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 3m3r_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYFSTLTYGF NGNVTGDDTG KIGGLIGANV SIGHTLKYVQ DATA SEQUENCE PDFKTILESP TDKKVGWKVI FNNMVNQNWG PYDRDSWNPV YGNQLFMKTR DATA SEQUENCE NGSMKAADNF LDPNKASSLL SSGFSPDFAT VITMDRKASK QQTNIDVIYE DATA SEQUENCE RVRDDYQLHW TSTNWKGTNT KDKWTDRSSE RYKIDWEKEE MTN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 D N 1.314 121.713 120.400 -0.002 0.000 2.191 2 D HA -0.245 4.395 4.640 0.000 0.000 0.190 2 D C 2.266 178.566 176.300 0.001 0.000 1.007 2 D CA 2.442 56.442 54.000 -0.001 0.000 0.865 2 D CB -0.246 40.552 40.800 -0.003 0.000 0.929 2 D HN 0.832 nan 8.370 nan 0.000 0.447 3 S N 0.430 116.130 115.700 0.000 0.000 2.442 3 S HA -0.148 4.322 4.470 0.000 0.000 0.236 3 S C 1.388 175.989 174.600 0.002 0.000 1.007 3 S CA 0.965 59.166 58.200 0.001 0.000 0.965 3 S CB -0.103 63.097 63.200 0.000 0.000 0.773 3 S HN 0.178 nan 8.310 nan 0.000 0.504 4 D N 2.102 122.503 120.400 0.003 0.000 2.264 4 D HA 0.013 4.653 4.640 0.000 0.000 0.208 4 D C 1.495 177.797 176.300 0.004 0.000 0.966 4 D CA 1.228 55.230 54.000 0.004 0.000 0.864 4 D CB -0.116 40.687 40.800 0.005 0.000 0.933 4 D HN 0.745 nan 8.370 nan 0.000 0.499 5 I N -2.425 118.147 120.570 0.004 0.000 3.816 5 I HA 0.241 4.411 4.170 0.000 0.000 0.334 5 I C -0.767 175.352 176.117 0.003 0.000 1.551 5 I CA -0.479 60.823 61.300 0.004 0.000 1.153 5 I CB -0.356 37.647 38.000 0.004 0.000 1.197 5 I HN -0.292 nan 8.210 nan 0.000 0.439 6 N N 1.225 119.927 118.700 0.003 0.000 2.741 6 N HA -0.164 4.576 4.740 0.000 0.000 0.250 6 N C -0.545 174.966 175.510 0.002 0.000 1.115 6 N CA 0.902 53.954 53.050 0.002 0.000 0.724 6 N CB -1.389 37.099 38.487 0.003 0.000 1.090 6 N HN 0.575 nan 8.380 nan 0.000 0.558 7 I N -0.344 120.227 120.570 0.002 0.000 2.530 7 I HA 0.260 4.430 4.170 0.000 0.000 0.297 7 I C 0.527 176.645 176.117 0.001 0.000 1.011 7 I CA -1.156 60.145 61.300 0.002 0.000 1.107 7 I CB 1.469 39.470 38.000 0.003 0.000 1.285 7 I HN -0.144 nan 8.210 nan 0.000 0.436 8 K N 3.251 123.651 120.400 0.001 0.000 2.491 8 K HA 0.028 4.348 4.320 0.000 0.000 0.279 8 K C -0.333 176.266 176.600 -0.002 0.000 1.026 8 K CA 0.445 56.731 56.287 -0.000 0.000 1.070 8 K CB -0.030 32.470 32.500 0.000 0.000 0.887 8 K HN 0.503 nan 8.250 nan 0.000 0.481 9 T N 2.990 117.542 114.554 -0.003 0.000 2.866 9 T HA 0.182 4.532 4.350 0.000 0.000 0.293 9 T C 1.304 176.000 174.700 -0.007 0.000 1.005 9 T CA 1.229 63.326 62.100 -0.005 0.000 1.162 9 T CB 0.079 68.943 68.868 -0.006 0.000 0.968 9 T HN 0.770 nan 8.240 nan 0.000 0.530 10 G N 3.302 112.097 108.800 -0.009 0.000 2.179 10 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 10 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 10 G C 1.162 176.057 174.900 -0.010 0.000 0.977 10 G CA 0.566 45.659 45.100 -0.012 0.000 0.641 10 G HN 0.738 nan 8.290 nan 0.000 0.533 11 T N 0.918 115.469 114.554 -0.006 0.000 2.759 11 T HA -0.111 4.239 4.350 0.000 0.000 0.269 11 T C 2.553 177.252 174.700 -0.002 0.000 1.042 11 T CA 2.785 64.883 62.100 -0.002 0.000 1.140 11 T CB -0.393 68.475 68.868 0.001 0.000 0.864 11 T HN 1.107 nan 8.240 nan 0.000 0.455 12 T N -0.755 113.796 114.554 -0.004 0.000 3.107 12 T HA 0.120 4.470 4.350 0.000 0.000 0.249 12 T C 0.250 174.939 174.700 -0.019 0.000 1.096 12 T CA -0.367 61.731 62.100 -0.003 0.000 1.012 12 T CB -0.020 68.850 68.868 0.003 0.000 0.977 12 T HN 0.098 nan 8.240 nan 0.000 0.527 13 D N 1.458 121.841 120.400 -0.027 0.000 2.339 13 D HA 0.364 5.004 4.640 0.000 0.000 0.245 13 D C 0.244 176.504 176.300 -0.066 0.000 1.115 13 D CA -0.291 53.681 54.000 -0.047 0.000 0.917 13 D CB 1.190 41.966 40.800 -0.039 0.000 1.192 13 D HN 0.328 nan 8.370 nan 0.000 0.428 14 I N -0.017 120.486 120.570 -0.112 0.000 2.577 14 I HA 0.373 4.543 4.170 0.000 0.000 0.300 14 I C 1.527 177.597 176.117 -0.080 0.000 0.990 14 I CA 0.105 61.314 61.300 -0.152 0.000 1.283 14 I CB 1.521 39.325 38.000 -0.326 0.000 1.411 14 I HN 0.651 nan 8.210 nan 0.000 0.515 15 G N 2.901 111.672 108.800 -0.049 0.000 2.316 15 G HA2 -0.223 3.737 3.960 0.000 0.000 0.203 15 G HA3 -0.223 3.737 3.960 0.000 0.000 0.203 15 G C 0.244 175.147 174.900 0.005 0.000 0.999 15 G CA -0.027 45.067 45.100 -0.010 0.000 0.649 15 G HN 0.736 nan 8.290 nan 0.000 0.489 16 S N 0.498 116.198 115.700 -0.000 0.000 2.573 16 S HA 0.346 4.816 4.470 0.000 0.000 0.277 16 S C 0.910 175.520 174.600 0.015 0.000 1.346 16 S CA 0.865 59.069 58.200 0.007 0.000 1.034 16 S CB 1.007 64.209 63.200 0.004 0.000 0.879 16 S HN 1.370 nan 8.310 nan 0.000 0.528 17 N N 0.204 118.913 118.700 0.016 0.000 2.710 17 N HA -0.183 4.557 4.740 0.000 0.000 0.249 17 N C -1.152 174.374 175.510 0.026 0.000 1.059 17 N CA 1.030 54.091 53.050 0.019 0.000 0.720 17 N CB -1.108 37.390 38.487 0.018 0.000 0.983 17 N HN 0.805 nan 8.380 nan 0.000 0.544 18 T N 0.534 115.106 114.554 0.029 0.000 2.861 18 T HA 0.251 4.601 4.350 0.000 0.000 0.287 18 T C -0.283 174.442 174.700 0.042 0.000 1.003 18 T CA -0.365 61.759 62.100 0.040 0.000 0.977 18 T CB 1.816 70.713 68.868 0.049 0.000 0.996 18 T HN 0.001 nan 8.240 nan 0.000 0.448 19 T N 2.992 117.573 114.554 0.045 0.000 2.727 19 T HA 0.363 4.713 4.350 0.000 0.000 0.295 19 T C 0.306 175.042 174.700 0.060 0.000 0.915 19 T CA -0.369 61.757 62.100 0.043 0.000 1.066 19 T CB 0.199 69.088 68.868 0.034 0.000 0.891 19 T HN 0.324 nan 8.240 nan 0.000 0.516 20 V N 5.581 125.531 119.914 0.060 0.000 2.465 20 V HA 0.346 4.466 4.120 0.000 0.000 0.279 20 V C 0.238 176.376 176.094 0.073 0.000 1.045 20 V CA -0.738 61.611 62.300 0.081 0.000 0.938 20 V CB 1.153 33.018 31.823 0.071 0.000 0.986 20 V HN 0.634 nan 8.190 nan 0.000 0.467 21 K N 3.660 124.129 120.400 0.115 0.000 2.307 21 K HA 0.552 4.872 4.320 0.000 0.000 0.263 21 K C 0.040 176.686 176.600 0.077 0.000 0.973 21 K CA -0.323 56.017 56.287 0.089 0.000 0.846 21 K CB 1.904 34.451 32.500 0.079 0.000 1.100 21 K HN 0.909 nan 8.250 nan 0.000 0.438 22 T N -1.380 113.108 114.554 -0.111 0.000 2.927 22 T HA 0.884 5.234 4.350 0.000 0.000 0.286 22 T C 0.257 174.515 174.700 -0.737 0.000 1.040 22 T CA -0.960 60.860 62.100 -0.467 0.000 1.010 22 T CB 2.237 70.867 68.868 -0.398 0.000 1.177 22 T HN 0.540 nan 8.240 nan 0.000 0.546 23 G N -0.424 107.518 108.800 -1.431 0.000 2.601 23 G HA2 0.516 4.476 3.960 0.000 0.000 0.291 23 G HA3 0.516 4.476 3.960 0.000 0.000 0.291 23 G C -2.335 172.064 174.900 -0.835 0.000 1.456 23 G CA -0.744 43.673 45.100 -1.139 0.000 0.804 23 G HN 0.894 nan 8.290 nan 0.000 0.499 24 D N -0.573 119.694 120.400 -0.222 0.000 2.738 24 D HA 0.686 5.326 4.640 0.000 0.000 0.237 24 D C -0.755 175.605 176.300 0.100 0.000 1.123 24 D CA -0.489 53.513 54.000 0.002 0.000 0.856 24 D CB 1.653 42.504 40.800 0.084 0.000 1.552 24 D HN 0.190 nan 8.370 nan 0.000 0.480 25 L N 3.515 124.813 121.223 0.125 0.000 2.482 25 L HA 0.482 4.822 4.340 0.000 0.000 0.269 25 L C -1.015 175.912 176.870 0.095 0.000 0.967 25 L CA -0.862 54.066 54.840 0.147 0.000 0.851 25 L CB 1.240 43.445 42.059 0.244 0.000 1.242 25 L HN 0.302 nan 8.230 nan 0.000 0.404 26 V N 2.288 122.237 119.914 0.059 0.000 2.555 26 V HA 0.790 4.910 4.120 0.000 0.000 0.302 26 V C 0.041 176.132 176.094 -0.005 0.000 1.038 26 V CA -0.265 62.026 62.300 -0.015 0.000 0.887 26 V CB 2.354 34.179 31.823 0.005 0.000 0.991 26 V HN 0.854 nan 8.190 nan 0.000 0.434 27 T N 3.902 118.418 114.554 -0.062 0.000 2.952 27 T HA 0.453 4.803 4.350 0.000 0.000 0.305 27 T C -1.590 173.105 174.700 -0.008 0.000 1.064 27 T CA -0.405 61.678 62.100 -0.028 0.000 1.008 27 T CB 1.334 70.160 68.868 -0.071 0.000 1.078 27 T HN 0.561 nan 8.240 nan 0.000 0.459 28 Y N 2.816 123.092 120.300 -0.039 0.000 2.328 28 Y HA 0.415 4.965 4.550 0.000 0.000 0.333 28 Y C -0.487 175.410 175.900 -0.004 0.000 0.958 28 Y CA -0.873 57.229 58.100 0.002 0.000 1.167 28 Y CB 0.941 39.442 38.460 0.069 0.000 1.151 28 Y HN 0.510 nan 8.280 nan 0.000 0.470 29 D N 6.348 126.353 120.400 -0.658 0.000 2.411 29 D HA 0.119 4.759 4.640 0.000 0.000 0.225 29 D C 0.404 176.282 176.300 -0.703 0.000 1.156 29 D CA 0.090 53.805 54.000 -0.476 0.000 0.874 29 D CB 1.031 41.656 40.800 -0.291 0.000 1.034 29 D HN 0.769 nan 8.370 nan 0.000 0.502 30 K N 2.520 122.686 120.400 -0.391 0.000 2.009 30 K HA -0.193 4.127 4.320 0.000 0.000 0.210 30 K C 1.655 178.209 176.600 -0.077 0.000 1.049 30 K CA 1.075 57.302 56.287 -0.100 0.000 0.929 30 K CB 0.177 32.751 32.500 0.123 0.000 0.714 30 K HN 0.439 nan 8.250 nan 0.000 0.440 31 E N 0.794 120.950 120.200 -0.074 0.000 2.110 31 E HA -0.148 4.202 4.350 0.000 0.000 0.193 31 E C 1.388 177.952 176.600 -0.060 0.000 0.988 31 E CA 0.968 57.339 56.400 -0.048 0.000 0.804 31 E CB 0.171 29.846 29.700 -0.040 0.000 0.745 31 E HN 0.247 nan 8.360 nan 0.000 0.458 32 N N -0.467 118.177 118.700 -0.094 0.000 2.336 32 N HA 0.022 4.762 4.740 0.000 0.000 0.189 32 N C 0.340 175.819 175.510 -0.051 0.000 1.113 32 N CA 0.871 53.885 53.050 -0.061 0.000 0.858 32 N CB 1.030 39.490 38.487 -0.044 0.000 0.970 32 N HN 0.232 nan 8.380 nan 0.000 0.471 33 G N 1.665 110.401 108.800 -0.107 0.000 2.350 33 G HA2 -0.284 3.676 3.960 0.000 0.000 0.298 33 G HA3 -0.284 3.676 3.960 0.000 0.000 0.298 33 G C -0.225 174.680 174.900 0.009 0.000 1.037 33 G CA 0.206 45.296 45.100 -0.016 0.000 1.074 33 G HN 0.236 nan 8.290 nan 0.000 0.511 34 M N 0.585 120.074 119.600 -0.186 0.000 2.204 34 M HA 0.277 4.757 4.480 0.000 0.000 0.293 34 M C -0.181 176.089 176.300 -0.049 0.000 0.994 34 M CA -0.718 54.566 55.300 -0.027 0.000 0.925 34 M CB 2.048 34.651 32.600 0.005 0.000 1.577 34 M HN 0.372 nan 8.290 nan 0.000 0.439 35 H N 4.789 123.926 119.070 0.113 0.000 2.690 35 H HA 0.369 4.925 4.556 0.000 0.000 0.289 35 H C -1.283 174.053 175.328 0.014 0.000 1.089 35 H CA -0.245 55.916 56.048 0.189 0.000 1.299 35 H CB 0.777 30.670 29.762 0.219 0.000 1.405 35 H HN 0.632 nan 8.280 nan 0.000 0.463 36 K N 5.025 125.184 120.400 -0.403 0.000 2.307 36 K HA 0.263 4.583 4.320 0.000 0.000 0.263 36 K C -0.312 176.052 176.600 -0.393 0.000 0.973 36 K CA -0.936 55.024 56.287 -0.544 0.000 0.846 36 K CB 1.964 33.969 32.500 -0.825 0.000 1.100 36 K HN 0.334 nan 8.250 nan 0.000 0.438 37 K N 3.060 123.324 120.400 -0.227 0.000 2.378 37 K HA 0.377 4.697 4.320 0.000 0.000 0.252 37 K C -1.473 175.136 176.600 0.015 0.000 0.931 37 K CA -0.745 55.477 56.287 -0.108 0.000 0.794 37 K CB 2.026 34.473 32.500 -0.090 0.000 1.181 37 K HN 0.373 nan 8.250 nan 0.000 0.425 38 V N 5.511 125.443 119.914 0.030 0.000 2.409 38 V HA 0.404 4.525 4.120 0.000 0.000 0.291 38 V C -0.813 175.339 176.094 0.098 0.000 1.020 38 V CA -0.889 61.420 62.300 0.015 0.000 0.848 38 V CB 1.105 32.804 31.823 -0.206 0.000 0.990 38 V HN 0.655 nan 8.190 nan 0.000 0.430 39 F N 8.110 128.046 119.950 -0.023 0.000 2.411 39 F HA 0.728 5.255 4.527 0.000 0.000 0.352 39 F C -0.451 175.332 175.800 -0.029 0.000 1.123 39 F CA -0.783 57.179 58.000 -0.063 0.000 1.044 39 F CB 0.803 39.755 39.000 -0.079 0.000 1.135 39 F HN 0.584 nan 8.300 nan 0.000 0.461 40 Y N 1.841 121.739 120.300 -0.670 0.000 2.630 40 Y HA 0.868 5.418 4.550 0.000 0.000 0.337 40 Y C -1.215 174.329 175.900 -0.593 0.000 1.051 40 Y CA -1.635 56.161 58.100 -0.507 0.000 1.121 40 Y CB 1.640 39.857 38.460 -0.405 0.000 1.299 40 Y HN 0.395 nan 8.280 nan 0.000 0.498 41 S N 1.405 116.987 115.700 -0.195 0.000 2.626 41 S HA 0.447 4.917 4.470 0.000 0.000 0.275 41 S C -1.716 172.847 174.600 -0.062 0.000 1.175 41 S CA -0.667 57.461 58.200 -0.119 0.000 0.982 41 S CB 0.370 63.527 63.200 -0.072 0.000 1.093 41 S HN 0.514 nan 8.310 nan 0.000 0.472 42 F N 2.471 122.463 119.950 0.071 0.000 2.404 42 F HA 0.569 5.096 4.527 0.000 0.000 0.345 42 F C 0.319 176.177 175.800 0.097 0.000 1.110 42 F CA -0.670 57.387 58.000 0.095 0.000 1.130 42 F CB 0.736 39.786 39.000 0.083 0.000 1.129 42 F HN 0.386 nan 8.300 nan 0.000 0.500 43 I N 3.139 123.867 120.570 0.264 0.000 2.466 43 I HA 0.163 4.333 4.170 0.000 0.000 0.279 43 I C -0.848 175.394 176.117 0.209 0.000 1.033 43 I CA -0.443 60.968 61.300 0.184 0.000 1.123 43 I CB 1.320 39.385 38.000 0.108 0.000 1.237 43 I HN 0.398 nan 8.210 nan 0.000 0.460 44 D N 5.438 125.956 120.400 0.197 0.000 2.540 44 D HA 0.064 4.704 4.640 0.000 0.000 0.251 44 D C -0.335 176.041 176.300 0.127 0.000 1.159 44 D CA -0.269 53.840 54.000 0.182 0.000 0.974 44 D CB 0.375 41.282 40.800 0.179 0.000 0.996 44 D HN 0.298 nan 8.370 nan 0.000 0.512 45 D N 2.041 122.514 120.400 0.123 0.000 2.338 45 D HA 0.015 4.655 4.640 0.000 0.000 0.255 45 D C 0.960 177.326 176.300 0.110 0.000 1.237 45 D CA -0.247 53.810 54.000 0.096 0.000 0.883 45 D CB 0.975 41.814 40.800 0.065 0.000 1.087 45 D HN -0.004 nan 8.370 nan 0.000 0.485 46 K N 2.756 123.204 120.400 0.079 0.000 2.442 46 K HA -0.043 4.277 4.320 0.000 0.000 0.198 46 K C 0.591 177.231 176.600 0.066 0.000 1.044 46 K CA 0.424 56.750 56.287 0.066 0.000 0.948 46 K CB 0.021 32.549 32.500 0.047 0.000 0.762 46 K HN 0.428 nan 8.250 nan 0.000 0.472 47 N N 0.329 119.077 118.700 0.080 0.000 2.270 47 N HA -0.049 4.691 4.740 0.000 0.000 0.198 47 N C -0.389 175.201 175.510 0.134 0.000 1.117 47 N CA 0.110 53.207 53.050 0.078 0.000 0.845 47 N CB 0.140 38.663 38.487 0.059 0.000 0.980 47 N HN 0.203 nan 8.380 nan 0.000 0.486 48 H N 0.901 119.979 119.070 0.014 0.000 2.492 48 H HA 0.236 4.792 4.556 0.000 0.000 0.345 48 H C 1.093 176.423 175.328 0.003 0.000 1.136 48 H CA -0.801 55.254 56.048 0.010 0.000 1.202 48 H CB 0.909 30.682 29.762 0.018 0.000 1.524 48 H HN -0.019 nan 8.280 nan 0.000 0.506 49 N N 2.981 121.483 118.700 -0.330 0.000 2.571 49 N HA -0.045 4.695 4.740 0.000 0.000 0.189 49 N C -0.615 174.757 175.510 -0.231 0.000 1.154 49 N CA 0.525 53.433 53.050 -0.236 0.000 0.907 49 N CB 0.223 38.576 38.487 -0.224 0.000 0.977 49 N HN 0.451 nan 8.380 nan 0.000 0.449 50 K N -0.462 119.785 120.400 -0.256 0.000 2.556 50 K HA 0.306 4.626 4.320 0.000 0.000 0.274 50 K C -0.962 175.668 176.600 0.050 0.000 0.966 50 K CA -0.761 55.454 56.287 -0.121 0.000 0.865 50 K CB 2.266 34.668 32.500 -0.165 0.000 1.444 50 K HN -0.117 nan 8.250 nan 0.000 0.433 51 K N 1.512 121.907 120.400 -0.007 0.000 2.237 51 K HA 0.406 4.726 4.320 0.000 0.000 0.270 51 K C -0.490 176.216 176.600 0.176 0.000 1.015 51 K CA -0.230 56.126 56.287 0.116 0.000 0.949 51 K CB 0.567 33.122 32.500 0.092 0.000 0.976 51 K HN 0.294 nan 8.250 nan 0.000 0.472 52 L N 2.747 124.170 121.223 0.332 0.000 2.370 52 L HA 0.529 4.869 4.340 0.000 0.000 0.266 52 L C -1.301 175.774 176.870 0.341 0.000 1.002 52 L CA -1.307 53.723 54.840 0.317 0.000 0.818 52 L CB 1.697 43.869 42.059 0.187 0.000 1.325 52 L HN 0.408 nan 8.230 nan 0.000 0.418 53 L N 2.655 124.012 121.223 0.223 0.000 2.409 53 L HA 0.612 4.952 4.340 0.000 0.000 0.272 53 L C -1.148 175.681 176.870 -0.068 0.000 0.980 53 L CA -0.340 54.399 54.840 -0.168 0.000 0.826 53 L CB 2.042 43.795 42.059 -0.510 0.000 1.268 53 L HN 0.218 nan 8.230 nan 0.000 0.407 54 V N 6.545 126.404 119.914 -0.092 0.000 2.370 54 V HA 0.502 4.622 4.120 0.000 0.000 0.283 54 V C 0.029 176.114 176.094 -0.015 0.000 1.023 54 V CA -0.356 61.947 62.300 0.004 0.000 0.857 54 V CB 1.442 33.292 31.823 0.046 0.000 0.985 54 V HN 0.597 nan 8.190 nan 0.000 0.443 55 I N 5.629 126.219 120.570 0.032 0.000 2.362 55 I HA 0.514 4.684 4.170 0.000 0.000 0.289 55 I C 0.144 176.323 176.117 0.102 0.000 0.994 55 I CA -0.499 60.819 61.300 0.030 0.000 1.158 55 I CB 1.367 39.365 38.000 -0.003 0.000 1.315 55 I HN 0.444 nan 8.210 nan 0.000 0.451 56 R N 4.160 124.732 120.500 0.121 0.000 2.246 56 R HA 0.343 4.683 4.340 0.000 0.000 0.332 56 R C -0.433 175.919 176.300 0.087 0.000 0.974 56 R CA -0.567 55.605 56.100 0.120 0.000 0.837 56 R CB 1.593 31.994 30.300 0.169 0.000 1.145 56 R HN 0.604 nan 8.270 nan 0.000 0.467 57 T N 0.796 115.386 114.554 0.060 0.000 2.727 57 T HA 0.363 4.713 4.350 0.000 0.000 0.298 57 T C 0.190 174.874 174.700 -0.027 0.000 0.942 57 T CA -0.634 61.526 62.100 0.100 0.000 0.997 57 T CB 1.318 70.297 68.868 0.184 0.000 0.917 57 T HN 0.393 nan 8.240 nan 0.000 0.487 58 K N 1.842 122.258 120.400 0.026 0.000 1.841 58 K HA 0.851 5.171 4.320 0.000 0.000 0.259 58 K C 0.723 177.341 176.600 0.030 0.000 0.999 58 K CA -0.786 55.450 56.287 -0.086 0.000 1.053 58 K CB 0.612 33.058 32.500 -0.089 0.000 2.249 58 K HN 0.892 nan 8.250 nan 0.000 0.894 59 G N -0.063 108.743 108.800 0.009 0.000 2.587 59 G HA2 -0.141 3.819 3.960 0.000 0.000 0.212 59 G HA3 -0.141 3.819 3.960 0.000 0.000 0.212 59 G C -1.091 173.861 174.900 0.086 0.000 1.327 59 G CA -0.506 44.681 45.100 0.145 0.000 0.898 59 G HN 0.475 nan 8.290 nan 0.000 0.551 60 T N 0.204 114.873 114.554 0.192 0.000 3.172 60 T HA 0.553 4.903 4.350 0.000 0.000 0.320 60 T C -0.200 174.604 174.700 0.174 0.000 1.085 60 T CA -0.389 61.752 62.100 0.069 0.000 1.052 60 T CB 1.360 70.240 68.868 0.018 0.000 1.107 60 T HN 0.705 nan 8.240 nan 0.000 0.458 61 I N 2.842 123.507 120.570 0.159 0.000 2.304 61 I HA 0.514 4.684 4.170 0.000 0.000 0.291 61 I C 0.984 177.275 176.117 0.289 0.000 1.018 61 I CA -0.785 60.693 61.300 0.296 0.000 1.260 61 I CB 1.085 39.371 38.000 0.475 0.000 1.390 61 I HN 0.749 nan 8.210 nan 0.000 0.475 62 A N 4.768 127.744 122.820 0.259 0.000 2.483 62 A HA 0.344 4.664 4.320 0.000 0.000 0.238 62 A C 1.386 179.169 177.584 0.332 0.000 1.070 62 A CA 0.447 52.623 52.037 0.232 0.000 0.770 62 A CB 0.240 19.347 19.000 0.179 0.000 1.008 62 A HN 0.949 nan 8.150 nan 0.000 0.497 63 G N -0.804 108.179 108.800 0.305 0.000 2.404 63 G HA2 0.103 4.063 3.960 0.000 0.000 0.214 63 G HA3 0.103 4.063 3.960 0.000 0.000 0.214 63 G C 0.570 175.610 174.900 0.234 0.000 1.189 63 G CA 0.807 46.127 45.100 0.366 0.000 0.789 63 G HN 0.990 nan 8.290 nan 0.000 0.533 64 Q N -1.963 117.946 119.800 0.181 0.000 2.506 64 Q HA -0.228 4.112 4.340 0.000 0.000 0.268 64 Q C -0.463 175.607 176.000 0.116 0.000 1.002 64 Q CA 0.217 56.087 55.803 0.112 0.000 1.052 64 Q CB -2.149 26.618 28.738 0.049 0.000 1.383 64 Q HN 0.638 nan 8.270 nan 0.000 0.537 65 Y N 1.322 121.637 120.300 0.025 0.000 2.784 65 Y HA 0.208 4.758 4.550 -0.000 0.000 0.355 65 Y C 0.132 175.996 175.900 -0.060 0.000 1.198 65 Y CA 0.489 58.577 58.100 -0.020 0.000 1.588 65 Y CB 0.151 38.583 38.460 -0.047 0.000 1.220 65 Y HN 0.114 nan 8.280 nan 0.000 0.517 66 R N 3.503 123.891 120.500 -0.185 0.000 2.651 66 R HA 0.530 4.870 4.340 0.000 0.000 0.278 66 R C -1.894 174.273 176.300 -0.221 0.000 1.010 66 R CA -0.800 55.207 56.100 -0.156 0.000 0.896 66 R CB 1.534 31.792 30.300 -0.069 0.000 1.211 66 R HN 0.431 nan 8.270 nan 0.000 0.456 67 V N 6.827 126.609 119.914 -0.221 0.000 2.397 67 V HA 0.080 4.200 4.120 0.000 0.000 0.262 67 V C 0.327 176.381 176.094 -0.068 0.000 1.047 67 V CA 0.138 62.291 62.300 -0.245 0.000 1.003 67 V CB 0.229 31.924 31.823 -0.213 0.000 1.037 67 V HN 0.880 nan 8.190 nan 0.000 0.480 68 Y N 3.267 123.475 120.300 -0.154 0.000 2.476 68 Y HA 0.365 4.915 4.550 0.000 0.000 0.283 68 Y C 0.987 176.869 175.900 -0.030 0.000 1.109 68 Y CA -0.011 58.027 58.100 -0.104 0.000 1.246 68 Y CB -0.059 38.309 38.460 -0.154 0.000 1.068 68 Y HN 0.566 nan 8.280 nan 0.000 0.552 69 S N -0.120 115.117 115.700 -0.771 0.000 2.618 69 S HA 0.614 5.084 4.470 0.000 0.000 0.277 69 S C -1.054 173.387 174.600 -0.265 0.000 1.138 69 S CA -0.701 57.206 58.200 -0.488 0.000 0.844 69 S CB 2.754 65.590 63.200 -0.606 0.000 1.127 69 S HN 0.398 nan 8.310 nan 0.000 0.474 70 E N 0.862 120.990 120.200 -0.120 0.000 2.558 70 E HA 0.131 4.481 4.350 0.000 0.000 0.345 70 E C -1.657 174.943 176.600 0.001 0.000 0.928 70 E CA -0.186 56.197 56.400 -0.027 0.000 0.774 70 E CB 0.756 30.457 29.700 0.002 0.000 1.462 70 E HN 0.819 nan 8.360 nan 0.000 0.387 71 E N 3.405 123.617 120.200 0.021 0.000 2.173 71 E HA 0.576 4.926 4.350 0.000 0.000 0.249 71 E C 0.217 176.848 176.600 0.053 0.000 0.923 71 E CA -0.700 55.718 56.400 0.031 0.000 0.754 71 E CB 1.389 31.106 29.700 0.029 0.000 1.177 71 E HN 0.690 nan 8.360 nan 0.000 0.430 72 G N 1.331 110.160 108.800 0.049 0.000 2.650 72 G HA2 -0.024 3.936 3.960 0.000 0.000 0.686 72 G HA3 -0.024 3.936 3.960 0.000 0.000 0.686 72 G C 0.250 175.196 174.900 0.077 0.000 1.205 72 G CA -0.471 44.663 45.100 0.056 0.000 0.781 72 G HN 0.615 nan 8.290 nan 0.000 0.648 73 A N 0.067 122.925 122.820 0.064 0.000 2.259 73 A HA 0.272 4.592 4.320 0.000 0.000 0.208 73 A C 1.505 179.196 177.584 0.178 0.000 1.201 73 A CA 1.367 53.456 52.037 0.086 0.000 0.824 73 A CB -0.327 18.693 19.000 0.032 0.000 0.838 73 A HN 0.695 nan 8.150 nan 0.000 0.485 74 N N -1.148 117.664 118.700 0.186 0.000 2.184 74 N HA 0.128 4.868 4.740 0.000 0.000 0.206 74 N C -0.132 175.635 175.510 0.428 0.000 1.151 74 N CA 0.013 53.239 53.050 0.293 0.000 0.878 74 N CB 0.514 39.079 38.487 0.130 0.000 1.014 74 N HN 0.267 nan 8.380 nan 0.000 0.512 75 K N 0.795 121.374 120.400 0.298 0.000 2.501 75 K HA 0.445 4.765 4.320 0.000 0.000 0.252 75 K C -1.800 174.902 176.600 0.169 0.000 0.934 75 K CA -0.394 56.047 56.287 0.257 0.000 0.797 75 K CB 2.169 34.782 32.500 0.190 0.000 1.270 75 K HN -0.138 nan 8.250 nan 0.000 0.431 76 S N 1.088 116.888 115.700 0.167 0.000 2.567 76 S HA 0.756 5.226 4.470 0.000 0.000 0.270 76 S C -1.515 173.248 174.600 0.271 0.000 1.152 76 S CA -0.489 57.816 58.200 0.176 0.000 0.835 76 S CB 1.614 64.980 63.200 0.276 0.000 1.115 76 S HN 0.773 nan 8.310 nan 0.000 0.459 77 G N 1.009 109.848 108.800 0.066 0.000 2.524 77 G HA2 0.695 4.655 3.960 0.000 0.000 0.310 77 G HA3 0.695 4.655 3.960 0.000 0.000 0.310 77 G C -1.927 172.965 174.900 -0.013 0.000 1.279 77 G CA -0.529 44.628 45.100 0.094 0.000 0.974 77 G HN 0.763 nan 8.290 nan 0.000 0.484 78 L N 1.647 122.958 121.223 0.147 0.000 2.385 78 L HA 0.859 5.200 4.340 0.000 0.000 0.273 78 L C 0.115 177.098 176.870 0.189 0.000 0.990 78 L CA -0.622 54.093 54.840 -0.208 0.000 0.821 78 L CB 1.857 43.366 42.059 -0.918 0.000 1.279 78 L HN 0.764 nan 8.230 nan 0.000 0.412 79 A N 5.404 128.250 122.820 0.043 0.000 2.301 79 A HA 0.830 5.150 4.320 0.000 0.000 0.312 79 A C -1.326 176.298 177.584 0.067 0.000 1.182 79 A CA -0.450 51.617 52.037 0.049 0.000 0.826 79 A CB 0.520 19.320 19.000 -0.335 0.000 1.134 79 A HN 0.838 nan 8.150 nan 0.000 0.501 80 W N 1.815 123.079 121.300 -0.059 0.000 3.217 80 W HA 0.546 5.206 4.660 0.000 0.000 0.323 80 W C -3.428 173.105 176.519 0.024 0.000 1.216 80 W CA -2.720 54.592 57.345 -0.055 0.000 1.194 80 W CB 1.058 30.427 29.460 -0.150 0.000 1.397 80 W HN 0.440 nan 8.180 nan 0.000 0.537 81 P HA 0.051 nan 4.420 nan 0.000 0.280 81 P C 0.786 178.022 177.300 -0.107 0.000 1.300 81 P CA 0.209 63.211 63.100 -0.163 0.000 0.785 81 P CB 1.152 32.679 31.700 -0.288 0.000 0.874 82 S N 2.822 118.242 115.700 -0.467 0.000 2.524 82 S HA 0.434 4.904 4.470 0.000 0.000 0.216 82 S C 0.684 175.295 174.600 0.019 0.000 0.987 82 S CA -0.047 57.931 58.200 -0.369 0.000 0.909 82 S CB 0.048 62.827 63.200 -0.702 0.000 0.781 82 S HN 0.617 nan 8.310 nan 0.000 0.521 83 A N 0.267 123.017 122.820 -0.116 0.000 2.594 83 A HA 0.702 5.022 4.320 0.000 0.000 0.296 83 A C -1.697 175.758 177.584 -0.214 0.000 1.061 83 A CA -0.780 51.250 52.037 -0.012 0.000 0.689 83 A CB 0.681 19.692 19.000 0.018 0.000 1.280 83 A HN 0.270 nan 8.150 nan 0.000 0.406 84 F N 0.906 120.916 119.950 0.100 0.000 2.551 84 F HA 0.719 5.246 4.527 0.000 0.000 0.316 84 F C 0.370 176.230 175.800 0.099 0.000 1.089 84 F CA -0.308 57.749 58.000 0.094 0.000 0.915 84 F CB 2.712 41.751 39.000 0.064 0.000 1.186 84 F HN 0.527 nan 8.300 nan 0.000 0.456 85 K N 1.455 122.039 120.400 0.306 0.000 2.512 85 K HA 0.853 5.173 4.320 0.000 0.000 0.263 85 K C -1.836 174.866 176.600 0.171 0.000 0.966 85 K CA -1.068 55.351 56.287 0.220 0.000 0.851 85 K CB 3.269 35.852 32.500 0.138 0.000 1.395 85 K HN 0.328 nan 8.250 nan 0.000 0.440 86 V N 2.325 122.349 119.914 0.183 0.000 2.612 86 V HA 0.309 4.429 4.120 0.000 0.000 0.301 86 V C -1.377 174.859 176.094 0.237 0.000 1.059 86 V CA -0.783 61.585 62.300 0.114 0.000 0.886 86 V CB 1.825 33.738 31.823 0.151 0.000 1.007 86 V HN 0.730 nan 8.190 nan 0.000 0.426 87 Q N 4.756 124.676 119.800 0.200 0.000 2.359 87 Q HA 0.814 5.155 4.340 0.000 0.000 0.274 87 Q C -1.826 174.286 176.000 0.187 0.000 1.074 87 Q CA -0.891 55.006 55.803 0.157 0.000 0.810 87 Q CB 3.157 31.945 28.738 0.084 0.000 1.342 87 Q HN 0.510 nan 8.270 nan 0.000 0.427 88 L N 1.445 122.760 121.223 0.153 0.000 2.354 88 L HA 0.589 4.929 4.340 0.000 0.000 0.269 88 L C -0.747 176.182 176.870 0.099 0.000 1.005 88 L CA -0.398 54.538 54.840 0.160 0.000 0.819 88 L CB 2.125 44.299 42.059 0.192 0.000 1.311 88 L HN 0.615 nan 8.230 nan 0.000 0.423 89 Q N 2.149 122.011 119.800 0.102 0.000 2.281 89 Q HA 0.578 4.918 4.340 0.000 0.000 0.263 89 Q C -2.026 174.022 176.000 0.081 0.000 0.989 89 Q CA -0.522 55.325 55.803 0.073 0.000 0.852 89 Q CB 1.835 30.607 28.738 0.055 0.000 1.337 89 Q HN 0.609 nan 8.270 nan 0.000 0.418 90 L N 5.351 126.620 121.223 0.076 0.000 2.276 90 L HA 0.527 4.867 4.340 0.000 0.000 0.286 90 L C -2.116 174.792 176.870 0.064 0.000 1.061 90 L CA -1.961 52.929 54.840 0.082 0.000 0.807 90 L CB 0.971 43.087 42.059 0.094 0.000 1.177 90 L HN 0.515 nan 8.230 nan 0.000 0.429 91 P HA -0.006 nan 4.420 nan 0.000 0.266 91 P C -0.114 177.212 177.300 0.042 0.000 1.193 91 P CA -0.067 63.062 63.100 0.048 0.000 0.770 91 P CB 0.616 32.345 31.700 0.047 0.000 0.836 92 D N 1.449 121.868 120.400 0.032 0.000 2.204 92 D HA -0.277 4.363 4.640 0.000 0.000 0.189 92 D C 1.686 178.002 176.300 0.027 0.000 1.006 92 D CA 1.939 55.955 54.000 0.026 0.000 0.855 92 D CB -0.622 40.190 40.800 0.019 0.000 0.946 92 D HN 0.545 nan 8.370 nan 0.000 0.448 93 N N 1.195 119.912 118.700 0.028 0.000 2.149 93 N HA -0.180 4.560 4.740 0.000 0.000 0.188 93 N C 0.109 175.639 175.510 0.034 0.000 1.019 93 N CA 0.800 53.866 53.050 0.028 0.000 0.857 93 N CB -0.521 37.982 38.487 0.028 0.000 0.997 93 N HN 0.157 nan 8.380 nan 0.000 0.426 94 E N 0.812 121.040 120.200 0.047 0.000 2.829 94 E HA -0.094 4.256 4.350 0.000 0.000 0.264 94 E C 0.922 177.548 176.600 0.044 0.000 0.922 94 E CA 0.102 56.539 56.400 0.061 0.000 0.960 94 E CB 1.321 31.072 29.700 0.085 0.000 0.918 94 E HN 0.119 nan 8.360 nan 0.000 0.497 95 V N 2.606 122.540 119.914 0.035 0.000 3.052 95 V HA 0.045 4.165 4.120 0.000 0.000 0.254 95 V C 0.802 176.889 176.094 -0.012 0.000 1.100 95 V CA 1.190 63.491 62.300 0.001 0.000 1.112 95 V CB 0.005 31.815 31.823 -0.022 0.000 0.738 95 V HN 0.698 nan 8.190 nan 0.000 0.469 96 A N 0.424 123.254 122.820 0.017 0.000 2.448 96 A HA 0.469 4.789 4.320 0.000 0.000 0.239 96 A C -0.039 177.579 177.584 0.056 0.000 1.080 96 A CA 0.202 52.250 52.037 0.019 0.000 0.779 96 A CB 0.157 19.272 19.000 0.192 0.000 1.026 96 A HN 0.698 nan 8.150 nan 0.000 0.499 97 Q N 0.210 120.042 119.800 0.054 0.000 2.421 97 Q HA 0.453 4.793 4.340 0.000 0.000 0.280 97 Q C -1.098 174.963 176.000 0.101 0.000 1.085 97 Q CA -0.965 54.878 55.803 0.067 0.000 0.807 97 Q CB 2.027 30.786 28.738 0.035 0.000 1.405 97 Q HN 0.619 nan 8.270 nan 0.000 0.419 98 I N 1.738 122.374 120.570 0.110 0.000 2.436 98 I HA -0.005 4.165 4.170 0.000 0.000 0.289 98 I C 0.867 177.067 176.117 0.138 0.000 1.083 98 I CA 0.798 62.187 61.300 0.148 0.000 1.372 98 I CB 1.017 39.111 38.000 0.157 0.000 1.408 98 I HN 0.755 nan 8.210 nan 0.000 0.516 99 S N 4.078 119.846 115.700 0.114 0.000 2.545 99 S HA 0.095 4.565 4.470 0.000 0.000 0.232 99 S C 0.413 174.966 174.600 -0.079 0.000 1.070 99 S CA 0.284 58.512 58.200 0.046 0.000 0.923 99 S CB 0.400 63.631 63.200 0.051 0.000 0.806 99 S HN 0.788 nan 8.310 nan 0.000 0.506 100 D N -1.438 118.879 120.400 -0.139 0.000 2.677 100 D HA 0.495 5.135 4.640 0.000 0.000 0.298 100 D C -1.899 174.172 176.300 -0.382 0.000 1.250 100 D CA -0.351 53.336 54.000 -0.523 0.000 0.888 100 D CB 1.721 42.378 40.800 -0.239 0.000 1.397 100 D HN 0.293 nan 8.370 nan 0.000 0.461 101 Y N -1.611 118.817 120.300 0.212 0.000 2.687 101 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 101 Y C -1.822 174.341 175.900 0.439 0.000 1.189 101 Y CA -1.267 57.036 58.100 0.338 0.000 1.097 101 Y CB 0.997 39.591 38.460 0.223 0.000 1.342 101 Y HN 0.363 nan 8.280 nan 0.000 0.461 102 Y N 2.625 123.279 120.300 0.591 0.000 2.521 102 Y HA 0.600 5.150 4.550 0.000 0.000 0.332 102 Y C -2.988 173.166 175.900 0.422 0.000 1.121 102 Y CA -2.102 56.255 58.100 0.428 0.000 1.037 102 Y CB 2.768 41.363 38.460 0.226 0.000 1.330 102 Y HN 0.526 nan 8.280 nan 0.000 0.452 103 P HA 0.365 nan 4.420 nan 0.000 0.275 103 P C -1.118 176.143 177.300 -0.064 0.000 1.266 103 P CA -0.031 62.600 63.100 -0.781 0.000 0.793 103 P CB 1.547 32.973 31.700 -0.457 0.000 1.074 104 R N -0.711 119.706 120.500 -0.140 0.000 3.076 104 R HA 0.436 4.776 4.340 0.000 0.000 0.239 104 R C -0.166 176.143 176.300 0.015 0.000 1.392 104 R CA -1.016 55.109 56.100 0.042 0.000 1.044 104 R CB 0.426 30.809 30.300 0.137 0.000 1.389 104 R HN 0.387 nan 8.270 nan 0.000 0.498 105 N N 1.312 120.023 118.700 0.017 0.000 2.458 105 N HA 0.098 4.838 4.740 0.000 0.000 0.270 105 N C -0.541 174.989 175.510 0.034 0.000 1.102 105 N CA 0.019 53.078 53.050 0.015 0.000 0.967 105 N CB 1.414 39.899 38.487 -0.004 0.000 1.078 105 N HN 0.517 nan 8.380 nan 0.000 0.471 106 S N 1.395 117.118 115.700 0.038 0.000 2.654 106 S HA 0.539 5.009 4.470 0.000 0.000 0.283 106 S C 0.349 174.972 174.600 0.038 0.000 1.180 106 S CA -0.905 57.324 58.200 0.048 0.000 1.021 106 S CB 1.051 64.286 63.200 0.058 0.000 1.018 106 S HN 0.388 nan 8.310 nan 0.000 0.532 107 I N 2.507 123.099 120.570 0.037 0.000 2.379 107 I HA 0.183 4.353 4.170 0.000 0.000 0.290 107 I C -0.120 176.015 176.117 0.030 0.000 1.063 107 I CA -0.440 60.876 61.300 0.027 0.000 1.351 107 I CB 0.333 38.347 38.000 0.025 0.000 1.410 107 I HN 0.603 nan 8.210 nan 0.000 0.505 108 D N 4.712 125.127 120.400 0.024 0.000 2.344 108 D HA 0.346 4.986 4.640 0.000 0.000 0.244 108 D C 0.358 176.674 176.300 0.026 0.000 1.134 108 D CA 0.090 54.109 54.000 0.031 0.000 0.930 108 D CB 1.474 42.289 40.800 0.025 0.000 1.175 108 D HN 0.579 nan 8.370 nan 0.000 0.437 109 T N -2.880 111.700 114.554 0.043 0.000 2.865 109 T HA 0.726 5.076 4.350 0.000 0.000 0.294 109 T C -0.670 174.077 174.700 0.079 0.000 1.119 109 T CA -1.022 61.105 62.100 0.046 0.000 1.007 109 T CB 2.504 71.401 68.868 0.048 0.000 1.225 109 T HN 0.492 nan 8.240 nan 0.000 0.515 110 K N 0.190 120.643 120.400 0.088 0.000 2.512 110 K HA 0.659 4.979 4.320 0.000 0.000 0.263 110 K C -1.255 175.438 176.600 0.155 0.000 0.966 110 K CA -0.926 55.457 56.287 0.160 0.000 0.851 110 K CB 2.605 35.180 32.500 0.125 0.000 1.395 110 K HN 0.725 nan 8.250 nan 0.000 0.440 111 E N 0.859 121.177 120.200 0.197 0.000 2.204 111 E HA 0.280 4.630 4.350 0.000 0.000 0.276 111 E C -1.870 174.848 176.600 0.197 0.000 0.974 111 E CA -0.832 55.642 56.400 0.122 0.000 0.815 111 E CB 1.201 30.968 29.700 0.113 0.000 1.119 111 E HN 0.497 nan 8.360 nan 0.000 0.393 112 Y N 3.347 123.606 120.300 -0.068 0.000 2.391 112 Y HA 0.436 4.986 4.550 0.000 0.000 0.341 112 Y C -1.649 174.191 175.900 -0.100 0.000 0.965 112 Y CA -0.825 57.296 58.100 0.035 0.000 1.067 112 Y CB 0.873 39.358 38.460 0.041 0.000 1.199 112 Y HN 0.423 nan 8.280 nan 0.000 0.450 113 F N 3.001 122.751 119.950 -0.334 0.000 2.467 113 F HA 0.561 5.088 4.527 0.000 0.000 0.336 113 F C -0.072 175.644 175.800 -0.139 0.000 1.123 113 F CA -0.608 57.306 58.000 -0.143 0.000 0.964 113 F CB 2.148 41.072 39.000 -0.128 0.000 1.136 113 F HN 0.284 nan 8.300 nan 0.000 0.447 114 S N 1.576 117.408 115.700 0.218 0.000 2.552 114 S HA 0.708 5.178 4.470 0.000 0.000 0.314 114 S C -0.682 174.014 174.600 0.160 0.000 1.099 114 S CA -0.607 57.720 58.200 0.212 0.000 1.070 114 S CB 1.465 64.811 63.200 0.243 0.000 0.998 114 S HN 0.559 nan 8.310 nan 0.000 0.474 115 T N 3.561 118.192 114.554 0.128 0.000 2.937 115 T HA 0.488 4.838 4.350 0.000 0.000 0.297 115 T C -1.211 173.530 174.700 0.068 0.000 0.991 115 T CA -0.472 61.683 62.100 0.093 0.000 0.990 115 T CB 1.228 70.138 68.868 0.069 0.000 0.991 115 T HN 0.387 nan 8.240 nan 0.000 0.440 116 L N 3.227 124.494 121.223 0.073 0.000 2.329 116 L HA 0.840 5.180 4.340 0.000 0.000 0.279 116 L C -0.724 176.185 176.870 0.066 0.000 1.014 116 L CA 0.066 54.943 54.840 0.063 0.000 0.814 116 L CB 1.847 43.979 42.059 0.122 0.000 1.257 116 L HN 0.659 nan 8.230 nan 0.000 0.424 117 T N 4.194 118.741 114.554 -0.011 0.000 2.881 117 T HA 0.477 4.827 4.350 0.000 0.000 0.291 117 T C -1.160 173.474 174.700 -0.110 0.000 0.990 117 T CA -0.165 61.931 62.100 -0.008 0.000 0.976 117 T CB 0.536 69.381 68.868 -0.039 0.000 0.970 117 T HN 0.326 nan 8.240 nan 0.000 0.438 118 Y N 1.201 121.425 120.300 -0.127 0.000 2.387 118 Y HA 0.722 5.273 4.550 0.000 0.000 0.336 118 Y C 0.812 176.504 175.900 -0.347 0.000 1.067 118 Y CA -0.256 57.703 58.100 -0.236 0.000 1.114 118 Y CB 2.238 40.564 38.460 -0.223 0.000 1.208 118 Y HN 0.943 nan 8.280 nan 0.000 0.458 119 G N 2.017 110.563 108.800 -0.423 0.000 2.720 119 G HA2 0.648 4.609 3.960 0.000 0.000 0.295 119 G HA3 0.648 4.609 3.960 0.000 0.000 0.295 119 G C -2.217 172.286 174.900 -0.661 0.000 1.437 119 G CA -0.672 44.152 45.100 -0.461 0.000 0.886 119 G HN 0.251 nan 8.290 nan 0.000 0.509 120 F N 0.735 120.714 119.950 0.049 0.000 2.599 120 F HA 0.683 5.210 4.527 -0.000 0.000 0.311 120 F C -0.049 175.766 175.800 0.024 0.000 1.076 120 F CA -1.217 56.805 58.000 0.036 0.000 0.937 120 F CB 2.855 41.878 39.000 0.039 0.000 1.282 120 F HN 0.601 nan 8.300 nan 0.000 0.460 121 N N 0.030 118.860 118.700 0.216 0.000 2.446 121 N HA 0.594 5.334 4.740 0.000 0.000 0.272 121 N C -1.302 174.260 175.510 0.086 0.000 1.127 121 N CA -0.629 52.491 53.050 0.117 0.000 0.896 121 N CB 2.026 40.556 38.487 0.073 0.000 1.658 121 N HN 0.805 nan 8.380 nan 0.000 0.483 122 G N -0.094 108.743 108.800 0.061 0.000 2.537 122 G HA2 0.583 4.543 3.960 0.000 0.000 0.323 122 G HA3 0.583 4.543 3.960 0.000 0.000 0.323 122 G C -1.185 173.733 174.900 0.030 0.000 1.207 122 G CA -0.648 44.475 45.100 0.040 0.000 0.976 122 G HN 0.728 nan 8.290 nan 0.000 0.487 123 N N -0.635 118.078 118.700 0.022 0.000 2.905 123 N HA 0.286 5.026 4.740 0.000 0.000 0.255 123 N C -1.355 174.162 175.510 0.012 0.000 1.199 123 N CA -0.348 52.712 53.050 0.017 0.000 0.911 123 N CB 1.738 40.235 38.487 0.017 0.000 1.550 123 N HN 0.318 nan 8.380 nan 0.000 0.599 124 V N 2.579 122.499 119.914 0.010 0.000 2.439 124 V HA 0.649 4.770 4.120 0.000 0.000 0.282 124 V C 0.435 176.533 176.094 0.007 0.000 1.039 124 V CA -0.037 62.268 62.300 0.008 0.000 0.913 124 V CB 1.303 33.130 31.823 0.007 0.000 0.983 124 V HN 0.748 nan 8.190 nan 0.000 0.460 125 T N 1.955 116.513 114.554 0.006 0.000 2.633 125 T HA 0.962 5.312 4.350 0.000 0.000 0.262 125 T C 0.156 174.858 174.700 0.004 0.000 0.920 125 T CA -0.125 61.978 62.100 0.005 0.000 1.062 125 T CB 1.912 70.783 68.868 0.005 0.000 1.390 125 T HN 1.179 nan 8.240 nan 0.000 0.549 126 G N 0.072 108.874 108.800 0.004 0.000 2.333 126 G HA2 0.489 4.449 3.960 0.000 0.000 0.288 126 G HA3 0.489 4.449 3.960 0.000 0.000 0.288 126 G C -2.525 172.376 174.900 0.003 0.000 1.286 126 G CA -0.183 44.919 45.100 0.003 0.000 0.865 126 G HN 1.072 nan 8.290 nan 0.000 0.506 127 D N -2.034 118.368 120.400 0.002 0.000 2.685 127 D HA 0.411 5.051 4.640 0.000 0.000 0.236 127 D C 0.483 176.784 176.300 0.002 0.000 1.233 127 D CA 0.154 54.155 54.000 0.002 0.000 0.760 127 D CB 0.832 41.633 40.800 0.002 0.000 1.410 127 D HN 0.509 nan 8.370 nan 0.000 0.439 128 D N -0.195 120.206 120.400 0.002 0.000 2.332 128 D HA -0.230 4.410 4.640 0.000 0.000 0.209 128 D C 1.083 177.383 176.300 0.001 0.000 0.988 128 D CA 1.829 55.830 54.000 0.001 0.000 0.912 128 D CB -1.052 39.749 40.800 0.001 0.000 0.899 128 D HN 0.515 nan 8.370 nan 0.000 0.477 129 T N -4.257 110.298 114.554 0.001 0.000 3.406 129 T HA 0.496 4.846 4.350 0.000 0.000 0.244 129 T C 1.583 176.284 174.700 0.001 0.000 0.949 129 T CA 0.005 62.106 62.100 0.001 0.000 0.926 129 T CB -0.312 68.557 68.868 0.001 0.000 1.089 129 T HN 0.392 nan 8.240 nan 0.000 0.604 130 G N 1.579 110.380 108.800 0.001 0.000 2.353 130 G HA2 -0.389 3.571 3.960 0.000 0.000 0.258 130 G HA3 -0.389 3.571 3.960 0.000 0.000 0.258 130 G C 0.208 175.109 174.900 0.002 0.000 1.013 130 G CA 0.656 45.756 45.100 0.001 0.000 0.622 130 G HN 0.906 nan 8.290 nan 0.000 0.535 131 K N 0.462 120.863 120.400 0.002 0.000 2.397 131 K HA 0.363 4.683 4.320 0.000 0.000 0.265 131 K C -0.170 176.432 176.600 0.002 0.000 0.982 131 K CA 0.196 56.484 56.287 0.002 0.000 0.931 131 K CB 0.070 32.571 32.500 0.002 0.000 0.943 131 K HN 0.119 nan 8.250 nan 0.000 0.501 132 I N 3.099 123.671 120.570 0.002 0.000 2.531 132 I HA 0.210 4.380 4.170 0.000 0.000 0.283 132 I C 0.224 176.342 176.117 0.003 0.000 1.083 132 I CA -0.322 60.980 61.300 0.002 0.000 1.071 132 I CB 0.876 38.877 38.000 0.002 0.000 1.210 132 I HN 0.828 nan 8.210 nan 0.000 0.450 133 G N 3.473 112.275 108.800 0.003 0.000 2.477 133 G HA2 0.759 4.719 3.960 0.000 0.000 0.304 133 G HA3 0.759 4.719 3.960 0.000 0.000 0.304 133 G C -0.239 174.663 174.900 0.005 0.000 1.175 133 G CA -0.475 44.628 45.100 0.004 0.000 0.907 133 G HN 0.701 nan 8.290 nan 0.000 0.509 134 G N -1.496 107.307 108.800 0.005 0.000 2.642 134 G HA2 0.673 4.633 3.960 0.000 0.000 0.293 134 G HA3 0.673 4.633 3.960 0.000 0.000 0.293 134 G C -2.051 172.854 174.900 0.009 0.000 1.341 134 G CA -0.590 44.514 45.100 0.006 0.000 0.916 134 G HN 1.073 nan 8.290 nan 0.000 0.474 135 L N 0.093 121.323 121.223 0.011 0.000 2.611 135 L HA 0.676 5.016 4.340 0.000 0.000 0.260 135 L C -1.567 175.315 176.870 0.021 0.000 0.924 135 L CA -0.548 54.301 54.840 0.015 0.000 0.901 135 L CB 1.766 43.834 42.059 0.016 0.000 1.369 135 L HN 0.526 nan 8.230 nan 0.000 0.415 136 I N 4.365 124.950 120.570 0.024 0.000 2.531 136 I HA 0.652 4.822 4.170 0.000 0.000 0.283 136 I C 0.054 176.201 176.117 0.049 0.000 1.083 136 I CA -0.392 60.929 61.300 0.034 0.000 1.071 136 I CB 1.949 39.960 38.000 0.017 0.000 1.210 136 I HN 0.756 nan 8.210 nan 0.000 0.450 137 G N 3.980 112.823 108.800 0.072 0.000 2.533 137 G HA2 0.887 4.847 3.960 0.000 0.000 0.304 137 G HA3 0.887 4.847 3.960 0.000 0.000 0.304 137 G C -1.372 173.614 174.900 0.144 0.000 1.263 137 G CA -0.524 44.626 45.100 0.083 0.000 0.964 137 G HN 0.685 nan 8.290 nan 0.000 0.479 138 A N 0.126 123.030 122.820 0.141 0.000 2.485 138 A HA 0.943 5.263 4.320 0.000 0.000 0.292 138 A C -0.476 177.133 177.584 0.042 0.000 1.147 138 A CA -0.660 51.487 52.037 0.182 0.000 0.750 138 A CB 1.736 20.928 19.000 0.320 0.000 1.331 138 A HN 1.425 nan 8.150 nan 0.000 0.419 139 N N -1.619 117.050 118.700 -0.051 0.000 2.745 139 N HA 0.607 5.347 4.740 0.000 0.000 0.256 139 N C -1.795 173.594 175.510 -0.202 0.000 1.268 139 N CA -0.800 52.191 53.050 -0.099 0.000 0.887 139 N CB 1.935 40.372 38.487 -0.083 0.000 1.575 139 N HN 0.483 nan 8.380 nan 0.000 0.496 140 V N 0.331 120.122 119.914 -0.204 0.000 2.925 140 V HA 0.814 4.934 4.120 0.000 0.000 0.311 140 V C -0.887 175.084 176.094 -0.204 0.000 1.104 140 V CA -0.655 61.455 62.300 -0.318 0.000 0.954 140 V CB 1.772 33.376 31.823 -0.366 0.000 1.022 140 V HN 0.983 nan 8.190 nan 0.000 0.427 141 S N 3.350 118.931 115.700 -0.199 0.000 2.572 141 S HA 0.832 5.302 4.470 0.000 0.000 0.274 141 S C -1.455 173.097 174.600 -0.081 0.000 1.150 141 S CA -0.573 57.560 58.200 -0.112 0.000 0.944 141 S CB 1.734 64.883 63.200 -0.085 0.000 1.071 141 S HN 0.442 nan 8.310 nan 0.000 0.479 142 I N 2.457 123.003 120.570 -0.040 0.000 2.410 142 I HA 0.769 4.939 4.170 0.000 0.000 0.286 142 I C 0.442 176.584 176.117 0.041 0.000 1.009 142 I CA 0.095 61.398 61.300 0.005 0.000 1.111 142 I CB 1.638 39.647 38.000 0.015 0.000 1.262 142 I HN 1.047 nan 8.210 nan 0.000 0.443 143 G N 5.144 113.980 108.800 0.059 0.000 2.612 143 G HA2 0.714 4.674 3.960 0.000 0.000 0.298 143 G HA3 0.714 4.674 3.960 0.000 0.000 0.298 143 G C -1.552 173.431 174.900 0.138 0.000 1.336 143 G CA -0.425 44.716 45.100 0.069 0.000 0.953 143 G HN 0.647 nan 8.290 nan 0.000 0.482 144 H N -1.326 117.708 119.070 -0.060 0.000 2.895 144 H HA 0.769 5.325 4.556 0.000 0.000 0.373 144 H C -1.550 173.661 175.328 -0.195 0.000 1.174 144 H CA -0.872 55.088 56.048 -0.146 0.000 1.144 144 H CB 1.907 31.590 29.762 -0.132 0.000 1.793 144 H HN 0.353 nan 8.280 nan 0.000 0.551 145 T N 2.966 117.374 114.554 -0.244 0.000 2.879 145 T HA 0.300 4.650 4.350 0.000 0.000 0.290 145 T C -0.535 174.113 174.700 -0.088 0.000 0.993 145 T CA -0.632 61.325 62.100 -0.239 0.000 0.975 145 T CB 1.494 70.151 68.868 -0.351 0.000 0.981 145 T HN 0.458 nan 8.240 nan 0.000 0.439 146 L N 3.544 124.750 121.223 -0.027 0.000 2.307 146 L HA 0.724 5.064 4.340 0.000 0.000 0.282 146 L C -0.314 176.689 176.870 0.221 0.000 1.051 146 L CA -0.171 54.777 54.840 0.181 0.000 0.804 146 L CB 0.875 43.102 42.059 0.280 0.000 1.197 146 L HN 0.552 nan 8.230 nan 0.000 0.431 147 K N 4.463 125.055 120.400 0.320 0.000 2.507 147 K HA 0.549 4.869 4.320 0.000 0.000 0.251 147 K C -2.081 174.689 176.600 0.284 0.000 0.943 147 K CA -0.593 55.808 56.287 0.190 0.000 0.794 147 K CB 1.369 34.012 32.500 0.239 0.000 1.188 147 K HN 0.634 nan 8.250 nan 0.000 0.428 148 Y N -0.570 119.766 120.300 0.060 0.000 2.609 148 Y HA 0.516 5.066 4.550 -0.000 0.000 0.336 148 Y C -1.301 174.617 175.900 0.031 0.000 1.129 148 Y CA -1.339 56.790 58.100 0.049 0.000 1.040 148 Y CB 0.663 39.152 38.460 0.048 0.000 1.310 148 Y HN 0.050 nan 8.280 nan 0.000 0.460 149 V N 2.620 122.622 119.914 0.147 0.000 2.567 149 V HA 0.401 4.521 4.120 0.000 0.000 0.289 149 V C -0.645 175.517 176.094 0.115 0.000 1.049 149 V CA -0.610 61.731 62.300 0.069 0.000 0.969 149 V CB 1.376 33.240 31.823 0.069 0.000 0.995 149 V HN 0.811 nan 8.190 nan 0.000 0.471 150 Q N 5.117 124.949 119.800 0.053 0.000 2.337 150 Q HA 0.388 4.728 4.340 0.000 0.000 0.260 150 Q C -2.613 173.400 176.000 0.021 0.000 0.982 150 Q CA -1.571 54.267 55.803 0.060 0.000 0.734 150 Q CB 2.197 30.963 28.738 0.047 0.000 1.272 150 Q HN 0.578 nan 8.270 nan 0.000 0.461 151 P HA 0.079 nan 4.420 nan 0.000 0.272 151 P C -0.301 176.995 177.300 -0.007 0.000 1.223 151 P CA -0.191 62.933 63.100 0.041 0.000 0.784 151 P CB 1.255 32.998 31.700 0.072 0.000 0.923 152 D N -0.111 120.312 120.400 0.038 0.000 2.178 152 D HA 0.000 4.640 4.640 0.000 0.000 0.201 152 D C 0.158 176.340 176.300 -0.196 0.000 0.980 152 D CA 1.523 55.496 54.000 -0.045 0.000 0.842 152 D CB -0.196 40.724 40.800 0.200 0.000 0.948 152 D HN 0.301 nan 8.370 nan 0.000 0.472 153 F N -0.327 119.591 119.950 -0.053 0.000 2.576 153 F HA 0.387 4.914 4.527 0.000 0.000 0.313 153 F C 0.102 175.900 175.800 -0.003 0.000 1.078 153 F CA -1.024 56.969 58.000 -0.012 0.000 0.921 153 F CB 1.802 40.840 39.000 0.064 0.000 1.232 153 F HN -0.553 nan 8.300 nan 0.000 0.459 154 K N 0.890 121.392 120.400 0.169 0.000 2.164 154 K HA 0.614 4.934 4.320 0.000 0.000 0.258 154 K C -0.992 175.684 176.600 0.126 0.000 0.951 154 K CA -0.822 55.533 56.287 0.113 0.000 0.844 154 K CB 1.786 34.324 32.500 0.062 0.000 1.099 154 K HN 0.487 nan 8.250 nan 0.000 0.435 155 T N 3.325 117.945 114.554 0.111 0.000 2.770 155 T HA 0.428 4.778 4.350 0.000 0.000 0.297 155 T C -0.068 174.691 174.700 0.099 0.000 0.997 155 T CA -0.493 61.679 62.100 0.120 0.000 0.949 155 T CB 0.016 68.986 68.868 0.169 0.000 0.941 155 T HN 0.326 nan 8.240 nan 0.000 0.457 156 I N 3.382 123.998 120.570 0.076 0.000 2.474 156 I HA 0.424 4.594 4.170 0.000 0.000 0.294 156 I C -0.567 175.521 176.117 -0.048 0.000 1.005 156 I CA -1.265 60.047 61.300 0.020 0.000 1.113 156 I CB 2.041 40.038 38.000 -0.004 0.000 1.289 156 I HN 0.369 nan 8.210 nan 0.000 0.436 157 L N 6.414 127.554 121.223 -0.139 0.000 2.261 157 L HA 0.343 4.683 4.340 0.000 0.000 0.289 157 L C 0.055 176.689 176.870 -0.395 0.000 1.059 157 L CA 0.181 54.763 54.840 -0.430 0.000 0.816 157 L CB 0.254 42.096 42.059 -0.362 0.000 1.191 157 L HN 0.485 nan 8.230 nan 0.000 0.431 158 E N 3.031 122.958 120.200 -0.455 0.000 2.373 158 E HA 0.109 4.459 4.350 0.000 0.000 0.267 158 E C -0.032 176.351 176.600 -0.361 0.000 1.032 158 E CA -0.338 55.868 56.400 -0.322 0.000 0.889 158 E CB 0.420 29.958 29.700 -0.270 0.000 0.984 158 E HN 0.665 nan 8.360 nan 0.000 0.425 159 S N 4.669 120.222 115.700 -0.246 0.000 2.998 159 S HA -0.001 4.469 4.470 0.000 0.000 0.348 159 S C -1.602 172.841 174.600 -0.262 0.000 1.210 159 S CA -0.620 57.448 58.200 -0.221 0.000 1.118 159 S CB -0.529 62.589 63.200 -0.137 0.000 0.832 159 S HN 0.402 nan 8.310 nan 0.000 0.516 160 P HA 0.496 nan 4.420 nan 0.000 0.284 160 P C -0.167 177.038 177.300 -0.158 0.000 1.287 160 P CA -0.540 62.362 63.100 -0.329 0.000 0.824 160 P CB 1.375 32.707 31.700 -0.614 0.000 1.180 161 T N -3.485 111.011 114.554 -0.097 0.000 2.645 161 T HA 0.305 4.655 4.350 0.000 0.000 0.273 161 T C 0.593 175.303 174.700 0.016 0.000 0.960 161 T CA -0.412 61.671 62.100 -0.029 0.000 1.051 161 T CB 0.345 69.196 68.868 -0.028 0.000 1.366 161 T HN 0.415 nan 8.240 nan 0.000 0.536 162 D N -0.588 119.830 120.400 0.029 0.000 2.340 162 D HA 0.099 4.739 4.640 0.000 0.000 0.220 162 D C 0.943 177.272 176.300 0.048 0.000 1.039 162 D CA 0.085 54.115 54.000 0.049 0.000 0.866 162 D CB 0.116 40.939 40.800 0.038 0.000 0.913 162 D HN 0.365 nan 8.370 nan 0.000 0.523 163 K N 0.031 120.450 120.400 0.032 0.000 2.474 163 K HA 0.144 4.464 4.320 0.000 0.000 0.204 163 K C 0.613 177.230 176.600 0.029 0.000 1.220 163 K CA 0.273 56.582 56.287 0.037 0.000 0.966 163 K CB 1.464 33.981 32.500 0.028 0.000 1.049 163 K HN 0.364 nan 8.250 nan 0.000 0.554 164 K N -0.097 120.301 120.400 -0.003 0.000 2.508 164 K HA 0.643 4.963 4.320 0.000 0.000 0.260 164 K C -1.151 175.383 176.600 -0.109 0.000 0.949 164 K CA -0.903 55.366 56.287 -0.030 0.000 0.834 164 K CB 2.730 35.208 32.500 -0.037 0.000 1.365 164 K HN -0.191 nan 8.250 nan 0.000 0.437 165 V N -0.150 119.671 119.914 -0.155 0.000 3.048 165 V HA 0.825 4.945 4.120 0.000 0.000 0.303 165 V C -1.387 174.464 176.094 -0.405 0.000 1.214 165 V CA 0.147 62.221 62.300 -0.378 0.000 0.984 165 V CB 2.124 33.712 31.823 -0.392 0.000 1.054 165 V HN 1.146 nan 8.190 nan 0.000 0.430 166 G N 3.956 112.351 108.800 -0.676 0.000 2.660 166 G HA2 0.660 4.620 3.960 0.000 0.000 0.290 166 G HA3 0.660 4.620 3.960 0.000 0.000 0.290 166 G C -2.140 172.330 174.900 -0.717 0.000 1.432 166 G CA -0.528 44.294 45.100 -0.464 0.000 0.807 166 G HN 0.700 nan 8.290 nan 0.000 0.485 167 W N 0.568 121.682 121.300 -0.310 0.000 3.022 167 W HA 0.528 5.188 4.660 -0.000 0.000 0.335 167 W C -0.535 175.847 176.519 -0.228 0.000 1.133 167 W CA -0.847 56.234 57.345 -0.439 0.000 1.219 167 W CB 2.710 31.497 29.460 -1.122 0.000 1.409 167 W HN 0.687 nan 8.180 nan 0.000 0.507 168 K N 0.418 120.854 120.400 0.061 0.000 2.443 168 K HA 0.662 4.982 4.320 0.000 0.000 0.252 168 K C -1.362 175.302 176.600 0.106 0.000 0.933 168 K CA -0.850 55.493 56.287 0.093 0.000 0.792 168 K CB 2.203 34.735 32.500 0.053 0.000 1.185 168 K HN 0.125 nan 8.250 nan 0.000 0.425 169 V N 5.231 125.218 119.914 0.122 0.000 2.277 169 V HA 0.259 4.379 4.120 0.000 0.000 0.269 169 V C 0.038 176.333 176.094 0.334 0.000 1.036 169 V CA -0.699 61.648 62.300 0.078 0.000 0.821 169 V CB 0.043 31.600 31.823 -0.444 0.000 1.052 169 V HN 0.801 nan 8.190 nan 0.000 0.462 170 I N 1.205 121.955 120.570 0.300 0.000 2.428 170 I HA 0.604 4.774 4.170 0.000 0.000 0.296 170 I C -0.095 176.138 176.117 0.194 0.000 0.985 170 I CA -0.604 60.873 61.300 0.295 0.000 1.260 170 I CB 1.154 39.241 38.000 0.144 0.000 1.389 170 I HN 0.432 nan 8.210 nan 0.000 0.484 171 F N 5.565 125.430 119.950 -0.141 0.000 2.607 171 F HA 0.079 4.606 4.527 -0.000 0.000 0.374 171 F C 0.827 176.476 175.800 -0.251 0.000 1.104 171 F CA 0.576 58.172 58.000 -0.675 0.000 1.296 171 F CB 0.524 39.394 39.000 -0.217 0.000 1.085 171 F HN 0.798 nan 8.300 nan 0.000 0.584 172 N N 2.555 120.664 118.700 -0.984 0.000 2.804 172 N HA 0.166 4.906 4.740 0.000 0.000 0.233 172 N C -1.293 173.861 175.510 -0.593 0.000 1.020 172 N CA 0.715 53.461 53.050 -0.506 0.000 1.164 172 N CB 0.161 38.454 38.487 -0.322 0.000 1.571 172 N HN 0.776 nan 8.380 nan 0.000 0.551 173 N N -0.865 117.351 118.700 -0.808 0.000 3.046 173 N HA 0.320 5.060 4.740 0.000 0.000 0.243 173 N C -1.699 173.587 175.510 -0.373 0.000 1.452 173 N CA -0.686 52.108 53.050 -0.427 0.000 0.882 173 N CB 1.420 39.833 38.487 -0.123 0.000 1.425 173 N HN 0.204 nan 8.380 nan 0.000 0.517 174 M N 0.639 120.222 119.600 -0.030 0.000 2.413 174 M HA 0.457 4.937 4.480 0.000 0.000 0.287 174 M C -1.763 174.605 176.300 0.113 0.000 1.186 174 M CA -0.831 54.508 55.300 0.066 0.000 0.927 174 M CB 2.110 34.855 32.600 0.241 0.000 1.715 174 M HN 0.419 nan 8.290 nan 0.000 0.478 175 V N 3.738 123.709 119.914 0.095 0.000 2.614 175 V HA 0.278 4.398 4.120 0.000 0.000 0.291 175 V C 0.010 176.209 176.094 0.175 0.000 1.049 175 V CA -0.421 61.947 62.300 0.113 0.000 1.038 175 V CB 0.981 32.849 31.823 0.075 0.000 0.980 175 V HN 0.771 nan 8.190 nan 0.000 0.481 176 N N 4.024 122.879 118.700 0.259 0.000 2.564 176 N HA 0.213 4.953 4.740 0.000 0.000 0.248 176 N C -0.097 175.541 175.510 0.214 0.000 0.986 176 N CA -0.414 52.765 53.050 0.215 0.000 0.921 176 N CB 0.904 39.503 38.487 0.187 0.000 1.136 176 N HN 0.762 nan 8.380 nan 0.000 0.509 177 Q N 2.717 122.610 119.800 0.154 0.000 2.452 177 Q HA -0.284 4.056 4.340 0.000 0.000 0.318 177 Q C -0.488 175.708 176.000 0.326 0.000 1.386 177 Q CA 0.881 56.782 55.803 0.164 0.000 0.872 177 Q CB -1.775 27.005 28.738 0.069 0.000 1.151 177 Q HN 0.876 nan 8.270 nan 0.000 0.417 178 N N -3.457 115.395 118.700 0.254 0.000 2.828 178 N HA -0.218 4.522 4.740 0.000 0.000 0.248 178 N C -0.741 174.890 175.510 0.202 0.000 1.044 178 N CA 1.133 54.302 53.050 0.197 0.000 0.851 178 N CB -0.591 37.980 38.487 0.140 0.000 1.136 178 N HN 0.470 nan 8.380 nan 0.000 0.572 179 W N 0.242 121.558 121.300 0.026 0.000 2.736 179 W HA 0.689 5.348 4.660 -0.001 0.000 0.355 179 W C 1.057 177.509 176.519 -0.111 0.000 1.102 179 W CA 0.970 58.314 57.345 -0.001 0.000 1.164 179 W CB 0.686 30.204 29.460 0.097 0.000 1.422 179 W HN 0.163 nan 8.180 nan 0.000 0.572 180 G N 0.924 109.639 108.800 -0.142 0.000 2.578 180 G HA2 -0.169 3.791 3.960 0.000 0.000 0.232 180 G HA3 -0.169 3.791 3.960 0.000 0.000 0.232 180 G C -2.203 172.512 174.900 -0.307 0.000 1.176 180 G CA -0.507 44.223 45.100 -0.617 0.000 0.968 180 G HN 0.525 nan 8.290 nan 0.000 0.583 181 P HA 0.559 nan 4.420 nan 0.000 0.272 181 P C -1.152 175.939 177.300 -0.347 0.000 1.240 181 P CA 0.027 63.000 63.100 -0.211 0.000 0.791 181 P CB 0.448 32.098 31.700 -0.083 0.000 0.978 182 Y N -0.204 120.107 120.300 0.018 0.000 2.567 182 Y HA 0.464 5.014 4.550 -0.000 0.000 0.333 182 Y C 0.795 176.740 175.900 0.075 0.000 1.106 182 Y CA -0.103 58.008 58.100 0.018 0.000 1.157 182 Y CB 1.389 39.809 38.460 -0.068 0.000 1.277 182 Y HN 0.454 nan 8.280 nan 0.000 0.490 183 D N -1.984 118.586 120.400 0.282 0.000 2.752 183 D HA 0.284 4.924 4.640 0.000 0.000 0.313 183 D C 0.126 176.600 176.300 0.290 0.000 1.225 183 D CA -0.889 53.326 54.000 0.358 0.000 0.976 183 D CB 0.604 41.563 40.800 0.266 0.000 1.443 183 D HN 0.376 nan 8.370 nan 0.000 0.515 184 R N -0.524 120.182 120.500 0.343 0.000 2.249 184 R HA -0.028 4.312 4.340 0.000 0.000 0.230 184 R C -0.057 176.393 176.300 0.250 0.000 1.121 184 R CA 1.184 57.465 56.100 0.301 0.000 0.997 184 R CB -0.200 30.282 30.300 0.303 0.000 0.867 184 R HN 0.461 nan 8.270 nan 0.000 0.465 185 D N -0.268 120.270 120.400 0.229 0.000 2.441 185 D HA 0.071 4.711 4.640 0.000 0.000 0.210 185 D C -0.047 176.416 176.300 0.271 0.000 1.102 185 D CA 0.103 54.230 54.000 0.211 0.000 0.840 185 D CB 0.433 41.324 40.800 0.153 0.000 0.990 185 D HN -0.098 nan 8.370 nan 0.000 0.505 186 S N 0.981 116.854 115.700 0.288 0.000 2.573 186 S HA -0.032 4.438 4.470 0.000 0.000 0.297 186 S C -0.312 174.551 174.600 0.439 0.000 1.280 186 S CA 0.222 58.618 58.200 0.328 0.000 1.061 186 S CB 0.732 64.159 63.200 0.379 0.000 0.812 186 S HN 0.319 nan 8.310 nan 0.000 0.500 187 W N 4.649 126.045 121.300 0.161 0.000 3.326 187 W HA 0.253 4.913 4.660 -0.000 0.000 0.333 187 W C -1.490 175.114 176.519 0.141 0.000 1.108 187 W CA -0.576 56.853 57.345 0.140 0.000 1.245 187 W CB 1.166 30.689 29.460 0.105 0.000 1.331 187 W HN 0.603 nan 8.180 nan 0.000 0.464 188 N N 6.315 124.702 118.700 -0.521 0.000 2.362 188 N HA 0.338 5.078 4.740 0.000 0.000 0.298 188 N C -2.006 173.165 175.510 -0.565 0.000 1.048 188 N CA -1.570 51.306 53.050 -0.291 0.000 0.858 188 N CB 2.905 41.354 38.487 -0.062 0.000 1.218 188 N HN 0.019 nan 8.380 nan 0.000 0.488 189 P HA -0.142 nan 4.420 nan 0.000 0.216 189 P C 1.317 178.501 177.300 -0.194 0.000 1.153 189 P CA 1.028 64.089 63.100 -0.065 0.000 0.858 189 P CB 0.465 32.185 31.700 0.034 0.000 0.789 190 V N -2.042 117.721 119.914 -0.252 0.000 2.256 190 V HA -0.195 3.925 4.120 0.000 0.000 0.240 190 V C 2.071 177.774 176.094 -0.651 0.000 1.036 190 V CA 1.776 63.792 62.300 -0.473 0.000 1.008 190 V CB -1.636 29.791 31.823 -0.661 0.000 0.648 190 V HN 0.012 nan 8.190 nan 0.000 0.453 191 Y N 0.907 121.021 120.300 -0.310 0.000 2.517 191 Y HA 0.454 5.004 4.550 0.000 0.000 0.281 191 Y C 1.735 177.349 175.900 -0.477 0.000 1.125 191 Y CA 0.522 58.424 58.100 -0.329 0.000 1.283 191 Y CB -0.573 37.745 38.460 -0.238 0.000 1.042 191 Y HN 0.420 nan 8.280 nan 0.000 0.547 192 G N 0.785 109.129 108.800 -0.759 0.000 2.512 192 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 192 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 192 G C -0.439 174.115 174.900 -0.577 0.000 1.199 192 G CA -0.186 44.061 45.100 -1.420 0.000 0.941 192 G HN 0.316 nan 8.290 nan 0.000 0.569 193 N N 1.725 120.366 118.700 -0.100 0.000 2.406 193 N HA 0.298 5.038 4.740 0.000 0.000 0.251 193 N C 0.934 176.477 175.510 0.056 0.000 1.069 193 N CA 0.120 53.257 53.050 0.144 0.000 0.947 193 N CB 0.818 39.529 38.487 0.374 0.000 1.111 193 N HN 0.593 nan 8.380 nan 0.000 0.497 194 Q N 3.705 123.373 119.800 -0.218 0.000 2.228 194 Q HA 0.116 4.456 4.340 0.000 0.000 0.211 194 Q C 1.622 177.097 176.000 -0.874 0.000 0.890 194 Q CA -0.271 55.227 55.803 -0.510 0.000 0.953 194 Q CB 0.653 28.957 28.738 -0.725 0.000 1.053 194 Q HN 0.632 nan 8.270 nan 0.000 0.471 195 L N -0.188 120.626 121.223 -0.682 0.000 1.963 195 L HA -0.215 4.125 4.340 0.000 0.000 0.220 195 L C 0.666 176.833 176.870 -1.171 0.000 1.076 195 L CA 1.758 55.989 54.840 -1.015 0.000 0.772 195 L CB 0.043 41.318 42.059 -1.307 0.000 0.892 195 L HN 0.332 nan 8.230 nan 0.000 0.435 196 F N -1.280 118.100 119.950 -0.950 0.000 2.772 196 F HA 0.281 4.808 4.527 0.000 0.000 0.302 196 F C 0.637 176.378 175.800 -0.098 0.000 1.136 196 F CA -0.331 57.362 58.000 -0.511 0.000 1.322 196 F CB -0.189 38.467 39.000 -0.573 0.000 0.967 196 F HN 0.011 nan 8.300 nan 0.000 0.513 197 M N 1.468 121.057 119.600 -0.018 0.000 2.143 197 M HA 0.122 4.602 4.480 0.000 0.000 0.348 197 M C 1.422 177.642 176.300 -0.133 0.000 1.375 197 M CA 0.098 55.365 55.300 -0.055 0.000 1.124 197 M CB 0.883 33.416 32.600 -0.110 0.000 1.669 197 M HN 0.224 nan 8.290 nan 0.000 0.469 198 K N 2.775 123.093 120.400 -0.137 0.000 2.007 198 K HA -0.022 4.298 4.320 0.000 0.000 0.206 198 K C 0.370 176.885 176.600 -0.142 0.000 1.047 198 K CA 1.665 57.886 56.287 -0.110 0.000 0.937 198 K CB 0.183 32.633 32.500 -0.085 0.000 0.718 198 K HN 0.840 nan 8.250 nan 0.000 0.438 199 T N -2.719 111.743 114.554 -0.153 0.000 2.916 199 T HA 0.410 4.760 4.350 0.000 0.000 0.292 199 T C 0.567 175.273 174.700 0.011 0.000 1.055 199 T CA -0.975 61.079 62.100 -0.076 0.000 1.009 199 T CB 2.147 71.025 68.868 0.016 0.000 1.118 199 T HN 0.092 nan 8.240 nan 0.000 0.497 200 R N 0.253 120.778 120.500 0.042 0.000 2.128 200 R HA 0.247 4.587 4.340 0.000 0.000 0.211 200 R C 1.261 177.792 176.300 0.385 0.000 1.067 200 R CA 0.348 56.549 56.100 0.168 0.000 1.010 200 R CB 0.097 30.333 30.300 -0.105 0.000 0.922 200 R HN 0.579 nan 8.270 nan 0.000 0.457 201 N N 0.158 119.051 118.700 0.321 0.000 2.159 201 N HA 0.051 4.791 4.740 0.000 0.000 0.217 201 N C 0.360 176.112 175.510 0.404 0.000 1.223 201 N CA 0.084 53.339 53.050 0.342 0.000 0.896 201 N CB 1.253 39.860 38.487 0.201 0.000 1.064 201 N HN 0.081 nan 8.380 nan 0.000 0.518 202 G N 1.171 110.219 108.800 0.413 0.000 2.583 202 G HA2 -0.033 3.927 3.960 0.000 0.000 0.230 202 G HA3 -0.033 3.927 3.960 0.000 0.000 0.230 202 G C 0.849 175.953 174.900 0.341 0.000 1.249 202 G CA 0.208 45.502 45.100 0.323 0.000 0.857 202 G HN 0.242 nan 8.290 nan 0.000 0.569 203 S N 1.751 117.527 115.700 0.127 0.000 2.539 203 S HA 0.161 4.631 4.470 0.000 0.000 0.221 203 S C 1.261 175.860 174.600 -0.003 0.000 0.987 203 S CA -0.015 58.156 58.200 -0.048 0.000 0.929 203 S CB -0.132 63.005 63.200 -0.106 0.000 0.832 203 S HN 0.741 nan 8.310 nan 0.000 0.492 204 M N 1.414 121.072 119.600 0.097 0.000 1.782 204 M HA 0.438 4.918 4.480 0.000 0.000 0.199 204 M C -0.144 176.228 176.300 0.120 0.000 1.314 204 M CA 0.148 55.487 55.300 0.066 0.000 0.877 204 M CB -0.508 32.117 32.600 0.040 0.000 1.222 204 M HN -0.101 nan 8.290 nan 0.000 0.419 205 K N -0.082 120.361 120.400 0.071 0.000 2.202 205 K HA 0.405 4.725 4.320 0.000 0.000 0.264 205 K C 1.334 177.967 176.600 0.055 0.000 1.010 205 K CA 0.110 56.453 56.287 0.094 0.000 0.940 205 K CB 0.636 33.166 32.500 0.051 0.000 0.983 205 K HN 0.711 nan 8.250 nan 0.000 0.475 206 A N 2.068 124.952 122.820 0.107 0.000 1.892 206 A HA -0.214 4.106 4.320 0.000 0.000 0.218 206 A C 2.037 179.468 177.584 -0.256 0.000 1.188 206 A CA 2.238 54.145 52.037 -0.217 0.000 0.631 206 A CB -0.847 18.198 19.000 0.075 0.000 0.822 206 A HN 0.812 nan 8.150 nan 0.000 0.447 207 A N -1.239 121.598 122.820 0.028 0.000 2.248 207 A HA 0.033 4.353 4.320 0.000 0.000 0.210 207 A C 0.877 178.561 177.584 0.166 0.000 1.174 207 A CA 1.456 53.618 52.037 0.208 0.000 0.750 207 A CB -0.320 18.764 19.000 0.139 0.000 0.780 207 A HN 0.390 nan 8.150 nan 0.000 0.478 208 D N -1.564 118.838 120.400 0.004 0.000 2.535 208 D HA 0.085 4.725 4.640 0.000 0.000 0.229 208 D C 0.572 176.810 176.300 -0.103 0.000 1.238 208 D CA -0.041 53.959 54.000 -0.001 0.000 0.824 208 D CB -0.136 40.666 40.800 0.002 0.000 1.045 208 D HN 0.563 nan 8.370 nan 0.000 0.500 209 N N -0.055 118.457 118.700 -0.314 0.000 2.200 209 N HA 0.053 4.793 4.740 0.000 0.000 0.224 209 N C -0.495 174.760 175.510 -0.425 0.000 1.179 209 N CA -0.203 52.562 53.050 -0.475 0.000 0.877 209 N CB 0.559 38.458 38.487 -0.980 0.000 1.072 209 N HN -0.146 nan 8.380 nan 0.000 0.519 210 F N 1.174 121.065 119.950 -0.099 0.000 2.375 210 F HA 0.280 4.807 4.527 0.001 0.000 0.333 210 F C 0.507 176.341 175.800 0.057 0.000 1.104 210 F CA -0.751 57.258 58.000 0.015 0.000 1.149 210 F CB 0.656 39.672 39.000 0.027 0.000 1.190 210 F HN -0.087 nan 8.300 nan 0.000 0.533 211 L N 2.788 124.205 121.223 0.323 0.000 2.490 211 L HA 0.039 4.379 4.340 0.000 0.000 0.274 211 L C 0.023 177.015 176.870 0.203 0.000 1.201 211 L CA -0.067 54.900 54.840 0.211 0.000 0.869 211 L CB -0.156 42.037 42.059 0.224 0.000 1.123 211 L HN 0.567 nan 8.230 nan 0.000 0.484 212 D N 6.927 127.388 120.400 0.101 0.000 2.425 212 D HA 0.089 4.729 4.640 0.000 0.000 0.247 212 D C -1.600 174.664 176.300 -0.061 0.000 1.147 212 D CA -1.449 52.583 54.000 0.053 0.000 0.879 212 D CB 1.071 41.891 40.800 0.034 0.000 1.179 212 D HN 0.438 nan 8.370 nan 0.000 0.456 213 P HA -0.193 nan 4.420 nan 0.000 0.218 213 P C 0.553 177.739 177.300 -0.190 0.000 1.146 213 P CA 0.889 63.741 63.100 -0.412 0.000 0.813 213 P CB 0.276 31.741 31.700 -0.391 0.000 0.778 214 N N 0.240 118.888 118.700 -0.088 0.000 2.381 214 N HA -0.084 4.656 4.740 0.000 0.000 0.182 214 N C 1.388 176.886 175.510 -0.021 0.000 1.025 214 N CA 0.980 54.005 53.050 -0.041 0.000 0.888 214 N CB -0.386 38.091 38.487 -0.017 0.000 0.965 214 N HN 0.341 nan 8.380 nan 0.000 0.438 215 K N -0.390 119.999 120.400 -0.018 0.000 2.404 215 K HA 0.316 4.636 4.320 0.000 0.000 0.194 215 K C 0.049 176.668 176.600 0.033 0.000 1.023 215 K CA -0.136 56.161 56.287 0.015 0.000 1.094 215 K CB 0.782 33.299 32.500 0.028 0.000 0.841 215 K HN 0.048 nan 8.250 nan 0.000 0.523 216 A N 0.690 123.512 122.820 0.002 0.000 2.435 216 A HA 0.374 4.694 4.320 0.000 0.000 0.296 216 A C -0.419 177.209 177.584 0.074 0.000 1.147 216 A CA -0.603 51.468 52.037 0.057 0.000 0.775 216 A CB 1.328 20.345 19.000 0.028 0.000 1.340 216 A HN 0.032 nan 8.150 nan 0.000 0.427 217 S N 0.334 116.147 115.700 0.189 0.000 2.702 217 S HA 0.045 4.515 4.470 0.000 0.000 0.314 217 S C 1.590 176.282 174.600 0.154 0.000 1.244 217 S CA 0.417 58.757 58.200 0.232 0.000 1.058 217 S CB -0.049 63.431 63.200 0.466 0.000 0.783 217 S HN 1.750 nan 8.310 nan 0.000 0.503 218 S N 5.203 120.958 115.700 0.092 0.000 2.440 218 S HA -0.123 4.347 4.470 0.000 0.000 0.238 218 S C 1.580 176.218 174.600 0.064 0.000 1.010 218 S CA 0.871 59.099 58.200 0.046 0.000 0.972 218 S CB -0.384 62.830 63.200 0.023 0.000 0.774 218 S HN 0.648 nan 8.310 nan 0.000 0.501 219 L N 1.200 122.470 121.223 0.077 0.000 2.141 219 L HA 0.137 4.477 4.340 0.000 0.000 0.209 219 L C 2.438 179.478 176.870 0.285 0.000 1.094 219 L CA 1.180 56.044 54.840 0.039 0.000 0.763 219 L CB -0.833 41.034 42.059 -0.319 0.000 0.908 219 L HN 0.342 nan 8.230 nan 0.000 0.437 220 L N -1.328 120.098 121.223 0.339 0.000 2.042 220 L HA -0.250 4.091 4.340 0.000 0.000 0.210 220 L C 2.428 179.463 176.870 0.275 0.000 1.076 220 L CA 1.701 56.779 54.840 0.397 0.000 0.749 220 L CB -0.631 41.581 42.059 0.255 0.000 0.893 220 L HN 0.480 nan 8.230 nan 0.000 0.432 221 S N -2.480 113.292 115.700 0.120 0.000 2.583 221 S HA 0.011 4.481 4.470 0.000 0.000 0.203 221 S C 1.945 176.613 174.600 0.115 0.000 0.952 221 S CA 0.400 58.661 58.200 0.101 0.000 0.887 221 S CB -0.122 63.061 63.200 -0.028 0.000 0.857 221 S HN 0.131 nan 8.310 nan 0.000 0.611 222 S N 1.315 117.055 115.700 0.066 0.000 2.419 222 S HA 0.404 4.874 4.470 0.000 0.000 0.233 222 S C 1.117 175.758 174.600 0.068 0.000 1.016 222 S CA 0.873 59.104 58.200 0.052 0.000 0.974 222 S CB -0.943 62.266 63.200 0.014 0.000 0.786 222 S HN 1.311 nan 8.310 nan 0.000 0.492 223 G N 0.344 109.199 108.800 0.091 0.000 2.423 223 G HA2 0.073 4.033 3.960 0.000 0.000 0.684 223 G HA3 0.073 4.033 3.960 0.000 0.000 0.684 223 G C -1.211 173.626 174.900 -0.105 0.000 1.309 223 G CA -0.752 44.390 45.100 0.070 0.000 0.950 223 G HN 0.255 nan 8.290 nan 0.000 0.587 224 F N 0.893 120.528 119.950 -0.524 0.000 2.495 224 F HA 0.780 5.307 4.527 0.000 0.000 0.327 224 F C 0.152 175.714 175.800 -0.398 0.000 1.103 224 F CA -0.801 56.798 58.000 -0.668 0.000 0.949 224 F CB 2.390 40.551 39.000 -1.398 0.000 1.142 224 F HN 0.494 nan 8.300 nan 0.000 0.457 225 S N 7.350 122.297 115.700 -1.253 0.000 2.461 225 S HA 0.423 4.893 4.470 0.000 0.000 0.322 225 S C -2.605 171.122 174.600 -1.454 0.000 1.063 225 S CA -1.135 56.472 58.200 -0.989 0.000 1.120 225 S CB 0.858 63.733 63.200 -0.542 0.000 0.968 225 S HN 0.397 nan 8.310 nan 0.000 0.467 226 P HA 0.245 nan 4.420 nan 0.000 0.269 226 P C -0.494 176.185 177.300 -1.035 0.000 1.215 226 P CA -0.038 62.301 63.100 -1.269 0.000 0.780 226 P CB 0.425 31.654 31.700 -0.786 0.000 0.898 227 D N 2.016 121.627 120.400 -1.315 0.000 2.978 227 D HA 0.225 4.865 4.640 0.000 0.000 0.268 227 D C -1.467 174.457 176.300 -0.628 0.000 1.252 227 D CA -0.227 53.353 54.000 -0.700 0.000 0.771 227 D CB -0.512 40.028 40.800 -0.433 0.000 1.361 227 D HN 0.106 nan 8.370 nan 0.000 0.558 228 F N 0.660 120.358 119.950 -0.420 0.000 2.470 228 F HA 0.816 5.343 4.527 0.000 0.000 0.329 228 F C 0.745 176.338 175.800 -0.345 0.000 1.072 228 F CA -1.328 56.239 58.000 -0.721 0.000 0.989 228 F CB 1.999 39.987 39.000 -1.686 0.000 1.193 228 F HN 0.093 nan 8.300 nan 0.000 0.481 229 A N 1.271 124.137 122.820 0.077 0.000 2.371 229 A HA 0.802 5.122 4.320 0.000 0.000 0.311 229 A C -0.895 176.950 177.584 0.435 0.000 1.068 229 A CA -0.557 51.618 52.037 0.231 0.000 0.744 229 A CB 1.396 20.534 19.000 0.230 0.000 1.239 229 A HN 0.674 nan 8.150 nan 0.000 0.435 230 T N 1.324 116.097 114.554 0.365 0.000 2.861 230 T HA 0.549 4.900 4.350 0.000 0.000 0.287 230 T C -0.841 173.998 174.700 0.232 0.000 1.003 230 T CA -0.359 61.975 62.100 0.390 0.000 0.977 230 T CB 1.509 70.605 68.868 0.380 0.000 0.996 230 T HN 0.503 nan 8.240 nan 0.000 0.448 231 V N 4.173 124.208 119.914 0.202 0.000 2.357 231 V HA 0.489 4.609 4.120 0.000 0.000 0.284 231 V C -0.627 175.559 176.094 0.152 0.000 1.018 231 V CA -0.760 61.623 62.300 0.139 0.000 0.841 231 V CB 1.060 32.938 31.823 0.092 0.000 0.991 231 V HN 0.709 nan 8.190 nan 0.000 0.437 232 I N 4.701 125.376 120.570 0.175 0.000 2.377 232 I HA 0.526 4.697 4.170 0.000 0.000 0.293 232 I C 0.659 176.934 176.117 0.264 0.000 0.987 232 I CA 0.202 61.641 61.300 0.232 0.000 1.185 232 I CB 2.183 40.365 38.000 0.303 0.000 1.341 232 I HN 0.774 nan 8.210 nan 0.000 0.455 233 T N 3.533 118.167 114.554 0.134 0.000 2.895 233 T HA 0.812 5.162 4.350 0.000 0.000 0.283 233 T C -0.441 174.131 174.700 -0.212 0.000 1.014 233 T CA -0.773 61.332 62.100 0.008 0.000 1.037 233 T CB 1.630 70.501 68.868 0.004 0.000 1.006 233 T HN 0.397 nan 8.240 nan 0.000 0.468 234 M N 2.179 121.488 119.600 -0.486 0.000 2.324 234 M HA 0.454 4.934 4.480 0.000 0.000 0.288 234 M C -1.465 174.553 176.300 -0.470 0.000 1.097 234 M CA -0.680 54.177 55.300 -0.738 0.000 0.928 234 M CB 1.945 33.397 32.600 -1.915 0.000 1.648 234 M HN 0.806 nan 8.290 nan 0.000 0.460 235 D N 1.934 122.138 120.400 -0.327 0.000 2.389 235 D HA 0.228 4.868 4.640 0.000 0.000 0.247 235 D C 0.659 176.841 176.300 -0.198 0.000 1.128 235 D CA 0.332 54.206 54.000 -0.210 0.000 0.884 235 D CB 1.087 41.799 40.800 -0.147 0.000 1.194 235 D HN 0.661 nan 8.370 nan 0.000 0.441 236 R N 2.129 122.550 120.500 -0.131 0.000 2.235 236 R HA -0.013 4.327 4.340 0.000 0.000 0.213 236 R C 1.022 177.285 176.300 -0.061 0.000 1.059 236 R CA 0.626 56.675 56.100 -0.085 0.000 0.997 236 R CB 0.221 30.494 30.300 -0.044 0.000 0.884 236 R HN 0.298 nan 8.270 nan 0.000 0.462 237 K N 0.190 120.551 120.400 -0.065 0.000 2.367 237 K HA 0.204 4.524 4.320 0.000 0.000 0.194 237 K C 0.361 176.934 176.600 -0.045 0.000 1.027 237 K CA 0.032 56.292 56.287 -0.045 0.000 1.075 237 K CB 0.563 33.040 32.500 -0.038 0.000 0.845 237 K HN 0.044 nan 8.250 nan 0.000 0.529 238 A N 1.873 124.652 122.820 -0.068 0.000 2.587 238 A HA -0.001 4.319 4.320 0.000 0.000 0.235 238 A C 1.468 179.035 177.584 -0.029 0.000 1.044 238 A CA 0.734 52.736 52.037 -0.057 0.000 0.754 238 A CB 0.156 19.102 19.000 -0.090 0.000 0.968 238 A HN 0.356 nan 8.150 nan 0.000 0.509 239 S N 1.538 117.230 115.700 -0.013 0.000 2.453 239 S HA -0.057 4.413 4.470 0.000 0.000 0.231 239 S C 0.825 175.434 174.600 0.015 0.000 1.005 239 S CA 1.287 59.488 58.200 0.001 0.000 0.949 239 S CB -0.131 63.070 63.200 0.002 0.000 0.774 239 S HN 0.718 nan 8.310 nan 0.000 0.510 240 K N 1.427 121.839 120.400 0.020 0.000 2.354 240 K HA 0.222 4.542 4.320 0.000 0.000 0.257 240 K C -0.201 176.444 176.600 0.074 0.000 1.062 240 K CA -0.419 55.895 56.287 0.046 0.000 0.971 240 K CB 0.462 32.990 32.500 0.047 0.000 1.305 240 K HN 0.034 nan 8.250 nan 0.000 0.449 241 Q N 2.464 122.325 119.800 0.101 0.000 2.247 241 Q HA 0.076 4.416 4.340 0.000 0.000 0.234 241 Q C -0.844 175.353 176.000 0.328 0.000 0.899 241 Q CA 0.264 56.179 55.803 0.187 0.000 0.951 241 Q CB 0.581 29.411 28.738 0.153 0.000 1.057 241 Q HN 0.557 nan 8.270 nan 0.000 0.444 242 Q N -0.562 119.399 119.800 0.269 0.000 2.372 242 Q HA 0.554 4.894 4.340 0.000 0.000 0.273 242 Q C -0.964 175.181 176.000 0.242 0.000 1.078 242 Q CA -0.202 55.738 55.803 0.228 0.000 0.806 242 Q CB 2.420 31.227 28.738 0.115 0.000 1.332 242 Q HN -0.117 nan 8.270 nan 0.000 0.435 243 T N 1.478 116.158 114.554 0.210 0.000 2.952 243 T HA 0.551 4.901 4.350 0.000 0.000 0.305 243 T C -0.897 173.867 174.700 0.108 0.000 1.064 243 T CA -0.941 61.281 62.100 0.204 0.000 1.008 243 T CB 0.969 70.063 68.868 0.377 0.000 1.078 243 T HN 0.390 nan 8.240 nan 0.000 0.459 244 N N 1.830 120.590 118.700 0.100 0.000 2.456 244 N HA 0.701 5.441 4.740 0.000 0.000 0.296 244 N C -1.015 174.553 175.510 0.096 0.000 1.102 244 N CA -0.542 52.556 53.050 0.080 0.000 0.924 244 N CB 2.203 40.727 38.487 0.062 0.000 1.186 244 N HN 0.624 nan 8.380 nan 0.000 0.492 245 I N 0.314 120.950 120.570 0.111 0.000 2.692 245 I HA 0.251 4.421 4.170 0.000 0.000 0.293 245 I C -1.511 174.709 176.117 0.172 0.000 1.200 245 I CA -0.660 60.719 61.300 0.132 0.000 1.036 245 I CB 1.937 40.010 38.000 0.122 0.000 1.258 245 I HN 0.270 nan 8.210 nan 0.000 0.421 246 D N 6.675 127.166 120.400 0.151 0.000 2.185 246 D HA 0.518 5.158 4.640 0.000 0.000 0.247 246 D C -0.923 175.500 176.300 0.205 0.000 1.027 246 D CA -0.143 53.948 54.000 0.152 0.000 0.861 246 D CB 2.845 43.702 40.800 0.095 0.000 1.202 246 D HN 0.123 nan 8.370 nan 0.000 0.453 247 V N 2.623 122.690 119.914 0.255 0.000 2.588 247 V HA 0.400 4.520 4.120 0.000 0.000 0.304 247 V C -0.438 175.835 176.094 0.299 0.000 1.042 247 V CA -0.728 61.765 62.300 0.321 0.000 0.877 247 V CB 1.843 33.952 31.823 0.476 0.000 0.996 247 V HN 0.342 nan 8.190 nan 0.000 0.425 248 I N 4.627 125.378 120.570 0.303 0.000 2.406 248 I HA 0.465 4.635 4.170 0.000 0.000 0.290 248 I C -0.725 175.630 176.117 0.397 0.000 0.999 248 I CA -0.433 61.039 61.300 0.286 0.000 1.124 248 I CB 1.543 39.649 38.000 0.175 0.000 1.289 248 I HN 0.461 nan 8.210 nan 0.000 0.441 249 Y N 4.461 124.847 120.300 0.143 0.000 2.341 249 Y HA 0.596 5.146 4.550 0.000 0.000 0.337 249 Y C 0.218 176.208 175.900 0.151 0.000 1.014 249 Y CA -0.491 57.712 58.100 0.172 0.000 1.111 249 Y CB 1.710 40.257 38.460 0.146 0.000 1.194 249 Y HN 0.512 nan 8.280 nan 0.000 0.462 250 E N 3.463 123.818 120.200 0.259 0.000 2.383 250 E HA 0.471 4.822 4.350 0.000 0.000 0.275 250 E C -1.633 175.070 176.600 0.172 0.000 0.918 250 E CA -1.113 55.399 56.400 0.186 0.000 0.764 250 E CB 2.076 31.854 29.700 0.131 0.000 1.252 250 E HN 0.655 nan 8.360 nan 0.000 0.449 251 R N 2.900 123.453 120.500 0.089 0.000 2.532 251 R HA 0.478 4.818 4.340 0.000 0.000 0.297 251 R C -1.887 174.375 176.300 -0.065 0.000 0.984 251 R CA -0.573 55.509 56.100 -0.030 0.000 0.884 251 R CB 1.746 32.036 30.300 -0.016 0.000 1.182 251 R HN 0.273 nan 8.270 nan 0.000 0.442 252 V N 5.173 125.004 119.914 -0.138 0.000 2.384 252 V HA 0.507 4.627 4.120 0.000 0.000 0.287 252 V C -0.052 175.925 176.094 -0.195 0.000 1.020 252 V CA -0.702 61.528 62.300 -0.116 0.000 0.850 252 V CB 1.538 33.297 31.823 -0.106 0.000 0.987 252 V HN 0.731 nan 8.190 nan 0.000 0.436 253 R N 2.537 122.972 120.500 -0.108 0.000 2.460 253 R HA 0.563 4.903 4.340 0.000 0.000 0.303 253 R C -1.198 174.970 176.300 -0.220 0.000 0.968 253 R CA -0.815 55.200 56.100 -0.142 0.000 0.889 253 R CB 1.680 32.037 30.300 0.096 0.000 1.123 253 R HN 0.621 nan 8.270 nan 0.000 0.455 254 D N 0.186 120.232 120.400 -0.589 0.000 2.387 254 D HA 0.146 4.786 4.640 0.000 0.000 0.255 254 D C -0.866 175.353 176.300 -0.134 0.000 1.081 254 D CA -0.112 53.576 54.000 -0.521 0.000 0.994 254 D CB 1.062 41.355 40.800 -0.844 0.000 1.127 254 D HN 0.275 nan 8.370 nan 0.000 0.513 255 D N 0.441 120.855 120.400 0.023 0.000 2.440 255 D HA 0.132 4.772 4.640 0.000 0.000 0.239 255 D C -1.501 175.083 176.300 0.473 0.000 1.084 255 D CA -0.497 53.638 54.000 0.225 0.000 0.843 255 D CB 0.160 40.931 40.800 -0.050 0.000 1.097 255 D HN 0.269 nan 8.370 nan 0.000 0.531 256 Y N 3.399 124.007 120.300 0.514 0.000 2.369 256 Y HA 0.319 4.869 4.550 0.000 0.000 0.337 256 Y C -0.434 175.760 175.900 0.490 0.000 0.961 256 Y CA -0.527 57.872 58.100 0.498 0.000 1.186 256 Y CB 0.722 39.509 38.460 0.545 0.000 1.139 256 Y HN 0.217 nan 8.280 nan 0.000 0.494 257 Q N 6.569 126.349 119.800 -0.033 0.000 2.312 257 Q HA 0.520 4.860 4.340 0.000 0.000 0.263 257 Q C -1.390 174.532 176.000 -0.131 0.000 0.995 257 Q CA -0.967 54.874 55.803 0.064 0.000 0.853 257 Q CB 2.823 31.655 28.738 0.156 0.000 1.300 257 Q HN 0.699 nan 8.270 nan 0.000 0.448 258 L N 3.897 125.092 121.223 -0.046 0.000 2.333 258 L HA 0.483 4.823 4.340 0.000 0.000 0.280 258 L C -0.501 176.486 176.870 0.195 0.000 1.004 258 L CA -0.759 53.995 54.840 -0.142 0.000 0.820 258 L CB 1.030 42.708 42.059 -0.635 0.000 1.247 258 L HN 0.677 nan 8.230 nan 0.000 0.416 259 H N 2.021 121.268 119.070 0.296 0.000 2.717 259 H HA 0.216 4.772 4.556 -0.000 0.000 0.366 259 H C -1.776 173.788 175.328 0.393 0.000 1.132 259 H CA -0.864 55.409 56.048 0.375 0.000 1.180 259 H CB 1.855 31.721 29.762 0.174 0.000 1.678 259 H HN 0.708 nan 8.280 nan 0.000 0.537 260 W N 6.441 127.715 121.300 -0.043 0.000 2.335 260 W HA 0.106 4.766 4.660 -0.001 0.000 0.306 260 W C 0.313 176.694 176.519 -0.229 0.000 1.216 260 W CA 0.299 57.296 57.345 -0.580 0.000 1.237 260 W CB 1.594 30.489 29.460 -0.940 0.000 1.243 260 W HN 0.953 nan 8.180 nan 0.000 0.493 261 T N 0.380 114.450 114.554 -0.806 0.000 2.698 261 T HA -0.135 4.215 4.350 0.000 0.000 0.260 261 T C 1.310 175.747 174.700 -0.439 0.000 1.044 261 T CA 2.523 64.342 62.100 -0.468 0.000 1.149 261 T CB -0.219 68.341 68.868 -0.513 0.000 0.864 261 T HN 0.684 nan 8.240 nan 0.000 0.419 262 S N -1.876 113.309 115.700 -0.859 0.000 2.081 262 S HA -0.016 4.454 4.470 0.000 0.000 0.143 262 S C 1.250 175.719 174.600 -0.218 0.000 0.663 262 S CA 0.471 58.554 58.200 -0.195 0.000 1.716 262 S CB -0.843 62.304 63.200 -0.088 0.000 1.038 262 S HN 0.548 nan 8.310 nan 0.000 0.444 263 T N 2.487 116.599 114.554 -0.736 0.000 2.964 263 T HA 0.393 4.743 4.350 0.000 0.000 0.249 263 T C 0.308 174.418 174.700 -0.982 0.000 1.000 263 T CA 0.558 62.345 62.100 -0.521 0.000 0.992 263 T CB 0.066 68.727 68.868 -0.344 0.000 1.087 263 T HN 0.799 nan 8.240 nan 0.000 0.489 264 N N -0.632 117.073 118.700 -1.659 0.000 3.277 264 N HA 0.163 4.903 4.740 0.000 0.000 0.278 264 N C -1.948 172.748 175.510 -1.357 0.000 1.544 264 N CA -0.839 51.367 53.050 -1.407 0.000 0.869 264 N CB 0.636 38.767 38.487 -0.593 0.000 1.584 264 N HN 0.200 nan 8.380 nan 0.000 0.564 265 W N 0.270 121.314 121.300 -0.426 0.000 2.381 265 W HA 0.554 5.215 4.660 0.001 0.000 0.329 265 W C 0.519 176.826 176.519 -0.353 0.000 1.157 265 W CA -0.430 56.753 57.345 -0.270 0.000 1.240 265 W CB 1.227 30.655 29.460 -0.052 0.000 1.199 265 W HN 0.348 nan 8.180 nan 0.000 0.579 266 K N 1.620 121.903 120.400 -0.195 0.000 2.482 266 K HA 0.588 4.908 4.320 0.000 0.000 0.251 266 K C -0.336 176.152 176.600 -0.188 0.000 0.936 266 K CA -0.667 55.442 56.287 -0.296 0.000 0.791 266 K CB 1.439 33.656 32.500 -0.470 0.000 1.213 266 K HN 0.649 nan 8.250 nan 0.000 0.428 267 G N 1.486 110.214 108.800 -0.120 0.000 2.389 267 G HA2 0.518 4.479 3.960 0.000 0.000 0.328 267 G HA3 0.518 4.479 3.960 0.000 0.000 0.328 267 G C -0.990 173.928 174.900 0.029 0.000 1.133 267 G CA -0.274 44.733 45.100 -0.155 0.000 0.891 267 G HN 0.454 nan 8.290 nan 0.000 0.485 268 T N 0.568 115.101 114.554 -0.034 0.000 2.886 268 T HA 0.436 4.786 4.350 0.000 0.000 0.292 268 T C -0.720 174.077 174.700 0.160 0.000 1.012 268 T CA -0.620 61.595 62.100 0.191 0.000 0.982 268 T CB 1.707 70.700 68.868 0.209 0.000 1.018 268 T HN 0.555 nan 8.240 nan 0.000 0.451 269 N N 1.672 120.554 118.700 0.303 0.000 2.399 269 N HA 0.523 5.263 4.740 0.000 0.000 0.284 269 N C -0.900 174.749 175.510 0.232 0.000 1.025 269 N CA -0.532 52.750 53.050 0.386 0.000 0.885 269 N CB 1.249 40.053 38.487 0.528 0.000 1.339 269 N HN 0.658 nan 8.380 nan 0.000 0.487 270 T N 0.101 114.749 114.554 0.157 0.000 2.779 270 T HA 0.469 4.819 4.350 0.000 0.000 0.280 270 T C -0.103 174.572 174.700 -0.042 0.000 0.987 270 T CA -0.888 61.227 62.100 0.027 0.000 0.966 270 T CB 0.871 69.712 68.868 -0.045 0.000 0.933 270 T HN 0.313 nan 8.240 nan 0.000 0.442 271 K N 2.080 122.450 120.400 -0.051 0.000 2.258 271 K HA 0.210 4.530 4.320 0.000 0.000 0.264 271 K C -0.168 176.327 176.600 -0.175 0.000 1.007 271 K CA -0.603 55.622 56.287 -0.104 0.000 0.941 271 K CB 0.193 32.661 32.500 -0.053 0.000 0.966 271 K HN 0.649 nan 8.250 nan 0.000 0.480 272 D N 1.408 121.684 120.400 -0.205 0.000 2.702 272 D HA -0.201 4.439 4.640 0.000 0.000 0.233 272 D C 0.776 176.913 176.300 -0.271 0.000 1.164 272 D CA 0.771 54.651 54.000 -0.200 0.000 0.638 272 D CB -0.463 40.258 40.800 -0.133 0.000 1.041 272 D HN 0.469 nan 8.370 nan 0.000 0.422 273 K N -1.057 119.082 120.400 -0.435 0.000 2.032 273 K HA -0.100 4.220 4.320 0.000 0.000 0.209 273 K C 0.624 176.745 176.600 -0.799 0.000 1.048 273 K CA 1.215 57.020 56.287 -0.804 0.000 0.927 273 K CB 0.169 31.801 32.500 -1.447 0.000 0.712 273 K HN 0.437 nan 8.250 nan 0.000 0.441 274 W N -0.274 120.932 121.300 -0.156 0.000 2.882 274 W HA 0.299 4.959 4.660 0.000 0.000 0.345 274 W C -0.732 175.713 176.519 -0.122 0.000 1.125 274 W CA -0.642 56.623 57.345 -0.134 0.000 1.167 274 W CB 1.246 30.613 29.460 -0.155 0.000 1.431 274 W HN -0.326 nan 8.180 nan 0.000 0.543 275 T N 2.067 116.717 114.554 0.160 0.000 2.937 275 T HA 0.219 4.569 4.350 0.000 0.000 0.297 275 T C -1.050 173.688 174.700 0.063 0.000 0.991 275 T CA -0.564 61.577 62.100 0.069 0.000 0.990 275 T CB 1.623 70.512 68.868 0.035 0.000 0.991 275 T HN 0.099 nan 8.240 nan 0.000 0.440 276 D N 2.992 123.418 120.400 0.044 0.000 2.381 276 D HA 0.335 4.975 4.640 0.000 0.000 0.235 276 D C -0.039 176.296 176.300 0.059 0.000 1.068 276 D CA -0.478 53.544 54.000 0.037 0.000 0.832 276 D CB 1.738 42.550 40.800 0.021 0.000 1.101 276 D HN 0.196 nan 8.370 nan 0.000 0.515 277 R N 0.947 121.480 120.500 0.054 0.000 2.437 277 R HA 0.441 4.781 4.340 0.000 0.000 0.310 277 R C -0.841 175.497 176.300 0.063 0.000 0.955 277 R CA -0.573 55.571 56.100 0.072 0.000 0.851 277 R CB 1.894 32.229 30.300 0.060 0.000 1.161 277 R HN 0.251 nan 8.270 nan 0.000 0.446 278 S N 1.572 117.328 115.700 0.092 0.000 2.596 278 S HA 0.333 4.803 4.470 0.000 0.000 0.318 278 S C -1.109 173.538 174.600 0.079 0.000 1.097 278 S CA -0.377 57.856 58.200 0.055 0.000 1.080 278 S CB 1.355 64.572 63.200 0.029 0.000 0.991 278 S HN 0.514 nan 8.310 nan 0.000 0.471 279 S N 3.358 119.082 115.700 0.040 0.000 2.503 279 S HA 0.718 5.188 4.470 0.000 0.000 0.301 279 S C -1.083 173.509 174.600 -0.014 0.000 1.087 279 S CA -0.487 57.742 58.200 0.047 0.000 1.042 279 S CB 1.478 64.705 63.200 0.045 0.000 1.043 279 S HN 0.791 nan 8.310 nan 0.000 0.489 280 E N 1.256 121.442 120.200 -0.023 0.000 2.340 280 E HA 0.481 4.831 4.350 0.000 0.000 0.273 280 E C -1.217 175.268 176.600 -0.192 0.000 0.891 280 E CA -0.631 55.665 56.400 -0.174 0.000 0.757 280 E CB 1.580 31.089 29.700 -0.318 0.000 1.231 280 E HN 0.593 nan 8.360 nan 0.000 0.439 281 R N 3.043 123.386 120.500 -0.262 0.000 2.387 281 R HA 0.438 4.778 4.340 0.000 0.000 0.314 281 R C -1.361 174.761 176.300 -0.297 0.000 0.958 281 R CA -0.369 55.636 56.100 -0.160 0.000 0.846 281 R CB 0.552 30.809 30.300 -0.072 0.000 1.147 281 R HN 0.493 nan 8.270 nan 0.000 0.447 282 Y N 2.157 122.450 120.300 -0.010 0.000 2.446 282 Y HA 0.360 4.910 4.550 0.000 0.000 0.338 282 Y C 0.104 175.974 175.900 -0.050 0.000 1.055 282 Y CA -0.598 57.479 58.100 -0.039 0.000 1.101 282 Y CB 1.703 40.132 38.460 -0.053 0.000 1.221 282 Y HN 0.314 nan 8.280 nan 0.000 0.460 283 K N 3.725 124.175 120.400 0.083 0.000 2.244 283 K HA 0.544 4.864 4.320 0.000 0.000 0.260 283 K C -1.523 175.050 176.600 -0.045 0.000 0.951 283 K CA -0.402 55.895 56.287 0.017 0.000 0.826 283 K CB 0.795 33.295 32.500 -0.001 0.000 1.108 283 K HN 0.746 nan 8.250 nan 0.000 0.433 284 I N 3.131 123.653 120.570 -0.081 0.000 2.339 284 I HA 0.124 4.294 4.170 0.000 0.000 0.290 284 I C -0.399 175.604 176.117 -0.190 0.000 0.994 284 I CA -0.576 60.598 61.300 -0.210 0.000 1.191 284 I CB 1.571 39.341 38.000 -0.383 0.000 1.343 284 I HN 0.487 nan 8.210 nan 0.000 0.458 285 D N 5.982 126.266 120.400 -0.194 0.000 2.461 285 D HA 0.166 4.806 4.640 0.000 0.000 0.240 285 D C 0.282 176.478 176.300 -0.173 0.000 1.094 285 D CA -0.505 53.421 54.000 -0.123 0.000 0.868 285 D CB 0.690 41.425 40.800 -0.107 0.000 1.062 285 D HN 0.375 nan 8.370 nan 0.000 0.530 286 W N 2.286 123.619 121.300 0.056 0.000 2.525 286 W HA 0.033 4.693 4.660 0.000 0.000 0.259 286 W C 1.833 178.324 176.519 -0.047 0.000 1.253 286 W CA 0.098 57.486 57.345 0.070 0.000 1.262 286 W CB 0.262 29.798 29.460 0.126 0.000 1.122 286 W HN 0.472 nan 8.180 nan 0.000 0.607 287 E N 0.257 120.529 120.200 0.121 0.000 2.075 287 E HA -0.069 4.281 4.350 0.000 0.000 0.190 287 E C 1.838 178.406 176.600 -0.053 0.000 0.969 287 E CA 0.776 57.204 56.400 0.047 0.000 0.815 287 E CB -0.085 29.643 29.700 0.047 0.000 0.776 287 E HN 0.214 nan 8.360 nan 0.000 0.457 288 K N 0.719 121.050 120.400 -0.116 0.000 2.459 288 K HA 0.029 4.349 4.320 0.000 0.000 0.193 288 K C -0.316 176.089 176.600 -0.325 0.000 1.030 288 K CA 0.218 56.408 56.287 -0.162 0.000 1.026 288 K CB 0.288 32.712 32.500 -0.128 0.000 0.809 288 K HN 0.050 nan 8.250 nan 0.000 0.504 289 E N 1.777 121.634 120.200 -0.571 0.000 2.230 289 E HA -0.209 4.141 4.350 0.000 0.000 0.206 289 E C -0.958 174.863 176.600 -1.297 0.000 1.309 289 E CA 0.706 56.291 56.400 -1.359 0.000 0.697 289 E CB -1.285 27.964 29.700 -0.751 0.000 1.146 289 E HN 0.567 nan 8.360 nan 0.000 0.363 290 E N -0.054 119.582 120.200 -0.940 0.000 2.390 290 E HA 0.643 4.993 4.350 0.000 0.000 0.277 290 E C -0.760 175.701 176.600 -0.231 0.000 0.939 290 E CA -1.005 55.215 56.400 -0.299 0.000 0.769 290 E CB 1.851 31.472 29.700 -0.132 0.000 1.251 290 E HN 0.100 nan 8.360 nan 0.000 0.450 291 M N 2.200 121.553 119.600 -0.412 0.000 2.383 291 M HA 0.461 4.941 4.480 0.000 0.000 0.325 291 M C -1.277 174.906 176.300 -0.195 0.000 1.092 291 M CA -0.185 54.813 55.300 -0.504 0.000 0.961 291 M CB 2.206 34.074 32.600 -1.221 0.000 1.672 291 M HN 0.907 nan 8.290 nan 0.000 0.438 292 T N 0.470 114.996 114.554 -0.047 0.000 2.841 292 T HA 0.762 5.112 4.350 0.000 0.000 0.296 292 T C -1.095 173.664 174.700 0.098 0.000 1.166 292 T CA -0.931 61.197 62.100 0.047 0.000 1.007 292 T CB 1.807 70.682 68.868 0.012 0.000 1.253 292 T HN 0.797 nan 8.240 nan 0.000 0.511 293 N N 0.000 118.728 118.700 0.047 0.000 1.763 293 N HA 0.000 4.740 4.740 0.000 0.000 0.220 293 N CA 0.000 52.993 53.050 -0.095 0.000 0.885 293 N CB 0.000 38.315 38.487 -0.287 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667