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 3e47_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 0.000 174.726 174.700 0.044 0.000 1.109 1 T CA 0.000 62.123 62.100 0.039 0.000 1.349 1 T CB 0.000 68.888 68.868 0.034 0.000 0.612 2 S N 3.020 118.742 115.700 0.038 0.000 2.707 2 S HA 0.836 5.306 4.470 -0.000 0.000 0.303 2 S C -0.387 174.225 174.600 0.019 0.000 1.132 2 S CA -0.813 57.408 58.200 0.035 0.000 1.046 2 S CB 0.483 63.710 63.200 0.044 0.000 1.004 2 S HN 0.756 nan 8.310 nan 0.000 0.483 3 I N 0.649 121.227 120.570 0.012 0.000 2.913 3 I HA 0.806 4.976 4.170 -0.000 0.000 0.302 3 I C -1.063 175.055 176.117 0.000 0.000 1.246 3 I CA -1.273 60.033 61.300 0.011 0.000 1.010 3 I CB 2.294 40.306 38.000 0.020 0.000 1.259 3 I HN 0.719 nan 8.210 nan 0.000 0.434 4 M N 3.023 122.630 119.600 0.012 0.000 2.643 4 M HA 0.896 5.376 4.480 -0.000 0.000 0.276 4 M C -2.165 174.170 176.300 0.058 0.000 1.200 4 M CA -0.608 54.706 55.300 0.024 0.000 0.863 4 M CB 2.331 34.943 32.600 0.019 0.000 1.711 4 M HN 0.872 nan 8.290 nan 0.000 0.492 5 A N 1.900 124.771 122.820 0.085 0.000 2.359 5 A HA 0.815 5.135 4.320 -0.000 0.000 0.303 5 A C -1.325 176.367 177.584 0.180 0.000 1.066 5 A CA -0.706 51.400 52.037 0.115 0.000 0.730 5 A CB 1.776 20.832 19.000 0.093 0.000 1.211 5 A HN 0.755 nan 8.150 nan 0.000 0.439 6 V N 1.907 121.960 119.914 0.232 0.000 2.540 6 V HA 0.657 4.776 4.120 -0.000 0.000 0.302 6 V C 0.381 176.690 176.094 0.358 0.000 1.035 6 V CA -0.358 62.137 62.300 0.325 0.000 0.873 6 V CB 1.834 33.909 31.823 0.420 0.000 0.992 6 V HN 1.047 nan 8.190 nan 0.000 0.428 7 T N 2.415 117.181 114.554 0.353 0.000 2.799 7 T HA 0.775 5.125 4.350 -0.000 0.000 0.286 7 T C -0.535 174.410 174.700 0.408 0.000 0.973 7 T CA -0.368 61.926 62.100 0.324 0.000 1.035 7 T CB 0.857 69.836 68.868 0.184 0.000 0.932 7 T HN 0.607 nan 8.240 nan 0.000 0.469 8 F N 0.217 120.239 119.950 0.121 0.000 2.835 8 F HA 0.645 5.172 4.527 -0.000 0.000 0.373 8 F C 0.316 176.146 175.800 0.050 0.000 1.209 8 F CA -1.951 56.087 58.000 0.063 0.000 1.082 8 F CB 1.062 40.085 39.000 0.039 0.000 1.472 8 F HN 0.556 nan 8.300 nan 0.000 0.519 9 K N 2.263 122.653 120.400 -0.018 0.000 2.255 9 K HA -0.096 4.224 4.320 -0.000 0.000 0.269 9 K C 0.755 177.145 176.600 -0.350 0.000 1.158 9 K CA -0.081 56.132 56.287 -0.123 0.000 1.155 9 K CB 0.211 32.738 32.500 0.045 0.000 0.889 9 K HN 0.641 nan 8.250 nan 0.000 0.440 10 K N 3.654 123.992 120.400 -0.103 0.000 3.060 10 K HA -0.156 4.164 4.320 -0.000 0.000 0.226 10 K C 0.146 176.694 176.600 -0.087 0.000 0.756 10 K CA 1.051 57.299 56.287 -0.064 0.000 0.933 10 K CB -0.733 31.745 32.500 -0.036 0.000 0.792 10 K HN 0.813 nan 8.250 nan 0.000 0.441 11 G N -1.307 106.888 108.800 -1.008 0.000 3.324 11 G HA2 0.411 4.371 3.960 -0.000 0.000 0.188 11 G HA3 0.411 4.371 3.960 -0.000 0.000 0.188 11 G C -0.902 173.862 174.900 -0.228 0.000 1.384 11 G CA 0.101 45.011 45.100 -0.317 0.000 0.841 11 G HN 0.171 nan 8.290 nan 0.000 0.758 12 V N -0.127 119.902 119.914 0.192 0.000 3.204 12 V HA 0.692 4.812 4.120 -0.000 0.000 0.298 12 V C -1.704 174.629 176.094 0.399 0.000 1.328 12 V CA -0.796 61.744 62.300 0.401 0.000 1.035 12 V CB 2.141 34.108 31.823 0.240 0.000 1.095 12 V HN 0.523 nan 8.190 nan 0.000 0.442 13 I N 4.807 125.552 120.570 0.292 0.000 2.647 13 I HA 0.517 4.687 4.170 -0.000 0.000 0.295 13 I C -1.473 174.694 176.117 0.083 0.000 1.078 13 I CA -0.815 60.558 61.300 0.120 0.000 1.048 13 I CB 2.044 40.058 38.000 0.022 0.000 1.239 13 I HN 0.344 nan 8.210 nan 0.000 0.421 14 L N 4.410 125.645 121.223 0.020 0.000 2.329 14 L HA 0.826 5.166 4.340 -0.000 0.000 0.279 14 L C 0.329 177.205 176.870 0.011 0.000 1.014 14 L CA -0.036 54.824 54.840 0.033 0.000 0.814 14 L CB 1.729 43.813 42.059 0.042 0.000 1.257 14 L HN 0.691 nan 8.230 nan 0.000 0.424 15 G N 1.037 109.851 108.800 0.023 0.000 2.563 15 G HA2 0.915 4.875 3.960 -0.000 0.000 0.302 15 G HA3 0.915 4.875 3.960 -0.000 0.000 0.302 15 G C -1.782 173.127 174.900 0.015 0.000 1.301 15 G CA -0.239 44.865 45.100 0.007 0.000 0.965 15 G HN 0.859 nan 8.290 nan 0.000 0.480 16 A N 0.911 123.738 122.820 0.011 0.000 2.597 16 A HA 0.667 4.987 4.320 -0.000 0.000 0.292 16 A C -1.241 176.348 177.584 0.008 0.000 1.057 16 A CA -0.678 51.369 52.037 0.017 0.000 0.674 16 A CB 1.347 20.369 19.000 0.037 0.000 1.278 16 A HN 0.925 nan 8.150 nan 0.000 0.416 17 D N 0.697 121.102 120.400 0.009 0.000 2.255 17 D HA 0.607 5.247 4.640 -0.000 0.000 0.249 17 D C 0.905 177.208 176.300 0.006 0.000 1.078 17 D CA 0.290 54.290 54.000 0.000 0.000 0.896 17 D CB 1.575 42.375 40.800 0.001 0.000 1.194 17 D HN 0.909 nan 8.370 nan 0.000 0.429 18 L N -0.351 120.787 121.223 -0.143 0.000 2.047 18 L HA -0.167 4.173 4.340 -0.000 0.000 0.499 18 L C 0.507 177.310 176.870 -0.112 0.000 0.951 18 L CA 0.502 55.237 54.840 -0.175 0.000 3.296 18 L CB -1.130 40.675 42.059 -0.423 0.000 0.773 18 L HN 0.870 nan 8.230 nan 0.000 0.799 19 R N 0.647 121.141 120.500 -0.010 0.000 8.268 19 R HA 0.147 4.487 4.340 -0.000 0.000 0.243 19 R C -1.447 174.845 176.300 -0.014 0.000 0.833 19 R CA 0.609 56.695 56.100 -0.023 0.000 2.008 19 R CB -0.329 29.953 30.300 -0.031 0.000 1.137 19 R HN 0.439 nan 8.270 nan 0.000 0.986 20 T N 0.927 115.466 114.554 -0.025 0.000 2.861 20 T HA 0.752 5.102 4.350 -0.000 0.000 0.287 20 T C -0.369 174.312 174.700 -0.031 0.000 1.003 20 T CA -0.277 61.816 62.100 -0.011 0.000 0.977 20 T CB 1.989 70.859 68.868 0.002 0.000 0.996 20 T HN 0.659 nan 8.240 nan 0.000 0.448 21 T N -0.999 113.552 114.554 -0.006 0.000 2.900 21 T HA 0.704 5.054 4.350 -0.000 0.000 0.295 21 T C -0.268 174.459 174.700 0.045 0.000 1.044 21 T CA -0.977 61.122 62.100 -0.002 0.000 0.995 21 T CB 1.638 70.505 68.868 -0.001 0.000 1.072 21 T HN 0.884 nan 8.240 nan 0.000 0.473 22 T N -0.389 114.219 114.554 0.090 0.000 3.060 22 T HA 0.690 5.040 4.350 -0.000 0.000 0.367 22 T C 0.944 175.713 174.700 0.116 0.000 1.229 22 T CA 0.072 62.234 62.100 0.103 0.000 1.104 22 T CB 0.169 69.112 68.868 0.126 0.000 1.083 22 T HN 1.836 nan 8.240 nan 0.000 0.524 23 G N 2.730 111.579 108.800 0.081 0.000 2.520 23 G HA2 0.035 3.995 3.960 -0.000 0.000 0.248 23 G HA3 0.035 3.995 3.960 -0.000 0.000 0.248 23 G C 0.789 175.736 174.900 0.079 0.000 1.161 23 G CA -0.160 44.987 45.100 0.077 0.000 0.946 23 G HN 1.563 nan 8.290 nan 0.000 0.565 24 A N -0.895 121.980 122.820 0.092 0.000 2.308 24 A HA 0.586 4.906 4.320 -0.000 0.000 0.217 24 A C 0.625 178.273 177.584 0.106 0.000 1.216 24 A CA 1.115 53.199 52.037 0.078 0.000 0.864 24 A CB -0.048 18.993 19.000 0.068 0.000 0.902 24 A HN 1.565 nan 8.150 nan 0.000 0.499 25 Y N 0.683 120.990 120.300 0.011 0.000 2.336 25 Y HA 0.497 5.047 4.550 -0.000 0.000 0.335 25 Y C -0.094 175.812 175.900 0.010 0.000 1.046 25 Y CA -1.322 56.783 58.100 0.009 0.000 1.198 25 Y CB 0.355 38.820 38.460 0.008 0.000 1.182 25 Y HN 0.149 nan 8.280 nan 0.000 0.502 26 I N 7.818 127.967 120.570 -0.701 0.000 2.294 26 I HA 0.146 4.316 4.170 -0.000 0.000 0.295 26 I C 1.089 176.705 176.117 -0.836 0.000 1.098 26 I CA 0.117 61.091 61.300 -0.544 0.000 1.277 26 I CB 0.693 38.486 38.000 -0.344 0.000 1.434 26 I HN 0.906 nan 8.210 nan 0.000 0.498 27 A N 5.424 127.999 122.820 -0.409 0.000 1.898 27 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 27 A C 0.949 178.481 177.584 -0.088 0.000 1.181 27 A CA 1.373 53.331 52.037 -0.131 0.000 0.620 27 A CB -0.191 18.848 19.000 0.064 0.000 0.819 27 A HN 0.707 nan 8.150 nan 0.000 0.442 28 N N -1.745 116.899 118.700 -0.093 0.000 2.369 28 N HA 0.337 5.077 4.740 -0.000 0.000 0.287 28 N C 0.056 175.528 175.510 -0.064 0.000 1.067 28 N CA -0.502 52.517 53.050 -0.053 0.000 0.888 28 N CB 1.187 39.667 38.487 -0.011 0.000 1.616 28 N HN 0.224 nan 8.380 nan 0.000 0.482 29 R N 1.314 121.779 120.500 -0.057 0.000 2.472 29 R HA 0.248 4.588 4.340 -0.000 0.000 0.279 29 R C -0.034 176.250 176.300 -0.028 0.000 0.953 29 R CA 0.137 56.206 56.100 -0.052 0.000 1.088 29 R CB -0.061 30.201 30.300 -0.064 0.000 1.197 29 R HN 0.237 nan 8.270 nan 0.000 0.536 30 V N -1.781 118.124 119.914 -0.015 0.000 2.841 30 V HA 0.322 4.442 4.120 -0.000 0.000 0.363 30 V C -0.225 175.875 176.094 0.010 0.000 1.330 30 V CA -0.681 61.618 62.300 -0.003 0.000 1.207 30 V CB 0.376 32.199 31.823 0.000 0.000 1.318 30 V HN 0.022 nan 8.190 nan 0.000 0.603 31 T N 1.826 116.385 114.554 0.009 0.000 2.900 31 T HA 0.267 4.617 4.350 -0.000 0.000 0.307 31 T C -0.273 174.448 174.700 0.035 0.000 1.065 31 T CA 0.699 62.812 62.100 0.022 0.000 1.105 31 T CB 1.164 70.044 68.868 0.020 0.000 0.979 31 T HN 0.640 nan 8.240 nan 0.000 0.544 32 D N 0.985 121.415 120.400 0.049 0.000 2.472 32 D HA 0.236 4.876 4.640 -0.000 0.000 0.234 32 D C 0.516 176.865 176.300 0.082 0.000 1.088 32 D CA -0.598 53.444 54.000 0.072 0.000 0.882 32 D CB 0.649 41.502 40.800 0.088 0.000 1.037 32 D HN 0.358 nan 8.370 nan 0.000 0.520 33 K N 2.335 122.782 120.400 0.078 0.000 2.444 33 K HA 0.177 4.497 4.320 -0.000 0.000 0.193 33 K C 0.340 177.008 176.600 0.114 0.000 1.024 33 K CA 0.174 56.509 56.287 0.080 0.000 1.077 33 K CB 0.486 33.022 32.500 0.060 0.000 0.833 33 K HN 0.353 nan 8.250 nan 0.000 0.517 34 L N 2.009 123.327 121.223 0.159 0.000 2.259 34 L HA 0.197 4.537 4.340 -0.000 0.000 0.288 34 L C -0.318 176.745 176.870 0.321 0.000 1.051 34 L CA -0.326 54.670 54.840 0.260 0.000 0.824 34 L CB 1.182 43.408 42.059 0.278 0.000 1.206 34 L HN -0.074 nan 8.230 nan 0.000 0.429 35 T N 2.915 117.613 114.554 0.240 0.000 2.823 35 T HA 0.358 4.708 4.350 -0.000 0.000 0.279 35 T C -0.069 174.530 174.700 -0.168 0.000 0.998 35 T CA -0.614 61.522 62.100 0.061 0.000 0.994 35 T CB 1.978 70.887 68.868 0.069 0.000 0.960 35 T HN 0.416 nan 8.240 nan 0.000 0.448 36 R N 2.351 122.458 120.500 -0.655 0.000 2.254 36 R HA 0.411 4.751 4.340 -0.000 0.000 0.318 36 R C 0.719 176.746 176.300 -0.454 0.000 1.031 36 R CA -0.217 55.182 56.100 -1.168 0.000 0.905 36 R CB 0.691 30.068 30.300 -1.538 0.000 1.050 36 R HN 0.596 nan 8.270 nan 0.000 0.456 37 V N 0.243 120.001 119.914 -0.260 0.000 3.605 37 V HA 0.344 4.464 4.120 -0.000 0.000 0.284 37 V C -0.235 175.893 176.094 0.057 0.000 1.386 37 V CA 0.086 62.364 62.300 -0.036 0.000 1.053 37 V CB -0.248 31.633 31.823 0.096 0.000 0.857 37 V HN 0.825 nan 8.190 nan 0.000 0.436 38 H N -1.076 117.912 119.070 -0.137 0.000 2.950 38 H HA 0.329 4.885 4.556 -0.000 0.000 0.307 38 H C 0.225 175.561 175.328 0.013 0.000 1.403 38 H CA -0.060 55.968 56.048 -0.033 0.000 1.145 38 H CB 1.274 31.058 29.762 0.037 0.000 1.844 38 H HN -0.091 nan 8.280 nan 0.000 0.515 39 D N 1.015 121.191 120.400 -0.374 0.000 2.133 39 D HA -0.146 4.494 4.640 -0.000 0.000 0.192 39 D C 0.172 176.623 176.300 0.253 0.000 1.001 39 D CA 1.591 55.542 54.000 -0.082 0.000 0.844 39 D CB 0.272 40.958 40.800 -0.191 0.000 0.944 39 D HN 0.330 nan 8.370 nan 0.000 0.447 40 K N -0.153 120.429 120.400 0.303 0.000 2.758 40 K HA 0.315 4.635 4.320 -0.000 0.000 0.208 40 K C -0.391 176.498 176.600 0.482 0.000 1.091 40 K CA -0.076 56.467 56.287 0.427 0.000 1.059 40 K CB 1.431 34.143 32.500 0.353 0.000 0.801 40 K HN 0.040 nan 8.250 nan 0.000 0.470 41 I N 0.856 121.734 120.570 0.514 0.000 2.500 41 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 41 I C -1.103 175.260 176.117 0.411 0.000 1.063 41 I CA -0.611 60.946 61.300 0.428 0.000 1.062 41 I CB 1.017 39.186 38.000 0.281 0.000 1.223 41 I HN 0.034 nan 8.210 nan 0.000 0.435 42 W N 5.703 127.100 121.300 0.161 0.000 2.967 42 W HA 0.704 5.364 4.660 0.000 0.000 0.342 42 W C -0.246 176.336 176.519 0.105 0.000 1.162 42 W CA -0.556 56.873 57.345 0.139 0.000 1.085 42 W CB 1.416 30.944 29.460 0.113 0.000 1.460 42 W HN 0.642 nan 8.180 nan 0.000 0.584 43 C N -0.772 118.713 119.300 0.308 0.000 3.173 43 C HA 0.843 5.303 4.460 -0.000 0.000 0.310 43 C C -0.800 174.262 174.990 0.119 0.000 1.306 43 C CA -1.072 58.014 59.018 0.113 0.000 1.426 43 C CB 0.741 28.431 27.740 -0.083 0.000 1.800 43 C HN 0.651 nan 8.230 nan 0.000 0.470 44 C N 2.346 121.671 119.300 0.041 0.000 2.303 44 C HA 0.704 5.164 4.460 -0.000 0.000 0.326 44 C C 0.410 175.407 174.990 0.013 0.000 1.285 44 C CA -0.304 58.743 59.018 0.049 0.000 1.675 44 C CB -0.012 27.751 27.740 0.038 0.000 2.289 44 C HN 0.928 nan 8.230 nan 0.000 0.512 45 R N 2.200 122.724 120.500 0.039 0.000 2.346 45 R HA 0.620 4.960 4.340 -0.000 0.000 0.311 45 R C -0.264 176.057 176.300 0.034 0.000 0.983 45 R CA 0.106 56.228 56.100 0.036 0.000 0.880 45 R CB 1.513 31.850 30.300 0.061 0.000 1.100 45 R HN 0.893 nan 8.270 nan 0.000 0.453 46 S N 0.847 116.564 115.700 0.028 0.000 2.548 46 S HA 0.852 5.322 4.470 -0.000 0.000 0.276 46 S C 0.178 174.798 174.600 0.033 0.000 1.129 46 S CA -0.075 58.142 58.200 0.029 0.000 0.931 46 S CB 2.399 65.612 63.200 0.023 0.000 1.068 46 S HN 0.937 nan 8.310 nan 0.000 0.480 47 G N 1.686 110.506 108.800 0.034 0.000 2.545 47 G HA2 0.005 3.965 3.960 -0.000 0.000 0.211 47 G HA3 0.005 3.965 3.960 -0.000 0.000 0.211 47 G C -0.095 174.827 174.900 0.036 0.000 1.167 47 G CA -0.229 44.891 45.100 0.034 0.000 1.151 47 G HN 1.885 nan 8.290 nan 0.000 0.581 48 S N 1.432 117.155 115.700 0.038 0.000 2.481 48 S HA 0.573 5.043 4.470 -0.000 0.000 0.276 48 S C 1.637 176.262 174.600 0.042 0.000 1.247 48 S CA 0.665 58.887 58.200 0.038 0.000 1.053 48 S CB 0.903 64.124 63.200 0.035 0.000 0.925 48 S HN 2.008 nan 8.310 nan 0.000 0.491 49 A N 6.110 128.954 122.820 0.040 0.000 1.865 49 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 49 A C 2.448 180.058 177.584 0.043 0.000 1.191 49 A CA 1.900 53.962 52.037 0.042 0.000 0.623 49 A CB -1.576 17.447 19.000 0.038 0.000 0.826 49 A HN 1.289 nan 8.150 nan 0.000 0.444 50 A N -0.127 122.715 122.820 0.037 0.000 1.892 50 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 50 A C 1.843 179.449 177.584 0.037 0.000 1.188 50 A CA 2.196 54.253 52.037 0.033 0.000 0.631 50 A CB -0.756 18.260 19.000 0.027 0.000 0.822 50 A HN 0.510 nan 8.150 nan 0.000 0.447 51 D N -0.591 119.833 120.400 0.040 0.000 2.077 51 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 51 D C 2.464 178.803 176.300 0.066 0.000 0.989 51 D CA 2.579 56.607 54.000 0.047 0.000 0.831 51 D CB -0.934 39.894 40.800 0.046 0.000 0.979 51 D HN 0.606 nan 8.370 nan 0.000 0.449 52 T N -0.780 113.820 114.554 0.076 0.000 2.699 52 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 52 T C 1.949 176.716 174.700 0.111 0.000 1.036 52 T CA 1.460 63.623 62.100 0.106 0.000 1.147 52 T CB -0.496 68.427 68.868 0.091 0.000 0.862 52 T HN 0.164 nan 8.240 nan 0.000 0.446 53 Q N 1.040 120.887 119.800 0.079 0.000 2.030 53 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 53 Q C 2.905 178.940 176.000 0.058 0.000 0.986 53 Q CA 1.761 57.603 55.803 0.066 0.000 0.843 53 Q CB -0.584 28.183 28.738 0.047 0.000 0.904 53 Q HN 0.755 nan 8.270 nan 0.000 0.420 54 A N 1.071 123.918 122.820 0.046 0.000 1.883 54 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 54 A C 2.028 179.632 177.584 0.035 0.000 1.186 54 A CA 1.277 53.332 52.037 0.030 0.000 0.624 54 A CB -0.729 18.285 19.000 0.022 0.000 0.822 54 A HN 0.319 nan 8.150 nan 0.000 0.444 55 I N -0.253 120.355 120.570 0.064 0.000 2.127 55 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 55 I C 3.023 179.153 176.117 0.022 0.000 1.075 55 I CA 1.505 62.846 61.300 0.069 0.000 1.334 55 I CB -1.124 36.981 38.000 0.174 0.000 1.040 55 I HN 0.403 nan 8.210 nan 0.000 0.405 56 A N 0.940 123.833 122.820 0.122 0.000 1.865 56 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 56 A C 1.975 179.563 177.584 0.007 0.000 1.191 56 A CA 2.253 54.358 52.037 0.114 0.000 0.623 56 A CB -0.815 18.298 19.000 0.188 0.000 0.826 56 A HN 0.356 nan 8.150 nan 0.000 0.444 57 D N -0.056 120.359 120.400 0.025 0.000 2.149 57 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 57 D C 1.743 178.058 176.300 0.025 0.000 1.001 57 D CA 1.424 55.434 54.000 0.017 0.000 0.849 57 D CB -0.366 40.440 40.800 0.011 0.000 0.939 57 D HN 0.552 nan 8.370 nan 0.000 0.449 58 I N -0.070 120.506 120.570 0.010 0.000 2.353 58 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 58 I C 2.289 178.487 176.117 0.135 0.000 1.119 58 I CA 0.387 61.725 61.300 0.063 0.000 1.417 58 I CB 0.025 38.051 38.000 0.044 0.000 1.078 58 I HN -0.092 nan 8.210 nan 0.000 0.421 59 V N 0.480 120.343 119.914 -0.085 0.000 2.307 59 V HA -0.318 3.802 4.120 -0.000 0.000 0.245 59 V C 2.473 178.531 176.094 -0.060 0.000 1.045 59 V CA 2.015 64.185 62.300 -0.216 0.000 1.024 59 V CB -0.706 30.634 31.823 -0.806 0.000 0.651 59 V HN 0.501 nan 8.190 nan 0.000 0.449 60 Q N -0.636 119.144 119.800 -0.034 0.000 2.112 60 Q HA -0.307 4.033 4.340 -0.000 0.000 0.206 60 Q C 2.236 178.261 176.000 0.041 0.000 0.987 60 Q CA 2.631 58.441 55.803 0.012 0.000 0.858 60 Q CB -0.418 28.328 28.738 0.013 0.000 0.905 60 Q HN 0.791 nan 8.270 nan 0.000 0.420 61 Y N 0.097 120.371 120.300 -0.043 0.000 2.097 61 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 61 Y C 2.161 178.013 175.900 -0.079 0.000 1.152 61 Y CA 2.239 60.294 58.100 -0.075 0.000 1.136 61 Y CB -0.571 37.812 38.460 -0.128 0.000 0.975 61 Y HN 0.268 nan 8.280 nan 0.000 0.498 62 H N 0.321 119.271 119.070 -0.199 0.000 2.353 62 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 62 H C 2.308 177.529 175.328 -0.179 0.000 1.090 62 H CA 2.127 58.019 56.048 -0.261 0.000 1.327 62 H CB -0.263 29.466 29.762 -0.057 0.000 1.383 62 H HN 0.413 nan 8.280 nan 0.000 0.508 63 L N 0.374 121.587 121.223 -0.017 0.000 2.156 63 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 63 L C 2.565 179.432 176.870 -0.005 0.000 1.095 63 L CA 1.169 55.976 54.840 -0.055 0.000 0.770 63 L CB -0.359 41.613 42.059 -0.144 0.000 0.914 63 L HN 0.285 nan 8.230 nan 0.000 0.439 64 E N 0.839 121.019 120.200 -0.034 0.000 2.106 64 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 64 E C 2.189 178.741 176.600 -0.081 0.000 0.984 64 E CA 1.023 57.415 56.400 -0.014 0.000 0.806 64 E CB 0.009 29.686 29.700 -0.039 0.000 0.750 64 E HN 0.314 nan 8.360 nan 0.000 0.458 65 L N -0.008 121.093 121.223 -0.203 0.000 2.131 65 L HA -0.036 4.304 4.340 -0.000 0.000 0.206 65 L C 2.140 178.943 176.870 -0.112 0.000 1.087 65 L CA 1.475 56.184 54.840 -0.219 0.000 0.767 65 L CB -0.658 41.169 42.059 -0.387 0.000 0.917 65 L HN 0.271 nan 8.230 nan 0.000 0.441 66 Y N -0.081 120.157 120.300 -0.103 0.000 2.181 66 Y HA -0.282 4.268 4.550 -0.000 0.000 0.288 66 Y C 2.335 178.224 175.900 -0.018 0.000 1.146 66 Y CA 2.417 60.544 58.100 0.045 0.000 1.164 66 Y CB -0.479 38.025 38.460 0.073 0.000 0.982 66 Y HN 0.176 nan 8.280 nan 0.000 0.515 67 T N -0.571 114.074 114.554 0.151 0.000 2.708 67 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 67 T C 2.054 176.712 174.700 -0.069 0.000 1.037 67 T CA 1.754 63.910 62.100 0.093 0.000 1.146 67 T CB -0.496 68.476 68.868 0.174 0.000 0.865 67 T HN 0.347 nan 8.240 nan 0.000 0.435 68 S N 1.350 116.982 115.700 -0.113 0.000 2.400 68 S HA -0.149 4.321 4.470 -0.000 0.000 0.232 68 S C 2.179 176.613 174.600 -0.276 0.000 1.025 68 S CA 1.187 59.295 58.200 -0.154 0.000 0.993 68 S CB -0.260 62.853 63.200 -0.144 0.000 0.808 68 S HN 0.596 nan 8.310 nan 0.000 0.478 69 Q N -1.260 118.233 119.800 -0.512 0.000 2.226 69 Q HA 0.147 4.487 4.340 -0.000 0.000 0.199 69 Q C -0.114 175.343 176.000 -0.905 0.000 0.945 69 Q CA 0.641 55.920 55.803 -0.872 0.000 0.861 69 Q CB 0.221 28.039 28.738 -1.533 0.000 0.953 69 Q HN 0.583 nan 8.270 nan 0.000 0.490 73 T N 3.165 117.844 114.554 0.208 0.000 2.905 73 T HA 0.352 4.702 4.350 -0.000 0.000 0.299 73 T C -1.815 173.023 174.700 0.231 0.000 1.024 73 T CA 0.381 62.620 62.100 0.232 0.000 1.151 73 T CB 0.667 69.671 68.868 0.227 0.000 0.987 73 T HN 0.478 nan 8.240 nan 0.000 0.535 74 P HA 0.296 nan 4.420 nan 0.000 0.286 74 P C -0.427 176.802 177.300 -0.118 0.000 1.261 74 P CA -0.729 62.278 63.100 -0.156 0.000 0.821 74 P CB 0.979 32.313 31.700 -0.611 0.000 1.013 75 S N 0.717 116.344 115.700 -0.122 0.000 2.592 75 S HA 0.099 4.569 4.470 -0.000 0.000 0.271 75 S C 1.272 175.826 174.600 -0.076 0.000 1.326 75 S CA -0.069 58.095 58.200 -0.060 0.000 1.024 75 S CB -0.156 63.017 63.200 -0.044 0.000 0.921 75 S HN 0.450 nan 8.310 nan 0.000 0.527 76 T N 1.052 115.612 114.554 0.009 0.000 2.833 76 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 76 T C 1.585 176.232 174.700 -0.088 0.000 1.054 76 T CA 1.636 63.769 62.100 0.055 0.000 1.135 76 T CB -0.441 68.547 68.868 0.201 0.000 0.869 76 T HN 0.834 nan 8.240 nan 0.000 0.466 77 E N 0.375 120.504 120.200 -0.118 0.000 2.110 77 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 77 E C 2.043 178.432 176.600 -0.351 0.000 0.988 77 E CA 1.199 57.378 56.400 -0.369 0.000 0.804 77 E CB -0.000 29.625 29.700 -0.125 0.000 0.745 77 E HN 0.371 nan 8.360 nan 0.000 0.458 78 T N 0.354 114.758 114.554 -0.251 0.000 2.821 78 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 78 T C 1.772 176.318 174.700 -0.257 0.000 1.046 78 T CA 1.037 62.971 62.100 -0.277 0.000 1.139 78 T CB -0.171 68.463 68.868 -0.391 0.000 0.871 78 T HN 0.306 nan 8.240 nan 0.000 0.454 79 A N 1.593 124.288 122.820 -0.208 0.000 1.877 79 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 79 A C 2.639 180.239 177.584 0.026 0.000 1.186 79 A CA 1.914 53.901 52.037 -0.083 0.000 0.620 79 A CB -1.162 17.850 19.000 0.020 0.000 0.822 79 A HN 0.500 nan 8.150 nan 0.000 0.443 80 A N -1.000 121.756 122.820 -0.106 0.000 1.972 80 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 80 A C 2.457 179.983 177.584 -0.096 0.000 1.169 80 A CA 2.162 54.123 52.037 -0.126 0.000 0.635 80 A CB -0.889 17.759 19.000 -0.587 0.000 0.810 80 A HN 0.547 nan 8.150 nan 0.000 0.446 81 S N -0.701 114.889 115.700 -0.182 0.000 2.356 81 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 81 S C 1.921 176.460 174.600 -0.100 0.000 1.032 81 S CA 1.603 59.715 58.200 -0.147 0.000 1.005 81 S CB -0.461 62.635 63.200 -0.172 0.000 0.867 81 S HN 0.303 nan 8.310 nan 0.000 0.449 82 V N 1.156 120.991 119.914 -0.131 0.000 2.343 82 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 82 V C 2.086 178.104 176.094 -0.128 0.000 1.051 82 V CA 1.927 64.117 62.300 -0.184 0.000 1.036 82 V CB -0.849 30.813 31.823 -0.268 0.000 0.654 82 V HN 0.479 nan 8.190 nan 0.000 0.451 83 F N 0.814 120.714 119.950 -0.082 0.000 2.095 83 F HA -0.185 4.342 4.527 0.000 0.000 0.298 83 F C 2.531 178.317 175.800 -0.023 0.000 1.104 83 F CA 2.177 60.155 58.000 -0.036 0.000 1.232 83 F CB -0.480 38.505 39.000 -0.024 0.000 0.987 83 F HN 0.057 nan 8.300 nan 0.000 0.475 84 K N 0.869 121.366 120.400 0.163 0.000 2.057 84 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 84 K C 1.954 178.608 176.600 0.090 0.000 1.049 84 K CA 1.828 58.171 56.287 0.093 0.000 0.931 84 K CB -0.454 32.048 32.500 0.003 0.000 0.714 84 K HN 0.171 nan 8.250 nan 0.000 0.440 85 E N 1.003 121.223 120.200 0.034 0.000 2.058 85 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 85 E C 2.178 178.814 176.600 0.060 0.000 0.997 85 E CA 1.454 57.875 56.400 0.035 0.000 0.801 85 E CB -0.264 29.410 29.700 -0.043 0.000 0.746 85 E HN 0.384 nan 8.360 nan 0.000 0.450 86 L N -0.763 120.479 121.223 0.031 0.000 2.027 86 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 86 L C 2.608 179.521 176.870 0.072 0.000 1.074 86 L CA 1.141 56.002 54.840 0.035 0.000 0.745 86 L CB -0.498 41.568 42.059 0.012 0.000 0.898 86 L HN 0.277 nan 8.230 nan 0.000 0.433 87 C N -1.305 118.065 119.300 0.116 0.000 2.429 87 C HA -0.212 4.248 4.460 -0.000 0.000 0.277 87 C C 2.739 177.804 174.990 0.125 0.000 1.262 87 C CA 0.555 59.647 59.018 0.123 0.000 1.733 87 C CB -0.762 27.069 27.740 0.152 0.000 2.010 87 C HN 0.520 nan 8.230 nan 0.000 0.483 88 Y N 1.708 122.022 120.300 0.022 0.000 2.206 88 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 88 Y C 2.448 178.352 175.900 0.007 0.000 1.123 88 Y CA 1.806 59.913 58.100 0.012 0.000 1.142 88 Y CB -0.224 38.236 38.460 0.001 0.000 1.006 88 Y HN 0.130 nan 8.280 nan 0.000 0.518 89 E N 0.534 120.727 120.200 -0.011 0.000 2.204 89 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 89 E C 0.539 177.072 176.600 -0.112 0.000 0.990 89 E CA 1.155 57.498 56.400 -0.095 0.000 0.821 89 E CB -0.180 29.534 29.700 0.022 0.000 0.750 89 E HN 0.449 nan 8.360 nan 0.000 0.477 90 N N 0.023 118.685 118.700 -0.064 0.000 2.338 90 N HA 0.014 4.754 4.740 -0.000 0.000 0.251 90 N C 0.650 176.132 175.510 -0.046 0.000 1.199 90 N CA 0.044 53.066 53.050 -0.046 0.000 0.879 90 N CB 0.605 39.086 38.487 -0.010 0.000 1.159 90 N HN 0.250 nan 8.380 nan 0.000 0.514 91 K N -0.384 119.964 120.400 -0.087 0.000 2.152 91 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 91 K C 0.258 176.833 176.600 -0.042 0.000 1.048 91 K CA 0.856 57.108 56.287 -0.058 0.000 0.933 91 K CB 0.068 32.511 32.500 -0.097 0.000 0.721 91 K HN -0.095 nan 8.250 nan 0.000 0.447 95 L N 0.573 121.802 121.223 0.009 0.000 2.371 95 L HA 0.613 4.953 4.340 -0.000 0.000 0.262 95 L C -0.404 176.482 176.870 0.026 0.000 1.006 95 L CA -0.409 54.444 54.840 0.023 0.000 0.818 95 L CB 2.520 44.599 42.059 0.033 0.000 1.354 95 L HN -0.166 nan 8.230 nan 0.000 0.415 96 T N 1.804 116.377 114.554 0.033 0.000 3.133 96 T HA 0.672 5.022 4.350 -0.000 0.000 0.368 96 T C -0.739 173.985 174.700 0.041 0.000 1.190 96 T CA -0.457 61.662 62.100 0.033 0.000 1.282 96 T CB 1.059 69.943 68.868 0.027 0.000 1.042 96 T HN 0.630 nan 8.240 nan 0.000 0.536 97 A N 1.546 124.395 122.820 0.048 0.000 2.459 97 A HA 0.847 5.167 4.320 -0.000 0.000 0.296 97 A C -0.102 177.512 177.584 0.050 0.000 1.039 97 A CA -0.858 51.211 52.037 0.054 0.000 0.698 97 A CB 1.488 20.534 19.000 0.076 0.000 1.261 97 A HN 0.747 nan 8.150 nan 0.000 0.405 98 G N 2.092 110.913 108.800 0.035 0.000 2.502 98 G HA2 0.571 4.531 3.960 -0.000 0.000 0.311 98 G HA3 0.571 4.531 3.960 -0.000 0.000 0.311 98 G C -0.696 174.202 174.900 -0.005 0.000 1.270 98 G CA -0.287 44.828 45.100 0.024 0.000 0.948 98 G HN 0.510 nan 8.290 nan 0.000 0.487 99 I N 2.793 123.339 120.570 -0.041 0.000 2.474 99 I HA 0.454 4.624 4.170 -0.000 0.000 0.294 99 I C -0.222 175.812 176.117 -0.139 0.000 1.005 99 I CA -1.041 60.174 61.300 -0.141 0.000 1.113 99 I CB 1.979 39.771 38.000 -0.346 0.000 1.289 99 I HN 0.312 nan 8.210 nan 0.000 0.436 100 I N 5.685 126.181 120.570 -0.125 0.000 2.355 100 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 100 I C -0.384 175.686 176.117 -0.080 0.000 0.999 100 I CA -0.800 60.463 61.300 -0.062 0.000 1.163 100 I CB 1.907 39.899 38.000 -0.014 0.000 1.316 100 I HN 0.134 nan 8.210 nan 0.000 0.454 101 V N 5.590 125.481 119.914 -0.039 0.000 2.427 101 V HA 0.758 4.878 4.120 -0.000 0.000 0.286 101 V C 0.205 176.395 176.094 0.160 0.000 1.034 101 V CA -0.434 61.877 62.300 0.017 0.000 0.893 101 V CB 1.444 33.271 31.823 0.007 0.000 0.982 101 V HN 0.835 nan 8.190 nan 0.000 0.452 102 A N 3.527 126.464 122.820 0.194 0.000 2.381 102 A HA 0.947 5.267 4.320 -0.000 0.000 0.299 102 A C -0.110 177.632 177.584 0.264 0.000 1.049 102 A CA -0.014 52.150 52.037 0.211 0.000 0.715 102 A CB 1.790 20.895 19.000 0.175 0.000 1.222 102 A HN 1.158 nan 8.150 nan 0.000 0.428 103 G N -0.288 108.661 108.800 0.248 0.000 2.694 103 G HA2 0.561 4.521 3.960 -0.000 0.000 0.290 103 G HA3 0.561 4.521 3.960 -0.000 0.000 0.290 103 G C -1.986 173.059 174.900 0.242 0.000 1.386 103 G CA -0.517 44.746 45.100 0.271 0.000 0.872 103 G HN 0.993 nan 8.290 nan 0.000 0.475 104 Y N 0.903 121.291 120.300 0.146 0.000 2.326 104 Y HA 0.529 5.079 4.550 -0.000 0.000 0.331 104 Y C 0.052 176.009 175.900 0.096 0.000 0.962 104 Y CA -0.582 57.574 58.100 0.094 0.000 1.167 104 Y CB 2.012 40.513 38.460 0.069 0.000 1.148 104 Y HN 0.708 nan 8.280 nan 0.000 0.463 105 D N 1.518 121.570 120.400 -0.579 0.000 3.132 105 D HA 0.147 4.787 4.640 -0.000 0.000 0.233 105 D C 0.447 176.304 176.300 -0.740 0.000 1.216 105 D CA 0.713 54.477 54.000 -0.393 0.000 1.227 105 D CB 0.416 41.096 40.800 -0.199 0.000 0.930 105 D HN 0.657 nan 8.370 nan 0.000 0.202 106 N N 0.414 119.039 118.700 -0.125 0.000 2.696 106 N HA -0.351 4.389 4.740 -0.000 0.000 0.241 106 N C 0.472 175.882 175.510 -0.167 0.000 1.107 106 N CA 1.683 54.665 53.050 -0.114 0.000 0.932 106 N CB -0.559 37.883 38.487 -0.075 0.000 1.163 106 N HN 0.536 nan 8.380 nan 0.000 0.595 107 K N -1.282 118.934 120.400 -0.307 0.000 2.311 107 K HA -0.222 4.098 4.320 -0.000 0.000 0.220 107 K C 0.320 176.722 176.600 -0.331 0.000 1.535 107 K CA 1.730 57.814 56.287 -0.338 0.000 0.473 107 K CB -1.554 30.878 32.500 -0.113 0.000 0.750 107 K HN 0.294 nan 8.250 nan 0.000 0.752 108 G N 1.124 109.876 108.800 -0.081 0.000 2.367 108 G HA2 0.536 4.496 3.960 -0.000 0.000 0.314 108 G HA3 0.536 4.496 3.960 -0.000 0.000 0.314 108 G C -1.121 173.781 174.900 0.003 0.000 1.130 108 G CA -0.265 44.849 45.100 0.023 0.000 0.864 108 G HN 0.435 nan 8.290 nan 0.000 0.486 109 E N -0.067 120.153 120.200 0.033 0.000 2.367 109 E HA 0.534 4.884 4.350 -0.000 0.000 0.273 109 E C -1.422 175.160 176.600 -0.029 0.000 0.903 109 E CA -0.766 55.615 56.400 -0.031 0.000 0.764 109 E CB 3.191 32.890 29.700 -0.001 0.000 1.252 109 E HN 0.247 nan 8.360 nan 0.000 0.446 110 V N 2.696 122.487 119.914 -0.204 0.000 2.623 110 V HA 0.385 4.505 4.120 -0.000 0.000 0.304 110 V C -1.648 174.240 176.094 -0.343 0.000 1.054 110 V CA -0.705 61.514 62.300 -0.135 0.000 0.882 110 V CB 1.132 32.929 31.823 -0.044 0.000 1.002 110 V HN 0.567 nan 8.190 nan 0.000 0.424 111 Y N 1.827 122.131 120.300 0.007 0.000 2.376 111 Y HA 0.627 5.177 4.550 0.000 0.000 0.340 111 Y C 0.407 176.296 175.900 -0.020 0.000 0.965 111 Y CA -0.588 57.509 58.100 -0.005 0.000 1.078 111 Y CB 2.357 40.811 38.460 -0.011 0.000 1.193 111 Y HN 0.506 nan 8.280 nan 0.000 0.452 112 T N 4.729 119.368 114.554 0.142 0.000 2.797 112 T HA 0.672 5.022 4.350 -0.000 0.000 0.279 112 T C -0.895 173.884 174.700 0.131 0.000 0.991 112 T CA -0.471 61.682 62.100 0.090 0.000 0.979 112 T CB 0.159 69.055 68.868 0.047 0.000 0.943 112 T HN 0.516 nan 8.240 nan 0.000 0.444 113 I N 8.832 129.442 120.570 0.067 0.000 2.437 113 I HA 0.349 4.519 4.170 -0.000 0.000 0.279 113 I C -1.994 174.168 176.117 0.075 0.000 1.028 113 I CA -2.168 59.176 61.300 0.072 0.000 1.142 113 I CB 1.943 39.959 38.000 0.027 0.000 1.266 113 I HN 0.462 nan 8.210 nan 0.000 0.461 114 P HA 0.168 nan 4.420 nan 0.000 0.289 114 P C 0.938 178.287 177.300 0.082 0.000 1.299 114 P CA -0.516 62.636 63.100 0.086 0.000 0.766 114 P CB 1.354 33.111 31.700 0.094 0.000 1.226 115 L N 0.375 121.637 121.223 0.064 0.000 2.021 115 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 115 L C 2.832 179.747 176.870 0.075 0.000 1.074 115 L CA 2.816 57.692 54.840 0.059 0.000 0.760 115 L CB -2.095 39.989 42.059 0.042 0.000 0.889 115 L HN 0.583 nan 8.230 nan 0.000 0.433 116 G N -1.915 106.939 108.800 0.089 0.000 2.469 116 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.219 116 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.219 116 G C 1.262 176.264 174.900 0.170 0.000 1.150 116 G CA 1.180 46.349 45.100 0.116 0.000 0.763 116 G HN 0.782 nan 8.290 nan 0.000 0.561 117 G N -1.433 107.465 108.800 0.164 0.000 2.205 117 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.180 117 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.180 117 G C 0.492 175.463 174.900 0.119 0.000 1.004 117 G CA 0.723 45.943 45.100 0.200 0.000 0.670 117 G HN 1.454 nan 8.290 nan 0.000 0.496 118 S N -0.553 115.191 115.700 0.073 0.000 2.614 118 S HA 0.768 5.238 4.470 -0.000 0.000 0.265 118 S C 0.178 174.681 174.600 -0.161 0.000 1.303 118 S CA -0.020 58.137 58.200 -0.071 0.000 1.000 118 S CB 2.388 65.577 63.200 -0.018 0.000 0.935 118 S HN 1.203 nan 8.310 nan 0.000 0.551 119 V N 1.826 121.518 119.914 -0.370 0.000 2.680 119 V HA 0.544 4.664 4.120 -0.000 0.000 0.309 119 V C -0.709 175.027 176.094 -0.596 0.000 1.052 119 V CA -0.725 61.393 62.300 -0.303 0.000 0.908 119 V CB 1.413 33.159 31.823 -0.128 0.000 1.001 119 V HN 0.970 nan 8.190 nan 0.000 0.431 120 H N 2.484 121.601 119.070 0.077 0.000 2.840 120 H HA 0.417 4.973 4.556 -0.000 0.000 0.340 120 H C -0.825 174.517 175.328 0.024 0.000 1.004 120 H CA -0.720 55.352 56.048 0.040 0.000 1.288 120 H CB 2.511 32.268 29.762 -0.009 0.000 1.607 120 H HN 0.621 nan 8.280 nan 0.000 0.522 121 K N 4.236 124.671 120.400 0.058 0.000 2.227 121 K HA 0.549 4.869 4.320 -0.000 0.000 0.280 121 K C -0.997 175.512 176.600 -0.152 0.000 1.041 121 K CA -0.331 55.832 56.287 -0.208 0.000 0.905 121 K CB 0.622 32.974 32.500 -0.248 0.000 1.068 121 K HN 0.471 nan 8.250 nan 0.000 0.470 122 L N 4.491 125.592 121.223 -0.204 0.000 2.479 122 L HA 0.378 4.718 4.340 -0.000 0.000 0.255 122 L C -2.065 174.727 176.870 -0.129 0.000 1.026 122 L CA -2.173 52.573 54.840 -0.157 0.000 0.842 122 L CB 2.091 44.026 42.059 -0.207 0.000 1.444 122 L HN 0.459 nan 8.230 nan 0.000 0.409 123 P HA -0.068 nan 4.420 nan 0.000 0.217 123 P C -1.163 176.143 177.300 0.010 0.000 1.151 123 P CA 1.283 64.405 63.100 0.035 0.000 0.828 123 P CB 0.143 31.915 31.700 0.121 0.000 0.788 124 Y N -3.714 116.364 120.300 -0.370 0.000 2.638 124 Y HA 0.777 5.327 4.550 -0.000 0.000 0.335 124 Y C -1.860 173.912 175.900 -0.212 0.000 1.155 124 Y CA -1.947 55.982 58.100 -0.285 0.000 1.046 124 Y CB 0.768 38.964 38.460 -0.440 0.000 1.303 124 Y HN -0.163 nan 8.280 nan 0.000 0.460 125 A N 3.179 125.879 122.820 -0.199 0.000 2.488 125 A HA 0.763 5.083 4.320 -0.000 0.000 0.298 125 A C -1.659 175.837 177.584 -0.146 0.000 1.044 125 A CA -0.637 51.225 52.037 -0.291 0.000 0.693 125 A CB 1.496 20.397 19.000 -0.165 0.000 1.272 125 A HN 1.181 nan 8.150 nan 0.000 0.402 126 I N -1.125 119.314 120.570 -0.219 0.000 2.646 126 I HA 0.981 5.151 4.170 -0.000 0.000 0.299 126 I C -0.231 175.807 176.117 -0.130 0.000 1.036 126 I CA -0.882 60.324 61.300 -0.156 0.000 1.074 126 I CB 1.087 38.956 38.000 -0.218 0.000 1.258 126 I HN 1.344 nan 8.210 nan 0.000 0.430 127 A N 2.762 125.548 122.820 -0.058 0.000 2.581 127 A HA 0.969 5.289 4.320 -0.000 0.000 0.290 127 A C -0.214 177.375 177.584 0.009 0.000 1.119 127 A CA -0.173 51.858 52.037 -0.010 0.000 0.670 127 A CB 0.931 19.927 19.000 -0.007 0.000 1.280 127 A HN 2.520 nan 8.150 nan 0.000 0.425 128 G N -0.940 107.873 108.800 0.022 0.000 2.612 128 G HA2 0.328 4.288 3.960 -0.000 0.000 0.686 128 G HA3 0.328 4.288 3.960 -0.000 0.000 0.686 128 G C 0.779 175.694 174.900 0.025 0.000 1.274 128 G CA 0.405 45.520 45.100 0.026 0.000 0.849 128 G HN 2.219 nan 8.290 nan 0.000 0.595 129 S N -0.530 115.188 115.700 0.030 0.000 2.353 129 S HA -0.003 4.467 4.470 -0.000 0.000 0.222 129 S C 2.681 177.283 174.600 0.003 0.000 1.035 129 S CA 2.283 60.493 58.200 0.016 0.000 1.025 129 S CB -0.905 62.329 63.200 0.056 0.000 0.902 129 S HN 2.296 nan 8.310 nan 0.000 0.440 130 G N 1.880 110.743 108.800 0.105 0.000 2.479 130 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 130 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 130 G C 1.690 176.671 174.900 0.134 0.000 1.115 130 G CA 1.374 46.609 45.100 0.224 0.000 0.757 130 G HN 0.804 nan 8.290 nan 0.000 0.560 131 S N 1.311 117.041 115.700 0.050 0.000 2.383 131 S HA -0.243 4.227 4.470 -0.000 0.000 0.229 131 S C 2.455 177.127 174.600 0.120 0.000 1.030 131 S CA 2.345 60.570 58.200 0.043 0.000 1.002 131 S CB -1.298 61.913 63.200 0.017 0.000 0.829 131 S HN 0.591 nan 8.310 nan 0.000 0.467 132 T N -0.592 113.949 114.554 -0.021 0.000 2.778 132 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 132 T C 1.309 175.931 174.700 -0.130 0.000 1.050 132 T CA 1.354 63.384 62.100 -0.115 0.000 1.137 132 T CB -0.977 67.576 68.868 -0.524 0.000 0.860 132 T HN 0.442 nan 8.240 nan 0.000 0.468 133 F N 1.626 121.667 119.950 0.151 0.000 2.710 133 F HA 0.315 4.842 4.527 -0.000 0.000 0.298 133 F C 1.607 177.469 175.800 0.103 0.000 1.137 133 F CA -0.722 57.319 58.000 0.068 0.000 1.444 133 F CB -0.460 38.574 39.000 0.056 0.000 1.111 133 F HN 0.301 nan 8.300 nan 0.000 0.580 134 I N -5.048 115.686 120.570 0.274 0.000 3.927 134 I HA 0.194 4.364 4.170 -0.000 0.000 0.332 134 I C 1.163 177.406 176.117 0.209 0.000 1.485 134 I CA -0.534 60.901 61.300 0.225 0.000 1.131 134 I CB -1.527 36.554 38.000 0.135 0.000 1.092 134 I HN -0.069 nan 8.210 nan 0.000 0.410 135 Y N 2.251 122.623 120.300 0.121 0.000 2.181 135 Y HA -0.036 4.514 4.550 -0.000 0.000 0.288 135 Y C 2.586 178.575 175.900 0.148 0.000 1.146 135 Y CA 2.080 60.246 58.100 0.110 0.000 1.164 135 Y CB -0.445 38.035 38.460 0.033 0.000 0.982 135 Y HN 0.345 nan 8.280 nan 0.000 0.515 136 G N -1.327 107.649 108.800 0.293 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 1.506 176.544 174.900 0.229 0.000 1.202 136 G CA 0.966 46.198 45.100 0.220 0.000 0.788 136 G HN 0.460 nan 8.290 nan 0.000 0.539 137 Y N 1.058 121.444 120.300 0.143 0.000 2.081 137 Y HA -0.299 4.251 4.550 -0.000 0.000 0.280 137 Y C 2.999 179.015 175.900 0.194 0.000 1.163 137 Y CA 1.877 60.065 58.100 0.148 0.000 1.135 137 Y CB -0.652 37.888 38.460 0.134 0.000 0.970 137 Y HN 0.270 nan 8.280 nan 0.000 0.498 138 C N 0.037 119.539 119.300 0.338 0.000 2.413 138 C HA -0.209 4.251 4.460 -0.000 0.000 0.276 138 C C 2.498 177.644 174.990 0.261 0.000 1.236 138 C CA 1.533 60.764 59.018 0.354 0.000 1.735 138 C CB -1.355 26.620 27.740 0.392 0.000 2.031 138 C HN 0.715 nan 8.230 nan 0.000 0.474 139 D N 0.363 120.917 120.400 0.257 0.000 2.182 139 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 139 D C 2.138 178.505 176.300 0.112 0.000 0.986 139 D CA 1.168 55.304 54.000 0.228 0.000 0.847 139 D CB 0.020 40.942 40.800 0.203 0.000 0.942 139 D HN 0.320 nan 8.370 nan 0.000 0.467 140 K N -0.272 120.152 120.400 0.039 0.000 2.305 140 K HA 0.062 4.382 4.320 -0.000 0.000 0.199 140 K C 0.838 177.364 176.600 -0.122 0.000 1.047 140 K CA 0.507 56.772 56.287 -0.038 0.000 0.976 140 K CB 0.044 32.514 32.500 -0.050 0.000 0.765 140 K HN 0.200 nan 8.250 nan 0.000 0.474 141 N N -0.439 118.159 118.700 -0.170 0.000 2.184 141 N HA 0.052 4.792 4.740 -0.000 0.000 0.206 141 N C -0.527 174.743 175.510 -0.400 0.000 1.151 141 N CA -0.236 52.670 53.050 -0.241 0.000 0.878 141 N CB 0.286 38.586 38.487 -0.310 0.000 1.014 141 N HN -0.010 nan 8.380 nan 0.000 0.512 142 F N 1.772 121.392 119.950 -0.551 0.000 2.404 142 F HA 0.473 5.000 4.527 -0.000 0.000 0.345 142 F C -0.091 175.413 175.800 -0.493 0.000 1.110 142 F CA -0.683 56.795 58.000 -0.870 0.000 1.130 142 F CB 0.563 38.984 39.000 -0.965 0.000 1.129 142 F HN -0.240 nan 8.300 nan 0.000 0.500 143 R N 4.275 123.850 120.500 -1.542 0.000 2.628 143 R HA 0.272 4.612 4.340 -0.000 0.000 0.288 143 R C -1.037 174.484 176.300 -1.297 0.000 0.980 143 R CA -0.998 54.451 56.100 -1.085 0.000 0.891 143 R CB 2.052 32.001 30.300 -0.585 0.000 1.188 143 R HN 0.670 nan 8.270 nan 0.000 0.450 144 E N 1.232 120.968 120.200 -0.773 0.000 2.366 144 E HA 0.070 4.420 4.350 -0.000 0.000 0.266 144 E C -0.465 175.997 176.600 -0.230 0.000 1.051 144 E CA 0.037 56.201 56.400 -0.393 0.000 0.884 144 E CB 0.463 30.102 29.700 -0.101 0.000 1.006 144 E HN 0.563 nan 8.360 nan 0.000 0.417 145 N N 1.601 120.242 118.700 -0.099 0.000 2.783 145 N HA -0.191 4.549 4.740 -0.000 0.000 0.247 145 N C -0.668 174.823 175.510 -0.032 0.000 1.089 145 N CA -0.136 52.890 53.050 -0.039 0.000 0.690 145 N CB -0.932 37.525 38.487 -0.050 0.000 0.991 145 N HN 0.391 nan 8.380 nan 0.000 0.552 146 M N 0.310 119.895 119.600 -0.027 0.000 2.163 146 M HA 0.212 4.692 4.480 -0.000 0.000 0.305 146 M C 1.288 177.660 176.300 0.119 0.000 1.166 146 M CA -0.109 55.169 55.300 -0.038 0.000 1.132 146 M CB 0.597 33.118 32.600 -0.131 0.000 1.413 146 M HN 0.280 nan 8.290 nan 0.000 0.478 147 S N -0.120 115.608 115.700 0.047 0.000 2.669 147 S HA 0.247 4.717 4.470 -0.000 0.000 0.270 147 S C 0.748 175.322 174.600 -0.044 0.000 1.225 147 S CA -0.752 57.506 58.200 0.097 0.000 0.991 147 S CB 1.331 64.545 63.200 0.023 0.000 0.987 147 S HN 0.803 nan 8.310 nan 0.000 0.552 148 K N 0.877 121.237 120.400 -0.066 0.000 2.009 148 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 148 K C 1.862 178.286 176.600 -0.294 0.000 1.049 148 K CA 2.103 58.133 56.287 -0.429 0.000 0.929 148 K CB -0.569 31.848 32.500 -0.138 0.000 0.714 148 K HN 0.815 nan 8.250 nan 0.000 0.440 149 E N 0.545 120.664 120.200 -0.135 0.000 2.130 149 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 149 E C 2.027 178.575 176.600 -0.087 0.000 0.998 149 E CA 1.678 58.023 56.400 -0.091 0.000 0.806 149 E CB -0.060 29.610 29.700 -0.050 0.000 0.738 149 E HN 0.460 nan 8.360 nan 0.000 0.459 150 E N 0.261 120.405 120.200 -0.095 0.000 2.051 150 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 150 E C 2.178 178.739 176.600 -0.065 0.000 0.991 150 E CA 1.542 57.893 56.400 -0.082 0.000 0.799 150 E CB -0.094 29.548 29.700 -0.097 0.000 0.748 150 E HN 0.193 nan 8.360 nan 0.000 0.449 151 T N 0.853 115.323 114.554 -0.139 0.000 2.746 151 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 151 T C 2.088 176.775 174.700 -0.022 0.000 1.039 151 T CA 0.949 62.992 62.100 -0.095 0.000 1.142 151 T CB -0.140 68.504 68.868 -0.373 0.000 0.866 151 T HN -0.028 nan 8.240 nan 0.000 0.444 152 V N 1.995 121.843 119.914 -0.109 0.000 2.490 152 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 152 V C 2.238 178.352 176.094 0.034 0.000 1.061 152 V CA 1.599 63.867 62.300 -0.053 0.000 1.064 152 V CB -0.496 31.280 31.823 -0.079 0.000 0.670 152 V HN 0.420 nan 8.190 nan 0.000 0.461 153 D N -0.702 119.732 120.400 0.057 0.000 2.183 153 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 153 D C 1.840 178.264 176.300 0.206 0.000 0.969 153 D CA 0.862 54.936 54.000 0.124 0.000 0.842 153 D CB -0.186 40.637 40.800 0.039 0.000 0.957 153 D HN 0.444 nan 8.370 nan 0.000 0.484 154 F N 1.541 121.503 119.950 0.019 0.000 2.102 154 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 154 F C 2.073 177.961 175.800 0.147 0.000 1.105 154 F CA 1.074 59.118 58.000 0.074 0.000 1.239 154 F CB -0.437 38.575 39.000 0.021 0.000 0.991 154 F HN -0.156 nan 8.300 nan 0.000 0.474 155 I N 0.206 120.772 120.570 -0.007 0.000 2.315 155 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 155 I C 2.487 178.564 176.117 -0.067 0.000 1.117 155 I CA 1.444 62.668 61.300 -0.127 0.000 1.404 155 I CB -0.490 37.498 38.000 -0.020 0.000 1.071 155 I HN 0.096 nan 8.210 nan 0.000 0.419 156 K N 0.112 120.526 120.400 0.024 0.000 2.097 156 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 156 K C 2.106 178.687 176.600 -0.031 0.000 1.049 156 K CA 1.645 57.939 56.287 0.012 0.000 0.933 156 K CB -0.028 32.507 32.500 0.058 0.000 0.717 156 K HN 0.305 nan 8.250 nan 0.000 0.442 157 H N -0.443 118.584 119.070 -0.072 0.000 2.307 157 H HA 0.047 4.603 4.556 -0.000 0.000 0.303 157 H C 2.237 177.399 175.328 -0.278 0.000 1.073 157 H CA 1.735 57.713 56.048 -0.117 0.000 1.338 157 H CB -0.292 29.489 29.762 0.032 0.000 1.389 157 H HN 0.111 nan 8.280 nan 0.000 0.503 158 S N 0.525 116.130 115.700 -0.159 0.000 2.392 158 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 158 S C 2.317 176.810 174.600 -0.179 0.000 1.041 158 S CA 1.553 59.595 58.200 -0.263 0.000 1.100 158 S CB -0.626 62.380 63.200 -0.322 0.000 1.029 158 S HN 0.255 nan 8.310 nan 0.000 0.424 159 L N 1.776 122.918 121.223 -0.135 0.000 2.127 159 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 159 L C 2.742 179.560 176.870 -0.088 0.000 1.089 159 L CA 1.484 56.274 54.840 -0.082 0.000 0.757 159 L CB -1.001 41.018 42.059 -0.067 0.000 0.899 159 L HN 0.469 nan 8.230 nan 0.000 0.434 160 S N -1.279 114.341 115.700 -0.134 0.000 2.399 160 S HA -0.193 4.277 4.470 -0.000 0.000 0.231 160 S C 1.915 176.421 174.600 -0.156 0.000 1.022 160 S CA 0.686 58.792 58.200 -0.157 0.000 0.983 160 S CB -0.208 62.863 63.200 -0.215 0.000 0.803 160 S HN 0.412 nan 8.310 nan 0.000 0.480 161 Q N 1.350 121.065 119.800 -0.141 0.000 2.049 161 Q HA 0.160 4.500 4.340 -0.000 0.000 0.198 161 Q C 2.695 178.757 176.000 0.102 0.000 0.971 161 Q CA 1.500 57.275 55.803 -0.047 0.000 0.833 161 Q CB -0.922 27.781 28.738 -0.058 0.000 0.896 161 Q HN 0.680 nan 8.270 nan 0.000 0.434 162 A N 1.297 124.183 122.820 0.111 0.000 1.892 162 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 162 A C 2.143 179.813 177.584 0.144 0.000 1.188 162 A CA 1.445 53.615 52.037 0.221 0.000 0.631 162 A CB -0.856 18.229 19.000 0.141 0.000 0.822 162 A HN 0.348 nan 8.150 nan 0.000 0.447 163 I N -0.632 119.950 120.570 0.019 0.000 2.361 163 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 163 I C 2.535 178.578 176.117 -0.124 0.000 1.133 163 I CA 1.852 63.130 61.300 -0.035 0.000 1.413 163 I CB -0.326 37.632 38.000 -0.069 0.000 1.073 163 I HN 0.449 nan 8.210 nan 0.000 0.424 164 K N 0.734 120.994 120.400 -0.233 0.000 2.032 164 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 164 K C 1.935 178.146 176.600 -0.647 0.000 1.048 164 K CA 2.016 57.995 56.287 -0.514 0.000 0.927 164 K CB -0.179 31.863 32.500 -0.763 0.000 0.712 164 K HN 0.283 nan 8.250 nan 0.000 0.441 165 W N 0.651 121.804 121.300 -0.244 0.000 2.588 165 W HA 0.097 4.757 4.660 -0.000 0.000 0.277 165 W C 0.367 176.646 176.519 -0.400 0.000 1.221 165 W CA -0.431 56.628 57.345 -0.478 0.000 1.355 165 W CB -0.101 28.770 29.460 -0.981 0.000 1.083 165 W HN 0.059 nan 8.180 nan 0.000 0.581 166 D N -0.147 120.304 120.400 0.085 0.000 2.325 166 D HA 0.201 4.841 4.640 -0.000 0.000 0.251 166 D C 1.504 177.871 176.300 0.111 0.000 1.196 166 D CA 0.316 54.473 54.000 0.262 0.000 0.866 166 D CB 1.335 42.395 40.800 0.432 0.000 1.101 166 D HN 0.072 nan 8.370 nan 0.000 0.476 167 G N 2.197 111.050 108.800 0.088 0.000 2.509 167 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 167 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 167 G C 1.334 176.257 174.900 0.038 0.000 1.124 167 G CA 0.300 45.423 45.100 0.038 0.000 0.776 167 G HN 0.504 nan 8.290 nan 0.000 0.547 168 S N 0.126 115.868 115.700 0.070 0.000 2.489 168 S HA 0.123 4.593 4.470 -0.000 0.000 0.228 168 S C 1.181 175.804 174.600 0.038 0.000 0.995 168 S CA 0.100 58.331 58.200 0.053 0.000 0.934 168 S CB 0.195 63.438 63.200 0.071 0.000 0.771 168 S HN 0.257 nan 8.310 nan 0.000 0.522 169 S N 0.086 115.814 115.700 0.047 0.000 2.638 169 S HA 0.818 5.288 4.470 -0.000 0.000 0.298 169 S C 0.391 174.988 174.600 -0.004 0.000 1.111 169 S CA -0.333 57.884 58.200 0.028 0.000 1.027 169 S CB 1.815 65.047 63.200 0.053 0.000 1.064 169 S HN 0.573 nan 8.310 nan 0.000 0.525 170 G N -0.626 108.163 108.800 -0.018 0.000 2.333 170 G HA2 0.555 4.515 3.960 -0.000 0.000 0.288 170 G HA3 0.555 4.515 3.960 -0.000 0.000 0.288 170 G C -0.131 174.745 174.900 -0.039 0.000 1.286 170 G CA 0.329 45.405 45.100 -0.040 0.000 0.865 170 G HN 1.586 nan 8.290 nan 0.000 0.506 171 G N -1.925 106.847 108.800 -0.047 0.000 2.496 171 G HA2 0.323 4.283 3.960 -0.000 0.000 0.243 171 G HA3 0.323 4.283 3.960 -0.000 0.000 0.243 171 G C 0.634 175.510 174.900 -0.040 0.000 1.176 171 G CA 1.248 46.323 45.100 -0.041 0.000 0.940 171 G HN 2.358 nan 8.290 nan 0.000 0.573 172 V N -0.841 119.055 119.914 -0.030 0.000 2.973 172 V HA 0.824 4.944 4.120 -0.000 0.000 0.314 172 V C 0.804 176.882 176.094 -0.026 0.000 1.066 172 V CA -1.061 61.221 62.300 -0.029 0.000 1.021 172 V CB 1.584 33.395 31.823 -0.020 0.000 1.076 172 V HN 0.904 nan 8.190 nan 0.000 0.462 173 I N 2.797 123.349 120.570 -0.030 0.000 2.336 173 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 173 I C 0.424 176.529 176.117 -0.019 0.000 0.991 173 I CA -0.423 60.860 61.300 -0.027 0.000 1.227 173 I CB 1.276 39.253 38.000 -0.039 0.000 1.366 173 I HN 0.668 nan 8.210 nan 0.000 0.466 174 R N 6.645 127.139 120.500 -0.009 0.000 2.664 174 R HA 0.797 5.137 4.340 -0.000 0.000 0.286 174 R C -0.895 175.397 176.300 -0.013 0.000 0.967 174 R CA -0.782 55.316 56.100 -0.004 0.000 0.933 174 R CB 2.336 32.646 30.300 0.018 0.000 1.146 174 R HN 0.546 nan 8.270 nan 0.000 0.468 175 M N 1.268 120.849 119.600 -0.032 0.000 2.531 175 M HA 0.448 4.928 4.480 -0.000 0.000 0.286 175 M C -1.418 174.818 176.300 -0.107 0.000 1.232 175 M CA -1.049 54.218 55.300 -0.054 0.000 0.877 175 M CB 2.953 35.521 32.600 -0.053 0.000 1.726 175 M HN 0.224 nan 8.290 nan 0.000 0.463 176 V N 2.401 122.218 119.914 -0.162 0.000 2.569 176 V HA 0.422 4.542 4.120 -0.000 0.000 0.301 176 V C -0.802 175.140 176.094 -0.253 0.000 1.044 176 V CA -0.782 61.327 62.300 -0.319 0.000 0.874 176 V CB 2.181 33.619 31.823 -0.641 0.000 1.002 176 V HN 0.636 nan 8.190 nan 0.000 0.424 177 V N 6.244 126.036 119.914 -0.202 0.000 2.407 177 V HA 0.483 4.603 4.120 -0.000 0.000 0.278 177 V C -0.430 175.598 176.094 -0.112 0.000 1.037 177 V CA -0.549 61.697 62.300 -0.091 0.000 0.900 177 V CB 1.454 33.248 31.823 -0.048 0.000 0.983 177 V HN 0.563 nan 8.190 nan 0.000 0.459 178 L N 5.881 127.090 121.223 -0.023 0.000 2.366 178 L HA 0.635 4.975 4.340 -0.000 0.000 0.266 178 L C 0.329 177.121 176.870 -0.130 0.000 1.010 178 L CA 0.381 55.196 54.840 -0.041 0.000 0.879 178 L CB 1.449 43.542 42.059 0.058 0.000 1.228 178 L HN 0.996 nan 8.230 nan 0.000 0.439 179 T N -1.352 112.980 114.554 -0.369 0.000 2.864 179 T HA 0.688 5.038 4.350 -0.000 0.000 0.289 179 T C 1.108 175.190 174.700 -1.030 0.000 1.082 179 T CA -0.141 61.477 62.100 -0.804 0.000 1.009 179 T CB 1.531 70.203 68.868 -0.327 0.000 1.234 179 T HN 0.256 nan 8.240 nan 0.000 0.526 180 A N 0.592 122.746 122.820 -1.109 0.000 1.986 180 A HA 0.364 4.684 4.320 -0.000 0.000 0.220 180 A C 1.687 179.154 177.584 -0.195 0.000 1.171 180 A CA 1.454 53.234 52.037 -0.428 0.000 0.640 180 A CB -1.546 17.421 19.000 -0.055 0.000 0.811 180 A HN 1.434 nan 8.150 nan 0.000 0.451 184 V N 1.093 120.991 119.914 -0.028 0.000 2.444 184 V HA 0.640 4.760 4.120 -0.000 0.000 0.294 184 V C -0.483 175.567 176.094 -0.074 0.000 1.022 184 V CA -0.475 61.789 62.300 -0.060 0.000 0.850 184 V CB 1.403 33.239 31.823 0.021 0.000 0.992 184 V HN 0.733 nan 8.190 nan 0.000 0.426 185 E N 4.581 124.709 120.200 -0.120 0.000 2.210 185 E HA 0.485 4.835 4.350 -0.000 0.000 0.266 185 E C -0.831 175.691 176.600 -0.129 0.000 0.883 185 E CA -0.915 55.428 56.400 -0.095 0.000 0.761 185 E CB 1.368 31.027 29.700 -0.068 0.000 1.156 185 E HN 0.471 nan 8.360 nan 0.000 0.412 186 R N 4.238 124.686 120.500 -0.087 0.000 2.265 186 R HA 0.479 4.819 4.340 -0.000 0.000 0.319 186 R C -0.383 175.886 176.300 -0.052 0.000 1.006 186 R CA -0.324 55.730 56.100 -0.077 0.000 0.880 186 R CB 0.713 30.997 30.300 -0.027 0.000 1.077 186 R HN 0.554 nan 8.270 nan 0.000 0.454 187 L N 0.000 121.191 121.223 -0.054 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 187 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502