000 0.216 13 G C 1.495 176.414 174.900 0.032 0.000 1.162 13 G CA 0.848 45.963 45.100 0.025 0.000 0.777 13 G HN 0.495 nan 8.290 nan 0.000 0.539 14 L N 0.570 121.820 121.223 0.045 0.000 2.156 14 L HA -0.019 4.272 4.340 -0.081 0.000 0.208 14 L C 3.068 179.990 176.870 0.086 0.000 1.095 14 L CA 1.114 55.988 54.840 0.056 0.000 0.770 14 L CB -0.330 41.762 42.059 0.055 0.000 0.914 14 L HN 0.352 nan 8.230 nan 0.000 0.439 15 S N -0.054 115.705 115.700 0.099 0.000 2.368 15 S HA -0.140 4.281 4.470 -0.081 0.000 0.224 15 S C 2.174 176.870 174.600 0.160 0.000 1.029 15 S CA 1.172 59.455 58.200 0.139 0.000 0.988 15 S CB -0.040 63.225 63.200 0.108 0.000 0.838 15 S HN 0.413 nan 8.310 nan 0.000 0.462 16 A N 1.516 124.385 122.820 0.081 0.000 1.908 16 A HA 0.142 4.413 4.320 -0.081 0.000 0.218 16 A C 2.479 180.127 177.584 0.108 0.000 1.181 16 A CA 1.963 54.039 52.037 0.066 0.000 0.627 16 A CB -1.450 17.558 19.000 0.013 0.000 0.818 16 A HN 0.776 nan 8.150 nan 0.000 0.445 17 A N -0.422 122.445 122.820 0.079 0.000 1.908 17 A HA -0.061 4.210 4.320 -0.081 0.000 0.218 17 A C 2.144 179.787 177.584 0.099 0.000 1.181 17 A CA 1.814 53.892 52.037 0.067 0.000 0.627 17 A CB -0.663 18.361 19.000 0.040 0.000 0.818 17 A HN 0.813 nan 8.150 nan 0.000 0.445 18 L N -1.489 119.807 121.223 0.121 0.000 2.012 18 L HA -0.105 4.186 4.340 -0.081 0.000 0.210 18 L C 2.173 179.065 176.870 0.037 0.000 1.073 18 L CA 2.100 56.986 54.840 0.077 0.000 0.748 18 L CB -0.864 41.201 42.059 0.010 0.000 0.891 18 L HN 0.318 nan 8.230 nan 0.000 0.431 19 F N -0.586 119.356 119.950 -0.013 0.000 2.146 19 F HA -0.147 4.331 4.527 -0.082 0.000 0.298 19 F C 2.265 178.067 175.800 0.003 0.000 1.096 19 F CA 1.483 59.490 58.000 0.011 0.000 1.275 19 F CB -0.606 38.414 39.000 0.033 0.000 1.008 19 F HN 0.035 nan 8.300 nan 0.000 0.480 20 L N -0.818 120.491 121.223 0.143 0.000 2.056 20 L HA -0.197 4.095 4.340 -0.081 0.000 0.207 20 L C 2.694 179.576 176.870 0.019 0.000 1.078 20 L CA 1.158 56.019 54.840 0.034 0.000 0.749 20 L CB -1.064 41.007 42.059 0.020 0.000 0.901 20 L HN 0.119 nan 8.230 nan 0.000 0.433 21 A N 0.170 123.021 122.820 0.052 0.000 1.902 21 A HA -0.188 4.083 4.320 -0.081 0.000 0.217 21 A C 2.357 179.969 177.584 0.046 0.000 1.181 21 A CA 1.377 53.456 52.037 0.070 0.000 0.623 21 A CB -0.466 18.603 19.000 0.114 0.000 0.818 21 A HN 0.316 nan 8.150 nan 0.000 0.443 22 R N -0.547 119.945 120.500 -0.014 0.000 2.237 22 R HA 0.011 4.303 4.340 -0.081 0.000 0.219 22 R C 1.861 178.149 176.300 -0.020 0.000 1.080 22 R CA 0.815 56.861 56.100 -0.090 0.000 0.995 22 R CB -0.299 29.814 30.300 -0.311 0.000 0.875 22 R HN 0.483 nan 8.270 nan 0.000 0.462 23 A N 0.108 122.914 122.820 -0.024 0.000 2.251 23 A HA 0.231 4.503 4.320 -0.081 0.000 0.209 23 A C 1.331 178.860 177.584 -0.092 0.000 1.187 23 A CA 0.663 52.630 52.037 -0.116 0.000 0.823 23 A CB -0.025 18.721 19.000 -0.423 0.000 0.846 23 A HN 0.408 nan 8.150 nan 0.000 0.486 24 G N -1.243 107.540 108.800 -0.027 0.000 2.143 24 G HA2 -0.203 3.709 3.960 -0.081 0.000 0.249 24 G HA3 -0.203 3.709 3.960 -0.081 0.000 0.249 24 G C 0.037 174.934 174.900 -0.005 0.000 0.981 24 G CA 0.324 45.420 45.100 -0.006 0.000 0.665 24 G HN 0.434 nan 8.290 nan 0.000 0.528 25 L N -0.185 121.034 121.223 -0.006 0.000 2.379 25 L HA 0.497 4.789 4.340 -0.081 0.000 0.269 25 L C 0.883 177.797 176.870 0.075 0.000 1.084 25 L CA -0.858 53.993 54.840 0.018 0.000 0.802 25 L CB 1.365 43.422 42.059 -0.004 0.000 1.175 25 L HN 0.096 nan 8.230 nan 0.000 0.448 26 K N 2.244 122.709 120.400 0.107 0.000 2.273 26 K HA 0.395 4.667 4.320 -0.081 0.000 0.287 26 K C -1.194 175.622 176.600 0.361 0.000 1.089 26 K CA -0.244 56.162 56.287 0.199 0.000 0.909 26 K CB 1.079 33.636 32.500 0.095 0.000 1.123 26 K HN 0.373 nan 8.250 nan 0.000 0.473 27 V N 6.188 126.308 119.914 0.344 0.000 2.680 27 V HA 0.559 4.631 4.120 -0.081 0.000 0.309 27 V C -1.624 174.470 176.094 0.000 0.000 1.052 27 V CA -1.040 61.382 62.300 0.203 0.000 0.908 27 V CB 1.735 33.606 31.823 0.080 0.000 1.001 27 V HN 0.727 nan 8.190 nan 0.000 0.431 28 L N 6.906 127.892 121.223 -0.395 0.000 2.362 28 L HA 0.766 5.057 4.340 -0.081 0.000 0.275 28 L C -1.023 175.596 176.870 -0.418 0.000 0.998 28 L CA -0.079 54.297 54.840 -0.772 0.000 0.820 28 L CB 2.082 43.042 42.059 -1.832 0.000 1.270 28 L HN 0.479 nan 8.230 nan 0.000 0.415 29 V N 6.347 126.095 119.914 -0.277 0.000 2.398 29 V HA 0.457 4.529 4.120 -0.081 0.000 0.286 29 V C -0.128 175.865 176.094 -0.168 0.000 1.026 29 V CA -0.458 61.740 62.300 -0.170 0.000 0.868 29 V CB 1.482 33.251 31.823 -0.090 0.000 0.982 29 V HN 0.617 nan 8.190 nan 0.000 0.443 30 L N 4.464 125.601 121.223 -0.144 0.000 2.298 30 L HA 0.584 4.876 4.340 -0.081 0.000 0.284 30 L C -0.791 176.036 176.870 -0.072 0.000 1.013 30 L CA -0.266 54.507 54.840 -0.113 0.000 0.824 30 L CB 1.691 43.681 42.059 -0.116 0.000 1.221 30 L HN 0.639 nan 8.230 nan 0.000 0.418 31 D N 1.558 121.925 120.400 -0.054 0.000 2.505 31 D HA 0.388 4.979 4.640 -0.081 0.000 0.249 31 D C 0.885 177.167 176.300 -0.030 0.000 1.082 31 D CA -0.371 53.607 54.000 -0.037 0.000 0.839 31 D CB 2.208 42.990 40.800 -0.030 0.000 1.317 31 D HN 0.498 nan 8.370 nan 0.000 0.497 32 G N 1.858 110.643 108.800 -0.025 0.000 2.744 32 G HA2 0.277 4.188 3.960 -0.081 0.000 0.211 32 G HA3 0.277 4.188 3.960 -0.081 0.000 0.211 32 G C 1.105 175.992 174.900 -0.022 0.000 1.143 32 G CA 0.181 45.267 45.100 -0.023 0.000 0.788 32 G HN 1.128 nan 8.290 nan 0.000 0.534 33 G N -0.092 108.694 108.800 -0.023 0.000 2.147 33 G HA2 -0.266 3.646 3.960 -0.081 0.000 0.244 33 G HA3 -0.266 3.646 3.960 -0.081 0.000 0.244 33 G C 0.730 175.612 174.900 -0.030 0.000 1.005 33 G CA 0.267 45.352 45.100 -0.024 0.000 0.713 33 G HN 0.573 nan 8.290 nan 0.000 0.515 34 R N 0.125 120.603 120.500 -0.036 0.000 2.652 34 R HA 0.332 4.623 4.340 -0.081 0.000 0.372 34 R C 1.062 177.317 176.300 -0.076 0.000 1.104 34 R CA 0.355 56.424 56.100 -0.052 0.000 1.072 34 R CB 0.734 31.003 30.300 -0.052 0.000 1.367 34 R HN 0.341 nan 8.270 nan 0.000 0.577 35 S N 1.201 116.866 115.700 -0.059 0.000 2.563 35 S HA -0.032 4.390 4.470 -0.081 0.000 0.294 35 S C 1.324 175.869 174.600 -0.092 0.000 1.279 35 S CA -0.108 58.053 58.200 -0.065 0.000 1.069 35 S CB 0.568 63.751 63.200 -0.029 0.000 0.828 35 S HN 0.158 nan 8.310 nan 0.000 0.497 36 K N 3.830 124.145 120.400 -0.142 0.000 2.280 36 K HA -0.031 4.240 4.320 -0.081 0.000 0.202 36 K C 1.700 178.261 176.600 -0.065 0.000 1.047 36 K CA 0.716 56.919 56.287 -0.140 0.000 0.942 36 K CB -0.649 31.729 32.500 -0.204 0.000 0.739 36 K HN 0.532 nan 8.250 nan 0.000 0.457 37 V N 1.178 121.071 119.914 -0.036 0.000 3.461 37 V HA -0.087 3.984 4.120 -0.081 0.000 0.267 37 V C 1.694 177.775 176.094 -0.022 0.000 1.186 37 V CA 0.869 63.159 62.300 -0.016 0.000 1.154 37 V CB -0.281 31.545 31.823 0.004 0.000 0.802 37 V HN 0.231 nan 8.190 nan 0.000 0.474 38 K N 0.406 120.788 120.400 -0.030 0.000 2.074 38 K HA -0.146 4.125 4.320 -0.081 0.000 0.209 38 K C 1.904 178.490 176.600 -0.023 0.000 1.048 38 K CA 1.650 57.920 56.287 -0.027 0.000 0.926 38 K CB -0.507 31.975 32.500 -0.031 0.000 0.713 38 K HN 0.576 nan 8.250 nan 0.000 0.444 39 G N 0.719 109.505 108.800 -0.024 0.000 2.920 39 G HA2 0.023 3.935 3.960 -0.081 0.000 0.208 39 G HA3 0.023 3.935 3.960 -0.081 0.000 0.208 39 G C 0.317 175.209 174.900 -0.013 0.000 1.159 39 G CA -0.213 44.876 45.100 -0.019 0.000 0.784 39 G HN 0.001 nan 8.290 nan 0.000 0.535 40 V N 2.210 122.117 119.914 -0.011 0.000 2.479 40 V HA 0.083 4.154 4.120 -0.081 0.000 0.281 40 V C 1.717 177.809 176.094 -0.004 0.000 1.031 40 V CA 0.671 62.968 62.300 -0.004 0.000 1.038 40 V CB 1.083 32.907 31.823 0.002 0.000 0.981 40 V HN 0.425 nan 8.190 nan 0.000 0.478 41 S N 4.379 120.079 115.700 -0.001 0.000 2.428 41 S HA -0.007 4.415 4.470 -0.081 0.000 0.230 41 S C 0.855 175.456 174.600 0.002 0.000 1.014 41 S CA 0.315 58.514 58.200 -0.001 0.000 0.957 41 S CB 0.051 63.251 63.200 0.000 0.000 0.784 41 S HN 0.783 nan 8.310 nan 0.000 0.499 42 R N 0.154 120.659 120.500 0.007 0.000 2.542 42 R HA 0.453 4.745 4.340 -0.081 0.000 0.284 42 R C -2.341 173.973 176.300 0.024 0.000 1.167 42 R CA -0.461 55.646 56.100 0.012 0.000 1.000 42 R CB 1.657 31.965 30.300 0.014 0.000 1.229 42 R HN 0.092 nan 8.270 nan 0.000 0.416 43 V N 7.134 127.064 119.914 0.028 0.000 2.334 43 V HA 0.340 4.411 4.120 -0.081 0.000 0.267 43 V C -1.533 174.602 176.094 0.069 0.000 1.040 43 V CA -1.230 61.102 62.300 0.053 0.000 0.866 43 V CB 1.352 33.206 31.823 0.051 0.000 1.019 43 V HN 0.776 nan 8.190 nan 0.000 0.468 44 P HA 0.098 nan 4.420 nan 0.000 0.261 44 P C 0.217 177.565 177.300 0.079 0.000 1.268 44 P CA 0.244 63.384 63.100 0.066 0.000 0.833 44 P CB 0.361 32.090 31.700 0.048 0.000 1.231 45 N N -0.916 117.849 118.700 0.108 0.000 2.497 45 N HA 0.019 4.711 4.740 -0.081 0.000 0.284 45 N C -1.176 174.411 175.510 0.128 0.000 1.459 45 N CA -0.893 52.215 53.050 0.096 0.000 0.899 45 N CB -0.979 37.554 38.487 0.077 0.000 1.316 45 N HN 0.013 nan 8.380 nan 0.000 0.500 46 Y N 1.882 122.202 120.300 0.035 0.000 2.717 46 Y HA 0.464 4.965 4.550 -0.082 0.000 0.329 46 Y C -2.358 173.559 175.900 0.028 0.000 1.017 46 Y CA -2.300 55.822 58.100 0.037 0.000 1.275 46 Y CB 1.042 39.529 38.460 0.044 0.000 1.109 46 Y HN 0.007 nan 8.280 nan 0.000 0.511 47 P HA 0.011 nan 4.420 nan 0.000 0.255 47 P C 0.713 178.025 177.300 0.019 0.000 1.151 47 P CA 2.275 65.347 63.100 -0.046 0.000 0.767 47 P CB 0.277 31.909 31.700 -0.113 0.000 0.736 48 G N 2.609 111.448 108.800 0.065 0.000 2.279 48 G HA2 -0.242 3.670 3.960 -0.081 0.000 0.223 48 G HA3 -0.242 3.670 3.960 -0.081 0.000 0.223 48 G C -0.051 174.923 174.900 0.124 0.000 1.015 48 G CA -0.534 44.619 45.100 0.089 0.000 0.621 48 G HN 0.502 nan 8.290 nan 0.000 0.506 49 L N 2.609 123.944 121.223 0.187 0.000 2.399 49 L HA 0.531 4.822 4.340 -0.081 0.000 0.257 49 L C 1.815 178.741 176.870 0.093 0.000 1.236 49 L CA 0.079 55.007 54.840 0.147 0.000 1.144 49 L CB 0.297 42.461 42.059 0.174 0.000 1.379 49 L HN 0.306 nan 8.230 nan 0.000 0.414 50 L N 0.853 122.115 121.223 0.065 0.000 2.362 50 L HA -0.138 4.153 4.340 -0.081 0.000 0.219 50 L C 1.732 178.622 176.870 0.034 0.000 1.134 50 L CA 0.752 55.619 54.840 0.045 0.000 0.807 50 L CB -0.338 41.741 42.059 0.034 0.000 0.927 50 L HN 0.634 nan 8.230 nan 0.000 0.447 51 D N 0.057 120.475 120.400 0.029 0.000 2.355 51 D HA -0.159 4.433 4.640 -0.081 0.000 0.218 51 D C 0.060 176.371 176.300 0.018 0.000 1.004 51 D CA 0.041 54.052 54.000 0.018 0.000 0.880 51 D CB -0.199 40.607 40.800 0.010 0.000 0.911 51 D HN 0.379 nan 8.370 nan 0.000 0.528 52 E N 1.564 121.781 120.200 0.028 0.000 2.197 52 E HA -0.157 4.144 4.350 -0.081 0.000 0.184 52 E C -2.060 174.548 176.600 0.013 0.000 1.439 52 E CA 0.033 56.451 56.400 0.030 0.000 0.688 52 E CB -1.283 28.436 29.700 0.033 0.000 1.090 52 E HN 0.486 nan 8.360 nan 0.000 0.341 53 P HA -0.001 nan 4.420 nan 0.000 0.275 53 P C 0.220 177.511 177.300 -0.016 0.000 1.266 53 P CA -0.294 62.797 63.100 -0.014 0.000 0.793 53 P CB 0.774 32.456 31.700 -0.030 0.000 1.074 54 S N -0.954 114.736 115.700 -0.017 0.000 2.600 54 S HA 0.205 4.627 4.470 -0.081 0.000 0.265 54 S C 1.823 176.407 174.600 -0.026 0.000 1.325 54 S CA 0.127 58.318 58.200 -0.016 0.000 1.002 54 S CB -0.284 62.907 63.200 -0.014 0.000 0.921 54 S HN 0.627 nan 8.310 nan 0.000 0.554 55 G N 0.496 109.283 108.800 -0.021 0.000 2.418 55 G HA2 -0.152 3.759 3.960 -0.081 0.000 0.217 55 G HA3 -0.152 3.759 3.960 -0.081 0.000 0.217 55 G C 1.300 176.179 174.900 -0.034 0.000 1.158 55 G CA 0.481 45.565 45.100 -0.027 0.000 0.771 55 G HN 0.772 nan 8.290 nan 0.000 0.545 56 E N 0.460 120.644 120.200 -0.027 0.000 2.077 56 E HA -0.143 4.158 4.350 -0.081 0.000 0.193 56 E C 2.362 178.944 176.600 -0.030 0.000 0.989 56 E CA 1.361 57.746 56.400 -0.026 0.000 0.800 56 E CB -0.163 29.524 29.700 -0.020 0.000 0.746 56 E HN 0.533 nan 8.360 nan 0.000 0.452 57 E N 1.131 121.312 120.200 -0.033 0.000 2.106 57 E HA -0.148 4.153 4.350 -0.081 0.000 0.192 57 E C 2.025 178.592 176.600 -0.055 0.000 0.984 57 E CA 0.460 56.838 56.400 -0.037 0.000 0.806 57 E CB -0.309 29.371 29.700 -0.033 0.000 0.750 57 E HN 0.138 nan 8.360 nan 0.000 0.458 58 L N 0.241 121.417 121.223 -0.078 0.000 2.017 58 L HA -0.093 4.199 4.340 -0.081 0.000 0.208 58 L C 2.132 178.943 176.870 -0.099 0.000 1.073 58 L CA 1.735 56.494 54.840 -0.134 0.000 0.745 58 L CB -0.624 41.324 42.059 -0.186 0.000 0.894 58 L HN 0.282 nan 8.230 nan 0.000 0.432 59 L N -0.718 120.468 121.223 -0.062 0.000 2.083 59 L HA -0.204 4.088 4.340 -0.081 0.000 0.209 59 L C 2.810 179.669 176.870 -0.018 0.000 1.083 59 L CA 1.486 56.306 54.840 -0.032 0.000 0.752 59 L CB -0.615 41.430 42.059 -0.023 0.000 0.899 59 L HN 0.349 nan 8.230 nan 0.000 0.433 60 R N 0.538 121.024 120.500 -0.022 0.000 2.073 60 R HA -0.153 4.138 4.340 -0.081 0.000 0.234 60 R C 2.480 178.777 176.300 -0.005 0.000 1.134 60 R CA 1.404 57.496 56.100 -0.013 0.000 0.952 60 R CB -0.047 30.242 30.300 -0.018 0.000 0.850 60 R HN 0.289 nan 8.270 nan 0.000 0.433 61 R N 0.200 120.691 120.500 -0.016 0.000 2.081 61 R HA -0.080 4.212 4.340 -0.081 0.000 0.235 61 R C 2.434 178.765 176.300 0.052 0.000 1.131 61 R CA 1.363 57.461 56.100 -0.002 0.000 0.960 61 R CB -0.343 29.940 30.300 -0.028 0.000 0.856 61 R HN 0.261 nan 8.270 nan 0.000 0.436 62 L N 0.506 121.755 121.223 0.044 0.000 2.046 62 L HA -0.184 4.107 4.340 -0.081 0.000 0.208 62 L C 2.629 179.561 176.870 0.103 0.000 1.077 62 L CA 1.397 56.294 54.840 0.095 0.000 0.747 62 L CB -0.426 41.663 42.059 0.051 0.000 0.896 62 L HN 0.303 nan 8.230 nan 0.000 0.432 63 E N 0.367 120.602 120.200 0.059 0.000 2.072 63 E HA -0.230 4.072 4.350 -0.081 0.000 0.191 63 E C 2.233 178.871 176.600 0.063 0.000 0.985 63 E CA 1.123 57.553 56.400 0.050 0.000 0.801 63 E CB 0.015 29.729 29.700 0.023 0.000 0.750 63 E HN 0.442 nan 8.360 nan 0.000 0.452 64 A N 0.304 123.157 122.820 0.055 0.000 1.933 64 A HA -0.236 4.036 4.320 -0.081 0.000 0.218 64 A C 1.965 179.601 177.584 0.086 0.000 1.175 64 A CA 1.828 53.889 52.037 0.040 0.000 0.628 64 A CB -0.933 18.071 19.000 0.006 0.000 0.814 64 A HN 0.518 nan 8.150 nan 0.000 0.444 65 H N -0.905 118.179 119.070 0.023 0.000 2.353 65 H HA -0.016 4.491 4.556 -0.081 0.000 0.300 65 H C 2.365 177.752 175.328 0.098 0.000 1.090 65 H CA 0.947 57.032 56.048 0.062 0.000 1.327 65 H CB 0.044 29.866 29.762 0.100 0.000 1.383 65 H HN 0.502 nan 8.280 nan 0.000 0.508 66 A N 0.924 123.865 122.820 0.202 0.000 1.898 66 A HA -0.146 4.126 4.320 -0.081 0.000 0.216 66 A C 2.343 179.995 177.584 0.115 0.000 1.181 66 A CA 1.261 53.380 52.037 0.137 0.000 0.620 66 A CB -0.352 18.703 19.000 0.092 0.000 0.819 66 A HN 0.402 nan 8.150 nan 0.000 0.442 67 R N -0.904 119.640 120.500 0.073 0.000 2.120 67 R HA -0.106 4.185 4.340 -0.081 0.000 0.234 67 R C 2.427 178.715 176.300 -0.021 0.000 1.123 67 R CA 1.313 57.434 56.100 0.034 0.000 0.975 67 R CB -0.317 29.994 30.300 0.019 0.000 0.866 67 R HN 0.605 nan 8.270 nan 0.000 0.446 68 R N 0.177 120.628 120.500 -0.082 0.000 2.139 68 R HA -0.183 4.108 4.340 -0.081 0.000 0.243 68 R C 0.541 176.535 176.300 -0.510 0.000 1.145 68 R CA 1.552 57.462 56.100 -0.317 0.000 0.976 68 R CB 0.007 30.044 30.300 -0.439 0.000 0.866 68 R HN 0.250 nan 8.270 nan 0.000 0.449 69 Y N -1.344 118.991 120.300 0.058 0.000 2.607 69 Y HA 0.341 4.840 4.550 -0.085 0.000 0.266 69 Y C 1.204 177.125 175.900 0.034 0.000 1.178 69 Y CA 0.204 58.326 58.100 0.036 0.000 1.226 69 Y CB 1.360 39.829 38.460 0.014 0.000 1.144 69 Y HN 0.340 nan 8.280 nan 0.000 0.528 70 G N -0.498 108.367 108.800 0.108 0.000 2.231 70 G HA2 -0.142 3.770 3.960 -0.081 0.000 0.206 70 G HA3 -0.142 3.770 3.960 -0.081 0.000 0.206 70 G C 0.473 175.444 174.900 0.118 0.000 0.996 70 G CA -0.338 44.825 45.100 0.105 0.000 0.645 70 G HN 0.548 nan 8.290 nan 0.000 0.498 71 A N 0.038 122.926 122.820 0.112 0.000 2.445 71 A HA 0.640 4.911 4.320 -0.081 0.000 0.242 71 A C 0.272 177.907 177.584 0.085 0.000 1.075 71 A CA 0.916 53.013 52.037 0.100 0.000 0.777 71 A CB 0.705 19.750 19.000 0.076 0.000 1.013 71 A HN 0.726 nan 8.150 nan 0.000 0.493 72 E N 0.769 121.010 120.200 0.068 0.000 2.183 72 E HA 0.567 4.868 4.350 -0.081 0.000 0.271 72 E C -1.450 175.115 176.600 -0.058 0.000 0.919 72 E CA -0.364 56.057 56.400 0.036 0.000 0.781 72 E CB 1.538 31.299 29.700 0.103 0.000 1.140 72 E HN 0.333 nan 8.360 nan 0.000 0.402 73 V N 5.650 125.543 119.914 -0.035 0.000 2.483 73 V HA 0.595 4.666 4.120 -0.081 0.000 0.297 73 V C -0.382 175.685 176.094 -0.046 0.000 1.027 73 V CA -0.754 61.515 62.300 -0.052 0.000 0.855 73 V CB 1.537 33.347 31.823 -0.021 0.000 0.995 73 V HN 0.635 nan 8.190 nan 0.000 0.424 74 R N 4.224 124.683 120.500 -0.068 0.000 2.686 74 R HA 0.581 4.872 4.340 -0.081 0.000 0.283 74 R C -2.992 173.281 176.300 -0.045 0.000 0.978 74 R CA -1.951 54.120 56.100 -0.047 0.000 0.897 74 R CB 2.620 32.891 30.300 -0.049 0.000 1.192 74 R HN 0.386 nan 8.270 nan 0.000 0.457 75 P HA 0.279 nan 4.420 nan 0.000 0.275 75 P C -0.698 176.586 177.300 -0.028 0.000 1.227 75 P CA -0.172 62.913 63.100 -0.026 0.000 0.781 75 P CB 1.073 32.764 31.700 -0.017 0.000 0.906 76 G N 0.423 109.206 108.800 -0.029 0.000 2.443 76 G HA2 0.371 4.283 3.960 -0.081 0.000 0.303 76 G HA3 0.371 4.283 3.960 -0.081 0.000 0.303 76 G C -1.944 172.939 174.900 -0.028 0.000 1.613 76 G CA -0.438 44.646 45.100 -0.028 0.000 0.879 76 G HN 0.303 nan 8.290 nan 0.000 0.632 77 V N 2.028 121.929 119.914 -0.021 0.000 2.334 77 V HA 0.401 4.472 4.120 -0.081 0.000 0.281 77 V C 0.586 176.669 176.094 -0.019 0.000 1.016 77 V CA -0.744 61.544 62.300 -0.020 0.000 0.832 77 V CB 1.330 33.144 31.823 -0.015 0.000 0.999 77 V HN 0.689 nan 8.190 nan 0.000 0.439 78 V N 6.583 126.482 119.914 -0.025 0.000 2.521 78 V HA 0.136 4.208 4.120 -0.081 0.000 0.286 78 V C 1.162 177.245 176.094 -0.018 0.000 1.034 78 V CA 0.163 62.449 62.300 -0.024 0.000 1.045 78 V CB 0.856 32.657 31.823 -0.036 0.000 0.974 78 V HN 1.058 nan 8.190 nan 0.000 0.480 79 K N 3.226 123.619 120.400 -0.012 0.000 2.440 79 K HA 0.471 4.742 4.320 -0.081 0.000 0.207 79 K C 0.495 177.092 176.600 -0.005 0.000 1.112 79 K CA 0.222 56.504 56.287 -0.008 0.000 1.036 79 K CB 1.209 33.707 32.500 -0.004 0.000 0.935 79 K HN 0.709 nan 8.250 nan 0.000 0.564 80 G N 0.704 109.502 108.800 -0.005 0.000 2.733 80 G HA2 0.521 4.433 3.960 -0.081 0.000 0.297 80 G HA3 0.521 4.433 3.960 -0.081 0.000 0.297 80 G C -1.785 173.116 174.900 0.003 0.000 1.422 80 G CA -0.561 44.540 45.100 0.001 0.000 0.942 80 G HN -0.039 nan 8.290 nan 0.000 0.510 81 V N 1.403 121.320 119.914 0.006 0.000 2.711 81 V HA 0.597 4.668 4.120 -0.081 0.000 0.304 81 V C -0.560 175.568 176.094 0.057 0.000 1.097 81 V CA -0.910 61.402 62.300 0.020 0.000 0.906 81 V CB 1.927 33.724 31.823 -0.043 0.000 1.015 81 V HN 0.812 nan 8.190 nan 0.000 0.427 82 R N 2.243 122.805 120.500 0.103 0.000 2.513 82 R HA 0.509 4.800 4.340 -0.081 0.000 0.301 82 R C -0.981 175.404 176.300 0.141 0.000 0.968 82 R CA -0.818 55.344 56.100 0.104 0.000 0.872 82 R CB 2.470 32.809 30.300 0.066 0.000 1.177 82 R HN 0.737 nan 8.270 nan 0.000 0.444 86 G N -1.133 107.574 108.800 -0.155 0.000 2.797 86 G HA2 0.266 4.177 3.960 -0.081 0.000 0.195 86 G HA3 0.266 4.177 3.960 -0.081 0.000 0.195 86 G C 0.282 175.098 174.900 -0.140 0.000 1.026 86 G CA 0.731 45.764 45.100 -0.112 0.000 0.759 86 G HN 2.076 nan 8.290 nan 0.000 0.475 87 V N -2.095 117.699 119.914 -0.201 0.000 3.087 87 V HA 0.895 4.967 4.120 -0.081 0.000 0.306 87 V C -0.938 175.000 176.094 -0.259 0.000 1.187 87 V CA -1.726 60.480 62.300 -0.157 0.000 0.999 87 V CB 1.790 33.603 31.823 -0.016 0.000 1.049 87 V HN 0.384 nan 8.190 nan 0.000 0.431 88 F N 1.161 121.140 119.950 0.049 0.000 2.421 88 F HA 0.645 5.121 4.527 -0.085 0.000 0.337 88 F C 0.485 176.306 175.800 0.034 0.000 1.105 88 F CA -0.284 57.731 58.000 0.025 0.000 1.049 88 F CB 1.736 40.736 39.000 0.001 0.000 1.139 88 F HN 0.810 nan 8.300 nan 0.000 0.479 89 E N 3.137 123.460 120.200 0.206 0.000 2.092 89 E HA 0.486 4.788 4.350 -0.081 0.000 0.271 89 E C -1.670 174.998 176.600 0.113 0.000 0.919 89 E CA -0.479 56.001 56.400 0.133 0.000 0.760 89 E CB 1.076 30.828 29.700 0.087 0.000 1.106 89 E HN 0.441 nan 8.360 nan 0.000 0.408 90 V N 4.816 124.786 119.914 0.092 0.000 2.370 90 V HA 0.267 4.338 4.120 -0.081 0.000 0.279 90 V C -0.023 176.091 176.094 0.033 0.000 1.029 90 V CA -0.572 61.753 62.300 0.042 0.000 0.870 90 V CB 1.289 33.118 31.823 0.010 0.000 0.984 90 V HN 0.729 nan 8.190 nan 0.000 0.451 91 E N 3.565 123.777 120.200 0.020 0.000 2.171 91 E HA 0.650 4.951 4.350 -0.081 0.000 0.271 91 E C -0.264 176.339 176.600 0.005 0.000 0.916 91 E CA -0.426 55.985 56.400 0.018 0.000 0.774 91 E CB 1.819 31.532 29.700 0.021 0.000 1.128 91 E HN 0.867 nan 8.360 nan 0.000 0.403 92 T N 0.694 115.251 114.554 0.005 0.000 2.762 92 T HA 0.303 4.605 4.350 -0.081 0.000 0.272 92 T C 0.806 175.508 174.700 0.004 0.000 0.982 92 T CA -0.710 61.389 62.100 -0.002 0.000 1.013 92 T CB 1.011 69.874 68.868 -0.008 0.000 1.309 92 T HN 0.360 nan 8.240 nan 0.000 0.572 93 E N 0.358 120.559 120.200 0.001 0.000 2.208 93 E HA -0.044 4.258 4.350 -0.081 0.000 0.193 93 E C 1.718 178.323 176.600 0.008 0.000 0.988 93 E CA 0.970 57.372 56.400 0.004 0.000 0.828 93 E CB -0.138 29.563 29.700 0.001 0.000 0.763 93 E HN 0.644 nan 8.360 nan 0.000 0.478 94 E N -0.083 120.123 120.200 0.010 0.000 2.299 94 E HA 0.146 4.447 4.350 -0.081 0.000 0.193 94 E C 0.955 177.569 176.600 0.023 0.000 0.998 94 E CA 0.728 57.137 56.400 0.016 0.000 0.851 94 E CB 0.401 30.110 29.700 0.016 0.000 0.795 94 E HN 0.262 nan 8.360 nan 0.000 0.492 95 G N -1.501 107.314 108.800 0.025 0.000 2.373 95 G HA2 0.143 4.055 3.960 -0.081 0.000 0.250 95 G HA3 0.143 4.055 3.960 -0.081 0.000 0.250 95 G C -1.500 173.423 174.900 0.039 0.000 1.304 95 G CA -0.487 44.633 45.100 0.033 0.000 0.948 95 G HN -0.049 nan 8.290 nan 0.000 0.474 96 V N 0.989 120.936 119.914 0.054 0.000 2.715 96 V HA 0.792 4.864 4.120 -0.081 0.000 0.310 96 V C -0.848 175.308 176.094 0.103 0.000 1.054 96 V CA -0.740 61.599 62.300 0.066 0.000 0.928 96 V CB 1.788 33.647 31.823 0.061 0.000 1.007 96 V HN 0.688 nan 8.190 nan 0.000 0.437 97 E N 2.593 122.865 120.200 0.120 0.000 2.293 97 E HA 0.567 4.868 4.350 -0.081 0.000 0.270 97 E C -1.231 175.498 176.600 0.215 0.000 0.879 97 E CA -0.790 55.736 56.400 0.211 0.000 0.756 97 E CB 2.882 32.682 29.700 0.166 0.000 1.208 97 E HN 0.546 nan 8.360 nan 0.000 0.428 98 K N 0.666 121.243 120.400 0.295 0.000 2.259 98 K HA 0.877 5.149 4.320 -0.081 0.000 0.249 98 K C -0.901 175.890 176.600 0.319 0.000 0.942 98 K CA -0.873 55.559 56.287 0.241 0.000 0.816 98 K CB 2.281 34.871 32.500 0.151 0.000 1.155 98 K HN 0.524 nan 8.250 nan 0.000 0.428 99 A N 1.548 124.531 122.820 0.271 0.000 2.589 99 A HA 0.257 4.528 4.320 -0.081 0.000 0.296 99 A C -0.102 177.651 177.584 0.280 0.000 1.062 99 A CA -0.680 51.526 52.037 0.281 0.000 0.686 99 A CB 1.146 20.307 19.000 0.269 0.000 1.282 99 A HN 0.848 nan 8.150 nan 0.000 0.404 100 E N 0.310 120.645 120.200 0.225 0.000 2.216 100 E HA -0.027 4.275 4.350 -0.081 0.000 0.192 100 E C 0.248 177.061 176.600 0.355 0.000 0.988 100 E CA 0.782 57.307 56.400 0.208 0.000 0.834 100 E CB 0.187 29.966 29.700 0.132 0.000 0.772 100 E HN 0.522 nan 8.360 nan 0.000 0.479 101 R N 0.293 120.986 120.500 0.322 0.000 2.744 101 R HA 0.546 4.837 4.340 -0.081 0.000 0.279 101 R C -0.948 175.455 176.300 0.172 0.000 0.977 101 R CA -0.576 55.713 56.100 0.316 0.000 0.906 101 R CB 1.888 32.344 30.300 0.260 0.000 1.197 101 R HN -0.090 nan 8.270 nan 0.000 0.463 102 L N 2.585 123.842 121.223 0.056 0.000 2.362 102 L HA 0.559 4.850 4.340 -0.081 0.000 0.271 102 L C -1.267 175.618 176.870 0.025 0.000 1.002 102 L CA -1.213 53.581 54.840 -0.077 0.000 0.818 102 L CB 1.980 43.825 42.059 -0.358 0.000 1.298 102 L HN 0.292 nan 8.230 nan 0.000 0.420 103 L N 4.443 125.662 121.223 -0.006 0.000 2.377 103 L HA 0.477 4.768 4.340 -0.081 0.000 0.270 103 L C -1.003 175.863 176.870 -0.007 0.000 0.991 103 L CA -0.211 54.644 54.840 0.026 0.000 0.851 103 L CB 1.348 43.398 42.059 -0.015 0.000 1.218 103 L HN 0.407 nan 8.230 nan 0.000 0.420 104 L N 5.321 126.545 121.223 0.001 0.000 2.283 104 L HA 0.357 4.648 4.340 -0.081 0.000 0.287 104 L C -0.225 176.653 176.870 0.014 0.000 1.073 104 L CA -0.283 54.551 54.840 -0.010 0.000 0.822 104 L CB 0.701 42.747 42.059 -0.023 0.000 1.186 104 L HN 0.664 nan 8.230 nan 0.000 0.436 105 C N 1.119 120.427 119.300 0.014 0.000 2.808 105 C HA 0.160 4.572 4.460 -0.081 0.000 0.261 105 C C 1.568 176.586 174.990 0.047 0.000 1.574 105 C CA -0.492 58.545 59.018 0.032 0.000 1.611 105 C CB -0.871 26.885 27.740 0.027 0.000 2.726 105 C HN 0.843 nan 8.230 nan 0.000 0.528 106 T N -2.597 111.988 114.554 0.052 0.000 3.244 106 T HA 0.121 4.423 4.350 -0.081 0.000 0.254 106 T C 0.746 175.539 174.700 0.154 0.000 1.024 106 T CA 0.230 62.374 62.100 0.073 0.000 0.920 106 T CB -0.047 68.845 68.868 0.039 0.000 1.042 106 T HN 0.776 nan 8.240 nan 0.000 0.572 107 H N 1.962 121.056 119.070 0.039 0.000 1.452 107 H HA -0.241 4.266 4.556 -0.082 0.000 0.090 107 H C 0.554 175.939 175.328 0.095 0.000 2.899 107 H CA 1.794 57.878 56.048 0.061 0.000 1.901 107 H CB -0.768 29.018 29.762 0.041 0.000 2.257 107 H HN 0.362 nan 8.280 nan 0.000 0.961 108 K N 0.589 121.084 120.400 0.159 0.000 2.459 108 K HA -0.019 4.253 4.320 -0.081 0.000 0.193 108 K C 0.353 177.008 176.600 0.091 0.000 1.030 108 K CA 0.392 56.748 56.287 0.114 0.000 1.026 108 K CB -0.020 32.546 32.500 0.111 0.000 0.809 108 K HN 0.235 nan 8.250 nan 0.000 0.504 109 D N 2.382 122.855 120.400 0.123 0.000 2.426 109 D HA -0.042 4.550 4.640 -0.081 0.000 0.261 109 D C -1.492 174.823 176.300 0.025 0.000 1.245 109 D CA -1.152 52.883 54.000 0.058 0.000 0.917 109 D CB 1.140 41.971 40.800 0.051 0.000 1.123 109 D HN 0.077 nan 8.370 nan 0.000 0.508 110 P HA -0.041 nan 4.420 nan 0.000 0.245 110 P C 1.127 178.421 177.300 -0.011 0.000 1.212 110 P CA 0.193 63.286 63.100 -0.011 0.000 0.774 110 P CB 0.354 32.040 31.700 -0.024 0.000 0.999 111 T N 1.247 115.797 114.554 -0.007 0.000 2.607 111 T HA -0.150 4.152 4.350 -0.081 0.000 0.267 111 T C 1.830 176.517 174.700 -0.022 0.000 1.049 111 T CA 1.086 63.179 62.100 -0.012 0.000 1.162 111 T CB -0.620 68.241 68.868 -0.011 0.000 0.863 111 T HN 0.009 nan 8.240 nan 0.000 0.424 112 L N 1.345 122.551 121.223 -0.027 0.000 1.994 112 L HA -0.045 4.246 4.340 -0.081 0.000 0.208 112 L C -0.218 176.619 176.870 -0.056 0.000 1.071 112 L CA 2.088 56.899 54.840 -0.049 0.000 0.745 112 L CB -2.424 39.602 42.059 -0.055 0.000 0.892 112 L HN 0.253 nan 8.230 nan 0.000 0.431 113 P HA -0.088 nan 4.420 nan 0.000 0.218 113 P C 1.728 179.015 177.300 -0.021 0.000 1.149 113 P CA 1.186 64.268 63.100 -0.031 0.000 0.817 113 P CB 0.142 31.836 31.700 -0.011 0.000 0.785 114 S N -0.024 115.666 115.700 -0.017 0.000 2.387 114 S HA -0.010 4.412 4.470 -0.081 0.000 0.226 114 S C 2.007 176.603 174.600 -0.006 0.000 1.026 114 S CA 0.776 58.972 58.200 -0.008 0.000 0.972 114 S CB -0.948 62.247 63.200 -0.008 0.000 0.814 114 S HN 0.132 nan 8.310 nan 0.000 0.477 115 L N 0.710 121.921 121.223 -0.020 0.000 2.131 115 L HA -0.040 4.251 4.340 -0.081 0.000 0.210 115 L C 1.699 178.555 176.870 -0.023 0.000 1.092 115 L CA 1.041 55.869 54.840 -0.020 0.000 0.759 115 L CB -0.357 41.681 42.059 -0.034 0.000 0.903 115 L HN 0.290 nan 8.230 nan 0.000 0.435 116 L N -0.925 120.267 121.223 -0.052 0.000 2.585 116 L HA 0.226 4.517 4.340 -0.081 0.000 0.226 116 L C 1.317 178.229 176.870 0.070 0.000 1.113 116 L CA 0.294 55.090 54.840 -0.073 0.000 0.876 116 L CB -0.102 41.812 42.059 -0.242 0.000 1.072 116 L HN 0.362 nan 8.230 nan 0.000 0.468 117 G N 1.342 110.174 108.800 0.054 0.000 2.273 117 G HA2 -0.280 3.631 3.960 -0.081 0.000 0.280 117 G HA3 -0.280 3.631 3.960 -0.081 0.000 0.280 117 G C 0.211 175.165 174.900 0.090 0.000 1.047 117 G CA -0.123 45.021 45.100 0.075 0.000 0.869 117 G HN 0.234 nan 8.290 nan 0.000 0.502 118 L N 0.526 121.790 121.223 0.068 0.000 2.456 118 L HA 0.216 4.507 4.340 -0.081 0.000 0.272 118 L C 1.368 178.265 176.870 0.045 0.000 1.189 118 L CA -0.096 54.785 54.840 0.069 0.000 0.846 118 L CB 0.299 42.380 42.059 0.037 0.000 1.111 118 L HN 0.172 nan 8.230 nan 0.000 0.475 119 T N 3.483 118.062 114.554 0.042 0.000 2.940 119 T HA 0.182 4.484 4.350 -0.081 0.000 0.309 119 T C 0.301 175.016 174.700 0.025 0.000 1.056 119 T CA -0.405 61.712 62.100 0.027 0.000 1.137 119 T CB 0.351 69.231 68.868 0.020 0.000 0.976 119 T HN 0.369 nan 8.240 nan 0.000 0.547 120 R N 1.885 122.397 120.500 0.020 0.000 2.787 120 R HA 0.523 4.814 4.340 -0.081 0.000 0.271 120 R C -0.118 176.200 176.300 0.030 0.000 0.993 120 R CA -0.950 55.163 56.100 0.023 0.000 0.993 120 R CB 1.251 31.553 30.300 0.003 0.000 1.155 120 R HN 0.545 nan 8.270 nan 0.000 0.486 121 R N 0.556 121.088 120.500 0.053 0.000 2.407 121 R HA 0.346 4.637 4.340 -0.081 0.000 0.298 121 R C 0.129 176.480 176.300 0.086 0.000 1.166 121 R CA 0.493 56.633 56.100 0.065 0.000 1.006 121 R CB 0.423 30.771 30.300 0.080 0.000 1.145 121 R HN 0.873 nan 8.270 nan 0.000 0.538 122 G N 2.440 111.263 108.800 0.039 0.000 2.550 122 G HA2 -0.417 3.494 3.960 -0.081 0.000 0.277 122 G HA3 -0.417 3.494 3.960 -0.081 0.000 0.277 122 G C 0.465 175.315 174.900 -0.083 0.000 1.190 122 G CA 0.164 45.269 45.100 0.008 0.000 0.971 122 G HN 0.728 nan 8.290 nan 0.000 0.559 123 A N -0.640 122.025 122.820 -0.257 0.000 2.278 123 A HA 0.624 4.895 4.320 -0.081 0.000 0.212 123 A C 0.549 177.763 177.584 -0.616 0.000 1.213 123 A CA 1.102 52.864 52.037 -0.458 0.000 0.840 123 A CB -0.165 18.484 19.000 -0.584 0.000 0.866 123 A HN 0.726 nan 8.150 nan 0.000 0.489 124 Y N -1.350 118.938 120.300 -0.020 0.000 2.631 124 Y HA 0.601 5.102 4.550 -0.082 0.000 0.328 124 Y C 0.361 176.251 175.900 -0.016 0.000 1.118 124 Y CA -1.504 56.580 58.100 -0.025 0.000 1.206 124 Y CB 0.661 39.102 38.460 -0.033 0.000 1.337 124 Y HN -0.045 nan 8.280 nan 0.000 0.515 125 I N 1.500 122.169 120.570 0.166 0.000 2.441 125 I HA 0.055 4.177 4.170 -0.081 0.000 0.287 125 I C -0.293 175.870 176.117 0.076 0.000 1.049 125 I CA -0.084 61.267 61.300 0.084 0.000 1.381 125 I CB 0.457 38.492 38.000 0.059 0.000 1.409 125 I HN 0.548 nan 8.210 nan 0.000 0.523 126 D N 5.173 125.604 120.400 0.052 0.000 2.350 126 D HA 0.335 4.926 4.640 -0.081 0.000 0.249 126 D C -0.303 176.011 176.300 0.023 0.000 1.119 126 D CA 0.144 54.167 54.000 0.039 0.000 0.886 126 D CB 0.856 41.672 40.800 0.028 0.000 1.195 126 D HN 0.667 nan 8.370 nan 0.000 0.437 127 T N 0.205 114.769 114.554 0.018 0.000 2.816 127 T HA 0.512 4.814 4.350 -0.081 0.000 0.299 127 T C -0.628 174.072 174.700 0.000 0.000 1.230 127 T CA -1.064 61.040 62.100 0.006 0.000 1.007 127 T CB 1.374 70.253 68.868 0.019 0.000 1.289 127 T HN 0.372 nan 8.240 nan 0.000 0.508 128 D N 0.065 120.457 120.400 -0.014 0.000 2.478 128 D HA 0.276 4.867 4.640 -0.081 0.000 0.269 128 D C 1.287 177.582 176.300 -0.007 0.000 1.232 128 D CA -0.605 53.385 54.000 -0.018 0.000 1.059 128 D CB 0.283 41.060 40.800 -0.039 0.000 1.104 128 D HN 0.614 nan 8.370 nan 0.000 0.566 129 E N -0.220 119.974 120.200 -0.010 0.000 2.086 129 E HA -0.146 4.156 4.350 -0.081 0.000 0.200 129 E C 1.950 178.567 176.600 0.027 0.000 1.012 129 E CA 2.221 58.639 56.400 0.030 0.000 0.812 129 E CB -0.931 28.782 29.700 0.021 0.000 0.743 129 E HN 0.637 nan 8.360 nan 0.000 0.453 130 G N -1.783 106.933 108.800 -0.139 0.000 2.920 130 G HA2 0.226 4.137 3.960 -0.081 0.000 0.208 130 G HA3 0.226 4.137 3.960 -0.081 0.000 0.208 130 G C 1.002 175.863 174.900 -0.066 0.000 1.159 130 G CA 0.363 45.291 45.100 -0.286 0.000 0.784 130 G HN 0.719 nan 8.290 nan 0.000 0.535 131 G N -0.378 108.435 108.800 0.022 0.000 2.159 131 G HA2 -0.236 3.675 3.960 -0.081 0.000 0.227 131 G HA3 -0.236 3.675 3.960 -0.081 0.000 0.227 131 G C 0.423 175.379 174.900 0.094 0.000 0.986 131 G CA -0.312 44.844 45.100 0.094 0.000 0.651 131 G HN 0.594 nan 8.290 nan 0.000 0.523 132 R N 1.617 122.108 120.500 -0.015 0.000 2.347 132 R HA 0.481 4.773 4.340 -0.081 0.000 0.304 132 R C 1.268 177.490 176.300 -0.131 0.000 1.072 132 R CA 0.476 56.446 56.100 -0.216 0.000 0.980 132 R CB 0.648 30.813 30.300 -0.225 0.000 0.986 132 R HN 0.431 nan 8.270 nan 0.000 0.448 133 T N -1.418 113.050 114.554 -0.144 0.000 2.833 133 T HA 0.032 4.333 4.350 -0.081 0.000 0.292 133 T C 1.554 176.234 174.700 -0.032 0.000 1.031 133 T CA -0.239 61.830 62.100 -0.052 0.000 0.937 133 T CB 1.018 69.873 68.868 -0.021 0.000 1.256 133 T HN 0.543 nan 8.240 nan 0.000 0.551 134 S N -1.551 114.157 115.700 0.014 0.000 2.481 134 S HA -0.001 4.421 4.470 -0.081 0.000 0.231 134 S C 0.332 174.951 174.600 0.032 0.000 0.996 134 S CA -0.110 58.099 58.200 0.015 0.000 0.942 134 S CB -0.897 62.319 63.200 0.027 0.000 0.768 134 S HN 0.681 nan 8.310 nan 0.000 0.520 135 Y N 3.053 123.328 120.300 -0.042 0.000 2.335 135 Y HA 0.454 4.955 4.550 -0.082 0.000 0.339 135 Y C -2.712 173.178 175.900 -0.017 0.000 0.987 135 Y CA -2.779 55.318 58.100 -0.005 0.000 1.140 135 Y CB 1.075 39.546 38.460 0.019 0.000 1.173 135 Y HN 0.065 nan 8.280 nan 0.000 0.486 136 P HA 0.055 nan 4.420 nan 0.000 0.264 136 P C -0.634 176.838 177.300 0.286 0.000 1.183 136 P CA 0.783 63.953 63.100 0.117 0.000 0.763 136 P CB 0.448 32.172 31.700 0.041 0.000 0.807 137 R N -1.016 119.557 120.500 0.123 0.000 3.954 137 R HA -0.125 4.166 4.340 -0.081 0.000 0.422 137 R C -0.764 175.654 176.300 0.197 0.000 1.091 137 R CA 0.369 56.616 56.100 0.246 0.000 1.168 137 R CB -2.347 28.216 30.300 0.438 0.000 1.752 137 R HN 0.286 nan 8.270 nan 0.000 0.547 138 V N 1.331 121.226 119.914 -0.030 0.000 2.409 138 V HA 0.482 4.554 4.120 -0.081 0.000 0.291 138 V C -0.245 175.737 176.094 -0.187 0.000 1.020 138 V CA -0.513 61.727 62.300 -0.100 0.000 0.848 138 V CB 1.258 32.976 31.823 -0.175 0.000 0.990 138 V HN 0.080 nan 8.190 nan 0.000 0.430 139 Y N 2.202 122.478 120.300 -0.041 0.000 2.587 139 Y HA 0.870 5.371 4.550 -0.081 0.000 0.337 139 Y C 0.350 176.231 175.900 -0.032 0.000 1.065 139 Y CA -0.885 57.202 58.100 -0.022 0.000 1.126 139 Y CB 2.206 40.658 38.460 -0.015 0.000 1.279 139 Y HN 0.701 nan 8.280 nan 0.000 0.489 140 A N 0.713 123.623 122.820 0.150 0.000 2.515 140 A HA 0.951 5.222 4.320 -0.081 0.000 0.298 140 A C -1.565 176.065 177.584 0.076 0.000 1.059 140 A CA -0.297 51.788 52.037 0.079 0.000 0.698 140 A CB 1.360 20.388 19.000 0.047 0.000 1.289 140 A HN 1.012 nan 8.150 nan 0.000 0.404 141 A N 0.189 123.041 122.820 0.052 0.000 2.594 141 A HA 1.004 5.276 4.320 -0.081 0.000 0.291 141 A C 0.564 178.164 177.584 0.026 0.000 1.105 141 A CA 0.311 52.375 52.037 0.045 0.000 0.694 141 A CB 0.655 19.682 19.000 0.045 0.000 1.291 141 A HN 2.919 nan 8.150 nan 0.000 0.410 142 G N -0.837 107.973 108.800 0.016 0.000 2.539 142 G HA2 -0.006 3.905 3.960 -0.081 0.000 0.256 142 G HA3 -0.006 3.905 3.960 -0.081 0.000 0.256 142 G C 0.944 175.809 174.900 -0.059 0.000 1.233 142 G CA 0.577 45.675 45.100 -0.003 0.000 0.936 142 G HN 1.699 nan 8.290 nan 0.000 0.571 143 V N 1.369 121.234 119.914 -0.082 0.000 2.469 143 V HA -0.076 3.996 4.120 -0.081 0.000 0.251 143 V C 3.446 179.449 176.094 -0.153 0.000 1.064 143 V CA 3.338 65.511 62.300 -0.210 0.000 1.066 143 V CB -1.345 30.256 31.823 -0.371 0.000 0.667 143 V HN 1.695 nan 8.190 nan 0.000 0.461 144 A N 1.266 124.065 122.820 -0.035 0.000 1.986 144 A HA -0.244 4.028 4.320 -0.081 0.000 0.220 144 A C 2.182 179.815 177.584 0.083 0.000 1.171 144 A CA 2.092 54.163 52.037 0.056 0.000 0.640 144 A CB -0.428 18.602 19.000 0.049 0.000 0.811 144 A HN 0.764 nan 8.150 nan 0.000 0.451 145 R N -1.970 118.528 120.500 -0.002 0.000 2.507 145 R HA 0.434 4.725 4.340 -0.081 0.000 0.298 145 R C 0.849 177.078 176.300 -0.118 0.000 0.999 145 R CA 0.643 56.743 56.100 0.000 0.000 1.082 145 R CB -0.467 29.842 30.300 0.014 0.000 1.246 145 R HN 0.736 nan 8.270 nan 0.000 0.553 146 G N 1.274 109.829 108.800 -0.408 0.000 2.144 146 G HA2 -0.207 3.705 3.960 -0.081 0.000 0.218 146 G HA3 -0.207 3.705 3.960 -0.081 0.000 0.218 146 G C -0.315 174.299 174.900 -0.478 0.000 0.988 146 G CA -0.405 44.241 45.100 -0.756 0.000 0.659 146 G HN 0.164 nan 8.290 nan 0.000 0.522 147 K N 1.158 121.370 120.400 -0.313 0.000 2.155 147 K HA 0.452 4.723 4.320 -0.081 0.000 0.240 147 K C 0.592 177.083 176.600 -0.182 0.000 1.193 147 K CA 0.440 56.618 56.287 -0.181 0.000 1.104 147 K CB 0.415 32.857 32.500 -0.096 0.000 1.558 147 K HN 1.047 nan 8.250 nan 0.000 0.313 148 V N -0.722 119.067 119.914 -0.208 0.000 3.040 148 V HA 0.616 4.687 4.120 -0.081 0.000 0.312 148 V C -2.462 173.608 176.094 -0.039 0.000 1.115 148 V CA -2.464 59.758 62.300 -0.131 0.000 0.998 148 V CB 1.112 32.811 31.823 -0.206 0.000 1.042 148 V HN 0.269 nan 8.190 nan 0.000 0.433 149 P HA 0.365 nan 4.420 nan 0.000 0.264 149 P C 0.346 177.685 177.300 0.066 0.000 1.193 149 P CA 0.615 63.746 63.100 0.052 0.000 0.763 149 P CB 0.300 32.073 31.700 0.121 0.000 0.810 150 G N 1.872 110.644 108.800 -0.047 0.000 2.441 150 G HA2 0.314 4.225 3.960 -0.081 0.000 0.243 150 G HA3 0.314 4.225 3.960 -0.081 0.000 0.243 150 G C -0.806 173.941 174.900 -0.255 0.000 1.281 150 G CA -0.031 45.039 45.100 -0.051 0.000 0.854 150 G HN 0.596 nan 8.290 nan 0.000 0.560 151 H N -0.021 119.070 119.070 0.035 0.000 2.930 151 H HA 0.497 5.005 4.556 -0.081 0.000 0.371 151 H C 0.984 176.355 175.328 0.073 0.000 1.169 151 H CA -0.021 56.057 56.048 0.050 0.000 1.157 151 H CB 1.924 31.701 29.762 0.025 0.000 1.789 151 H HN 0.545 nan 8.280 nan 0.000 0.547 152 A N 1.808 124.759 122.820 0.219 0.000 1.873 152 A HA -0.204 4.067 4.320 -0.081 0.000 0.218 152 A C 2.058 179.803 177.584 0.268 0.000 1.193 152 A CA 2.249 54.439 52.037 0.255 0.000 0.629 152 A CB -0.549 18.646 19.000 0.325 0.000 0.826 152 A HN 0.677 nan 8.150 nan 0.000 0.447 153 I N -0.162 120.497 120.570 0.148 0.000 2.394 153 I HA -0.173 3.949 4.170 -0.081 0.000 0.251 153 I C 2.100 178.180 176.117 -0.062 0.000 1.136 153 I CA 1.068 62.274 61.300 -0.156 0.000 1.425 153 I CB -0.169 37.610 38.000 -0.369 0.000 1.079 153 I HN 0.395 nan 8.210 nan 0.000 0.425 154 I N -0.710 119.867 120.570 0.011 0.000 2.202 154 I HA -0.273 3.849 4.170 -0.081 0.000 0.242 154 I C 2.444 178.569 176.117 0.013 0.000 1.091 154 I CA 1.323 62.622 61.300 -0.001 0.000 1.368 154 I CB -0.496 37.528 38.000 0.039 0.000 1.058 154 I HN 0.106 nan 8.210 nan 0.000 0.410 155 S N 0.534 116.267 115.700 0.055 0.000 2.383 155 S HA -0.080 4.342 4.470 -0.081 0.000 0.227 155 S C 2.226 176.861 174.600 0.058 0.000 1.026 155 S CA 1.200 59.433 58.200 0.055 0.000 0.981 155 S CB -0.215 63.034 63.200 0.081 0.000 0.818 155 S HN 0.516 nan 8.310 nan 0.000 0.472 156 A N 1.413 124.286 122.820 0.088 0.000 1.902 156 A HA 0.066 4.337 4.320 -0.081 0.000 0.217 156 A C 2.303 179.895 177.584 0.013 0.000 1.181 156 A CA 1.747 53.843 52.037 0.098 0.000 0.623 156 A CB -1.383 17.745 19.000 0.215 0.000 0.818 156 A HN 0.515 nan 8.150 nan 0.000 0.443 157 G N -0.528 108.255 108.800 -0.029 0.000 2.418 157 G HA2 -0.267 3.645 3.960 -0.081 0.000 0.217 157 G HA3 -0.267 3.645 3.960 -0.081 0.000 0.217 157 G C 1.297 176.163 174.900 -0.057 0.000 1.158 157 G CA 1.397 46.451 45.100 -0.077 0.000 0.771 157 G HN 0.535 nan 8.290 nan 0.000 0.545 158 D N 0.138 120.529 120.400 -0.015 0.000 2.178 158 D HA 0.020 4.611 4.640 -0.081 0.000 0.202 158 D C 2.609 178.941 176.300 0.053 0.000 0.974 158 D CA 1.301 55.331 54.000 0.049 0.000 0.841 158 D CB -0.489 40.335 40.800 0.040 0.000 0.953 158 D HN 0.204 nan 8.370 nan 0.000 0.478 159 G N 0.151 108.955 108.800 0.007 0.000 2.418 159 G HA2 -0.204 3.708 3.960 -0.081 0.000 0.217 159 G HA3 -0.204 3.708 3.960 -0.081 0.000 0.217 159 G C 1.675 176.524 174.900 -0.087 0.000 1.158 159 G CA 1.005 46.099 45.100 -0.011 0.000 0.771 159 G HN 0.388 nan 8.290 nan 0.000 0.545 160 A N -0.228 122.465 122.820 -0.211 0.000 1.930 160 A HA 0.014 4.285 4.320 -0.081 0.000 0.217 160 A C 2.213 179.576 177.584 -0.368 0.000 1.175 160 A CA 1.638 53.315 52.037 -0.600 0.000 0.627 160 A CB -0.636 17.692 19.000 -1.120 0.000 0.815 160 A HN 0.421 nan 8.150 nan 0.000 0.443 161 Y N 0.792 120.927 120.300 -0.275 0.000 2.145 161 Y HA -0.180 4.322 4.550 -0.080 0.000 0.286 161 Y C 2.372 178.263 175.900 -0.014 0.000 1.145 161 Y CA 1.838 59.866 58.100 -0.120 0.000 1.148 161 Y CB -0.473 37.959 38.460 -0.046 0.000 0.981 161 Y HN 0.068 nan 8.280 nan 0.000 0.507 162 V N 0.245 120.136 119.914 -0.038 0.000 2.427 162 V HA -0.268 3.804 4.120 -0.081 0.000 0.248 162 V C 2.666 178.674 176.094 -0.144 0.000 1.051 162 V CA 1.601 63.850 62.300 -0.086 0.000 1.048 162 V CB -1.567 30.262 31.823 0.010 0.000 0.666 162 V HN 0.527 nan 8.190 nan 0.000 0.456 163 A N -0.121 122.619 122.820 -0.132 0.000 1.902 163 A HA -0.163 4.109 4.320 -0.081 0.000 0.217 163 A C 2.396 179.920 177.584 -0.100 0.000 1.181 163 A CA 2.039 54.000 52.037 -0.127 0.000 0.623 163 A CB -0.701 18.281 19.000 -0.030 0.000 0.818 163 A HN 0.328 nan 8.150 nan 0.000 0.443 164 V N -0.405 119.467 119.914 -0.070 0.000 2.407 164 V HA -0.238 3.833 4.120 -0.081 0.000 0.248 164 V C 2.403 178.397 176.094 -0.167 0.000 1.055 164 V CA 2.054 64.358 62.300 0.006 0.000 1.049 164 V CB -0.963 30.838 31.823 -0.037 0.000 0.662 164 V HN 0.645 nan 8.190 nan 0.000 0.455 165 H N -1.044 117.946 119.070 -0.133 0.000 2.470 165 H HA 0.059 4.566 4.556 -0.081 0.000 0.289 165 H C 2.174 177.441 175.328 -0.103 0.000 1.033 165 H CA 1.339 57.317 56.048 -0.118 0.000 1.331 165 H CB 0.172 29.818 29.762 -0.194 0.000 1.414 165 H HN 0.374 nan 8.280 nan 0.000 0.545 166 L N 0.294 121.411 121.223 -0.175 0.000 2.056 166 L HA -0.133 4.159 4.340 -0.081 0.000 0.207 166 L C 2.142 178.902 176.870 -0.184 0.000 1.078 166 L CA 0.794 55.403 54.840 -0.385 0.000 0.749 166 L CB -0.236 41.361 42.059 -0.770 0.000 0.901 166 L HN -0.039 nan 8.230 nan 0.000 0.433 167 V N -0.594 119.201 119.914 -0.199 0.000 2.358 167 V HA -0.243 3.828 4.120 -0.081 0.000 0.246 167 V C 2.609 178.617 176.094 -0.144 0.000 1.047 167 V CA 1.888 64.034 62.300 -0.256 0.000 1.035 167 V CB -0.369 31.111 31.823 -0.572 0.000 0.658 167 V HN 0.457 nan 8.190 nan 0.000 0.452 168 S N -0.005 115.668 115.700 -0.046 0.000 2.370 168 S HA -0.223 4.198 4.470 -0.081 0.000 0.226 168 S C 1.744 176.375 174.600 0.050 0.000 1.033 168 S CA 1.650 59.872 58.200 0.036 0.000 1.011 168 S CB -0.416 62.822 63.200 0.062 0.000 0.852 168 S HN 0.619 nan 8.310 nan 0.000 0.457 169 D N 1.328 121.771 120.400 0.071 0.000 2.117 169 D HA -0.053 4.539 4.640 -0.081 0.000 0.197 169 D C 1.914 178.250 176.300 0.060 0.000 0.987 169 D CA 0.610 54.666 54.000 0.095 0.000 0.829 169 D CB -0.462 40.441 40.800 0.171 0.000 0.961 169 D HN 0.270 nan 8.370 nan 0.000 0.460 170 L N 0.475 121.714 121.223 0.027 0.000 2.056 170 L HA -0.124 4.167 4.340 -0.081 0.000 0.207 170 L C 2.307 179.176 176.870 -0.001 0.000 1.078 170 L CA 1.293 56.139 54.840 0.010 0.000 0.749 170 L CB 0.064 42.108 42.059 -0.025 0.000 0.901 170 L HN -0.095 nan 8.230 nan 0.000 0.433 171 R N -0.431 120.058 120.500 -0.018 0.000 2.193 171 R HA 0.040 4.332 4.340 -0.081 0.000 0.213 171 R C 1.319 177.628 176.300 0.015 0.000 1.055 171 R CA 0.721 56.816 56.100 -0.009 0.000 0.995 171 R CB -0.118 30.173 30.300 -0.016 0.000 0.893 171 R HN 0.624 nan 8.270 nan 0.000 0.459 172 G N 1.677 110.493 108.800 0.026 0.000 2.141 172 G HA2 -0.288 3.623 3.960 -0.081 0.000 0.242 172 G HA3 -0.288 3.623 3.960 -0.081 0.000 0.242 172 G C -0.271 174.651 174.900 0.036 0.000 0.982 172 G CA 0.537 45.656 45.100 0.032 0.000 0.662 172 G HN 0.519 nan 8.290 nan 0.000 0.527 173 E N -1.339 118.887 120.200 0.043 0.000 2.407 173 E HA 0.566 4.868 4.350 -0.081 0.000 0.279 173 E C -3.311 173.326 176.600 0.061 0.000 1.012 173 E CA -2.487 53.941 56.400 0.047 0.000 0.800 173 E CB 0.973 30.696 29.700 0.038 0.000 1.276 173 E HN 0.020 nan 8.360 nan 0.000 0.452 174 P HA -0.066 nan 4.420 nan 0.000 0.262 174 P C -1.551 175.781 177.300 0.053 0.000 1.182 174 P CA 0.300 63.423 63.100 0.040 0.000 0.761 174 P CB -0.061 31.648 31.700 0.016 0.000 0.795 175 Y N 4.062 124.300 120.300 -0.103 0.000 2.331 175 Y HA 0.424 4.928 4.550 -0.076 0.000 0.338 175 Y C -0.196 175.613 175.900 -0.152 0.000 0.992 175 Y CA -0.583 57.450 58.100 -0.112 0.000 1.121 175 Y CB 1.216 39.619 38.460 -0.096 0.000 1.184 175 Y HN 0.210 nan 8.280 nan 0.000 0.469 176 K N 4.762 124.644 120.400 -0.863 0.000 2.471 176 K HA 0.181 4.453 4.320 -0.081 0.000 0.252 176 K C -1.642 174.339 176.600 -1.033 0.000 0.938 176 K CA -0.916 54.806 56.287 -0.941 0.000 0.796 176 K CB 1.636 33.591 32.500 -0.908 0.000 1.161 176 K HN 0.520 nan 8.250 nan 0.000 0.425 177 D N 3.016 122.969 120.400 -0.744 0.000 2.540 177 D HA 0.120 4.711 4.640 -0.081 0.000 0.251 177 D C -0.924 175.359 176.300 -0.030 0.000 1.159 177 D CA -0.144 53.620 54.000 -0.395 0.000 0.974 177 D CB -0.040 40.593 40.800 -0.279 0.000 0.996 177 D HN 0.499 nan 8.370 nan 0.000 0.512 178 H N 0.487 119.448 119.070 -0.182 0.000 2.469 178 H HA 0.671 5.178 4.556 -0.080 0.000 0.342 178 H C -0.077 175.197 175.328 -0.091 0.000 1.115 178 H CA -1.304 54.676 56.048 -0.112 0.000 1.204 178 H CB 2.030 31.738 29.762 -0.090 0.000 1.492 178 H HN 0.331 nan 8.280 nan 0.000 0.499 179 A N 3.317 126.159 122.820 0.037 0.000 2.247 179 A HA 0.626 4.897 4.320 -0.081 0.000 0.313 179 A C -0.382 177.204 177.584 0.003 0.000 1.109 179 A CA -0.583 51.455 52.037 0.002 0.000 0.890 179 A CB 0.689 19.680 19.000 -0.016 0.000 1.239 179 A HN 0.588 nan 8.150 nan 0.000 0.506 180 L N 0.000 121.223 121.223 0.000 0.000 2.949 180 L HA 0.000 4.291 4.340 -0.081 0.000 0.249 180 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 180 L CB 0.000 42.061 42.059 0.004 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502