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 2pf6_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVRLSVPPLV EVMRGKSVIL DcTPTGTHDH YMLEWFLTDR SGARPRLASA DATA SEQUENCE EMQGSELQVT MHDTRGRSPP YQLDSQGRLV LAEAQVGDER DYVcVVRAGA DATA SEQUENCE AGTAEATARL NVFAKPEATE VSPNKGTLSV MEDSAQEIAT cNSRNGNPAP DATA SEQUENCE KITWYRNGQR LEVPVEMNPE GYMTSRTVRE ASGLLSLTST LYLRLRKDDR DATA SEQUENCE DASFHcAAHY SLPEGRHGRL DSPTFHLTLH Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.588 176.600 -0.020 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 2 V N 2.972 122.872 119.914 -0.024 0.000 2.872 2 V HA 0.369 4.487 4.120 -0.004 0.000 0.307 2 V C -0.054 176.008 176.094 -0.054 0.000 1.072 2 V CA 0.708 62.977 62.300 -0.052 0.000 1.148 2 V CB 0.936 32.723 31.823 -0.061 0.000 0.954 2 V HN 0.667 nan 8.190 nan 0.000 0.490 3 R N 4.371 124.830 120.500 -0.068 0.000 2.698 3 R HA 0.615 4.953 4.340 -0.004 0.000 0.275 3 R C -2.182 174.077 176.300 -0.068 0.000 1.001 3 R CA -0.869 55.197 56.100 -0.057 0.000 0.896 3 R CB 1.728 32.001 30.300 -0.044 0.000 1.218 3 R HN 0.617 nan 8.270 nan 0.000 0.462 4 L N 1.601 122.791 121.223 -0.055 0.000 2.341 4 L HA 0.462 4.799 4.340 -0.004 0.000 0.278 4 L C -0.877 175.975 176.870 -0.031 0.000 1.005 4 L CA 0.044 54.850 54.840 -0.056 0.000 0.818 4 L CB 2.053 44.072 42.059 -0.067 0.000 1.259 4 L HN 0.591 nan 8.230 nan 0.000 0.418 5 S N 3.975 119.664 115.700 -0.018 0.000 2.532 5 S HA 0.725 5.193 4.470 -0.004 0.000 0.318 5 S C -1.073 173.546 174.600 0.033 0.000 1.083 5 S CA -0.446 57.758 58.200 0.007 0.000 1.131 5 S CB 0.209 63.413 63.200 0.008 0.000 0.973 5 S HN 0.367 nan 8.310 nan 0.000 0.468 6 V N 7.643 127.584 119.914 0.044 0.000 2.540 6 V HA 0.550 4.668 4.120 -0.004 0.000 0.302 6 V C -2.127 174.021 176.094 0.091 0.000 1.035 6 V CA -1.968 60.385 62.300 0.089 0.000 0.873 6 V CB 1.924 33.804 31.823 0.094 0.000 0.992 6 V HN 0.714 nan 8.190 nan 0.000 0.428 7 P HA 0.188 nan 4.420 nan 0.000 0.267 7 P C -2.156 175.201 177.300 0.096 0.000 1.209 7 P CA -1.178 61.974 63.100 0.085 0.000 0.763 7 P CB 0.717 32.465 31.700 0.079 0.000 0.816 8 P HA -0.056 nan 4.420 nan 0.000 0.218 8 P C 0.301 177.657 177.300 0.093 0.000 1.149 8 P CA 1.111 64.260 63.100 0.082 0.000 0.817 8 P CB 0.319 32.056 31.700 0.062 0.000 0.785 9 L N -0.485 120.791 121.223 0.088 0.000 2.436 9 L HA 0.463 4.801 4.340 -0.004 0.000 0.268 9 L C -1.287 175.638 176.870 0.091 0.000 0.974 9 L CA -0.939 53.958 54.840 0.095 0.000 0.826 9 L CB 2.506 44.619 42.059 0.090 0.000 1.291 9 L HN -0.379 nan 8.230 nan 0.000 0.406 10 V N 3.902 123.876 119.914 0.099 0.000 2.588 10 V HA 0.584 4.701 4.120 -0.004 0.000 0.304 10 V C -0.658 175.508 176.094 0.120 0.000 1.042 10 V CA -0.664 61.687 62.300 0.085 0.000 0.877 10 V CB 1.880 33.733 31.823 0.050 0.000 0.996 10 V HN 0.759 nan 8.190 nan 0.000 0.425 11 E N 2.503 122.783 120.200 0.134 0.000 2.222 11 E HA 0.768 5.116 4.350 -0.004 0.000 0.267 11 E C -1.481 175.222 176.600 0.172 0.000 0.884 11 E CA -0.601 55.939 56.400 0.233 0.000 0.764 11 E CB 3.044 32.882 29.700 0.231 0.000 1.169 11 E HN 0.408 nan 8.360 nan 0.000 0.413 12 V N 3.421 123.477 119.914 0.237 0.000 3.012 12 V HA 0.349 4.467 4.120 -0.004 0.000 0.307 12 V C -1.241 174.972 176.094 0.199 0.000 1.166 12 V CA -0.875 61.513 62.300 0.148 0.000 0.974 12 V CB 2.215 34.083 31.823 0.074 0.000 1.040 12 V HN 0.654 nan 8.190 nan 0.000 0.428 13 M N 4.419 124.092 119.600 0.122 0.000 2.233 13 M HA 0.396 4.874 4.480 -0.004 0.000 0.350 13 M C 0.294 176.641 176.300 0.078 0.000 1.176 13 M CA 0.100 55.470 55.300 0.117 0.000 1.150 13 M CB 0.173 32.813 32.600 0.067 0.000 1.530 13 M HN 0.713 nan 8.290 nan 0.000 0.459 14 R N 0.770 121.314 120.500 0.073 0.000 2.537 14 R HA 0.174 4.512 4.340 -0.004 0.000 0.281 14 R C 0.942 177.252 176.300 0.015 0.000 0.988 14 R CA 1.504 57.623 56.100 0.033 0.000 1.077 14 R CB 0.055 30.366 30.300 0.018 0.000 0.932 14 R HN 0.965 nan 8.270 nan 0.000 0.409 15 G N 3.009 111.810 108.800 0.002 0.000 2.258 15 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.233 15 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.233 15 G C -0.221 174.673 174.900 -0.008 0.000 1.006 15 G CA -0.082 45.013 45.100 -0.007 0.000 0.620 15 G HN 0.516 nan 8.290 nan 0.000 0.511 16 K N 1.445 121.845 120.400 0.000 0.000 2.144 16 K HA 0.620 4.938 4.320 -0.004 0.000 0.270 16 K C 0.360 176.952 176.600 -0.013 0.000 1.005 16 K CA -0.189 56.096 56.287 -0.003 0.000 0.932 16 K CB 1.363 33.868 32.500 0.008 0.000 1.021 16 K HN 0.218 nan 8.250 nan 0.000 0.462 17 S N 0.576 116.264 115.700 -0.021 0.000 2.584 17 S HA 0.345 4.812 4.470 -0.004 0.000 0.273 17 S C -0.352 174.229 174.600 -0.033 0.000 1.311 17 S CA -0.751 57.429 58.200 -0.033 0.000 1.034 17 S CB 1.272 64.452 63.200 -0.035 0.000 0.939 17 S HN 0.406 nan 8.310 nan 0.000 0.513 18 V N 3.603 123.486 119.914 -0.051 0.000 3.012 18 V HA 0.593 4.711 4.120 -0.004 0.000 0.307 18 V C -1.714 174.326 176.094 -0.089 0.000 1.166 18 V CA -0.776 61.491 62.300 -0.055 0.000 0.974 18 V CB 1.763 33.558 31.823 -0.046 0.000 1.040 18 V HN 0.841 nan 8.190 nan 0.000 0.428 19 I N 6.104 126.628 120.570 -0.076 0.000 2.433 19 I HA 0.475 4.643 4.170 -0.004 0.000 0.292 19 I C -0.698 175.362 176.117 -0.095 0.000 1.001 19 I CA -0.612 60.632 61.300 -0.094 0.000 1.119 19 I CB 1.861 39.832 38.000 -0.048 0.000 1.289 19 I HN 0.386 nan 8.210 nan 0.000 0.438 20 L N 5.043 126.165 121.223 -0.169 0.000 2.262 20 L HA 0.374 4.712 4.340 -0.004 0.000 0.288 20 L C -0.254 176.665 176.870 0.082 0.000 1.035 20 L CA -0.550 54.219 54.840 -0.118 0.000 0.820 20 L CB 0.809 42.650 42.059 -0.363 0.000 1.204 20 L HN 0.528 nan 8.230 nan 0.000 0.424 21 D N 2.227 122.717 120.400 0.150 0.000 2.362 21 D HA 0.175 4.813 4.640 -0.004 0.000 0.242 21 D C -0.714 175.771 176.300 0.308 0.000 1.132 21 D CA -0.011 54.110 54.000 0.201 0.000 0.907 21 D CB 1.408 42.281 40.800 0.121 0.000 1.195 21 D HN 0.553 nan 8.370 nan 0.000 0.429 22 c N 3.500 122.251 118.600 0.252 0.000 3.384 22 c HA 0.374 4.942 4.570 -0.004 0.000 0.294 22 c C -0.816 173.320 174.090 0.077 0.000 1.062 22 c CA -0.420 55.991 56.329 0.136 0.000 1.325 22 c CB -0.790 41.751 42.510 0.051 0.000 1.793 22 c HN 0.543 nan 8.230 nan 0.000 0.563 23 T N 7.672 122.256 114.554 0.050 0.000 2.733 23 T HA 0.462 4.809 4.350 -0.004 0.000 0.294 23 T C -2.513 172.169 174.700 -0.030 0.000 0.956 23 T CA -0.453 61.662 62.100 0.025 0.000 0.987 23 T CB 1.256 70.140 68.868 0.027 0.000 0.920 23 T HN 0.636 nan 8.240 nan 0.000 0.470 24 P HA 0.395 nan 4.420 nan 0.000 0.288 24 P C -0.615 176.584 177.300 -0.169 0.000 1.267 24 P CA -0.480 62.522 63.100 -0.164 0.000 0.815 24 P CB 1.115 32.618 31.700 -0.329 0.000 0.989 25 T N -2.767 111.704 114.554 -0.138 0.000 2.916 25 T HA 0.628 4.975 4.350 -0.004 0.000 0.292 25 T C 0.708 175.336 174.700 -0.120 0.000 1.055 25 T CA -0.196 61.833 62.100 -0.118 0.000 1.009 25 T CB 1.270 70.095 68.868 -0.072 0.000 1.118 25 T HN 0.653 nan 8.240 nan 0.000 0.497 26 G N 1.031 109.764 108.800 -0.113 0.000 2.143 26 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.249 26 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.249 26 G C 0.227 175.068 174.900 -0.099 0.000 0.981 26 G CA 0.539 45.580 45.100 -0.099 0.000 0.665 26 G HN 1.588 nan 8.290 nan 0.000 0.528 27 T N -2.407 112.063 114.554 -0.140 0.000 2.881 27 T HA 0.713 5.060 4.350 -0.004 0.000 0.278 27 T C 0.644 175.327 174.700 -0.029 0.000 0.982 27 T CA 0.020 62.073 62.100 -0.079 0.000 0.989 27 T CB 1.818 70.477 68.868 -0.347 0.000 1.058 27 T HN 0.322 nan 8.240 nan 0.000 0.529 28 H N -0.293 118.798 119.070 0.033 0.000 3.039 28 H HA 0.294 4.848 4.556 -0.004 0.000 0.234 28 H C 1.626 177.060 175.328 0.177 0.000 1.570 28 H CA -0.047 56.053 56.048 0.086 0.000 1.674 28 H CB 0.221 30.036 29.762 0.088 0.000 1.538 28 H HN 0.823 nan 8.280 nan 0.000 0.963 29 D N -0.566 120.028 120.400 0.323 0.000 2.264 29 D HA -0.164 4.473 4.640 -0.004 0.000 0.208 29 D C 0.070 176.574 176.300 0.340 0.000 0.966 29 D CA 1.130 55.289 54.000 0.266 0.000 0.864 29 D CB 0.112 41.013 40.800 0.167 0.000 0.933 29 D HN 0.328 nan 8.370 nan 0.000 0.499 30 H N -0.153 119.055 119.070 0.230 0.000 2.539 30 H HA 0.417 4.971 4.556 -0.004 0.000 0.332 30 H C -1.252 174.222 175.328 0.242 0.000 1.031 30 H CA -1.063 55.065 56.048 0.133 0.000 1.206 30 H CB 0.531 30.327 29.762 0.058 0.000 1.446 30 H HN 0.078 nan 8.280 nan 0.000 0.496 31 Y N 2.377 122.635 120.300 -0.070 0.000 2.702 31 Y HA 0.392 4.939 4.550 -0.004 0.000 0.336 31 Y C -1.678 174.166 175.900 -0.095 0.000 1.203 31 Y CA -1.379 56.625 58.100 -0.159 0.000 1.072 31 Y CB 0.972 39.407 38.460 -0.041 0.000 1.327 31 Y HN 0.598 nan 8.280 nan 0.000 0.456 32 M N 3.058 122.670 119.600 0.020 0.000 2.436 32 M HA 0.754 5.232 4.480 -0.004 0.000 0.331 32 M C -2.172 174.187 176.300 0.099 0.000 1.135 32 M CA -0.715 54.588 55.300 0.006 0.000 0.987 32 M CB 1.631 34.222 32.600 -0.015 0.000 1.687 32 M HN 0.757 nan 8.290 nan 0.000 0.445 33 L N 3.763 125.020 121.223 0.055 0.000 2.385 33 L HA 0.580 4.918 4.340 -0.004 0.000 0.273 33 L C -1.057 175.794 176.870 -0.032 0.000 0.990 33 L CA -0.513 54.339 54.840 0.020 0.000 0.821 33 L CB 2.199 44.291 42.059 0.055 0.000 1.279 33 L HN 0.740 nan 8.230 nan 0.000 0.412 34 E N 1.908 122.047 120.200 -0.102 0.000 2.317 34 E HA 0.399 4.747 4.350 -0.004 0.000 0.270 34 E C -1.820 174.626 176.600 -0.256 0.000 0.885 34 E CA -0.680 55.640 56.400 -0.133 0.000 0.760 34 E CB 2.541 32.182 29.700 -0.098 0.000 1.227 34 E HN 0.338 nan 8.360 nan 0.000 0.434 35 W N 1.872 123.050 121.300 -0.202 0.000 2.573 35 W HA 0.535 5.193 4.660 -0.003 0.000 0.326 35 W C -0.789 175.517 176.519 -0.355 0.000 1.049 35 W CA -0.393 56.888 57.345 -0.106 0.000 1.220 35 W CB 1.060 30.481 29.460 -0.065 0.000 1.373 35 W HN 0.394 nan 8.180 nan 0.000 0.507 36 F N 2.315 122.428 119.950 0.272 0.000 2.599 36 F HA 0.607 5.132 4.527 -0.004 0.000 0.311 36 F C -0.161 175.700 175.800 0.101 0.000 1.076 36 F CA -1.036 57.037 58.000 0.120 0.000 0.937 36 F CB 1.243 40.272 39.000 0.048 0.000 1.282 36 F HN -0.119 nan 8.300 nan 0.000 0.460 37 L N 0.665 122.005 121.223 0.195 0.000 2.331 37 L HA 0.704 5.041 4.340 -0.004 0.000 0.268 37 L C -0.160 176.731 176.870 0.034 0.000 1.015 37 L CA -0.865 53.974 54.840 -0.001 0.000 0.807 37 L CB 2.184 44.205 42.059 -0.063 0.000 1.293 37 L HN 0.704 nan 8.230 nan 0.000 0.451 38 T N -2.839 111.691 114.554 -0.041 0.000 2.779 38 T HA 0.406 4.754 4.350 -0.004 0.000 0.280 38 T C -0.763 173.919 174.700 -0.029 0.000 0.987 38 T CA -0.830 61.255 62.100 -0.025 0.000 0.966 38 T CB 1.706 70.555 68.868 -0.032 0.000 0.933 38 T HN 0.439 nan 8.240 nan 0.000 0.442 39 D N 0.820 121.212 120.400 -0.013 0.000 2.193 39 D HA 0.292 4.929 4.640 -0.004 0.000 0.249 39 D C 1.369 177.662 176.300 -0.013 0.000 1.034 39 D CA -0.969 53.024 54.000 -0.010 0.000 0.902 39 D CB 1.456 42.256 40.800 0.001 0.000 1.182 39 D HN 0.608 nan 8.370 nan 0.000 0.436 40 R N 1.295 121.789 120.500 -0.011 0.000 2.170 40 R HA -0.165 4.172 4.340 -0.004 0.000 0.242 40 R C 1.484 177.778 176.300 -0.009 0.000 1.145 40 R CA 1.701 57.795 56.100 -0.010 0.000 0.984 40 R CB -0.150 30.145 30.300 -0.008 0.000 0.869 40 R HN 0.513 nan 8.270 nan 0.000 0.455 41 S N -1.618 114.078 115.700 -0.007 0.000 2.555 41 S HA 0.074 4.542 4.470 -0.004 0.000 0.230 41 S C 1.386 175.980 174.600 -0.010 0.000 0.978 41 S CA 0.748 58.944 58.200 -0.006 0.000 0.934 41 S CB 0.358 63.557 63.200 -0.003 0.000 0.766 41 S HN 0.618 nan 8.310 nan 0.000 0.533 42 G N 0.912 109.704 108.800 -0.014 0.000 2.284 42 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.230 42 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.230 42 G C 0.433 175.318 174.900 -0.025 0.000 1.021 42 G CA -0.046 45.041 45.100 -0.021 0.000 0.619 42 G HN 1.414 nan 8.290 nan 0.000 0.510 43 A N 0.279 123.090 122.820 -0.015 0.000 2.492 43 A HA 0.605 4.922 4.320 -0.004 0.000 0.236 43 A C 0.710 178.294 177.584 -0.000 0.000 1.078 43 A CA 0.933 52.964 52.037 -0.010 0.000 0.773 43 A CB 0.134 19.137 19.000 0.004 0.000 1.023 43 A HN 0.639 nan 8.150 nan 0.000 0.504 44 R N 1.560 122.067 120.500 0.012 0.000 2.407 44 R HA 0.330 4.668 4.340 -0.004 0.000 0.298 44 R C -2.910 173.519 176.300 0.214 0.000 1.166 44 R CA -1.497 54.646 56.100 0.072 0.000 1.006 44 R CB 1.237 31.511 30.300 -0.044 0.000 1.145 44 R HN 0.466 nan 8.270 nan 0.000 0.538 45 P HA 0.010 nan 4.420 nan 0.000 0.267 45 P C -0.573 176.827 177.300 0.166 0.000 1.209 45 P CA -0.317 62.868 63.100 0.141 0.000 0.763 45 P CB 0.602 32.345 31.700 0.071 0.000 0.816 46 R N 3.279 123.818 120.500 0.064 0.000 2.491 46 R HA 0.178 4.516 4.340 -0.004 0.000 0.283 46 R C 0.672 176.850 176.300 -0.203 0.000 1.072 46 R CA -0.049 55.862 56.100 -0.315 0.000 1.048 46 R CB 0.060 30.110 30.300 -0.416 0.000 0.983 46 R HN 0.492 nan 8.270 nan 0.000 0.450 47 L N 2.780 123.843 121.223 -0.266 0.000 2.221 47 L HA 0.358 4.695 4.340 -0.004 0.000 0.202 47 L C 0.411 177.247 176.870 -0.056 0.000 1.074 47 L CA 0.593 55.320 54.840 -0.189 0.000 0.795 47 L CB 0.216 42.093 42.059 -0.303 0.000 0.960 47 L HN 0.786 nan 8.230 nan 0.000 0.458 48 A N -1.424 121.393 122.820 -0.005 0.000 2.599 48 A HA 0.615 4.933 4.320 -0.004 0.000 0.294 48 A C -1.207 176.453 177.584 0.126 0.000 1.055 48 A CA -0.315 51.792 52.037 0.117 0.000 0.683 48 A CB 1.602 20.662 19.000 0.100 0.000 1.278 48 A HN -0.149 nan 8.150 nan 0.000 0.412 49 S N -0.637 115.177 115.700 0.190 0.000 2.526 49 S HA 0.848 5.315 4.470 -0.004 0.000 0.293 49 S C -0.665 173.994 174.600 0.099 0.000 1.092 49 S CA 0.242 58.516 58.200 0.123 0.000 0.980 49 S CB 1.487 64.808 63.200 0.202 0.000 1.048 49 S HN 2.189 nan 8.310 nan 0.000 0.483 50 A N 3.193 126.054 122.820 0.067 0.000 2.402 50 A HA 0.608 4.925 4.320 -0.004 0.000 0.291 50 A C -0.884 176.702 177.584 0.003 0.000 1.051 50 A CA -0.562 51.502 52.037 0.045 0.000 0.716 50 A CB 1.150 20.189 19.000 0.066 0.000 1.223 50 A HN 0.731 nan 8.150 nan 0.000 0.425 51 E N 2.582 122.781 120.200 -0.003 0.000 2.109 51 E HA 0.473 4.820 4.350 -0.004 0.000 0.278 51 E C -0.941 175.620 176.600 -0.065 0.000 0.954 51 E CA -0.495 55.897 56.400 -0.013 0.000 0.779 51 E CB 0.852 30.588 29.700 0.060 0.000 1.093 51 E HN 0.671 nan 8.360 nan 0.000 0.401 52 M N 4.225 123.696 119.600 -0.215 0.000 2.238 52 M HA 0.225 4.703 4.480 -0.004 0.000 0.350 52 M C -1.310 174.908 176.300 -0.136 0.000 1.138 52 M CA -0.302 54.817 55.300 -0.301 0.000 1.040 52 M CB 1.337 33.537 32.600 -0.667 0.000 1.639 52 M HN 0.276 nan 8.290 nan 0.000 0.451 53 Q N 4.059 123.806 119.800 -0.087 0.000 2.350 53 Q HA 0.615 4.953 4.340 -0.004 0.000 0.255 53 Q C 0.085 176.064 176.000 -0.036 0.000 0.951 53 Q CA 0.566 56.325 55.803 -0.074 0.000 0.751 53 Q CB 1.064 29.673 28.738 -0.215 0.000 1.296 53 Q HN 1.067 nan 8.270 nan 0.000 0.453 54 G N 2.952 111.765 108.800 0.021 0.000 3.274 54 G HA2 -0.382 3.575 3.960 -0.004 0.000 0.313 54 G HA3 -0.382 3.575 3.960 -0.004 0.000 0.313 54 G C 0.630 175.556 174.900 0.043 0.000 1.295 54 G CA 1.285 46.408 45.100 0.038 0.000 1.004 54 G HN 1.536 nan 8.290 nan 0.000 0.614 55 S N 0.226 115.938 115.700 0.020 0.000 2.733 55 S HA 0.395 4.862 4.470 -0.004 0.000 0.247 55 S C 0.195 174.797 174.600 0.004 0.000 1.043 55 S CA 0.643 58.856 58.200 0.022 0.000 1.066 55 S CB 0.709 63.924 63.200 0.025 0.000 1.045 55 S HN 0.644 nan 8.310 nan 0.000 0.586 56 E N 1.760 121.952 120.200 -0.013 0.000 2.259 56 E HA 0.414 4.762 4.350 -0.004 0.000 0.281 56 E C -1.124 175.456 176.600 -0.032 0.000 1.037 56 E CA -0.260 56.127 56.400 -0.021 0.000 0.854 56 E CB 1.632 31.314 29.700 -0.029 0.000 1.051 56 E HN 0.330 nan 8.360 nan 0.000 0.409 57 L N 3.041 124.252 121.223 -0.021 0.000 2.341 57 L HA 0.251 4.589 4.340 -0.004 0.000 0.278 57 L C -1.006 175.857 176.870 -0.011 0.000 1.005 57 L CA -0.569 54.258 54.840 -0.022 0.000 0.818 57 L CB 1.741 43.796 42.059 -0.006 0.000 1.259 57 L HN 0.273 nan 8.230 nan 0.000 0.418 58 Q N 3.013 122.808 119.800 -0.009 0.000 2.333 58 Q HA 0.642 4.979 4.340 -0.004 0.000 0.268 58 Q C -1.281 174.725 176.000 0.009 0.000 1.007 58 Q CA -0.254 55.549 55.803 -0.001 0.000 0.810 58 Q CB 2.289 31.027 28.738 -0.000 0.000 1.264 58 Q HN 0.449 nan 8.270 nan 0.000 0.452 59 V N 2.381 122.299 119.914 0.007 0.000 2.513 59 V HA 0.670 4.788 4.120 -0.004 0.000 0.299 59 V C -0.405 175.680 176.094 -0.016 0.000 1.035 59 V CA -0.541 61.766 62.300 0.012 0.000 0.889 59 V CB 2.168 34.002 31.823 0.018 0.000 0.988 59 V HN 0.778 nan 8.190 nan 0.000 0.440 60 T N 5.774 120.309 114.554 -0.031 0.000 2.841 60 T HA 0.549 4.897 4.350 -0.004 0.000 0.285 60 T C -0.378 174.146 174.700 -0.293 0.000 0.991 60 T CA -0.622 61.384 62.100 -0.157 0.000 0.966 60 T CB 1.288 70.071 68.868 -0.142 0.000 0.962 60 T HN 0.349 nan 8.240 nan 0.000 0.438 61 M N 3.116 122.527 119.600 -0.314 0.000 2.277 61 M HA 0.360 4.837 4.480 -0.004 0.000 0.350 61 M C 0.621 176.657 176.300 -0.440 0.000 1.180 61 M CA -0.306 54.843 55.300 -0.252 0.000 1.103 61 M CB 0.450 32.995 32.600 -0.092 0.000 1.577 61 M HN 0.686 nan 8.290 nan 0.000 0.459 62 H N -1.050 118.008 119.070 -0.020 0.000 3.540 62 H HA 0.122 4.676 4.556 -0.004 0.000 0.259 62 H C -0.567 174.749 175.328 -0.019 0.000 1.197 62 H CA -0.360 55.672 56.048 -0.028 0.000 1.136 62 H CB 0.673 30.397 29.762 -0.063 0.000 1.605 62 H HN 0.627 nan 8.280 nan 0.000 0.657 63 D N 1.405 121.853 120.400 0.081 0.000 2.531 63 D HA -0.073 4.564 4.640 -0.004 0.000 0.239 63 D C 1.202 177.556 176.300 0.089 0.000 1.144 63 D CA 0.850 54.898 54.000 0.081 0.000 0.869 63 D CB 1.031 41.930 40.800 0.165 0.000 1.160 63 D HN 0.133 nan 8.370 nan 0.000 0.484 64 T N 3.136 117.738 114.554 0.080 0.000 3.003 64 T HA 0.129 4.477 4.350 -0.004 0.000 0.261 64 T C 1.395 176.140 174.700 0.074 0.000 1.003 64 T CA -0.059 62.084 62.100 0.071 0.000 0.917 64 T CB 0.034 68.938 68.868 0.059 0.000 1.084 64 T HN 0.245 nan 8.240 nan 0.000 0.522 65 R N 0.860 121.419 120.500 0.098 0.000 2.189 65 R HA 0.373 4.710 4.340 -0.004 0.000 0.203 65 R C 1.284 177.649 176.300 0.109 0.000 1.012 65 R CA 0.763 56.922 56.100 0.098 0.000 1.015 65 R CB -0.341 30.024 30.300 0.109 0.000 0.938 65 R HN 0.460 nan 8.270 nan 0.000 0.472 66 G N 1.580 110.471 108.800 0.150 0.000 2.721 66 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.686 66 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.686 66 G C -0.883 174.051 174.900 0.058 0.000 1.236 66 G CA -0.322 44.838 45.100 0.100 0.000 0.786 66 G HN 0.302 nan 8.290 nan 0.000 0.616 67 R N -0.030 120.444 120.500 -0.044 0.000 2.680 67 R HA 0.710 5.047 4.340 -0.004 0.000 0.269 67 R C -1.076 175.133 176.300 -0.151 0.000 1.026 67 R CA -0.569 55.420 56.100 -0.185 0.000 0.889 67 R CB 1.643 31.592 30.300 -0.585 0.000 1.241 67 R HN 0.836 nan 8.270 nan 0.000 0.463 68 S N 3.383 118.998 115.700 -0.141 0.000 2.779 68 S HA 0.417 4.885 4.470 -0.004 0.000 0.293 68 S C -2.420 172.113 174.600 -0.112 0.000 1.150 68 S CA -0.994 57.144 58.200 -0.104 0.000 1.057 68 S CB 1.837 64.998 63.200 -0.064 0.000 1.021 68 S HN 0.495 nan 8.310 nan 0.000 0.485 69 P HA 0.409 nan 4.420 nan 0.000 0.274 69 P C -2.952 174.246 177.300 -0.170 0.000 1.256 69 P CA -1.572 61.462 63.100 -0.110 0.000 0.795 69 P CB -0.620 31.029 31.700 -0.085 0.000 1.038 70 P HA 0.070 nan 4.420 nan 0.000 0.269 70 P C -0.276 176.938 177.300 -0.143 0.000 1.215 70 P CA 0.311 63.337 63.100 -0.124 0.000 0.780 70 P CB 0.004 31.683 31.700 -0.034 0.000 0.898 71 Y N 0.754 121.034 120.300 -0.033 0.000 2.394 71 Y HA 0.186 4.734 4.550 -0.004 0.000 0.351 71 Y C 1.284 177.147 175.900 -0.060 0.000 1.272 71 Y CA 0.951 59.017 58.100 -0.056 0.000 1.508 71 Y CB 0.273 38.706 38.460 -0.046 0.000 1.369 71 Y HN 0.374 nan 8.280 nan 0.000 0.639 72 Q N 0.067 119.925 119.800 0.097 0.000 2.545 72 Q HA 0.572 4.909 4.340 -0.004 0.000 0.273 72 Q C -2.301 173.695 176.000 -0.006 0.000 0.975 72 Q CA -0.885 54.935 55.803 0.030 0.000 0.876 72 Q CB 1.281 30.021 28.738 0.003 0.000 1.472 72 Q HN 0.576 nan 8.270 nan 0.000 0.389 73 L N 1.939 123.167 121.223 0.009 0.000 2.334 73 L HA 0.522 4.860 4.340 -0.004 0.000 0.275 73 L C -0.185 176.700 176.870 0.025 0.000 1.036 73 L CA -0.909 53.945 54.840 0.023 0.000 0.807 73 L CB 1.244 43.351 42.059 0.080 0.000 1.231 73 L HN 0.829 nan 8.230 nan 0.000 0.438 74 D N -0.502 119.919 120.400 0.036 0.000 2.432 74 D HA 0.087 4.724 4.640 -0.004 0.000 0.258 74 D C 0.920 177.251 176.300 0.051 0.000 1.146 74 D CA -0.493 53.528 54.000 0.034 0.000 1.015 74 D CB 1.079 41.896 40.800 0.028 0.000 1.107 74 D HN 0.485 nan 8.370 nan 0.000 0.529 75 S N -0.786 114.939 115.700 0.041 0.000 2.493 75 S HA -0.198 4.270 4.470 -0.004 0.000 0.243 75 S C 1.102 175.737 174.600 0.059 0.000 0.991 75 S CA 0.703 58.928 58.200 0.042 0.000 0.957 75 S CB -0.409 62.809 63.200 0.031 0.000 0.756 75 S HN 0.501 nan 8.310 nan 0.000 0.521 76 Q N 0.358 120.205 119.800 0.079 0.000 2.282 76 Q HA 0.301 4.639 4.340 -0.004 0.000 0.206 76 Q C 1.363 177.452 176.000 0.149 0.000 0.878 76 Q CA 0.586 56.455 55.803 0.109 0.000 0.944 76 Q CB 0.341 29.144 28.738 0.107 0.000 1.100 76 Q HN 0.765 nan 8.270 nan 0.000 0.509 77 G N 1.786 110.677 108.800 0.151 0.000 2.141 77 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.242 77 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.242 77 G C 0.057 175.178 174.900 0.368 0.000 0.982 77 G CA -0.141 45.093 45.100 0.223 0.000 0.662 77 G HN 0.246 nan 8.290 nan 0.000 0.527 78 R N -0.629 120.026 120.500 0.258 0.000 2.539 78 R HA 0.510 4.848 4.340 -0.004 0.000 0.275 78 R C 0.184 176.493 176.300 0.015 0.000 1.077 78 R CA -0.692 55.555 56.100 0.246 0.000 1.097 78 R CB 0.946 31.327 30.300 0.134 0.000 1.018 78 R HN 0.197 nan 8.270 nan 0.000 0.483 79 L N 3.096 124.110 121.223 -0.349 0.000 2.319 79 L HA 0.179 4.517 4.340 -0.004 0.000 0.280 79 L C -0.854 175.795 176.870 -0.368 0.000 1.099 79 L CA -0.008 54.430 54.840 -0.671 0.000 0.828 79 L CB 1.378 42.510 42.059 -1.546 0.000 1.150 79 L HN 0.276 nan 8.230 nan 0.000 0.442 80 V N 7.049 126.837 119.914 -0.211 0.000 2.370 80 V HA 0.363 4.481 4.120 -0.004 0.000 0.283 80 V C -0.083 175.944 176.094 -0.113 0.000 1.023 80 V CA -0.490 61.729 62.300 -0.135 0.000 0.857 80 V CB 1.354 33.132 31.823 -0.075 0.000 0.985 80 V HN 0.544 nan 8.190 nan 0.000 0.443 81 L N 5.104 126.249 121.223 -0.130 0.000 2.335 81 L HA 0.673 5.011 4.340 -0.004 0.000 0.268 81 L C 0.602 177.413 176.870 -0.098 0.000 1.037 81 L CA -0.223 54.545 54.840 -0.120 0.000 0.895 81 L CB 1.218 43.196 42.059 -0.134 0.000 1.266 81 L HN 0.726 nan 8.230 nan 0.000 0.439 82 A N 2.485 125.249 122.820 -0.095 0.000 2.363 82 A HA 0.437 4.755 4.320 -0.004 0.000 0.270 82 A C 0.486 178.026 177.584 -0.074 0.000 1.121 82 A CA -0.109 51.885 52.037 -0.073 0.000 0.800 82 A CB 0.034 18.995 19.000 -0.064 0.000 1.052 82 A HN 0.825 nan 8.150 nan 0.000 0.493 83 E N -0.325 119.843 120.200 -0.053 0.000 2.252 83 E HA -0.179 4.169 4.350 -0.004 0.000 0.199 83 E C 0.317 176.889 176.600 -0.047 0.000 1.352 83 E CA 0.212 56.585 56.400 -0.045 0.000 0.682 83 E CB -1.878 27.793 29.700 -0.048 0.000 1.142 83 E HN 1.227 nan 8.360 nan 0.000 0.367 84 A N 1.822 124.621 122.820 -0.035 0.000 2.565 84 A HA 0.114 4.431 4.320 -0.004 0.000 0.237 84 A C 0.541 178.115 177.584 -0.016 0.000 1.053 84 A CA 0.464 52.486 52.037 -0.025 0.000 0.755 84 A CB 0.479 19.476 19.000 -0.006 0.000 0.980 84 A HN 0.298 nan 8.150 nan 0.000 0.506 85 Q N 0.895 120.687 119.800 -0.013 0.000 2.458 85 Q HA 0.292 4.629 4.340 -0.004 0.000 0.282 85 Q C 1.116 177.115 176.000 -0.002 0.000 1.106 85 Q CA -0.702 55.095 55.803 -0.011 0.000 0.814 85 Q CB 1.399 30.124 28.738 -0.021 0.000 1.425 85 Q HN 0.590 nan 8.270 nan 0.000 0.437 86 V N 1.591 121.499 119.914 -0.010 0.000 2.469 86 V HA -0.183 3.935 4.120 -0.004 0.000 0.251 86 V C 1.682 177.775 176.094 -0.002 0.000 1.064 86 V CA 2.895 65.184 62.300 -0.018 0.000 1.066 86 V CB -0.597 31.210 31.823 -0.027 0.000 0.667 86 V HN 0.972 nan 8.190 nan 0.000 0.461 87 G N -0.807 107.997 108.800 0.005 0.000 2.499 87 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.221 87 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.221 87 G C 1.148 176.079 174.900 0.053 0.000 1.109 87 G CA 0.987 46.099 45.100 0.019 0.000 0.749 87 G HN 0.609 nan 8.290 nan 0.000 0.568 88 D N -0.182 120.263 120.400 0.075 0.000 2.339 88 D HA 0.021 4.659 4.640 -0.004 0.000 0.217 88 D C 0.824 177.244 176.300 0.200 0.000 1.050 88 D CA 0.045 54.152 54.000 0.178 0.000 0.856 88 D CB 0.300 41.188 40.800 0.147 0.000 0.922 88 D HN 0.507 nan 8.370 nan 0.000 0.518 89 E N 1.954 122.207 120.200 0.088 0.000 1.932 89 E HA 0.182 4.529 4.350 -0.004 0.000 0.275 89 E C -0.004 176.619 176.600 0.039 0.000 1.159 89 E CA -0.204 56.230 56.400 0.058 0.000 0.905 89 E CB 0.112 29.796 29.700 -0.026 0.000 1.059 89 E HN 0.151 nan 8.360 nan 0.000 0.400 90 R N 2.044 122.585 120.500 0.069 0.000 2.944 90 R HA 0.350 4.688 4.340 -0.004 0.000 0.270 90 R C -1.486 174.789 176.300 -0.042 0.000 0.989 90 R CA -1.015 55.060 56.100 -0.041 0.000 0.853 90 R CB 0.236 30.449 30.300 -0.146 0.000 1.430 90 R HN 0.063 nan 8.270 nan 0.000 0.450 91 D N 0.173 120.501 120.400 -0.119 0.000 2.255 91 D HA 0.360 4.997 4.640 -0.004 0.000 0.249 91 D C -1.089 175.103 176.300 -0.180 0.000 1.078 91 D CA 0.281 54.265 54.000 -0.026 0.000 0.896 91 D CB 0.772 41.575 40.800 0.005 0.000 1.194 91 D HN 0.311 nan 8.370 nan 0.000 0.429 92 Y N 0.051 120.451 120.300 0.168 0.000 2.361 92 Y HA 0.421 4.969 4.550 -0.004 0.000 0.337 92 Y C -0.141 175.966 175.900 0.345 0.000 0.965 92 Y CA -1.037 57.228 58.100 0.274 0.000 1.091 92 Y CB 1.711 40.336 38.460 0.276 0.000 1.182 92 Y HN -0.012 nan 8.280 nan 0.000 0.450 93 V N 2.888 123.074 119.914 0.453 0.000 2.435 93 V HA 0.328 4.446 4.120 -0.004 0.000 0.290 93 V C -0.462 175.704 176.094 0.120 0.000 1.030 93 V CA -0.855 61.597 62.300 0.254 0.000 0.881 93 V CB 1.581 33.487 31.823 0.138 0.000 0.983 93 V HN 0.937 nan 8.190 nan 0.000 0.445 94 c N 6.100 124.550 118.600 -0.250 0.000 2.303 94 c HA 0.778 5.345 4.570 -0.004 0.000 0.326 94 c C -0.116 173.805 174.090 -0.281 0.000 1.285 94 c CA -0.207 55.704 56.329 -0.697 0.000 1.675 94 c CB 0.369 42.235 42.510 -1.073 0.000 2.289 94 c HN 0.721 nan 8.230 nan 0.000 0.512 95 V N 6.481 126.291 119.914 -0.173 0.000 2.513 95 V HA 0.592 4.710 4.120 -0.004 0.000 0.299 95 V C -0.133 175.920 176.094 -0.068 0.000 1.035 95 V CA -0.467 61.795 62.300 -0.064 0.000 0.889 95 V CB 1.635 33.494 31.823 0.060 0.000 0.988 95 V HN 0.697 nan 8.190 nan 0.000 0.440 96 V N 6.659 126.542 119.914 -0.052 0.000 2.495 96 V HA 0.621 4.739 4.120 -0.004 0.000 0.298 96 V C -0.391 175.705 176.094 0.005 0.000 1.031 96 V CA -0.590 61.706 62.300 -0.007 0.000 0.871 96 V CB 1.759 33.558 31.823 -0.039 0.000 0.988 96 V HN 0.927 nan 8.190 nan 0.000 0.432 97 R N 5.582 126.107 120.500 0.040 0.000 2.337 97 R HA 0.697 5.035 4.340 -0.004 0.000 0.319 97 R C -0.152 176.166 176.300 0.030 0.000 0.954 97 R CA -0.169 55.939 56.100 0.014 0.000 0.840 97 R CB 1.831 32.132 30.300 0.001 0.000 1.164 97 R HN 0.751 nan 8.270 nan 0.000 0.472 98 A N 2.639 125.466 122.820 0.011 0.000 2.749 98 A HA 0.462 4.780 4.320 -0.004 0.000 0.299 98 A C 1.002 178.577 177.584 -0.014 0.000 1.105 98 A CA 0.014 52.067 52.037 0.027 0.000 0.987 98 A CB -0.005 19.006 19.000 0.019 0.000 1.180 98 A HN 0.971 nan 8.150 nan 0.000 0.528 99 G N 0.677 109.451 108.800 -0.043 0.000 2.651 99 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.315 99 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.315 99 G C 1.532 176.406 174.900 -0.043 0.000 1.258 99 G CA 1.157 46.225 45.100 -0.054 0.000 1.002 99 G HN 1.643 nan 8.290 nan 0.000 0.551 100 A N -0.304 122.480 122.820 -0.060 0.000 2.024 100 A HA 0.286 4.603 4.320 -0.004 0.000 0.220 100 A C 2.930 180.504 177.584 -0.015 0.000 1.164 100 A CA 3.118 55.129 52.037 -0.043 0.000 0.643 100 A CB -0.890 18.073 19.000 -0.061 0.000 0.806 100 A HN 2.217 nan 8.150 nan 0.000 0.451 101 A N -1.525 121.295 122.820 0.001 0.000 2.121 101 A HA 0.409 4.727 4.320 -0.004 0.000 0.218 101 A C 1.539 179.131 177.584 0.014 0.000 1.154 101 A CA 1.679 53.746 52.037 0.050 0.000 0.679 101 A CB -0.923 18.152 19.000 0.125 0.000 0.795 101 A HN 2.124 nan 8.150 nan 0.000 0.458 102 G N -3.181 105.616 108.800 -0.004 0.000 2.422 102 G HA2 0.249 4.206 3.960 -0.004 0.000 0.607 102 G HA3 0.249 4.206 3.960 -0.004 0.000 0.607 102 G C -0.527 174.360 174.900 -0.021 0.000 1.270 102 G CA -0.376 44.715 45.100 -0.014 0.000 0.992 102 G HN 0.730 nan 8.290 nan 0.000 0.499 103 T N 0.094 114.633 114.554 -0.026 0.000 2.912 103 T HA 0.898 5.245 4.350 -0.004 0.000 0.299 103 T C -0.062 174.615 174.700 -0.039 0.000 1.052 103 T CA 0.566 62.648 62.100 -0.031 0.000 0.996 103 T CB 1.600 70.450 68.868 -0.029 0.000 1.070 103 T HN 2.100 nan 8.240 nan 0.000 0.465 104 A N 2.607 125.400 122.820 -0.046 0.000 2.572 104 A HA 0.873 5.191 4.320 -0.004 0.000 0.295 104 A C -1.137 176.409 177.584 -0.063 0.000 1.072 104 A CA -0.965 51.040 52.037 -0.052 0.000 0.691 104 A CB 1.565 20.533 19.000 -0.052 0.000 1.291 104 A HN 0.893 nan 8.150 nan 0.000 0.404 105 E N 0.388 120.550 120.200 -0.064 0.000 2.367 105 E HA 0.828 5.176 4.350 -0.004 0.000 0.273 105 E C -0.740 175.826 176.600 -0.055 0.000 0.903 105 E CA -0.862 55.495 56.400 -0.073 0.000 0.764 105 E CB 2.270 31.919 29.700 -0.085 0.000 1.252 105 E HN 1.438 nan 8.360 nan 0.000 0.446 106 A N 1.557 124.345 122.820 -0.053 0.000 2.572 106 A HA 0.664 4.981 4.320 -0.004 0.000 0.295 106 A C -0.958 176.640 177.584 0.024 0.000 1.072 106 A CA -0.755 51.272 52.037 -0.015 0.000 0.691 106 A CB 2.190 21.183 19.000 -0.013 0.000 1.291 106 A HN 0.519 nan 8.150 nan 0.000 0.404 107 T N 1.254 115.845 114.554 0.063 0.000 2.823 107 T HA 0.700 5.047 4.350 -0.004 0.000 0.279 107 T C -0.100 174.696 174.700 0.160 0.000 0.998 107 T CA 0.179 62.351 62.100 0.120 0.000 0.994 107 T CB 1.553 70.473 68.868 0.087 0.000 0.960 107 T HN 1.398 nan 8.240 nan 0.000 0.448 108 A N 2.689 125.660 122.820 0.252 0.000 2.331 108 A HA 0.774 5.092 4.320 -0.004 0.000 0.320 108 A C -0.236 177.507 177.584 0.266 0.000 1.138 108 A CA -0.829 51.356 52.037 0.247 0.000 0.790 108 A CB 0.890 20.065 19.000 0.292 0.000 1.206 108 A HN 0.648 nan 8.150 nan 0.000 0.470 109 R N 2.111 122.725 120.500 0.190 0.000 2.229 109 R HA 0.530 4.867 4.340 -0.004 0.000 0.328 109 R C -1.327 175.083 176.300 0.183 0.000 1.009 109 R CA -0.500 55.710 56.100 0.183 0.000 0.864 109 R CB 0.556 30.926 30.300 0.116 0.000 1.085 109 R HN 0.591 nan 8.270 nan 0.000 0.453 110 L N 4.629 125.996 121.223 0.239 0.000 2.265 110 L HA 0.514 4.852 4.340 -0.004 0.000 0.289 110 L C -1.238 175.701 176.870 0.116 0.000 1.033 110 L CA -0.087 54.856 54.840 0.172 0.000 0.814 110 L CB 1.075 43.241 42.059 0.179 0.000 1.203 110 L HN 0.631 nan 8.230 nan 0.000 0.423 111 N N 4.262 123.008 118.700 0.076 0.000 2.424 111 N HA 0.408 5.145 4.740 -0.004 0.000 0.271 111 N C -1.191 174.278 175.510 -0.068 0.000 0.985 111 N CA -0.295 52.720 53.050 -0.057 0.000 0.921 111 N CB 2.238 40.669 38.487 -0.095 0.000 1.149 111 N HN 0.350 nan 8.380 nan 0.000 0.492 112 V N 3.457 123.269 119.914 -0.170 0.000 2.398 112 V HA 0.442 4.560 4.120 -0.004 0.000 0.286 112 V C -0.382 175.580 176.094 -0.221 0.000 1.026 112 V CA -0.598 61.662 62.300 -0.066 0.000 0.868 112 V CB 0.353 32.161 31.823 -0.025 0.000 0.982 112 V HN 0.414 nan 8.190 nan 0.000 0.443 113 F N 3.239 123.201 119.950 0.019 0.000 2.388 113 F HA 0.699 5.224 4.527 -0.004 0.000 0.358 113 F C 0.555 176.362 175.800 0.012 0.000 1.122 113 F CA -0.405 57.609 58.000 0.024 0.000 1.056 113 F CB 1.552 40.571 39.000 0.032 0.000 1.155 113 F HN 0.535 nan 8.300 nan 0.000 0.461 114 A N 4.685 127.574 122.820 0.115 0.000 2.273 114 A HA 0.420 4.738 4.320 -0.004 0.000 0.315 114 A C -0.292 177.282 177.584 -0.016 0.000 1.256 114 A CA -0.899 51.162 52.037 0.040 0.000 0.851 114 A CB 0.643 19.638 19.000 -0.008 0.000 1.172 114 A HN 0.733 nan 8.150 nan 0.000 0.508 115 K N 4.709 125.052 120.400 -0.093 0.000 2.416 115 K HA 0.251 4.569 4.320 -0.004 0.000 0.283 115 K C -2.161 174.232 176.600 -0.344 0.000 1.037 115 K CA -1.169 54.881 56.287 -0.395 0.000 0.995 115 K CB 0.532 32.797 32.500 -0.391 0.000 0.938 115 K HN 0.485 nan 8.250 nan 0.000 0.475 116 P HA 0.025 nan 4.420 nan 0.000 0.274 116 P C -0.855 176.331 177.300 -0.190 0.000 1.256 116 P CA -0.156 62.815 63.100 -0.216 0.000 0.795 116 P CB 0.600 32.204 31.700 -0.161 0.000 1.038 117 E N -0.180 119.953 120.200 -0.110 0.000 2.410 117 E HA 0.307 4.654 4.350 -0.004 0.000 0.255 117 E C 0.272 176.828 176.600 -0.074 0.000 1.194 117 E CA -0.633 55.717 56.400 -0.083 0.000 0.955 117 E CB 0.087 29.755 29.700 -0.052 0.000 0.988 117 E HN 0.491 nan 8.360 nan 0.000 0.461 118 A N 1.654 124.443 122.820 -0.051 0.000 2.584 118 A HA -0.018 4.300 4.320 -0.004 0.000 0.239 118 A C 0.122 177.689 177.584 -0.027 0.000 1.043 118 A CA 0.145 52.163 52.037 -0.033 0.000 0.756 118 A CB -0.359 18.630 19.000 -0.019 0.000 0.963 118 A HN 0.487 nan 8.150 nan 0.000 0.511 119 T N 2.948 117.489 114.554 -0.021 0.000 2.817 119 T HA 0.225 4.572 4.350 -0.004 0.000 0.295 119 T C 0.270 174.963 174.700 -0.012 0.000 0.958 119 T CA 0.370 62.456 62.100 -0.023 0.000 1.157 119 T CB 0.063 68.916 68.868 -0.026 0.000 0.898 119 T HN 0.699 nan 8.240 nan 0.000 0.536 120 E N 2.998 123.189 120.200 -0.015 0.000 2.151 120 E HA 0.477 4.825 4.350 -0.004 0.000 0.275 120 E C -1.308 175.290 176.600 -0.003 0.000 0.936 120 E CA -0.772 55.626 56.400 -0.005 0.000 0.777 120 E CB 1.493 31.188 29.700 -0.008 0.000 1.108 120 E HN 0.386 nan 8.360 nan 0.000 0.401 121 V N 3.814 123.736 119.914 0.013 0.000 2.448 121 V HA 0.406 4.524 4.120 -0.004 0.000 0.295 121 V C -1.094 174.966 176.094 -0.056 0.000 1.025 121 V CA -0.340 61.972 62.300 0.020 0.000 0.859 121 V CB 1.908 33.801 31.823 0.117 0.000 0.988 121 V HN 0.695 nan 8.190 nan 0.000 0.431 122 S N 8.838 124.490 115.700 -0.080 0.000 2.577 122 S HA 0.507 4.974 4.470 -0.004 0.000 0.294 122 S C -2.678 171.767 174.600 -0.258 0.000 1.161 122 S CA -0.890 57.225 58.200 -0.141 0.000 1.143 122 S CB 1.257 64.411 63.200 -0.076 0.000 0.991 122 S HN 0.726 nan 8.310 nan 0.000 0.475 123 P HA 0.149 nan 4.420 nan 0.000 0.272 123 P C -0.298 176.832 177.300 -0.284 0.000 1.223 123 P CA -0.582 62.172 63.100 -0.578 0.000 0.784 123 P CB 0.407 31.615 31.700 -0.821 0.000 0.923 124 N N 2.037 120.595 118.700 -0.237 0.000 2.399 124 N HA 0.016 4.753 4.740 -0.004 0.000 0.259 124 N C 0.191 175.664 175.510 -0.061 0.000 1.160 124 N CA 0.300 53.267 53.050 -0.138 0.000 0.946 124 N CB -0.035 38.364 38.487 -0.148 0.000 1.156 124 N HN 0.220 nan 8.380 nan 0.000 0.489 125 K N 1.811 122.196 120.400 -0.025 0.000 2.358 125 K HA 0.182 4.499 4.320 -0.004 0.000 0.197 125 K C 1.282 177.966 176.600 0.140 0.000 1.025 125 K CA 0.012 56.337 56.287 0.063 0.000 1.104 125 K CB 0.834 33.355 32.500 0.034 0.000 0.855 125 K HN 0.562 nan 8.250 nan 0.000 0.531 126 G N 1.124 109.935 108.800 0.019 0.000 2.556 126 G HA2 -0.136 3.822 3.960 -0.004 0.000 0.209 126 G HA3 -0.136 3.822 3.960 -0.004 0.000 0.209 126 G C 1.388 176.055 174.900 -0.388 0.000 1.159 126 G CA 0.793 45.822 45.100 -0.119 0.000 0.828 126 G HN 0.329 nan 8.290 nan 0.000 0.553 127 T N -1.442 112.978 114.554 -0.223 0.000 3.058 127 T HA 0.441 4.789 4.350 -0.004 0.000 0.278 127 T C 0.661 175.309 174.700 -0.087 0.000 0.974 127 T CA -0.465 61.490 62.100 -0.241 0.000 0.893 127 T CB -0.099 68.685 68.868 -0.140 0.000 1.138 127 T HN 0.015 nan 8.240 nan 0.000 0.529 128 L N 2.557 123.808 121.223 0.046 0.000 2.490 128 L HA 0.503 4.841 4.340 -0.004 0.000 0.274 128 L C 0.402 177.308 176.870 0.060 0.000 1.201 128 L CA 0.001 54.868 54.840 0.046 0.000 0.869 128 L CB 0.866 42.939 42.059 0.022 0.000 1.123 128 L HN 0.300 nan 8.230 nan 0.000 0.484 129 S N 1.865 117.545 115.700 -0.033 0.000 2.537 129 S HA 0.344 4.812 4.470 -0.004 0.000 0.270 129 S C -0.172 174.380 174.600 -0.080 0.000 1.142 129 S CA -0.611 57.529 58.200 -0.101 0.000 0.870 129 S CB 2.101 65.256 63.200 -0.076 0.000 1.112 129 S HN 0.323 nan 8.310 nan 0.000 0.466 130 V N 5.456 125.309 119.914 -0.101 0.000 3.643 130 V HA 0.293 4.411 4.120 -0.004 0.000 0.280 130 V C 1.503 177.603 176.094 0.011 0.000 1.351 130 V CA 0.557 62.845 62.300 -0.021 0.000 1.073 130 V CB -0.284 31.549 31.823 0.017 0.000 0.863 130 V HN 0.958 nan 8.190 nan 0.000 0.436 131 M N -0.525 119.076 119.600 0.002 0.000 2.349 131 M HA 0.072 4.549 4.480 -0.004 0.000 0.266 131 M C 0.998 177.308 176.300 0.017 0.000 1.076 131 M CA 0.890 56.207 55.300 0.028 0.000 1.126 131 M CB 0.074 32.699 32.600 0.040 0.000 1.392 131 M HN 0.210 nan 8.290 nan 0.000 0.440 132 E N 1.004 121.206 120.200 0.003 0.000 2.354 132 E HA -0.048 4.300 4.350 -0.004 0.000 0.269 132 E C -0.384 176.222 176.600 0.009 0.000 1.036 132 E CA 0.311 56.714 56.400 0.004 0.000 0.876 132 E CB 0.929 30.625 29.700 -0.005 0.000 1.009 132 E HN 0.118 nan 8.360 nan 0.000 0.416 133 D N 1.275 121.683 120.400 0.012 0.000 2.369 133 D HA -0.000 4.637 4.640 -0.004 0.000 0.211 133 D C 0.412 176.723 176.300 0.019 0.000 1.077 133 D CA 0.166 54.176 54.000 0.016 0.000 0.842 133 D CB 0.480 41.290 40.800 0.017 0.000 0.947 133 D HN 0.377 nan 8.370 nan 0.000 0.509 134 S N -0.266 115.445 115.700 0.018 0.000 2.634 134 S HA 0.481 4.949 4.470 -0.004 0.000 0.261 134 S C 0.400 175.020 174.600 0.034 0.000 1.271 134 S CA -0.705 57.511 58.200 0.026 0.000 0.985 134 S CB 1.720 64.935 63.200 0.024 0.000 0.968 134 S HN 0.067 nan 8.310 nan 0.000 0.568 135 A N 1.392 124.247 122.820 0.057 0.000 2.539 135 A HA 0.316 4.633 4.320 -0.004 0.000 0.306 135 A C 0.391 178.031 177.584 0.093 0.000 1.392 135 A CA -0.567 51.511 52.037 0.069 0.000 1.060 135 A CB -0.729 18.345 19.000 0.123 0.000 1.134 135 A HN 0.781 nan 8.150 nan 0.000 0.542 136 Q N 1.129 120.947 119.800 0.031 0.000 2.299 136 Q HA 0.141 4.479 4.340 -0.004 0.000 0.246 136 Q C -0.006 175.943 176.000 -0.085 0.000 0.935 136 Q CA -0.265 55.542 55.803 0.007 0.000 0.887 136 Q CB 1.287 29.999 28.738 -0.044 0.000 1.223 136 Q HN 0.798 nan 8.270 nan 0.000 0.439 137 E N 2.746 122.878 120.200 -0.114 0.000 2.341 137 E HA -0.082 4.265 4.350 -0.004 0.000 0.256 137 E C 0.377 176.728 176.600 -0.416 0.000 1.125 137 E CA -0.250 55.876 56.400 -0.456 0.000 0.939 137 E CB 0.325 29.870 29.700 -0.259 0.000 0.991 137 E HN 0.504 nan 8.360 nan 0.000 0.458 138 I N 3.185 123.424 120.570 -0.552 0.000 2.339 138 I HA 0.112 4.279 4.170 -0.004 0.000 0.245 138 I C 0.983 176.861 176.117 -0.397 0.000 1.096 138 I CA 0.970 61.996 61.300 -0.457 0.000 1.408 138 I CB -1.145 36.499 38.000 -0.593 0.000 1.092 138 I HN 0.528 nan 8.210 nan 0.000 0.423 139 A N -0.622 121.919 122.820 -0.465 0.000 2.544 139 A HA 0.618 4.935 4.320 -0.004 0.000 0.291 139 A C -0.768 176.732 177.584 -0.141 0.000 1.055 139 A CA -0.441 51.424 52.037 -0.287 0.000 0.651 139 A CB 0.600 19.479 19.000 -0.202 0.000 1.296 139 A HN 0.026 nan 8.150 nan 0.000 0.431 140 T N 0.420 114.991 114.554 0.028 0.000 2.841 140 T HA 0.566 4.914 4.350 -0.004 0.000 0.283 140 T C -0.919 173.911 174.700 0.217 0.000 1.000 140 T CA -0.259 61.926 62.100 0.143 0.000 0.977 140 T CB 1.194 70.079 68.868 0.028 0.000 0.979 140 T HN 1.247 nan 8.240 nan 0.000 0.446 141 c N 4.442 123.193 118.600 0.252 0.000 2.379 141 c HA 0.656 5.224 4.570 -0.004 0.000 0.323 141 c C -0.673 173.433 174.090 0.027 0.000 1.262 141 c CA -0.702 55.652 56.329 0.043 0.000 1.581 141 c CB -0.202 42.160 42.510 -0.246 0.000 2.221 141 c HN 0.834 nan 8.230 nan 0.000 0.497 142 N N 2.895 121.593 118.700 -0.003 0.000 2.354 142 N HA 0.352 5.090 4.740 -0.004 0.000 0.287 142 N C -1.380 174.121 175.510 -0.015 0.000 1.016 142 N CA -0.047 53.004 53.050 0.002 0.000 0.871 142 N CB 2.101 40.592 38.487 0.007 0.000 1.299 142 N HN 0.674 nan 8.380 nan 0.000 0.482 143 S N 2.361 118.057 115.700 -0.008 0.000 2.653 143 S HA 0.389 4.857 4.470 -0.004 0.000 0.272 143 S C -0.402 174.192 174.600 -0.011 0.000 1.221 143 S CA -0.723 57.469 58.200 -0.015 0.000 1.149 143 S CB 0.249 63.447 63.200 -0.003 0.000 1.029 143 S HN 0.384 nan 8.310 nan 0.000 0.481 144 R N 2.775 123.262 120.500 -0.023 0.000 2.536 144 R HA 0.418 4.755 4.340 -0.004 0.000 0.279 144 R C 0.038 176.319 176.300 -0.032 0.000 1.001 144 R CA -0.721 55.368 56.100 -0.019 0.000 1.027 144 R CB 0.432 30.722 30.300 -0.017 0.000 1.096 144 R HN 0.692 nan 8.270 nan 0.000 0.502 145 N N -0.200 118.487 118.700 -0.023 0.000 2.714 145 N HA -0.159 4.578 4.740 -0.004 0.000 0.252 145 N C -0.382 175.104 175.510 -0.040 0.000 1.014 145 N CA 1.261 54.294 53.050 -0.028 0.000 0.735 145 N CB -0.995 37.473 38.487 -0.030 0.000 0.924 145 N HN 0.858 nan 8.380 nan 0.000 0.540 146 G N -0.468 108.312 108.800 -0.033 0.000 2.601 146 G HA2 0.650 4.608 3.960 -0.004 0.000 0.317 146 G HA3 0.650 4.608 3.960 -0.004 0.000 0.317 146 G C -0.372 174.520 174.900 -0.014 0.000 1.246 146 G CA -0.347 44.732 45.100 -0.035 0.000 1.012 146 G HN 0.300 nan 8.290 nan 0.000 0.494 147 N N -0.600 118.099 118.700 -0.001 0.000 2.666 147 N HA 0.393 5.131 4.740 -0.004 0.000 0.260 147 N C -2.868 172.628 175.510 -0.023 0.000 1.077 147 N CA -0.796 52.238 53.050 -0.027 0.000 1.026 147 N CB 2.611 41.055 38.487 -0.072 0.000 1.653 147 N HN 0.151 nan 8.380 nan 0.000 0.533 148 P HA 0.160 nan 4.420 nan 0.000 0.291 148 P C -0.847 176.485 177.300 0.053 0.000 1.287 148 P CA -0.326 62.770 63.100 -0.007 0.000 0.767 148 P CB 0.314 32.026 31.700 0.020 0.000 1.290 149 A N 0.310 123.163 122.820 0.055 0.000 2.492 149 A HA 0.332 4.649 4.320 -0.004 0.000 0.254 149 A C -1.991 175.661 177.584 0.113 0.000 1.091 149 A CA -0.645 51.433 52.037 0.069 0.000 0.768 149 A CB -1.586 17.449 19.000 0.059 0.000 1.028 149 A HN 0.347 nan 8.150 nan 0.000 0.498 150 P HA 0.323 nan 4.420 nan 0.000 0.273 150 P C -0.511 176.884 177.300 0.158 0.000 1.250 150 P CA -0.202 62.999 63.100 0.168 0.000 0.793 150 P CB 0.535 32.310 31.700 0.124 0.000 1.011 151 K N 0.917 121.439 120.400 0.204 0.000 2.378 151 K HA 0.559 4.877 4.320 -0.004 0.000 0.252 151 K C -0.708 176.028 176.600 0.227 0.000 0.931 151 K CA -0.619 55.786 56.287 0.197 0.000 0.794 151 K CB 1.595 34.217 32.500 0.202 0.000 1.181 151 K HN 0.364 nan 8.250 nan 0.000 0.425 152 I N 2.095 122.749 120.570 0.140 0.000 2.460 152 I HA 0.300 4.467 4.170 -0.004 0.000 0.298 152 I C 0.162 176.296 176.117 0.029 0.000 0.989 152 I CA -0.402 60.917 61.300 0.032 0.000 1.173 152 I CB 2.108 40.065 38.000 -0.073 0.000 1.338 152 I HN 0.692 nan 8.210 nan 0.000 0.456 153 T N 0.335 114.859 114.554 -0.051 0.000 2.916 153 T HA 0.590 4.938 4.350 -0.004 0.000 0.292 153 T C -1.250 173.181 174.700 -0.448 0.000 1.064 153 T CA -0.806 61.222 62.100 -0.120 0.000 1.011 153 T CB 1.469 70.349 68.868 0.019 0.000 1.152 153 T HN 0.426 nan 8.240 nan 0.000 0.510 154 W N 0.104 121.152 121.300 -0.419 0.000 2.761 154 W HA 0.689 5.347 4.660 -0.003 0.000 0.340 154 W C -1.396 174.663 176.519 -0.766 0.000 1.072 154 W CA -0.852 56.258 57.345 -0.390 0.000 1.215 154 W CB 1.653 31.030 29.460 -0.137 0.000 1.420 154 W HN 0.662 nan 8.180 nan 0.000 0.519 155 Y N 1.294 121.651 120.300 0.096 0.000 2.512 155 Y HA 0.570 5.120 4.550 -0.001 0.000 0.348 155 Y C -0.094 175.807 175.900 0.002 0.000 0.990 155 Y CA -1.555 56.531 58.100 -0.024 0.000 1.033 155 Y CB 2.115 40.431 38.460 -0.239 0.000 1.259 155 Y HN 0.216 nan 8.280 nan 0.000 0.461 156 R N 2.646 123.175 120.500 0.048 0.000 2.502 156 R HA 0.311 4.648 4.340 -0.004 0.000 0.300 156 R C -0.874 175.294 176.300 -0.220 0.000 0.984 156 R CA -0.459 55.453 56.100 -0.313 0.000 0.882 156 R CB 0.610 30.710 30.300 -0.332 0.000 1.180 156 R HN 0.973 nan 8.270 nan 0.000 0.444 157 N N 3.015 121.541 118.700 -0.290 0.000 2.727 157 N HA -0.221 4.516 4.740 -0.004 0.000 0.249 157 N C 0.680 176.165 175.510 -0.042 0.000 1.048 157 N CA 1.660 54.618 53.050 -0.154 0.000 0.714 157 N CB -1.049 37.354 38.487 -0.140 0.000 0.959 157 N HN 1.108 nan 8.380 nan 0.000 0.544 158 G N -0.983 107.834 108.800 0.028 0.000 2.267 158 G HA2 -0.377 3.581 3.960 -0.004 0.000 0.257 158 G HA3 -0.377 3.581 3.960 -0.004 0.000 0.257 158 G C -0.061 174.920 174.900 0.135 0.000 0.998 158 G CA 0.780 45.919 45.100 0.065 0.000 0.620 158 G HN 0.643 nan 8.290 nan 0.000 0.529 159 Q N 0.373 120.256 119.800 0.138 0.000 2.256 159 Q HA 0.576 4.914 4.340 -0.004 0.000 0.257 159 Q C 0.610 176.748 176.000 0.231 0.000 0.936 159 Q CA -0.914 54.986 55.803 0.161 0.000 0.903 159 Q CB 0.669 29.448 28.738 0.069 0.000 1.263 159 Q HN 0.362 nan 8.270 nan 0.000 0.440 160 R N 3.795 124.435 120.500 0.233 0.000 2.484 160 R HA 0.059 4.396 4.340 -0.004 0.000 0.293 160 R C -0.846 175.422 176.300 -0.054 0.000 1.023 160 R CA 0.059 56.135 56.100 -0.039 0.000 1.037 160 R CB 0.184 30.456 30.300 -0.048 0.000 0.951 160 R HN 0.651 nan 8.270 nan 0.000 0.418 161 L N 5.079 126.245 121.223 -0.096 0.000 2.342 161 L HA 0.110 4.447 4.340 -0.004 0.000 0.285 161 L C 0.440 177.300 176.870 -0.015 0.000 1.095 161 L CA 0.284 55.117 54.840 -0.012 0.000 0.843 161 L CB 0.877 42.959 42.059 0.038 0.000 1.201 161 L HN 0.596 nan 8.230 nan 0.000 0.445 162 E N 2.844 123.044 120.200 -0.000 0.000 2.261 162 E HA 0.070 4.418 4.350 -0.004 0.000 0.308 162 E C -0.338 176.281 176.600 0.030 0.000 1.400 162 E CA -0.334 56.071 56.400 0.009 0.000 1.542 162 E CB 0.242 29.947 29.700 0.008 0.000 1.369 162 E HN 0.437 nan 8.360 nan 0.000 0.493 163 V N -0.137 119.804 119.914 0.044 0.000 2.546 163 V HA 0.502 4.620 4.120 -0.004 0.000 0.284 163 V C -1.884 174.265 176.094 0.092 0.000 1.050 163 V CA -1.883 60.457 62.300 0.067 0.000 0.981 163 V CB 0.791 32.644 31.823 0.050 0.000 0.990 163 V HN 0.162 nan 8.190 nan 0.000 0.474 164 P HA 0.315 nan 4.420 nan 0.000 0.278 164 P C 0.705 178.091 177.300 0.143 0.000 1.266 164 P CA -0.201 62.956 63.100 0.097 0.000 0.807 164 P CB 1.812 33.550 31.700 0.063 0.000 1.094 165 V N -3.229 116.752 119.914 0.111 0.000 3.623 165 V HA 0.055 4.173 4.120 -0.004 0.000 0.271 165 V C 0.804 176.919 176.094 0.036 0.000 1.248 165 V CA 0.455 62.827 62.300 0.120 0.000 1.156 165 V CB -1.127 30.756 31.823 0.100 0.000 0.870 165 V HN 0.328 nan 8.190 nan 0.000 0.453 166 E N 2.108 122.308 120.200 -0.001 0.000 2.397 166 E HA 0.325 4.673 4.350 -0.004 0.000 0.254 166 E C 0.097 176.573 176.600 -0.206 0.000 1.231 166 E CA -0.253 56.101 56.400 -0.076 0.000 0.954 166 E CB 0.632 30.305 29.700 -0.043 0.000 1.024 166 E HN 0.637 nan 8.360 nan 0.000 0.481 167 M N 0.576 120.015 119.600 -0.269 0.000 2.277 167 M HA 0.484 4.961 4.480 -0.004 0.000 0.350 167 M C -0.410 175.735 176.300 -0.258 0.000 1.180 167 M CA -0.572 54.458 55.300 -0.451 0.000 1.103 167 M CB 0.559 32.927 32.600 -0.386 0.000 1.577 167 M HN 0.525 nan 8.290 nan 0.000 0.459 168 N N 1.326 119.880 118.700 -0.244 0.000 3.043 168 N HA 0.474 5.212 4.740 -0.004 0.000 0.243 168 N C -2.910 172.627 175.510 0.046 0.000 1.347 168 N CA -1.178 51.838 53.050 -0.056 0.000 0.896 168 N CB 1.188 39.676 38.487 0.001 0.000 1.501 168 N HN 0.264 nan 8.380 nan 0.000 0.504 169 P HA -0.002 nan 4.420 nan 0.000 0.223 169 P C 0.193 177.544 177.300 0.085 0.000 1.151 169 P CA 0.951 64.087 63.100 0.059 0.000 0.787 169 P CB 0.281 31.997 31.700 0.028 0.000 0.788 170 E N -0.948 119.306 120.200 0.090 0.000 2.244 170 E HA 0.285 4.632 4.350 -0.004 0.000 0.196 170 E C 1.102 177.748 176.600 0.077 0.000 0.939 170 E CA 0.659 57.102 56.400 0.071 0.000 0.884 170 E CB 0.378 30.109 29.700 0.052 0.000 0.850 170 E HN 0.152 nan 8.360 nan 0.000 0.481 171 G N 0.529 109.404 108.800 0.124 0.000 2.633 171 G HA2 0.447 4.405 3.960 -0.004 0.000 0.299 171 G HA3 0.447 4.405 3.960 -0.004 0.000 0.299 171 G C -1.671 173.341 174.900 0.186 0.000 1.501 171 G CA -0.608 44.539 45.100 0.078 0.000 0.887 171 G HN 0.098 nan 8.290 nan 0.000 0.561 172 Y N -1.242 119.070 120.300 0.022 0.000 2.779 172 Y HA 0.797 5.345 4.550 -0.003 0.000 0.340 172 Y C -0.886 175.050 175.900 0.060 0.000 1.252 172 Y CA -1.643 56.476 58.100 0.032 0.000 1.072 172 Y CB 1.110 39.580 38.460 0.018 0.000 1.343 172 Y HN 0.978 nan 8.280 nan 0.000 0.450 173 M N 1.150 120.900 119.600 0.251 0.000 2.550 173 M HA 0.853 5.331 4.480 -0.004 0.000 0.292 173 M C -1.235 175.271 176.300 0.343 0.000 1.221 173 M CA -0.649 54.760 55.300 0.182 0.000 0.873 173 M CB 2.650 35.366 32.600 0.193 0.000 1.727 173 M HN 0.882 nan 8.290 nan 0.000 0.459 174 T N -1.072 113.675 114.554 0.322 0.000 2.952 174 T HA 0.765 5.113 4.350 -0.004 0.000 0.286 174 T C -0.316 174.520 174.700 0.227 0.000 1.024 174 T CA -0.783 61.487 62.100 0.284 0.000 1.029 174 T CB 1.686 70.736 68.868 0.302 0.000 1.094 174 T HN 0.690 nan 8.240 nan 0.000 0.515 175 S N 0.179 115.982 115.700 0.171 0.000 2.614 175 S HA 0.577 5.045 4.470 -0.004 0.000 0.275 175 S C -1.059 173.606 174.600 0.108 0.000 1.161 175 S CA -0.829 57.455 58.200 0.140 0.000 0.969 175 S CB 1.349 64.623 63.200 0.123 0.000 1.059 175 S HN 0.790 nan 8.310 nan 0.000 0.482 176 R N 2.387 122.945 120.500 0.097 0.000 2.451 176 R HA 0.488 4.826 4.340 -0.004 0.000 0.307 176 R C -1.307 175.030 176.300 0.062 0.000 0.965 176 R CA -0.301 55.843 56.100 0.074 0.000 0.865 176 R CB 1.042 31.385 30.300 0.072 0.000 1.174 176 R HN 0.544 nan 8.270 nan 0.000 0.455 177 T N 3.904 118.490 114.554 0.052 0.000 2.743 177 T HA 0.284 4.632 4.350 -0.004 0.000 0.292 177 T C -0.389 174.331 174.700 0.034 0.000 0.972 177 T CA -0.412 61.714 62.100 0.044 0.000 0.967 177 T CB 1.383 70.276 68.868 0.043 0.000 0.926 177 T HN 0.215 nan 8.240 nan 0.000 0.459 178 V N 4.292 124.223 119.914 0.029 0.000 2.427 178 V HA 0.446 4.563 4.120 -0.004 0.000 0.286 178 V C 0.498 176.601 176.094 0.015 0.000 1.034 178 V CA -0.958 61.354 62.300 0.021 0.000 0.893 178 V CB 1.458 33.293 31.823 0.019 0.000 0.982 178 V HN 0.708 nan 8.190 nan 0.000 0.452 179 R N 4.020 124.527 120.500 0.012 0.000 2.205 179 R HA 0.241 4.579 4.340 -0.004 0.000 0.342 179 R C 0.043 176.346 176.300 0.004 0.000 1.058 179 R CA -0.502 55.602 56.100 0.007 0.000 0.904 179 R CB 0.399 30.702 30.300 0.005 0.000 1.089 179 R HN 0.701 nan 8.270 nan 0.000 0.471 180 E N 2.486 122.687 120.200 0.002 0.000 2.422 180 E HA -0.055 4.292 4.350 -0.004 0.000 0.260 180 E C 0.949 177.548 176.600 -0.001 0.000 1.108 180 E CA 0.486 56.886 56.400 -0.000 0.000 0.943 180 E CB 0.611 30.309 29.700 -0.003 0.000 0.961 180 E HN 0.744 nan 8.360 nan 0.000 0.443 181 A N 1.891 124.710 122.820 -0.001 0.000 1.978 181 A HA -0.222 4.096 4.320 -0.004 0.000 0.220 181 A C 2.127 179.709 177.584 -0.003 0.000 1.170 181 A CA 2.191 54.228 52.037 -0.001 0.000 0.636 181 A CB -0.631 18.368 19.000 -0.001 0.000 0.810 181 A HN 0.601 nan 8.150 nan 0.000 0.448 182 S N -2.083 113.614 115.700 -0.005 0.000 2.447 182 S HA 0.265 4.733 4.470 -0.004 0.000 0.233 182 S C 1.648 176.244 174.600 -0.008 0.000 1.006 182 S CA 1.431 59.627 58.200 -0.007 0.000 0.957 182 S CB -0.340 62.854 63.200 -0.010 0.000 0.773 182 S HN 1.910 nan 8.310 nan 0.000 0.507 183 G N 0.716 109.511 108.800 -0.007 0.000 2.284 183 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.216 183 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.216 183 G C 0.047 174.939 174.900 -0.013 0.000 1.009 183 G CA -0.080 45.014 45.100 -0.010 0.000 0.625 183 G HN 0.507 nan 8.290 nan 0.000 0.501 184 L N 0.988 122.203 121.223 -0.014 0.000 2.482 184 L HA 0.514 4.852 4.340 -0.004 0.000 0.273 184 L C 0.680 177.545 176.870 -0.009 0.000 1.228 184 L CA -0.016 54.815 54.840 -0.016 0.000 0.827 184 L CB 0.441 42.489 42.059 -0.018 0.000 1.099 184 L HN 0.166 nan 8.230 nan 0.000 0.494 185 L N 1.214 122.434 121.223 -0.006 0.000 2.356 185 L HA 0.407 4.744 4.340 -0.004 0.000 0.277 185 L C -0.409 176.466 176.870 0.008 0.000 0.996 185 L CA -0.091 54.752 54.840 0.004 0.000 0.822 185 L CB 1.831 43.896 42.059 0.010 0.000 1.256 185 L HN 0.529 nan 8.230 nan 0.000 0.413 186 S N 3.186 118.894 115.700 0.012 0.000 2.501 186 S HA 0.689 5.157 4.470 -0.004 0.000 0.301 186 S C -0.872 173.744 174.600 0.027 0.000 1.096 186 S CA -0.477 57.731 58.200 0.013 0.000 1.063 186 S CB 2.072 65.277 63.200 0.009 0.000 1.042 186 S HN 0.358 nan 8.310 nan 0.000 0.494 187 L N 2.913 124.154 121.223 0.031 0.000 2.346 187 L HA 0.689 5.026 4.340 -0.004 0.000 0.276 187 L C -0.683 176.217 176.870 0.049 0.000 1.006 187 L CA 0.225 55.093 54.840 0.047 0.000 0.817 187 L CB 1.904 43.997 42.059 0.057 0.000 1.272 187 L HN 0.609 nan 8.230 nan 0.000 0.421 188 T N 2.960 117.555 114.554 0.068 0.000 2.840 188 T HA 0.518 4.865 4.350 -0.004 0.000 0.287 188 T C -0.970 173.808 174.700 0.130 0.000 0.991 188 T CA -0.487 61.664 62.100 0.084 0.000 0.964 188 T CB 1.294 70.206 68.868 0.073 0.000 0.954 188 T HN 0.581 nan 8.240 nan 0.000 0.438 189 S N 2.461 118.267 115.700 0.177 0.000 2.532 189 S HA 0.697 5.164 4.470 -0.004 0.000 0.299 189 S C -0.579 174.244 174.600 0.373 0.000 1.105 189 S CA -0.492 57.882 58.200 0.289 0.000 1.018 189 S CB 1.061 64.479 63.200 0.364 0.000 1.021 189 S HN 0.603 nan 8.310 nan 0.000 0.483 190 T N 4.663 119.364 114.554 0.245 0.000 2.823 190 T HA 0.498 4.846 4.350 -0.004 0.000 0.279 190 T C -0.790 173.729 174.700 -0.302 0.000 0.998 190 T CA -0.429 61.667 62.100 -0.008 0.000 0.994 190 T CB 1.158 69.961 68.868 -0.107 0.000 0.960 190 T HN 0.594 nan 8.240 nan 0.000 0.448 191 L N 3.965 124.678 121.223 -0.850 0.000 2.289 191 L HA 0.602 4.939 4.340 -0.004 0.000 0.285 191 L C -1.693 174.544 176.870 -1.055 0.000 1.049 191 L CA -0.375 53.787 54.840 -1.129 0.000 0.804 191 L CB 0.289 41.190 42.059 -1.930 0.000 1.195 191 L HN 0.592 nan 8.230 nan 0.000 0.428 192 Y N 5.499 125.374 120.300 -0.709 0.000 2.376 192 Y HA 0.738 5.286 4.550 -0.003 0.000 0.340 192 Y C -0.650 174.959 175.900 -0.485 0.000 0.965 192 Y CA -0.574 57.134 58.100 -0.653 0.000 1.078 192 Y CB 1.803 39.618 38.460 -1.074 0.000 1.193 192 Y HN 0.451 nan 8.280 nan 0.000 0.452 193 L N 3.153 124.263 121.223 -0.189 0.000 2.513 193 L HA 0.492 4.829 4.340 -0.004 0.000 0.261 193 L C -0.544 176.299 176.870 -0.045 0.000 0.945 193 L CA -0.958 53.819 54.840 -0.106 0.000 0.848 193 L CB 2.535 44.521 42.059 -0.122 0.000 1.334 193 L HN 0.542 nan 8.230 nan 0.000 0.407 194 R N 2.493 122.993 120.500 -0.000 0.000 2.442 194 R HA 0.463 4.800 4.340 -0.004 0.000 0.291 194 R C -1.193 175.116 176.300 0.015 0.000 1.069 194 R CA -0.193 55.915 56.100 0.013 0.000 1.022 194 R CB 0.483 30.799 30.300 0.028 0.000 0.976 194 R HN 0.513 nan 8.270 nan 0.000 0.443 195 L N 5.019 126.250 121.223 0.014 0.000 2.322 195 L HA 0.524 4.862 4.340 -0.004 0.000 0.279 195 L C 0.495 177.388 176.870 0.039 0.000 1.036 195 L CA -0.683 54.175 54.840 0.029 0.000 0.807 195 L CB 1.723 43.791 42.059 0.015 0.000 1.226 195 L HN 0.649 nan 8.230 nan 0.000 0.433 196 R N 0.876 121.408 120.500 0.054 0.000 2.960 196 R HA 0.336 4.674 4.340 -0.004 0.000 0.249 196 R C 0.685 177.022 176.300 0.061 0.000 1.192 196 R CA -0.970 55.160 56.100 0.051 0.000 1.035 196 R CB 1.374 31.702 30.300 0.046 0.000 1.234 196 R HN 0.394 nan 8.270 nan 0.000 0.493 197 K N 1.068 121.503 120.400 0.058 0.000 2.020 197 K HA -0.205 4.113 4.320 -0.004 0.000 0.212 197 K C 0.945 177.586 176.600 0.067 0.000 1.050 197 K CA 1.986 58.312 56.287 0.065 0.000 0.929 197 K CB -0.241 32.291 32.500 0.054 0.000 0.714 197 K HN 0.496 nan 8.250 nan 0.000 0.443 198 D N 1.317 121.750 120.400 0.055 0.000 2.190 198 D HA -0.176 4.462 4.640 -0.004 0.000 0.200 198 D C 1.409 177.746 176.300 0.062 0.000 0.992 198 D CA 1.010 55.039 54.000 0.048 0.000 0.854 198 D CB -0.216 40.603 40.800 0.033 0.000 0.936 198 D HN 0.318 nan 8.370 nan 0.000 0.462 199 D N 0.307 120.759 120.400 0.087 0.000 2.309 199 D HA -0.150 4.487 4.640 -0.004 0.000 0.212 199 D C 1.994 178.394 176.300 0.166 0.000 0.968 199 D CA 0.256 54.340 54.000 0.140 0.000 0.882 199 D CB -0.101 40.808 40.800 0.181 0.000 0.918 199 D HN 0.312 nan 8.370 nan 0.000 0.503 200 R N 1.030 121.609 120.500 0.131 0.000 2.105 200 R HA -0.145 4.193 4.340 -0.004 0.000 0.239 200 R C 0.852 177.241 176.300 0.149 0.000 1.135 200 R CA 1.397 57.581 56.100 0.140 0.000 0.967 200 R CB 0.154 30.530 30.300 0.126 0.000 0.861 200 R HN 0.046 nan 8.270 nan 0.000 0.442 201 D N -0.144 120.329 120.400 0.121 0.000 2.360 201 D HA 0.109 4.747 4.640 -0.004 0.000 0.210 201 D C -0.006 176.384 176.300 0.150 0.000 1.047 201 D CA 0.342 54.415 54.000 0.121 0.000 0.854 201 D CB 0.544 41.383 40.800 0.065 0.000 0.936 201 D HN 0.291 nan 8.370 nan 0.000 0.514 202 A N 1.223 124.092 122.820 0.083 0.000 2.407 202 A HA 0.385 4.703 4.320 -0.004 0.000 0.248 202 A C 0.670 178.085 177.584 -0.281 0.000 1.082 202 A CA -0.222 51.729 52.037 -0.144 0.000 0.785 202 A CB 0.427 19.245 19.000 -0.303 0.000 1.020 202 A HN 0.112 nan 8.150 nan 0.000 0.489 203 S N 0.634 116.003 115.700 -0.551 0.000 2.537 203 S HA 0.869 5.337 4.470 -0.004 0.000 0.301 203 S C -0.713 173.392 174.600 -0.826 0.000 1.092 203 S CA -0.515 57.236 58.200 -0.749 0.000 1.048 203 S CB 0.812 63.649 63.200 -0.606 0.000 1.053 203 S HN 0.470 nan 8.310 nan 0.000 0.501 204 F N 1.255 120.811 119.950 -0.657 0.000 2.603 204 F HA 0.691 5.215 4.527 -0.004 0.000 0.317 204 F C 0.414 175.993 175.800 -0.369 0.000 1.066 204 F CA -0.564 57.102 58.000 -0.557 0.000 0.941 204 F CB 2.179 40.638 39.000 -0.901 0.000 1.291 204 F HN 0.967 nan 8.300 nan 0.000 0.472 205 H N -0.744 118.430 119.070 0.172 0.000 2.950 205 H HA 0.593 5.148 4.556 -0.001 0.000 0.307 205 H C -1.744 173.771 175.328 0.313 0.000 1.403 205 H CA -1.394 54.809 56.048 0.258 0.000 1.145 205 H CB 1.043 30.861 29.762 0.095 0.000 1.844 205 H HN 0.948 nan 8.280 nan 0.000 0.515 206 c N 1.198 119.775 118.600 -0.038 0.000 2.913 206 c HA 1.045 5.612 4.570 -0.004 0.000 0.322 206 c C -0.342 173.659 174.090 -0.150 0.000 1.292 206 c CA 0.021 56.089 56.329 -0.434 0.000 1.649 206 c CB 0.942 42.705 42.510 -1.246 0.000 2.139 206 c HN 1.141 nan 8.230 nan 0.000 0.475 207 A N 0.525 123.251 122.820 -0.157 0.000 2.486 207 A HA 0.903 5.221 4.320 -0.004 0.000 0.300 207 A C -0.536 176.902 177.584 -0.244 0.000 1.048 207 A CA 0.147 52.117 52.037 -0.113 0.000 0.696 207 A CB 1.093 20.074 19.000 -0.032 0.000 1.278 207 A HN 2.380 nan 8.150 nan 0.000 0.405 208 A N 2.113 124.808 122.820 -0.209 0.000 2.305 208 A HA 0.728 5.046 4.320 -0.004 0.000 0.322 208 A C -0.535 176.935 177.584 -0.190 0.000 1.187 208 A CA -0.499 51.467 52.037 -0.119 0.000 0.825 208 A CB 0.385 19.397 19.000 0.020 0.000 1.164 208 A HN 0.832 nan 8.150 nan 0.000 0.498 209 H N 1.829 120.997 119.070 0.163 0.000 2.481 209 H HA 0.481 5.035 4.556 -0.003 0.000 0.333 209 H C -1.426 174.039 175.328 0.228 0.000 1.066 209 H CA 0.070 56.195 56.048 0.129 0.000 1.209 209 H CB 1.265 31.078 29.762 0.084 0.000 1.445 209 H HN 0.734 nan 8.280 nan 0.000 0.488 210 Y N -0.669 119.768 120.300 0.228 0.000 2.512 210 Y HA 0.525 5.072 4.550 -0.006 0.000 0.348 210 Y C -0.269 175.685 175.900 0.091 0.000 0.990 210 Y CA -1.233 56.964 58.100 0.161 0.000 1.033 210 Y CB 0.847 39.367 38.460 0.100 0.000 1.259 210 Y HN 0.312 nan 8.280 nan 0.000 0.461 211 S N 2.674 118.440 115.700 0.110 0.000 2.592 211 S HA 0.627 5.095 4.470 -0.004 0.000 0.271 211 S C -0.432 174.167 174.600 -0.002 0.000 1.326 211 S CA -0.527 57.566 58.200 -0.180 0.000 1.024 211 S CB 0.447 63.689 63.200 0.069 0.000 0.921 211 S HN 0.607 nan 8.310 nan 0.000 0.527 212 L N 1.682 122.659 121.223 -0.409 0.000 2.277 212 L HA 0.535 4.873 4.340 -0.004 0.000 0.254 212 L C -2.520 173.636 176.870 -1.190 0.000 1.044 212 L CA -2.800 51.685 54.840 -0.591 0.000 0.842 212 L CB 1.958 43.862 42.059 -0.258 0.000 1.422 212 L HN 0.356 nan 8.230 nan 0.000 0.422 213 P HA 0.040 nan 4.420 nan 0.000 0.270 213 P C -0.618 176.450 177.300 -0.387 0.000 1.227 213 P CA 0.171 62.808 63.100 -0.771 0.000 0.788 213 P CB 0.257 31.745 31.700 -0.354 0.000 0.926 214 E N 0.200 120.264 120.200 -0.226 0.000 2.722 214 E HA -0.283 4.065 4.350 -0.004 0.000 0.265 214 E C 0.853 177.389 176.600 -0.107 0.000 1.081 214 E CA 0.590 56.922 56.400 -0.114 0.000 0.781 214 E CB -2.290 27.360 29.700 -0.082 0.000 1.372 214 E HN 0.937 nan 8.360 nan 0.000 0.423 215 G N 0.211 108.920 108.800 -0.152 0.000 2.148 215 G HA2 -0.393 3.564 3.960 -0.004 0.000 0.254 215 G HA3 -0.393 3.564 3.960 -0.004 0.000 0.254 215 G C 0.359 175.211 174.900 -0.080 0.000 0.981 215 G CA 0.705 45.753 45.100 -0.087 0.000 0.670 215 G HN 0.300 nan 8.290 nan 0.000 0.528 216 R N -0.619 119.782 120.500 -0.165 0.000 2.726 216 R HA 0.594 4.932 4.340 -0.004 0.000 0.272 216 R C -0.046 176.124 176.300 -0.217 0.000 1.097 216 R CA -0.128 55.908 56.100 -0.107 0.000 1.198 216 R CB 0.364 30.593 30.300 -0.119 0.000 1.114 216 R HN 0.496 nan 8.270 nan 0.000 0.550 217 H N -1.865 117.123 119.070 -0.138 0.000 2.865 217 H HA 0.527 5.080 4.556 -0.005 0.000 0.372 217 H C -0.149 174.989 175.328 -0.318 0.000 1.173 217 H CA -0.359 55.568 56.048 -0.202 0.000 1.147 217 H CB 2.178 31.855 29.762 -0.142 0.000 1.805 217 H HN 0.761 nan 8.280 nan 0.000 0.553 218 G N 0.151 108.597 108.800 -0.590 0.000 2.714 218 G HA2 0.629 4.586 3.960 -0.004 0.000 0.292 218 G HA3 0.629 4.586 3.960 -0.004 0.000 0.292 218 G C -1.382 172.998 174.900 -0.867 0.000 1.308 218 G CA -0.762 43.774 45.100 -0.940 0.000 0.964 218 G HN 0.512 nan 8.290 nan 0.000 0.484 219 R N 0.347 120.638 120.500 -0.347 0.000 2.523 219 R HA 0.300 4.638 4.340 -0.004 0.000 0.278 219 R C -1.846 174.509 176.300 0.092 0.000 1.150 219 R CA -0.549 55.497 56.100 -0.089 0.000 0.987 219 R CB 1.336 31.594 30.300 -0.069 0.000 1.232 219 R HN 0.414 nan 8.270 nan 0.000 0.424 220 L N 4.166 125.472 121.223 0.139 0.000 2.324 220 L HA 0.380 4.717 4.340 -0.004 0.000 0.274 220 L C -0.797 176.077 176.870 0.007 0.000 1.012 220 L CA -0.791 54.104 54.840 0.091 0.000 0.859 220 L CB 1.727 43.852 42.059 0.109 0.000 1.224 220 L HN 0.507 nan 8.230 nan 0.000 0.429 221 D N 1.260 121.662 120.400 0.003 0.000 2.302 221 D HA 0.259 4.896 4.640 -0.004 0.000 0.248 221 D C 0.346 176.674 176.300 0.047 0.000 1.094 221 D CA 0.121 54.142 54.000 0.034 0.000 0.897 221 D CB 1.297 42.100 40.800 0.006 0.000 1.200 221 D HN 0.463 nan 8.370 nan 0.000 0.429 222 S N 1.764 117.524 115.700 0.099 0.000 2.655 222 S HA 0.551 5.019 4.470 -0.004 0.000 0.265 222 S C -2.409 172.252 174.600 0.101 0.000 1.240 222 S CA -1.251 57.001 58.200 0.087 0.000 0.986 222 S CB 0.716 63.972 63.200 0.093 0.000 0.985 222 S HN 0.100 nan 8.310 nan 0.000 0.562 223 P HA 0.229 nan 4.420 nan 0.000 0.270 223 P C -0.460 176.951 177.300 0.185 0.000 1.223 223 P CA -0.147 63.010 63.100 0.095 0.000 0.785 223 P CB 0.107 31.869 31.700 0.103 0.000 0.923 224 T N 2.236 116.852 114.554 0.103 0.000 2.909 224 T HA 0.543 4.891 4.350 -0.004 0.000 0.289 224 T C -0.133 174.684 174.700 0.194 0.000 1.005 224 T CA 0.114 62.271 62.100 0.096 0.000 1.084 224 T CB -0.215 68.613 68.868 -0.067 0.000 0.975 224 T HN 0.311 nan 8.240 nan 0.000 0.509 225 F N -0.008 120.003 119.950 0.103 0.000 2.629 225 F HA 0.645 5.169 4.527 -0.005 0.000 0.316 225 F C -0.417 175.384 175.800 0.000 0.000 1.081 225 F CA -1.272 56.790 58.000 0.105 0.000 0.954 225 F CB 1.263 40.346 39.000 0.139 0.000 1.337 225 F HN 0.454 nan 8.300 nan 0.000 0.474 226 H N 1.454 120.725 119.070 0.336 0.000 2.595 226 H HA 0.530 5.083 4.556 -0.005 0.000 0.346 226 H C -0.588 174.979 175.328 0.398 0.000 1.181 226 H CA -0.767 55.448 56.048 0.278 0.000 1.242 226 H CB 2.346 32.208 29.762 0.167 0.000 1.652 226 H HN 0.497 nan 8.280 nan 0.000 0.548 227 L N 1.399 122.873 121.223 0.418 0.000 2.397 227 L HA 0.142 4.480 4.340 -0.004 0.000 0.271 227 L C 0.435 177.410 176.870 0.175 0.000 1.148 227 L CA -0.104 54.900 54.840 0.274 0.000 0.825 227 L CB 0.586 42.756 42.059 0.184 0.000 1.117 227 L HN 0.495 nan 8.230 nan 0.000 0.456 228 T N 4.767 119.379 114.554 0.096 0.000 2.733 228 T HA 0.513 4.861 4.350 -0.004 0.000 0.294 228 T C 0.027 174.647 174.700 -0.134 0.000 0.956 228 T CA -0.384 61.707 62.100 -0.014 0.000 0.987 228 T CB 0.393 69.256 68.868 -0.009 0.000 0.920 228 T HN 0.264 nan 8.240 nan 0.000 0.470 229 L N 3.611 124.704 121.223 -0.216 0.000 2.334 229 L HA 0.627 4.965 4.340 -0.004 0.000 0.272 229 L C -0.184 176.300 176.870 -0.644 0.000 1.020 229 L CA -1.110 53.532 54.840 -0.330 0.000 0.812 229 L CB 1.139 43.031 42.059 -0.278 0.000 1.264 229 L HN 0.651 nan 8.230 nan 0.000 0.439 230 H N -0.081 118.750 119.070 -0.398 0.000 2.622 230 H HA 0.604 5.158 4.556 -0.004 0.000 0.363 230 H C -1.308 173.707 175.328 -0.521 0.000 1.151 230 H CA -0.457 55.418 56.048 -0.289 0.000 1.184 230 H CB 1.657 31.345 29.762 -0.124 0.000 1.643 230 H HN 0.299 nan 8.280 nan 0.000 0.531 231 Y N 0.000 120.370 120.300 0.116 0.000 2.660 231 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 231 Y CA 0.000 58.140 58.100 0.067 0.000 1.940 231 Y CB 0.000 38.481 38.460 0.036 0.000 1.050 231 Y HN 0.000 nan 8.280 nan 0.000 0.758