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 1g0u_1_N DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKD GVILGADSRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYKNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.728 174.700 0.046 0.000 1.109 1 T CA 0.000 62.125 62.100 0.041 0.000 1.349 1 T CB 0.000 68.889 68.868 0.034 0.000 0.612 2 S N 2.856 118.583 115.700 0.045 0.000 2.647 2 S HA 0.843 5.313 4.470 -0.000 0.000 0.300 2 S C -0.492 174.130 174.600 0.036 0.000 1.129 2 S CA -0.822 57.405 58.200 0.046 0.000 1.029 2 S CB 0.607 63.841 63.200 0.057 0.000 1.007 2 S HN 0.753 nan 8.310 nan 0.000 0.484 3 I N 0.796 121.385 120.570 0.031 0.000 2.827 3 I HA 0.811 4.981 4.170 -0.000 0.000 0.298 3 I C -1.057 175.080 176.117 0.034 0.000 1.235 3 I CA -1.226 60.094 61.300 0.034 0.000 1.021 3 I CB 2.201 40.222 38.000 0.035 0.000 1.259 3 I HN 0.751 nan 8.210 nan 0.000 0.427 4 M N 3.555 123.188 119.600 0.056 0.000 2.603 4 M HA 0.921 5.401 4.480 -0.000 0.000 0.275 4 M C -2.049 174.319 176.300 0.114 0.000 1.226 4 M CA -0.641 54.710 55.300 0.085 0.000 0.870 4 M CB 2.366 35.041 32.600 0.125 0.000 1.716 4 M HN 0.857 nan 8.290 nan 0.000 0.482 5 A N 1.681 124.584 122.820 0.139 0.000 2.398 5 A HA 0.809 5.129 4.320 -0.000 0.000 0.301 5 A C -1.426 176.287 177.584 0.215 0.000 1.041 5 A CA -0.703 51.425 52.037 0.151 0.000 0.711 5 A CB 1.865 20.933 19.000 0.113 0.000 1.240 5 A HN 0.757 nan 8.150 nan 0.000 0.420 6 V N 1.820 121.886 119.914 0.254 0.000 2.588 6 V HA 0.686 4.806 4.120 -0.000 0.000 0.304 6 V C 0.421 176.713 176.094 0.329 0.000 1.042 6 V CA -0.332 62.158 62.300 0.317 0.000 0.877 6 V CB 1.852 33.877 31.823 0.336 0.000 0.996 6 V HN 1.074 nan 8.190 nan 0.000 0.425 7 T N 2.153 116.900 114.554 0.322 0.000 2.845 7 T HA 0.796 5.146 4.350 -0.000 0.000 0.288 7 T C -0.528 174.386 174.700 0.356 0.000 0.980 7 T CA -0.356 61.913 62.100 0.281 0.000 1.071 7 T CB 1.086 70.051 68.868 0.163 0.000 0.941 7 T HN 0.632 nan 8.240 nan 0.000 0.487 8 F N 0.354 120.341 119.950 0.062 0.000 2.876 8 F HA 0.656 5.183 4.527 -0.000 0.000 0.358 8 F C 1.510 177.317 175.800 0.011 0.000 1.209 8 F CA -1.609 56.394 58.000 0.004 0.000 1.051 8 F CB 1.086 40.068 39.000 -0.030 0.000 1.474 8 F HN 0.608 nan 8.300 nan 0.000 0.521 9 K N 0.001 120.466 120.400 0.108 0.000 1.991 9 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 9 K C 0.978 177.423 176.600 -0.258 0.000 1.049 9 K CA 2.490 58.758 56.287 -0.033 0.000 0.932 9 K CB -0.540 32.006 32.500 0.078 0.000 0.717 9 K HN 0.698 nan 8.250 nan 0.000 0.441 10 D N -0.676 119.441 120.400 -0.471 0.000 2.363 10 D HA 0.086 4.726 4.640 -0.000 0.000 0.226 10 D C 0.884 176.696 176.300 -0.814 0.000 1.020 10 D CA 0.960 54.654 54.000 -0.509 0.000 0.892 10 D CB 0.967 41.675 40.800 -0.154 0.000 0.900 10 D HN 0.543 nan 8.370 nan 0.000 0.531 11 G N -1.130 106.906 108.800 -1.273 0.000 2.341 11 G HA2 0.186 4.146 3.960 -0.000 0.000 0.059 11 G HA3 0.186 4.146 3.960 -0.000 0.000 0.059 11 G C -1.416 173.196 174.900 -0.480 0.000 0.897 11 G CA 0.077 44.807 45.100 -0.616 0.000 1.142 11 G HN 0.249 nan 8.290 nan 0.000 0.433 12 V N 0.596 120.473 119.914 -0.061 0.000 3.147 12 V HA 0.729 4.849 4.120 -0.000 0.000 0.299 12 V C -1.532 174.789 176.094 0.377 0.000 1.302 12 V CA -0.794 61.685 62.300 0.298 0.000 1.015 12 V CB 1.900 33.834 31.823 0.185 0.000 1.086 12 V HN 0.807 nan 8.190 nan 0.000 0.437 13 I N 5.218 125.974 120.570 0.309 0.000 2.608 13 I HA 0.555 4.725 4.170 -0.000 0.000 0.295 13 I C -1.445 174.738 176.117 0.109 0.000 1.049 13 I CA -0.879 60.508 61.300 0.146 0.000 1.063 13 I CB 2.055 40.089 38.000 0.057 0.000 1.248 13 I HN 0.365 nan 8.210 nan 0.000 0.424 14 L N 4.111 125.361 121.223 0.045 0.000 2.362 14 L HA 0.817 5.157 4.340 -0.000 0.000 0.275 14 L C 0.195 177.084 176.870 0.033 0.000 0.998 14 L CA -0.002 54.872 54.840 0.058 0.000 0.820 14 L CB 1.918 44.012 42.059 0.059 0.000 1.270 14 L HN 0.716 nan 8.230 nan 0.000 0.415 15 G N 1.297 110.128 108.800 0.052 0.000 2.574 15 G HA2 0.924 4.884 3.960 -0.000 0.000 0.299 15 G HA3 0.924 4.884 3.960 -0.000 0.000 0.299 15 G C -1.809 173.115 174.900 0.039 0.000 1.298 15 G CA -0.280 44.839 45.100 0.033 0.000 0.952 15 G HN 0.843 nan 8.290 nan 0.000 0.477 16 A N 0.786 123.624 122.820 0.030 0.000 2.597 16 A HA 0.669 4.989 4.320 -0.000 0.000 0.292 16 A C -0.354 177.244 177.584 0.023 0.000 1.057 16 A CA -0.363 51.694 52.037 0.033 0.000 0.674 16 A CB 1.090 20.118 19.000 0.047 0.000 1.278 16 A HN 0.910 nan 8.150 nan 0.000 0.416 17 D N 0.140 120.554 120.400 0.022 0.000 2.249 17 D HA 0.338 4.978 4.640 -0.000 0.000 0.269 17 D C 0.579 176.888 176.300 0.016 0.000 1.220 17 D CA 0.615 54.623 54.000 0.014 0.000 1.016 17 D CB 0.483 41.292 40.800 0.016 0.000 1.133 17 D HN 1.119 nan 8.370 nan 0.000 0.533 18 S N -2.072 113.633 115.700 0.009 0.000 2.828 18 S HA 0.211 4.681 4.470 -0.000 0.000 0.240 18 S C -0.162 174.437 174.600 -0.002 0.000 0.912 18 S CA -0.900 57.306 58.200 0.009 0.000 1.100 18 S CB -0.034 63.169 63.200 0.006 0.000 1.271 18 S HN 0.578 nan 8.310 nan 0.000 0.476 19 R N 1.652 122.152 120.500 -0.001 0.000 2.480 19 R HA 0.613 4.952 4.340 -0.000 0.000 0.306 19 R C -1.270 175.024 176.300 -0.009 0.000 0.958 19 R CA -0.110 55.981 56.100 -0.015 0.000 0.861 19 R CB 1.415 31.707 30.300 -0.014 0.000 1.171 19 R HN 0.414 nan 8.270 nan 0.000 0.445 20 T N 0.805 115.345 114.554 -0.024 0.000 2.809 20 T HA 0.385 4.735 4.350 -0.000 0.000 0.284 20 T C -0.137 174.541 174.700 -0.036 0.000 0.992 20 T CA -0.813 61.279 62.100 -0.013 0.000 0.957 20 T CB 1.576 70.444 68.868 -0.001 0.000 0.942 20 T HN 0.580 nan 8.240 nan 0.000 0.439 21 T N -0.582 113.964 114.554 -0.014 0.000 2.918 21 T HA 0.709 5.059 4.350 -0.000 0.000 0.286 21 T C -0.037 174.681 174.700 0.030 0.000 1.026 21 T CA -0.943 61.150 62.100 -0.011 0.000 1.031 21 T CB 1.495 70.367 68.868 0.006 0.000 1.046 21 T HN 0.696 nan 8.240 nan 0.000 0.479 22 T N -0.279 114.315 114.554 0.067 0.000 3.241 22 T HA 0.671 5.021 4.350 -0.000 0.000 0.387 22 T C 0.950 175.715 174.700 0.109 0.000 1.451 22 T CA -0.216 61.941 62.100 0.094 0.000 1.363 22 T CB 0.146 69.092 68.868 0.130 0.000 1.074 22 T HN 1.608 nan 8.240 nan 0.000 0.598 23 G N 2.527 111.374 108.800 0.078 0.000 2.554 23 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.253 23 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.253 23 G C 0.805 175.754 174.900 0.081 0.000 1.172 23 G CA -0.108 45.038 45.100 0.076 0.000 0.950 23 G HN 1.434 nan 8.290 nan 0.000 0.557 24 A N -0.901 121.978 122.820 0.100 0.000 2.348 24 A HA 0.621 4.941 4.320 -0.000 0.000 0.224 24 A C 0.528 178.192 177.584 0.134 0.000 1.227 24 A CA 0.973 53.067 52.037 0.094 0.000 0.885 24 A CB 0.032 19.079 19.000 0.080 0.000 0.933 24 A HN 1.512 nan 8.150 nan 0.000 0.506 25 Y N 0.377 120.688 120.300 0.018 0.000 2.304 25 Y HA 0.533 5.083 4.550 -0.000 0.000 0.328 25 Y C -0.177 175.734 175.900 0.018 0.000 1.123 25 Y CA -1.329 56.781 58.100 0.016 0.000 1.218 25 Y CB 0.496 38.965 38.460 0.014 0.000 1.207 25 Y HN 0.128 nan 8.280 nan 0.000 0.495 26 I N 7.449 127.615 120.570 -0.674 0.000 2.282 26 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 26 I C 1.048 176.664 176.117 -0.835 0.000 1.090 26 I CA -0.048 60.938 61.300 -0.524 0.000 1.231 26 I CB 0.700 38.519 38.000 -0.303 0.000 1.434 26 I HN 0.903 nan 8.210 nan 0.000 0.487 27 A N 5.330 127.840 122.820 -0.516 0.000 1.877 27 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 27 A C 1.086 178.573 177.584 -0.162 0.000 1.186 27 A CA 1.552 53.431 52.037 -0.263 0.000 0.620 27 A CB -0.136 18.849 19.000 -0.025 0.000 0.822 27 A HN 0.650 nan 8.150 nan 0.000 0.443 28 N N -1.474 117.148 118.700 -0.130 0.000 2.371 28 N HA 0.289 5.029 4.740 -0.000 0.000 0.291 28 N C 0.145 175.610 175.510 -0.076 0.000 1.053 28 N CA -0.476 52.530 53.050 -0.073 0.000 0.870 28 N CB 1.419 39.890 38.487 -0.026 0.000 1.503 28 N HN 0.346 nan 8.380 nan 0.000 0.485 29 R N 1.186 121.646 120.500 -0.066 0.000 2.397 29 R HA 0.231 4.571 4.340 -0.000 0.000 0.241 29 R C 0.133 176.417 176.300 -0.027 0.000 0.914 29 R CA 0.187 56.255 56.100 -0.053 0.000 1.071 29 R CB -0.047 30.218 30.300 -0.059 0.000 1.116 29 R HN 0.186 nan 8.270 nan 0.000 0.524 30 V N -1.340 118.564 119.914 -0.016 0.000 2.727 30 V HA 0.348 4.468 4.120 -0.000 0.000 0.336 30 V C -0.353 175.747 176.094 0.009 0.000 1.228 30 V CA -0.790 61.509 62.300 -0.002 0.000 1.270 30 V CB 0.337 32.160 31.823 0.000 0.000 1.486 30 V HN 0.022 nan 8.190 nan 0.000 0.638 31 T N 1.672 116.231 114.554 0.009 0.000 2.913 31 T HA 0.317 4.667 4.350 -0.000 0.000 0.297 31 T C -0.365 174.356 174.700 0.035 0.000 1.029 31 T CA 0.467 62.580 62.100 0.021 0.000 1.104 31 T CB 1.426 70.305 68.868 0.018 0.000 0.964 31 T HN 0.615 nan 8.240 nan 0.000 0.532 32 D N 1.113 121.542 120.400 0.049 0.000 2.414 32 D HA 0.258 4.898 4.640 -0.000 0.000 0.232 32 D C 0.321 176.670 176.300 0.081 0.000 1.070 32 D CA -0.589 53.453 54.000 0.070 0.000 0.839 32 D CB 0.900 41.751 40.800 0.085 0.000 1.079 32 D HN 0.369 nan 8.370 nan 0.000 0.521 33 K N 2.609 123.059 120.400 0.083 0.000 2.374 33 K HA 0.246 4.566 4.320 -0.000 0.000 0.196 33 K C 0.222 176.895 176.600 0.122 0.000 1.023 33 K CA -0.055 56.284 56.287 0.086 0.000 1.103 33 K CB 0.659 33.198 32.500 0.065 0.000 0.848 33 K HN 0.317 nan 8.250 nan 0.000 0.528 34 L N 1.987 123.311 121.223 0.169 0.000 2.259 34 L HA 0.207 4.547 4.340 -0.000 0.000 0.288 34 L C -0.348 176.736 176.870 0.356 0.000 1.051 34 L CA -0.249 54.756 54.840 0.275 0.000 0.824 34 L CB 1.206 43.426 42.059 0.268 0.000 1.206 34 L HN -0.051 nan 8.230 nan 0.000 0.429 35 T N 3.156 117.877 114.554 0.278 0.000 2.824 35 T HA 0.330 4.680 4.350 -0.000 0.000 0.280 35 T C -0.026 174.586 174.700 -0.146 0.000 0.995 35 T CA -0.578 61.575 62.100 0.089 0.000 1.009 35 T CB 1.829 70.745 68.868 0.080 0.000 0.955 35 T HN 0.407 nan 8.240 nan 0.000 0.452 36 R N 2.745 122.851 120.500 -0.657 0.000 2.221 36 R HA 0.347 4.687 4.340 -0.000 0.000 0.327 36 R C 0.936 176.961 176.300 -0.458 0.000 1.033 36 R CA -0.178 55.214 56.100 -1.180 0.000 0.887 36 R CB 0.558 29.994 30.300 -1.440 0.000 1.057 36 R HN 0.603 nan 8.270 nan 0.000 0.455 37 V N 0.616 120.380 119.914 -0.250 0.000 3.431 37 V HA 0.279 4.399 4.120 -0.000 0.000 0.253 37 V C 0.126 176.239 176.094 0.032 0.000 1.184 37 V CA 0.379 62.657 62.300 -0.037 0.000 1.104 37 V CB -0.288 31.592 31.823 0.095 0.000 0.799 37 V HN 0.780 nan 8.190 nan 0.000 0.462 38 H N -0.978 118.000 119.070 -0.153 0.000 2.948 38 H HA 0.364 4.920 4.556 -0.000 0.000 0.315 38 H C 0.339 175.641 175.328 -0.044 0.000 1.360 38 H CA -0.136 55.873 56.048 -0.065 0.000 1.125 38 H CB 1.361 31.127 29.762 0.006 0.000 1.844 38 H HN -0.083 nan 8.280 nan 0.000 0.529 39 D N 0.902 121.016 120.400 -0.477 0.000 2.127 39 D HA -0.159 4.481 4.640 -0.000 0.000 0.190 39 D C 0.212 176.628 176.300 0.192 0.000 1.000 39 D CA 1.627 55.523 54.000 -0.173 0.000 0.839 39 D CB 0.237 40.866 40.800 -0.286 0.000 0.955 39 D HN 0.330 nan 8.370 nan 0.000 0.446 40 K N -0.218 120.312 120.400 0.217 0.000 2.726 40 K HA 0.353 4.673 4.320 -0.000 0.000 0.209 40 K C -0.376 176.493 176.600 0.449 0.000 1.082 40 K CA -0.079 56.438 56.287 0.384 0.000 1.081 40 K CB 0.985 33.671 32.500 0.310 0.000 0.830 40 K HN 0.084 nan 8.250 nan 0.000 0.470 41 I N 0.870 121.720 120.570 0.467 0.000 2.497 41 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 41 I C -1.223 175.118 176.117 0.375 0.000 1.060 41 I CA -0.833 60.710 61.300 0.404 0.000 1.071 41 I CB 0.995 39.165 38.000 0.282 0.000 1.216 41 I HN -0.018 nan 8.210 nan 0.000 0.442 42 W N 5.794 127.188 121.300 0.156 0.000 2.820 42 W HA 0.715 5.375 4.660 -0.000 0.000 0.350 42 W C -0.330 176.259 176.519 0.115 0.000 1.116 42 W CA -0.865 56.563 57.345 0.137 0.000 1.146 42 W CB 1.621 31.147 29.460 0.109 0.000 1.433 42 W HN 0.553 nan 8.180 nan 0.000 0.561 43 C N -0.263 119.216 119.300 0.298 0.000 2.797 43 C HA 0.872 5.332 4.460 -0.000 0.000 0.306 43 C C -0.516 174.546 174.990 0.120 0.000 1.207 43 C CA -0.995 58.095 59.018 0.119 0.000 1.507 43 C CB 0.443 28.165 27.740 -0.031 0.000 2.028 43 C HN 0.650 nan 8.230 nan 0.000 0.475 44 C N 2.668 121.998 119.300 0.049 0.000 2.329 44 C HA 0.714 5.174 4.460 -0.000 0.000 0.329 44 C C 0.346 175.345 174.990 0.014 0.000 1.275 44 C CA -0.374 58.678 59.018 0.058 0.000 1.726 44 C CB 0.217 27.988 27.740 0.052 0.000 2.291 44 C HN 0.943 nan 8.230 nan 0.000 0.514 45 R N 2.191 122.714 120.500 0.038 0.000 2.265 45 R HA 0.564 4.904 4.340 -0.000 0.000 0.328 45 R C -0.454 175.865 176.300 0.031 0.000 0.969 45 R CA 0.102 56.220 56.100 0.031 0.000 0.832 45 R CB 1.452 31.785 30.300 0.055 0.000 1.139 45 R HN 0.880 nan 8.270 nan 0.000 0.457 46 S N 1.144 116.857 115.700 0.021 0.000 2.532 46 S HA 0.890 5.360 4.470 -0.000 0.000 0.299 46 S C 0.179 174.794 174.600 0.026 0.000 1.105 46 S CA -0.159 58.055 58.200 0.024 0.000 1.018 46 S CB 2.292 65.503 63.200 0.019 0.000 1.021 46 S HN 0.929 nan 8.310 nan 0.000 0.483 47 G N 1.423 110.240 108.800 0.028 0.000 2.236 47 G HA2 0.164 4.124 3.960 -0.000 0.000 0.231 47 G HA3 0.164 4.124 3.960 -0.000 0.000 0.231 47 G C -0.418 174.501 174.900 0.031 0.000 1.334 47 G CA -0.341 44.776 45.100 0.029 0.000 1.137 47 G HN 1.542 nan 8.290 nan 0.000 0.482 48 S N 0.959 116.677 115.700 0.031 0.000 2.516 48 S HA 0.497 4.967 4.470 -0.000 0.000 0.282 48 S C 1.754 176.375 174.600 0.036 0.000 1.286 48 S CA 0.843 59.062 58.200 0.032 0.000 1.066 48 S CB 0.803 64.021 63.200 0.029 0.000 0.884 48 S HN 2.024 nan 8.310 nan 0.000 0.491 49 A N 5.900 128.741 122.820 0.035 0.000 1.883 49 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 49 A C 2.428 180.035 177.584 0.038 0.000 1.186 49 A CA 1.989 54.049 52.037 0.037 0.000 0.624 49 A CB -1.474 17.547 19.000 0.034 0.000 0.822 49 A HN 1.238 nan 8.150 nan 0.000 0.444 50 A N -0.167 122.673 122.820 0.034 0.000 1.877 50 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 50 A C 1.829 179.434 177.584 0.034 0.000 1.186 50 A CA 2.029 54.085 52.037 0.031 0.000 0.620 50 A CB -0.701 18.315 19.000 0.025 0.000 0.822 50 A HN 0.461 nan 8.150 nan 0.000 0.443 51 D N -0.438 119.983 120.400 0.036 0.000 2.104 51 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 51 D C 2.405 178.739 176.300 0.058 0.000 0.994 51 D CA 2.287 56.312 54.000 0.041 0.000 0.830 51 D CB -0.599 40.224 40.800 0.039 0.000 0.959 51 D HN 0.633 nan 8.370 nan 0.000 0.452 52 T N -1.422 113.170 114.554 0.064 0.000 2.812 52 T HA -0.120 4.230 4.350 -0.000 0.000 0.264 52 T C 1.944 176.701 174.700 0.095 0.000 1.042 52 T CA 0.874 63.028 62.100 0.090 0.000 1.140 52 T CB -0.430 68.485 68.868 0.079 0.000 0.870 52 T HN 0.143 nan 8.240 nan 0.000 0.445 53 Q N 1.278 121.120 119.800 0.069 0.000 2.045 53 Q HA -0.105 4.235 4.340 -0.000 0.000 0.206 53 Q C 2.853 178.886 176.000 0.055 0.000 0.991 53 Q CA 1.752 57.591 55.803 0.061 0.000 0.851 53 Q CB -0.598 28.167 28.738 0.044 0.000 0.911 53 Q HN 0.721 nan 8.270 nan 0.000 0.418 54 A N 1.117 123.964 122.820 0.045 0.000 1.851 54 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 54 A C 2.083 179.688 177.584 0.035 0.000 1.195 54 A CA 1.573 53.628 52.037 0.030 0.000 0.622 54 A CB -0.890 18.123 19.000 0.022 0.000 0.831 54 A HN 0.335 nan 8.150 nan 0.000 0.444 55 I N -0.153 120.453 120.570 0.060 0.000 2.194 55 I HA -0.357 3.813 4.170 -0.000 0.000 0.246 55 I C 2.965 179.103 176.117 0.035 0.000 1.093 55 I CA 1.201 62.538 61.300 0.063 0.000 1.355 55 I CB -0.398 37.694 38.000 0.154 0.000 1.046 55 I HN 0.403 nan 8.210 nan 0.000 0.413 56 A N 0.698 123.589 122.820 0.119 0.000 1.845 56 A HA -0.266 4.054 4.320 -0.000 0.000 0.215 56 A C 1.992 179.589 177.584 0.022 0.000 1.195 56 A CA 2.225 54.332 52.037 0.116 0.000 0.616 56 A CB -0.808 18.284 19.000 0.154 0.000 0.832 56 A HN 0.354 nan 8.150 nan 0.000 0.443 57 D N 0.046 120.465 120.400 0.032 0.000 2.149 57 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 57 D C 1.784 178.106 176.300 0.038 0.000 1.001 57 D CA 1.507 55.523 54.000 0.027 0.000 0.849 57 D CB -0.411 40.400 40.800 0.017 0.000 0.939 57 D HN 0.564 nan 8.370 nan 0.000 0.449 58 I N 0.136 120.716 120.570 0.017 0.000 2.286 58 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 58 I C 2.360 178.553 176.117 0.125 0.000 1.104 58 I CA 0.476 61.814 61.300 0.063 0.000 1.397 58 I CB -0.059 37.956 38.000 0.025 0.000 1.072 58 I HN -0.103 nan 8.210 nan 0.000 0.417 59 V N 0.411 120.266 119.914 -0.099 0.000 2.358 59 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 59 V C 2.459 178.512 176.094 -0.069 0.000 1.047 59 V CA 1.761 63.918 62.300 -0.237 0.000 1.035 59 V CB -0.721 30.616 31.823 -0.811 0.000 0.658 59 V HN 0.495 nan 8.190 nan 0.000 0.452 60 Q N -0.668 119.117 119.800 -0.025 0.000 2.077 60 Q HA -0.292 4.048 4.340 -0.000 0.000 0.206 60 Q C 2.258 178.299 176.000 0.069 0.000 0.989 60 Q CA 2.630 58.445 55.803 0.020 0.000 0.853 60 Q CB -0.309 28.445 28.738 0.027 0.000 0.907 60 Q HN 0.808 nan 8.270 nan 0.000 0.418 61 Y N -0.099 120.195 120.300 -0.011 0.000 2.114 61 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 61 Y C 2.211 178.101 175.900 -0.016 0.000 1.143 61 Y CA 2.073 60.162 58.100 -0.018 0.000 1.135 61 Y CB -0.596 37.843 38.460 -0.035 0.000 0.980 61 Y HN 0.241 nan 8.280 nan 0.000 0.499 62 H N 0.350 119.431 119.070 0.018 0.000 2.426 62 H HA -0.173 4.383 4.556 -0.000 0.000 0.298 62 H C 2.213 177.459 175.328 -0.137 0.000 1.107 62 H CA 2.090 58.074 56.048 -0.106 0.000 1.298 62 H CB -0.082 29.691 29.762 0.019 0.000 1.377 62 H HN 0.422 nan 8.280 nan 0.000 0.519 63 L N 0.083 121.298 121.223 -0.013 0.000 2.131 63 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 63 L C 2.558 179.380 176.870 -0.080 0.000 1.087 63 L CA 0.749 55.535 54.840 -0.090 0.000 0.767 63 L CB -0.330 41.615 42.059 -0.191 0.000 0.917 63 L HN 0.245 nan 8.230 nan 0.000 0.441 64 E N 0.798 120.946 120.200 -0.086 0.000 2.058 64 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 64 E C 2.275 178.815 176.600 -0.101 0.000 0.997 64 E CA 1.297 57.663 56.400 -0.057 0.000 0.801 64 E CB -0.008 29.645 29.700 -0.078 0.000 0.746 64 E HN 0.300 nan 8.360 nan 0.000 0.450 65 L N -0.097 120.990 121.223 -0.226 0.000 2.027 65 L HA -0.168 4.171 4.340 -0.000 0.000 0.206 65 L C 2.286 179.101 176.870 -0.093 0.000 1.074 65 L CA 1.665 56.365 54.840 -0.232 0.000 0.745 65 L CB -0.497 41.317 42.059 -0.407 0.000 0.898 65 L HN 0.284 nan 8.230 nan 0.000 0.433 66 Y N 0.072 120.320 120.300 -0.088 0.000 2.081 66 Y HA -0.378 4.172 4.550 -0.000 0.000 0.280 66 Y C 2.427 178.360 175.900 0.054 0.000 1.163 66 Y CA 2.543 60.700 58.100 0.094 0.000 1.135 66 Y CB -0.631 37.857 38.460 0.045 0.000 0.970 66 Y HN 0.200 nan 8.280 nan 0.000 0.498 67 T N -0.341 114.341 114.554 0.213 0.000 2.580 67 T HA -0.266 4.084 4.350 -0.000 0.000 0.265 67 T C 2.040 176.728 174.700 -0.020 0.000 1.063 67 T CA 2.092 64.274 62.100 0.136 0.000 1.170 67 T CB -0.782 68.169 68.868 0.139 0.000 0.863 67 T HN 0.410 nan 8.240 nan 0.000 0.418 68 S N 1.376 117.033 115.700 -0.072 0.000 2.393 68 S HA -0.260 4.210 4.470 -0.000 0.000 0.234 68 S C 2.219 176.675 174.600 -0.241 0.000 1.064 68 S CA 1.678 59.799 58.200 -0.131 0.000 1.088 68 S CB -0.451 62.663 63.200 -0.144 0.000 0.939 68 S HN 0.584 nan 8.310 nan 0.000 0.448 69 Q N -1.188 118.348 119.800 -0.440 0.000 2.089 69 Q HA 0.084 4.424 4.340 -0.000 0.000 0.195 69 Q C 0.007 175.529 176.000 -0.797 0.000 0.963 69 Q CA 0.797 56.115 55.803 -0.808 0.000 0.834 69 Q CB 0.113 27.941 28.738 -1.516 0.000 0.906 69 Q HN 0.608 nan 8.270 nan 0.000 0.452 73 T N 3.285 117.973 114.554 0.224 0.000 2.888 73 T HA 0.470 4.820 4.350 -0.000 0.000 0.301 73 T C -1.943 172.880 174.700 0.205 0.000 1.001 73 T CA -0.094 62.149 62.100 0.237 0.000 1.147 73 T CB 1.153 70.149 68.868 0.213 0.000 0.931 73 T HN 0.464 nan 8.240 nan 0.000 0.541 74 P HA 0.253 nan 4.420 nan 0.000 0.282 74 P C -0.230 176.977 177.300 -0.155 0.000 1.249 74 P CA -0.629 62.285 63.100 -0.310 0.000 0.806 74 P CB 0.884 32.162 31.700 -0.704 0.000 0.984 75 S N 1.022 116.626 115.700 -0.161 0.000 2.624 75 S HA 0.142 4.612 4.470 -0.000 0.000 0.263 75 S C 1.311 175.868 174.600 -0.072 0.000 1.287 75 S CA -0.127 58.031 58.200 -0.071 0.000 0.990 75 S CB -0.241 62.925 63.200 -0.057 0.000 0.950 75 S HN 0.472 nan 8.310 nan 0.000 0.561 76 T N 0.636 115.198 114.554 0.015 0.000 2.812 76 T HA -0.078 4.272 4.350 -0.000 0.000 0.264 76 T C 1.676 176.320 174.700 -0.093 0.000 1.042 76 T CA 1.446 63.583 62.100 0.062 0.000 1.140 76 T CB -0.605 68.397 68.868 0.225 0.000 0.870 76 T HN 0.846 nan 8.240 nan 0.000 0.445 77 E N 0.572 120.716 120.200 -0.093 0.000 2.147 77 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 77 E C 1.965 178.373 176.600 -0.320 0.000 1.005 77 E CA 1.589 57.797 56.400 -0.320 0.000 0.810 77 E CB -0.123 29.524 29.700 -0.088 0.000 0.736 77 E HN 0.358 nan 8.360 nan 0.000 0.460 78 T N -0.061 114.354 114.554 -0.232 0.000 2.857 78 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 78 T C 1.736 176.290 174.700 -0.243 0.000 1.048 78 T CA 1.047 62.993 62.100 -0.257 0.000 1.139 78 T CB -0.211 68.439 68.868 -0.364 0.000 0.874 78 T HN 0.374 nan 8.240 nan 0.000 0.455 79 A N 1.440 124.142 122.820 -0.197 0.000 1.902 79 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 79 A C 2.594 180.195 177.584 0.028 0.000 1.181 79 A CA 1.889 53.874 52.037 -0.087 0.000 0.623 79 A CB -1.069 17.948 19.000 0.029 0.000 0.818 79 A HN 0.501 nan 8.150 nan 0.000 0.443 80 A N -0.859 121.901 122.820 -0.101 0.000 1.845 80 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 80 A C 2.480 180.014 177.584 -0.084 0.000 1.195 80 A CA 2.222 54.178 52.037 -0.135 0.000 0.616 80 A CB -1.239 17.370 19.000 -0.651 0.000 0.832 80 A HN 0.545 nan 8.150 nan 0.000 0.443 81 S N -0.822 114.770 115.700 -0.181 0.000 2.387 81 S HA -0.161 4.309 4.470 -0.000 0.000 0.230 81 S C 1.883 176.418 174.600 -0.108 0.000 1.035 81 S CA 1.726 59.841 58.200 -0.141 0.000 1.014 81 S CB -0.539 62.568 63.200 -0.155 0.000 0.836 81 S HN 0.316 nan 8.310 nan 0.000 0.466 82 V N 0.725 120.558 119.914 -0.134 0.000 2.307 82 V HA -0.088 4.032 4.120 -0.000 0.000 0.245 82 V C 2.007 178.005 176.094 -0.160 0.000 1.045 82 V CA 1.848 64.024 62.300 -0.207 0.000 1.024 82 V CB -0.897 30.744 31.823 -0.304 0.000 0.651 82 V HN 0.458 nan 8.190 nan 0.000 0.449 83 F N 0.904 120.792 119.950 -0.104 0.000 2.095 83 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 83 F C 2.509 178.284 175.800 -0.043 0.000 1.104 83 F CA 2.322 60.286 58.000 -0.059 0.000 1.232 83 F CB -0.563 38.413 39.000 -0.041 0.000 0.987 83 F HN 0.067 nan 8.300 nan 0.000 0.475 84 K N 0.444 120.934 120.400 0.151 0.000 2.001 84 K HA -0.302 4.018 4.320 -0.000 0.000 0.214 84 K C 2.102 178.749 176.600 0.079 0.000 1.050 84 K CA 2.071 58.404 56.287 0.076 0.000 0.934 84 K CB -0.394 32.096 32.500 -0.018 0.000 0.718 84 K HN 0.095 nan 8.250 nan 0.000 0.443 85 E N 0.892 121.103 120.200 0.018 0.000 2.048 85 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 85 E C 2.042 178.673 176.600 0.053 0.000 1.021 85 E CA 2.012 58.425 56.400 0.021 0.000 0.825 85 E CB -0.336 29.331 29.700 -0.054 0.000 0.756 85 E HN 0.397 nan 8.360 nan 0.000 0.454 86 L N -0.498 120.730 121.223 0.008 0.000 1.989 86 L HA -0.274 4.066 4.340 -0.000 0.000 0.211 86 L C 2.711 179.620 176.870 0.065 0.000 1.071 86 L CA 1.535 56.384 54.840 0.015 0.000 0.749 86 L CB -0.795 41.252 42.059 -0.019 0.000 0.890 86 L HN 0.336 nan 8.230 nan 0.000 0.431 87 C N -1.206 118.159 119.300 0.108 0.000 2.413 87 C HA -0.240 4.220 4.460 -0.000 0.000 0.276 87 C C 2.777 177.829 174.990 0.104 0.000 1.248 87 C CA 0.706 59.789 59.018 0.109 0.000 1.742 87 C CB -0.889 26.930 27.740 0.132 0.000 2.017 87 C HN 0.515 nan 8.230 nan 0.000 0.481 88 Y N 1.683 121.992 120.300 0.015 0.000 2.184 88 Y HA -0.122 4.427 4.550 -0.000 0.000 0.290 88 Y C 2.432 178.333 175.900 0.002 0.000 1.129 88 Y CA 2.038 60.141 58.100 0.005 0.000 1.144 88 Y CB -0.257 38.200 38.460 -0.005 0.000 0.995 88 Y HN 0.206 nan 8.280 nan 0.000 0.513 89 E N 0.273 120.522 120.200 0.082 0.000 2.204 89 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 89 E C 0.872 177.420 176.600 -0.087 0.000 0.989 89 E CA 1.134 57.523 56.400 -0.017 0.000 0.824 89 E CB -0.133 29.612 29.700 0.076 0.000 0.756 89 E HN 0.459 nan 8.360 nan 0.000 0.477 90 N N 0.277 118.944 118.700 -0.054 0.000 2.273 90 N HA -0.002 4.738 4.740 -0.000 0.000 0.231 90 N C 0.723 176.197 175.510 -0.060 0.000 1.134 90 N CA 0.050 53.071 53.050 -0.048 0.000 0.856 90 N CB 0.467 38.945 38.487 -0.014 0.000 1.068 90 N HN 0.237 nan 8.380 nan 0.000 0.510 91 K N 0.084 120.419 120.400 -0.108 0.000 2.144 91 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 91 K C 0.252 176.815 176.600 -0.063 0.000 1.047 91 K CA 1.098 57.331 56.287 -0.090 0.000 0.927 91 K CB -0.194 32.212 32.500 -0.155 0.000 0.716 91 K HN -0.044 nan 8.250 nan 0.000 0.454 95 L N 0.686 121.909 121.223 -0.000 0.000 2.422 95 L HA 0.570 4.910 4.340 -0.000 0.000 0.264 95 L C -0.497 176.383 176.870 0.016 0.000 0.984 95 L CA -0.355 54.493 54.840 0.013 0.000 0.819 95 L CB 2.559 44.630 42.059 0.021 0.000 1.330 95 L HN -0.156 nan 8.230 nan 0.000 0.410 96 T N 2.167 116.735 114.554 0.022 0.000 3.068 96 T HA 0.733 5.083 4.350 -0.000 0.000 0.364 96 T C -0.704 174.014 174.700 0.030 0.000 1.161 96 T CA -0.502 61.611 62.100 0.022 0.000 1.155 96 T CB 1.153 70.032 68.868 0.019 0.000 1.060 96 T HN 0.654 nan 8.240 nan 0.000 0.513 97 A N 1.829 124.669 122.820 0.034 0.000 2.540 97 A HA 0.856 5.176 4.320 -0.000 0.000 0.297 97 A C -0.335 177.270 177.584 0.034 0.000 1.056 97 A CA -0.841 51.219 52.037 0.039 0.000 0.700 97 A CB 1.535 20.568 19.000 0.056 0.000 1.280 97 A HN 0.825 nan 8.150 nan 0.000 0.398 98 G N 1.117 109.930 108.800 0.022 0.000 2.683 98 G HA2 0.618 4.578 3.960 -0.000 0.000 0.299 98 G HA3 0.618 4.578 3.960 -0.000 0.000 0.299 98 G C -0.989 173.901 174.900 -0.016 0.000 1.432 98 G CA -0.335 44.773 45.100 0.013 0.000 0.978 98 G HN 0.674 nan 8.290 nan 0.000 0.513 99 I N 1.920 122.456 120.570 -0.056 0.000 2.689 99 I HA 0.487 4.657 4.170 -0.000 0.000 0.299 99 I C -0.516 175.515 176.117 -0.143 0.000 1.059 99 I CA -1.042 60.173 61.300 -0.141 0.000 1.055 99 I CB 2.696 40.494 38.000 -0.337 0.000 1.243 99 I HN 0.211 nan 8.210 nan 0.000 0.425 100 I N 5.255 125.749 120.570 -0.126 0.000 2.406 100 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 100 I C -0.747 175.322 176.117 -0.079 0.000 0.999 100 I CA -0.893 60.369 61.300 -0.064 0.000 1.124 100 I CB 1.932 39.928 38.000 -0.008 0.000 1.289 100 I HN 0.119 nan 8.210 nan 0.000 0.441 101 V N 5.292 125.190 119.914 -0.027 0.000 2.417 101 V HA 0.762 4.882 4.120 -0.000 0.000 0.291 101 V C 0.146 176.346 176.094 0.177 0.000 1.024 101 V CA -0.419 61.907 62.300 0.043 0.000 0.861 101 V CB 1.461 33.316 31.823 0.054 0.000 0.985 101 V HN 0.857 nan 8.190 nan 0.000 0.436 102 A N 3.495 126.437 122.820 0.202 0.000 2.393 102 A HA 1.003 5.323 4.320 -0.000 0.000 0.306 102 A C -0.078 177.661 177.584 0.258 0.000 1.050 102 A CA -0.069 52.093 52.037 0.208 0.000 0.724 102 A CB 2.005 21.108 19.000 0.172 0.000 1.248 102 A HN 1.192 nan 8.150 nan 0.000 0.424 103 G N -0.540 108.402 108.800 0.237 0.000 2.695 103 G HA2 0.570 4.530 3.960 -0.000 0.000 0.290 103 G HA3 0.570 4.530 3.960 -0.000 0.000 0.290 103 G C -2.000 173.038 174.900 0.230 0.000 1.410 103 G CA -0.452 44.802 45.100 0.257 0.000 0.844 103 G HN 0.984 nan 8.290 nan 0.000 0.478 104 Y N 0.862 121.233 120.300 0.119 0.000 2.446 104 Y HA 0.460 5.010 4.550 -0.000 0.000 0.345 104 Y C 1.466 177.409 175.900 0.071 0.000 0.984 104 Y CA -0.679 57.458 58.100 0.062 0.000 1.058 104 Y CB 2.068 40.546 38.460 0.030 0.000 1.220 104 Y HN 0.636 nan 8.280 nan 0.000 0.455 105 K N 1.879 122.207 120.400 -0.120 0.000 3.473 105 K HA -0.400 3.920 4.320 -0.000 0.000 0.195 105 K C 0.314 176.860 176.600 -0.090 0.000 0.861 105 K CA 2.524 58.767 56.287 -0.074 0.000 0.700 105 K CB -0.513 31.960 32.500 -0.045 0.000 1.867 105 K HN 0.921 nan 8.250 nan 0.000 0.573 106 N N 0.601 119.220 118.700 -0.134 0.000 2.299 106 N HA -0.005 4.735 4.740 -0.000 0.000 0.187 106 N C 0.826 176.247 175.510 -0.149 0.000 1.099 106 N CA 0.703 53.685 53.050 -0.113 0.000 0.867 106 N CB 0.596 39.034 38.487 -0.081 0.000 0.974 106 N HN 0.339 nan 8.380 nan 0.000 0.477 107 K N -0.543 119.696 120.400 -0.268 0.000 2.147 107 K HA -0.187 4.133 4.320 -0.000 0.000 0.295 107 K C 0.192 176.659 176.600 -0.222 0.000 1.670 107 K CA 1.285 57.442 56.287 -0.217 0.000 0.554 107 K CB -1.517 30.959 32.500 -0.039 0.000 0.875 107 K HN 0.216 nan 8.250 nan 0.000 0.734 108 G N 0.864 109.668 108.800 0.007 0.000 2.425 108 G HA2 0.539 4.499 3.960 -0.000 0.000 0.302 108 G HA3 0.539 4.499 3.960 -0.000 0.000 0.302 108 G C -1.152 173.753 174.900 0.009 0.000 1.159 108 G CA -0.237 44.901 45.100 0.063 0.000 0.865 108 G HN 0.453 nan 8.290 nan 0.000 0.515 109 E N -0.503 119.713 120.200 0.027 0.000 2.356 109 E HA 0.512 4.862 4.350 -0.000 0.000 0.275 109 E C -1.483 175.085 176.600 -0.053 0.000 0.904 109 E CA -0.697 55.674 56.400 -0.049 0.000 0.757 109 E CB 3.141 32.829 29.700 -0.020 0.000 1.232 109 E HN 0.259 nan 8.360 nan 0.000 0.442 110 V N 2.597 122.373 119.914 -0.230 0.000 2.686 110 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 110 V C -1.606 174.251 176.094 -0.396 0.000 1.065 110 V CA -0.697 61.510 62.300 -0.156 0.000 0.894 110 V CB 1.348 33.142 31.823 -0.049 0.000 1.004 110 V HN 0.577 nan 8.190 nan 0.000 0.424 111 Y N 1.483 121.787 120.300 0.006 0.000 2.462 111 Y HA 0.652 5.202 4.550 -0.000 0.000 0.346 111 Y C 0.288 176.174 175.900 -0.022 0.000 0.976 111 Y CA -0.630 57.467 58.100 -0.006 0.000 1.044 111 Y CB 2.474 40.928 38.460 -0.010 0.000 1.230 111 Y HN 0.509 nan 8.280 nan 0.000 0.455 112 T N 4.118 118.765 114.554 0.155 0.000 2.812 112 T HA 0.656 5.006 4.350 -0.000 0.000 0.282 112 T C -1.129 173.653 174.700 0.136 0.000 0.990 112 T CA -0.449 61.707 62.100 0.094 0.000 0.960 112 T CB 0.218 69.116 68.868 0.051 0.000 0.948 112 T HN 0.472 nan 8.240 nan 0.000 0.438 113 I N 9.007 129.613 120.570 0.060 0.000 2.388 113 I HA 0.354 4.524 4.170 -0.000 0.000 0.281 113 I C -1.938 174.221 176.117 0.071 0.000 1.046 113 I CA -2.087 59.251 61.300 0.063 0.000 1.187 113 I CB 1.804 39.810 38.000 0.010 0.000 1.351 113 I HN 0.454 nan 8.210 nan 0.000 0.472 114 P HA 0.102 nan 4.420 nan 0.000 0.279 114 P C 1.009 178.358 177.300 0.082 0.000 1.282 114 P CA -0.526 62.630 63.100 0.094 0.000 0.788 114 P CB 1.387 33.159 31.700 0.120 0.000 1.139 115 L N 1.072 122.331 121.223 0.061 0.000 2.021 115 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 115 L C 2.625 179.533 176.870 0.063 0.000 1.074 115 L CA 2.794 57.664 54.840 0.051 0.000 0.760 115 L CB -1.772 40.307 42.059 0.034 0.000 0.889 115 L HN 0.611 nan 8.230 nan 0.000 0.433 116 G N -2.154 106.694 108.800 0.080 0.000 2.586 116 G HA2 0.114 4.074 3.960 -0.000 0.000 0.215 116 G HA3 0.114 4.074 3.960 -0.000 0.000 0.215 116 G C 1.197 176.185 174.900 0.148 0.000 1.128 116 G CA 0.652 45.808 45.100 0.094 0.000 0.774 116 G HN 0.844 nan 8.290 nan 0.000 0.543 117 G N -0.753 108.135 108.800 0.148 0.000 2.141 117 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.231 117 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.231 117 G C 0.586 175.580 174.900 0.157 0.000 0.984 117 G CA 0.718 45.934 45.100 0.194 0.000 0.660 117 G HN 1.438 nan 8.290 nan 0.000 0.525 118 S N -1.050 114.715 115.700 0.108 0.000 2.645 118 S HA 0.811 5.281 4.470 -0.000 0.000 0.266 118 S C 0.109 174.615 174.600 -0.157 0.000 1.258 118 S CA -0.090 58.087 58.200 -0.038 0.000 0.990 118 S CB 2.535 65.733 63.200 -0.002 0.000 0.967 118 S HN 1.344 nan 8.310 nan 0.000 0.556 119 V N 1.232 120.913 119.914 -0.388 0.000 2.656 119 V HA 0.580 4.700 4.120 -0.000 0.000 0.307 119 V C -0.836 174.906 176.094 -0.586 0.000 1.051 119 V CA -0.730 61.390 62.300 -0.299 0.000 0.893 119 V CB 1.387 33.129 31.823 -0.135 0.000 0.999 119 V HN 0.997 nan 8.190 nan 0.000 0.426 120 H N 2.342 121.467 119.070 0.091 0.000 2.759 120 H HA 0.479 5.035 4.556 -0.000 0.000 0.354 120 H C -0.987 174.375 175.328 0.057 0.000 1.074 120 H CA -0.777 55.305 56.048 0.057 0.000 1.226 120 H CB 2.943 32.706 29.762 0.003 0.000 1.648 120 H HN 0.652 nan 8.280 nan 0.000 0.529 121 K N 3.791 124.240 120.400 0.083 0.000 2.183 121 K HA 0.571 4.891 4.320 -0.000 0.000 0.274 121 K C -1.137 175.377 176.600 -0.144 0.000 1.009 121 K CA -0.392 55.781 56.287 -0.190 0.000 0.888 121 K CB 0.761 33.113 32.500 -0.246 0.000 1.078 121 K HN 0.490 nan 8.250 nan 0.000 0.459 122 L N 4.364 125.465 121.223 -0.205 0.000 2.409 122 L HA 0.377 4.717 4.340 -0.000 0.000 0.255 122 L C -2.081 174.704 176.870 -0.141 0.000 1.027 122 L CA -2.209 52.533 54.840 -0.164 0.000 0.834 122 L CB 2.201 44.130 42.059 -0.217 0.000 1.426 122 L HN 0.471 nan 8.230 nan 0.000 0.411 123 P HA -0.055 nan 4.420 nan 0.000 0.219 123 P C -1.202 176.131 177.300 0.056 0.000 1.150 123 P CA 1.207 64.331 63.100 0.040 0.000 0.814 123 P CB 0.162 31.926 31.700 0.107 0.000 0.787 124 Y N -4.018 116.096 120.300 -0.310 0.000 2.713 124 Y HA 0.754 5.304 4.550 -0.000 0.000 0.335 124 Y C -1.876 173.904 175.900 -0.199 0.000 1.222 124 Y CA -1.862 56.093 58.100 -0.242 0.000 1.061 124 Y CB 0.532 38.757 38.460 -0.391 0.000 1.314 124 Y HN -0.147 nan 8.280 nan 0.000 0.453 125 A N 1.743 124.420 122.820 -0.240 0.000 2.604 125 A HA 0.824 5.144 4.320 -0.000 0.000 0.295 125 A C -1.659 175.838 177.584 -0.145 0.000 1.067 125 A CA -0.498 51.323 52.037 -0.359 0.000 0.683 125 A CB 1.434 20.308 19.000 -0.210 0.000 1.281 125 A HN 1.355 nan 8.150 nan 0.000 0.407 126 I N -2.076 118.367 120.570 -0.212 0.000 2.865 126 I HA 0.997 5.167 4.170 -0.000 0.000 0.302 126 I C -0.282 175.766 176.117 -0.116 0.000 1.140 126 I CA -0.960 60.264 61.300 -0.127 0.000 1.021 126 I CB 2.162 40.052 38.000 -0.184 0.000 1.233 126 I HN 1.386 nan 8.210 nan 0.000 0.427 127 A N 2.784 125.577 122.820 -0.046 0.000 2.566 127 A HA 0.974 5.294 4.320 -0.000 0.000 0.290 127 A C -0.295 177.294 177.584 0.009 0.000 1.071 127 A CA -0.223 51.808 52.037 -0.010 0.000 0.658 127 A CB 0.850 19.845 19.000 -0.009 0.000 1.285 127 A HN 2.407 nan 8.150 nan 0.000 0.427 128 G N -0.912 107.899 108.800 0.017 0.000 2.555 128 G HA2 0.369 4.329 3.960 -0.000 0.000 0.686 128 G HA3 0.369 4.329 3.960 -0.000 0.000 0.686 128 G C 0.762 175.669 174.900 0.011 0.000 1.275 128 G CA 0.410 45.522 45.100 0.020 0.000 0.871 128 G HN 2.209 nan 8.290 nan 0.000 0.603 129 S N -0.649 115.059 115.700 0.013 0.000 2.359 129 S HA 0.012 4.482 4.470 -0.000 0.000 0.224 129 S C 2.625 177.193 174.600 -0.055 0.000 1.035 129 S CA 2.229 60.423 58.200 -0.011 0.000 1.018 129 S CB -0.763 62.455 63.200 0.029 0.000 0.876 129 S HN 2.253 nan 8.310 nan 0.000 0.448 130 G N 1.747 110.576 108.800 0.049 0.000 2.535 130 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 130 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 130 G C 1.604 176.527 174.900 0.038 0.000 1.122 130 G CA 1.080 46.262 45.100 0.136 0.000 0.769 130 G HN 0.771 nan 8.290 nan 0.000 0.549 131 S N 0.992 116.691 115.700 -0.002 0.000 2.399 131 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 131 S C 2.373 177.065 174.600 0.153 0.000 1.022 131 S CA 2.003 60.232 58.200 0.048 0.000 0.983 131 S CB -1.017 62.214 63.200 0.051 0.000 0.803 131 S HN 0.428 nan 8.310 nan 0.000 0.480 132 T N 1.290 115.780 114.554 -0.107 0.000 2.653 132 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 132 T C 1.351 176.007 174.700 -0.073 0.000 1.035 132 T CA 1.613 63.583 62.100 -0.216 0.000 1.154 132 T CB -1.001 67.508 68.868 -0.599 0.000 0.862 132 T HN 0.459 nan 8.240 nan 0.000 0.441 133 F N 2.017 122.074 119.950 0.178 0.000 2.293 133 F HA 0.233 4.760 4.527 -0.000 0.000 0.300 133 F C 2.085 178.000 175.800 0.193 0.000 1.086 133 F CA -0.389 57.692 58.000 0.134 0.000 1.375 133 F CB -0.831 38.261 39.000 0.155 0.000 1.045 133 F HN 0.326 nan 8.300 nan 0.000 0.516 134 I N -4.563 116.229 120.570 0.369 0.000 3.891 134 I HA 0.121 4.291 4.170 -0.000 0.000 0.331 134 I C 1.278 177.556 176.117 0.269 0.000 1.406 134 I CA -0.030 61.450 61.300 0.300 0.000 1.139 134 I CB -0.902 37.220 38.000 0.204 0.000 1.056 134 I HN -0.044 nan 8.210 nan 0.000 0.399 135 Y N 2.473 122.859 120.300 0.144 0.000 2.200 135 Y HA -0.049 4.501 4.550 -0.000 0.000 0.290 135 Y C 2.697 178.689 175.900 0.153 0.000 1.137 135 Y CA 1.858 60.034 58.100 0.127 0.000 1.163 135 Y CB -0.254 38.240 38.460 0.056 0.000 0.988 135 Y HN 0.327 nan 8.280 nan 0.000 0.518 136 G N -1.086 107.902 108.800 0.313 0.000 2.434 136 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.214 136 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.214 136 G C 1.468 176.498 174.900 0.216 0.000 1.202 136 G CA 0.966 46.201 45.100 0.226 0.000 0.788 136 G HN 0.449 nan 8.290 nan 0.000 0.539 137 Y N 0.994 121.379 120.300 0.142 0.000 2.114 137 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 137 Y C 2.951 178.932 175.900 0.135 0.000 1.165 137 Y CA 1.736 59.904 58.100 0.114 0.000 1.148 137 Y CB -0.557 37.953 38.460 0.083 0.000 0.972 137 Y HN 0.270 nan 8.280 nan 0.000 0.504 138 C N -0.185 119.247 119.300 0.219 0.000 2.462 138 C HA -0.173 4.287 4.460 -0.000 0.000 0.278 138 C C 2.458 177.586 174.990 0.229 0.000 1.253 138 C CA 1.453 60.612 59.018 0.234 0.000 1.713 138 C CB -1.294 26.640 27.740 0.322 0.000 2.049 138 C HN 0.687 nan 8.230 nan 0.000 0.477 139 D N 0.127 120.668 120.400 0.235 0.000 2.311 139 D HA -0.128 4.512 4.640 -0.000 0.000 0.212 139 D C 2.228 178.609 176.300 0.135 0.000 0.972 139 D CA 1.062 55.194 54.000 0.219 0.000 0.887 139 D CB 0.096 41.014 40.800 0.197 0.000 0.915 139 D HN 0.292 nan 8.370 nan 0.000 0.497 140 K N 0.003 120.440 120.400 0.061 0.000 2.063 140 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 140 K C 1.557 178.131 176.600 -0.044 0.000 1.039 140 K CA 0.767 57.050 56.287 -0.008 0.000 0.957 140 K CB -0.437 32.028 32.500 -0.060 0.000 0.764 140 K HN 0.113 nan 8.250 nan 0.000 0.447 141 N N -0.039 118.590 118.700 -0.118 0.000 2.461 141 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 141 N C -0.149 175.363 175.510 0.003 0.000 1.134 141 N CA -0.027 52.984 53.050 -0.065 0.000 0.878 141 N CB -0.031 38.347 38.487 -0.181 0.000 0.972 141 N HN 0.012 nan 8.380 nan 0.000 0.456 142 F N 1.499 121.334 119.950 -0.192 0.000 2.420 142 F HA 0.370 4.897 4.527 -0.000 0.000 0.352 142 F C 0.036 175.636 175.800 -0.332 0.000 1.108 142 F CA -0.723 56.951 58.000 -0.542 0.000 1.162 142 F CB 0.476 38.985 39.000 -0.818 0.000 1.118 142 F HN -0.229 nan 8.300 nan 0.000 0.510 143 R N 4.602 124.405 120.500 -1.162 0.000 2.686 143 R HA 0.298 4.638 4.340 -0.000 0.000 0.286 143 R C -0.800 174.845 176.300 -1.092 0.000 0.969 143 R CA -0.991 54.629 56.100 -0.801 0.000 0.898 143 R CB 2.004 32.039 30.300 -0.442 0.000 1.183 143 R HN 0.656 nan 8.270 nan 0.000 0.456 144 E N 1.356 121.190 120.200 -0.609 0.000 2.374 144 E HA 0.047 4.397 4.350 -0.000 0.000 0.260 144 E C -0.512 175.948 176.600 -0.234 0.000 1.101 144 E CA -0.204 55.977 56.400 -0.366 0.000 0.907 144 E CB 0.441 30.090 29.700 -0.086 0.000 1.014 144 E HN 0.546 nan 8.360 nan 0.000 0.427 145 N N 0.963 119.592 118.700 -0.118 0.000 2.696 145 N HA -0.215 4.525 4.740 -0.000 0.000 0.256 145 N C -0.791 174.685 175.510 -0.057 0.000 1.031 145 N CA -0.012 53.009 53.050 -0.047 0.000 0.730 145 N CB -0.953 37.511 38.487 -0.038 0.000 0.894 145 N HN 0.342 nan 8.380 nan 0.000 0.544 146 M N 0.220 119.784 119.600 -0.061 0.000 2.371 146 M HA 0.299 4.779 4.480 -0.000 0.000 0.301 146 M C 1.087 177.409 176.300 0.037 0.000 1.173 146 M CA -0.522 54.727 55.300 -0.086 0.000 1.020 146 M CB 1.034 33.508 32.600 -0.210 0.000 1.490 146 M HN 0.308 nan 8.290 nan 0.000 0.485 147 S N 0.004 115.685 115.700 -0.033 0.000 2.645 147 S HA 0.228 4.698 4.470 -0.000 0.000 0.266 147 S C 0.779 175.262 174.600 -0.195 0.000 1.258 147 S CA -0.712 57.484 58.200 -0.006 0.000 0.990 147 S CB 1.179 64.356 63.200 -0.038 0.000 0.967 147 S HN 0.828 nan 8.310 nan 0.000 0.556 148 K N 1.149 121.413 120.400 -0.227 0.000 2.032 148 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 148 K C 1.848 178.222 176.600 -0.377 0.000 1.048 148 K CA 2.097 58.043 56.287 -0.568 0.000 0.927 148 K CB -0.573 31.793 32.500 -0.224 0.000 0.712 148 K HN 0.857 nan 8.250 nan 0.000 0.441 149 E N 0.828 120.906 120.200 -0.202 0.000 2.049 149 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 149 E C 2.041 178.550 176.600 -0.152 0.000 1.007 149 E CA 1.776 58.087 56.400 -0.148 0.000 0.809 149 E CB -0.301 29.342 29.700 -0.094 0.000 0.749 149 E HN 0.469 nan 8.360 nan 0.000 0.450 150 E N 0.558 120.671 120.200 -0.145 0.000 2.038 150 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 150 E C 2.318 178.845 176.600 -0.121 0.000 1.000 150 E CA 1.754 58.082 56.400 -0.119 0.000 0.803 150 E CB -0.264 29.362 29.700 -0.123 0.000 0.750 150 E HN 0.256 nan 8.360 nan 0.000 0.448 151 T N 1.060 115.484 114.554 -0.217 0.000 2.720 151 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 151 T C 2.127 176.771 174.700 -0.093 0.000 1.037 151 T CA 1.195 63.179 62.100 -0.194 0.000 1.144 151 T CB -0.300 68.298 68.868 -0.449 0.000 0.864 151 T HN -0.029 nan 8.240 nan 0.000 0.444 152 V N 2.058 121.864 119.914 -0.181 0.000 2.287 152 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 152 V C 2.428 178.463 176.094 -0.098 0.000 1.053 152 V CA 1.891 64.112 62.300 -0.130 0.000 1.027 152 V CB -0.587 31.146 31.823 -0.150 0.000 0.646 152 V HN 0.431 nan 8.190 nan 0.000 0.447 153 D N -0.622 119.703 120.400 -0.125 0.000 2.117 153 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 153 D C 1.904 178.089 176.300 -0.192 0.000 0.987 153 D CA 1.451 55.305 54.000 -0.243 0.000 0.829 153 D CB -0.359 40.283 40.800 -0.262 0.000 0.961 153 D HN 0.487 nan 8.370 nan 0.000 0.460 154 F N 1.439 121.317 119.950 -0.121 0.000 2.126 154 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 154 F C 2.130 177.975 175.800 0.075 0.000 1.096 154 F CA 1.265 59.287 58.000 0.036 0.000 1.255 154 F CB -0.192 38.815 39.000 0.011 0.000 0.997 154 F HN -0.111 nan 8.300 nan 0.000 0.479 155 I N 0.247 120.869 120.570 0.086 0.000 2.286 155 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 155 I C 2.465 178.527 176.117 -0.091 0.000 1.104 155 I CA 1.476 62.761 61.300 -0.025 0.000 1.397 155 I CB -0.601 37.446 38.000 0.078 0.000 1.072 155 I HN 0.126 nan 8.210 nan 0.000 0.417 156 K N 0.228 120.569 120.400 -0.098 0.000 2.209 156 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 156 K C 1.961 178.526 176.600 -0.059 0.000 1.048 156 K CA 1.402 57.627 56.287 -0.104 0.000 0.940 156 K CB -0.028 32.383 32.500 -0.150 0.000 0.729 156 K HN 0.467 nan 8.250 nan 0.000 0.451 157 H N -1.207 117.792 119.070 -0.119 0.000 2.276 157 H HA 0.013 4.569 4.556 -0.000 0.000 0.307 157 H C 2.291 177.423 175.328 -0.327 0.000 1.061 157 H CA 1.006 56.939 56.048 -0.191 0.000 1.336 157 H CB 0.191 29.900 29.762 -0.087 0.000 1.396 157 H HN 0.118 nan 8.280 nan 0.000 0.503 158 S N 1.044 116.626 115.700 -0.196 0.000 2.378 158 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 158 S C 2.195 176.713 174.600 -0.136 0.000 1.052 158 S CA 1.371 59.431 58.200 -0.232 0.000 1.084 158 S CB -0.457 62.572 63.200 -0.286 0.000 0.950 158 S HN 0.258 nan 8.310 nan 0.000 0.440 159 L N 1.676 122.840 121.223 -0.098 0.000 2.201 159 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 159 L C 2.642 179.480 176.870 -0.053 0.000 1.105 159 L CA 1.270 56.082 54.840 -0.046 0.000 0.775 159 L CB -0.866 41.174 42.059 -0.031 0.000 0.913 159 L HN 0.431 nan 8.230 nan 0.000 0.440 160 S N -1.382 114.267 115.700 -0.084 0.000 2.406 160 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 160 S C 1.929 176.435 174.600 -0.156 0.000 1.020 160 S CA 0.369 58.507 58.200 -0.104 0.000 0.965 160 S CB -0.161 62.982 63.200 -0.094 0.000 0.798 160 S HN 0.353 nan 8.310 nan 0.000 0.488 161 Q N 1.885 121.583 119.800 -0.170 0.000 1.993 161 Q HA 0.078 4.418 4.340 -0.000 0.000 0.202 161 Q C 2.714 178.692 176.000 -0.037 0.000 0.984 161 Q CA 1.862 57.564 55.803 -0.168 0.000 0.837 161 Q CB -1.228 27.429 28.738 -0.135 0.000 0.902 161 Q HN 0.653 nan 8.270 nan 0.000 0.423 162 A N 1.018 123.894 122.820 0.094 0.000 1.927 162 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 162 A C 2.167 179.846 177.584 0.158 0.000 1.185 162 A CA 1.648 53.832 52.037 0.245 0.000 0.639 162 A CB -0.866 18.244 19.000 0.183 0.000 0.820 162 A HN 0.391 nan 8.150 nan 0.000 0.451 163 I N -0.999 119.586 120.570 0.025 0.000 2.394 163 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 163 I C 2.484 178.546 176.117 -0.092 0.000 1.136 163 I CA 1.641 62.933 61.300 -0.013 0.000 1.425 163 I CB -0.284 37.689 38.000 -0.045 0.000 1.079 163 I HN 0.437 nan 8.210 nan 0.000 0.425 164 K N 0.971 121.234 120.400 -0.227 0.000 1.985 164 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 164 K C 2.056 178.395 176.600 -0.434 0.000 1.047 164 K CA 2.054 58.061 56.287 -0.468 0.000 0.932 164 K CB -0.270 31.723 32.500 -0.846 0.000 0.716 164 K HN 0.251 nan 8.250 nan 0.000 0.439 165 W N 0.977 122.143 121.300 -0.224 0.000 2.441 165 W HA -0.032 4.628 4.660 -0.000 0.000 0.302 165 W C 0.739 177.068 176.519 -0.316 0.000 1.191 165 W CA -0.432 56.645 57.345 -0.447 0.000 1.327 165 W CB -0.229 28.642 29.460 -0.983 0.000 1.128 165 W HN 0.152 nan 8.180 nan 0.000 0.522 166 D N -0.418 120.101 120.400 0.199 0.000 2.264 166 D HA 0.178 4.818 4.640 -0.000 0.000 0.250 166 D C 1.229 177.626 176.300 0.162 0.000 1.113 166 D CA 0.261 54.466 54.000 0.341 0.000 0.871 166 D CB 1.570 42.668 40.800 0.496 0.000 1.167 166 D HN 0.042 nan 8.370 nan 0.000 0.447 167 G N 1.591 110.471 108.800 0.133 0.000 2.623 167 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.214 167 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.214 167 G C 1.119 176.057 174.900 0.064 0.000 1.138 167 G CA -0.035 45.110 45.100 0.075 0.000 0.794 167 G HN 0.480 nan 8.290 nan 0.000 0.535 168 S N 0.427 116.180 115.700 0.088 0.000 2.607 168 S HA 0.196 4.666 4.470 -0.000 0.000 0.224 168 S C 0.689 175.322 174.600 0.054 0.000 0.969 168 S CA -0.035 58.203 58.200 0.065 0.000 0.927 168 S CB 0.184 63.428 63.200 0.074 0.000 0.772 168 S HN 0.223 nan 8.310 nan 0.000 0.533 169 S N 0.164 115.901 115.700 0.061 0.000 2.542 169 S HA 0.861 5.331 4.470 -0.000 0.000 0.293 169 S C 0.244 174.855 174.600 0.018 0.000 1.089 169 S CA -0.529 57.699 58.200 0.046 0.000 0.961 169 S CB 2.166 65.411 63.200 0.074 0.000 1.062 169 S HN 0.511 nan 8.310 nan 0.000 0.483 170 G N -0.188 108.614 108.800 0.003 0.000 2.344 170 G HA2 0.595 4.555 3.960 -0.000 0.000 0.282 170 G HA3 0.595 4.555 3.960 -0.000 0.000 0.282 170 G C -0.009 174.880 174.900 -0.018 0.000 1.281 170 G CA 0.360 45.450 45.100 -0.016 0.000 0.877 170 G HN 1.721 nan 8.290 nan 0.000 0.494 171 G N -1.817 106.967 108.800 -0.026 0.000 2.520 171 G HA2 0.309 4.269 3.960 -0.000 0.000 0.248 171 G HA3 0.309 4.269 3.960 -0.000 0.000 0.248 171 G C 0.590 175.477 174.900 -0.022 0.000 1.161 171 G CA 1.477 46.563 45.100 -0.023 0.000 0.946 171 G HN 2.347 nan 8.290 nan 0.000 0.565 172 V N -1.150 118.755 119.914 -0.015 0.000 2.994 172 V HA 0.850 4.970 4.120 -0.000 0.000 0.318 172 V C 0.664 176.750 176.094 -0.012 0.000 1.085 172 V CA -1.231 61.060 62.300 -0.015 0.000 0.998 172 V CB 1.787 33.603 31.823 -0.011 0.000 1.063 172 V HN 0.922 nan 8.190 nan 0.000 0.447 173 I N 2.075 122.635 120.570 -0.016 0.000 2.336 173 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 173 I C 0.233 176.343 176.117 -0.012 0.000 0.991 173 I CA -0.431 60.860 61.300 -0.014 0.000 1.227 173 I CB 1.365 39.350 38.000 -0.025 0.000 1.366 173 I HN 0.646 nan 8.210 nan 0.000 0.466 174 R N 6.952 127.451 120.500 -0.002 0.000 2.589 174 R HA 0.782 5.122 4.340 -0.000 0.000 0.293 174 R C -0.914 175.380 176.300 -0.009 0.000 0.963 174 R CA -0.767 55.332 56.100 -0.001 0.000 0.905 174 R CB 2.453 32.764 30.300 0.019 0.000 1.144 174 R HN 0.540 nan 8.270 nan 0.000 0.459 175 M N 1.248 120.829 119.600 -0.031 0.000 2.631 175 M HA 0.515 4.995 4.480 -0.000 0.000 0.288 175 M C -1.253 174.984 176.300 -0.104 0.000 1.260 175 M CA -1.176 54.094 55.300 -0.050 0.000 0.842 175 M CB 2.826 35.395 32.600 -0.053 0.000 1.743 175 M HN 0.213 nan 8.290 nan 0.000 0.461 176 V N 2.054 121.879 119.914 -0.147 0.000 2.567 176 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 176 V C -0.919 175.039 176.094 -0.227 0.000 1.047 176 V CA -0.769 61.352 62.300 -0.298 0.000 0.880 176 V CB 2.249 33.740 31.823 -0.553 0.000 1.009 176 V HN 0.643 nan 8.190 nan 0.000 0.429 177 V N 6.096 125.896 119.914 -0.191 0.000 2.370 177 V HA 0.513 4.633 4.120 -0.000 0.000 0.279 177 V C -0.504 175.525 176.094 -0.107 0.000 1.029 177 V CA -0.620 61.636 62.300 -0.074 0.000 0.870 177 V CB 1.365 33.169 31.823 -0.032 0.000 0.984 177 V HN 0.531 nan 8.190 nan 0.000 0.451 178 L N 6.017 127.211 121.223 -0.048 0.000 2.318 178 L HA 0.725 5.065 4.340 -0.000 0.000 0.277 178 L C 0.380 177.094 176.870 -0.260 0.000 1.008 178 L CA 0.390 55.176 54.840 -0.090 0.000 0.846 178 L CB 1.426 43.503 42.059 0.030 0.000 1.220 178 L HN 1.015 nan 8.230 nan 0.000 0.423 179 T N -1.146 113.121 114.554 -0.478 0.000 2.838 179 T HA 0.692 5.042 4.350 -0.000 0.000 0.292 179 T C 1.054 175.148 174.700 -1.011 0.000 1.113 179 T CA -0.132 61.399 62.100 -0.948 0.000 1.008 179 T CB 1.392 70.005 68.868 -0.424 0.000 1.259 179 T HN 0.284 nan 8.240 nan 0.000 0.520 180 A N 0.697 122.944 122.820 -0.955 0.000 1.917 180 A HA 0.359 4.679 4.320 -0.000 0.000 0.219 180 A C 1.719 179.232 177.584 -0.119 0.000 1.182 180 A CA 1.592 53.484 52.037 -0.240 0.000 0.633 180 A CB -1.564 17.441 19.000 0.008 0.000 0.819 180 A HN 1.459 nan 8.150 nan 0.000 0.448 184 V N 0.980 120.873 119.914 -0.035 0.000 2.525 184 V HA 0.651 4.771 4.120 -0.000 0.000 0.299 184 V C -0.681 175.364 176.094 -0.082 0.000 1.034 184 V CA -0.509 61.746 62.300 -0.074 0.000 0.863 184 V CB 1.549 33.363 31.823 -0.015 0.000 0.999 184 V HN 0.775 nan 8.190 nan 0.000 0.423 185 E N 4.331 124.458 120.200 -0.123 0.000 2.210 185 E HA 0.513 4.863 4.350 -0.000 0.000 0.266 185 E C -0.875 175.646 176.600 -0.132 0.000 0.883 185 E CA -0.928 55.414 56.400 -0.096 0.000 0.761 185 E CB 1.466 31.123 29.700 -0.073 0.000 1.156 185 E HN 0.457 nan 8.360 nan 0.000 0.412 186 R N 4.374 124.819 120.500 -0.091 0.000 2.294 186 R HA 0.620 4.960 4.340 -0.000 0.000 0.319 186 R C -0.551 175.714 176.300 -0.059 0.000 0.984 186 R CA -0.295 55.755 56.100 -0.085 0.000 0.861 186 R CB 0.321 30.600 30.300 -0.035 0.000 1.104 186 R HN 0.647 nan 8.270 nan 0.000 0.451 187 L N 0.000 121.182 121.223 -0.069 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 187 L CB 0.000 42.062 42.059 0.006 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502