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 2gpl_1_N DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV 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 0.000 174.729 174.700 0.048 0.000 1.109 1 T CA 0.000 62.126 62.100 0.043 0.000 1.349 1 T CB 0.000 68.890 68.868 0.037 0.000 0.612 2 S N 2.960 118.684 115.700 0.041 0.000 2.605 2 S HA 0.829 5.299 4.470 -0.000 0.000 0.308 2 S C -0.426 174.188 174.600 0.023 0.000 1.113 2 S CA -0.798 57.424 58.200 0.038 0.000 1.049 2 S CB 0.487 63.713 63.200 0.044 0.000 1.001 2 S HN 0.723 nan 8.310 nan 0.000 0.480 3 I N 0.851 121.432 120.570 0.018 0.000 2.802 3 I HA 0.814 4.984 4.170 -0.000 0.000 0.298 3 I C -0.901 175.222 176.117 0.010 0.000 1.176 3 I CA -1.185 60.126 61.300 0.018 0.000 1.025 3 I CB 2.160 40.176 38.000 0.026 0.000 1.243 3 I HN 0.722 nan 8.210 nan 0.000 0.424 4 M N 3.551 123.163 119.600 0.019 0.000 2.603 4 M HA 0.934 5.414 4.480 -0.000 0.000 0.275 4 M C -2.046 174.294 176.300 0.067 0.000 1.226 4 M CA -0.675 54.646 55.300 0.035 0.000 0.870 4 M CB 2.420 35.038 32.600 0.029 0.000 1.716 4 M HN 0.840 nan 8.290 nan 0.000 0.482 5 A N 1.680 124.560 122.820 0.100 0.000 2.381 5 A HA 0.786 5.106 4.320 -0.000 0.000 0.299 5 A C -1.411 176.292 177.584 0.199 0.000 1.049 5 A CA -0.691 51.421 52.037 0.126 0.000 0.715 5 A CB 1.786 20.843 19.000 0.095 0.000 1.222 5 A HN 0.740 nan 8.150 nan 0.000 0.428 6 V N 2.013 122.077 119.914 0.250 0.000 2.540 6 V HA 0.652 4.772 4.120 -0.000 0.000 0.302 6 V C 0.456 176.769 176.094 0.364 0.000 1.035 6 V CA -0.349 62.160 62.300 0.349 0.000 0.873 6 V CB 1.767 33.860 31.823 0.449 0.000 0.992 6 V HN 1.054 nan 8.190 nan 0.000 0.428 7 T N 2.315 117.075 114.554 0.343 0.000 2.845 7 T HA 0.795 5.145 4.350 -0.000 0.000 0.288 7 T C -0.630 174.294 174.700 0.373 0.000 0.980 7 T CA -0.343 61.924 62.100 0.278 0.000 1.071 7 T CB 1.025 69.991 68.868 0.164 0.000 0.941 7 T HN 0.718 nan 8.240 nan 0.000 0.487 8 F N -0.555 119.468 119.950 0.120 0.000 2.706 8 F HA 0.622 5.149 4.527 -0.000 0.000 0.328 8 F C 0.054 175.883 175.800 0.048 0.000 1.123 8 F CA -1.940 56.097 58.000 0.062 0.000 0.978 8 F CB 1.412 40.434 39.000 0.036 0.000 1.404 8 F HN 0.638 nan 8.300 nan 0.000 0.497 9 K N 2.430 122.901 120.400 0.118 0.000 2.216 9 K HA -0.164 4.156 4.320 -0.000 0.000 0.252 9 K C 0.806 177.287 176.600 -0.197 0.000 1.335 9 K CA 0.144 56.432 56.287 0.002 0.000 1.323 9 K CB 0.161 32.738 32.500 0.129 0.000 0.776 9 K HN 0.677 nan 8.250 nan 0.000 0.491 10 K N 3.371 123.701 120.400 -0.117 0.000 3.032 10 K HA -0.153 4.167 4.320 -0.000 0.000 0.233 10 K C 0.292 176.837 176.600 -0.092 0.000 0.779 10 K CA 1.049 57.293 56.287 -0.072 0.000 0.962 10 K CB -0.709 31.767 32.500 -0.040 0.000 0.823 10 K HN 0.775 nan 8.250 nan 0.000 0.444 11 G N -1.337 106.889 108.800 -0.958 0.000 3.259 11 G HA2 0.412 4.372 3.960 -0.000 0.000 0.193 11 G HA3 0.412 4.372 3.960 -0.000 0.000 0.193 11 G C -0.844 173.832 174.900 -0.373 0.000 1.457 11 G CA 0.137 44.992 45.100 -0.408 0.000 0.771 11 G HN 0.187 nan 8.290 nan 0.000 0.765 12 V N -0.131 119.733 119.914 -0.084 0.000 3.167 12 V HA 0.638 4.758 4.120 -0.000 0.000 0.293 12 V C -1.799 174.487 176.094 0.320 0.000 1.379 12 V CA -0.776 61.656 62.300 0.220 0.000 1.019 12 V CB 2.078 33.998 31.823 0.163 0.000 1.115 12 V HN 0.521 nan 8.190 nan 0.000 0.442 13 I N 5.239 125.994 120.570 0.308 0.000 2.582 13 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 13 I C -1.385 174.796 176.117 0.107 0.000 1.066 13 I CA -0.804 60.594 61.300 0.163 0.000 1.053 13 I CB 2.018 40.087 38.000 0.115 0.000 1.241 13 I HN 0.364 nan 8.210 nan 0.000 0.421 14 L N 4.511 125.756 121.223 0.037 0.000 2.317 14 L HA 0.845 5.185 4.340 -0.000 0.000 0.281 14 L C 0.359 177.241 176.870 0.019 0.000 1.024 14 L CA -0.019 54.847 54.840 0.044 0.000 0.810 14 L CB 1.772 43.862 42.059 0.051 0.000 1.240 14 L HN 0.697 nan 8.230 nan 0.000 0.427 15 G N 0.836 109.654 108.800 0.029 0.000 2.619 15 G HA2 0.918 4.878 3.960 -0.000 0.000 0.296 15 G HA3 0.918 4.878 3.960 -0.000 0.000 0.296 15 G C -1.839 173.072 174.900 0.017 0.000 1.334 15 G CA -0.210 44.896 45.100 0.011 0.000 0.934 15 G HN 0.864 nan 8.290 nan 0.000 0.476 16 A N 0.719 123.546 122.820 0.012 0.000 2.586 16 A HA 0.658 4.978 4.320 -0.000 0.000 0.291 16 A C -1.331 176.258 177.584 0.008 0.000 1.062 16 A CA -0.621 51.426 52.037 0.017 0.000 0.666 16 A CB 1.321 20.343 19.000 0.037 0.000 1.281 16 A HN 0.966 nan 8.150 nan 0.000 0.421 17 D N 0.492 120.896 120.400 0.008 0.000 2.264 17 D HA 0.629 5.269 4.640 -0.000 0.000 0.249 17 D C 0.922 177.226 176.300 0.006 0.000 1.070 17 D CA 0.332 54.332 54.000 -0.001 0.000 0.912 17 D CB 1.633 42.432 40.800 -0.001 0.000 1.193 17 D HN 0.958 nan 8.370 nan 0.000 0.427 18 L N -0.428 120.700 121.223 -0.159 0.000 2.155 18 L HA -0.178 4.162 4.340 -0.000 0.000 0.495 18 L C 0.473 177.264 176.870 -0.133 0.000 1.263 18 L CA 0.680 55.399 54.840 -0.201 0.000 3.265 18 L CB -1.067 40.692 42.059 -0.500 0.000 1.006 18 L HN 0.882 nan 8.230 nan 0.000 0.808 19 R N 0.520 121.014 120.500 -0.009 0.000 8.489 19 R HA 0.142 4.482 4.340 -0.000 0.000 0.247 19 R C -1.420 174.873 176.300 -0.012 0.000 0.818 19 R CA 0.618 56.706 56.100 -0.021 0.000 2.069 19 R CB -0.374 29.910 30.300 -0.027 0.000 1.126 19 R HN 0.421 nan 8.270 nan 0.000 1.010 20 T N 1.164 115.704 114.554 -0.024 0.000 2.841 20 T HA 0.688 5.038 4.350 -0.000 0.000 0.285 20 T C -0.113 174.570 174.700 -0.029 0.000 0.991 20 T CA -0.211 61.883 62.100 -0.009 0.000 0.966 20 T CB 1.862 70.733 68.868 0.004 0.000 0.962 20 T HN 0.627 nan 8.240 nan 0.000 0.438 21 T N -0.816 113.735 114.554 -0.006 0.000 2.924 21 T HA 0.768 5.118 4.350 -0.000 0.000 0.291 21 T C -0.166 174.559 174.700 0.042 0.000 1.045 21 T CA -0.976 61.123 62.100 -0.002 0.000 1.015 21 T CB 1.675 70.545 68.868 0.005 0.000 1.103 21 T HN 0.848 nan 8.240 nan 0.000 0.496 22 T N -0.979 113.624 114.554 0.081 0.000 3.141 22 T HA 0.671 5.021 4.350 -0.000 0.000 0.377 22 T C 0.861 175.627 174.700 0.110 0.000 1.258 22 T CA -0.102 62.057 62.100 0.099 0.000 1.263 22 T CB 0.159 69.106 68.868 0.132 0.000 1.066 22 T HN 1.762 nan 8.240 nan 0.000 0.546 23 G N 2.631 111.478 108.800 0.078 0.000 2.509 23 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.256 23 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.256 23 G C 0.945 175.892 174.900 0.078 0.000 1.152 23 G CA -0.063 45.081 45.100 0.075 0.000 0.951 23 G HN 1.550 nan 8.290 nan 0.000 0.559 24 A N -0.954 121.921 122.820 0.092 0.000 2.238 24 A HA 0.550 4.870 4.320 -0.000 0.000 0.210 24 A C 0.789 178.440 177.584 0.113 0.000 1.179 24 A CA 1.355 53.442 52.037 0.083 0.000 0.827 24 A CB -0.088 18.957 19.000 0.074 0.000 0.856 24 A HN 1.516 nan 8.150 nan 0.000 0.488 25 Y N 0.438 120.746 120.300 0.014 0.000 2.316 25 Y HA 0.495 5.045 4.550 -0.000 0.000 0.331 25 Y C -0.109 175.799 175.900 0.013 0.000 1.083 25 Y CA -1.270 56.837 58.100 0.011 0.000 1.206 25 Y CB 0.410 38.876 38.460 0.010 0.000 1.195 25 Y HN 0.129 nan 8.280 nan 0.000 0.497 26 I N 7.618 127.764 120.570 -0.708 0.000 2.269 26 I HA 0.180 4.350 4.170 -0.000 0.000 0.293 26 I C 1.078 176.729 176.117 -0.776 0.000 1.106 26 I CA 0.015 61.000 61.300 -0.524 0.000 1.248 26 I CB 0.738 38.538 38.000 -0.333 0.000 1.444 26 I HN 0.907 nan 8.210 nan 0.000 0.497 27 A N 5.338 127.925 122.820 -0.389 0.000 1.933 27 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 27 A C 1.019 178.546 177.584 -0.095 0.000 1.175 27 A CA 1.462 53.419 52.037 -0.134 0.000 0.628 27 A CB -0.162 18.866 19.000 0.047 0.000 0.814 27 A HN 0.676 nan 8.150 nan 0.000 0.444 28 N N -1.510 117.129 118.700 -0.101 0.000 2.478 28 N HA 0.233 4.973 4.740 -0.000 0.000 0.291 28 N C 0.177 175.646 175.510 -0.068 0.000 1.090 28 N CA -0.459 52.556 53.050 -0.058 0.000 0.911 28 N CB 1.266 39.744 38.487 -0.015 0.000 1.546 28 N HN 0.313 nan 8.380 nan 0.000 0.500 29 R N 1.364 121.826 120.500 -0.064 0.000 2.362 29 R HA 0.201 4.541 4.340 -0.000 0.000 0.227 29 R C 0.275 176.556 176.300 -0.032 0.000 0.905 29 R CA 0.394 56.460 56.100 -0.057 0.000 1.067 29 R CB -0.063 30.198 30.300 -0.066 0.000 1.078 29 R HN 0.203 nan 8.270 nan 0.000 0.516 30 V N -1.746 118.157 119.914 -0.019 0.000 2.909 30 V HA 0.303 4.423 4.120 -0.000 0.000 0.362 30 V C -0.163 175.936 176.094 0.007 0.000 1.356 30 V CA -0.754 61.543 62.300 -0.005 0.000 1.195 30 V CB 0.281 32.103 31.823 -0.002 0.000 1.256 30 V HN 0.014 nan 8.190 nan 0.000 0.567 31 T N 2.089 116.648 114.554 0.007 0.000 2.932 31 T HA 0.185 4.535 4.350 -0.000 0.000 0.312 31 T C -0.162 174.558 174.700 0.033 0.000 1.071 31 T CA 0.918 63.031 62.100 0.020 0.000 1.128 31 T CB 0.900 69.780 68.868 0.019 0.000 0.984 31 T HN 0.679 nan 8.240 nan 0.000 0.549 32 D N 1.058 121.487 120.400 0.048 0.000 2.472 32 D HA 0.230 4.870 4.640 -0.000 0.000 0.234 32 D C 0.523 176.872 176.300 0.083 0.000 1.088 32 D CA -0.621 53.421 54.000 0.070 0.000 0.882 32 D CB 0.615 41.466 40.800 0.084 0.000 1.037 32 D HN 0.363 nan 8.370 nan 0.000 0.520 33 K N 2.399 122.847 120.400 0.081 0.000 2.444 33 K HA 0.181 4.501 4.320 -0.000 0.000 0.193 33 K C 0.345 177.019 176.600 0.125 0.000 1.024 33 K CA 0.130 56.469 56.287 0.087 0.000 1.077 33 K CB 0.447 32.986 32.500 0.065 0.000 0.833 33 K HN 0.363 nan 8.250 nan 0.000 0.517 34 L N 2.151 123.476 121.223 0.170 0.000 2.268 34 L HA 0.169 4.509 4.340 -0.000 0.000 0.289 34 L C -0.304 176.780 176.870 0.357 0.000 1.064 34 L CA -0.228 54.782 54.840 0.283 0.000 0.824 34 L CB 0.904 43.133 42.059 0.283 0.000 1.202 34 L HN -0.069 nan 8.230 nan 0.000 0.433 35 T N 3.217 117.933 114.554 0.270 0.000 2.771 35 T HA 0.295 4.645 4.350 -0.000 0.000 0.281 35 T C 0.081 174.684 174.700 -0.163 0.000 0.982 35 T CA -0.557 61.589 62.100 0.077 0.000 0.978 35 T CB 1.622 70.537 68.868 0.080 0.000 0.930 35 T HN 0.411 nan 8.240 nan 0.000 0.447 36 R N 3.032 123.123 120.500 -0.681 0.000 2.216 36 R HA 0.301 4.641 4.340 -0.000 0.000 0.332 36 R C 0.979 176.986 176.300 -0.489 0.000 1.056 36 R CA -0.148 55.209 56.100 -1.237 0.000 0.901 36 R CB 0.413 29.762 30.300 -1.586 0.000 1.039 36 R HN 0.608 nan 8.270 nan 0.000 0.456 37 V N 0.573 120.326 119.914 -0.269 0.000 3.644 37 V HA 0.280 4.400 4.120 -0.000 0.000 0.267 37 V C 0.056 176.178 176.094 0.046 0.000 1.277 37 V CA 0.308 62.586 62.300 -0.036 0.000 1.096 37 V CB -0.397 31.498 31.823 0.119 0.000 0.828 37 V HN 0.794 nan 8.190 nan 0.000 0.446 38 H N -1.201 117.777 119.070 -0.153 0.000 2.967 38 H HA 0.321 4.877 4.556 -0.000 0.000 0.318 38 H C 0.302 175.624 175.328 -0.010 0.000 1.375 38 H CA -0.120 55.897 56.048 -0.052 0.000 1.132 38 H CB 1.251 31.026 29.762 0.022 0.000 1.848 38 H HN -0.087 nan 8.280 nan 0.000 0.524 39 D N 1.057 121.202 120.400 -0.424 0.000 2.154 39 D HA -0.167 4.473 4.640 -0.000 0.000 0.190 39 D C 0.168 176.617 176.300 0.248 0.000 1.003 39 D CA 1.673 55.609 54.000 -0.107 0.000 0.849 39 D CB 0.244 40.921 40.800 -0.205 0.000 0.942 39 D HN 0.336 nan 8.370 nan 0.000 0.446 40 K N -0.216 120.358 120.400 0.291 0.000 2.758 40 K HA 0.261 4.581 4.320 -0.000 0.000 0.208 40 K C -0.511 176.370 176.600 0.468 0.000 1.091 40 K CA -0.142 56.397 56.287 0.420 0.000 1.059 40 K CB 1.402 34.107 32.500 0.341 0.000 0.801 40 K HN 0.022 nan 8.250 nan 0.000 0.470 41 I N 0.886 121.753 120.570 0.495 0.000 2.468 41 I HA 0.343 4.513 4.170 -0.000 0.000 0.285 41 I C -0.950 175.415 176.117 0.412 0.000 1.039 41 I CA -0.542 61.002 61.300 0.407 0.000 1.074 41 I CB 0.859 39.024 38.000 0.275 0.000 1.228 41 I HN 0.064 nan 8.210 nan 0.000 0.436 42 W N 5.706 127.095 121.300 0.148 0.000 2.992 42 W HA 0.703 5.363 4.660 -0.000 0.000 0.342 42 W C -0.242 176.332 176.519 0.090 0.000 1.176 42 W CA -0.459 56.962 57.345 0.127 0.000 1.118 42 W CB 1.570 31.093 29.460 0.104 0.000 1.457 42 W HN 0.673 nan 8.180 nan 0.000 0.573 43 C N -0.679 118.799 119.300 0.297 0.000 3.173 43 C HA 0.869 5.329 4.460 -0.000 0.000 0.310 43 C C -0.833 174.229 174.990 0.120 0.000 1.306 43 C CA -1.045 58.038 59.018 0.108 0.000 1.426 43 C CB 0.811 28.499 27.740 -0.087 0.000 1.800 43 C HN 0.662 nan 8.230 nan 0.000 0.470 44 C N 2.212 121.540 119.300 0.046 0.000 2.322 44 C HA 0.732 5.192 4.460 -0.000 0.000 0.324 44 C C 0.347 175.351 174.990 0.024 0.000 1.284 44 C CA -0.365 58.688 59.018 0.058 0.000 1.606 44 C CB 0.234 28.004 27.740 0.049 0.000 2.251 44 C HN 0.952 nan 8.230 nan 0.000 0.502 45 R N 2.009 122.539 120.500 0.049 0.000 2.428 45 R HA 0.684 5.024 4.340 -0.000 0.000 0.294 45 R C -0.220 176.105 176.300 0.043 0.000 1.000 45 R CA 0.043 56.171 56.100 0.047 0.000 0.960 45 R CB 1.557 31.900 30.300 0.073 0.000 1.076 45 R HN 0.888 nan 8.270 nan 0.000 0.475 46 S N 0.487 116.211 115.700 0.039 0.000 2.536 46 S HA 0.841 5.311 4.470 -0.000 0.000 0.271 46 S C 0.015 174.640 174.600 0.041 0.000 1.134 46 S CA -0.084 58.138 58.200 0.037 0.000 0.897 46 S CB 2.337 65.555 63.200 0.030 0.000 1.094 46 S HN 0.988 nan 8.310 nan 0.000 0.473 47 G N 1.545 110.368 108.800 0.039 0.000 2.408 47 G HA2 0.085 4.045 3.960 -0.000 0.000 0.204 47 G HA3 0.085 4.045 3.960 -0.000 0.000 0.204 47 G C -0.116 174.808 174.900 0.041 0.000 1.186 47 G CA -0.243 44.881 45.100 0.039 0.000 1.139 47 G HN 2.004 nan 8.290 nan 0.000 0.563 48 S N 1.174 116.899 115.700 0.042 0.000 2.498 48 S HA 0.525 4.995 4.470 -0.000 0.000 0.281 48 S C 1.725 176.352 174.600 0.045 0.000 1.265 48 S CA 0.720 58.944 58.200 0.040 0.000 1.071 48 S CB 0.834 64.057 63.200 0.038 0.000 0.894 48 S HN 2.108 nan 8.310 nan 0.000 0.491 49 A N 5.833 128.678 122.820 0.043 0.000 1.902 49 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 49 A C 2.425 180.036 177.584 0.044 0.000 1.181 49 A CA 1.815 53.879 52.037 0.045 0.000 0.623 49 A CB -1.419 17.605 19.000 0.040 0.000 0.818 49 A HN 1.263 nan 8.150 nan 0.000 0.443 50 A N 0.017 122.860 122.820 0.038 0.000 1.877 50 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 50 A C 1.809 179.415 177.584 0.038 0.000 1.186 50 A CA 1.951 54.009 52.037 0.034 0.000 0.620 50 A CB -0.598 18.419 19.000 0.028 0.000 0.822 50 A HN 0.472 nan 8.150 nan 0.000 0.443 51 D N -0.489 119.937 120.400 0.042 0.000 2.097 51 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 51 D C 2.378 178.719 176.300 0.068 0.000 0.984 51 D CA 2.231 56.261 54.000 0.049 0.000 0.826 51 D CB -0.735 40.094 40.800 0.048 0.000 0.973 51 D HN 0.624 nan 8.370 nan 0.000 0.460 52 T N -1.351 113.250 114.554 0.078 0.000 2.821 52 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 52 T C 1.944 176.709 174.700 0.110 0.000 1.046 52 T CA 0.933 63.099 62.100 0.109 0.000 1.139 52 T CB -0.268 68.660 68.868 0.100 0.000 0.871 52 T HN 0.112 nan 8.240 nan 0.000 0.454 53 Q N 0.938 120.784 119.800 0.077 0.000 2.050 53 Q HA 0.045 4.385 4.340 -0.000 0.000 0.202 53 Q C 2.852 178.884 176.000 0.053 0.000 0.980 53 Q CA 1.526 57.367 55.803 0.064 0.000 0.840 53 Q CB -0.477 28.289 28.738 0.046 0.000 0.898 53 Q HN 0.729 nan 8.270 nan 0.000 0.424 54 A N 0.867 123.713 122.820 0.043 0.000 1.902 54 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 54 A C 2.023 179.623 177.584 0.028 0.000 1.181 54 A CA 1.218 53.271 52.037 0.027 0.000 0.623 54 A CB -0.668 18.345 19.000 0.021 0.000 0.818 54 A HN 0.312 nan 8.150 nan 0.000 0.443 55 I N -0.321 120.280 120.570 0.052 0.000 2.179 55 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 55 I C 3.007 179.116 176.117 -0.014 0.000 1.088 55 I CA 1.036 62.361 61.300 0.040 0.000 1.357 55 I CB -0.403 37.672 38.000 0.125 0.000 1.051 55 I HN 0.369 nan 8.210 nan 0.000 0.409 56 A N 0.743 123.614 122.820 0.084 0.000 1.865 56 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 56 A C 1.950 179.534 177.584 -0.001 0.000 1.191 56 A CA 2.291 54.379 52.037 0.084 0.000 0.623 56 A CB -0.764 18.333 19.000 0.161 0.000 0.826 56 A HN 0.349 nan 8.150 nan 0.000 0.444 57 D N -0.093 120.316 120.400 0.016 0.000 2.158 57 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 57 D C 1.760 178.072 176.300 0.021 0.000 0.995 57 D CA 1.290 55.297 54.000 0.011 0.000 0.846 57 D CB -0.349 40.455 40.800 0.006 0.000 0.941 57 D HN 0.554 nan 8.370 nan 0.000 0.456 58 I N -0.021 120.554 120.570 0.008 0.000 2.286 58 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 58 I C 2.333 178.509 176.117 0.099 0.000 1.104 58 I CA 0.426 61.764 61.300 0.063 0.000 1.397 58 I CB -0.001 38.032 38.000 0.054 0.000 1.072 58 I HN -0.112 nan 8.210 nan 0.000 0.417 59 V N 0.600 120.457 119.914 -0.095 0.000 2.343 59 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 59 V C 2.476 178.524 176.094 -0.076 0.000 1.051 59 V CA 2.135 64.307 62.300 -0.214 0.000 1.036 59 V CB -0.691 30.671 31.823 -0.770 0.000 0.654 59 V HN 0.526 nan 8.190 nan 0.000 0.451 60 Q N -0.639 119.136 119.800 -0.041 0.000 2.096 60 Q HA -0.289 4.051 4.340 -0.000 0.000 0.204 60 Q C 2.258 178.273 176.000 0.025 0.000 0.982 60 Q CA 2.458 58.263 55.803 0.004 0.000 0.850 60 Q CB -0.407 28.337 28.738 0.010 0.000 0.901 60 Q HN 0.782 nan 8.270 nan 0.000 0.422 61 Y N 0.118 120.383 120.300 -0.058 0.000 2.181 61 Y HA -0.284 4.266 4.550 -0.000 0.000 0.288 61 Y C 2.077 177.918 175.900 -0.097 0.000 1.146 61 Y CA 2.134 60.180 58.100 -0.091 0.000 1.164 61 Y CB -0.438 37.934 38.460 -0.146 0.000 0.982 61 Y HN 0.276 nan 8.280 nan 0.000 0.515 62 H N 0.291 119.174 119.070 -0.311 0.000 2.321 62 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 62 H C 2.340 177.533 175.328 -0.224 0.000 1.087 62 H CA 2.106 57.947 56.048 -0.344 0.000 1.319 62 H CB -0.361 29.312 29.762 -0.148 0.000 1.379 62 H HN 0.393 nan 8.280 nan 0.000 0.501 63 L N 0.506 121.703 121.223 -0.043 0.000 2.201 63 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 63 L C 2.509 179.353 176.870 -0.044 0.000 1.105 63 L CA 1.190 55.973 54.840 -0.094 0.000 0.775 63 L CB -0.349 41.595 42.059 -0.192 0.000 0.913 63 L HN 0.318 nan 8.230 nan 0.000 0.440 64 E N 0.722 120.891 120.200 -0.051 0.000 2.107 64 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 64 E C 2.194 178.745 176.600 -0.080 0.000 0.982 64 E CA 0.813 57.203 56.400 -0.017 0.000 0.809 64 E CB 0.060 29.747 29.700 -0.022 0.000 0.756 64 E HN 0.294 nan 8.360 nan 0.000 0.459 65 L N 0.126 121.229 121.223 -0.200 0.000 2.179 65 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 65 L C 2.058 178.849 176.870 -0.133 0.000 1.096 65 L CA 1.463 56.175 54.840 -0.214 0.000 0.779 65 L CB -0.647 41.190 42.059 -0.370 0.000 0.922 65 L HN 0.268 nan 8.230 nan 0.000 0.443 66 Y N -0.151 120.067 120.300 -0.138 0.000 2.114 66 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 66 Y C 2.400 178.241 175.900 -0.098 0.000 1.143 66 Y CA 2.432 60.515 58.100 -0.028 0.000 1.135 66 Y CB -0.498 37.986 38.460 0.040 0.000 0.980 66 Y HN 0.150 nan 8.280 nan 0.000 0.499 67 T N -0.431 114.214 114.554 0.153 0.000 2.684 67 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 67 T C 2.067 176.725 174.700 -0.071 0.000 1.036 67 T CA 1.826 63.982 62.100 0.094 0.000 1.148 67 T CB -0.595 68.371 68.868 0.164 0.000 0.863 67 T HN 0.355 nan 8.240 nan 0.000 0.436 68 S N 1.198 116.831 115.700 -0.110 0.000 2.402 68 S HA -0.183 4.287 4.470 -0.000 0.000 0.233 68 S C 2.147 176.584 174.600 -0.272 0.000 1.030 68 S CA 1.375 59.483 58.200 -0.153 0.000 1.003 68 S CB -0.266 62.847 63.200 -0.144 0.000 0.813 68 S HN 0.615 nan 8.310 nan 0.000 0.477 69 Q N -1.709 117.779 119.800 -0.520 0.000 2.390 69 Q HA 0.202 4.542 4.340 -0.000 0.000 0.216 69 Q C -0.151 175.348 176.000 -0.834 0.000 0.916 69 Q CA 0.464 55.773 55.803 -0.823 0.000 0.911 69 Q CB 0.358 28.251 28.738 -1.409 0.000 1.035 69 Q HN 0.574 nan 8.270 nan 0.000 0.541 73 T N 3.225 117.906 114.554 0.212 0.000 2.871 73 T HA 0.387 4.737 4.350 -0.000 0.000 0.296 73 T C -1.806 173.027 174.700 0.221 0.000 0.998 73 T CA 0.175 62.413 62.100 0.230 0.000 1.162 73 T CB 0.867 69.869 68.868 0.223 0.000 0.947 73 T HN 0.489 nan 8.240 nan 0.000 0.536 74 P HA 0.270 nan 4.420 nan 0.000 0.281 74 P C -0.265 176.956 177.300 -0.132 0.000 1.249 74 P CA -0.682 62.289 63.100 -0.214 0.000 0.810 74 P CB 0.884 32.140 31.700 -0.740 0.000 1.008 75 S N 0.454 116.074 115.700 -0.134 0.000 2.614 75 S HA 0.134 4.604 4.470 -0.000 0.000 0.265 75 S C 1.283 175.837 174.600 -0.077 0.000 1.303 75 S CA -0.143 58.018 58.200 -0.064 0.000 1.000 75 S CB -0.266 62.906 63.200 -0.046 0.000 0.935 75 S HN 0.463 nan 8.310 nan 0.000 0.551 76 T N 0.610 115.167 114.554 0.006 0.000 2.867 76 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 76 T C 1.607 176.247 174.700 -0.100 0.000 1.057 76 T CA 1.537 63.669 62.100 0.053 0.000 1.136 76 T CB -0.442 68.549 68.868 0.205 0.000 0.874 76 T HN 0.817 nan 8.240 nan 0.000 0.466 77 E N 0.490 120.609 120.200 -0.134 0.000 2.110 77 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 77 E C 2.052 178.447 176.600 -0.341 0.000 0.988 77 E CA 1.168 57.337 56.400 -0.385 0.000 0.804 77 E CB -0.016 29.597 29.700 -0.145 0.000 0.745 77 E HN 0.333 nan 8.360 nan 0.000 0.458 78 T N 0.164 114.571 114.554 -0.245 0.000 2.821 78 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 78 T C 1.707 176.255 174.700 -0.254 0.000 1.046 78 T CA 1.072 63.009 62.100 -0.271 0.000 1.139 78 T CB -0.134 68.504 68.868 -0.382 0.000 0.871 78 T HN 0.310 nan 8.240 nan 0.000 0.454 79 A N 1.178 123.878 122.820 -0.201 0.000 1.930 79 A HA 0.251 4.571 4.320 -0.000 0.000 0.217 79 A C 2.576 180.195 177.584 0.059 0.000 1.175 79 A CA 1.623 53.618 52.037 -0.069 0.000 0.627 79 A CB -0.892 18.123 19.000 0.026 0.000 0.815 79 A HN 0.487 nan 8.150 nan 0.000 0.443 80 A N -0.902 121.854 122.820 -0.108 0.000 1.930 80 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 80 A C 2.436 179.965 177.584 -0.092 0.000 1.175 80 A CA 1.972 53.928 52.037 -0.134 0.000 0.627 80 A CB -0.813 17.826 19.000 -0.601 0.000 0.815 80 A HN 0.515 nan 8.150 nan 0.000 0.443 81 S N -0.662 114.933 115.700 -0.174 0.000 2.368 81 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 81 S C 1.896 176.437 174.600 -0.099 0.000 1.029 81 S CA 1.560 59.675 58.200 -0.142 0.000 0.988 81 S CB -0.397 62.702 63.200 -0.169 0.000 0.838 81 S HN 0.286 nan 8.310 nan 0.000 0.462 82 V N 1.020 120.860 119.914 -0.123 0.000 2.358 82 V HA -0.083 4.037 4.120 -0.000 0.000 0.246 82 V C 2.038 178.062 176.094 -0.117 0.000 1.047 82 V CA 1.766 63.957 62.300 -0.183 0.000 1.035 82 V CB -0.815 30.842 31.823 -0.278 0.000 0.658 82 V HN 0.475 nan 8.190 nan 0.000 0.452 83 F N 0.678 120.582 119.950 -0.077 0.000 2.102 83 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 83 F C 2.522 178.312 175.800 -0.016 0.000 1.105 83 F CA 2.172 60.154 58.000 -0.029 0.000 1.239 83 F CB -0.428 38.560 39.000 -0.020 0.000 0.991 83 F HN 0.010 nan 8.300 nan 0.000 0.474 84 K N 0.582 121.082 120.400 0.167 0.000 2.032 84 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 84 K C 2.072 178.727 176.600 0.092 0.000 1.048 84 K CA 1.936 58.279 56.287 0.093 0.000 0.927 84 K CB -0.364 32.135 32.500 -0.002 0.000 0.712 84 K HN 0.152 nan 8.250 nan 0.000 0.441 85 E N 0.948 121.170 120.200 0.036 0.000 2.070 85 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 85 E C 2.125 178.770 176.600 0.075 0.000 1.004 85 E CA 1.547 57.973 56.400 0.042 0.000 0.805 85 E CB -0.245 29.435 29.700 -0.034 0.000 0.744 85 E HN 0.360 nan 8.360 nan 0.000 0.451 86 L N -0.696 120.553 121.223 0.044 0.000 2.005 86 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 86 L C 2.662 179.581 176.870 0.083 0.000 1.072 86 L CA 1.285 56.154 54.840 0.049 0.000 0.744 86 L CB -0.591 41.480 42.059 0.021 0.000 0.895 86 L HN 0.296 nan 8.230 nan 0.000 0.433 87 C N -1.281 118.093 119.300 0.123 0.000 2.425 87 C HA -0.221 4.239 4.460 -0.000 0.000 0.277 87 C C 2.749 177.817 174.990 0.130 0.000 1.280 87 C CA 0.623 59.719 59.018 0.129 0.000 1.744 87 C CB -0.808 27.026 27.740 0.157 0.000 1.989 87 C HN 0.519 nan 8.230 nan 0.000 0.491 88 Y N 1.742 122.059 120.300 0.027 0.000 2.176 88 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 88 Y C 2.452 178.359 175.900 0.012 0.000 1.122 88 Y CA 1.866 59.976 58.100 0.016 0.000 1.128 88 Y CB -0.264 38.198 38.460 0.004 0.000 1.005 88 Y HN 0.129 nan 8.280 nan 0.000 0.509 89 E N 0.557 120.768 120.200 0.020 0.000 2.153 89 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 89 E C 0.621 177.160 176.600 -0.102 0.000 0.988 89 E CA 1.264 57.620 56.400 -0.073 0.000 0.811 89 E CB -0.207 29.518 29.700 0.042 0.000 0.746 89 E HN 0.464 nan 8.360 nan 0.000 0.466 90 N N 0.088 118.755 118.700 -0.054 0.000 2.328 90 N HA 0.010 4.750 4.740 -0.000 0.000 0.247 90 N C 0.613 176.097 175.510 -0.043 0.000 1.165 90 N CA 0.055 53.081 53.050 -0.041 0.000 0.873 90 N CB 0.570 39.055 38.487 -0.004 0.000 1.125 90 N HN 0.251 nan 8.380 nan 0.000 0.513 91 K N -0.419 119.928 120.400 -0.087 0.000 2.218 91 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 91 K C 0.177 176.751 176.600 -0.043 0.000 1.046 91 K CA 0.916 57.166 56.287 -0.061 0.000 0.933 91 K CB 0.117 32.552 32.500 -0.109 0.000 0.728 91 K HN -0.073 nan 8.250 nan 0.000 0.454 95 L N 0.691 121.921 121.223 0.011 0.000 2.370 95 L HA 0.614 4.954 4.340 -0.000 0.000 0.266 95 L C -0.334 176.553 176.870 0.029 0.000 1.002 95 L CA -0.415 54.440 54.840 0.025 0.000 0.818 95 L CB 2.454 44.535 42.059 0.036 0.000 1.325 95 L HN -0.169 nan 8.230 nan 0.000 0.418 96 T N 1.808 116.384 114.554 0.036 0.000 3.209 96 T HA 0.616 4.966 4.350 -0.000 0.000 0.366 96 T C -0.587 174.140 174.700 0.046 0.000 1.293 96 T CA -0.406 61.716 62.100 0.036 0.000 1.417 96 T CB 0.939 69.825 68.868 0.030 0.000 1.013 96 T HN 0.608 nan 8.240 nan 0.000 0.572 97 A N 1.362 124.215 122.820 0.055 0.000 2.374 97 A HA 0.877 5.197 4.320 -0.000 0.000 0.305 97 A C 0.092 177.712 177.584 0.061 0.000 1.053 97 A CA -0.896 51.180 52.037 0.065 0.000 0.726 97 A CB 1.457 20.512 19.000 0.091 0.000 1.229 97 A HN 0.692 nan 8.150 nan 0.000 0.431 98 G N 1.615 110.444 108.800 0.048 0.000 2.605 98 G HA2 0.585 4.545 3.960 -0.000 0.000 0.304 98 G HA3 0.585 4.545 3.960 -0.000 0.000 0.304 98 G C -0.842 174.066 174.900 0.014 0.000 1.333 98 G CA -0.274 44.847 45.100 0.036 0.000 0.973 98 G HN 0.636 nan 8.290 nan 0.000 0.507 99 I N 2.959 123.520 120.570 -0.015 0.000 2.509 99 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 99 I C -0.485 175.559 176.117 -0.122 0.000 1.020 99 I CA -1.004 60.236 61.300 -0.099 0.000 1.088 99 I CB 2.421 40.282 38.000 -0.231 0.000 1.267 99 I HN 0.152 nan 8.210 nan 0.000 0.430 100 I N 6.418 126.922 120.570 -0.110 0.000 2.339 100 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 100 I C -0.299 175.761 176.117 -0.094 0.000 0.994 100 I CA -0.661 60.600 61.300 -0.064 0.000 1.191 100 I CB 1.610 39.603 38.000 -0.012 0.000 1.343 100 I HN 0.152 nan 8.210 nan 0.000 0.458 101 V N 5.705 125.582 119.914 -0.061 0.000 2.370 101 V HA 0.710 4.830 4.120 -0.000 0.000 0.283 101 V C 0.325 176.501 176.094 0.136 0.000 1.023 101 V CA -0.523 61.767 62.300 -0.017 0.000 0.857 101 V CB 1.517 33.308 31.823 -0.053 0.000 0.985 101 V HN 0.872 nan 8.190 nan 0.000 0.443 102 A N 3.703 126.624 122.820 0.168 0.000 2.356 102 A HA 0.971 5.291 4.320 -0.000 0.000 0.310 102 A C -0.009 177.720 177.584 0.243 0.000 1.075 102 A CA -0.085 52.065 52.037 0.189 0.000 0.746 102 A CB 1.758 20.853 19.000 0.158 0.000 1.221 102 A HN 1.140 nan 8.150 nan 0.000 0.443 103 G N -0.249 108.688 108.800 0.229 0.000 2.690 103 G HA2 0.546 4.506 3.960 -0.000 0.000 0.291 103 G HA3 0.546 4.506 3.960 -0.000 0.000 0.291 103 G C -1.982 173.054 174.900 0.226 0.000 1.403 103 G CA -0.464 44.787 45.100 0.253 0.000 0.864 103 G HN 0.962 nan 8.290 nan 0.000 0.480 104 Y N 1.009 121.382 120.300 0.123 0.000 2.331 104 Y HA 0.556 5.106 4.550 -0.000 0.000 0.334 104 Y C 0.044 175.992 175.900 0.080 0.000 0.960 104 Y CA -0.518 57.624 58.100 0.071 0.000 1.130 104 Y CB 2.202 40.685 38.460 0.038 0.000 1.164 104 Y HN 0.715 nan 8.280 nan 0.000 0.458 105 D N 1.431 121.449 120.400 -0.637 0.000 3.180 105 D HA 0.141 4.781 4.640 -0.000 0.000 0.226 105 D C 0.421 176.270 176.300 -0.751 0.000 1.252 105 D CA 0.642 54.377 54.000 -0.442 0.000 1.287 105 D CB 0.413 41.089 40.800 -0.207 0.000 0.919 105 D HN 0.656 nan 8.370 nan 0.000 0.186 106 N N 0.583 119.203 118.700 -0.133 0.000 2.696 106 N HA -0.363 4.377 4.740 -0.000 0.000 0.241 106 N C 0.475 175.885 175.510 -0.166 0.000 1.107 106 N CA 1.723 54.704 53.050 -0.114 0.000 0.932 106 N CB -0.577 37.867 38.487 -0.072 0.000 1.163 106 N HN 0.548 nan 8.380 nan 0.000 0.595 107 K N -1.222 118.984 120.400 -0.322 0.000 1.909 107 K HA -0.227 4.093 4.320 -0.000 0.000 0.242 107 K C 0.330 176.762 176.600 -0.279 0.000 1.617 107 K CA 1.723 57.797 56.287 -0.354 0.000 0.522 107 K CB -1.547 30.901 32.500 -0.086 0.000 0.770 107 K HN 0.275 nan 8.250 nan 0.000 0.792 108 G N 1.167 109.951 108.800 -0.026 0.000 2.395 108 G HA2 0.502 4.462 3.960 -0.000 0.000 0.283 108 G HA3 0.502 4.462 3.960 -0.000 0.000 0.283 108 G C -1.062 173.840 174.900 0.005 0.000 1.178 108 G CA -0.219 44.909 45.100 0.046 0.000 0.837 108 G HN 0.433 nan 8.290 nan 0.000 0.518 109 E N 0.075 120.291 120.200 0.028 0.000 2.356 109 E HA 0.481 4.831 4.350 -0.000 0.000 0.275 109 E C -1.426 175.146 176.600 -0.047 0.000 0.904 109 E CA -0.745 55.628 56.400 -0.045 0.000 0.757 109 E CB 3.102 32.796 29.700 -0.010 0.000 1.232 109 E HN 0.256 nan 8.360 nan 0.000 0.442 110 V N 2.782 122.565 119.914 -0.218 0.000 2.577 110 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 110 V C -1.537 174.342 176.094 -0.358 0.000 1.042 110 V CA -0.716 61.496 62.300 -0.147 0.000 0.872 110 V CB 1.042 32.831 31.823 -0.057 0.000 0.998 110 V HN 0.572 nan 8.190 nan 0.000 0.423 111 Y N 1.693 121.991 120.300 -0.004 0.000 2.425 111 Y HA 0.627 5.177 4.550 -0.000 0.000 0.344 111 Y C 0.392 176.275 175.900 -0.028 0.000 0.969 111 Y CA -0.575 57.516 58.100 -0.014 0.000 1.052 111 Y CB 2.396 40.843 38.460 -0.021 0.000 1.215 111 Y HN 0.514 nan 8.280 nan 0.000 0.451 112 T N 4.712 119.350 114.554 0.140 0.000 2.823 112 T HA 0.667 5.017 4.350 -0.000 0.000 0.279 112 T C -0.868 173.909 174.700 0.129 0.000 0.998 112 T CA -0.507 61.646 62.100 0.088 0.000 0.994 112 T CB 0.234 69.130 68.868 0.046 0.000 0.960 112 T HN 0.524 nan 8.240 nan 0.000 0.448 113 I N 8.295 128.906 120.570 0.068 0.000 2.464 113 I HA 0.336 4.506 4.170 -0.000 0.000 0.277 113 I C -2.113 174.054 176.117 0.083 0.000 1.040 113 I CA -2.175 59.171 61.300 0.077 0.000 1.153 113 I CB 1.866 39.886 38.000 0.034 0.000 1.274 113 I HN 0.432 nan 8.210 nan 0.000 0.469 114 P HA 0.168 nan 4.420 nan 0.000 0.277 114 P C 0.991 178.345 177.300 0.089 0.000 1.271 114 P CA -0.553 62.603 63.100 0.093 0.000 0.795 114 P CB 1.601 33.359 31.700 0.098 0.000 1.101 115 L N 1.571 122.835 121.223 0.068 0.000 2.077 115 L HA -0.259 4.081 4.340 -0.000 0.000 0.231 115 L C 2.789 179.705 176.870 0.076 0.000 1.100 115 L CA 3.039 57.917 54.840 0.062 0.000 0.819 115 L CB -2.210 39.876 42.059 0.045 0.000 0.913 115 L HN 0.676 nan 8.230 nan 0.000 0.446 116 G N -2.582 106.271 108.800 0.088 0.000 2.485 116 G HA2 0.053 4.013 3.960 -0.000 0.000 0.221 116 G HA3 0.053 4.013 3.960 -0.000 0.000 0.221 116 G C 1.215 176.215 174.900 0.167 0.000 1.115 116 G CA 1.128 46.294 45.100 0.110 0.000 0.751 116 G HN 0.970 nan 8.290 nan 0.000 0.567 117 G N -1.150 107.749 108.800 0.164 0.000 2.154 117 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.186 117 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.186 117 G C 0.490 175.471 174.900 0.135 0.000 1.000 117 G CA 0.708 45.931 45.100 0.205 0.000 0.664 117 G HN 1.452 nan 8.290 nan 0.000 0.513 118 S N -0.792 114.960 115.700 0.087 0.000 2.632 118 S HA 0.798 5.268 4.470 -0.000 0.000 0.267 118 S C 0.167 174.679 174.600 -0.148 0.000 1.276 118 S CA -0.048 58.119 58.200 -0.055 0.000 0.998 118 S CB 2.465 65.666 63.200 0.001 0.000 0.953 118 S HN 1.291 nan 8.310 nan 0.000 0.547 119 V N 1.549 121.242 119.914 -0.368 0.000 2.680 119 V HA 0.569 4.689 4.120 -0.000 0.000 0.309 119 V C -0.777 174.964 176.094 -0.589 0.000 1.052 119 V CA -0.721 61.399 62.300 -0.299 0.000 0.908 119 V CB 1.400 33.139 31.823 -0.140 0.000 1.001 119 V HN 0.983 nan 8.190 nan 0.000 0.431 120 H N 2.413 121.531 119.070 0.079 0.000 2.934 120 H HA 0.416 4.972 4.556 -0.000 0.000 0.340 120 H C -0.880 174.470 175.328 0.037 0.000 1.008 120 H CA -0.718 55.357 56.048 0.045 0.000 1.317 120 H CB 2.564 32.322 29.762 -0.006 0.000 1.670 120 H HN 0.652 nan 8.280 nan 0.000 0.516 121 K N 4.294 124.739 120.400 0.075 0.000 2.227 121 K HA 0.535 4.855 4.320 -0.000 0.000 0.280 121 K C -1.000 175.509 176.600 -0.153 0.000 1.041 121 K CA -0.342 55.828 56.287 -0.195 0.000 0.905 121 K CB 0.605 32.971 32.500 -0.224 0.000 1.068 121 K HN 0.466 nan 8.250 nan 0.000 0.470 122 L N 4.671 125.766 121.223 -0.213 0.000 2.409 122 L HA 0.392 4.732 4.340 -0.000 0.000 0.255 122 L C -2.023 174.755 176.870 -0.152 0.000 1.027 122 L CA -2.250 52.486 54.840 -0.174 0.000 0.834 122 L CB 2.065 43.988 42.059 -0.227 0.000 1.426 122 L HN 0.464 nan 8.230 nan 0.000 0.411 123 P HA -0.079 nan 4.420 nan 0.000 0.218 123 P C -1.166 176.136 177.300 0.004 0.000 1.149 123 P CA 1.290 64.401 63.100 0.018 0.000 0.817 123 P CB 0.125 31.890 31.700 0.109 0.000 0.785 124 Y N -3.693 116.399 120.300 -0.347 0.000 2.656 124 Y HA 0.742 5.292 4.550 -0.000 0.000 0.334 124 Y C -2.000 173.773 175.900 -0.213 0.000 1.179 124 Y CA -1.907 56.026 58.100 -0.279 0.000 1.050 124 Y CB 0.579 38.767 38.460 -0.453 0.000 1.308 124 Y HN -0.146 nan 8.280 nan 0.000 0.456 125 A N 2.965 125.669 122.820 -0.193 0.000 2.574 125 A HA 0.808 5.128 4.320 -0.000 0.000 0.297 125 A C -1.736 175.778 177.584 -0.116 0.000 1.062 125 A CA -0.515 51.352 52.037 -0.285 0.000 0.686 125 A CB 1.631 20.533 19.000 -0.164 0.000 1.285 125 A HN 1.330 nan 8.150 nan 0.000 0.403 126 I N -1.562 118.897 120.570 -0.186 0.000 2.730 126 I HA 0.981 5.151 4.170 -0.000 0.000 0.298 126 I C -0.326 175.732 176.117 -0.097 0.000 1.089 126 I CA -0.761 60.467 61.300 -0.119 0.000 1.041 126 I CB 1.122 39.024 38.000 -0.163 0.000 1.235 126 I HN 1.501 nan 8.210 nan 0.000 0.423 127 A N 2.695 125.494 122.820 -0.035 0.000 2.564 127 A HA 0.961 5.281 4.320 -0.000 0.000 0.291 127 A C -0.242 177.353 177.584 0.018 0.000 1.102 127 A CA -0.181 51.858 52.037 0.004 0.000 0.660 127 A CB 0.836 19.838 19.000 0.004 0.000 1.283 127 A HN 2.594 nan 8.150 nan 0.000 0.430 128 G N -0.974 107.842 108.800 0.026 0.000 2.619 128 G HA2 0.336 4.296 3.960 -0.000 0.000 0.686 128 G HA3 0.336 4.296 3.960 -0.000 0.000 0.686 128 G C 0.773 175.687 174.900 0.023 0.000 1.256 128 G CA 0.424 45.541 45.100 0.028 0.000 0.826 128 G HN 2.272 nan 8.290 nan 0.000 0.619 129 S N -0.539 115.177 115.700 0.027 0.000 2.374 129 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 129 S C 2.551 177.150 174.600 -0.001 0.000 1.037 129 S CA 2.296 60.504 58.200 0.013 0.000 1.024 129 S CB -0.590 62.641 63.200 0.051 0.000 0.861 129 S HN 2.256 nan 8.310 nan 0.000 0.456 130 G N 1.380 110.231 108.800 0.085 0.000 2.598 130 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.215 130 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.215 130 G C 1.599 176.569 174.900 0.116 0.000 1.131 130 G CA 0.856 46.070 45.100 0.191 0.000 0.785 130 G HN 0.777 nan 8.290 nan 0.000 0.539 131 S N 1.211 116.936 115.700 0.042 0.000 2.419 131 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 131 S C 2.441 177.133 174.600 0.154 0.000 1.016 131 S CA 2.033 60.272 58.200 0.065 0.000 0.974 131 S CB -0.991 62.237 63.200 0.047 0.000 0.786 131 S HN 0.469 nan 8.310 nan 0.000 0.492 132 T N -0.392 114.136 114.554 -0.042 0.000 2.759 132 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 132 T C 1.318 175.977 174.700 -0.068 0.000 1.042 132 T CA 1.154 63.178 62.100 -0.127 0.000 1.140 132 T CB -0.961 67.584 68.868 -0.538 0.000 0.864 132 T HN 0.406 nan 8.240 nan 0.000 0.455 133 F N 1.983 122.034 119.950 0.168 0.000 2.604 133 F HA 0.323 4.850 4.527 -0.000 0.000 0.298 133 F C 1.899 177.788 175.800 0.148 0.000 1.131 133 F CA -0.555 57.508 58.000 0.105 0.000 1.457 133 F CB -0.600 38.469 39.000 0.115 0.000 1.095 133 F HN 0.371 nan 8.300 nan 0.000 0.574 134 I N -5.269 115.494 120.570 0.322 0.000 3.936 134 I HA 0.166 4.336 4.170 -0.000 0.000 0.330 134 I C 1.238 177.506 176.117 0.251 0.000 1.509 134 I CA -0.178 61.283 61.300 0.269 0.000 1.126 134 I CB -0.786 37.317 38.000 0.172 0.000 1.115 134 I HN -0.096 nan 8.210 nan 0.000 0.424 135 Y N 2.649 123.034 120.300 0.142 0.000 2.145 135 Y HA -0.075 4.475 4.550 -0.000 0.000 0.286 135 Y C 2.715 178.714 175.900 0.165 0.000 1.145 135 Y CA 2.275 60.452 58.100 0.129 0.000 1.148 135 Y CB -0.331 38.161 38.460 0.053 0.000 0.981 135 Y HN 0.325 nan 8.280 nan 0.000 0.507 136 G N -1.167 107.821 108.800 0.313 0.000 2.459 136 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.217 136 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.217 136 G C 1.495 176.537 174.900 0.236 0.000 1.183 136 G CA 1.135 46.374 45.100 0.233 0.000 0.776 136 G HN 0.452 nan 8.290 nan 0.000 0.552 137 Y N 1.044 121.442 120.300 0.163 0.000 2.030 137 Y HA -0.279 4.271 4.550 -0.000 0.000 0.274 137 Y C 3.061 179.091 175.900 0.216 0.000 1.153 137 Y CA 1.874 60.074 58.100 0.167 0.000 1.115 137 Y CB -0.753 37.800 38.460 0.155 0.000 0.969 137 Y HN 0.267 nan 8.280 nan 0.000 0.488 138 C N 0.155 119.675 119.300 0.366 0.000 2.401 138 C HA -0.228 4.232 4.460 -0.000 0.000 0.276 138 C C 2.475 177.638 174.990 0.289 0.000 1.233 138 C CA 1.658 60.915 59.018 0.398 0.000 1.753 138 C CB -1.370 26.609 27.740 0.399 0.000 2.029 138 C HN 0.725 nan 8.230 nan 0.000 0.478 139 D N 0.088 120.639 120.400 0.252 0.000 2.219 139 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 139 D C 2.220 178.586 176.300 0.109 0.000 0.970 139 D CA 1.006 55.137 54.000 0.218 0.000 0.851 139 D CB 0.022 40.940 40.800 0.196 0.000 0.943 139 D HN 0.303 nan 8.370 nan 0.000 0.488 140 K N -0.211 120.208 120.400 0.033 0.000 2.262 140 K HA 0.091 4.411 4.320 -0.000 0.000 0.200 140 K C 0.956 177.479 176.600 -0.128 0.000 1.049 140 K CA 0.545 56.807 56.287 -0.043 0.000 0.979 140 K CB -0.019 32.446 32.500 -0.059 0.000 0.773 140 K HN 0.185 nan 8.250 nan 0.000 0.474 141 N N -0.298 118.285 118.700 -0.195 0.000 2.236 141 N HA 0.042 4.782 4.740 -0.000 0.000 0.196 141 N C -0.305 174.947 175.510 -0.430 0.000 1.114 141 N CA -0.234 52.656 53.050 -0.267 0.000 0.859 141 N CB 0.216 38.493 38.487 -0.350 0.000 0.982 141 N HN -0.012 nan 8.380 nan 0.000 0.493 142 F N 1.781 121.374 119.950 -0.595 0.000 2.396 142 F HA 0.446 4.973 4.527 -0.000 0.000 0.343 142 F C -0.017 175.477 175.800 -0.509 0.000 1.104 142 F CA -0.657 56.777 58.000 -0.942 0.000 1.161 142 F CB 0.583 38.998 39.000 -0.975 0.000 1.146 142 F HN -0.234 nan 8.300 nan 0.000 0.522 143 R N 4.102 123.662 120.500 -1.566 0.000 2.673 143 R HA 0.256 4.596 4.340 -0.000 0.000 0.281 143 R C -1.128 174.368 176.300 -1.339 0.000 0.991 143 R CA -1.015 54.426 56.100 -1.098 0.000 0.896 143 R CB 2.088 32.031 30.300 -0.594 0.000 1.201 143 R HN 0.677 nan 8.270 nan 0.000 0.457 144 E N 1.141 120.881 120.200 -0.766 0.000 2.354 144 E HA 0.086 4.436 4.350 -0.000 0.000 0.269 144 E C -0.454 176.009 176.600 -0.228 0.000 1.036 144 E CA 0.034 56.198 56.400 -0.394 0.000 0.876 144 E CB 0.499 30.142 29.700 -0.095 0.000 1.009 144 E HN 0.572 nan 8.360 nan 0.000 0.416 145 N N 1.603 120.246 118.700 -0.094 0.000 2.815 145 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 145 N C -0.614 174.886 175.510 -0.016 0.000 1.110 145 N CA -0.073 52.963 53.050 -0.023 0.000 0.699 145 N CB -0.939 37.527 38.487 -0.035 0.000 1.040 145 N HN 0.408 nan 8.380 nan 0.000 0.555 146 M N 0.374 119.954 119.600 -0.033 0.000 2.157 146 M HA 0.162 4.642 4.480 -0.000 0.000 0.304 146 M C 1.236 177.580 176.300 0.074 0.000 1.171 146 M CA 0.092 55.357 55.300 -0.059 0.000 1.157 146 M CB 0.472 32.976 32.600 -0.159 0.000 1.403 146 M HN 0.273 nan 8.290 nan 0.000 0.473 147 S N -0.150 115.536 115.700 -0.023 0.000 2.672 147 S HA 0.247 4.717 4.470 -0.000 0.000 0.276 147 S C 0.730 175.172 174.600 -0.262 0.000 1.207 147 S CA -0.846 57.349 58.200 -0.008 0.000 1.002 147 S CB 1.402 64.583 63.200 -0.033 0.000 0.998 147 S HN 0.808 nan 8.310 nan 0.000 0.542 148 K N 0.977 121.187 120.400 -0.317 0.000 2.044 148 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 148 K C 1.709 178.078 176.600 -0.385 0.000 1.049 148 K CA 2.228 58.132 56.287 -0.640 0.000 0.927 148 K CB -0.446 31.901 32.500 -0.255 0.000 0.713 148 K HN 0.812 nan 8.250 nan 0.000 0.443 149 E N 0.488 120.567 120.200 -0.201 0.000 2.077 149 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 149 E C 1.996 178.522 176.600 -0.124 0.000 0.989 149 E CA 1.598 57.918 56.400 -0.132 0.000 0.800 149 E CB -0.015 29.636 29.700 -0.081 0.000 0.746 149 E HN 0.440 nan 8.360 nan 0.000 0.452 150 E N 0.279 120.396 120.200 -0.137 0.000 2.051 150 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 150 E C 2.150 178.699 176.600 -0.085 0.000 0.991 150 E CA 1.571 57.904 56.400 -0.112 0.000 0.799 150 E CB -0.123 29.499 29.700 -0.129 0.000 0.748 150 E HN 0.187 nan 8.360 nan 0.000 0.449 151 T N 0.923 115.375 114.554 -0.171 0.000 2.708 151 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 151 T C 2.091 176.781 174.700 -0.017 0.000 1.037 151 T CA 1.123 63.163 62.100 -0.099 0.000 1.146 151 T CB -0.244 68.403 68.868 -0.368 0.000 0.865 151 T HN -0.025 nan 8.240 nan 0.000 0.435 152 V N 1.929 121.773 119.914 -0.116 0.000 2.568 152 V HA -0.162 3.958 4.120 -0.000 0.000 0.253 152 V C 2.203 178.309 176.094 0.020 0.000 1.072 152 V CA 1.641 63.907 62.300 -0.056 0.000 1.084 152 V CB -0.541 31.231 31.823 -0.085 0.000 0.676 152 V HN 0.422 nan 8.190 nan 0.000 0.469 153 D N -0.796 119.627 120.400 0.039 0.000 2.137 153 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 153 D C 1.824 178.229 176.300 0.174 0.000 0.970 153 D CA 0.830 54.887 54.000 0.095 0.000 0.837 153 D CB -0.248 40.555 40.800 0.005 0.000 0.981 153 D HN 0.417 nan 8.370 nan 0.000 0.475 154 F N 1.810 121.759 119.950 -0.001 0.000 2.095 154 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 154 F C 2.063 177.944 175.800 0.135 0.000 1.104 154 F CA 1.262 59.297 58.000 0.059 0.000 1.232 154 F CB -0.527 38.476 39.000 0.004 0.000 0.987 154 F HN -0.122 nan 8.300 nan 0.000 0.475 155 I N 0.224 120.760 120.570 -0.056 0.000 2.226 155 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 155 I C 2.528 178.594 176.117 -0.085 0.000 1.100 155 I CA 1.742 62.943 61.300 -0.165 0.000 1.374 155 I CB -0.611 37.366 38.000 -0.038 0.000 1.057 155 I HN 0.133 nan 8.210 nan 0.000 0.413 156 K N 0.286 120.693 120.400 0.012 0.000 2.097 156 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 156 K C 2.120 178.702 176.600 -0.031 0.000 1.049 156 K CA 1.670 57.961 56.287 0.007 0.000 0.933 156 K CB -0.049 32.483 32.500 0.053 0.000 0.717 156 K HN 0.309 nan 8.250 nan 0.000 0.442 157 H N -0.489 118.533 119.070 -0.081 0.000 2.333 157 H HA 0.056 4.612 4.556 -0.000 0.000 0.302 157 H C 2.242 177.402 175.328 -0.281 0.000 1.075 157 H CA 1.691 57.664 56.048 -0.124 0.000 1.348 157 H CB -0.232 29.540 29.762 0.017 0.000 1.393 157 H HN 0.119 nan 8.280 nan 0.000 0.509 158 S N 0.331 115.935 115.700 -0.160 0.000 2.359 158 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 158 S C 2.250 176.745 174.600 -0.175 0.000 1.038 158 S CA 1.356 59.404 58.200 -0.253 0.000 1.051 158 S CB -0.460 62.548 63.200 -0.321 0.000 0.944 158 S HN 0.265 nan 8.310 nan 0.000 0.433 159 L N 1.744 122.884 121.223 -0.138 0.000 2.191 159 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 159 L C 2.637 179.451 176.870 -0.093 0.000 1.103 159 L CA 1.320 56.108 54.840 -0.086 0.000 0.769 159 L CB -0.831 41.185 42.059 -0.071 0.000 0.908 159 L HN 0.441 nan 8.230 nan 0.000 0.438 160 S N -1.481 114.133 115.700 -0.143 0.000 2.428 160 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 160 S C 1.913 176.409 174.600 -0.174 0.000 1.014 160 S CA 0.432 58.531 58.200 -0.168 0.000 0.957 160 S CB -0.114 62.951 63.200 -0.225 0.000 0.784 160 S HN 0.373 nan 8.310 nan 0.000 0.499 161 Q N 1.459 121.166 119.800 -0.156 0.000 2.049 161 Q HA 0.210 4.550 4.340 -0.000 0.000 0.198 161 Q C 2.637 178.681 176.000 0.073 0.000 0.971 161 Q CA 1.557 57.318 55.803 -0.071 0.000 0.833 161 Q CB -0.982 27.717 28.738 -0.065 0.000 0.896 161 Q HN 0.668 nan 8.270 nan 0.000 0.434 162 A N 1.147 124.025 122.820 0.096 0.000 1.865 162 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 162 A C 2.153 179.814 177.584 0.127 0.000 1.191 162 A CA 1.412 53.573 52.037 0.206 0.000 0.623 162 A CB -0.841 18.240 19.000 0.134 0.000 0.826 162 A HN 0.352 nan 8.150 nan 0.000 0.444 163 I N -0.683 119.890 120.570 0.005 0.000 2.361 163 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 163 I C 2.518 178.556 176.117 -0.130 0.000 1.133 163 I CA 1.798 63.072 61.300 -0.044 0.000 1.413 163 I CB -0.255 37.699 38.000 -0.077 0.000 1.073 163 I HN 0.420 nan 8.210 nan 0.000 0.424 164 K N 0.524 120.774 120.400 -0.250 0.000 2.097 164 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 164 K C 1.838 178.035 176.600 -0.672 0.000 1.050 164 K CA 1.658 57.620 56.287 -0.542 0.000 0.938 164 K CB -0.092 31.924 32.500 -0.808 0.000 0.718 164 K HN 0.299 nan 8.250 nan 0.000 0.442 165 W N 0.385 121.553 121.300 -0.219 0.000 2.762 165 W HA 0.118 4.778 4.660 -0.000 0.000 0.265 165 W C 0.123 176.409 176.519 -0.390 0.000 1.263 165 W CA -0.680 56.394 57.345 -0.452 0.000 1.411 165 W CB 0.282 29.206 29.460 -0.893 0.000 1.065 165 W HN 0.010 nan 8.180 nan 0.000 0.609 166 D N -0.343 120.122 120.400 0.110 0.000 2.359 166 D HA 0.234 4.874 4.640 -0.000 0.000 0.230 166 D C 1.432 177.803 176.300 0.118 0.000 1.118 166 D CA 0.003 54.159 54.000 0.260 0.000 0.844 166 D CB 1.371 42.439 40.800 0.447 0.000 1.059 166 D HN 0.056 nan 8.370 nan 0.000 0.493 167 G N 2.120 110.975 108.800 0.093 0.000 2.535 167 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 167 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 167 G C 1.263 176.189 174.900 0.044 0.000 1.122 167 G CA 0.236 45.363 45.100 0.044 0.000 0.769 167 G HN 0.492 nan 8.290 nan 0.000 0.549 168 S N -0.049 115.696 115.700 0.075 0.000 2.527 168 S HA 0.173 4.643 4.470 -0.000 0.000 0.222 168 S C 1.089 175.714 174.600 0.043 0.000 0.985 168 S CA -0.043 58.191 58.200 0.057 0.000 0.921 168 S CB 0.230 63.473 63.200 0.073 0.000 0.772 168 S HN 0.255 nan 8.310 nan 0.000 0.529 169 S N 0.115 115.845 115.700 0.050 0.000 2.638 169 S HA 0.840 5.310 4.470 -0.000 0.000 0.298 169 S C 0.359 174.958 174.600 -0.002 0.000 1.111 169 S CA -0.367 57.852 58.200 0.031 0.000 1.027 169 S CB 1.870 65.103 63.200 0.056 0.000 1.064 169 S HN 0.549 nan 8.310 nan 0.000 0.525 170 G N -0.567 108.223 108.800 -0.017 0.000 2.345 170 G HA2 0.539 4.499 3.960 -0.000 0.000 0.285 170 G HA3 0.539 4.499 3.960 -0.000 0.000 0.285 170 G C -0.056 174.821 174.900 -0.038 0.000 1.297 170 G CA 0.277 45.354 45.100 -0.038 0.000 0.875 170 G HN 1.604 nan 8.290 nan 0.000 0.506 171 G N -1.820 106.952 108.800 -0.046 0.000 2.509 171 G HA2 0.285 4.245 3.960 -0.000 0.000 0.256 171 G HA3 0.285 4.245 3.960 -0.000 0.000 0.256 171 G C 0.740 175.616 174.900 -0.040 0.000 1.152 171 G CA 1.568 46.644 45.100 -0.041 0.000 0.951 171 G HN 2.376 nan 8.290 nan 0.000 0.559 172 V N -0.883 119.012 119.914 -0.030 0.000 2.966 172 V HA 0.833 4.953 4.120 -0.000 0.000 0.317 172 V C 0.752 176.830 176.094 -0.026 0.000 1.070 172 V CA -1.097 61.185 62.300 -0.029 0.000 1.008 172 V CB 1.650 33.461 31.823 -0.021 0.000 1.070 172 V HN 0.901 nan 8.190 nan 0.000 0.457 173 I N 2.530 123.082 120.570 -0.030 0.000 2.359 173 I HA 0.559 4.728 4.170 -0.000 0.000 0.294 173 I C 0.343 176.449 176.117 -0.018 0.000 0.987 173 I CA -0.449 60.835 61.300 -0.027 0.000 1.225 173 I CB 1.371 39.347 38.000 -0.040 0.000 1.366 173 I HN 0.662 nan 8.210 nan 0.000 0.466 174 R N 6.686 127.182 120.500 -0.008 0.000 2.711 174 R HA 0.798 5.138 4.340 -0.000 0.000 0.284 174 R C -0.976 175.317 176.300 -0.012 0.000 0.968 174 R CA -0.797 55.301 56.100 -0.004 0.000 0.924 174 R CB 2.463 32.774 30.300 0.018 0.000 1.162 174 R HN 0.542 nan 8.270 nan 0.000 0.465 175 M N 1.229 120.811 119.600 -0.030 0.000 2.575 175 M HA 0.500 4.980 4.480 -0.000 0.000 0.284 175 M C -1.347 174.891 176.300 -0.105 0.000 1.253 175 M CA -1.116 54.154 55.300 -0.050 0.000 0.861 175 M CB 2.936 35.508 32.600 -0.046 0.000 1.733 175 M HN 0.218 nan 8.290 nan 0.000 0.462 176 V N 2.136 121.957 119.914 -0.156 0.000 2.612 176 V HA 0.421 4.541 4.120 -0.000 0.000 0.301 176 V C -0.895 175.058 176.094 -0.236 0.000 1.059 176 V CA -0.783 61.329 62.300 -0.313 0.000 0.886 176 V CB 2.212 33.650 31.823 -0.641 0.000 1.007 176 V HN 0.637 nan 8.190 nan 0.000 0.426 177 V N 6.079 125.882 119.914 -0.185 0.000 2.407 177 V HA 0.507 4.627 4.120 -0.000 0.000 0.278 177 V C -0.485 175.540 176.094 -0.115 0.000 1.037 177 V CA -0.616 61.643 62.300 -0.069 0.000 0.900 177 V CB 1.494 33.307 31.823 -0.015 0.000 0.983 177 V HN 0.543 nan 8.190 nan 0.000 0.459 178 L N 5.825 127.014 121.223 -0.056 0.000 2.318 178 L HA 0.722 5.062 4.340 -0.000 0.000 0.277 178 L C 0.323 177.059 176.870 -0.223 0.000 1.008 178 L CA 0.399 55.187 54.840 -0.086 0.000 0.846 178 L CB 1.455 43.527 42.059 0.022 0.000 1.220 178 L HN 1.016 nan 8.230 nan 0.000 0.423 179 T N -1.035 113.261 114.554 -0.430 0.000 2.841 179 T HA 0.654 5.004 4.350 -0.000 0.000 0.296 179 T C 0.991 175.126 174.700 -0.943 0.000 1.166 179 T CA -0.167 61.399 62.100 -0.890 0.000 1.007 179 T CB 1.436 70.067 68.868 -0.394 0.000 1.253 179 T HN 0.299 nan 8.240 nan 0.000 0.511 180 A N 0.502 122.732 122.820 -0.984 0.000 2.024 180 A HA 0.387 4.707 4.320 -0.000 0.000 0.220 180 A C 1.627 179.136 177.584 -0.125 0.000 1.164 180 A CA 1.425 53.307 52.037 -0.259 0.000 0.643 180 A CB -1.460 17.550 19.000 0.017 0.000 0.806 180 A HN 1.413 nan 8.150 nan 0.000 0.451 184 V N 0.973 120.872 119.914 -0.024 0.000 2.487 184 V HA 0.688 4.808 4.120 -0.000 0.000 0.298 184 V C -0.564 175.485 176.094 -0.074 0.000 1.028 184 V CA -0.513 61.749 62.300 -0.062 0.000 0.860 184 V CB 1.524 33.356 31.823 0.016 0.000 0.991 184 V HN 0.757 nan 8.190 nan 0.000 0.427 185 E N 4.164 124.290 120.200 -0.123 0.000 2.224 185 E HA 0.467 4.817 4.350 -0.000 0.000 0.265 185 E C -0.900 175.624 176.600 -0.127 0.000 0.878 185 E CA -0.905 55.438 56.400 -0.093 0.000 0.759 185 E CB 1.480 31.141 29.700 -0.066 0.000 1.164 185 E HN 0.489 nan 8.360 nan 0.000 0.414 186 R N 4.309 124.757 120.500 -0.086 0.000 2.254 186 R HA 0.462 4.802 4.340 -0.000 0.000 0.318 186 R C -0.340 175.929 176.300 -0.051 0.000 1.031 186 R CA -0.257 55.797 56.100 -0.076 0.000 0.905 186 R CB 0.663 30.949 30.300 -0.024 0.000 1.050 186 R HN 0.559 nan 8.270 nan 0.000 0.456 187 L N 0.000 121.191 121.223 -0.053 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 187 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502