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_G 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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.002 0.000 0.831 2 D N 0.987 121.386 120.400 -0.001 0.000 2.149 2 D HA -0.177 4.463 4.640 0.000 0.000 0.194 2 D C 2.285 178.586 176.300 0.001 0.000 1.001 2 D CA 2.558 56.558 54.000 -0.000 0.000 0.849 2 D CB -0.058 40.741 40.800 -0.002 0.000 0.939 2 D HN 0.738 nan 8.370 nan 0.000 0.449 3 S N 0.081 115.781 115.700 0.001 0.000 2.442 3 S HA -0.153 4.317 4.470 0.000 0.000 0.236 3 S C 1.403 176.004 174.600 0.003 0.000 1.007 3 S CA 0.952 59.153 58.200 0.001 0.000 0.965 3 S CB -0.138 63.063 63.200 0.001 0.000 0.773 3 S HN 0.105 nan 8.310 nan 0.000 0.504 4 D N 2.104 122.507 120.400 0.004 0.000 2.264 4 D HA 0.027 4.668 4.640 0.000 0.000 0.208 4 D C 1.406 177.709 176.300 0.005 0.000 0.966 4 D CA 1.107 55.110 54.000 0.005 0.000 0.864 4 D CB -0.134 40.669 40.800 0.006 0.000 0.933 4 D HN 0.793 nan 8.370 nan 0.000 0.499 5 I N -2.967 117.606 120.570 0.004 0.000 3.707 5 I HA 0.259 4.430 4.170 0.000 0.000 0.330 5 I C -0.805 175.314 176.117 0.004 0.000 1.572 5 I CA -0.555 60.748 61.300 0.005 0.000 1.104 5 I CB -0.301 37.703 38.000 0.005 0.000 1.240 5 I HN -0.312 nan 8.210 nan 0.000 0.475 6 N N 1.351 120.053 118.700 0.003 0.000 2.725 6 N HA -0.168 4.572 4.740 0.000 0.000 0.249 6 N C -0.642 174.869 175.510 0.003 0.000 1.103 6 N CA 0.929 53.981 53.050 0.003 0.000 0.707 6 N CB -1.514 36.975 38.487 0.003 0.000 1.043 6 N HN 0.591 nan 8.380 nan 0.000 0.553 7 I N 0.219 120.791 120.570 0.002 0.000 2.433 7 I HA 0.194 4.364 4.170 0.000 0.000 0.292 7 I C 0.441 176.558 176.117 0.001 0.000 1.001 7 I CA -0.926 60.376 61.300 0.002 0.000 1.119 7 I CB 1.523 39.525 38.000 0.003 0.000 1.289 7 I HN -0.042 nan 8.210 nan 0.000 0.438 8 K N 4.010 124.410 120.400 0.001 0.000 2.491 8 K HA 0.037 4.357 4.320 0.000 0.000 0.279 8 K C -0.049 176.550 176.600 -0.002 0.000 1.026 8 K CA 0.204 56.491 56.287 -0.000 0.000 1.070 8 K CB 0.002 32.502 32.500 -0.000 0.000 0.887 8 K HN 0.543 nan 8.250 nan 0.000 0.481 9 T N 2.120 116.672 114.554 -0.003 0.000 2.891 9 T HA 0.002 4.352 4.350 0.000 0.000 0.296 9 T C 1.437 176.133 174.700 -0.007 0.000 1.025 9 T CA 1.376 63.473 62.100 -0.005 0.000 1.149 9 T CB 0.312 69.176 68.868 -0.006 0.000 1.007 9 T HN 0.891 nan 8.240 nan 0.000 0.528 10 G N 3.171 111.966 108.800 -0.010 0.000 2.234 10 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 10 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 10 G C 1.238 176.132 174.900 -0.010 0.000 0.987 10 G CA 0.674 45.766 45.100 -0.012 0.000 0.625 10 G HN 0.753 nan 8.290 nan 0.000 0.532 11 T N 0.579 115.130 114.554 -0.006 0.000 2.760 11 T HA -0.106 4.244 4.350 0.000 0.000 0.269 11 T C 2.213 176.911 174.700 -0.002 0.000 1.047 11 T CA 2.212 64.311 62.100 -0.002 0.000 1.139 11 T CB -0.277 68.592 68.868 0.001 0.000 0.855 11 T HN 0.488 nan 8.240 nan 0.000 0.471 12 T N 1.287 115.838 114.554 -0.005 0.000 3.107 12 T HA 0.075 4.426 4.350 0.000 0.000 0.249 12 T C 0.271 174.959 174.700 -0.020 0.000 1.096 12 T CA -0.113 61.984 62.100 -0.005 0.000 1.012 12 T CB 0.048 68.915 68.868 -0.002 0.000 0.977 12 T HN 0.322 nan 8.240 nan 0.000 0.527 13 D N 1.179 121.562 120.400 -0.028 0.000 2.339 13 D HA 0.283 4.923 4.640 0.000 0.000 0.245 13 D C 0.199 176.461 176.300 -0.063 0.000 1.115 13 D CA -0.167 53.805 54.000 -0.047 0.000 0.917 13 D CB 1.138 41.914 40.800 -0.039 0.000 1.192 13 D HN 0.231 nan 8.370 nan 0.000 0.428 14 I N 0.013 120.520 120.570 -0.106 0.000 2.577 14 I HA 0.363 4.533 4.170 0.000 0.000 0.300 14 I C 1.546 177.620 176.117 -0.072 0.000 0.990 14 I CA 0.175 61.391 61.300 -0.140 0.000 1.283 14 I CB 1.475 39.296 38.000 -0.298 0.000 1.411 14 I HN 0.665 nan 8.210 nan 0.000 0.515 15 G N 3.030 111.807 108.800 -0.039 0.000 2.391 15 G HA2 -0.239 3.722 3.960 0.000 0.000 0.204 15 G HA3 -0.239 3.722 3.960 0.000 0.000 0.204 15 G C 0.290 175.194 174.900 0.007 0.000 1.012 15 G CA -0.034 45.063 45.100 -0.006 0.000 0.651 15 G HN 0.770 nan 8.290 nan 0.000 0.494 16 S N 0.643 116.344 115.700 0.001 0.000 2.558 16 S HA 0.287 4.757 4.470 0.000 0.000 0.288 16 S C 0.829 175.438 174.600 0.015 0.000 1.318 16 S CA 1.069 59.273 58.200 0.007 0.000 1.056 16 S CB 0.838 64.041 63.200 0.004 0.000 0.853 16 S HN 1.457 nan 8.310 nan 0.000 0.505 17 N N 0.748 119.457 118.700 0.016 0.000 2.727 17 N HA -0.171 4.569 4.740 0.000 0.000 0.249 17 N C -1.173 174.352 175.510 0.026 0.000 1.048 17 N CA 1.020 54.082 53.050 0.019 0.000 0.714 17 N CB -1.146 37.351 38.487 0.018 0.000 0.959 17 N HN 0.836 nan 8.380 nan 0.000 0.544 18 T N 0.562 115.134 114.554 0.029 0.000 2.921 18 T HA 0.220 4.570 4.350 0.000 0.000 0.297 18 T C -0.352 174.372 174.700 0.040 0.000 1.013 18 T CA -0.341 61.783 62.100 0.040 0.000 0.990 18 T CB 1.814 70.711 68.868 0.049 0.000 1.023 18 T HN 0.000 nan 8.240 nan 0.000 0.447 19 T N 3.087 117.667 114.554 0.043 0.000 2.723 19 T HA 0.368 4.718 4.350 0.000 0.000 0.297 19 T C 0.358 175.091 174.700 0.055 0.000 0.925 19 T CA -0.343 61.781 62.100 0.040 0.000 1.030 19 T CB 0.148 69.035 68.868 0.032 0.000 0.905 19 T HN 0.333 nan 8.240 nan 0.000 0.502 20 V N 5.523 125.470 119.914 0.054 0.000 2.465 20 V HA 0.339 4.459 4.120 0.000 0.000 0.279 20 V C 0.328 176.459 176.094 0.061 0.000 1.045 20 V CA -0.756 61.587 62.300 0.072 0.000 0.938 20 V CB 1.075 32.934 31.823 0.059 0.000 0.986 20 V HN 0.605 nan 8.190 nan 0.000 0.467 21 K N 3.612 124.074 120.400 0.102 0.000 2.235 21 K HA 0.564 4.884 4.320 0.000 0.000 0.266 21 K C 0.079 176.700 176.600 0.035 0.000 0.980 21 K CA -0.263 56.071 56.287 0.078 0.000 0.849 21 K CB 1.854 34.414 32.500 0.099 0.000 1.098 21 K HN 0.947 nan 8.250 nan 0.000 0.445 22 T N -1.375 113.087 114.554 -0.153 0.000 2.926 22 T HA 0.883 5.234 4.350 0.000 0.000 0.289 22 T C 0.186 174.398 174.700 -0.814 0.000 1.054 22 T CA -0.982 60.804 62.100 -0.524 0.000 1.015 22 T CB 2.281 70.878 68.868 -0.451 0.000 1.167 22 T HN 0.511 nan 8.240 nan 0.000 0.526 23 G N -0.336 107.542 108.800 -1.537 0.000 2.646 23 G HA2 0.534 4.494 3.960 0.000 0.000 0.291 23 G HA3 0.534 4.494 3.960 0.000 0.000 0.291 23 G C -2.328 172.087 174.900 -0.807 0.000 1.445 23 G CA -0.745 43.633 45.100 -1.202 0.000 0.814 23 G HN 0.888 nan 8.290 nan 0.000 0.495 24 D N -0.325 119.950 120.400 -0.209 0.000 2.757 24 D HA 0.612 5.253 4.640 0.000 0.000 0.249 24 D C -0.740 175.620 176.300 0.099 0.000 1.168 24 D CA -0.469 53.536 54.000 0.008 0.000 0.870 24 D CB 1.538 42.388 40.800 0.084 0.000 1.411 24 D HN 0.164 nan 8.370 nan 0.000 0.525 25 L N 3.880 125.181 121.223 0.129 0.000 2.376 25 L HA 0.528 4.868 4.340 0.000 0.000 0.275 25 L C -0.742 176.187 176.870 0.098 0.000 0.987 25 L CA -0.981 53.947 54.840 0.148 0.000 0.828 25 L CB 1.282 43.487 42.059 0.244 0.000 1.249 25 L HN 0.294 nan 8.230 nan 0.000 0.409 26 V N 2.326 122.280 119.914 0.067 0.000 2.547 26 V HA 0.762 4.882 4.120 0.000 0.000 0.299 26 V C 0.084 176.186 176.094 0.014 0.000 1.040 26 V CA -0.325 61.977 62.300 0.002 0.000 0.913 26 V CB 2.187 34.032 31.823 0.037 0.000 0.992 26 V HN 0.853 nan 8.190 nan 0.000 0.449 27 T N 3.860 118.390 114.554 -0.041 0.000 3.011 27 T HA 0.350 4.700 4.350 0.000 0.000 0.303 27 T C -1.312 173.413 174.700 0.042 0.000 0.997 27 T CA -0.346 61.753 62.100 -0.002 0.000 1.007 27 T CB 0.855 69.696 68.868 -0.045 0.000 1.017 27 T HN 0.572 nan 8.240 nan 0.000 0.443 28 Y N 3.224 123.514 120.300 -0.016 0.000 2.335 28 Y HA 0.424 4.975 4.550 0.000 0.000 0.339 28 Y C -0.207 175.692 175.900 -0.001 0.000 0.987 28 Y CA -0.695 57.417 58.100 0.020 0.000 1.140 28 Y CB 0.719 39.223 38.460 0.073 0.000 1.173 28 Y HN 0.488 nan 8.280 nan 0.000 0.486 29 D N 6.703 126.738 120.400 -0.608 0.000 2.467 29 D HA 0.091 4.731 4.640 0.000 0.000 0.220 29 D C 0.656 176.450 176.300 -0.842 0.000 1.103 29 D CA -0.118 53.574 54.000 -0.514 0.000 0.886 29 D CB 1.137 41.778 40.800 -0.265 0.000 1.025 29 D HN 0.764 nan 8.370 nan 0.000 0.514 30 K N 3.020 122.938 120.400 -0.804 0.000 2.026 30 K HA -0.193 4.127 4.320 0.000 0.000 0.208 30 K C 1.553 178.022 176.600 -0.219 0.000 1.048 30 K CA 1.206 57.173 56.287 -0.533 0.000 0.929 30 K CB 0.137 32.575 32.500 -0.103 0.000 0.713 30 K HN 0.490 nan 8.250 nan 0.000 0.439 31 E N 0.135 120.239 120.200 -0.160 0.000 2.160 31 E HA -0.191 4.159 4.350 0.000 0.000 0.195 31 E C 1.090 177.637 176.600 -0.090 0.000 0.991 31 E CA 1.241 57.585 56.400 -0.093 0.000 0.810 31 E CB 0.072 29.727 29.700 -0.074 0.000 0.742 31 E HN 0.306 nan 8.360 nan 0.000 0.466 32 N N -0.096 118.535 118.700 -0.114 0.000 2.280 32 N HA 0.051 4.791 4.740 0.000 0.000 0.192 32 N C 0.204 175.694 175.510 -0.033 0.000 1.109 32 N CA 0.810 53.822 53.050 -0.064 0.000 0.855 32 N CB 0.985 39.447 38.487 -0.042 0.000 0.974 32 N HN 0.278 nan 8.380 nan 0.000 0.482 33 G N 1.856 110.613 108.800 -0.073 0.000 2.372 33 G HA2 -0.280 3.681 3.960 0.000 0.000 0.297 33 G HA3 -0.280 3.681 3.960 0.000 0.000 0.297 33 G C -0.217 174.769 174.900 0.143 0.000 1.005 33 G CA 0.290 45.426 45.100 0.059 0.000 1.173 33 G HN 0.236 nan 8.290 nan 0.000 0.511 34 M N 0.778 120.406 119.600 0.047 0.000 2.151 34 M HA 0.250 4.730 4.480 0.000 0.000 0.290 34 M C -0.189 176.267 176.300 0.259 0.000 0.965 34 M CA -0.683 54.717 55.300 0.166 0.000 0.930 34 M CB 2.124 34.784 32.600 0.100 0.000 1.560 34 M HN 0.393 nan 8.290 nan 0.000 0.438 35 H N 4.810 124.036 119.070 0.259 0.000 2.761 35 H HA 0.336 4.893 4.556 0.000 0.000 0.284 35 H C -1.185 174.175 175.328 0.054 0.000 1.105 35 H CA -0.202 55.979 56.048 0.222 0.000 1.352 35 H CB 0.723 30.554 29.762 0.116 0.000 1.423 35 H HN 0.616 nan 8.280 nan 0.000 0.464 36 K N 5.050 125.247 120.400 -0.340 0.000 2.265 36 K HA 0.235 4.555 4.320 0.000 0.000 0.267 36 K C -0.287 176.076 176.600 -0.395 0.000 0.994 36 K CA -0.887 55.079 56.287 -0.536 0.000 0.860 36 K CB 1.802 33.838 32.500 -0.774 0.000 1.099 36 K HN 0.337 nan 8.250 nan 0.000 0.448 37 K N 3.355 123.606 120.400 -0.248 0.000 2.397 37 K HA 0.311 4.632 4.320 0.000 0.000 0.253 37 K C -1.407 175.197 176.600 0.007 0.000 0.932 37 K CA -0.701 55.509 56.287 -0.128 0.000 0.795 37 K CB 1.924 34.339 32.500 -0.141 0.000 1.159 37 K HN 0.358 nan 8.250 nan 0.000 0.424 38 V N 5.618 125.546 119.914 0.023 0.000 2.398 38 V HA 0.420 4.540 4.120 0.000 0.000 0.286 38 V C -0.651 175.507 176.094 0.107 0.000 1.026 38 V CA -0.839 61.471 62.300 0.017 0.000 0.868 38 V CB 0.989 32.696 31.823 -0.195 0.000 0.982 38 V HN 0.646 nan 8.190 nan 0.000 0.443 39 F N 8.049 127.988 119.950 -0.019 0.000 2.402 39 F HA 0.699 5.226 4.527 0.000 0.000 0.355 39 F C -0.482 175.311 175.800 -0.012 0.000 1.123 39 F CA -0.889 57.082 58.000 -0.048 0.000 1.021 39 F CB 0.837 39.795 39.000 -0.071 0.000 1.160 39 F HN 0.578 nan 8.300 nan 0.000 0.451 40 Y N 1.908 121.807 120.300 -0.668 0.000 2.587 40 Y HA 0.857 5.407 4.550 0.000 0.000 0.337 40 Y C -1.150 174.387 175.900 -0.605 0.000 1.065 40 Y CA -1.585 56.204 58.100 -0.519 0.000 1.126 40 Y CB 1.667 39.886 38.460 -0.402 0.000 1.279 40 Y HN 0.384 nan 8.280 nan 0.000 0.489 41 S N 1.960 117.535 115.700 -0.208 0.000 2.689 41 S HA 0.412 4.882 4.470 0.000 0.000 0.274 41 S C -1.659 172.890 174.600 -0.085 0.000 1.176 41 S CA -0.626 57.487 58.200 -0.146 0.000 1.014 41 S CB 0.218 63.366 63.200 -0.087 0.000 1.071 41 S HN 0.542 nan 8.310 nan 0.000 0.478 42 F N 2.896 122.879 119.950 0.055 0.000 2.411 42 F HA 0.513 5.041 4.527 0.001 0.000 0.355 42 F C 0.268 176.118 175.800 0.083 0.000 1.117 42 F CA -0.472 57.571 58.000 0.071 0.000 1.139 42 F CB 0.607 39.642 39.000 0.059 0.000 1.120 42 F HN 0.390 nan 8.300 nan 0.000 0.493 43 I N 3.442 124.163 120.570 0.252 0.000 2.390 43 I HA 0.181 4.351 4.170 0.000 0.000 0.283 43 I C -0.696 175.555 176.117 0.223 0.000 1.016 43 I CA -0.485 60.927 61.300 0.186 0.000 1.151 43 I CB 1.372 39.437 38.000 0.108 0.000 1.293 43 I HN 0.386 nan 8.210 nan 0.000 0.458 44 D N 5.520 126.041 120.400 0.200 0.000 2.622 44 D HA 0.058 4.699 4.640 0.000 0.000 0.262 44 D C -0.317 176.062 176.300 0.132 0.000 1.189 44 D CA -0.324 53.788 54.000 0.187 0.000 0.985 44 D CB 0.308 41.216 40.800 0.179 0.000 0.994 44 D HN 0.309 nan 8.370 nan 0.000 0.513 45 D N 1.934 122.413 120.400 0.131 0.000 2.344 45 D HA 0.002 4.642 4.640 0.000 0.000 0.253 45 D C 1.028 177.397 176.300 0.116 0.000 1.255 45 D CA -0.189 53.873 54.000 0.104 0.000 0.894 45 D CB 0.920 41.767 40.800 0.079 0.000 1.067 45 D HN 0.027 nan 8.370 nan 0.000 0.492 46 K N 2.860 123.309 120.400 0.082 0.000 2.360 46 K HA -0.083 4.237 4.320 0.000 0.000 0.201 46 K C 0.723 177.362 176.600 0.065 0.000 1.046 46 K CA 0.482 56.809 56.287 0.066 0.000 0.940 46 K CB 0.046 32.574 32.500 0.047 0.000 0.748 46 K HN 0.443 nan 8.250 nan 0.000 0.465 47 N N 0.389 119.137 118.700 0.079 0.000 2.336 47 N HA -0.062 4.678 4.740 0.000 0.000 0.189 47 N C -0.196 175.389 175.510 0.125 0.000 1.113 47 N CA 0.181 53.277 53.050 0.076 0.000 0.858 47 N CB 0.098 38.621 38.487 0.059 0.000 0.970 47 N HN 0.241 nan 8.380 nan 0.000 0.471 48 H N 1.073 120.153 119.070 0.016 0.000 2.457 48 H HA 0.207 4.764 4.556 0.000 0.000 0.335 48 H C 1.167 176.499 175.328 0.008 0.000 1.115 48 H CA -0.764 55.292 56.048 0.014 0.000 1.219 48 H CB 0.827 30.603 29.762 0.022 0.000 1.471 48 H HN -0.021 nan 8.280 nan 0.000 0.491 49 N N 3.218 121.711 118.700 -0.344 0.000 2.609 49 N HA -0.075 4.666 4.740 0.000 0.000 0.190 49 N C -0.572 174.789 175.510 -0.248 0.000 1.157 49 N CA 0.722 53.618 53.050 -0.256 0.000 0.918 49 N CB 0.184 38.528 38.487 -0.238 0.000 0.978 49 N HN 0.490 nan 8.380 nan 0.000 0.448 50 K N -0.776 119.451 120.400 -0.288 0.000 2.555 50 K HA 0.332 4.653 4.320 0.000 0.000 0.279 50 K C -0.934 175.688 176.600 0.037 0.000 0.986 50 K CA -0.796 55.409 56.287 -0.137 0.000 0.880 50 K CB 2.115 34.514 32.500 -0.169 0.000 1.474 50 K HN -0.144 nan 8.250 nan 0.000 0.433 51 K N 1.366 121.771 120.400 0.008 0.000 2.185 51 K HA 0.431 4.751 4.320 0.000 0.000 0.271 51 K C -0.534 176.208 176.600 0.236 0.000 1.013 51 K CA -0.351 56.029 56.287 0.156 0.000 0.943 51 K CB 0.599 33.198 32.500 0.165 0.000 0.998 51 K HN 0.280 nan 8.250 nan 0.000 0.468 52 L N 3.003 124.447 121.223 0.368 0.000 2.354 52 L HA 0.546 4.886 4.340 0.000 0.000 0.269 52 L C -1.160 175.907 176.870 0.328 0.000 1.005 52 L CA -1.308 53.732 54.840 0.334 0.000 0.819 52 L CB 1.633 43.808 42.059 0.194 0.000 1.311 52 L HN 0.439 nan 8.230 nan 0.000 0.423 53 L N 2.636 123.970 121.223 0.183 0.000 2.409 53 L HA 0.594 4.934 4.340 0.000 0.000 0.272 53 L C -1.162 175.641 176.870 -0.111 0.000 0.980 53 L CA -0.308 54.379 54.840 -0.256 0.000 0.826 53 L CB 2.037 43.705 42.059 -0.651 0.000 1.268 53 L HN 0.239 nan 8.230 nan 0.000 0.407 54 V N 6.631 126.471 119.914 -0.123 0.000 2.357 54 V HA 0.486 4.606 4.120 0.000 0.000 0.284 54 V C 0.084 176.163 176.094 -0.025 0.000 1.018 54 V CA -0.336 61.955 62.300 -0.014 0.000 0.841 54 V CB 1.361 33.203 31.823 0.032 0.000 0.991 54 V HN 0.611 nan 8.190 nan 0.000 0.437 55 I N 5.706 126.289 120.570 0.023 0.000 2.339 55 I HA 0.503 4.674 4.170 0.000 0.000 0.290 55 I C 0.253 176.436 176.117 0.110 0.000 0.994 55 I CA -0.470 60.847 61.300 0.029 0.000 1.191 55 I CB 1.219 39.220 38.000 0.002 0.000 1.343 55 I HN 0.431 nan 8.210 nan 0.000 0.458 56 R N 4.162 124.741 120.500 0.131 0.000 2.310 56 R HA 0.340 4.681 4.340 0.000 0.000 0.324 56 R C -0.479 175.882 176.300 0.101 0.000 0.955 56 R CA -0.555 55.628 56.100 0.137 0.000 0.830 56 R CB 1.666 32.083 30.300 0.195 0.000 1.154 56 R HN 0.607 nan 8.270 nan 0.000 0.458 57 T N 0.832 115.428 114.554 0.070 0.000 2.762 57 T HA 0.366 4.716 4.350 0.000 0.000 0.303 57 T C 0.203 174.869 174.700 -0.056 0.000 0.977 57 T CA -0.668 61.491 62.100 0.098 0.000 0.961 57 T CB 1.199 70.179 68.868 0.187 0.000 0.944 57 T HN 0.395 nan 8.240 nan 0.000 0.481 58 K N 2.007 122.407 120.400 0.000 0.000 2.201 58 K HA 0.828 5.149 4.320 0.000 0.000 0.267 58 K C 0.924 177.516 176.600 -0.014 0.000 0.975 58 K CA -0.724 55.490 56.287 -0.121 0.000 1.293 58 K CB 0.093 32.520 32.500 -0.121 0.000 3.096 58 K HN 0.826 nan 8.250 nan 0.000 1.038 59 G N 0.340 109.118 108.800 -0.037 0.000 2.593 59 G HA2 -0.201 3.759 3.960 0.000 0.000 0.237 59 G HA3 -0.201 3.759 3.960 0.000 0.000 0.237 59 G C -0.573 174.349 174.900 0.035 0.000 1.312 59 G CA -0.043 45.100 45.100 0.072 0.000 0.896 59 G HN 0.770 nan 8.290 nan 0.000 0.574 60 T N -1.445 113.195 114.554 0.144 0.000 3.193 60 T HA 0.568 4.919 4.350 0.000 0.000 0.332 60 T C -0.508 174.288 174.700 0.159 0.000 1.208 60 T CA -0.190 61.927 62.100 0.028 0.000 1.080 60 T CB 0.859 69.685 68.868 -0.070 0.000 1.180 60 T HN 1.104 nan 8.240 nan 0.000 0.469 61 I N 4.167 124.836 120.570 0.164 0.000 2.352 61 I HA 0.533 4.703 4.170 0.000 0.000 0.290 61 I C 1.266 177.556 176.117 0.288 0.000 1.036 61 I CA -0.809 60.677 61.300 0.310 0.000 1.336 61 I CB 1.143 39.442 38.000 0.498 0.000 1.407 61 I HN 0.906 nan 8.210 nan 0.000 0.497 62 A N 4.855 127.835 122.820 0.266 0.000 2.483 62 A HA 0.357 4.677 4.320 0.000 0.000 0.238 62 A C 1.390 179.174 177.584 0.334 0.000 1.070 62 A CA 0.369 52.545 52.037 0.232 0.000 0.770 62 A CB 0.241 19.349 19.000 0.181 0.000 1.008 62 A HN 0.966 nan 8.150 nan 0.000 0.497 63 G N -0.660 108.328 108.800 0.312 0.000 2.404 63 G HA2 0.068 4.029 3.960 0.000 0.000 0.214 63 G HA3 0.068 4.029 3.960 0.000 0.000 0.214 63 G C 0.589 175.640 174.900 0.252 0.000 1.189 63 G CA 0.822 46.157 45.100 0.391 0.000 0.789 63 G HN 0.991 nan 8.290 nan 0.000 0.533 64 Q N -1.921 117.992 119.800 0.188 0.000 2.493 64 Q HA -0.239 4.101 4.340 0.000 0.000 0.260 64 Q C -0.370 175.704 176.000 0.123 0.000 0.905 64 Q CA 0.327 56.199 55.803 0.114 0.000 1.140 64 Q CB -2.222 26.542 28.738 0.044 0.000 1.435 64 Q HN 0.654 nan 8.270 nan 0.000 0.581 65 Y N 2.505 122.826 120.300 0.035 0.000 2.770 65 Y HA 0.083 4.633 4.550 0.000 0.000 0.342 65 Y C 0.476 176.347 175.900 -0.050 0.000 1.221 65 Y CA 0.831 58.929 58.100 -0.002 0.000 1.560 65 Y CB 0.238 38.682 38.460 -0.026 0.000 1.213 65 Y HN 0.178 nan 8.280 nan 0.000 0.525 66 R N 3.771 124.138 120.500 -0.221 0.000 2.680 66 R HA 0.581 4.921 4.340 0.000 0.000 0.269 66 R C -2.276 173.881 176.300 -0.239 0.000 1.026 66 R CA -1.022 54.964 56.100 -0.190 0.000 0.889 66 R CB 0.778 31.044 30.300 -0.056 0.000 1.241 66 R HN 0.341 nan 8.270 nan 0.000 0.463 67 V N 4.596 124.371 119.914 -0.232 0.000 2.352 67 V HA 0.068 4.188 4.120 0.000 0.000 0.253 67 V C 0.241 176.309 176.094 -0.044 0.000 1.083 67 V CA -0.185 61.971 62.300 -0.240 0.000 0.993 67 V CB -0.571 31.137 31.823 -0.193 0.000 1.111 67 V HN 0.810 nan 8.190 nan 0.000 0.490 68 Y N 2.584 122.804 120.300 -0.134 0.000 2.509 68 Y HA 0.396 4.946 4.550 0.000 0.000 0.270 68 Y C 1.102 177.000 175.900 -0.004 0.000 1.103 68 Y CA -0.229 57.827 58.100 -0.074 0.000 1.278 68 Y CB 0.180 38.572 38.460 -0.113 0.000 1.087 68 Y HN 0.457 nan 8.280 nan 0.000 0.542 69 S N 0.891 116.022 115.700 -0.948 0.000 2.454 69 S HA 0.462 4.932 4.470 0.000 0.000 0.306 69 S C -1.128 173.325 174.600 -0.245 0.000 1.100 69 S CA -0.558 57.226 58.200 -0.693 0.000 1.087 69 S CB 1.048 63.683 63.200 -0.943 0.000 1.019 69 S HN 0.477 nan 8.310 nan 0.000 0.480 70 E N 3.502 123.629 120.200 -0.122 0.000 2.409 70 E HA 0.232 4.583 4.350 0.000 0.000 0.259 70 E C -1.209 175.389 176.600 -0.003 0.000 0.932 70 E CA -0.179 56.210 56.400 -0.019 0.000 0.809 70 E CB 0.826 30.526 29.700 -0.001 0.000 1.341 70 E HN 0.715 nan 8.360 nan 0.000 0.405 71 E N 3.277 123.491 120.200 0.023 0.000 3.012 71 E HA 0.387 4.737 4.350 0.000 0.000 0.228 71 E C 0.127 176.759 176.600 0.052 0.000 1.184 71 E CA -0.227 56.191 56.400 0.031 0.000 1.407 71 E CB 1.149 30.868 29.700 0.032 0.000 1.438 71 E HN 0.787 nan 8.360 nan 0.000 0.435 72 G N 0.772 109.601 108.800 0.049 0.000 2.566 72 G HA2 -0.169 3.791 3.960 0.000 0.000 0.599 72 G HA3 -0.169 3.791 3.960 0.000 0.000 0.599 72 G C 0.485 175.429 174.900 0.074 0.000 1.292 72 G CA -0.480 44.652 45.100 0.053 0.000 0.922 72 G HN 0.319 nan 8.290 nan 0.000 0.514 73 A N -0.670 122.191 122.820 0.068 0.000 2.119 73 A HA 0.204 4.524 4.320 0.000 0.000 0.216 73 A C 1.730 179.417 177.584 0.172 0.000 1.152 73 A CA 1.772 53.859 52.037 0.084 0.000 0.708 73 A CB -0.295 18.718 19.000 0.022 0.000 0.805 73 A HN 0.673 nan 8.150 nan 0.000 0.460 74 N N -0.940 117.865 118.700 0.176 0.000 2.236 74 N HA 0.099 4.839 4.740 0.000 0.000 0.196 74 N C -0.600 175.134 175.510 0.373 0.000 1.114 74 N CA 0.134 53.353 53.050 0.282 0.000 0.859 74 N CB 0.410 39.019 38.487 0.203 0.000 0.982 74 N HN 0.276 nan 8.380 nan 0.000 0.493 75 K N 0.496 121.053 120.400 0.261 0.000 2.468 75 K HA 0.467 4.787 4.320 0.000 0.000 0.252 75 K C -1.361 175.337 176.600 0.163 0.000 0.932 75 K CA -0.472 55.950 56.287 0.226 0.000 0.794 75 K CB 2.680 35.275 32.500 0.158 0.000 1.241 75 K HN -0.196 nan 8.250 nan 0.000 0.428 76 S N 0.293 116.098 115.700 0.175 0.000 2.543 76 S HA 0.664 5.134 4.470 0.000 0.000 0.274 76 S C -1.483 173.307 174.600 0.317 0.000 1.149 76 S CA -0.645 57.677 58.200 0.204 0.000 0.866 76 S CB 1.594 64.968 63.200 0.289 0.000 1.111 76 S HN 0.766 nan 8.310 nan 0.000 0.457 77 G N 1.556 110.430 108.800 0.124 0.000 2.495 77 G HA2 0.675 4.635 3.960 0.000 0.000 0.318 77 G HA3 0.675 4.635 3.960 0.000 0.000 0.318 77 G C -1.694 173.191 174.900 -0.024 0.000 1.257 77 G CA -0.576 44.603 45.100 0.132 0.000 0.962 77 G HN 0.776 nan 8.290 nan 0.000 0.483 78 L N 2.012 123.248 121.223 0.023 0.000 2.356 78 L HA 0.859 5.199 4.340 0.000 0.000 0.277 78 L C 0.153 177.161 176.870 0.230 0.000 0.996 78 L CA -0.830 53.886 54.840 -0.207 0.000 0.822 78 L CB 1.586 43.126 42.059 -0.865 0.000 1.256 78 L HN 0.714 nan 8.230 nan 0.000 0.413 79 A N 6.015 128.900 122.820 0.109 0.000 2.301 79 A HA 0.781 5.101 4.320 0.000 0.000 0.298 79 A C -1.106 176.524 177.584 0.077 0.000 1.185 79 A CA -0.461 51.601 52.037 0.041 0.000 0.830 79 A CB 0.299 18.992 19.000 -0.510 0.000 1.112 79 A HN 0.854 nan 8.150 nan 0.000 0.508 80 W N 2.097 123.389 121.300 -0.014 0.000 3.107 80 W HA 0.570 5.230 4.660 0.000 0.000 0.331 80 W C -3.382 173.178 176.519 0.069 0.000 1.204 80 W CA -2.838 54.521 57.345 0.023 0.000 1.184 80 W CB 1.100 30.571 29.460 0.018 0.000 1.421 80 W HN 0.427 nan 8.180 nan 0.000 0.544 81 P HA 0.060 nan 4.420 nan 0.000 0.279 81 P C 0.758 178.033 177.300 -0.042 0.000 1.318 81 P CA 0.143 63.170 63.100 -0.122 0.000 0.819 81 P CB 1.096 32.653 31.700 -0.239 0.000 0.927 82 S N 2.754 118.218 115.700 -0.393 0.000 2.548 82 S HA 0.446 4.917 4.470 0.000 0.000 0.215 82 S C 0.676 175.311 174.600 0.059 0.000 0.976 82 S CA -0.102 57.960 58.200 -0.230 0.000 0.908 82 S CB 0.010 62.881 63.200 -0.548 0.000 0.781 82 S HN 0.622 nan 8.310 nan 0.000 0.519 83 A N 0.309 123.071 122.820 -0.097 0.000 2.582 83 A HA 0.675 4.995 4.320 0.000 0.000 0.297 83 A C -1.608 175.834 177.584 -0.236 0.000 1.059 83 A CA -0.779 51.243 52.037 -0.024 0.000 0.705 83 A CB 0.565 19.580 19.000 0.024 0.000 1.279 83 A HN 0.260 nan 8.150 nan 0.000 0.404 84 F N 1.095 121.105 119.950 0.099 0.000 2.508 84 F HA 0.736 5.264 4.527 0.000 0.000 0.325 84 F C 0.455 176.314 175.800 0.098 0.000 1.090 84 F CA -0.249 57.805 58.000 0.090 0.000 0.945 84 F CB 2.629 41.648 39.000 0.030 0.000 1.156 84 F HN 0.513 nan 8.300 nan 0.000 0.463 85 K N 1.664 122.247 120.400 0.307 0.000 2.527 85 K HA 0.804 5.125 4.320 0.000 0.000 0.260 85 K C -1.869 174.852 176.600 0.203 0.000 0.937 85 K CA -0.982 55.447 56.287 0.236 0.000 0.826 85 K CB 3.239 35.831 32.500 0.154 0.000 1.359 85 K HN 0.325 nan 8.250 nan 0.000 0.434 86 V N 2.309 122.363 119.914 0.232 0.000 2.686 86 V HA 0.371 4.491 4.120 0.000 0.000 0.306 86 V C -1.273 174.989 176.094 0.279 0.000 1.065 86 V CA -0.829 61.578 62.300 0.178 0.000 0.894 86 V CB 1.911 33.845 31.823 0.185 0.000 1.004 86 V HN 0.749 nan 8.190 nan 0.000 0.424 87 Q N 4.527 124.473 119.800 0.243 0.000 2.345 87 Q HA 0.793 5.133 4.340 0.000 0.000 0.275 87 Q C -1.924 174.202 176.000 0.209 0.000 1.063 87 Q CA -0.912 55.002 55.803 0.186 0.000 0.819 87 Q CB 3.105 31.909 28.738 0.110 0.000 1.356 87 Q HN 0.492 nan 8.270 nan 0.000 0.418 88 L N 1.436 122.761 121.223 0.172 0.000 2.362 88 L HA 0.548 4.889 4.340 0.000 0.000 0.271 88 L C -0.693 176.245 176.870 0.114 0.000 1.002 88 L CA -0.311 54.633 54.840 0.173 0.000 0.818 88 L CB 2.119 44.298 42.059 0.200 0.000 1.298 88 L HN 0.604 nan 8.230 nan 0.000 0.420 89 Q N 2.477 122.347 119.800 0.116 0.000 2.271 89 Q HA 0.595 4.935 4.340 0.000 0.000 0.268 89 Q C -1.886 174.169 176.000 0.092 0.000 1.021 89 Q CA -0.519 55.336 55.803 0.087 0.000 0.802 89 Q CB 1.888 30.669 28.738 0.072 0.000 1.282 89 Q HN 0.585 nan 8.270 nan 0.000 0.431 90 L N 5.556 126.830 121.223 0.084 0.000 2.289 90 L HA 0.536 4.876 4.340 0.000 0.000 0.285 90 L C -2.109 174.803 176.870 0.070 0.000 1.049 90 L CA -1.922 52.972 54.840 0.089 0.000 0.804 90 L CB 1.101 43.220 42.059 0.099 0.000 1.195 90 L HN 0.498 nan 8.230 nan 0.000 0.428 91 P HA 0.014 nan 4.420 nan 0.000 0.270 91 P C -0.296 177.032 177.300 0.046 0.000 1.227 91 P CA -0.126 63.006 63.100 0.052 0.000 0.788 91 P CB 0.581 32.311 31.700 0.051 0.000 0.926 92 D N -0.538 119.883 120.400 0.035 0.000 2.310 92 D HA -0.116 4.524 4.640 0.000 0.000 0.212 92 D C 0.793 177.110 176.300 0.028 0.000 0.965 92 D CA 0.820 54.837 54.000 0.029 0.000 0.879 92 D CB -0.542 40.271 40.800 0.022 0.000 0.921 92 D HN 0.417 nan 8.370 nan 0.000 0.510 93 N N 1.055 119.774 118.700 0.032 0.000 2.575 93 N HA -0.021 4.720 4.740 0.000 0.000 0.275 93 N C -0.598 174.935 175.510 0.039 0.000 1.202 93 N CA 0.157 53.225 53.050 0.030 0.000 0.945 93 N CB 0.333 38.837 38.487 0.028 0.000 1.247 93 N HN 0.023 nan 8.380 nan 0.000 0.510 94 E N 0.431 120.657 120.200 0.043 0.000 2.199 94 E HA 0.079 4.429 4.350 0.000 0.000 0.269 94 E C 0.438 177.060 176.600 0.036 0.000 0.899 94 E CA -0.622 55.811 56.400 0.056 0.000 0.772 94 E CB 3.010 32.759 29.700 0.082 0.000 1.155 94 E HN -0.009 nan 8.360 nan 0.000 0.408 95 V N 1.444 121.371 119.914 0.021 0.000 3.235 95 V HA 0.183 4.303 4.120 0.000 0.000 0.259 95 V C 0.659 176.735 176.094 -0.030 0.000 1.133 95 V CA 1.006 63.298 62.300 -0.013 0.000 1.128 95 V CB -0.089 31.712 31.823 -0.037 0.000 0.757 95 V HN 0.643 nan 8.190 nan 0.000 0.469 96 A N 0.591 123.411 122.820 0.000 0.000 2.425 96 A HA 0.556 4.876 4.320 0.000 0.000 0.242 96 A C -0.030 177.584 177.584 0.050 0.000 1.077 96 A CA 0.024 52.067 52.037 0.010 0.000 0.781 96 A CB 0.231 19.334 19.000 0.172 0.000 1.020 96 A HN 0.729 nan 8.150 nan 0.000 0.494 97 Q N 0.221 120.050 119.800 0.049 0.000 2.421 97 Q HA 0.526 4.866 4.340 0.000 0.000 0.280 97 Q C -1.189 174.870 176.000 0.098 0.000 1.085 97 Q CA -0.654 55.188 55.803 0.064 0.000 0.807 97 Q CB 2.349 31.107 28.738 0.033 0.000 1.405 97 Q HN 0.718 nan 8.270 nan 0.000 0.419 98 I N 1.016 121.651 120.570 0.109 0.000 2.416 98 I HA 0.030 4.200 4.170 0.000 0.000 0.288 98 I C 0.804 176.993 176.117 0.120 0.000 1.051 98 I CA 0.413 61.799 61.300 0.143 0.000 1.375 98 I CB 1.236 39.338 38.000 0.170 0.000 1.407 98 I HN 0.695 nan 8.210 nan 0.000 0.516 99 S N 3.413 119.164 115.700 0.085 0.000 2.665 99 S HA 0.130 4.600 4.470 0.000 0.000 0.240 99 S C 0.092 174.608 174.600 -0.140 0.000 1.081 99 S CA 0.178 58.386 58.200 0.014 0.000 0.887 99 S CB 0.313 63.535 63.200 0.036 0.000 0.805 99 S HN 0.777 nan 8.310 nan 0.000 0.486 100 D N -1.198 119.066 120.400 -0.225 0.000 2.639 100 D HA 0.502 5.142 4.640 0.000 0.000 0.271 100 D C -1.889 174.123 176.300 -0.480 0.000 1.254 100 D CA -0.358 53.285 54.000 -0.596 0.000 0.810 100 D CB 1.761 42.410 40.800 -0.252 0.000 1.351 100 D HN 0.319 nan 8.370 nan 0.000 0.427 101 Y N -1.145 119.279 120.300 0.207 0.000 2.641 101 Y HA 0.655 5.205 4.550 0.000 0.000 0.333 101 Y C -1.711 174.460 175.900 0.452 0.000 1.174 101 Y CA -1.234 57.068 58.100 0.336 0.000 1.057 101 Y CB 1.324 39.907 38.460 0.205 0.000 1.322 101 Y HN 0.350 nan 8.280 nan 0.000 0.457 102 Y N 2.544 123.208 120.300 0.606 0.000 2.521 102 Y HA 0.577 5.127 4.550 0.001 0.000 0.332 102 Y C -2.985 173.152 175.900 0.394 0.000 1.121 102 Y CA -2.172 56.189 58.100 0.435 0.000 1.037 102 Y CB 2.881 41.477 38.460 0.228 0.000 1.330 102 Y HN 0.488 nan 8.280 nan 0.000 0.452 103 P HA 0.371 nan 4.420 nan 0.000 0.275 103 P C -1.104 176.166 177.300 -0.050 0.000 1.266 103 P CA -0.104 62.566 63.100 -0.717 0.000 0.793 103 P CB 1.582 33.027 31.700 -0.425 0.000 1.074 104 R N -0.516 119.878 120.500 -0.177 0.000 3.018 104 R HA 0.450 4.790 4.340 0.000 0.000 0.243 104 R C -0.093 176.207 176.300 0.000 0.000 1.315 104 R CA -1.030 55.084 56.100 0.023 0.000 1.039 104 R CB 0.406 30.771 30.300 0.109 0.000 1.315 104 R HN 0.395 nan 8.270 nan 0.000 0.492 105 N N 1.183 119.887 118.700 0.007 0.000 2.488 105 N HA 0.101 4.841 4.740 0.000 0.000 0.274 105 N C -0.558 174.968 175.510 0.027 0.000 1.111 105 N CA 0.009 53.065 53.050 0.009 0.000 0.974 105 N CB 1.489 39.972 38.487 -0.007 0.000 1.089 105 N HN 0.525 nan 8.380 nan 0.000 0.465 106 S N 1.204 116.924 115.700 0.033 0.000 2.593 106 S HA 0.543 5.013 4.470 0.000 0.000 0.297 106 S C 0.174 174.797 174.600 0.039 0.000 1.112 106 S CA -0.918 57.309 58.200 0.043 0.000 1.043 106 S CB 0.897 64.128 63.200 0.052 0.000 1.054 106 S HN 0.390 nan 8.310 nan 0.000 0.516 107 I N 3.127 123.720 120.570 0.039 0.000 2.363 107 I HA 0.152 4.322 4.170 0.000 0.000 0.292 107 I C 0.041 176.181 176.117 0.038 0.000 1.075 107 I CA -0.374 60.946 61.300 0.032 0.000 1.333 107 I CB 0.125 38.142 38.000 0.029 0.000 1.415 107 I HN 0.620 nan 8.210 nan 0.000 0.502 108 D N 4.902 125.325 120.400 0.038 0.000 2.357 108 D HA 0.265 4.905 4.640 0.000 0.000 0.242 108 D C 0.468 176.794 176.300 0.044 0.000 1.153 108 D CA 0.205 54.235 54.000 0.049 0.000 0.918 108 D CB 1.326 42.158 40.800 0.054 0.000 1.181 108 D HN 0.569 nan 8.370 nan 0.000 0.435 109 T N -2.901 111.690 114.554 0.062 0.000 2.864 109 T HA 0.718 5.068 4.350 0.000 0.000 0.289 109 T C -0.614 174.142 174.700 0.093 0.000 1.082 109 T CA -0.994 61.142 62.100 0.060 0.000 1.009 109 T CB 2.645 71.548 68.868 0.058 0.000 1.234 109 T HN 0.543 nan 8.240 nan 0.000 0.526 110 K N -0.018 120.440 120.400 0.096 0.000 2.536 110 K HA 0.618 4.939 4.320 0.000 0.000 0.269 110 K C -1.457 175.242 176.600 0.164 0.000 0.965 110 K CA -0.978 55.401 56.287 0.153 0.000 0.860 110 K CB 2.262 34.814 32.500 0.087 0.000 1.423 110 K HN 0.711 nan 8.250 nan 0.000 0.438 111 E N 0.836 121.173 120.200 0.229 0.000 2.195 111 E HA 0.289 4.639 4.350 0.000 0.000 0.271 111 E C -1.796 175.001 176.600 0.329 0.000 0.923 111 E CA -0.900 55.625 56.400 0.208 0.000 0.790 111 E CB 1.829 31.664 29.700 0.224 0.000 1.155 111 E HN 0.453 nan 8.360 nan 0.000 0.402 112 Y N 2.207 122.547 120.300 0.066 0.000 2.442 112 Y HA 0.424 4.975 4.550 0.000 0.000 0.344 112 Y C -1.636 174.296 175.900 0.053 0.000 0.976 112 Y CA -0.953 57.251 58.100 0.174 0.000 1.040 112 Y CB 0.947 39.471 38.460 0.107 0.000 1.228 112 Y HN 0.388 nan 8.280 nan 0.000 0.451 113 F N 2.840 122.585 119.950 -0.341 0.000 2.467 113 F HA 0.563 5.090 4.527 0.000 0.000 0.336 113 F C -0.156 175.515 175.800 -0.216 0.000 1.123 113 F CA -0.852 57.044 58.000 -0.174 0.000 0.964 113 F CB 2.178 41.087 39.000 -0.152 0.000 1.136 113 F HN 0.278 nan 8.300 nan 0.000 0.447 114 S N 1.566 117.363 115.700 0.162 0.000 2.530 114 S HA 0.676 5.146 4.470 0.000 0.000 0.322 114 S C -0.558 174.121 174.600 0.132 0.000 1.085 114 S CA -0.589 57.719 58.200 0.180 0.000 1.096 114 S CB 1.351 64.704 63.200 0.255 0.000 0.988 114 S HN 0.551 nan 8.310 nan 0.000 0.466 115 T N 3.627 118.245 114.554 0.107 0.000 2.841 115 T HA 0.534 4.884 4.350 0.000 0.000 0.285 115 T C -1.153 173.589 174.700 0.069 0.000 0.991 115 T CA -0.475 61.671 62.100 0.077 0.000 0.966 115 T CB 1.168 70.067 68.868 0.052 0.000 0.962 115 T HN 0.393 nan 8.240 nan 0.000 0.438 116 L N 4.049 125.311 121.223 0.065 0.000 2.343 116 L HA 0.754 5.094 4.340 0.000 0.000 0.278 116 L C -0.590 176.313 176.870 0.055 0.000 0.996 116 L CA -0.029 54.860 54.840 0.082 0.000 0.831 116 L CB 1.341 43.468 42.059 0.114 0.000 1.232 116 L HN 0.739 nan 8.230 nan 0.000 0.413 117 T N 2.820 117.399 114.554 0.040 0.000 2.886 117 T HA 0.747 5.098 4.350 0.000 0.000 0.292 117 T C -0.939 173.762 174.700 0.001 0.000 1.012 117 T CA -0.500 61.564 62.100 -0.060 0.000 0.982 117 T CB 1.318 70.141 68.868 -0.076 0.000 1.018 117 T HN 0.590 nan 8.240 nan 0.000 0.451 118 Y N -0.606 119.627 120.300 -0.111 0.000 2.597 118 Y HA 0.906 5.457 4.550 0.001 0.000 0.340 118 Y C -0.277 175.431 175.900 -0.319 0.000 1.097 118 Y CA -1.209 56.783 58.100 -0.179 0.000 1.037 118 Y CB 1.335 39.696 38.460 -0.165 0.000 1.305 118 Y HN 1.081 nan 8.280 nan 0.000 0.463 119 G N 0.701 109.346 108.800 -0.259 0.000 2.606 119 G HA2 0.653 4.613 3.960 0.000 0.000 0.300 119 G HA3 0.653 4.613 3.960 0.000 0.000 0.300 119 G C -2.365 172.143 174.900 -0.653 0.000 1.360 119 G CA -1.039 43.731 45.100 -0.550 0.000 0.783 119 G HN 0.525 nan 8.290 nan 0.000 0.484 120 F N 0.053 120.047 119.950 0.073 0.000 2.650 120 F HA 0.711 5.239 4.527 0.001 0.000 0.320 120 F C -0.187 175.633 175.800 0.033 0.000 1.091 120 F CA -1.277 56.756 58.000 0.055 0.000 0.962 120 F CB 2.485 41.518 39.000 0.056 0.000 1.363 120 F HN 0.573 nan 8.300 nan 0.000 0.482 121 N N -0.262 118.576 118.700 0.230 0.000 2.554 121 N HA 0.395 5.135 4.740 0.000 0.000 0.271 121 N C -0.870 174.696 175.510 0.093 0.000 1.081 121 N CA -0.500 52.625 53.050 0.125 0.000 0.994 121 N CB 1.361 39.896 38.487 0.079 0.000 1.641 121 N HN 0.833 nan 8.380 nan 0.000 0.511 122 G N 0.741 109.582 108.800 0.070 0.000 2.535 122 G HA2 0.462 4.423 3.960 0.000 0.000 0.282 122 G HA3 0.462 4.423 3.960 0.000 0.000 0.282 122 G C -0.526 174.395 174.900 0.035 0.000 1.350 122 G CA -0.269 44.858 45.100 0.046 0.000 1.039 122 G HN 0.885 nan 8.290 nan 0.000 0.509 123 N N -2.723 115.992 118.700 0.025 0.000 3.993 123 N HA 0.347 5.087 4.740 0.000 0.000 0.204 123 N C -1.626 173.893 175.510 0.015 0.000 1.071 123 N CA -0.362 52.700 53.050 0.020 0.000 1.076 123 N CB 1.429 39.929 38.487 0.022 0.000 1.644 123 N HN 0.473 nan 8.380 nan 0.000 0.650 124 V N 1.547 121.468 119.914 0.012 0.000 3.012 124 V HA 0.742 4.862 4.120 0.000 0.000 0.307 124 V C -0.305 175.794 176.094 0.008 0.000 1.166 124 V CA -0.424 61.882 62.300 0.009 0.000 0.974 124 V CB 2.012 33.840 31.823 0.008 0.000 1.040 124 V HN 0.849 nan 8.190 nan 0.000 0.428 125 T N 0.512 115.070 114.554 0.007 0.000 2.645 125 T HA 0.958 5.309 4.350 0.000 0.000 0.273 125 T C -0.169 174.534 174.700 0.005 0.000 0.960 125 T CA -0.461 61.643 62.100 0.006 0.000 1.051 125 T CB 2.033 70.905 68.868 0.007 0.000 1.366 125 T HN 1.474 nan 8.240 nan 0.000 0.536 126 G N 1.181 109.983 108.800 0.005 0.000 2.270 126 G HA2 0.465 4.425 3.960 0.000 0.000 0.295 126 G HA3 0.465 4.425 3.960 0.000 0.000 0.295 126 G C -2.140 172.762 174.900 0.004 0.000 1.732 126 G CA -0.850 44.252 45.100 0.004 0.000 0.909 126 G HN 0.855 nan 8.290 nan 0.000 0.730 127 D N -0.037 120.365 120.400 0.003 0.000 2.392 127 D HA 0.505 5.145 4.640 0.000 0.000 0.246 127 D C 0.534 176.836 176.300 0.003 0.000 1.013 127 D CA -0.732 53.270 54.000 0.003 0.000 0.993 127 D CB 1.077 41.879 40.800 0.003 0.000 1.219 127 D HN 0.330 nan 8.370 nan 0.000 0.538 128 D N -1.013 119.389 120.400 0.003 0.000 2.813 128 D HA -0.035 4.605 4.640 0.000 0.000 0.248 128 D C 0.768 177.069 176.300 0.002 0.000 1.254 128 D CA 0.221 54.222 54.000 0.002 0.000 0.921 128 D CB -0.754 40.047 40.800 0.002 0.000 1.118 128 D HN 0.491 nan 8.370 nan 0.000 0.450 129 T N -5.535 109.020 114.554 0.002 0.000 3.467 129 T HA 0.414 4.765 4.350 0.000 0.000 0.258 129 T C 1.465 176.166 174.700 0.002 0.000 0.999 129 T CA 0.380 62.481 62.100 0.002 0.000 1.148 129 T CB 0.604 69.473 68.868 0.002 0.000 1.186 129 T HN 0.299 nan 8.240 nan 0.000 0.401 130 G N 0.940 109.742 108.800 0.002 0.000 4.226 130 G HA2 0.101 4.062 3.960 0.000 0.000 0.220 130 G HA3 0.101 4.062 3.960 0.000 0.000 0.220 130 G C -0.163 174.738 174.900 0.002 0.000 0.817 130 G CA -0.035 45.067 45.100 0.002 0.000 0.879 130 G HN 0.710 nan 8.290 nan 0.000 0.669 131 K N 1.211 121.612 120.400 0.002 0.000 2.326 131 K HA 0.517 4.837 4.320 0.000 0.000 0.275 131 K C -0.400 176.202 176.600 0.003 0.000 1.018 131 K CA -0.240 56.048 56.287 0.003 0.000 0.962 131 K CB 0.408 32.909 32.500 0.003 0.000 0.953 131 K HN -0.050 nan 8.250 nan 0.000 0.475 132 I N 3.490 124.062 120.570 0.003 0.000 2.406 132 I HA 0.273 4.443 4.170 0.000 0.000 0.290 132 I C 0.592 176.712 176.117 0.004 0.000 0.999 132 I CA -0.413 60.889 61.300 0.004 0.000 1.124 132 I CB 1.014 39.016 38.000 0.003 0.000 1.289 132 I HN 0.821 nan 8.210 nan 0.000 0.441 133 G N 3.517 112.320 108.800 0.005 0.000 2.425 133 G HA2 0.700 4.660 3.960 0.000 0.000 0.302 133 G HA3 0.700 4.660 3.960 0.000 0.000 0.302 133 G C -0.386 174.518 174.900 0.007 0.000 1.159 133 G CA -0.603 44.501 45.100 0.006 0.000 0.865 133 G HN 0.839 nan 8.290 nan 0.000 0.515 134 G N -0.394 108.411 108.800 0.008 0.000 2.728 134 G HA2 0.553 4.513 3.960 0.000 0.000 0.294 134 G HA3 0.553 4.513 3.960 0.000 0.000 0.294 134 G C -1.920 172.987 174.900 0.010 0.000 1.398 134 G CA -0.414 44.691 45.100 0.008 0.000 1.183 134 G HN 0.807 nan 8.290 nan 0.000 0.578 135 L N 2.050 123.282 121.223 0.014 0.000 2.371 135 L HA 0.882 5.222 4.340 0.000 0.000 0.262 135 L C -1.053 175.831 176.870 0.023 0.000 1.006 135 L CA -1.122 53.729 54.840 0.018 0.000 0.818 135 L CB 2.060 44.131 42.059 0.020 0.000 1.354 135 L HN 0.499 nan 8.230 nan 0.000 0.415 136 I N 3.326 123.912 120.570 0.026 0.000 2.534 136 I HA 0.620 4.790 4.170 0.000 0.000 0.286 136 I C -0.162 175.984 176.117 0.049 0.000 1.094 136 I CA -0.399 60.921 61.300 0.033 0.000 1.055 136 I CB 1.876 39.884 38.000 0.013 0.000 1.225 136 I HN 0.733 nan 8.210 nan 0.000 0.435 137 G N 3.861 112.709 108.800 0.080 0.000 2.630 137 G HA2 0.914 4.874 3.960 0.000 0.000 0.296 137 G HA3 0.914 4.874 3.960 0.000 0.000 0.296 137 G C -1.556 173.453 174.900 0.180 0.000 1.285 137 G CA -0.591 44.569 45.100 0.100 0.000 0.958 137 G HN 0.735 nan 8.290 nan 0.000 0.479 138 A N 0.033 122.961 122.820 0.179 0.000 2.532 138 A HA 0.932 5.252 4.320 0.000 0.000 0.290 138 A C -0.986 176.676 177.584 0.132 0.000 1.143 138 A CA -0.735 51.459 52.037 0.262 0.000 0.728 138 A CB 2.052 21.242 19.000 0.317 0.000 1.317 138 A HN 1.654 nan 8.150 nan 0.000 0.414 139 N N -1.491 117.265 118.700 0.092 0.000 2.846 139 N HA 0.482 5.222 4.740 0.000 0.000 0.248 139 N C -1.738 173.805 175.510 0.054 0.000 1.097 139 N CA -0.512 52.571 53.050 0.054 0.000 1.013 139 N CB 1.188 39.694 38.487 0.032 0.000 1.686 139 N HN 0.487 nan 8.380 nan 0.000 0.520 140 V N 0.201 120.151 119.914 0.059 0.000 2.815 140 V HA 0.893 5.014 4.120 0.000 0.000 0.314 140 V C -0.481 175.649 176.094 0.061 0.000 1.064 140 V CA -0.609 61.739 62.300 0.080 0.000 0.952 140 V CB 1.855 33.711 31.823 0.055 0.000 1.020 140 V HN 0.879 nan 8.190 nan 0.000 0.439 141 S N 2.987 118.730 115.700 0.071 0.000 2.546 141 S HA 0.755 5.225 4.470 0.000 0.000 0.272 141 S C -1.504 173.131 174.600 0.057 0.000 1.140 141 S CA -0.447 57.782 58.200 0.048 0.000 0.920 141 S CB 1.092 64.307 63.200 0.025 0.000 1.083 141 S HN 0.541 nan 8.310 nan 0.000 0.476 142 I N 3.225 123.827 120.570 0.054 0.000 2.499 142 I HA 0.650 4.820 4.170 0.000 0.000 0.288 142 I C 0.264 176.423 176.117 0.069 0.000 1.048 142 I CA -0.571 60.768 61.300 0.066 0.000 1.062 142 I CB 2.181 40.223 38.000 0.070 0.000 1.238 142 I HN 0.766 nan 8.210 nan 0.000 0.426 143 G N 4.658 113.502 108.800 0.073 0.000 2.667 143 G HA2 0.580 4.540 3.960 0.000 0.000 0.298 143 G HA3 0.580 4.540 3.960 0.000 0.000 0.298 143 G C -1.714 173.242 174.900 0.093 0.000 1.377 143 G CA -0.340 44.798 45.100 0.064 0.000 0.964 143 G HN 0.704 nan 8.290 nan 0.000 0.493 144 H N -0.509 118.528 119.070 -0.055 0.000 2.679 144 H HA 0.742 5.298 4.556 0.000 0.000 0.360 144 H C -1.588 173.604 175.328 -0.228 0.000 1.105 144 H CA -0.721 55.230 56.048 -0.162 0.000 1.196 144 H CB 2.165 31.867 29.762 -0.099 0.000 1.636 144 H HN 0.306 nan 8.280 nan 0.000 0.531 145 T N 4.691 118.973 114.554 -0.453 0.000 2.841 145 T HA 0.308 4.659 4.350 0.000 0.000 0.285 145 T C -0.527 174.014 174.700 -0.266 0.000 0.991 145 T CA -0.667 61.167 62.100 -0.444 0.000 0.966 145 T CB 1.346 69.904 68.868 -0.517 0.000 0.962 145 T HN 0.515 nan 8.240 nan 0.000 0.438 146 L N 3.754 124.890 121.223 -0.146 0.000 2.296 146 L HA 0.704 5.045 4.340 0.000 0.000 0.286 146 L C -0.414 176.569 176.870 0.189 0.000 1.023 146 L CA -0.267 54.650 54.840 0.128 0.000 0.812 146 L CB 0.901 43.081 42.059 0.202 0.000 1.223 146 L HN 0.512 nan 8.230 nan 0.000 0.421 147 K N 4.849 125.434 120.400 0.307 0.000 2.507 147 K HA 0.542 4.862 4.320 0.000 0.000 0.252 147 K C -1.993 174.823 176.600 0.361 0.000 0.943 147 K CA -0.604 55.838 56.287 0.258 0.000 0.808 147 K CB 1.273 33.903 32.500 0.216 0.000 1.142 147 K HN 0.654 nan 8.250 nan 0.000 0.426 148 Y N -0.352 119.984 120.300 0.060 0.000 2.625 148 Y HA 0.545 5.095 4.550 0.000 0.000 0.338 148 Y C -1.471 174.447 175.900 0.031 0.000 1.123 148 Y CA -1.322 56.811 58.100 0.055 0.000 1.046 148 Y CB 0.620 39.114 38.460 0.057 0.000 1.299 148 Y HN 0.066 nan 8.280 nan 0.000 0.464 149 V N 2.361 122.296 119.914 0.036 0.000 2.567 149 V HA 0.424 4.544 4.120 0.000 0.000 0.289 149 V C -0.655 175.424 176.094 -0.025 0.000 1.049 149 V CA -0.578 61.694 62.300 -0.047 0.000 0.969 149 V CB 1.383 33.216 31.823 0.018 0.000 0.995 149 V HN 0.808 nan 8.190 nan 0.000 0.471 150 Q N 5.077 124.825 119.800 -0.086 0.000 2.337 150 Q HA 0.396 4.736 4.340 0.000 0.000 0.264 150 Q C -2.538 173.439 176.000 -0.038 0.000 1.007 150 Q CA -1.487 54.289 55.803 -0.044 0.000 0.727 150 Q CB 2.450 31.128 28.738 -0.100 0.000 1.256 150 Q HN 0.591 nan 8.270 nan 0.000 0.467 151 P HA 0.109 nan 4.420 nan 0.000 0.277 151 P C -0.316 176.961 177.300 -0.039 0.000 1.240 151 P CA -0.278 62.828 63.100 0.011 0.000 0.798 151 P CB 1.316 33.048 31.700 0.053 0.000 0.979 152 D N 0.174 120.571 120.400 -0.006 0.000 2.123 152 D HA -0.053 4.588 4.640 0.000 0.000 0.196 152 D C 0.289 176.400 176.300 -0.316 0.000 0.992 152 D CA 1.608 55.530 54.000 -0.130 0.000 0.833 152 D CB -0.205 40.667 40.800 0.120 0.000 0.954 152 D HN 0.324 nan 8.370 nan 0.000 0.455 153 F N -0.449 119.439 119.950 -0.104 0.000 2.577 153 F HA 0.405 4.932 4.527 0.001 0.000 0.318 153 F C 0.224 176.009 175.800 -0.024 0.000 1.065 153 F CA -0.999 56.969 58.000 -0.053 0.000 0.929 153 F CB 1.728 40.745 39.000 0.029 0.000 1.237 153 F HN -0.550 nan 8.300 nan 0.000 0.468 154 K N 0.709 121.222 120.400 0.189 0.000 2.221 154 K HA 0.576 4.897 4.320 0.000 0.000 0.258 154 K C -1.071 175.603 176.600 0.124 0.000 0.944 154 K CA -0.817 55.542 56.287 0.121 0.000 0.823 154 K CB 1.864 34.411 32.500 0.078 0.000 1.113 154 K HN 0.492 nan 8.250 nan 0.000 0.431 155 T N 3.527 118.141 114.554 0.100 0.000 2.743 155 T HA 0.431 4.782 4.350 0.000 0.000 0.292 155 T C -0.044 174.710 174.700 0.090 0.000 0.972 155 T CA -0.449 61.711 62.100 0.100 0.000 0.967 155 T CB 0.034 68.980 68.868 0.130 0.000 0.926 155 T HN 0.331 nan 8.240 nan 0.000 0.459 156 I N 3.513 124.132 120.570 0.081 0.000 2.509 156 I HA 0.414 4.584 4.170 0.000 0.000 0.293 156 I C -0.640 175.462 176.117 -0.026 0.000 1.020 156 I CA -1.236 60.084 61.300 0.033 0.000 1.088 156 I CB 2.107 40.112 38.000 0.009 0.000 1.267 156 I HN 0.374 nan 8.210 nan 0.000 0.430 157 L N 6.512 127.659 121.223 -0.127 0.000 2.260 157 L HA 0.355 4.696 4.340 0.000 0.000 0.289 157 L C -0.017 176.612 176.870 -0.402 0.000 1.057 157 L CA 0.239 54.805 54.840 -0.458 0.000 0.811 157 L CB 0.437 42.249 42.059 -0.412 0.000 1.184 157 L HN 0.490 nan 8.230 nan 0.000 0.429 158 E N 3.206 123.123 120.200 -0.471 0.000 2.313 158 E HA 0.159 4.509 4.350 0.000 0.000 0.276 158 E C -0.080 176.301 176.600 -0.365 0.000 1.031 158 E CA -0.501 55.705 56.400 -0.324 0.000 0.857 158 E CB 0.678 30.226 29.700 -0.254 0.000 1.040 158 E HN 0.664 nan 8.360 nan 0.000 0.408 159 S N 4.740 120.291 115.700 -0.248 0.000 3.631 159 S HA -0.038 4.433 4.470 0.000 0.000 0.431 159 S C -1.656 172.787 174.600 -0.261 0.000 1.132 159 S CA -0.427 57.641 58.200 -0.220 0.000 1.188 159 S CB -0.642 62.477 63.200 -0.134 0.000 0.805 159 S HN 0.396 nan 8.310 nan 0.000 0.526 160 P HA 0.468 nan 4.420 nan 0.000 0.283 160 P C -0.162 177.050 177.300 -0.146 0.000 1.271 160 P CA -0.563 62.343 63.100 -0.325 0.000 0.841 160 P CB 1.416 32.742 31.700 -0.622 0.000 1.122 161 T N -3.185 111.319 114.554 -0.083 0.000 2.724 161 T HA 0.315 4.666 4.350 0.000 0.000 0.274 161 T C 0.633 175.349 174.700 0.027 0.000 0.984 161 T CA -0.450 61.639 62.100 -0.019 0.000 1.024 161 T CB 0.432 69.288 68.868 -0.019 0.000 1.320 161 T HN 0.410 nan 8.240 nan 0.000 0.555 162 D N -0.620 119.802 120.400 0.037 0.000 2.328 162 D HA 0.105 4.745 4.640 0.000 0.000 0.226 162 D C 0.873 177.206 176.300 0.055 0.000 1.066 162 D CA 0.031 54.065 54.000 0.057 0.000 0.861 162 D CB 0.108 40.934 40.800 0.043 0.000 0.912 162 D HN 0.355 nan 8.370 nan 0.000 0.521 163 K N -0.021 120.403 120.400 0.040 0.000 2.502 163 K HA 0.140 4.460 4.320 0.000 0.000 0.211 163 K C 0.487 177.110 176.600 0.038 0.000 1.259 163 K CA 0.196 56.510 56.287 0.044 0.000 0.983 163 K CB 1.503 34.024 32.500 0.034 0.000 1.054 163 K HN 0.393 nan 8.250 nan 0.000 0.572 164 K N -0.263 120.143 120.400 0.009 0.000 2.502 164 K HA 0.601 4.921 4.320 0.000 0.000 0.257 164 K C -1.317 175.230 176.600 -0.089 0.000 0.938 164 K CA -0.822 55.456 56.287 -0.016 0.000 0.819 164 K CB 2.695 35.183 32.500 -0.021 0.000 1.333 164 K HN -0.187 nan 8.250 nan 0.000 0.434 165 V N 0.563 120.402 119.914 -0.126 0.000 3.087 165 V HA 0.888 5.008 4.120 0.000 0.000 0.306 165 V C -1.279 174.610 176.094 -0.342 0.000 1.187 165 V CA 0.190 62.291 62.300 -0.332 0.000 0.999 165 V CB 2.142 33.747 31.823 -0.362 0.000 1.049 165 V HN 1.148 nan 8.190 nan 0.000 0.431 166 G N 3.657 112.100 108.800 -0.595 0.000 2.646 166 G HA2 0.612 4.572 3.960 0.000 0.000 0.291 166 G HA3 0.612 4.572 3.960 0.000 0.000 0.291 166 G C -2.115 172.417 174.900 -0.613 0.000 1.445 166 G CA -0.531 44.336 45.100 -0.387 0.000 0.814 166 G HN 0.700 nan 8.290 nan 0.000 0.495 167 W N 0.421 121.557 121.300 -0.273 0.000 2.950 167 W HA 0.590 5.251 4.660 0.000 0.000 0.340 167 W C -0.456 175.954 176.519 -0.182 0.000 1.139 167 W CA -0.841 56.269 57.345 -0.392 0.000 1.188 167 W CB 2.771 31.619 29.460 -1.019 0.000 1.426 167 W HN 0.701 nan 8.180 nan 0.000 0.531 168 K N 0.231 120.691 120.400 0.100 0.000 2.482 168 K HA 0.644 4.964 4.320 0.000 0.000 0.251 168 K C -1.618 175.049 176.600 0.113 0.000 0.936 168 K CA -0.800 55.556 56.287 0.115 0.000 0.791 168 K CB 2.055 34.598 32.500 0.071 0.000 1.213 168 K HN 0.143 nan 8.250 nan 0.000 0.428 169 V N 4.682 124.667 119.914 0.120 0.000 2.293 169 V HA 0.264 4.384 4.120 0.000 0.000 0.275 169 V C -0.229 176.054 176.094 0.316 0.000 1.021 169 V CA -0.772 61.573 62.300 0.076 0.000 0.815 169 V CB 0.126 31.709 31.823 -0.401 0.000 1.025 169 V HN 0.793 nan 8.190 nan 0.000 0.448 170 I N 1.791 122.547 120.570 0.310 0.000 2.488 170 I HA 0.610 4.780 4.170 0.000 0.000 0.299 170 I C -0.375 175.930 176.117 0.313 0.000 0.984 170 I CA -0.599 60.897 61.300 0.327 0.000 1.250 170 I CB 0.790 38.894 38.000 0.173 0.000 1.389 170 I HN 0.413 nan 8.210 nan 0.000 0.488 171 F N 5.169 125.140 119.950 0.035 0.000 2.578 171 F HA 0.184 4.711 4.527 0.000 0.000 0.376 171 F C 1.019 176.717 175.800 -0.171 0.000 1.085 171 F CA 0.462 58.196 58.000 -0.443 0.000 1.260 171 F CB 0.415 39.372 39.000 -0.072 0.000 1.095 171 F HN 0.831 nan 8.300 nan 0.000 0.573 172 N N 2.997 121.176 118.700 -0.868 0.000 2.426 172 N HA 0.122 4.862 4.740 0.000 0.000 0.205 172 N C -1.122 174.136 175.510 -0.420 0.000 1.040 172 N CA 0.975 53.773 53.050 -0.420 0.000 0.990 172 N CB 0.062 38.368 38.487 -0.301 0.000 1.215 172 N HN 0.795 nan 8.380 nan 0.000 0.491 173 N N -1.148 117.146 118.700 -0.677 0.000 3.046 173 N HA 0.309 5.049 4.740 0.000 0.000 0.243 173 N C -1.630 173.684 175.510 -0.327 0.000 1.452 173 N CA -0.692 52.190 53.050 -0.280 0.000 0.882 173 N CB 1.491 39.942 38.487 -0.061 0.000 1.425 173 N HN 0.228 nan 8.380 nan 0.000 0.517 174 M N 0.448 120.050 119.600 0.003 0.000 2.520 174 M HA 0.525 5.005 4.480 0.000 0.000 0.283 174 M C -1.772 174.594 176.300 0.111 0.000 1.237 174 M CA -0.893 54.441 55.300 0.057 0.000 0.885 174 M CB 2.226 34.962 32.600 0.227 0.000 1.727 174 M HN 0.395 nan 8.290 nan 0.000 0.468 175 V N 3.569 123.538 119.914 0.093 0.000 2.461 175 V HA 0.294 4.414 4.120 0.000 0.000 0.275 175 V C -0.118 176.086 176.094 0.185 0.000 1.047 175 V CA -0.514 61.855 62.300 0.115 0.000 0.955 175 V CB 0.976 32.834 31.823 0.058 0.000 0.988 175 V HN 0.738 nan 8.190 nan 0.000 0.471 176 N N 4.579 123.452 118.700 0.289 0.000 2.501 176 N HA 0.205 4.945 4.740 0.000 0.000 0.245 176 N C -0.124 175.560 175.510 0.291 0.000 0.974 176 N CA -0.317 52.885 53.050 0.254 0.000 0.941 176 N CB 0.800 39.403 38.487 0.193 0.000 1.122 176 N HN 0.761 nan 8.380 nan 0.000 0.507 177 Q N 2.787 122.716 119.800 0.215 0.000 2.448 177 Q HA -0.285 4.055 4.340 0.000 0.000 0.356 177 Q C -0.475 175.709 176.000 0.308 0.000 1.430 177 Q CA 0.757 56.701 55.803 0.235 0.000 1.011 177 Q CB -1.626 27.255 28.738 0.238 0.000 1.203 177 Q HN 0.828 nan 8.270 nan 0.000 0.351 178 N N -2.290 116.498 118.700 0.147 0.000 2.708 178 N HA -0.230 4.511 4.740 0.000 0.000 0.251 178 N C -0.637 174.818 175.510 -0.092 0.000 1.123 178 N CA 1.007 54.049 53.050 -0.014 0.000 0.739 178 N CB -0.334 38.076 38.487 -0.128 0.000 1.113 178 N HN 0.560 nan 8.380 nan 0.000 0.561 179 W N -0.229 121.086 121.300 0.024 0.000 2.929 179 W HA 0.532 5.192 4.660 0.000 0.000 0.345 179 W C 1.083 177.557 176.519 -0.075 0.000 1.151 179 W CA 0.815 58.164 57.345 0.006 0.000 1.111 179 W CB 1.422 30.939 29.460 0.095 0.000 1.449 179 W HN 0.146 nan 8.180 nan 0.000 0.572 180 G N 1.609 110.404 108.800 -0.009 0.000 2.554 180 G HA2 -0.218 3.743 3.960 0.000 0.000 0.253 180 G HA3 -0.218 3.743 3.960 0.000 0.000 0.253 180 G C -2.207 172.526 174.900 -0.277 0.000 1.172 180 G CA -0.380 44.388 45.100 -0.554 0.000 0.950 180 G HN 0.353 nan 8.290 nan 0.000 0.557 181 P HA 0.578 nan 4.420 nan 0.000 0.274 181 P C -1.186 175.926 177.300 -0.314 0.000 1.256 181 P CA -0.048 62.944 63.100 -0.180 0.000 0.795 181 P CB 0.478 32.132 31.700 -0.077 0.000 1.038 182 Y N -0.364 119.940 120.300 0.006 0.000 2.528 182 Y HA 0.441 4.991 4.550 0.001 0.000 0.335 182 Y C 0.726 176.654 175.900 0.048 0.000 1.093 182 Y CA -0.208 57.890 58.100 -0.004 0.000 1.134 182 Y CB 1.408 39.811 38.460 -0.095 0.000 1.253 182 Y HN 0.418 nan 8.280 nan 0.000 0.478 183 D N -1.679 118.867 120.400 0.243 0.000 2.732 183 D HA 0.322 4.962 4.640 0.000 0.000 0.292 183 D C 0.047 176.473 176.300 0.210 0.000 1.135 183 D CA -0.978 53.197 54.000 0.292 0.000 1.071 183 D CB 0.694 41.637 40.800 0.237 0.000 1.457 183 D HN 0.383 nan 8.370 nan 0.000 0.547 184 R N -0.593 120.062 120.500 0.258 0.000 2.377 184 R HA 0.008 4.349 4.340 0.000 0.000 0.207 184 R C -0.245 176.191 176.300 0.226 0.000 1.075 184 R CA 0.854 57.101 56.100 0.244 0.000 1.035 184 R CB -0.152 30.323 30.300 0.292 0.000 0.857 184 R HN 0.413 nan 8.270 nan 0.000 0.475 185 D N -0.792 119.738 120.400 0.217 0.000 2.500 185 D HA 0.059 4.699 4.640 0.000 0.000 0.217 185 D C -0.322 176.148 176.300 0.283 0.000 1.159 185 D CA 0.068 54.199 54.000 0.219 0.000 0.828 185 D CB 0.604 41.501 40.800 0.161 0.000 1.039 185 D HN -0.131 nan 8.370 nan 0.000 0.512 186 S N 1.203 117.073 115.700 0.284 0.000 2.626 186 S HA -0.046 4.424 4.470 0.000 0.000 0.303 186 S C -0.386 174.460 174.600 0.410 0.000 1.256 186 S CA 0.188 58.578 58.200 0.317 0.000 1.069 186 S CB 0.582 64.014 63.200 0.388 0.000 0.807 186 S HN 0.296 nan 8.310 nan 0.000 0.500 187 W N 5.073 126.460 121.300 0.145 0.000 2.830 187 W HA 0.311 4.971 4.660 0.000 0.000 0.335 187 W C -1.131 175.463 176.519 0.124 0.000 1.043 187 W CA -0.651 56.770 57.345 0.127 0.000 1.239 187 W CB 1.335 30.853 29.460 0.097 0.000 1.378 187 W HN 0.536 nan 8.180 nan 0.000 0.456 188 N N 7.258 125.604 118.700 -0.590 0.000 2.342 188 N HA 0.304 5.044 4.740 0.000 0.000 0.293 188 N C -1.498 173.679 175.510 -0.554 0.000 1.026 188 N CA -1.803 51.050 53.050 -0.328 0.000 0.857 188 N CB 2.947 41.369 38.487 -0.108 0.000 1.256 188 N HN 0.125 nan 8.380 nan 0.000 0.484 189 P HA -0.125 nan 4.420 nan 0.000 0.218 189 P C 1.163 178.347 177.300 -0.194 0.000 1.148 189 P CA 1.019 64.067 63.100 -0.087 0.000 0.822 189 P CB 0.672 32.381 31.700 0.015 0.000 0.784 190 V N -1.753 117.994 119.914 -0.277 0.000 2.426 190 V HA -0.096 4.024 4.120 0.000 0.000 0.242 190 V C 2.021 177.709 176.094 -0.677 0.000 1.036 190 V CA 1.526 63.520 62.300 -0.510 0.000 1.044 190 V CB -1.197 30.195 31.823 -0.719 0.000 0.688 190 V HN -0.034 nan 8.190 nan 0.000 0.462 191 Y N 0.313 120.429 120.300 -0.306 0.000 2.467 191 Y HA 0.569 5.119 4.550 0.000 0.000 0.250 191 Y C 1.656 177.283 175.900 -0.455 0.000 1.155 191 Y CA 0.182 58.095 58.100 -0.311 0.000 1.249 191 Y CB -0.139 38.183 38.460 -0.230 0.000 1.146 191 Y HN 0.293 nan 8.280 nan 0.000 0.524 192 G N 1.365 109.730 108.800 -0.724 0.000 2.583 192 G HA2 -0.371 3.589 3.960 0.000 0.000 0.292 192 G HA3 -0.371 3.589 3.960 0.000 0.000 0.292 192 G C -0.148 174.277 174.900 -0.790 0.000 1.203 192 G CA 0.097 44.265 45.100 -1.553 0.000 0.987 192 G HN 0.363 nan 8.290 nan 0.000 0.554 193 N N 1.736 120.295 118.700 -0.235 0.000 2.420 193 N HA 0.293 5.033 4.740 0.000 0.000 0.249 193 N C 1.103 176.642 175.510 0.048 0.000 1.033 193 N CA 0.100 53.214 53.050 0.107 0.000 0.944 193 N CB 0.958 39.679 38.487 0.392 0.000 1.113 193 N HN 0.626 nan 8.380 nan 0.000 0.502 194 Q N 3.519 123.193 119.800 -0.211 0.000 2.365 194 Q HA 0.083 4.423 4.340 0.000 0.000 0.203 194 Q C 1.714 177.251 176.000 -0.772 0.000 0.929 194 Q CA -0.283 55.241 55.803 -0.466 0.000 0.948 194 Q CB 0.591 28.906 28.738 -0.706 0.000 1.043 194 Q HN 0.654 nan 8.270 nan 0.000 0.505 195 L N -0.044 120.749 121.223 -0.717 0.000 2.064 195 L HA -0.271 4.069 4.340 0.000 0.000 0.234 195 L C 0.810 177.014 176.870 -1.110 0.000 1.103 195 L CA 1.882 56.117 54.840 -1.009 0.000 0.824 195 L CB -0.063 41.221 42.059 -1.291 0.000 0.919 195 L HN 0.301 nan 8.230 nan 0.000 0.447 196 F N -1.620 117.817 119.950 -0.856 0.000 2.668 196 F HA 0.279 4.807 4.527 0.001 0.000 0.301 196 F C 0.801 176.591 175.800 -0.016 0.000 1.106 196 F CA -0.381 57.362 58.000 -0.429 0.000 1.289 196 F CB -0.150 38.550 39.000 -0.500 0.000 1.006 196 F HN 0.021 nan 8.300 nan 0.000 0.535 197 M N 1.532 121.181 119.600 0.082 0.000 2.227 197 M HA 0.071 4.552 4.480 0.000 0.000 0.349 197 M C 1.470 177.721 176.300 -0.081 0.000 1.443 197 M CA 0.215 55.515 55.300 0.000 0.000 1.110 197 M CB 0.909 33.466 32.600 -0.072 0.000 1.773 197 M HN 0.193 nan 8.290 nan 0.000 0.463 198 K N 2.797 123.135 120.400 -0.104 0.000 2.044 198 K HA -0.003 4.317 4.320 0.000 0.000 0.204 198 K C 0.383 176.923 176.600 -0.099 0.000 1.049 198 K CA 1.518 57.762 56.287 -0.072 0.000 0.945 198 K CB 0.238 32.702 32.500 -0.060 0.000 0.724 198 K HN 0.843 nan 8.250 nan 0.000 0.440 199 T N -2.489 111.984 114.554 -0.135 0.000 2.907 199 T HA 0.395 4.745 4.350 0.000 0.000 0.292 199 T C 0.570 175.282 174.700 0.020 0.000 1.043 199 T CA -1.004 61.064 62.100 -0.054 0.000 1.003 199 T CB 2.095 70.979 68.868 0.027 0.000 1.084 199 T HN 0.059 nan 8.240 nan 0.000 0.483 200 R N 1.342 121.875 120.500 0.055 0.000 2.140 200 R HA 0.118 4.458 4.340 0.000 0.000 0.213 200 R C 0.395 176.985 176.300 0.484 0.000 1.059 200 R CA 1.221 57.416 56.100 0.157 0.000 1.000 200 R CB -0.226 29.959 30.300 -0.192 0.000 0.910 200 R HN 0.859 nan 8.270 nan 0.000 0.455 201 N N -0.828 118.145 118.700 0.454 0.000 2.193 201 N HA 0.073 4.813 4.740 0.000 0.000 0.236 201 N C 0.097 175.902 175.510 0.491 0.000 1.347 201 N CA -0.102 53.251 53.050 0.505 0.000 0.812 201 N CB 0.388 39.036 38.487 0.268 0.000 1.297 201 N HN 0.017 nan 8.380 nan 0.000 0.499 202 G N 0.473 109.555 108.800 0.470 0.000 2.554 202 G HA2 0.318 4.278 3.960 0.000 0.000 0.238 202 G HA3 0.318 4.278 3.960 0.000 0.000 0.238 202 G C 0.123 175.173 174.900 0.252 0.000 1.259 202 G CA -0.214 45.057 45.100 0.285 0.000 0.843 202 G HN 0.358 nan 8.290 nan 0.000 0.582 203 S N 2.013 117.741 115.700 0.046 0.000 2.567 203 S HA 0.577 5.048 4.470 0.000 0.000 0.262 203 S C 0.171 174.748 174.600 -0.039 0.000 1.237 203 S CA -0.758 57.375 58.200 -0.113 0.000 1.093 203 S CB 0.322 63.421 63.200 -0.169 0.000 1.095 203 S HN 0.796 nan 8.310 nan 0.000 0.489 204 M N -0.175 119.451 119.600 0.044 0.000 2.843 204 M HA 0.623 5.104 4.480 0.000 0.000 0.273 204 M C -1.426 174.921 176.300 0.078 0.000 1.286 204 M CA -0.741 54.577 55.300 0.029 0.000 0.807 204 M CB 0.655 33.264 32.600 0.014 0.000 1.684 204 M HN 0.175 nan 8.290 nan 0.000 0.458 205 K N 0.593 121.014 120.400 0.036 0.000 2.319 205 K HA 0.414 4.735 4.320 0.000 0.000 0.265 205 K C 1.263 177.880 176.600 0.028 0.000 1.000 205 K CA 0.456 56.780 56.287 0.061 0.000 0.943 205 K CB 0.845 33.364 32.500 0.033 0.000 0.950 205 K HN 0.759 nan 8.250 nan 0.000 0.485 206 A N 2.552 125.430 122.820 0.097 0.000 1.892 206 A HA -0.233 4.087 4.320 0.000 0.000 0.218 206 A C 2.109 179.532 177.584 -0.268 0.000 1.188 206 A CA 2.269 54.189 52.037 -0.196 0.000 0.631 206 A CB -0.815 18.243 19.000 0.097 0.000 0.822 206 A HN 0.837 nan 8.150 nan 0.000 0.447 207 A N -1.069 121.754 122.820 0.004 0.000 2.259 207 A HA -0.077 4.244 4.320 0.000 0.000 0.212 207 A C 1.151 178.816 177.584 0.136 0.000 1.178 207 A CA 1.529 53.666 52.037 0.167 0.000 0.734 207 A CB -0.317 18.760 19.000 0.127 0.000 0.774 207 A HN 0.484 nan 8.150 nan 0.000 0.481 208 D N -1.487 118.899 120.400 -0.025 0.000 2.440 208 D HA 0.046 4.686 4.640 0.000 0.000 0.216 208 D C 0.449 176.673 176.300 -0.126 0.000 1.150 208 D CA 0.035 54.022 54.000 -0.022 0.000 0.832 208 D CB 0.115 40.905 40.800 -0.017 0.000 0.992 208 D HN 0.411 nan 8.370 nan 0.000 0.502 209 N N -0.053 118.434 118.700 -0.356 0.000 2.234 209 N HA 0.055 4.796 4.740 0.000 0.000 0.227 209 N C -0.779 174.444 175.510 -0.479 0.000 1.151 209 N CA -0.168 52.571 53.050 -0.519 0.000 0.865 209 N CB 0.126 38.000 38.487 -1.022 0.000 1.066 209 N HN -0.168 nan 8.380 nan 0.000 0.515 210 F N 0.406 120.295 119.950 -0.102 0.000 2.379 210 F HA 0.353 4.881 4.527 0.000 0.000 0.332 210 F C 0.537 176.369 175.800 0.053 0.000 1.096 210 F CA -1.066 56.940 58.000 0.010 0.000 1.105 210 F CB 0.613 39.619 39.000 0.011 0.000 1.189 210 F HN -0.109 nan 8.300 nan 0.000 0.515 211 L N 2.845 124.263 121.223 0.324 0.000 2.485 211 L HA 0.058 4.398 4.340 0.000 0.000 0.275 211 L C 0.163 177.168 176.870 0.224 0.000 1.207 211 L CA -0.005 54.972 54.840 0.228 0.000 0.855 211 L CB -0.124 42.082 42.059 0.246 0.000 1.114 211 L HN 0.501 nan 8.230 nan 0.000 0.485 212 D N 6.743 127.221 120.400 0.131 0.000 2.450 212 D HA 0.046 4.686 4.640 0.000 0.000 0.247 212 D C -1.647 174.656 176.300 0.006 0.000 1.162 212 D CA -1.604 52.450 54.000 0.090 0.000 0.879 212 D CB 1.231 42.066 40.800 0.058 0.000 1.163 212 D HN 0.431 nan 8.370 nan 0.000 0.472 213 P HA -0.164 nan 4.420 nan 0.000 0.218 213 P C 0.619 177.825 177.300 -0.158 0.000 1.148 213 P CA 0.782 63.696 63.100 -0.311 0.000 0.822 213 P CB 0.335 31.883 31.700 -0.254 0.000 0.784 214 N N 0.080 118.745 118.700 -0.058 0.000 2.520 214 N HA -0.073 4.667 4.740 0.000 0.000 0.185 214 N C 1.211 176.715 175.510 -0.009 0.000 1.068 214 N CA 0.852 53.887 53.050 -0.026 0.000 0.911 214 N CB -0.280 38.205 38.487 -0.003 0.000 0.961 214 N HN 0.374 nan 8.380 nan 0.000 0.446 215 K N -0.601 119.795 120.400 -0.006 0.000 2.373 215 K HA 0.347 4.667 4.320 0.000 0.000 0.202 215 K C 0.023 176.648 176.600 0.041 0.000 1.025 215 K CA -0.190 56.113 56.287 0.027 0.000 1.115 215 K CB 1.126 33.654 32.500 0.048 0.000 0.858 215 K HN 0.007 nan 8.250 nan 0.000 0.525 216 A N 0.721 123.543 122.820 0.002 0.000 2.437 216 A HA 0.427 4.748 4.320 0.000 0.000 0.292 216 A C -0.443 177.179 177.584 0.064 0.000 1.173 216 A CA -0.582 51.485 52.037 0.050 0.000 0.785 216 A CB 1.264 20.256 19.000 -0.014 0.000 1.351 216 A HN 0.030 nan 8.150 nan 0.000 0.431 217 S N 0.157 115.963 115.700 0.175 0.000 2.626 217 S HA 0.083 4.553 4.470 0.000 0.000 0.303 217 S C 1.571 176.265 174.600 0.157 0.000 1.256 217 S CA 0.383 58.721 58.200 0.229 0.000 1.069 217 S CB 0.057 63.540 63.200 0.473 0.000 0.807 217 S HN 1.744 nan 8.310 nan 0.000 0.500 218 S N 5.195 120.953 115.700 0.097 0.000 2.442 218 S HA -0.115 4.355 4.470 0.000 0.000 0.236 218 S C 1.637 176.279 174.600 0.071 0.000 1.007 218 S CA 0.926 59.155 58.200 0.048 0.000 0.965 218 S CB -0.452 62.760 63.200 0.021 0.000 0.773 218 S HN 0.656 nan 8.310 nan 0.000 0.504 219 L N 1.213 122.493 121.223 0.096 0.000 2.083 219 L HA 0.093 4.433 4.340 0.000 0.000 0.209 219 L C 2.472 179.532 176.870 0.318 0.000 1.083 219 L CA 1.258 56.128 54.840 0.050 0.000 0.752 219 L CB -0.786 41.087 42.059 -0.310 0.000 0.899 219 L HN 0.334 nan 8.230 nan 0.000 0.433 220 L N -1.350 120.115 121.223 0.403 0.000 2.079 220 L HA -0.250 4.090 4.340 0.000 0.000 0.210 220 L C 2.374 179.410 176.870 0.276 0.000 1.081 220 L CA 1.592 56.692 54.840 0.433 0.000 0.752 220 L CB -0.561 41.647 42.059 0.249 0.000 0.896 220 L HN 0.493 nan 8.230 nan 0.000 0.433 221 S N -2.675 113.098 115.700 0.122 0.000 2.826 221 S HA 0.024 4.494 4.470 0.000 0.000 0.193 221 S C 1.910 176.581 174.600 0.118 0.000 0.838 221 S CA 0.356 58.618 58.200 0.104 0.000 0.844 221 S CB -0.128 63.062 63.200 -0.016 0.000 0.816 221 S HN 0.119 nan 8.310 nan 0.000 0.626 222 S N 1.374 117.113 115.700 0.065 0.000 2.400 222 S HA 0.377 4.848 4.470 0.000 0.000 0.232 222 S C 1.147 175.783 174.600 0.060 0.000 1.025 222 S CA 0.987 59.216 58.200 0.047 0.000 0.993 222 S CB -1.085 62.120 63.200 0.010 0.000 0.808 222 S HN 1.386 nan 8.310 nan 0.000 0.478 223 G N 0.298 109.144 108.800 0.076 0.000 2.440 223 G HA2 0.080 4.040 3.960 0.000 0.000 0.684 223 G HA3 0.080 4.040 3.960 0.000 0.000 0.684 223 G C -1.134 173.681 174.900 -0.142 0.000 1.309 223 G CA -0.748 44.379 45.100 0.044 0.000 0.931 223 G HN 0.268 nan 8.290 nan 0.000 0.612 224 F N 0.955 120.563 119.950 -0.569 0.000 2.469 224 F HA 0.781 5.308 4.527 0.001 0.000 0.332 224 F C 0.211 175.760 175.800 -0.419 0.000 1.103 224 F CA -0.759 56.817 58.000 -0.707 0.000 0.979 224 F CB 2.342 40.479 39.000 -1.438 0.000 1.137 224 F HN 0.476 nan 8.300 nan 0.000 0.463 225 S N 7.344 122.268 115.700 -1.293 0.000 2.532 225 S HA 0.410 4.880 4.470 0.000 0.000 0.318 225 S C -2.616 171.061 174.600 -1.538 0.000 1.083 225 S CA -1.165 56.413 58.200 -1.036 0.000 1.131 225 S CB 0.800 63.664 63.200 -0.559 0.000 0.973 225 S HN 0.395 nan 8.310 nan 0.000 0.468 226 P HA 0.255 nan 4.420 nan 0.000 0.269 226 P C -0.514 176.144 177.300 -1.070 0.000 1.209 226 P CA -0.101 62.152 63.100 -1.413 0.000 0.776 226 P CB 0.433 31.523 31.700 -1.016 0.000 0.876 227 D N 2.009 121.667 120.400 -1.237 0.000 2.846 227 D HA 0.233 4.873 4.640 0.000 0.000 0.279 227 D C -1.478 174.524 176.300 -0.498 0.000 1.222 227 D CA -0.264 53.360 54.000 -0.627 0.000 0.769 227 D CB -0.521 40.054 40.800 -0.374 0.000 1.299 227 D HN 0.131 nan 8.370 nan 0.000 0.537 228 F N 0.726 120.436 119.950 -0.400 0.000 2.450 228 F HA 0.763 5.290 4.527 0.000 0.000 0.332 228 F C 0.796 176.421 175.800 -0.292 0.000 1.093 228 F CA -1.356 56.238 58.000 -0.677 0.000 1.003 228 F CB 1.943 39.999 39.000 -1.574 0.000 1.151 228 F HN 0.084 nan 8.300 nan 0.000 0.474 229 A N 1.799 124.698 122.820 0.131 0.000 2.330 229 A HA 0.789 5.109 4.320 0.000 0.000 0.327 229 A C -0.705 177.138 177.584 0.433 0.000 1.155 229 A CA -0.528 51.659 52.037 0.250 0.000 0.803 229 A CB 1.207 20.348 19.000 0.234 0.000 1.208 229 A HN 0.689 nan 8.150 nan 0.000 0.477 230 T N 1.451 116.220 114.554 0.358 0.000 2.848 230 T HA 0.501 4.852 4.350 0.000 0.000 0.285 230 T C -1.031 173.799 174.700 0.217 0.000 0.995 230 T CA -0.360 61.964 62.100 0.374 0.000 0.970 230 T CB 1.391 70.481 68.868 0.370 0.000 0.976 230 T HN 0.938 nan 8.240 nan 0.000 0.441 231 V N 5.376 125.398 119.914 0.179 0.000 2.459 231 V HA 0.716 4.836 4.120 0.000 0.000 0.295 231 V C -1.091 175.085 176.094 0.137 0.000 1.029 231 V CA -0.785 61.588 62.300 0.122 0.000 0.874 231 V CB 0.928 32.799 31.823 0.081 0.000 0.985 231 V HN 0.842 nan 8.190 nan 0.000 0.438 232 I N 6.000 126.668 120.570 0.164 0.000 2.465 232 I HA 0.487 4.657 4.170 0.000 0.000 0.291 232 I C 0.217 176.497 176.117 0.273 0.000 1.014 232 I CA -0.349 61.085 61.300 0.224 0.000 1.093 232 I CB 2.462 40.631 38.000 0.280 0.000 1.267 232 I HN 0.766 nan 8.210 nan 0.000 0.431 233 T N 3.247 117.884 114.554 0.140 0.000 2.902 233 T HA 0.774 5.125 4.350 0.000 0.000 0.283 233 T C -0.519 174.058 174.700 -0.206 0.000 1.009 233 T CA -0.729 61.383 62.100 0.020 0.000 1.051 233 T CB 1.948 70.821 68.868 0.007 0.000 0.999 233 T HN 0.422 nan 8.240 nan 0.000 0.474 234 M N 2.449 121.771 119.600 -0.463 0.000 2.324 234 M HA 0.383 4.864 4.480 0.000 0.000 0.288 234 M C -1.473 174.553 176.300 -0.456 0.000 1.097 234 M CA -0.825 54.032 55.300 -0.738 0.000 0.928 234 M CB 2.077 33.514 32.600 -1.938 0.000 1.648 234 M HN 0.764 nan 8.290 nan 0.000 0.460 235 D N 2.949 123.155 120.400 -0.323 0.000 2.390 235 D HA 0.178 4.818 4.640 0.000 0.000 0.249 235 D C 0.409 176.592 176.300 -0.196 0.000 1.144 235 D CA 0.242 54.118 54.000 -0.207 0.000 0.880 235 D CB 1.139 41.851 40.800 -0.147 0.000 1.182 235 D HN 0.750 nan 8.370 nan 0.000 0.451 236 R N 2.344 122.766 120.500 -0.130 0.000 2.285 236 R HA -0.041 4.299 4.340 0.000 0.000 0.213 236 R C 1.352 177.614 176.300 -0.063 0.000 1.068 236 R CA 0.761 56.811 56.100 -0.083 0.000 1.004 236 R CB 0.411 30.687 30.300 -0.040 0.000 0.873 236 R HN 0.345 nan 8.270 nan 0.000 0.467 237 K N -0.187 120.172 120.400 -0.069 0.000 2.353 237 K HA 0.202 4.523 4.320 0.000 0.000 0.195 237 K C 0.321 176.891 176.600 -0.050 0.000 1.031 237 K CA -0.103 56.155 56.287 -0.049 0.000 1.079 237 K CB 0.912 33.387 32.500 -0.041 0.000 0.857 237 K HN 0.027 nan 8.250 nan 0.000 0.535 238 A N 1.327 124.103 122.820 -0.073 0.000 2.561 238 A HA -0.062 4.258 4.320 0.000 0.000 0.234 238 A C 1.454 179.016 177.584 -0.036 0.000 1.055 238 A CA 0.457 52.457 52.037 -0.063 0.000 0.756 238 A CB 0.455 19.398 19.000 -0.095 0.000 0.986 238 A HN 0.214 nan 8.150 nan 0.000 0.505 239 S N 1.263 116.951 115.700 -0.020 0.000 2.353 239 S HA -0.153 4.317 4.470 0.000 0.000 0.222 239 S C 0.981 175.585 174.600 0.007 0.000 1.035 239 S CA 1.809 60.006 58.200 -0.005 0.000 1.025 239 S CB -0.438 62.762 63.200 -0.001 0.000 0.902 239 S HN 0.804 nan 8.310 nan 0.000 0.440 240 K N 0.834 121.242 120.400 0.014 0.000 2.240 240 K HA 0.366 4.686 4.320 0.000 0.000 0.271 240 K C -0.442 176.196 176.600 0.063 0.000 1.018 240 K CA -0.688 55.623 56.287 0.040 0.000 0.874 240 K CB 1.199 33.727 32.500 0.048 0.000 1.098 240 K HN 0.015 nan 8.250 nan 0.000 0.458 241 Q N 2.364 122.223 119.800 0.099 0.000 2.242 241 Q HA 0.101 4.442 4.340 0.000 0.000 0.246 241 Q C -0.701 175.511 176.000 0.353 0.000 0.883 241 Q CA 0.295 56.212 55.803 0.191 0.000 0.984 241 Q CB 0.461 29.296 28.738 0.161 0.000 1.096 241 Q HN 0.664 nan 8.270 nan 0.000 0.452 242 Q N -0.110 119.850 119.800 0.266 0.000 2.356 242 Q HA 0.493 4.833 4.340 0.000 0.000 0.270 242 Q C -0.944 175.202 176.000 0.244 0.000 1.058 242 Q CA -0.234 55.706 55.803 0.228 0.000 0.802 242 Q CB 2.286 31.094 28.738 0.117 0.000 1.303 242 Q HN -0.065 nan 8.270 nan 0.000 0.444 243 T N 1.975 116.672 114.554 0.238 0.000 2.916 243 T HA 0.443 4.793 4.350 0.000 0.000 0.298 243 T C -0.805 173.973 174.700 0.131 0.000 1.031 243 T CA -0.864 61.373 62.100 0.228 0.000 0.993 243 T CB 0.999 70.109 68.868 0.404 0.000 1.045 243 T HN 0.384 nan 8.240 nan 0.000 0.454 244 N N 1.944 120.712 118.700 0.114 0.000 2.456 244 N HA 0.683 5.424 4.740 0.000 0.000 0.296 244 N C -1.021 174.553 175.510 0.108 0.000 1.102 244 N CA -0.547 52.558 53.050 0.093 0.000 0.924 244 N CB 1.974 40.504 38.487 0.071 0.000 1.186 244 N HN 0.632 nan 8.380 nan 0.000 0.492 245 I N 0.294 120.939 120.570 0.125 0.000 2.692 245 I HA 0.252 4.422 4.170 0.000 0.000 0.293 245 I C -1.497 174.733 176.117 0.188 0.000 1.200 245 I CA -0.662 60.724 61.300 0.142 0.000 1.036 245 I CB 1.886 39.962 38.000 0.128 0.000 1.258 245 I HN 0.284 nan 8.210 nan 0.000 0.421 246 D N 7.039 127.535 120.400 0.161 0.000 2.168 246 D HA 0.433 5.074 4.640 0.000 0.000 0.246 246 D C -0.804 175.626 176.300 0.217 0.000 1.050 246 D CA -0.180 53.920 54.000 0.166 0.000 0.857 246 D CB 2.894 43.757 40.800 0.105 0.000 1.169 246 D HN 0.116 nan 8.370 nan 0.000 0.453 247 V N 2.889 122.973 119.914 0.283 0.000 2.495 247 V HA 0.426 4.546 4.120 0.000 0.000 0.298 247 V C -0.277 176.002 176.094 0.308 0.000 1.031 247 V CA -0.701 61.798 62.300 0.332 0.000 0.871 247 V CB 1.696 33.788 31.823 0.449 0.000 0.988 247 V HN 0.345 nan 8.190 nan 0.000 0.432 248 I N 4.701 125.470 120.570 0.331 0.000 2.466 248 I HA 0.453 4.623 4.170 0.000 0.000 0.289 248 I C -0.783 175.603 176.117 0.449 0.000 1.026 248 I CA -0.377 61.112 61.300 0.315 0.000 1.078 248 I CB 1.643 39.762 38.000 0.198 0.000 1.249 248 I HN 0.446 nan 8.210 nan 0.000 0.429 249 Y N 4.072 124.464 120.300 0.152 0.000 2.360 249 Y HA 0.621 5.171 4.550 0.001 0.000 0.337 249 Y C 0.208 176.202 175.900 0.157 0.000 1.039 249 Y CA -0.550 57.658 58.100 0.180 0.000 1.109 249 Y CB 1.826 40.382 38.460 0.160 0.000 1.201 249 Y HN 0.525 nan 8.280 nan 0.000 0.458 250 E N 3.140 123.507 120.200 0.278 0.000 2.356 250 E HA 0.434 4.784 4.350 0.000 0.000 0.275 250 E C -1.561 175.144 176.600 0.174 0.000 0.904 250 E CA -1.105 55.411 56.400 0.194 0.000 0.757 250 E CB 1.882 31.668 29.700 0.143 0.000 1.232 250 E HN 0.626 nan 8.360 nan 0.000 0.442 251 R N 3.495 124.054 120.500 0.099 0.000 2.483 251 R HA 0.398 4.738 4.340 0.000 0.000 0.303 251 R C -1.780 174.491 176.300 -0.049 0.000 0.987 251 R CA -0.539 55.559 56.100 -0.004 0.000 0.881 251 R CB 1.422 31.731 30.300 0.014 0.000 1.177 251 R HN 0.279 nan 8.270 nan 0.000 0.451 252 V N 5.301 125.153 119.914 -0.103 0.000 2.407 252 V HA 0.472 4.593 4.120 0.000 0.000 0.278 252 V C 0.255 176.247 176.094 -0.170 0.000 1.037 252 V CA -0.489 61.757 62.300 -0.090 0.000 0.900 252 V CB 1.380 33.153 31.823 -0.083 0.000 0.983 252 V HN 0.709 nan 8.190 nan 0.000 0.459 253 R N 2.521 122.964 120.500 -0.095 0.000 2.637 253 R HA 0.563 4.904 4.340 0.000 0.000 0.291 253 R C -1.322 174.869 176.300 -0.182 0.000 0.963 253 R CA -0.833 55.178 56.100 -0.147 0.000 0.901 253 R CB 1.872 32.183 30.300 0.019 0.000 1.160 253 R HN 0.650 nan 8.270 nan 0.000 0.457 254 D N 0.086 120.134 120.400 -0.586 0.000 2.326 254 D HA 0.174 4.814 4.640 0.000 0.000 0.251 254 D C -0.979 175.246 176.300 -0.125 0.000 1.023 254 D CA -0.143 53.545 54.000 -0.520 0.000 0.966 254 D CB 1.153 41.416 40.800 -0.895 0.000 1.156 254 D HN 0.246 nan 8.370 nan 0.000 0.494 255 D N 0.357 120.809 120.400 0.086 0.000 2.381 255 D HA 0.139 4.780 4.640 0.000 0.000 0.235 255 D C -1.482 175.129 176.300 0.519 0.000 1.068 255 D CA -0.494 53.693 54.000 0.311 0.000 0.832 255 D CB 0.279 41.114 40.800 0.057 0.000 1.101 255 D HN 0.289 nan 8.370 nan 0.000 0.515 256 Y N 4.219 124.829 120.300 0.518 0.000 2.491 256 Y HA 0.259 4.809 4.550 0.000 0.000 0.334 256 Y C -0.362 175.809 175.900 0.452 0.000 0.969 256 Y CA -0.670 57.722 58.100 0.487 0.000 1.241 256 Y CB 0.502 39.274 38.460 0.520 0.000 1.105 256 Y HN 0.192 nan 8.280 nan 0.000 0.503 257 Q N 6.249 126.079 119.800 0.050 0.000 2.230 257 Q HA 0.457 4.797 4.340 0.000 0.000 0.253 257 Q C -1.155 174.796 176.000 -0.081 0.000 0.919 257 Q CA -0.628 55.224 55.803 0.082 0.000 0.908 257 Q CB 2.811 31.623 28.738 0.123 0.000 1.245 257 Q HN 0.769 nan 8.270 nan 0.000 0.437 258 L N 3.444 124.692 121.223 0.040 0.000 2.385 258 L HA 0.471 4.811 4.340 0.000 0.000 0.273 258 L C -0.542 176.490 176.870 0.271 0.000 0.990 258 L CA -0.764 54.063 54.840 -0.023 0.000 0.821 258 L CB 1.641 43.434 42.059 -0.444 0.000 1.279 258 L HN 0.685 nan 8.230 nan 0.000 0.412 259 H N 1.490 120.730 119.070 0.283 0.000 2.865 259 H HA 0.161 4.717 4.556 0.000 0.000 0.362 259 H C -1.804 173.741 175.328 0.361 0.000 1.114 259 H CA -0.858 55.402 56.048 0.354 0.000 1.208 259 H CB 1.483 31.346 29.762 0.168 0.000 1.727 259 H HN 0.751 nan 8.280 nan 0.000 0.534 260 W N 5.564 126.802 121.300 -0.102 0.000 2.304 260 W HA 0.202 4.862 4.660 0.001 0.000 0.313 260 W C -0.508 175.805 176.519 -0.343 0.000 1.323 260 W CA 0.027 56.990 57.345 -0.636 0.000 1.223 260 W CB 1.117 30.026 29.460 -0.919 0.000 1.237 260 W HN 0.764 nan 8.180 nan 0.000 0.535 261 T N 2.848 116.821 114.554 -0.968 0.000 3.400 261 T HA 0.193 4.543 4.350 0.000 0.000 0.362 261 T C 0.901 175.126 174.700 -0.790 0.000 1.823 261 T CA 0.176 61.888 62.100 -0.647 0.000 1.374 261 T CB 0.732 69.310 68.868 -0.483 0.000 1.130 261 T HN 0.685 nan 8.240 nan 0.000 0.744 262 S N 2.154 117.453 115.700 -0.668 0.000 1.891 262 S HA -0.329 4.141 4.470 0.000 0.000 0.224 262 S C 1.449 175.803 174.600 -0.411 0.000 0.993 262 S CA 3.342 61.335 58.200 -0.344 0.000 1.595 262 S CB -1.795 61.272 63.200 -0.221 0.000 2.103 262 S HN 1.440 nan 8.310 nan 0.000 0.555 263 T N -1.030 113.010 114.554 -0.857 0.000 3.009 263 T HA 0.408 4.758 4.350 0.000 0.000 0.267 263 T C 0.039 174.043 174.700 -1.160 0.000 0.942 263 T CA 0.515 62.223 62.100 -0.654 0.000 0.883 263 T CB 0.145 68.812 68.868 -0.335 0.000 1.192 263 T HN 0.993 nan 8.240 nan 0.000 0.524 264 N N -0.681 116.930 118.700 -1.815 0.000 3.020 264 N HA 0.247 4.987 4.740 0.000 0.000 0.248 264 N C -1.867 172.932 175.510 -1.184 0.000 1.480 264 N CA -0.827 51.433 53.050 -1.316 0.000 0.874 264 N CB 0.551 38.689 38.487 -0.581 0.000 1.433 264 N HN 0.267 nan 8.380 nan 0.000 0.530 265 W N 0.240 121.388 121.300 -0.254 0.000 2.381 265 W HA 0.553 5.213 4.660 0.000 0.000 0.329 265 W C 0.612 176.992 176.519 -0.231 0.000 1.157 265 W CA -0.411 56.857 57.345 -0.127 0.000 1.240 265 W CB 1.181 30.668 29.460 0.046 0.000 1.199 265 W HN 0.400 nan 8.180 nan 0.000 0.579 266 K N 1.279 121.650 120.400 -0.049 0.000 2.498 266 K HA 0.678 4.999 4.320 0.000 0.000 0.254 266 K C -0.545 176.012 176.600 -0.072 0.000 0.933 266 K CA -0.701 55.484 56.287 -0.169 0.000 0.806 266 K CB 1.684 33.966 32.500 -0.364 0.000 1.301 266 K HN 0.648 nan 8.250 nan 0.000 0.432 267 G N 0.852 109.626 108.800 -0.043 0.000 2.481 267 G HA2 0.645 4.605 3.960 0.000 0.000 0.315 267 G HA3 0.645 4.605 3.960 0.000 0.000 0.315 267 G C -1.092 173.889 174.900 0.135 0.000 1.231 267 G CA -0.636 44.421 45.100 -0.072 0.000 0.968 267 G HN 0.560 nan 8.290 nan 0.000 0.482 268 T N -1.519 113.105 114.554 0.115 0.000 2.916 268 T HA 0.602 4.953 4.350 0.000 0.000 0.305 268 T C -1.023 173.851 174.700 0.289 0.000 1.119 268 T CA -1.003 61.292 62.100 0.326 0.000 1.008 268 T CB 2.209 71.246 68.868 0.281 0.000 1.129 268 T HN 0.500 nan 8.240 nan 0.000 0.480 269 N N 0.604 119.527 118.700 0.372 0.000 2.354 269 N HA 0.532 5.272 4.740 0.000 0.000 0.287 269 N C -1.213 174.447 175.510 0.250 0.000 1.016 269 N CA -0.370 52.934 53.050 0.422 0.000 0.871 269 N CB 1.875 40.671 38.487 0.514 0.000 1.299 269 N HN 0.714 nan 8.380 nan 0.000 0.482 270 T N 3.073 117.740 114.554 0.188 0.000 2.749 270 T HA 0.306 4.657 4.350 0.000 0.000 0.287 270 T C -0.192 174.502 174.700 -0.010 0.000 0.970 270 T CA -0.524 61.603 62.100 0.046 0.000 0.980 270 T CB 0.479 69.326 68.868 -0.035 0.000 0.924 270 T HN 0.327 nan 8.240 nan 0.000 0.456 271 K N 2.511 122.895 120.400 -0.027 0.000 2.270 271 K HA 0.191 4.511 4.320 0.000 0.000 0.276 271 K C -0.117 176.403 176.600 -0.132 0.000 1.023 271 K CA -0.632 55.612 56.287 -0.072 0.000 0.955 271 K CB 0.393 32.877 32.500 -0.027 0.000 0.975 271 K HN 0.547 nan 8.250 nan 0.000 0.471 272 D N 1.562 121.862 120.400 -0.166 0.000 2.686 272 D HA -0.209 4.431 4.640 0.000 0.000 0.235 272 D C 0.674 176.854 176.300 -0.199 0.000 1.160 272 D CA 0.938 54.846 54.000 -0.153 0.000 0.645 272 D CB -0.667 40.073 40.800 -0.099 0.000 1.039 272 D HN 0.625 nan 8.370 nan 0.000 0.423 273 K N -1.026 119.180 120.400 -0.324 0.000 2.057 273 K HA -0.107 4.213 4.320 0.000 0.000 0.207 273 K C 0.495 176.743 176.600 -0.587 0.000 1.049 273 K CA 1.029 56.953 56.287 -0.603 0.000 0.931 273 K CB 0.317 32.141 32.500 -1.127 0.000 0.714 273 K HN 0.277 nan 8.250 nan 0.000 0.440 274 W N -0.298 120.921 121.300 -0.135 0.000 2.820 274 W HA 0.333 4.994 4.660 0.001 0.000 0.350 274 W C -0.968 175.484 176.519 -0.112 0.000 1.116 274 W CA -0.707 56.566 57.345 -0.121 0.000 1.146 274 W CB 1.616 30.985 29.460 -0.152 0.000 1.433 274 W HN -0.286 nan 8.180 nan 0.000 0.561 275 T N 1.810 116.467 114.554 0.170 0.000 3.186 275 T HA 0.102 4.453 4.350 0.000 0.000 0.320 275 T C -0.999 173.740 174.700 0.065 0.000 0.955 275 T CA -0.604 61.542 62.100 0.076 0.000 1.030 275 T CB 0.878 69.773 68.868 0.045 0.000 1.013 275 T HN 0.100 nan 8.240 nan 0.000 0.454 276 D N 3.125 123.552 120.400 0.044 0.000 2.365 276 D HA 0.161 4.802 4.640 0.000 0.000 0.237 276 D C 0.283 176.618 176.300 0.059 0.000 1.190 276 D CA -0.292 53.728 54.000 0.032 0.000 0.867 276 D CB 1.348 42.152 40.800 0.008 0.000 1.050 276 D HN 0.294 nan 8.370 nan 0.000 0.491 277 R N 1.354 121.887 120.500 0.055 0.000 2.265 277 R HA 0.296 4.636 4.340 0.000 0.000 0.328 277 R C -0.888 175.451 176.300 0.065 0.000 0.969 277 R CA -0.463 55.681 56.100 0.074 0.000 0.832 277 R CB 1.021 31.359 30.300 0.063 0.000 1.139 277 R HN 0.199 nan 8.270 nan 0.000 0.457 278 S N 2.677 118.434 115.700 0.095 0.000 2.566 278 S HA 0.317 4.787 4.470 0.000 0.000 0.324 278 S C -1.072 173.577 174.600 0.083 0.000 1.081 278 S CA -0.444 57.792 58.200 0.060 0.000 1.105 278 S CB 1.252 64.474 63.200 0.037 0.000 0.981 278 S HN 0.619 nan 8.310 nan 0.000 0.464 279 S N 3.548 119.276 115.700 0.047 0.000 2.568 279 S HA 0.695 5.165 4.470 0.000 0.000 0.302 279 S C -1.051 173.548 174.600 -0.001 0.000 1.082 279 S CA -0.500 57.734 58.200 0.057 0.000 1.009 279 S CB 1.533 64.766 63.200 0.056 0.000 1.069 279 S HN 0.835 nan 8.310 nan 0.000 0.500 280 E N 1.392 121.590 120.200 -0.003 0.000 2.343 280 E HA 0.375 4.725 4.350 0.000 0.000 0.278 280 E C -1.319 175.180 176.600 -0.168 0.000 0.910 280 E CA -0.695 55.622 56.400 -0.139 0.000 0.757 280 E CB 1.569 31.120 29.700 -0.249 0.000 1.218 280 E HN 0.680 nan 8.360 nan 0.000 0.435 281 R N 3.404 123.764 120.500 -0.233 0.000 2.346 281 R HA 0.387 4.727 4.340 0.000 0.000 0.311 281 R C -1.569 174.550 176.300 -0.300 0.000 0.983 281 R CA -0.182 55.829 56.100 -0.148 0.000 0.880 281 R CB 0.628 30.888 30.300 -0.067 0.000 1.100 281 R HN 0.419 nan 8.270 nan 0.000 0.453 282 Y N 2.136 122.433 120.300 -0.006 0.000 2.468 282 Y HA 0.390 4.940 4.550 0.000 0.000 0.342 282 Y C -0.173 175.704 175.900 -0.039 0.000 1.021 282 Y CA -0.743 57.338 58.100 -0.031 0.000 1.079 282 Y CB 2.135 40.568 38.460 -0.046 0.000 1.226 282 Y HN 0.345 nan 8.280 nan 0.000 0.460 283 K N 3.457 123.917 120.400 0.100 0.000 2.206 283 K HA 0.604 4.925 4.320 0.000 0.000 0.264 283 K C -1.266 175.319 176.600 -0.024 0.000 0.967 283 K CA -0.485 55.823 56.287 0.034 0.000 0.844 283 K CB 1.699 34.206 32.500 0.011 0.000 1.099 283 K HN 0.532 nan 8.250 nan 0.000 0.441 284 I N 2.119 122.659 120.570 -0.050 0.000 2.355 284 I HA 0.109 4.279 4.170 0.000 0.000 0.288 284 I C -0.592 175.431 176.117 -0.156 0.000 0.999 284 I CA -0.543 60.656 61.300 -0.167 0.000 1.163 284 I CB 1.430 39.257 38.000 -0.289 0.000 1.316 284 I HN 0.514 nan 8.210 nan 0.000 0.454 285 D N 6.055 126.344 120.400 -0.185 0.000 2.460 285 D HA 0.149 4.789 4.640 0.000 0.000 0.232 285 D C 0.348 176.509 176.300 -0.231 0.000 1.079 285 D CA -0.449 53.475 54.000 -0.128 0.000 0.864 285 D CB 0.762 41.497 40.800 -0.109 0.000 1.048 285 D HN 0.386 nan 8.370 nan 0.000 0.523 286 W N 2.377 123.672 121.300 -0.008 0.000 2.525 286 W HA 0.018 4.678 4.660 0.000 0.000 0.259 286 W C 1.911 178.361 176.519 -0.115 0.000 1.253 286 W CA 0.118 57.457 57.345 -0.010 0.000 1.262 286 W CB 0.235 29.758 29.460 0.106 0.000 1.122 286 W HN 0.482 nan 8.180 nan 0.000 0.607 287 E N 0.128 120.381 120.200 0.089 0.000 2.102 287 E HA -0.076 4.274 4.350 0.000 0.000 0.190 287 E C 1.860 178.418 176.600 -0.071 0.000 0.971 287 E CA 0.783 57.198 56.400 0.026 0.000 0.821 287 E CB -0.091 29.630 29.700 0.036 0.000 0.777 287 E HN 0.191 nan 8.360 nan 0.000 0.460 288 K N 0.527 120.848 120.400 -0.132 0.000 2.365 288 K HA 0.010 4.330 4.320 0.000 0.000 0.197 288 K C -0.289 176.122 176.600 -0.314 0.000 1.042 288 K CA 0.245 56.433 56.287 -0.166 0.000 0.987 288 K CB 0.352 32.773 32.500 -0.132 0.000 0.779 288 K HN 0.029 nan 8.250 nan 0.000 0.484 289 E N 1.218 121.057 120.200 -0.601 0.000 2.271 289 E HA -0.198 4.152 4.350 0.000 0.000 0.223 289 E C -1.170 174.853 176.600 -0.961 0.000 1.223 289 E CA 0.560 56.170 56.400 -1.318 0.000 0.704 289 E CB -1.095 28.186 29.700 -0.698 0.000 1.194 289 E HN 0.380 nan 8.360 nan 0.000 0.375 290 E N -0.002 119.778 120.200 -0.700 0.000 2.343 290 E HA 0.645 4.996 4.350 0.000 0.000 0.270 290 E C -0.533 175.925 176.600 -0.237 0.000 0.895 290 E CA -0.774 55.490 56.400 -0.227 0.000 0.767 290 E CB 2.226 31.850 29.700 -0.126 0.000 1.248 290 E HN 0.106 nan 8.360 nan 0.000 0.440 291 M N 2.104 121.469 119.600 -0.390 0.000 2.327 291 M HA 0.413 4.893 4.480 0.000 0.000 0.298 291 M C -1.389 174.790 176.300 -0.202 0.000 1.065 291 M CA -0.204 54.797 55.300 -0.499 0.000 0.916 291 M CB 1.940 33.814 32.600 -1.209 0.000 1.630 291 M HN 0.722 nan 8.290 nan 0.000 0.442 292 T N 0.524 115.055 114.554 -0.039 0.000 2.864 292 T HA 0.751 5.101 4.350 0.000 0.000 0.299 292 T C -1.140 173.631 174.700 0.118 0.000 1.166 292 T CA -0.912 61.224 62.100 0.060 0.000 1.007 292 T CB 1.759 70.639 68.868 0.021 0.000 1.219 292 T HN 0.772 nan 8.240 nan 0.000 0.506 293 N N 0.000 118.738 118.700 0.064 0.000 1.763 293 N HA 0.000 4.740 4.740 0.000 0.000 0.220 293 N CA 0.000 52.989 53.050 -0.101 0.000 0.885 293 N CB 0.000 38.297 38.487 -0.317 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667