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 2hgw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSSFKAADL QLEMTQKPHK KPGPGEPLVF GKTFTDHMLM VEWNDKGWGQ DATA SEQUENCE PRIQPFQNLT LHPASSSLHY SLQLFEGMKA FKGKDQQVRL FRPWLNMDRM DATA SEQUENCE LRSAMRLCLP SFDKLELLEC IRRLIEVDKD WVPDAAGTSL YVRPVLIGNE DATA SEQUENCE PSLGVSQPRR ALLFVILCPV GXXXXXXXVT PVSLLADPAF IRAWVGGVGN DATA SEQUENCE YKLGGNYGPT VLVQQEALKR GCEQVLWLYG PDHQLTEVGT MNIFVYWTHE DATA SEQUENCE DGVLELVTPP LNGVILPGVV RQSLLDMAQT WGEFRVVERT ITMKQLLRAL DATA SEQUENCE EEGRVREVFG SGTACQVAPV HRILYKDRNL HIPTMENGPE LILRFQKELK DATA SEQUENCE EIQYGIRAHE WMFPV 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 0.000 177.708 177.584 0.206 0.000 1.274 1 A CA 0.000 52.169 52.037 0.220 0.000 0.836 1 A CB 0.000 19.079 19.000 0.131 0.000 0.831 2 S N -1.477 114.325 115.700 0.171 0.000 1.797 2 S HA -0.279 4.189 4.470 -0.003 0.000 0.222 2 S C 1.520 176.238 174.600 0.198 0.000 0.922 2 S CA 2.740 61.028 58.200 0.147 0.000 1.575 2 S CB -1.530 61.731 63.200 0.101 0.000 2.104 2 S HN 1.769 nan 8.310 nan 0.000 0.544 3 S N -1.517 114.323 115.700 0.234 0.000 3.084 3 S HA 0.511 4.979 4.470 -0.003 0.000 0.262 3 S C 0.013 174.821 174.600 0.347 0.000 1.081 3 S CA 0.476 58.825 58.200 0.249 0.000 0.855 3 S CB 1.483 64.757 63.200 0.123 0.000 0.857 3 S HN 0.642 nan 8.310 nan 0.000 0.449 4 S N 0.688 116.530 115.700 0.237 0.000 2.570 4 S HA 0.678 5.146 4.470 -0.003 0.000 0.270 4 S C -1.641 172.944 174.600 -0.025 0.000 1.149 4 S CA -0.955 57.239 58.200 -0.009 0.000 0.837 4 S CB 0.567 63.602 63.200 -0.274 0.000 1.124 4 S HN 0.282 nan 8.310 nan 0.000 0.465 5 F N 1.342 121.173 119.950 -0.200 0.000 2.389 5 F HA 0.844 5.369 4.527 -0.002 0.000 0.337 5 F C -0.025 175.729 175.800 -0.078 0.000 1.112 5 F CA -0.626 57.321 58.000 -0.088 0.000 1.192 5 F CB 0.293 39.189 39.000 -0.173 0.000 1.185 5 F HN 0.290 nan 8.300 nan 0.000 0.552 6 K N 1.364 121.862 120.400 0.163 0.000 2.207 6 K HA 0.624 4.942 4.320 -0.003 0.000 0.255 6 K C 0.415 177.101 176.600 0.144 0.000 0.941 6 K CA -0.313 56.024 56.287 0.082 0.000 0.825 6 K CB 1.817 34.352 32.500 0.059 0.000 1.119 6 K HN 0.717 nan 8.250 nan 0.000 0.430 7 A N 1.946 124.830 122.820 0.107 0.000 2.119 7 A HA -0.030 4.288 4.320 -0.003 0.000 0.217 7 A C 1.709 179.336 177.584 0.072 0.000 1.153 7 A CA 1.710 53.809 52.037 0.103 0.000 0.692 7 A CB -0.559 18.492 19.000 0.086 0.000 0.799 7 A HN 0.701 nan 8.150 nan 0.000 0.458 8 A N -0.451 122.407 122.820 0.063 0.000 2.119 8 A HA -0.021 4.297 4.320 -0.003 0.000 0.217 8 A C 1.178 178.792 177.584 0.050 0.000 1.153 8 A CA 1.302 53.369 52.037 0.050 0.000 0.692 8 A CB -0.145 18.881 19.000 0.043 0.000 0.799 8 A HN 0.362 nan 8.150 nan 0.000 0.458 9 D N -0.569 119.870 120.400 0.064 0.000 2.342 9 D HA 0.150 4.788 4.640 -0.003 0.000 0.221 9 D C -0.089 176.243 176.300 0.053 0.000 1.101 9 D CA -0.196 53.841 54.000 0.062 0.000 0.837 9 D CB 0.093 40.942 40.800 0.082 0.000 0.938 9 D HN 0.286 nan 8.370 nan 0.000 0.508 10 L N 1.825 123.077 121.223 0.048 0.000 2.477 10 L HA 0.047 4.386 4.340 -0.003 0.000 0.272 10 L C 0.121 177.001 176.870 0.017 0.000 1.157 10 L CA 0.361 55.219 54.840 0.030 0.000 0.889 10 L CB 0.301 42.378 42.059 0.030 0.000 1.158 10 L HN -0.109 nan 8.230 nan 0.000 0.473 11 Q N 4.277 124.082 119.800 0.009 0.000 2.230 11 Q HA 0.568 4.907 4.340 -0.003 0.000 0.253 11 Q C -1.246 174.752 176.000 -0.003 0.000 0.919 11 Q CA -0.761 55.045 55.803 0.005 0.000 0.908 11 Q CB 2.301 31.043 28.738 0.006 0.000 1.245 11 Q HN 0.553 nan 8.270 nan 0.000 0.437 12 L N 1.594 122.814 121.223 -0.005 0.000 2.376 12 L HA 0.392 4.730 4.340 -0.003 0.000 0.275 12 L C -1.305 175.563 176.870 -0.004 0.000 0.987 12 L CA -0.083 54.747 54.840 -0.016 0.000 0.828 12 L CB 1.886 43.927 42.059 -0.031 0.000 1.249 12 L HN 0.665 nan 8.230 nan 0.000 0.409 13 E N 5.014 125.221 120.200 0.012 0.000 2.186 13 E HA 0.332 4.680 4.350 -0.003 0.000 0.255 13 E C -1.153 175.505 176.600 0.097 0.000 0.881 13 E CA -0.830 55.595 56.400 0.042 0.000 0.752 13 E CB 1.362 31.088 29.700 0.043 0.000 1.176 13 E HN 0.697 nan 8.360 nan 0.000 0.421 14 M N 2.418 122.074 119.600 0.093 0.000 2.241 14 M HA 0.130 4.609 4.480 -0.003 0.000 0.335 14 M C 0.343 176.792 176.300 0.249 0.000 1.122 14 M CA 0.271 55.698 55.300 0.212 0.000 1.164 14 M CB 1.357 34.023 32.600 0.111 0.000 1.459 14 M HN 0.365 nan 8.290 nan 0.000 0.461 15 T N 1.883 116.650 114.554 0.356 0.000 2.919 15 T HA 0.122 4.471 4.350 -0.003 0.000 0.302 15 T C 0.661 175.391 174.700 0.049 0.000 1.031 15 T CA 0.113 62.247 62.100 0.056 0.000 1.127 15 T CB 0.415 69.170 68.868 -0.188 0.000 0.952 15 T HN 0.728 nan 8.240 nan 0.000 0.540 16 Q N 2.076 121.884 119.800 0.014 0.000 2.319 16 Q HA 0.149 4.488 4.340 -0.003 0.000 0.209 16 Q C 0.245 176.247 176.000 0.002 0.000 0.884 16 Q CA 0.300 56.112 55.803 0.015 0.000 0.938 16 Q CB 0.402 29.147 28.738 0.011 0.000 1.098 16 Q HN 0.639 nan 8.270 nan 0.000 0.517 17 K N 0.960 121.347 120.400 -0.022 0.000 2.920 17 K HA 0.356 4.674 4.320 -0.003 0.000 0.175 17 K C -2.892 173.669 176.600 -0.065 0.000 1.099 17 K CA -1.514 54.757 56.287 -0.027 0.000 0.939 17 K CB 0.937 33.423 32.500 -0.023 0.000 1.148 17 K HN -0.185 nan 8.250 nan 0.000 0.613 18 P HA 0.039 nan 4.420 nan 0.000 0.276 18 P C -0.888 176.464 177.300 0.086 0.000 1.235 18 P CA 0.038 63.137 63.100 -0.002 0.000 0.772 18 P CB 0.493 32.235 31.700 0.070 0.000 0.871 19 H N 0.637 119.796 119.070 0.149 0.000 2.544 19 H HA 0.417 4.971 4.556 -0.003 0.000 0.342 19 H C 1.181 176.599 175.328 0.151 0.000 1.185 19 H CA -1.098 55.028 56.048 0.129 0.000 1.264 19 H CB 0.168 29.990 29.762 0.100 0.000 1.607 19 H HN 0.207 nan 8.280 nan 0.000 0.550 20 K N 0.225 120.748 120.400 0.204 0.000 3.013 20 K HA -0.411 3.907 4.320 -0.003 0.000 0.277 20 K C -0.282 176.303 176.600 -0.025 0.000 0.694 20 K CA 2.554 58.877 56.287 0.061 0.000 1.164 20 K CB -0.896 31.607 32.500 0.004 0.000 0.824 20 K HN 0.915 nan 8.250 nan 0.000 0.710 21 K N 0.303 120.662 120.400 -0.068 0.000 6.703 21 K HA -0.114 4.205 4.320 -0.003 0.000 0.800 21 K C -2.700 173.786 176.600 -0.190 0.000 2.378 21 K CA 0.202 56.279 56.287 -0.350 0.000 1.724 21 K CB -0.357 31.749 32.500 -0.656 0.000 2.267 21 K HN 0.217 nan 8.250 nan 0.000 0.261 22 P HA 0.067 nan 4.420 nan 0.000 0.271 22 P C 0.913 178.159 177.300 -0.090 0.000 1.233 22 P CA 0.202 63.256 63.100 -0.077 0.000 0.789 22 P CB 0.675 32.354 31.700 -0.034 0.000 0.951 23 G N 1.283 110.047 108.800 -0.060 0.000 2.511 23 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.216 23 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.216 23 G C -0.665 174.206 174.900 -0.048 0.000 1.218 23 G CA 1.020 46.088 45.100 -0.054 0.000 0.788 23 G HN 0.569 nan 8.290 nan 0.000 0.560 24 P HA -0.318 nan 4.420 nan 0.000 0.232 24 P C 1.435 178.722 177.300 -0.020 0.000 0.720 24 P CA 3.387 66.475 63.100 -0.020 0.000 1.130 24 P CB -1.000 30.691 31.700 -0.015 0.000 0.631 25 G N -2.685 106.100 108.800 -0.025 0.000 2.162 25 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.260 25 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.260 25 G C 0.594 175.483 174.900 -0.018 0.000 0.976 25 G CA 1.202 46.287 45.100 -0.025 0.000 0.655 25 G HN 0.624 nan 8.290 nan 0.000 0.533 26 E N -0.983 119.210 120.200 -0.013 0.000 3.869 26 E HA -0.262 4.086 4.350 -0.003 0.000 0.266 26 E C -1.651 174.945 176.600 -0.007 0.000 1.286 26 E CA 2.288 58.683 56.400 -0.009 0.000 2.002 26 E CB -2.149 27.546 29.700 -0.009 0.000 1.775 26 E HN 0.606 nan 8.360 nan 0.000 0.302 27 P HA 0.312 nan 4.420 nan 0.000 0.284 27 P C -0.598 176.693 177.300 -0.015 0.000 1.432 27 P CA 0.099 63.194 63.100 -0.008 0.000 0.929 27 P CB 0.162 31.857 31.700 -0.008 0.000 1.158 28 L N 3.998 125.215 121.223 -0.010 0.000 2.399 28 L HA 0.157 4.495 4.340 -0.003 0.000 0.257 28 L C -0.002 176.855 176.870 -0.022 0.000 1.236 28 L CA -0.665 54.163 54.840 -0.021 0.000 1.144 28 L CB 0.155 42.211 42.059 -0.005 0.000 1.379 28 L HN 0.126 nan 8.230 nan 0.000 0.414 29 V N 2.087 121.979 119.914 -0.037 0.000 2.585 29 V HA -0.098 4.020 4.120 -0.003 0.000 0.296 29 V C 0.420 176.482 176.094 -0.053 0.000 1.035 29 V CA -0.299 61.989 62.300 -0.020 0.000 1.084 29 V CB 0.365 32.171 31.823 -0.028 0.000 0.953 29 V HN 0.340 nan 8.190 nan 0.000 0.483 30 F N 4.501 124.370 119.950 -0.135 0.000 2.612 30 F HA 0.411 4.936 4.527 -0.003 0.000 0.389 30 F C 1.369 177.039 175.800 -0.215 0.000 1.055 30 F CA 0.960 58.846 58.000 -0.192 0.000 1.232 30 F CB 0.104 38.986 39.000 -0.196 0.000 1.044 30 F HN 0.879 nan 8.300 nan 0.000 0.560 31 G N 4.901 113.045 108.800 -1.092 0.000 2.233 31 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.270 31 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.270 31 G C 0.974 175.499 174.900 -0.626 0.000 1.011 31 G CA 0.734 45.289 45.100 -0.908 0.000 0.762 31 G HN 0.737 nan 8.290 nan 0.000 0.511 32 K N -0.954 119.106 120.400 -0.566 0.000 2.367 32 K HA 0.111 4.429 4.320 -0.003 0.000 0.195 32 K C 0.423 176.689 176.600 -0.557 0.000 1.060 32 K CA 0.711 56.763 56.287 -0.392 0.000 1.022 32 K CB 0.639 33.029 32.500 -0.183 0.000 0.894 32 K HN 0.336 nan 8.250 nan 0.000 0.540 33 T N 1.209 115.316 114.554 -0.745 0.000 2.779 33 T HA 0.462 4.810 4.350 -0.003 0.000 0.280 33 T C -0.701 173.408 174.700 -0.984 0.000 0.987 33 T CA -0.435 61.297 62.100 -0.615 0.000 0.966 33 T CB 0.668 69.369 68.868 -0.279 0.000 0.933 33 T HN -0.142 nan 8.240 nan 0.000 0.442 34 F N 1.477 121.145 119.950 -0.470 0.000 2.538 34 F HA 0.547 5.072 4.527 -0.003 0.000 0.325 34 F C 1.332 176.559 175.800 -0.954 0.000 1.066 34 F CA -1.071 56.512 58.000 -0.694 0.000 0.946 34 F CB 1.566 39.923 39.000 -1.071 0.000 1.199 34 F HN 0.542 nan 8.300 nan 0.000 0.473 35 T N -2.677 111.372 114.554 -0.842 0.000 2.788 35 T HA 0.131 4.479 4.350 -0.003 0.000 0.280 35 T C 0.669 174.920 174.700 -0.749 0.000 0.984 35 T CA -0.630 60.600 62.100 -1.450 0.000 0.972 35 T CB 0.775 68.957 68.868 -1.143 0.000 1.039 35 T HN 0.505 nan 8.240 nan 0.000 0.530 36 D N 0.143 120.174 120.400 -0.614 0.000 2.178 36 D HA 0.018 4.656 4.640 -0.003 0.000 0.202 36 D C 0.452 176.473 176.300 -0.465 0.000 0.974 36 D CA 1.456 55.233 54.000 -0.371 0.000 0.841 36 D CB -0.129 40.575 40.800 -0.159 0.000 0.953 36 D HN 0.684 nan 8.370 nan 0.000 0.478 37 H N -1.551 117.508 119.070 -0.018 0.000 2.797 37 H HA 0.570 5.124 4.556 -0.003 0.000 0.362 37 H C 0.107 175.490 175.328 0.093 0.000 1.183 37 H CA -0.903 55.174 56.048 0.048 0.000 1.197 37 H CB 1.759 31.537 29.762 0.026 0.000 1.835 37 H HN -0.173 nan 8.280 nan 0.000 0.567 38 M N 0.764 120.478 119.600 0.189 0.000 2.531 38 M HA 0.482 4.960 4.480 -0.003 0.000 0.286 38 M C -1.915 174.420 176.300 0.059 0.000 1.232 38 M CA -1.266 54.100 55.300 0.110 0.000 0.877 38 M CB 2.471 35.077 32.600 0.009 0.000 1.726 38 M HN 0.409 nan 8.290 nan 0.000 0.463 39 L N 2.481 123.729 121.223 0.041 0.000 2.325 39 L HA 0.780 5.118 4.340 -0.003 0.000 0.279 39 L C -1.398 175.469 176.870 -0.005 0.000 1.054 39 L CA -0.080 54.756 54.840 -0.007 0.000 0.804 39 L CB 1.701 43.736 42.059 -0.040 0.000 1.200 39 L HN 0.965 nan 8.230 nan 0.000 0.436 40 M N 4.927 124.499 119.600 -0.048 0.000 2.271 40 M HA 0.609 5.087 4.480 -0.003 0.000 0.285 40 M C -1.878 174.368 176.300 -0.090 0.000 1.059 40 M CA -0.559 54.721 55.300 -0.033 0.000 0.940 40 M CB 2.132 34.712 32.600 -0.033 0.000 1.636 40 M HN 0.376 nan 8.290 nan 0.000 0.460 41 V N 2.480 122.344 119.914 -0.082 0.000 2.686 41 V HA 0.519 4.637 4.120 -0.003 0.000 0.306 41 V C -0.803 175.403 176.094 0.186 0.000 1.065 41 V CA -0.889 61.361 62.300 -0.083 0.000 0.894 41 V CB 2.025 33.524 31.823 -0.540 0.000 1.004 41 V HN 0.803 nan 8.190 nan 0.000 0.424 42 E N 2.141 122.476 120.200 0.224 0.000 2.212 42 E HA 0.555 4.904 4.350 -0.003 0.000 0.270 42 E C -1.607 175.147 176.600 0.256 0.000 0.956 42 E CA -0.610 55.919 56.400 0.215 0.000 0.825 42 E CB 2.856 32.613 29.700 0.095 0.000 1.167 42 E HN 0.682 nan 8.360 nan 0.000 0.400 43 W N 2.752 123.941 121.300 -0.185 0.000 3.032 43 W HA 0.330 4.988 4.660 -0.003 0.000 0.335 43 W C -1.279 175.070 176.519 -0.283 0.000 1.154 43 W CA -0.298 56.772 57.345 -0.458 0.000 1.204 43 W CB 1.221 29.966 29.460 -1.192 0.000 1.416 43 W HN 0.646 nan 8.180 nan 0.000 0.521 44 N N 0.792 118.798 118.700 -1.157 0.000 2.972 44 N HA 0.266 5.004 4.740 -0.003 0.000 0.262 44 N C 0.016 174.466 175.510 -1.766 0.000 1.478 44 N CA -0.246 52.120 53.050 -1.141 0.000 0.841 44 N CB 0.638 38.815 38.487 -0.516 0.000 1.512 44 N HN 0.363 nan 8.380 nan 0.000 0.548 45 D N -0.709 119.057 120.400 -1.057 0.000 2.354 45 D HA -0.145 4.493 4.640 -0.003 0.000 0.216 45 D C 0.643 176.674 176.300 -0.449 0.000 0.970 45 D CA 1.282 54.867 54.000 -0.691 0.000 0.905 45 D CB -0.055 40.552 40.800 -0.321 0.000 0.903 45 D HN 0.604 nan 8.370 nan 0.000 0.508 46 K N -0.379 119.752 120.400 -0.448 0.000 2.379 46 K HA 0.341 4.659 4.320 -0.003 0.000 0.194 46 K C 0.868 177.347 176.600 -0.203 0.000 1.031 46 K CA 0.475 56.613 56.287 -0.248 0.000 1.037 46 K CB 0.633 33.023 32.500 -0.184 0.000 0.824 46 K HN 0.299 nan 8.250 nan 0.000 0.516 47 G N 0.479 109.048 108.800 -0.385 0.000 2.331 47 G HA2 -0.133 3.826 3.960 -0.003 0.000 0.402 47 G HA3 -0.133 3.826 3.960 -0.003 0.000 0.402 47 G C -1.850 172.981 174.900 -0.115 0.000 1.275 47 G CA -1.137 43.887 45.100 -0.127 0.000 1.003 47 G HN 0.134 nan 8.290 nan 0.000 0.500 48 W N 0.685 122.150 121.300 0.275 0.000 2.261 48 W HA 0.546 5.204 4.660 -0.003 0.000 0.323 48 W C 1.079 177.708 176.519 0.185 0.000 1.243 48 W CA 0.778 58.333 57.345 0.349 0.000 1.210 48 W CB 1.359 31.124 29.460 0.508 0.000 1.149 48 W HN 0.878 nan 8.180 nan 0.000 0.562 49 G N 0.868 109.932 108.800 0.438 0.000 2.525 49 G HA2 0.274 4.233 3.960 -0.003 0.000 0.287 49 G HA3 0.274 4.233 3.960 -0.003 0.000 0.287 49 G C -0.899 174.138 174.900 0.229 0.000 1.350 49 G CA -0.814 44.430 45.100 0.240 0.000 1.039 49 G HN 0.465 nan 8.290 nan 0.000 0.513 50 Q N 1.111 120.988 119.800 0.129 0.000 2.304 50 Q HA 0.189 4.528 4.340 -0.003 0.000 0.260 50 Q C -1.997 174.018 176.000 0.025 0.000 0.965 50 Q CA -1.279 54.578 55.803 0.091 0.000 0.898 50 Q CB 1.316 30.091 28.738 0.062 0.000 1.196 50 Q HN 0.318 nan 8.270 nan 0.000 0.402 51 P HA 0.117 nan 4.420 nan 0.000 0.275 51 P C -1.056 176.206 177.300 -0.064 0.000 1.228 51 P CA -0.097 62.919 63.100 -0.140 0.000 0.786 51 P CB 0.877 32.472 31.700 -0.176 0.000 0.927 52 R N 2.685 123.140 120.500 -0.076 0.000 2.533 52 R HA 0.496 4.835 4.340 -0.003 0.000 0.288 52 R C -0.940 175.342 176.300 -0.031 0.000 1.039 52 R CA -0.734 55.343 56.100 -0.037 0.000 0.909 52 R CB 1.123 31.408 30.300 -0.025 0.000 1.195 52 R HN 0.410 nan 8.270 nan 0.000 0.438 53 I N 5.688 126.248 120.570 -0.016 0.000 2.304 53 I HA 0.179 4.347 4.170 -0.003 0.000 0.291 53 I C 0.055 176.191 176.117 0.033 0.000 1.018 53 I CA -0.131 61.170 61.300 0.001 0.000 1.260 53 I CB 1.371 39.354 38.000 -0.028 0.000 1.390 53 I HN 0.608 nan 8.210 nan 0.000 0.475 54 Q N 6.780 126.623 119.800 0.072 0.000 2.528 54 Q HA 0.668 5.006 4.340 -0.003 0.000 0.289 54 Q C -2.904 173.188 176.000 0.153 0.000 1.091 54 Q CA -2.406 53.454 55.803 0.095 0.000 0.797 54 Q CB 1.665 30.411 28.738 0.013 0.000 1.466 54 Q HN 0.170 nan 8.270 nan 0.000 0.436 55 P HA 0.004 nan 4.420 nan 0.000 0.269 55 P C -1.129 176.143 177.300 -0.047 0.000 1.215 55 P CA -0.121 62.948 63.100 -0.051 0.000 0.780 55 P CB 0.231 31.888 31.700 -0.073 0.000 0.898 56 F N 3.475 123.299 119.950 -0.210 0.000 2.557 56 F HA 0.070 4.595 4.527 -0.003 0.000 0.384 56 F C 0.774 176.484 175.800 -0.151 0.000 1.057 56 F CA 0.923 58.824 58.000 -0.165 0.000 1.169 56 F CB -0.052 38.858 39.000 -0.151 0.000 1.070 56 F HN 0.251 nan 8.300 nan 0.000 0.554 57 Q N 4.068 123.596 119.800 -0.452 0.000 2.565 57 Q HA 0.439 4.777 4.340 -0.003 0.000 0.294 57 Q C -1.322 174.402 176.000 -0.459 0.000 1.005 57 Q CA -1.400 54.215 55.803 -0.313 0.000 0.771 57 Q CB 1.122 29.743 28.738 -0.195 0.000 1.486 57 Q HN 0.417 nan 8.270 nan 0.000 0.422 58 N N 0.515 119.035 118.700 -0.300 0.000 2.444 58 N HA 0.304 5.042 4.740 -0.003 0.000 0.255 58 N C -0.487 174.840 175.510 -0.305 0.000 1.255 58 N CA 0.028 52.899 53.050 -0.299 0.000 0.933 58 N CB 0.497 38.875 38.487 -0.182 0.000 1.143 58 N HN 0.439 nan 8.380 nan 0.000 0.453 59 L N 0.659 121.688 121.223 -0.325 0.000 2.357 59 L HA 0.334 4.672 4.340 -0.003 0.000 0.273 59 L C 0.436 177.198 176.870 -0.180 0.000 1.080 59 L CA -0.382 54.282 54.840 -0.294 0.000 0.803 59 L CB 0.983 42.818 42.059 -0.373 0.000 1.174 59 L HN 0.327 nan 8.230 nan 0.000 0.443 60 T N 4.143 118.616 114.554 -0.134 0.000 2.821 60 T HA 0.574 4.922 4.350 -0.003 0.000 0.307 60 T C -0.260 174.410 174.700 -0.049 0.000 1.034 60 T CA -0.366 61.684 62.100 -0.083 0.000 0.953 60 T CB 0.370 69.197 68.868 -0.068 0.000 0.968 60 T HN 0.259 nan 8.240 nan 0.000 0.462 61 L N 2.817 124.021 121.223 -0.032 0.000 2.346 61 L HA 0.465 4.803 4.340 -0.003 0.000 0.276 61 L C 0.483 177.384 176.870 0.052 0.000 1.006 61 L CA -1.262 53.589 54.840 0.018 0.000 0.817 61 L CB 1.537 43.604 42.059 0.014 0.000 1.272 61 L HN 0.588 nan 8.230 nan 0.000 0.421 62 H N 4.093 123.161 119.070 -0.005 0.000 2.848 62 H HA 0.069 4.623 4.556 -0.003 0.000 0.341 62 H C -1.886 173.457 175.328 0.024 0.000 1.060 62 H CA -0.982 55.067 56.048 0.002 0.000 1.444 62 H CB 1.802 31.564 29.762 -0.002 0.000 1.446 62 H HN 0.358 nan 8.280 nan 0.000 0.583 63 P HA -0.091 nan 4.420 nan 0.000 0.221 63 P C 0.439 177.895 177.300 0.260 0.000 1.145 63 P CA 1.587 64.705 63.100 0.029 0.000 0.795 63 P CB 0.222 31.870 31.700 -0.085 0.000 0.775 64 A N -1.352 121.673 122.820 0.342 0.000 2.345 64 A HA 0.156 4.474 4.320 -0.003 0.000 0.225 64 A C 1.005 178.591 177.584 0.004 0.000 1.243 64 A CA -0.050 52.029 52.037 0.070 0.000 0.875 64 A CB -0.732 18.316 19.000 0.080 0.000 0.929 64 A HN 0.113 nan 8.150 nan 0.000 0.502 65 S N 1.105 116.911 115.700 0.177 0.000 2.596 65 S HA 0.069 4.538 4.470 -0.003 0.000 0.298 65 S C 1.623 176.310 174.600 0.146 0.000 1.255 65 S CA 0.388 58.666 58.200 0.131 0.000 1.083 65 S CB 0.185 63.466 63.200 0.136 0.000 0.837 65 S HN 0.793 nan 8.310 nan 0.000 0.499 66 S N 3.743 119.507 115.700 0.106 0.000 2.465 66 S HA -0.149 4.319 4.470 -0.003 0.000 0.241 66 S C 1.914 176.604 174.600 0.149 0.000 1.000 66 S CA 1.132 59.424 58.200 0.152 0.000 0.964 66 S CB -0.714 62.607 63.200 0.202 0.000 0.763 66 S HN 0.946 nan 8.310 nan 0.000 0.512 67 S N 1.819 117.596 115.700 0.128 0.000 2.428 67 S HA 0.152 4.621 4.470 -0.003 0.000 0.230 67 S C 1.643 176.290 174.600 0.079 0.000 1.014 67 S CA 0.592 58.860 58.200 0.112 0.000 0.957 67 S CB -0.619 62.651 63.200 0.116 0.000 0.784 67 S HN 0.560 nan 8.310 nan 0.000 0.499 68 L N -0.248 121.016 121.223 0.069 0.000 2.463 68 L HA 0.270 4.608 4.340 -0.003 0.000 0.219 68 L C 2.523 179.273 176.870 -0.199 0.000 1.088 68 L CA 0.491 55.308 54.840 -0.037 0.000 0.849 68 L CB -0.292 41.736 42.059 -0.052 0.000 1.012 68 L HN 0.385 nan 8.230 nan 0.000 0.468 69 H N -1.604 117.318 119.070 -0.246 0.000 2.460 69 H HA 0.107 4.661 4.556 -0.003 0.000 0.297 69 H C 0.668 175.639 175.328 -0.596 0.000 1.023 69 H CA 0.909 56.638 56.048 -0.532 0.000 1.321 69 H CB 0.721 29.929 29.762 -0.925 0.000 1.455 69 H HN 0.218 nan 8.280 nan 0.000 0.539 70 Y N 0.293 120.697 120.300 0.174 0.000 2.660 70 Y HA 0.234 4.782 4.550 -0.003 0.000 0.254 70 Y C 0.955 176.906 175.900 0.085 0.000 1.176 70 Y CA -0.555 57.610 58.100 0.109 0.000 1.195 70 Y CB 0.598 39.111 38.460 0.089 0.000 1.190 70 Y HN -0.052 nan 8.280 nan 0.000 0.535 71 S N 0.918 116.708 115.700 0.150 0.000 3.559 71 S HA -0.215 4.253 4.470 -0.003 0.000 0.369 71 S C -0.102 174.576 174.600 0.130 0.000 0.987 71 S CA 0.089 58.366 58.200 0.128 0.000 1.187 71 S CB -1.432 61.840 63.200 0.121 0.000 0.914 71 S HN 0.485 nan 8.310 nan 0.000 0.480 72 L N 2.563 123.868 121.223 0.136 0.000 2.399 72 L HA 0.325 4.664 4.340 -0.003 0.000 0.257 72 L C 0.572 177.502 176.870 0.100 0.000 1.236 72 L CA 0.111 55.016 54.840 0.109 0.000 1.144 72 L CB -0.178 41.950 42.059 0.115 0.000 1.379 72 L HN 0.562 nan 8.230 nan 0.000 0.414 73 Q N 3.210 123.072 119.800 0.103 0.000 2.353 73 Q HA 0.764 5.102 4.340 -0.003 0.000 0.275 73 Q C -1.393 174.690 176.000 0.138 0.000 1.029 73 Q CA -1.113 54.760 55.803 0.117 0.000 0.848 73 Q CB 2.582 31.401 28.738 0.136 0.000 1.390 73 Q HN 0.306 nan 8.270 nan 0.000 0.401 74 L N -1.016 120.286 121.223 0.131 0.000 2.479 74 L HA 0.933 5.272 4.340 -0.003 0.000 0.255 74 L C -1.218 175.757 176.870 0.175 0.000 1.026 74 L CA -0.955 53.964 54.840 0.132 0.000 0.842 74 L CB 1.814 43.895 42.059 0.038 0.000 1.444 74 L HN 0.771 nan 8.230 nan 0.000 0.409 75 F N -2.063 117.872 119.950 -0.026 0.000 2.685 75 F HA 0.949 5.474 4.527 -0.002 0.000 0.315 75 F C -0.874 174.897 175.800 -0.048 0.000 1.126 75 F CA -0.582 57.374 58.000 -0.072 0.000 0.950 75 F CB 1.468 40.423 39.000 -0.075 0.000 1.360 75 F HN 0.572 nan 8.300 nan 0.000 0.469 76 E N -0.233 119.994 120.200 0.045 0.000 2.433 76 E HA 0.714 5.062 4.350 -0.003 0.000 0.273 76 E C -1.308 175.330 176.600 0.063 0.000 0.950 76 E CA -1.001 55.365 56.400 -0.056 0.000 0.796 76 E CB 2.124 31.772 29.700 -0.086 0.000 1.330 76 E HN 1.078 nan 8.360 nan 0.000 0.455 77 G N 1.205 109.986 108.800 -0.032 0.000 2.668 77 G HA2 0.570 4.528 3.960 -0.003 0.000 0.284 77 G HA3 0.570 4.528 3.960 -0.003 0.000 0.284 77 G C -0.603 174.177 174.900 -0.200 0.000 1.456 77 G CA -0.537 44.459 45.100 -0.174 0.000 1.214 77 G HN 0.281 nan 8.290 nan 0.000 0.568 78 M N 0.431 119.802 119.600 -0.382 0.000 2.631 78 M HA 0.743 5.221 4.480 -0.003 0.000 0.288 78 M C -1.343 174.824 176.300 -0.220 0.000 1.260 78 M CA -1.111 54.084 55.300 -0.175 0.000 0.842 78 M CB 2.589 35.119 32.600 -0.117 0.000 1.743 78 M HN 0.171 nan 8.290 nan 0.000 0.461 79 K N 0.755 121.111 120.400 -0.073 0.000 2.259 79 K HA 0.847 5.165 4.320 -0.003 0.000 0.249 79 K C -1.349 175.093 176.600 -0.263 0.000 0.942 79 K CA -0.728 55.423 56.287 -0.227 0.000 0.816 79 K CB 2.567 34.838 32.500 -0.383 0.000 1.155 79 K HN 0.827 nan 8.250 nan 0.000 0.428 80 A N 2.933 125.527 122.820 -0.376 0.000 2.318 80 A HA 0.708 5.027 4.320 -0.003 0.000 0.324 80 A C -1.283 176.051 177.584 -0.417 0.000 1.170 80 A CA -0.552 51.362 52.037 -0.205 0.000 0.810 80 A CB 0.180 19.136 19.000 -0.074 0.000 1.198 80 A HN 0.558 nan 8.150 nan 0.000 0.484 81 F N 1.101 121.032 119.950 -0.032 0.000 2.495 81 F HA 0.504 5.029 4.527 -0.003 0.000 0.327 81 F C 0.504 176.299 175.800 -0.007 0.000 1.103 81 F CA -0.501 57.432 58.000 -0.111 0.000 0.949 81 F CB 2.284 41.031 39.000 -0.422 0.000 1.142 81 F HN 0.496 nan 8.300 nan 0.000 0.457 82 K N 1.861 122.419 120.400 0.265 0.000 2.263 82 K HA 0.563 4.881 4.320 -0.003 0.000 0.272 82 K C 0.285 177.095 176.600 0.349 0.000 1.033 82 K CA -0.345 56.088 56.287 0.243 0.000 0.884 82 K CB 0.979 33.592 32.500 0.189 0.000 1.107 82 K HN 0.893 nan 8.250 nan 0.000 0.460 83 G N 2.053 111.017 108.800 0.273 0.000 2.535 83 G HA2 0.004 3.963 3.960 -0.003 0.000 0.282 83 G HA3 0.004 3.963 3.960 -0.003 0.000 0.282 83 G C 0.549 175.555 174.900 0.178 0.000 1.350 83 G CA -0.311 44.957 45.100 0.279 0.000 1.039 83 G HN 0.716 nan 8.290 nan 0.000 0.509 84 K N -0.388 120.091 120.400 0.131 0.000 2.026 84 K HA -0.124 4.194 4.320 -0.003 0.000 0.208 84 K C 1.773 178.412 176.600 0.066 0.000 1.048 84 K CA 1.782 58.114 56.287 0.076 0.000 0.929 84 K CB -0.138 32.395 32.500 0.055 0.000 0.713 84 K HN 0.564 nan 8.250 nan 0.000 0.439 85 D N -0.015 120.427 120.400 0.070 0.000 2.352 85 D HA -0.110 4.528 4.640 -0.003 0.000 0.232 85 D C 0.209 176.543 176.300 0.057 0.000 1.055 85 D CA 0.325 54.358 54.000 0.055 0.000 0.891 85 D CB 0.023 40.853 40.800 0.051 0.000 0.897 85 D HN 0.170 nan 8.370 nan 0.000 0.529 86 Q N -1.665 118.178 119.800 0.071 0.000 2.416 86 Q HA -0.253 4.086 4.340 -0.003 0.000 0.235 86 Q C -0.524 175.520 176.000 0.072 0.000 0.773 86 Q CA 0.909 56.755 55.803 0.071 0.000 1.286 86 Q CB -1.857 26.912 28.738 0.051 0.000 1.556 86 Q HN 0.485 nan 8.270 nan 0.000 0.650 87 Q N -0.045 119.802 119.800 0.077 0.000 2.279 87 Q HA 0.524 4.862 4.340 -0.003 0.000 0.256 87 Q C -0.999 175.055 176.000 0.089 0.000 0.937 87 Q CA -0.316 55.527 55.803 0.067 0.000 0.933 87 Q CB 1.192 29.964 28.738 0.057 0.000 1.189 87 Q HN 0.156 nan 8.270 nan 0.000 0.417 88 V N 5.767 125.726 119.914 0.075 0.000 2.498 88 V HA 0.508 4.626 4.120 -0.003 0.000 0.279 88 V C 0.043 176.187 176.094 0.082 0.000 1.048 88 V CA -0.337 62.017 62.300 0.090 0.000 0.967 88 V CB 1.127 32.995 31.823 0.075 0.000 0.988 88 V HN 0.738 nan 8.190 nan 0.000 0.473 89 R N 4.112 124.691 120.500 0.131 0.000 2.628 89 R HA 0.636 4.974 4.340 -0.003 0.000 0.288 89 R C -1.399 175.038 176.300 0.228 0.000 0.980 89 R CA -0.786 55.406 56.100 0.153 0.000 0.891 89 R CB 2.208 32.606 30.300 0.165 0.000 1.188 89 R HN 0.561 nan 8.270 nan 0.000 0.450 90 L N 2.696 124.050 121.223 0.219 0.000 2.312 90 L HA 0.402 4.740 4.340 -0.003 0.000 0.281 90 L C -0.463 176.546 176.870 0.232 0.000 1.070 90 L CA -0.619 54.340 54.840 0.199 0.000 0.805 90 L CB 0.754 42.877 42.059 0.107 0.000 1.174 90 L HN 0.481 nan 8.230 nan 0.000 0.434 91 F N 4.014 124.045 119.950 0.135 0.000 2.421 91 F HA 0.272 4.797 4.527 -0.002 0.000 0.358 91 F C 0.778 176.567 175.800 -0.018 0.000 1.115 91 F CA -0.643 57.426 58.000 0.116 0.000 1.160 91 F CB 0.029 39.151 39.000 0.204 0.000 1.123 91 F HN 0.442 nan 8.300 nan 0.000 0.508 92 R N 5.008 125.179 120.500 -0.548 0.000 3.118 92 R HA -0.183 4.155 4.340 -0.003 0.000 0.238 92 R C -1.985 174.116 176.300 -0.333 0.000 0.884 92 R CA 0.545 56.402 56.100 -0.405 0.000 0.601 92 R CB -1.437 28.424 30.300 -0.731 0.000 1.009 92 R HN 0.538 nan 8.270 nan 0.000 0.478 93 P HA -0.191 nan 4.420 nan 0.000 0.225 93 P C 1.038 178.056 177.300 -0.470 0.000 1.148 93 P CA 1.047 63.816 63.100 -0.552 0.000 0.779 93 P CB -0.114 31.144 31.700 -0.737 0.000 0.780 94 W N 0.193 121.361 121.300 -0.219 0.000 2.363 94 W HA -0.032 4.627 4.660 -0.001 0.000 0.296 94 W C 2.253 178.680 176.519 -0.153 0.000 1.212 94 W CA 0.488 57.722 57.345 -0.185 0.000 1.260 94 W CB -1.233 28.131 29.460 -0.161 0.000 1.131 94 W HN -0.031 nan 8.180 nan 0.000 0.530 95 L N 0.371 121.634 121.223 0.067 0.000 2.141 95 L HA -0.188 4.150 4.340 -0.003 0.000 0.209 95 L C 2.195 179.036 176.870 -0.048 0.000 1.094 95 L CA 1.046 55.875 54.840 -0.019 0.000 0.763 95 L CB -0.901 41.111 42.059 -0.079 0.000 0.908 95 L HN 0.013 nan 8.230 nan 0.000 0.437 96 N N -0.189 118.467 118.700 -0.074 0.000 2.188 96 N HA -0.118 4.620 4.740 -0.003 0.000 0.184 96 N C 1.874 177.357 175.510 -0.044 0.000 1.018 96 N CA 1.177 54.182 53.050 -0.074 0.000 0.858 96 N CB -0.004 38.421 38.487 -0.103 0.000 0.989 96 N HN 0.289 nan 8.380 nan 0.000 0.426 97 M N 1.130 120.707 119.600 -0.039 0.000 2.132 97 M HA -0.080 4.398 4.480 -0.003 0.000 0.263 97 M C 1.212 177.524 176.300 0.020 0.000 1.065 97 M CA 1.201 56.517 55.300 0.027 0.000 1.122 97 M CB -0.988 31.615 32.600 0.006 0.000 1.365 97 M HN -0.009 nan 8.290 nan 0.000 0.411 98 D N -0.126 120.265 120.400 -0.014 0.000 2.117 98 D HA -0.153 4.485 4.640 -0.003 0.000 0.197 98 D C 2.127 178.405 176.300 -0.036 0.000 0.987 98 D CA 1.130 55.106 54.000 -0.040 0.000 0.829 98 D CB -0.321 40.458 40.800 -0.035 0.000 0.961 98 D HN 0.334 nan 8.370 nan 0.000 0.460 99 R N -0.062 120.421 120.500 -0.029 0.000 2.092 99 R HA 0.010 4.348 4.340 -0.003 0.000 0.231 99 R C 2.293 178.601 176.300 0.012 0.000 1.119 99 R CA 0.672 56.757 56.100 -0.027 0.000 0.970 99 R CB -0.163 30.102 30.300 -0.058 0.000 0.864 99 R HN 0.129 nan 8.270 nan 0.000 0.440 100 M N 0.222 119.845 119.600 0.038 0.000 2.132 100 M HA -0.159 4.320 4.480 -0.003 0.000 0.263 100 M C 1.883 178.285 176.300 0.169 0.000 1.065 100 M CA 1.348 56.717 55.300 0.115 0.000 1.122 100 M CB 0.012 32.727 32.600 0.190 0.000 1.365 100 M HN 0.266 nan 8.290 nan 0.000 0.411 101 L N 0.401 121.655 121.223 0.052 0.000 2.093 101 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 101 L C 2.315 179.141 176.870 -0.074 0.000 1.085 101 L CA 1.788 56.526 54.840 -0.170 0.000 0.755 101 L CB -0.528 41.288 42.059 -0.405 0.000 0.904 101 L HN 0.221 nan 8.230 nan 0.000 0.435 102 R N -1.327 119.168 120.500 -0.008 0.000 2.096 102 R HA -0.095 4.243 4.340 -0.003 0.000 0.235 102 R C 2.266 178.629 176.300 0.106 0.000 1.127 102 R CA 1.428 57.572 56.100 0.074 0.000 0.968 102 R CB -0.389 29.987 30.300 0.126 0.000 0.861 102 R HN 0.357 nan 8.270 nan 0.000 0.440 103 S N 0.629 116.396 115.700 0.112 0.000 2.383 103 S HA -0.097 4.371 4.470 -0.003 0.000 0.227 103 S C 2.034 176.604 174.600 -0.050 0.000 1.026 103 S CA 1.113 59.339 58.200 0.043 0.000 0.981 103 S CB -0.063 63.171 63.200 0.057 0.000 0.818 103 S HN 0.462 nan 8.310 nan 0.000 0.472 104 A N 1.599 124.427 122.820 0.013 0.000 1.877 104 A HA -0.061 4.258 4.320 -0.003 0.000 0.216 104 A C 2.134 179.680 177.584 -0.064 0.000 1.186 104 A CA 1.471 53.520 52.037 0.020 0.000 0.620 104 A CB -0.611 18.476 19.000 0.143 0.000 0.822 104 A HN 0.474 nan 8.150 nan 0.000 0.443 105 M N -1.638 117.910 119.600 -0.088 0.000 2.229 105 M HA -0.111 4.367 4.480 -0.003 0.000 0.264 105 M C 2.284 178.490 176.300 -0.157 0.000 1.063 105 M CA 1.644 56.878 55.300 -0.111 0.000 1.114 105 M CB -0.175 32.370 32.600 -0.091 0.000 1.387 105 M HN 0.329 nan 8.290 nan 0.000 0.420 106 R N 1.002 121.348 120.500 -0.257 0.000 2.115 106 R HA 0.018 4.356 4.340 -0.003 0.000 0.230 106 R C 1.309 177.454 176.300 -0.259 0.000 1.111 106 R CA 1.319 57.180 56.100 -0.398 0.000 0.976 106 R CB -0.411 29.327 30.300 -0.938 0.000 0.870 106 R HN 0.369 nan 8.270 nan 0.000 0.445 107 L N -0.753 120.360 121.223 -0.184 0.000 2.653 107 L HA 0.123 4.461 4.340 -0.003 0.000 0.231 107 L C 0.047 176.870 176.870 -0.079 0.000 1.153 107 L CA -0.252 54.524 54.840 -0.107 0.000 0.933 107 L CB 0.100 42.120 42.059 -0.065 0.000 1.175 107 L HN 0.225 nan 8.230 nan 0.000 0.473 108 C N 0.620 119.863 119.300 -0.095 0.000 4.365 108 C HA -0.189 4.269 4.460 -0.003 0.000 0.299 108 C C 0.869 175.790 174.990 -0.115 0.000 1.409 108 C CA -0.029 58.936 59.018 -0.088 0.000 2.007 108 C CB -3.190 24.514 27.740 -0.060 0.000 1.264 108 C HN 0.357 nan 8.230 nan 0.000 0.777 109 L N 1.957 123.103 121.223 -0.127 0.000 2.360 109 L HA 0.491 4.829 4.340 -0.003 0.000 0.271 109 L C -1.298 175.405 176.870 -0.279 0.000 1.057 109 L CA -1.637 53.093 54.840 -0.183 0.000 0.803 109 L CB 0.752 42.767 42.059 -0.073 0.000 1.207 109 L HN 0.025 nan 8.230 nan 0.000 0.445 110 P HA -0.047 nan 4.420 nan 0.000 0.264 110 P C -0.480 176.822 177.300 0.003 0.000 1.183 110 P CA 0.053 62.757 63.100 -0.660 0.000 0.763 110 P CB 0.957 31.619 31.700 -1.732 0.000 0.807 111 S N 2.356 118.065 115.700 0.016 0.000 2.603 111 S HA 0.630 5.098 4.470 -0.003 0.000 0.268 111 S C -0.435 174.348 174.600 0.304 0.000 1.317 111 S CA -0.474 57.740 58.200 0.023 0.000 1.012 111 S CB -0.425 62.736 63.200 -0.066 0.000 0.926 111 S HN 0.386 nan 8.310 nan 0.000 0.539 112 F N 0.188 120.160 119.950 0.036 0.000 2.685 112 F HA 0.516 5.041 4.527 -0.002 0.000 0.315 112 F C -0.760 174.871 175.800 -0.281 0.000 1.126 112 F CA -1.325 56.543 58.000 -0.220 0.000 0.950 112 F CB 0.739 39.476 39.000 -0.438 0.000 1.360 112 F HN 0.399 nan 8.300 nan 0.000 0.469 113 D N 1.686 121.912 120.400 -0.291 0.000 2.317 113 D HA 0.166 4.804 4.640 -0.003 0.000 0.252 113 D C 0.430 176.649 176.300 -0.135 0.000 1.174 113 D CA -0.024 53.829 54.000 -0.245 0.000 0.866 113 D CB 1.495 42.146 40.800 -0.247 0.000 1.127 113 D HN 0.701 nan 8.370 nan 0.000 0.467 114 K N 2.863 123.196 120.400 -0.112 0.000 2.097 114 K HA -0.099 4.219 4.320 -0.003 0.000 0.206 114 K C 1.912 178.508 176.600 -0.007 0.000 1.049 114 K CA 0.953 57.239 56.287 -0.001 0.000 0.933 114 K CB 0.213 32.683 32.500 -0.050 0.000 0.717 114 K HN 0.495 nan 8.250 nan 0.000 0.442 115 L N 0.878 122.084 121.223 -0.029 0.000 2.217 115 L HA -0.110 4.228 4.340 -0.003 0.000 0.211 115 L C 2.222 179.074 176.870 -0.030 0.000 1.107 115 L CA 0.728 55.562 54.840 -0.011 0.000 0.783 115 L CB -0.228 41.847 42.059 0.026 0.000 0.919 115 L HN 0.152 nan 8.230 nan 0.000 0.442 116 E N 0.096 120.245 120.200 -0.084 0.000 2.107 116 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 116 E C 2.112 178.700 176.600 -0.019 0.000 0.982 116 E CA 0.875 57.215 56.400 -0.102 0.000 0.809 116 E CB -0.141 29.393 29.700 -0.278 0.000 0.756 116 E HN 0.272 nan 8.360 nan 0.000 0.459 117 L N 0.977 122.182 121.223 -0.031 0.000 2.056 117 L HA -0.098 4.240 4.340 -0.003 0.000 0.207 117 L C 2.236 179.111 176.870 0.008 0.000 1.078 117 L CA 1.100 55.997 54.840 0.095 0.000 0.749 117 L CB -0.622 41.466 42.059 0.048 0.000 0.901 117 L HN 0.088 nan 8.230 nan 0.000 0.433 118 L N -0.226 120.959 121.223 -0.063 0.000 2.046 118 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 118 L C 2.444 179.279 176.870 -0.057 0.000 1.077 118 L CA 2.048 56.783 54.840 -0.174 0.000 0.747 118 L CB -0.885 40.950 42.059 -0.374 0.000 0.896 118 L HN 0.448 nan 8.230 nan 0.000 0.432 119 E N -1.004 119.213 120.200 0.028 0.000 2.106 119 E HA -0.171 4.177 4.350 -0.003 0.000 0.192 119 E C 2.212 178.866 176.600 0.090 0.000 0.984 119 E CA 1.678 58.144 56.400 0.110 0.000 0.806 119 E CB -0.618 29.146 29.700 0.106 0.000 0.750 119 E HN 0.600 nan 8.360 nan 0.000 0.458 120 C N -0.036 119.310 119.300 0.076 0.000 2.440 120 C HA 0.045 4.503 4.460 -0.003 0.000 0.278 120 C C 2.595 177.601 174.990 0.027 0.000 1.295 120 C CA 0.391 59.444 59.018 0.059 0.000 1.738 120 C CB -0.901 26.885 27.740 0.077 0.000 1.987 120 C HN 0.458 nan 8.230 nan 0.000 0.492 121 I N 0.302 120.881 120.570 0.015 0.000 2.353 121 I HA -0.153 4.015 4.170 -0.003 0.000 0.248 121 I C 2.878 179.018 176.117 0.038 0.000 1.119 121 I CA 1.144 62.442 61.300 -0.002 0.000 1.417 121 I CB -0.562 37.410 38.000 -0.048 0.000 1.078 121 I HN 0.316 nan 8.210 nan 0.000 0.421 122 R N 0.967 121.522 120.500 0.092 0.000 2.081 122 R HA -0.148 4.190 4.340 -0.003 0.000 0.235 122 R C 2.445 178.792 176.300 0.079 0.000 1.131 122 R CA 1.297 57.485 56.100 0.148 0.000 0.960 122 R CB -0.069 30.394 30.300 0.271 0.000 0.856 122 R HN 0.211 nan 8.270 nan 0.000 0.436 123 R N 0.510 121.047 120.500 0.061 0.000 2.115 123 R HA -0.123 4.215 4.340 -0.003 0.000 0.230 123 R C 2.244 178.553 176.300 0.015 0.000 1.111 123 R CA 0.792 56.911 56.100 0.033 0.000 0.976 123 R CB -0.509 29.808 30.300 0.028 0.000 0.870 123 R HN 0.244 nan 8.270 nan 0.000 0.445 124 L N 0.901 122.135 121.223 0.018 0.000 2.072 124 L HA -0.051 4.287 4.340 -0.003 0.000 0.205 124 L C 2.044 178.933 176.870 0.031 0.000 1.079 124 L CA 1.536 56.385 54.840 0.015 0.000 0.752 124 L CB -0.301 41.770 42.059 0.019 0.000 0.906 124 L HN 0.023 nan 8.230 nan 0.000 0.436 125 I N -0.514 120.079 120.570 0.038 0.000 2.394 125 I HA -0.247 3.921 4.170 -0.003 0.000 0.251 125 I C 2.471 178.626 176.117 0.062 0.000 1.136 125 I CA 1.351 62.681 61.300 0.051 0.000 1.425 125 I CB -0.367 37.661 38.000 0.047 0.000 1.079 125 I HN 0.440 nan 8.210 nan 0.000 0.425 126 E N 0.969 121.196 120.200 0.046 0.000 2.072 126 E HA -0.174 4.174 4.350 -0.003 0.000 0.191 126 E C 2.318 178.942 176.600 0.041 0.000 0.985 126 E CA 1.241 57.665 56.400 0.039 0.000 0.801 126 E CB 0.202 29.916 29.700 0.023 0.000 0.750 126 E HN 0.259 nan 8.360 nan 0.000 0.452 127 V N 1.425 121.349 119.914 0.017 0.000 2.407 127 V HA -0.182 3.936 4.120 -0.003 0.000 0.248 127 V C 0.946 177.096 176.094 0.094 0.000 1.055 127 V CA 1.827 64.118 62.300 -0.016 0.000 1.049 127 V CB -0.197 31.530 31.823 -0.159 0.000 0.662 127 V HN 0.220 nan 8.190 nan 0.000 0.455 128 D N -0.325 120.165 120.400 0.151 0.000 2.615 128 D HA 0.224 4.863 4.640 -0.003 0.000 0.236 128 D C 1.721 178.199 176.300 0.296 0.000 1.233 128 D CA 0.558 54.737 54.000 0.298 0.000 0.829 128 D CB 0.500 41.408 40.800 0.179 0.000 1.024 128 D HN 0.453 nan 8.370 nan 0.000 0.490 129 K N 0.430 120.945 120.400 0.192 0.000 2.103 129 K HA -0.160 4.158 4.320 -0.003 0.000 0.207 129 K C 1.439 178.130 176.600 0.152 0.000 1.048 129 K CA 1.263 57.638 56.287 0.145 0.000 0.930 129 K CB -0.518 32.038 32.500 0.093 0.000 0.716 129 K HN 0.039 nan 8.250 nan 0.000 0.444 130 D N -1.365 119.123 120.400 0.148 0.000 2.350 130 D HA -0.063 4.575 4.640 -0.003 0.000 0.216 130 D C 1.297 177.608 176.300 0.018 0.000 0.968 130 D CA 0.416 54.446 54.000 0.049 0.000 0.894 130 D CB -0.217 40.568 40.800 -0.025 0.000 0.909 130 D HN 0.749 nan 8.370 nan 0.000 0.520 131 W N 0.671 121.992 121.300 0.035 0.000 2.863 131 W HA 0.071 4.729 4.660 -0.003 0.000 0.258 131 W C 0.440 176.966 176.519 0.012 0.000 1.298 131 W CA 0.033 57.392 57.345 0.023 0.000 1.451 131 W CB 0.182 29.660 29.460 0.030 0.000 1.107 131 W HN -0.317 nan 8.180 nan 0.000 0.641 132 V N 3.504 123.555 119.914 0.228 0.000 2.439 132 V HA 0.088 4.206 4.120 -0.003 0.000 0.271 132 V C -1.832 174.330 176.094 0.113 0.000 1.040 132 V CA -1.622 60.763 62.300 0.141 0.000 1.002 132 V CB -0.161 31.727 31.823 0.109 0.000 1.000 132 V HN -0.271 nan 8.190 nan 0.000 0.477 133 P HA 0.282 nan 4.420 nan 0.000 0.276 133 P C -0.242 177.135 177.300 0.129 0.000 1.244 133 P CA -0.403 62.752 63.100 0.092 0.000 0.801 133 P CB 0.659 32.409 31.700 0.082 0.000 1.006 134 D N -0.820 119.646 120.400 0.109 0.000 2.433 134 D HA 0.221 4.859 4.640 -0.003 0.000 0.211 134 D C 0.387 176.740 176.300 0.089 0.000 1.114 134 D CA -0.280 53.800 54.000 0.132 0.000 0.837 134 D CB -0.482 40.376 40.800 0.096 0.000 0.984 134 D HN 0.277 nan 8.370 nan 0.000 0.505 135 A N 0.590 123.452 122.820 0.071 0.000 2.366 135 A HA 0.616 4.934 4.320 -0.003 0.000 0.249 135 A C 0.648 178.234 177.584 0.002 0.000 1.084 135 A CA -0.154 51.897 52.037 0.022 0.000 0.794 135 A CB 0.208 19.223 19.000 0.026 0.000 1.034 135 A HN 0.363 nan 8.150 nan 0.000 0.491 136 A N 0.287 123.062 122.820 -0.075 0.000 2.492 136 A HA 0.494 4.812 4.320 -0.003 0.000 0.254 136 A C 1.487 179.076 177.584 0.009 0.000 1.091 136 A CA 0.674 52.628 52.037 -0.139 0.000 0.768 136 A CB -0.889 18.026 19.000 -0.142 0.000 1.028 136 A HN 2.730 nan 8.150 nan 0.000 0.498 137 G N 1.848 110.718 108.800 0.117 0.000 2.176 137 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.253 137 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.253 137 G C 0.468 175.502 174.900 0.223 0.000 0.979 137 G CA 1.031 46.245 45.100 0.190 0.000 0.641 137 G HN 2.120 nan 8.290 nan 0.000 0.530 138 T N -1.656 113.055 114.554 0.262 0.000 2.950 138 T HA 0.909 5.257 4.350 -0.003 0.000 0.288 138 T C 0.074 174.908 174.700 0.223 0.000 1.035 138 T CA 0.651 62.870 62.100 0.199 0.000 1.028 138 T CB 2.595 71.543 68.868 0.134 0.000 1.109 138 T HN 1.853 nan 8.240 nan 0.000 0.514 139 S N 0.685 116.422 115.700 0.062 0.000 2.683 139 S HA 0.620 5.088 4.470 -0.003 0.000 0.269 139 S C -1.904 172.642 174.600 -0.090 0.000 1.165 139 S CA -1.090 57.028 58.200 -0.136 0.000 0.840 139 S CB 1.018 63.897 63.200 -0.534 0.000 1.169 139 S HN 1.018 nan 8.310 nan 0.000 0.490 140 L N 1.668 122.794 121.223 -0.162 0.000 2.319 140 L HA 0.636 4.975 4.340 -0.003 0.000 0.281 140 L C -1.423 175.412 176.870 -0.059 0.000 1.005 140 L CA -0.531 54.273 54.840 -0.060 0.000 0.828 140 L CB 1.230 43.270 42.059 -0.031 0.000 1.227 140 L HN 0.807 nan 8.230 nan 0.000 0.415 141 Y N 4.983 125.214 120.300 -0.115 0.000 2.365 141 Y HA 0.540 5.088 4.550 -0.003 0.000 0.340 141 Y C -0.611 175.257 175.900 -0.052 0.000 1.016 141 Y CA -0.281 57.778 58.100 -0.069 0.000 1.196 141 Y CB 1.031 39.472 38.460 -0.033 0.000 1.167 141 Y HN 0.383 nan 8.280 nan 0.000 0.509 142 V N 7.647 127.297 119.914 -0.441 0.000 2.394 142 V HA 0.397 4.515 4.120 -0.003 0.000 0.282 142 V C -0.402 175.432 176.094 -0.434 0.000 1.031 142 V CA -0.795 61.321 62.300 -0.308 0.000 0.881 142 V CB 1.183 32.875 31.823 -0.218 0.000 0.982 142 V HN 0.594 nan 8.190 nan 0.000 0.451 143 R N 6.935 127.334 120.500 -0.169 0.000 2.402 143 R HA 0.501 4.839 4.340 -0.003 0.000 0.290 143 R C -3.055 173.204 176.300 -0.067 0.000 1.321 143 R CA -2.132 53.929 56.100 -0.065 0.000 1.283 143 R CB 1.123 31.509 30.300 0.143 0.000 1.111 143 R HN 0.388 nan 8.270 nan 0.000 0.578 144 P HA 0.257 nan 4.420 nan 0.000 0.284 144 P C -1.122 176.051 177.300 -0.212 0.000 1.253 144 P CA -0.439 62.557 63.100 -0.173 0.000 0.800 144 P CB 1.549 33.157 31.700 -0.153 0.000 0.961 145 V N 3.477 123.133 119.914 -0.428 0.000 2.888 145 V HA 0.498 4.616 4.120 -0.003 0.000 0.309 145 V C -0.884 174.959 176.094 -0.418 0.000 1.114 145 V CA -0.650 61.354 62.300 -0.493 0.000 0.940 145 V CB 2.215 33.411 31.823 -1.045 0.000 1.021 145 V HN 0.304 nan 8.190 nan 0.000 0.426 146 L N 6.171 127.285 121.223 -0.182 0.000 2.404 146 L HA 0.806 5.144 4.340 -0.003 0.000 0.272 146 L C -0.748 176.134 176.870 0.020 0.000 0.980 146 L CA -0.105 54.705 54.840 -0.051 0.000 0.836 146 L CB 1.454 43.520 42.059 0.012 0.000 1.238 146 L HN 0.723 nan 8.230 nan 0.000 0.408 147 I N 0.999 121.614 120.570 0.074 0.000 2.785 147 I HA 0.926 5.094 4.170 -0.003 0.000 0.302 147 I C 0.321 176.502 176.117 0.106 0.000 1.069 147 I CA -0.912 60.453 61.300 0.108 0.000 1.045 147 I CB 2.174 40.274 38.000 0.167 0.000 1.236 147 I HN 0.670 nan 8.210 nan 0.000 0.429 148 G N 1.491 110.351 108.800 0.100 0.000 2.415 148 G HA2 0.263 4.222 3.960 -0.003 0.000 0.269 148 G HA3 0.263 4.222 3.960 -0.003 0.000 0.269 148 G C -0.318 174.647 174.900 0.109 0.000 1.209 148 G CA -0.269 44.891 45.100 0.100 0.000 0.835 148 G HN 0.746 nan 8.290 nan 0.000 0.534 149 N N 0.025 118.787 118.700 0.104 0.000 2.517 149 N HA 0.018 4.756 4.740 -0.003 0.000 0.285 149 N C -0.194 175.343 175.510 0.046 0.000 1.528 149 N CA -0.393 52.706 53.050 0.082 0.000 0.892 149 N CB 0.545 39.081 38.487 0.082 0.000 1.356 149 N HN 0.682 nan 8.380 nan 0.000 0.495 150 E N 1.663 121.892 120.200 0.048 0.000 2.217 150 E HA 0.123 4.471 4.350 -0.003 0.000 0.279 150 E C -1.973 174.597 176.600 -0.050 0.000 1.068 150 E CA -1.438 54.966 56.400 0.006 0.000 0.882 150 E CB 0.788 30.514 29.700 0.043 0.000 1.039 150 E HN 0.174 nan 8.360 nan 0.000 0.418 151 P HA 0.060 nan 4.420 nan 0.000 0.237 151 P C -0.726 176.427 177.300 -0.246 0.000 1.723 151 P CA 0.052 62.936 63.100 -0.360 0.000 0.882 151 P CB 0.161 31.416 31.700 -0.741 0.000 1.810 152 S N 0.091 115.726 115.700 -0.109 0.000 2.595 152 S HA 0.459 4.927 4.470 -0.003 0.000 0.281 152 S C 0.467 175.058 174.600 -0.015 0.000 1.117 152 S CA -0.720 57.446 58.200 -0.056 0.000 0.873 152 S CB 1.076 64.256 63.200 -0.034 0.000 1.108 152 S HN 0.028 nan 8.310 nan 0.000 0.477 153 L N 2.469 123.697 121.223 0.008 0.000 2.653 153 L HA 0.348 4.687 4.340 -0.003 0.000 0.231 153 L C 1.231 178.219 176.870 0.198 0.000 1.153 153 L CA -0.188 54.710 54.840 0.097 0.000 0.933 153 L CB -0.381 41.698 42.059 0.034 0.000 1.175 153 L HN 0.686 nan 8.230 nan 0.000 0.473 154 G N 0.088 108.937 108.800 0.083 0.000 2.356 154 G HA2 0.408 4.366 3.960 -0.003 0.000 0.298 154 G HA3 0.408 4.366 3.960 -0.003 0.000 0.298 154 G C -0.243 174.548 174.900 -0.182 0.000 1.145 154 G CA -0.310 44.768 45.100 -0.037 0.000 0.850 154 G HN -0.102 nan 8.290 nan 0.000 0.487 155 V N 2.650 122.313 119.914 -0.418 0.000 2.364 155 V HA 0.411 4.529 4.120 -0.003 0.000 0.252 155 V C 0.452 176.407 176.094 -0.232 0.000 1.075 155 V CA 0.152 62.114 62.300 -0.563 0.000 1.033 155 V CB -0.984 30.475 31.823 -0.607 0.000 1.116 155 V HN 0.974 nan 8.190 nan 0.000 0.488 156 S N 2.717 118.338 115.700 -0.132 0.000 2.672 156 S HA 0.466 4.934 4.470 -0.003 0.000 0.271 156 S C -0.782 173.808 174.600 -0.017 0.000 1.171 156 S CA -0.989 57.174 58.200 -0.061 0.000 0.817 156 S CB 1.556 64.730 63.200 -0.043 0.000 1.150 156 S HN 0.538 nan 8.310 nan 0.000 0.478 157 Q N 1.277 121.075 119.800 -0.003 0.000 2.274 157 Q HA 0.283 4.622 4.340 -0.003 0.000 0.280 157 Q C -2.412 173.622 176.000 0.056 0.000 1.047 157 Q CA -1.239 54.575 55.803 0.019 0.000 0.907 157 Q CB -0.031 28.719 28.738 0.021 0.000 1.171 157 Q HN 0.342 nan 8.270 nan 0.000 0.381 158 P HA 0.030 nan 4.420 nan 0.000 0.271 158 P C -0.488 176.954 177.300 0.238 0.000 1.216 158 P CA -0.061 63.115 63.100 0.126 0.000 0.771 158 P CB 0.727 32.499 31.700 0.120 0.000 0.864 159 R N 1.994 122.592 120.500 0.163 0.000 2.334 159 R HA 0.200 4.539 4.340 -0.003 0.000 0.216 159 R C 0.591 176.887 176.300 -0.007 0.000 0.905 159 R CA 0.205 56.358 56.100 0.089 0.000 1.064 159 R CB 0.299 30.583 30.300 -0.027 0.000 1.046 159 R HN 0.481 nan 8.270 nan 0.000 0.508 160 R N -0.201 120.397 120.500 0.164 0.000 2.604 160 R HA 0.590 4.928 4.340 -0.003 0.000 0.270 160 R C -1.884 174.568 176.300 0.253 0.000 1.052 160 R CA -0.349 55.826 56.100 0.126 0.000 0.902 160 R CB 2.183 32.485 30.300 0.004 0.000 1.233 160 R HN 0.082 nan 8.270 nan 0.000 0.455 161 A N 2.673 125.655 122.820 0.270 0.000 2.609 161 A HA 0.734 5.053 4.320 -0.003 0.000 0.291 161 A C -2.166 175.508 177.584 0.150 0.000 1.096 161 A CA -0.609 51.533 52.037 0.175 0.000 0.684 161 A CB 1.942 20.988 19.000 0.078 0.000 1.282 161 A HN 0.485 nan 8.150 nan 0.000 0.412 162 L N 0.476 121.797 121.223 0.163 0.000 2.436 162 L HA 0.765 5.103 4.340 -0.003 0.000 0.268 162 L C -1.712 175.299 176.870 0.235 0.000 0.974 162 L CA -0.363 54.601 54.840 0.207 0.000 0.826 162 L CB 1.695 43.871 42.059 0.194 0.000 1.291 162 L HN 0.759 nan 8.230 nan 0.000 0.406 163 L N 5.965 127.328 121.223 0.233 0.000 2.325 163 L HA 0.713 5.051 4.340 -0.003 0.000 0.281 163 L C -1.394 175.526 176.870 0.084 0.000 1.004 163 L CA -0.558 54.330 54.840 0.080 0.000 0.823 163 L CB 1.058 43.114 42.059 -0.004 0.000 1.236 163 L HN 0.735 nan 8.230 nan 0.000 0.415 164 F N 3.762 123.666 119.950 -0.077 0.000 2.588 164 F HA 0.851 5.376 4.527 -0.003 0.000 0.314 164 F C -1.529 174.222 175.800 -0.083 0.000 1.069 164 F CA -1.071 56.871 58.000 -0.097 0.000 0.931 164 F CB 1.507 40.445 39.000 -0.102 0.000 1.260 164 F HN -0.001 nan 8.300 nan 0.000 0.465 165 V N 4.241 124.210 119.914 0.092 0.000 2.577 165 V HA 0.568 4.686 4.120 -0.003 0.000 0.303 165 V C -0.146 176.027 176.094 0.131 0.000 1.042 165 V CA -0.735 61.579 62.300 0.022 0.000 0.872 165 V CB 1.541 33.340 31.823 -0.039 0.000 0.998 165 V HN 0.900 nan 8.190 nan 0.000 0.423 166 I N 2.804 123.473 120.570 0.166 0.000 2.693 166 I HA 0.803 4.972 4.170 -0.003 0.000 0.303 166 I C -1.146 175.083 176.117 0.186 0.000 1.025 166 I CA -0.985 60.468 61.300 0.256 0.000 1.086 166 I CB 2.197 40.438 38.000 0.402 0.000 1.268 166 I HN 0.390 nan 8.210 nan 0.000 0.440 167 L N 3.749 125.073 121.223 0.167 0.000 2.354 167 L HA 0.683 5.021 4.340 -0.003 0.000 0.269 167 L C -1.134 175.727 176.870 -0.014 0.000 1.005 167 L CA -0.579 54.289 54.840 0.048 0.000 0.819 167 L CB 2.097 44.139 42.059 -0.028 0.000 1.311 167 L HN 0.671 nan 8.230 nan 0.000 0.423 168 C N 2.193 121.459 119.300 -0.056 0.000 2.432 168 C HA 0.435 4.894 4.460 -0.003 0.000 0.334 168 C C -2.532 172.383 174.990 -0.125 0.000 1.155 168 C CA -1.288 57.602 59.018 -0.214 0.000 1.335 168 C CB 2.069 29.601 27.740 -0.346 0.000 1.964 168 C HN 0.441 nan 8.230 nan 0.000 0.444 169 P HA 0.298 nan 4.420 nan 0.000 0.282 169 P C -0.538 176.735 177.300 -0.046 0.000 1.274 169 P CA 0.389 63.492 63.100 0.005 0.000 0.770 169 P CB 1.028 32.805 31.700 0.127 0.000 0.867 170 V N 1.226 121.136 119.914 -0.006 0.000 3.001 170 V HA 0.967 5.085 4.120 -0.003 0.000 0.314 170 V C 0.114 176.239 176.094 0.052 0.000 1.099 170 V CA -0.827 61.481 62.300 0.014 0.000 0.989 170 V CB 1.864 33.729 31.823 0.069 0.000 1.040 170 V HN 0.614 nan 8.190 nan 0.000 0.434 180 T N 3.035 117.603 114.554 0.024 0.000 2.756 180 T HA 0.740 5.088 4.350 -0.003 0.000 0.290 180 T C -2.085 172.650 174.700 0.059 0.000 0.985 180 T CA -1.583 60.535 62.100 0.030 0.000 0.955 180 T CB 1.603 70.486 68.868 0.026 0.000 0.930 180 T HN 0.792 nan 8.240 nan 0.000 0.451 181 P HA 0.363 nan 4.420 nan 0.000 0.275 181 P C -0.238 177.227 177.300 0.275 0.000 1.228 181 P CA -0.493 62.712 63.100 0.175 0.000 0.786 181 P CB 1.158 32.962 31.700 0.174 0.000 0.927 182 V N -0.801 119.266 119.914 0.254 0.000 2.919 182 V HA 0.662 4.780 4.120 -0.003 0.000 0.316 182 V C -0.068 175.968 176.094 -0.097 0.000 1.077 182 V CA -0.791 61.591 62.300 0.138 0.000 0.977 182 V CB 1.714 33.572 31.823 0.058 0.000 1.039 182 V HN 0.486 nan 8.190 nan 0.000 0.441 183 S N 2.933 118.550 115.700 -0.138 0.000 2.475 183 S HA 0.802 5.270 4.470 -0.003 0.000 0.298 183 S C -0.536 173.984 174.600 -0.133 0.000 1.119 183 S CA -0.560 57.480 58.200 -0.268 0.000 1.085 183 S CB 0.893 63.996 63.200 -0.161 0.000 1.028 183 S HN 0.667 nan 8.310 nan 0.000 0.489 184 L N 3.076 124.220 121.223 -0.132 0.000 2.365 184 L HA 0.590 4.928 4.340 -0.003 0.000 0.273 184 L C -0.899 175.925 176.870 -0.077 0.000 1.000 184 L CA -1.020 53.759 54.840 -0.101 0.000 0.819 184 L CB 1.492 43.494 42.059 -0.095 0.000 1.284 184 L HN 0.412 nan 8.230 nan 0.000 0.418 185 L N 3.014 124.183 121.223 -0.090 0.000 2.265 185 L HA 0.653 4.991 4.340 -0.003 0.000 0.288 185 L C -0.020 176.824 176.870 -0.044 0.000 1.058 185 L CA 0.047 54.857 54.840 -0.049 0.000 0.809 185 L CB 1.223 43.252 42.059 -0.051 0.000 1.179 185 L HN 0.689 nan 8.230 nan 0.000 0.429 186 A N 4.384 127.223 122.820 0.032 0.000 2.508 186 A HA 0.487 4.805 4.320 -0.003 0.000 0.336 186 A C -0.947 176.709 177.584 0.121 0.000 1.360 186 A CA -0.550 51.529 52.037 0.071 0.000 0.841 186 A CB -0.129 18.924 19.000 0.088 0.000 1.136 186 A HN 0.653 nan 8.150 nan 0.000 0.489 187 D N 3.244 123.686 120.400 0.070 0.000 2.408 187 D HA 0.425 5.064 4.640 -0.003 0.000 0.243 187 D C -2.099 174.134 176.300 -0.112 0.000 1.075 187 D CA -1.798 52.175 54.000 -0.044 0.000 0.832 187 D CB 2.336 43.093 40.800 -0.071 0.000 1.162 187 D HN 0.123 nan 8.370 nan 0.000 0.515 188 P HA -0.014 nan 4.420 nan 0.000 0.228 188 P C 0.840 178.059 177.300 -0.135 0.000 1.151 188 P CA 0.607 63.595 63.100 -0.188 0.000 0.770 188 P CB 0.319 31.815 31.700 -0.339 0.000 0.786 189 A N -1.339 121.288 122.820 -0.322 0.000 2.067 189 A HA -0.043 4.276 4.320 -0.003 0.000 0.219 189 A C 0.752 178.160 177.584 -0.293 0.000 1.158 189 A CA 0.618 52.408 52.037 -0.412 0.000 0.661 189 A CB -1.076 17.497 19.000 -0.711 0.000 0.801 189 A HN 0.153 nan 8.150 nan 0.000 0.452 190 F N 1.069 121.094 119.950 0.125 0.000 2.391 190 F HA 0.457 4.982 4.527 -0.003 0.000 0.359 190 F C -0.171 175.874 175.800 0.409 0.000 1.122 190 F CA -0.872 57.279 58.000 0.250 0.000 1.120 190 F CB 1.140 40.238 39.000 0.163 0.000 1.142 190 F HN -0.044 nan 8.300 nan 0.000 0.483 191 I N 4.180 125.095 120.570 0.574 0.000 2.389 191 I HA 0.317 4.486 4.170 -0.003 0.000 0.288 191 I C 0.743 177.048 176.117 0.313 0.000 0.999 191 I CA -0.460 61.124 61.300 0.472 0.000 1.129 191 I CB 1.593 39.831 38.000 0.397 0.000 1.288 191 I HN 0.768 nan 8.210 nan 0.000 0.444 192 R N 4.032 124.547 120.500 0.026 0.000 2.080 192 R HA 0.357 4.695 4.340 -0.003 0.000 0.222 192 R C 0.403 176.509 176.300 -0.324 0.000 1.107 192 R CA 0.850 56.613 56.100 -0.562 0.000 0.980 192 R CB 0.592 30.183 30.300 -1.180 0.000 0.879 192 R HN 0.812 nan 8.270 nan 0.000 0.439 193 A N -0.487 122.215 122.820 -0.198 0.000 2.609 193 A HA 0.519 4.837 4.320 -0.003 0.000 0.291 193 A C -2.058 175.449 177.584 -0.129 0.000 1.096 193 A CA -0.823 50.990 52.037 -0.373 0.000 0.684 193 A CB 0.623 19.311 19.000 -0.521 0.000 1.282 193 A HN 0.373 nan 8.150 nan 0.000 0.412 194 W N -0.131 121.073 121.300 -0.160 0.000 2.950 194 W HA 0.668 5.326 4.660 -0.003 0.000 0.340 194 W C -1.128 175.326 176.519 -0.109 0.000 1.139 194 W CA -1.292 56.007 57.345 -0.076 0.000 1.188 194 W CB 0.736 30.279 29.460 0.138 0.000 1.426 194 W HN 0.431 nan 8.180 nan 0.000 0.531 195 V N 3.829 123.829 119.914 0.143 0.000 2.485 195 V HA 0.394 4.512 4.120 -0.003 0.000 0.287 195 V C 1.104 177.295 176.094 0.161 0.000 1.022 195 V CA 1.627 63.974 62.300 0.078 0.000 1.067 195 V CB 0.097 32.010 31.823 0.150 0.000 0.967 195 V HN 1.414 nan 8.190 nan 0.000 0.479 196 G N 3.438 112.274 108.800 0.059 0.000 2.179 196 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.220 196 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.220 196 G C 0.408 175.350 174.900 0.070 0.000 0.990 196 G CA -0.008 45.151 45.100 0.100 0.000 0.646 196 G HN 1.245 nan 8.290 nan 0.000 0.517 197 G N -1.044 107.660 108.800 -0.160 0.000 2.782 197 G HA2 0.690 4.648 3.960 -0.003 0.000 0.201 197 G HA3 0.690 4.648 3.960 -0.003 0.000 0.201 197 G C 0.926 175.640 174.900 -0.310 0.000 1.374 197 G CA 0.819 45.644 45.100 -0.458 0.000 1.039 197 G HN 1.317 nan 8.290 nan 0.000 0.576 198 V N -2.465 117.202 119.914 -0.411 0.000 3.070 198 V HA 0.460 4.578 4.120 -0.003 0.000 0.345 198 V C 1.650 177.640 176.094 -0.173 0.000 1.403 198 V CA 0.554 62.776 62.300 -0.129 0.000 1.155 198 V CB 0.299 32.068 31.823 -0.089 0.000 1.140 198 V HN 0.781 nan 8.190 nan 0.000 0.505 199 G N 2.479 111.050 108.800 -0.382 0.000 2.559 199 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.216 199 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.216 199 G C 1.000 175.726 174.900 -0.290 0.000 1.126 199 G CA 0.962 45.833 45.100 -0.382 0.000 0.778 199 G HN 0.870 nan 8.290 nan 0.000 0.543 200 N N -1.738 116.785 118.700 -0.295 0.000 2.383 200 N HA 0.161 4.900 4.740 -0.003 0.000 0.192 200 N C -0.516 174.674 175.510 -0.533 0.000 1.141 200 N CA -0.256 52.547 53.050 -0.411 0.000 0.851 200 N CB -0.002 38.191 38.487 -0.490 0.000 0.976 200 N HN 0.313 nan 8.380 nan 0.000 0.465 201 Y N 0.262 120.466 120.300 -0.160 0.000 2.485 201 Y HA 0.336 4.884 4.550 -0.003 0.000 0.345 201 Y C 0.078 175.906 175.900 -0.120 0.000 0.998 201 Y CA -1.276 56.745 58.100 -0.132 0.000 1.059 201 Y CB 1.745 40.135 38.460 -0.117 0.000 1.234 201 Y HN -0.198 nan 8.280 nan 0.000 0.461 202 K N 3.703 124.100 120.400 -0.005 0.000 2.502 202 K HA 0.337 4.655 4.320 -0.003 0.000 0.244 202 K C -1.272 175.227 176.600 -0.168 0.000 1.249 202 K CA 0.030 56.204 56.287 -0.189 0.000 1.193 202 K CB -0.514 31.685 32.500 -0.502 0.000 1.674 202 K HN 0.541 nan 8.250 nan 0.000 0.302 203 L N -0.095 121.201 121.223 0.121 0.000 2.322 203 L HA 0.311 4.649 4.340 -0.003 0.000 0.279 203 L C 1.738 178.879 176.870 0.451 0.000 1.036 203 L CA -0.734 54.223 54.840 0.195 0.000 0.807 203 L CB 1.510 43.626 42.059 0.096 0.000 1.226 203 L HN 0.431 nan 8.230 nan 0.000 0.433 204 G N 1.652 110.730 108.800 0.463 0.000 2.469 204 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.220 204 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.220 204 G C 1.385 176.506 174.900 0.369 0.000 1.136 204 G CA 0.922 46.319 45.100 0.494 0.000 0.759 204 G HN 0.929 nan 8.290 nan 0.000 0.562 205 G N 0.556 109.480 108.800 0.206 0.000 2.462 205 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.220 205 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.220 205 G C 1.565 176.464 174.900 -0.002 0.000 1.121 205 G CA 1.019 46.180 45.100 0.102 0.000 0.758 205 G HN 0.599 nan 8.290 nan 0.000 0.559 206 N N -1.186 117.431 118.700 -0.139 0.000 2.463 206 N HA 0.052 4.790 4.740 -0.003 0.000 0.181 206 N C 1.271 176.346 175.510 -0.725 0.000 1.078 206 N CA 0.403 53.155 53.050 -0.496 0.000 0.902 206 N CB 0.011 38.060 38.487 -0.730 0.000 0.970 206 N HN 0.483 nan 8.380 nan 0.000 0.451 207 Y N -0.431 119.904 120.300 0.058 0.000 2.500 207 Y HA 0.292 4.840 4.550 -0.003 0.000 0.284 207 Y C 2.529 178.467 175.900 0.065 0.000 1.118 207 Y CA 0.090 58.231 58.100 0.068 0.000 1.241 207 Y CB -0.636 37.891 38.460 0.113 0.000 1.171 207 Y HN -0.061 nan 8.280 nan 0.000 0.540 208 G N 1.717 110.619 108.800 0.170 0.000 2.513 208 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.219 208 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.219 208 G C -0.670 174.287 174.900 0.095 0.000 1.160 208 G CA 1.122 46.294 45.100 0.120 0.000 0.767 208 G HN 0.299 nan 8.290 nan 0.000 0.571 209 P HA 0.015 nan 4.420 nan 0.000 0.230 209 P C 1.980 179.348 177.300 0.115 0.000 1.158 209 P CA 1.646 64.801 63.100 0.090 0.000 0.769 209 P CB -0.052 31.703 31.700 0.092 0.000 0.807 210 T N -4.607 110.021 114.554 0.124 0.000 3.067 210 T HA -0.009 4.340 4.350 -0.003 0.000 0.261 210 T C 1.705 176.503 174.700 0.163 0.000 1.110 210 T CA 0.363 62.599 62.100 0.227 0.000 1.113 210 T CB -1.139 67.900 68.868 0.284 0.000 0.917 210 T HN -0.146 nan 8.240 nan 0.000 0.499 211 V N 1.480 121.462 119.914 0.113 0.000 2.287 211 V HA -0.101 4.017 4.120 -0.003 0.000 0.248 211 V C 2.558 178.668 176.094 0.026 0.000 1.053 211 V CA 1.711 64.054 62.300 0.072 0.000 1.027 211 V CB -0.855 31.008 31.823 0.066 0.000 0.646 211 V HN 0.437 nan 8.190 nan 0.000 0.447 212 L N -0.057 121.177 121.223 0.019 0.000 2.093 212 L HA -0.080 4.258 4.340 -0.003 0.000 0.208 212 L C 2.296 179.097 176.870 -0.116 0.000 1.085 212 L CA 1.747 56.575 54.840 -0.019 0.000 0.755 212 L CB -0.420 41.646 42.059 0.012 0.000 0.904 212 L HN 0.158 nan 8.230 nan 0.000 0.435 213 V N -0.652 119.155 119.914 -0.178 0.000 2.427 213 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 213 V C 2.516 178.386 176.094 -0.374 0.000 1.051 213 V CA 1.617 63.623 62.300 -0.491 0.000 1.048 213 V CB -0.737 30.808 31.823 -0.463 0.000 0.666 213 V HN 0.533 nan 8.190 nan 0.000 0.456 214 Q N 0.449 120.149 119.800 -0.166 0.000 2.119 214 Q HA -0.187 4.151 4.340 -0.003 0.000 0.201 214 Q C 2.178 178.121 176.000 -0.096 0.000 0.972 214 Q CA 1.709 57.444 55.803 -0.114 0.000 0.847 214 Q CB -0.369 28.359 28.738 -0.016 0.000 0.903 214 Q HN 0.684 nan 8.270 nan 0.000 0.433 215 Q N -0.465 119.288 119.800 -0.077 0.000 2.167 215 Q HA -0.163 4.175 4.340 -0.003 0.000 0.202 215 Q C 1.710 177.673 176.000 -0.062 0.000 0.970 215 Q CA 1.330 57.103 55.803 -0.050 0.000 0.855 215 Q CB 0.018 28.740 28.738 -0.028 0.000 0.911 215 Q HN 0.341 nan 8.270 nan 0.000 0.438 216 E N 0.742 120.875 120.200 -0.112 0.000 2.152 216 E HA -0.096 4.253 4.350 -0.003 0.000 0.192 216 E C 1.673 178.227 176.600 -0.076 0.000 0.983 216 E CA 1.115 57.461 56.400 -0.091 0.000 0.818 216 E CB -0.083 29.524 29.700 -0.155 0.000 0.758 216 E HN 0.335 nan 8.360 nan 0.000 0.467 217 A N 0.218 122.961 122.820 -0.128 0.000 1.898 217 A HA -0.086 4.232 4.320 -0.003 0.000 0.216 217 A C 2.219 179.772 177.584 -0.052 0.000 1.181 217 A CA 1.135 53.113 52.037 -0.099 0.000 0.620 217 A CB -0.630 18.282 19.000 -0.147 0.000 0.819 217 A HN 0.312 nan 8.150 nan 0.000 0.442 218 L N 0.034 121.229 121.223 -0.047 0.000 2.046 218 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 218 L C 2.594 179.458 176.870 -0.010 0.000 1.077 218 L CA 1.915 56.742 54.840 -0.023 0.000 0.747 218 L CB -0.423 41.625 42.059 -0.019 0.000 0.896 218 L HN 0.591 nan 8.230 nan 0.000 0.432 219 K N 0.047 120.442 120.400 -0.009 0.000 2.366 219 K HA -0.108 4.211 4.320 -0.003 0.000 0.198 219 K C 1.751 178.355 176.600 0.008 0.000 1.044 219 K CA 0.839 57.127 56.287 0.002 0.000 0.973 219 K CB -0.042 32.461 32.500 0.005 0.000 0.767 219 K HN 0.172 nan 8.250 nan 0.000 0.475 220 R N 0.055 120.559 120.500 0.006 0.000 2.359 220 R HA 0.112 4.451 4.340 -0.003 0.000 0.231 220 R C 0.438 176.744 176.300 0.010 0.000 0.913 220 R CA 0.520 56.628 56.100 0.013 0.000 1.075 220 R CB 0.679 30.992 30.300 0.023 0.000 1.087 220 R HN 0.551 nan 8.270 nan 0.000 0.515 221 G N -0.101 108.704 108.800 0.007 0.000 2.157 221 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.248 221 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.248 221 G C 0.125 175.030 174.900 0.009 0.000 0.979 221 G CA -0.046 45.061 45.100 0.012 0.000 0.650 221 G HN 0.345 nan 8.290 nan 0.000 0.529 222 C N -0.337 118.958 119.300 -0.007 0.000 2.399 222 C HA 0.670 5.128 4.460 -0.003 0.000 0.348 222 C C 1.603 176.579 174.990 -0.024 0.000 1.183 222 C CA -0.336 58.669 59.018 -0.021 0.000 2.023 222 C CB 1.675 29.390 27.740 -0.043 0.000 2.361 222 C HN 0.527 nan 8.230 nan 0.000 0.521 223 E N -0.337 119.850 120.200 -0.022 0.000 2.190 223 E HA -0.000 4.348 4.350 -0.003 0.000 0.191 223 E C 0.645 177.225 176.600 -0.034 0.000 0.978 223 E CA 0.769 57.161 56.400 -0.014 0.000 0.839 223 E CB 0.257 29.964 29.700 0.012 0.000 0.787 223 E HN 0.515 nan 8.360 nan 0.000 0.473 224 Q N -0.355 119.411 119.800 -0.057 0.000 2.687 224 Q HA 0.400 4.739 4.340 -0.003 0.000 0.305 224 Q C -1.196 174.709 176.000 -0.159 0.000 1.006 224 Q CA -0.794 54.960 55.803 -0.081 0.000 0.763 224 Q CB 2.512 31.226 28.738 -0.040 0.000 1.506 224 Q HN -0.077 nan 8.270 nan 0.000 0.459 225 V N 1.897 121.658 119.914 -0.255 0.000 2.398 225 V HA 0.345 4.463 4.120 -0.003 0.000 0.286 225 V C -0.394 175.396 176.094 -0.506 0.000 1.026 225 V CA -0.778 61.218 62.300 -0.506 0.000 0.868 225 V CB 1.389 32.599 31.823 -1.022 0.000 0.982 225 V HN 0.541 nan 8.190 nan 0.000 0.443 226 L N 5.792 126.805 121.223 -0.350 0.000 2.255 226 L HA 0.505 4.843 4.340 -0.003 0.000 0.289 226 L C -0.803 175.969 176.870 -0.162 0.000 1.046 226 L CA -0.279 54.456 54.840 -0.176 0.000 0.816 226 L CB 0.382 42.389 42.059 -0.087 0.000 1.197 226 L HN 0.646 nan 8.230 nan 0.000 0.427 227 W N 6.790 128.121 121.300 0.052 0.000 2.485 227 W HA 0.421 5.080 4.660 -0.003 0.000 0.315 227 W C -0.370 176.204 176.519 0.091 0.000 1.304 227 W CA -0.405 56.990 57.345 0.083 0.000 1.345 227 W CB 0.292 29.788 29.460 0.061 0.000 1.368 227 W HN 0.342 nan 8.180 nan 0.000 0.497 228 L N 3.924 125.349 121.223 0.337 0.000 2.343 228 L HA 0.524 4.862 4.340 -0.003 0.000 0.275 228 L C -0.705 176.383 176.870 0.363 0.000 1.056 228 L CA -1.340 53.657 54.840 0.262 0.000 0.804 228 L CB 0.945 43.084 42.059 0.133 0.000 1.203 228 L HN 0.313 nan 8.230 nan 0.000 0.440 229 Y N 0.930 121.333 120.300 0.172 0.000 2.470 229 Y HA 0.632 5.180 4.550 -0.003 0.000 0.341 229 Y C 0.231 176.226 175.900 0.158 0.000 1.021 229 Y CA -0.006 58.191 58.100 0.162 0.000 1.025 229 Y CB 1.968 40.505 38.460 0.129 0.000 1.266 229 Y HN 0.771 nan 8.280 nan 0.000 0.448 230 G N 5.277 113.764 108.800 -0.521 0.000 2.829 230 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.628 230 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.628 230 G C -2.361 172.497 174.900 -0.069 0.000 1.412 230 G CA -0.527 44.340 45.100 -0.388 0.000 0.864 230 G HN 0.535 nan 8.290 nan 0.000 0.544 231 P HA 0.068 nan 4.420 nan 0.000 0.223 231 P C 1.182 178.372 177.300 -0.183 0.000 1.151 231 P CA 1.663 64.721 63.100 -0.069 0.000 0.787 231 P CB 0.058 31.713 31.700 -0.074 0.000 0.788 232 D N -2.445 117.883 120.400 -0.119 0.000 2.339 232 D HA -0.075 4.563 4.640 -0.003 0.000 0.217 232 D C -0.306 175.959 176.300 -0.059 0.000 1.050 232 D CA -0.282 53.636 54.000 -0.136 0.000 0.856 232 D CB -1.508 39.265 40.800 -0.045 0.000 0.922 232 D HN 0.298 nan 8.370 nan 0.000 0.518 233 H N 0.261 119.361 119.070 0.049 0.000 2.702 233 H HA -0.152 4.402 4.556 -0.003 0.000 0.328 233 H C -0.604 174.757 175.328 0.055 0.000 1.111 233 H CA -0.034 56.057 56.048 0.072 0.000 1.109 233 H CB -1.846 27.983 29.762 0.111 0.000 1.606 233 H HN 0.358 nan 8.280 nan 0.000 0.399 234 Q N 1.658 121.576 119.800 0.198 0.000 2.304 234 Q HA 0.269 4.607 4.340 -0.003 0.000 0.260 234 Q C -0.085 175.999 176.000 0.140 0.000 0.965 234 Q CA -0.644 55.252 55.803 0.154 0.000 0.898 234 Q CB 1.026 29.878 28.738 0.189 0.000 1.196 234 Q HN 0.238 nan 8.270 nan 0.000 0.402 235 L N 2.953 124.216 121.223 0.067 0.000 2.325 235 L HA 0.064 4.402 4.340 -0.003 0.000 0.284 235 L C 1.332 178.223 176.870 0.036 0.000 1.089 235 L CA 0.530 55.392 54.840 0.037 0.000 0.836 235 L CB 0.579 42.615 42.059 -0.038 0.000 1.184 235 L HN 0.851 nan 8.230 nan 0.000 0.444 236 T N -0.661 113.946 114.554 0.088 0.000 3.082 236 T HA 0.295 4.643 4.350 -0.003 0.000 0.235 236 T C 0.529 175.247 174.700 0.030 0.000 0.991 236 T CA -0.111 62.015 62.100 0.045 0.000 1.220 236 T CB 0.344 69.242 68.868 0.051 0.000 0.909 236 T HN 0.381 nan 8.240 nan 0.000 0.424 237 E N 0.186 120.472 120.200 0.143 0.000 2.416 237 E HA 0.615 4.963 4.350 -0.003 0.000 0.273 237 E C -1.690 175.077 176.600 0.278 0.000 0.935 237 E CA -0.825 55.679 56.400 0.174 0.000 0.784 237 E CB 3.073 32.867 29.700 0.155 0.000 1.301 237 E HN 0.086 nan 8.360 nan 0.000 0.454 238 V N 2.071 122.108 119.914 0.205 0.000 2.284 238 V HA 0.397 4.515 4.120 -0.003 0.000 0.274 238 V C 0.845 177.058 176.094 0.199 0.000 1.023 238 V CA 0.641 63.028 62.300 0.145 0.000 0.808 238 V CB 0.247 32.116 31.823 0.077 0.000 1.035 238 V HN 0.998 nan 8.190 nan 0.000 0.445 239 G N 5.407 114.370 108.800 0.271 0.000 2.620 239 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.315 239 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.315 239 G C 0.781 175.924 174.900 0.405 0.000 1.179 239 G CA 0.804 46.106 45.100 0.336 0.000 0.971 239 G HN 1.305 nan 8.290 nan 0.000 0.544 240 T N -1.661 113.037 114.554 0.241 0.000 3.293 240 T HA 0.730 5.078 4.350 -0.003 0.000 0.276 240 T C 0.384 175.170 174.700 0.143 0.000 1.003 240 T CA 0.398 62.628 62.100 0.217 0.000 0.916 240 T CB -0.081 68.910 68.868 0.205 0.000 1.134 240 T HN 0.556 nan 8.240 nan 0.000 0.530 241 M N 1.366 121.047 119.600 0.136 0.000 2.644 241 M HA 0.474 4.952 4.480 -0.003 0.000 0.304 241 M C -0.620 175.738 176.300 0.096 0.000 1.215 241 M CA -0.938 54.426 55.300 0.106 0.000 0.871 241 M CB 1.929 34.590 32.600 0.102 0.000 1.740 241 M HN -0.034 nan 8.290 nan 0.000 0.464 242 N N 1.491 120.243 118.700 0.087 0.000 2.530 242 N HA 0.439 5.177 4.740 -0.003 0.000 0.277 242 N C -1.245 174.291 175.510 0.044 0.000 1.168 242 N CA -0.160 52.911 53.050 0.035 0.000 0.979 242 N CB 1.672 40.175 38.487 0.025 0.000 1.141 242 N HN 0.605 nan 8.380 nan 0.000 0.459 243 I N 1.476 121.993 120.570 -0.090 0.000 2.392 243 I HA 0.400 4.568 4.170 -0.003 0.000 0.295 243 I C -1.177 174.728 176.117 -0.352 0.000 0.985 243 I CA -0.573 60.651 61.300 -0.126 0.000 1.221 243 I CB 0.544 38.478 38.000 -0.110 0.000 1.366 243 I HN 0.266 nan 8.210 nan 0.000 0.467 244 F N 5.600 125.242 119.950 -0.512 0.000 2.551 244 F HA 0.565 5.091 4.527 -0.003 0.000 0.316 244 F C -0.578 174.814 175.800 -0.680 0.000 1.089 244 F CA -0.623 56.965 58.000 -0.686 0.000 0.915 244 F CB 2.146 40.418 39.000 -1.214 0.000 1.186 244 F HN -0.019 nan 8.300 nan 0.000 0.456 245 V N 3.290 123.001 119.914 -0.338 0.000 2.483 245 V HA 0.270 4.389 4.120 -0.003 0.000 0.297 245 V C -1.511 174.445 176.094 -0.229 0.000 1.027 245 V CA -0.947 61.108 62.300 -0.407 0.000 0.855 245 V CB 1.718 33.033 31.823 -0.847 0.000 0.995 245 V HN 0.543 nan 8.190 nan 0.000 0.424 246 Y N 7.359 127.576 120.300 -0.138 0.000 2.369 246 Y HA 0.733 5.282 4.550 -0.003 0.000 0.337 246 Y C -0.834 175.137 175.900 0.117 0.000 0.961 246 Y CA -1.470 56.639 58.100 0.015 0.000 1.186 246 Y CB 0.986 39.517 38.460 0.117 0.000 1.139 246 Y HN 0.772 nan 8.280 nan 0.000 0.494 247 W N 2.590 123.828 121.300 -0.103 0.000 2.961 247 W HA 0.654 5.312 4.660 -0.003 0.000 0.368 247 W C -1.856 174.571 176.519 -0.152 0.000 1.213 247 W CA -1.768 55.482 57.345 -0.157 0.000 1.173 247 W CB 0.252 29.695 29.460 -0.028 0.000 1.487 247 W HN 0.244 nan 8.180 nan 0.000 0.585 248 T N 2.549 117.134 114.554 0.052 0.000 2.743 248 T HA 0.167 4.515 4.350 -0.003 0.000 0.292 248 T C -0.057 174.476 174.700 -0.279 0.000 0.972 248 T CA -0.126 61.932 62.100 -0.070 0.000 0.967 248 T CB -0.095 68.729 68.868 -0.073 0.000 0.926 248 T HN 0.443 nan 8.240 nan 0.000 0.459 249 H N 2.379 121.217 119.070 -0.387 0.000 2.660 249 H HA 0.087 4.641 4.556 -0.003 0.000 0.374 249 H C 1.026 176.140 175.328 -0.357 0.000 1.291 249 H CA 0.273 55.985 56.048 -0.560 0.000 1.437 249 H CB 0.932 30.522 29.762 -0.286 0.000 1.509 249 H HN 0.665 nan 8.280 nan 0.000 0.614 250 E N 0.024 119.745 120.200 -0.798 0.000 2.209 250 E HA -0.199 4.149 4.350 -0.003 0.000 0.196 250 E C 1.137 177.668 176.600 -0.115 0.000 0.993 250 E CA 1.640 57.790 56.400 -0.416 0.000 0.819 250 E CB 0.021 29.444 29.700 -0.463 0.000 0.745 250 E HN 0.606 nan 8.360 nan 0.000 0.477 251 D N -1.251 119.204 120.400 0.092 0.000 2.349 251 D HA 0.044 4.682 4.640 -0.003 0.000 0.224 251 D C 1.226 177.551 176.300 0.042 0.000 1.029 251 D CA 0.697 54.749 54.000 0.085 0.000 0.879 251 D CB 0.044 40.920 40.800 0.126 0.000 0.906 251 D HN 0.195 nan 8.370 nan 0.000 0.528 252 G N -0.646 108.163 108.800 0.016 0.000 2.157 252 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.248 252 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.248 252 G C 0.068 174.985 174.900 0.027 0.000 0.979 252 G CA 0.208 45.311 45.100 0.004 0.000 0.650 252 G HN 0.389 nan 8.290 nan 0.000 0.529 253 V N 1.489 121.437 119.914 0.055 0.000 2.439 253 V HA 0.618 4.736 4.120 -0.003 0.000 0.282 253 V C 0.733 176.887 176.094 0.100 0.000 1.039 253 V CA -0.769 61.578 62.300 0.077 0.000 0.913 253 V CB 1.647 33.515 31.823 0.074 0.000 0.983 253 V HN 0.446 nan 8.190 nan 0.000 0.460 254 L N 6.130 127.423 121.223 0.117 0.000 2.418 254 L HA 0.439 4.777 4.340 -0.003 0.000 0.274 254 L C 0.144 177.166 176.870 0.255 0.000 1.135 254 L CA 0.665 55.574 54.840 0.114 0.000 0.870 254 L CB 0.106 42.218 42.059 0.088 0.000 1.154 254 L HN 0.930 nan 8.230 nan 0.000 0.462 255 E N 4.027 124.403 120.200 0.294 0.000 2.408 255 E HA 0.588 4.936 4.350 -0.003 0.000 0.275 255 E C -1.735 175.170 176.600 0.509 0.000 0.935 255 E CA -1.085 55.581 56.400 0.444 0.000 0.775 255 E CB 1.607 31.542 29.700 0.391 0.000 1.277 255 E HN 0.419 nan 8.360 nan 0.000 0.455 256 L N 2.053 123.591 121.223 0.525 0.000 2.325 256 L HA 0.665 5.003 4.340 -0.003 0.000 0.281 256 L C -1.525 175.545 176.870 0.334 0.000 1.004 256 L CA -0.817 54.300 54.840 0.461 0.000 0.823 256 L CB 1.616 44.011 42.059 0.559 0.000 1.236 256 L HN 0.579 nan 8.230 nan 0.000 0.415 257 V N 4.618 124.624 119.914 0.154 0.000 2.735 257 V HA 0.805 4.923 4.120 -0.003 0.000 0.310 257 V C -0.846 175.119 176.094 -0.215 0.000 1.061 257 V CA 0.017 62.331 62.300 0.024 0.000 0.913 257 V CB 2.416 34.294 31.823 0.092 0.000 1.005 257 V HN 0.929 nan 8.190 nan 0.000 0.428 258 T N 6.682 121.046 114.554 -0.315 0.000 2.933 258 T HA 0.613 4.961 4.350 -0.003 0.000 0.305 258 T C -3.030 171.472 174.700 -0.330 0.000 1.092 258 T CA -1.513 60.237 62.100 -0.583 0.000 1.008 258 T CB 2.198 70.321 68.868 -1.241 0.000 1.102 258 T HN 0.564 nan 8.240 nan 0.000 0.469 259 P HA 0.177 nan 4.420 nan 0.000 0.265 259 P C -2.426 174.781 177.300 -0.154 0.000 1.187 259 P CA -0.729 62.273 63.100 -0.163 0.000 0.766 259 P CB 0.042 31.658 31.700 -0.141 0.000 0.820 260 P HA 0.115 nan 4.420 nan 0.000 0.276 260 P C -0.488 176.749 177.300 -0.105 0.000 1.252 260 P CA -0.106 62.940 63.100 -0.090 0.000 0.802 260 P CB 0.738 32.407 31.700 -0.053 0.000 1.035 261 L N 2.043 123.202 121.223 -0.105 0.000 2.384 261 L HA 0.205 4.544 4.340 -0.003 0.000 0.258 261 L C 1.413 178.216 176.870 -0.112 0.000 1.266 261 L CA 0.088 54.853 54.840 -0.126 0.000 1.162 261 L CB -1.370 40.612 42.059 -0.130 0.000 1.375 261 L HN 0.492 nan 8.230 nan 0.000 0.420 262 N N 0.037 118.672 118.700 -0.108 0.000 2.235 262 N HA 0.190 4.928 4.740 -0.003 0.000 0.209 262 N C 1.108 176.553 175.510 -0.108 0.000 1.122 262 N CA 0.397 53.397 53.050 -0.084 0.000 0.845 262 N CB 0.839 39.299 38.487 -0.045 0.000 1.004 262 N HN 0.538 nan 8.380 nan 0.000 0.499 263 G N 0.650 109.354 108.800 -0.162 0.000 2.428 263 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.199 263 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.199 263 G C 0.724 175.460 174.900 -0.273 0.000 1.005 263 G CA 0.181 45.164 45.100 -0.194 0.000 0.671 263 G HN 0.495 nan 8.290 nan 0.000 0.485 264 V N -0.608 119.124 119.914 -0.304 0.000 3.647 264 V HA 0.579 4.698 4.120 -0.003 0.000 0.279 264 V C 0.679 176.591 176.094 -0.302 0.000 1.314 264 V CA -0.255 61.815 62.300 -0.383 0.000 1.125 264 V CB 0.028 31.513 31.823 -0.563 0.000 0.907 264 V HN 0.303 nan 8.190 nan 0.000 0.434 265 I N 2.005 122.426 120.570 -0.248 0.000 2.441 265 I HA 0.434 4.602 4.170 -0.003 0.000 0.295 265 I C -0.384 175.605 176.117 -0.212 0.000 0.994 265 I CA -0.951 60.226 61.300 -0.206 0.000 1.144 265 I CB 1.818 39.713 38.000 -0.175 0.000 1.314 265 I HN 0.060 nan 8.210 nan 0.000 0.445 266 L N 8.561 129.677 121.223 -0.177 0.000 2.281 266 L HA 0.386 4.725 4.340 -0.003 0.000 0.285 266 L C -2.051 174.736 176.870 -0.139 0.000 1.074 266 L CA -1.507 53.234 54.840 -0.164 0.000 0.817 266 L CB 1.208 43.206 42.059 -0.103 0.000 1.168 266 L HN 0.298 nan 8.230 nan 0.000 0.434 267 P HA 0.088 nan 4.420 nan 0.000 0.264 267 P C 0.206 177.453 177.300 -0.088 0.000 1.537 267 P CA -0.150 62.873 63.100 -0.127 0.000 1.189 267 P CB -0.016 31.594 31.700 -0.150 0.000 1.687 268 G N 2.062 110.829 108.800 -0.055 0.000 2.491 268 G HA2 0.183 4.141 3.960 -0.003 0.000 0.242 268 G HA3 0.183 4.141 3.960 -0.003 0.000 0.242 268 G C 1.163 176.052 174.900 -0.019 0.000 1.266 268 G CA -0.574 44.515 45.100 -0.019 0.000 0.844 268 G HN 0.201 nan 8.290 nan 0.000 0.571 269 V N 2.339 122.248 119.914 -0.009 0.000 2.453 269 V HA -0.136 3.982 4.120 -0.003 0.000 0.247 269 V C 2.875 178.980 176.094 0.018 0.000 1.048 269 V CA 1.292 63.580 62.300 -0.020 0.000 1.049 269 V CB -0.365 31.465 31.823 0.012 0.000 0.672 269 V HN 0.533 nan 8.190 nan 0.000 0.457 270 V N 0.275 120.223 119.914 0.057 0.000 2.427 270 V HA -0.214 3.904 4.120 -0.003 0.000 0.248 270 V C 2.550 178.635 176.094 -0.014 0.000 1.051 270 V CA 2.170 64.482 62.300 0.021 0.000 1.048 270 V CB -0.831 30.985 31.823 -0.011 0.000 0.666 270 V HN 0.506 nan 8.190 nan 0.000 0.456 271 R N 0.256 120.802 120.500 0.075 0.000 2.080 271 R HA -0.286 4.052 4.340 -0.003 0.000 0.236 271 R C 2.413 178.804 176.300 0.153 0.000 1.137 271 R CA 2.391 58.629 56.100 0.231 0.000 0.943 271 R CB -0.306 30.087 30.300 0.155 0.000 0.846 271 R HN 0.481 nan 8.270 nan 0.000 0.431 272 Q N 0.368 120.181 119.800 0.022 0.000 2.124 272 Q HA -0.064 4.274 4.340 -0.003 0.000 0.202 272 Q C 1.947 177.902 176.000 -0.076 0.000 0.977 272 Q CA 2.389 58.174 55.803 -0.030 0.000 0.850 272 Q CB -0.127 28.558 28.738 -0.088 0.000 0.901 272 Q HN 0.322 nan 8.270 nan 0.000 0.429 273 S N -0.111 115.493 115.700 -0.159 0.000 2.402 273 S HA -0.042 4.427 4.470 -0.003 0.000 0.229 273 S C 1.734 176.282 174.600 -0.086 0.000 1.021 273 S CA 1.055 59.117 58.200 -0.229 0.000 0.974 273 S CB -0.207 62.852 63.200 -0.235 0.000 0.800 273 S HN 0.382 nan 8.310 nan 0.000 0.484 274 L N 0.775 121.845 121.223 -0.254 0.000 2.109 274 L HA 0.003 4.341 4.340 -0.003 0.000 0.207 274 L C 2.177 178.945 176.870 -0.170 0.000 1.086 274 L CA 0.877 55.355 54.840 -0.604 0.000 0.760 274 L CB -0.589 40.793 42.059 -1.128 0.000 0.910 274 L HN 0.282 nan 8.230 nan 0.000 0.437 275 L N -0.333 120.912 121.223 0.036 0.000 2.093 275 L HA -0.204 4.135 4.340 -0.003 0.000 0.208 275 L C 2.246 179.151 176.870 0.059 0.000 1.085 275 L CA 1.037 55.956 54.840 0.132 0.000 0.755 275 L CB -0.530 41.615 42.059 0.143 0.000 0.904 275 L HN 0.268 nan 8.230 nan 0.000 0.435 276 D N -0.245 120.193 120.400 0.063 0.000 2.097 276 D HA -0.176 4.462 4.640 -0.003 0.000 0.197 276 D C 2.336 178.646 176.300 0.016 0.000 0.984 276 D CA 1.319 55.385 54.000 0.109 0.000 0.826 276 D CB -0.108 40.873 40.800 0.302 0.000 0.973 276 D HN 0.244 nan 8.370 nan 0.000 0.460 277 M N 0.489 120.077 119.600 -0.020 0.000 2.086 277 M HA -0.136 4.342 4.480 -0.003 0.000 0.261 277 M C 2.282 177.988 176.300 -0.991 0.000 1.067 277 M CA 1.502 56.579 55.300 -0.371 0.000 1.116 277 M CB -0.202 32.274 32.600 -0.207 0.000 1.348 277 M HN -0.018 nan 8.290 nan 0.000 0.407 278 A N -0.695 121.751 122.820 -0.623 0.000 1.972 278 A HA -0.217 4.101 4.320 -0.003 0.000 0.219 278 A C 1.929 179.305 177.584 -0.348 0.000 1.169 278 A CA 1.701 53.417 52.037 -0.535 0.000 0.635 278 A CB -0.593 18.467 19.000 0.099 0.000 0.810 278 A HN 0.481 nan 8.150 nan 0.000 0.446 279 Q N -0.191 119.491 119.800 -0.197 0.000 2.187 279 Q HA -0.092 4.246 4.340 -0.003 0.000 0.199 279 Q C 2.070 178.013 176.000 -0.095 0.000 0.957 279 Q CA 2.126 57.870 55.803 -0.098 0.000 0.857 279 Q CB -0.446 28.277 28.738 -0.025 0.000 0.929 279 Q HN 0.747 nan 8.270 nan 0.000 0.453 280 T N -2.973 111.495 114.554 -0.143 0.000 3.023 280 T HA -0.078 4.270 4.350 -0.003 0.000 0.266 280 T C 1.118 175.858 174.700 0.066 0.000 1.093 280 T CA 0.526 62.594 62.100 -0.053 0.000 1.129 280 T CB -0.315 68.524 68.868 -0.048 0.000 0.899 280 T HN 0.289 nan 8.240 nan 0.000 0.491 281 W N 1.965 123.222 121.300 -0.072 0.000 2.453 281 W HA 0.402 5.061 4.660 -0.003 0.000 0.289 281 W C 2.128 178.561 176.519 -0.142 0.000 1.215 281 W CA 0.353 57.629 57.345 -0.114 0.000 1.297 281 W CB -1.327 28.029 29.460 -0.173 0.000 1.113 281 W HN 0.501 nan 8.180 nan 0.000 0.551 282 G N 0.810 109.626 108.800 0.026 0.000 2.225 282 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.267 282 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.267 282 G C 0.825 175.701 174.900 -0.039 0.000 1.024 282 G CA 0.773 45.855 45.100 -0.029 0.000 0.784 282 G HN 0.410 nan 8.290 nan 0.000 0.507 283 E N -1.434 118.687 120.200 -0.130 0.000 2.400 283 E HA 0.355 4.703 4.350 -0.003 0.000 0.195 283 E C 0.702 177.398 176.600 0.160 0.000 1.012 283 E CA 0.749 57.149 56.400 -0.001 0.000 0.875 283 E CB 0.206 29.953 29.700 0.078 0.000 0.859 283 E HN 0.823 nan 8.360 nan 0.000 0.498 284 F N -2.065 118.013 119.950 0.214 0.000 2.711 284 F HA 0.448 4.974 4.527 -0.003 0.000 0.313 284 F C -0.645 175.274 175.800 0.199 0.000 1.141 284 F CA -1.630 56.502 58.000 0.220 0.000 0.941 284 F CB 0.830 40.024 39.000 0.323 0.000 1.349 284 F HN -0.421 nan 8.300 nan 0.000 0.464 285 R N 1.318 122.077 120.500 0.433 0.000 2.491 285 R HA 0.601 4.939 4.340 -0.003 0.000 0.283 285 R C -1.679 174.859 176.300 0.398 0.000 1.072 285 R CA -0.243 56.035 56.100 0.295 0.000 1.048 285 R CB 0.986 31.414 30.300 0.214 0.000 0.983 285 R HN 0.684 nan 8.270 nan 0.000 0.450 286 V N 6.225 126.298 119.914 0.266 0.000 2.409 286 V HA 0.327 4.445 4.120 -0.003 0.000 0.290 286 V C -0.240 175.962 176.094 0.179 0.000 1.017 286 V CA -0.649 61.819 62.300 0.280 0.000 0.841 286 V CB 1.301 33.261 31.823 0.228 0.000 1.003 286 V HN 0.647 nan 8.190 nan 0.000 0.426 287 V N 1.518 121.535 119.914 0.172 0.000 3.102 287 V HA 0.725 4.843 4.120 -0.003 0.000 0.312 287 V C -0.712 175.416 176.094 0.055 0.000 1.135 287 V CA -0.951 61.408 62.300 0.100 0.000 1.022 287 V CB 2.511 34.385 31.823 0.084 0.000 1.056 287 V HN 0.757 nan 8.190 nan 0.000 0.436 288 E N 1.836 122.047 120.200 0.018 0.000 2.114 288 E HA 0.685 5.033 4.350 -0.003 0.000 0.266 288 E C -0.674 175.921 176.600 -0.008 0.000 0.896 288 E CA -0.503 55.880 56.400 -0.029 0.000 0.750 288 E CB 1.976 31.650 29.700 -0.043 0.000 1.121 288 E HN 0.641 nan 8.360 nan 0.000 0.413 289 R N 1.852 122.348 120.500 -0.006 0.000 2.680 289 R HA 0.284 4.622 4.340 -0.003 0.000 0.269 289 R C -1.010 175.305 176.300 0.025 0.000 1.026 289 R CA -0.536 55.582 56.100 0.030 0.000 0.889 289 R CB 1.854 32.203 30.300 0.081 0.000 1.241 289 R HN 0.384 nan 8.270 nan 0.000 0.463 290 T N 3.559 118.140 114.554 0.045 0.000 2.916 290 T HA 0.288 4.636 4.350 -0.003 0.000 0.303 290 T C 0.124 174.877 174.700 0.087 0.000 1.025 290 T CA 0.340 62.471 62.100 0.052 0.000 1.142 290 T CB 0.038 68.947 68.868 0.068 0.000 0.947 290 T HN 0.264 nan 8.240 nan 0.000 0.544 291 I N 3.398 124.004 120.570 0.060 0.000 2.406 291 I HA 0.347 4.515 4.170 -0.003 0.000 0.290 291 I C 0.756 176.919 176.117 0.075 0.000 0.999 291 I CA -0.829 60.521 61.300 0.082 0.000 1.124 291 I CB 1.907 39.875 38.000 -0.053 0.000 1.289 291 I HN 0.626 nan 8.210 nan 0.000 0.441 292 T N 2.521 117.141 114.554 0.109 0.000 2.945 292 T HA 0.361 4.710 4.350 -0.003 0.000 0.286 292 T C 1.033 175.762 174.700 0.048 0.000 1.025 292 T CA -0.893 61.253 62.100 0.077 0.000 1.039 292 T CB 1.706 70.616 68.868 0.070 0.000 1.068 292 T HN 0.362 nan 8.240 nan 0.000 0.497 293 M N 0.718 120.316 119.600 -0.004 0.000 2.213 293 M HA 0.003 4.481 4.480 -0.003 0.000 0.263 293 M C 2.004 178.283 176.300 -0.034 0.000 1.062 293 M CA 1.574 56.796 55.300 -0.130 0.000 1.105 293 M CB -1.217 31.140 32.600 -0.406 0.000 1.385 293 M HN 0.753 nan 8.290 nan 0.000 0.417 294 K N -0.203 120.218 120.400 0.034 0.000 2.057 294 K HA -0.176 4.142 4.320 -0.003 0.000 0.207 294 K C 2.052 178.683 176.600 0.052 0.000 1.049 294 K CA 1.252 57.571 56.287 0.053 0.000 0.931 294 K CB -0.119 32.404 32.500 0.038 0.000 0.714 294 K HN 0.460 nan 8.250 nan 0.000 0.440 295 Q N 0.423 120.269 119.800 0.077 0.000 2.119 295 Q HA -0.130 4.208 4.340 -0.003 0.000 0.201 295 Q C 2.104 178.232 176.000 0.212 0.000 0.972 295 Q CA 0.890 56.757 55.803 0.106 0.000 0.847 295 Q CB -0.039 28.817 28.738 0.196 0.000 0.903 295 Q HN 0.154 nan 8.270 nan 0.000 0.433 296 L N 0.399 121.761 121.223 0.231 0.000 2.027 296 L HA -0.138 4.201 4.340 -0.003 0.000 0.206 296 L C 1.895 178.847 176.870 0.137 0.000 1.074 296 L CA 1.515 56.495 54.840 0.234 0.000 0.745 296 L CB -0.351 41.745 42.059 0.062 0.000 0.898 296 L HN 0.196 nan 8.230 nan 0.000 0.433 297 L N -0.717 120.552 121.223 0.076 0.000 2.012 297 L HA -0.242 4.097 4.340 -0.003 0.000 0.210 297 L C 2.824 179.730 176.870 0.061 0.000 1.073 297 L CA 1.693 56.575 54.840 0.070 0.000 0.748 297 L CB -0.501 41.608 42.059 0.083 0.000 0.891 297 L HN 0.290 nan 8.230 nan 0.000 0.431 298 R N -0.071 120.454 120.500 0.042 0.000 2.081 298 R HA -0.184 4.154 4.340 -0.003 0.000 0.235 298 R C 2.248 178.542 176.300 -0.011 0.000 1.131 298 R CA 1.454 57.556 56.100 0.002 0.000 0.960 298 R CB -0.208 30.071 30.300 -0.034 0.000 0.856 298 R HN 0.373 nan 8.270 nan 0.000 0.436 299 A N 0.685 123.511 122.820 0.009 0.000 1.929 299 A HA -0.067 4.251 4.320 -0.003 0.000 0.216 299 A C 2.130 179.752 177.584 0.065 0.000 1.176 299 A CA 0.866 52.912 52.037 0.014 0.000 0.628 299 A CB -0.336 18.727 19.000 0.105 0.000 0.816 299 A HN 0.314 nan 8.150 nan 0.000 0.444 300 L N -0.774 120.502 121.223 0.087 0.000 2.056 300 L HA -0.179 4.159 4.340 -0.003 0.000 0.207 300 L C 2.542 179.447 176.870 0.058 0.000 1.078 300 L CA 1.561 56.448 54.840 0.078 0.000 0.749 300 L CB -0.523 41.582 42.059 0.077 0.000 0.901 300 L HN 0.443 nan 8.230 nan 0.000 0.433 301 E N 0.029 120.256 120.200 0.046 0.000 2.150 301 E HA -0.210 4.138 4.350 -0.003 0.000 0.193 301 E C 1.675 178.287 176.600 0.020 0.000 0.985 301 E CA 1.039 57.460 56.400 0.034 0.000 0.814 301 E CB 0.049 29.766 29.700 0.028 0.000 0.752 301 E HN 0.511 nan 8.360 nan 0.000 0.466 302 E N -0.519 119.685 120.200 0.007 0.000 2.479 302 E HA 0.074 4.422 4.350 -0.003 0.000 0.193 302 E C 0.657 177.256 176.600 -0.002 0.000 1.049 302 E CA 0.209 56.604 56.400 -0.009 0.000 0.870 302 E CB 0.604 30.282 29.700 -0.037 0.000 0.944 302 E HN 0.317 nan 8.360 nan 0.000 0.492 303 G N 2.205 111.016 108.800 0.018 0.000 2.249 303 G HA2 -0.355 3.604 3.960 -0.003 0.000 0.273 303 G HA3 -0.355 3.604 3.960 -0.003 0.000 0.273 303 G C 0.735 175.647 174.900 0.019 0.000 1.036 303 G CA 0.469 45.585 45.100 0.027 0.000 0.824 303 G HN 0.271 nan 8.290 nan 0.000 0.504 304 R N -1.205 119.306 120.500 0.019 0.000 2.280 304 R HA 0.212 4.550 4.340 -0.003 0.000 0.195 304 R C 0.975 177.328 176.300 0.088 0.000 0.935 304 R CA 0.306 56.412 56.100 0.010 0.000 1.033 304 R CB 0.580 30.840 30.300 -0.065 0.000 0.964 304 R HN 0.351 nan 8.270 nan 0.000 0.489 305 V N 1.734 121.729 119.914 0.135 0.000 2.488 305 V HA 0.117 4.235 4.120 -0.003 0.000 0.277 305 V C 1.123 177.273 176.094 0.093 0.000 1.046 305 V CA 0.111 62.519 62.300 0.180 0.000 0.986 305 V CB 1.474 33.399 31.823 0.170 0.000 0.989 305 V HN 0.237 nan 8.190 nan 0.000 0.475 306 R N 2.479 123.023 120.500 0.074 0.000 2.084 306 R HA 0.315 4.653 4.340 -0.003 0.000 0.209 306 R C -0.044 176.343 176.300 0.146 0.000 1.173 306 R CA 0.332 56.466 56.100 0.056 0.000 1.053 306 R CB 0.488 30.741 30.300 -0.078 0.000 0.948 306 R HN 0.714 nan 8.270 nan 0.000 0.460 307 E N 0.209 120.553 120.200 0.240 0.000 2.331 307 E HA 0.398 4.746 4.350 -0.003 0.000 0.275 307 E C -1.690 175.096 176.600 0.310 0.000 0.895 307 E CA -0.564 56.015 56.400 0.298 0.000 0.753 307 E CB 3.435 33.372 29.700 0.394 0.000 1.216 307 E HN -0.182 nan 8.360 nan 0.000 0.434 308 V N 3.169 123.247 119.914 0.273 0.000 2.638 308 V HA 0.658 4.776 4.120 -0.003 0.000 0.306 308 V C -1.102 175.185 176.094 0.322 0.000 1.052 308 V CA -0.782 61.610 62.300 0.154 0.000 0.885 308 V CB 0.766 32.595 31.823 0.010 0.000 0.999 308 V HN 0.644 nan 8.190 nan 0.000 0.424 309 F N 1.506 121.506 119.950 0.084 0.000 2.686 309 F HA 0.953 5.478 4.527 -0.003 0.000 0.311 309 F C 0.065 175.941 175.800 0.128 0.000 1.128 309 F CA -1.050 57.003 58.000 0.089 0.000 0.946 309 F CB 1.403 40.449 39.000 0.077 0.000 1.336 309 F HN 0.636 nan 8.300 nan 0.000 0.457 310 G N 0.121 109.103 108.800 0.304 0.000 2.417 310 G HA2 0.583 4.541 3.960 -0.003 0.000 0.334 310 G HA3 0.583 4.541 3.960 -0.003 0.000 0.334 310 G C -1.465 173.592 174.900 0.262 0.000 1.150 310 G CA -0.654 44.573 45.100 0.212 0.000 0.923 310 G HN 1.113 nan 8.290 nan 0.000 0.485 311 S N -0.353 115.481 115.700 0.223 0.000 2.521 311 S HA 0.926 5.394 4.470 -0.003 0.000 0.295 311 S C -0.197 174.469 174.600 0.110 0.000 1.098 311 S CA -0.196 58.101 58.200 0.161 0.000 0.999 311 S CB 2.083 65.383 63.200 0.166 0.000 1.034 311 S HN 1.905 nan 8.310 nan 0.000 0.483 312 G N 0.663 109.503 108.800 0.066 0.000 2.489 312 G HA2 0.437 4.395 3.960 -0.003 0.000 0.291 312 G HA3 0.437 4.395 3.960 -0.003 0.000 0.291 312 G C 0.105 175.036 174.900 0.051 0.000 1.487 312 G CA -0.205 44.931 45.100 0.060 0.000 0.795 312 G HN 0.544 nan 8.290 nan 0.000 0.513 313 T N 1.006 115.612 114.554 0.088 0.000 2.684 313 T HA -0.080 4.268 4.350 -0.003 0.000 0.267 313 T C 2.805 177.581 174.700 0.128 0.000 1.036 313 T CA 2.906 65.086 62.100 0.132 0.000 1.148 313 T CB -0.420 68.580 68.868 0.221 0.000 0.863 313 T HN 0.986 nan 8.240 nan 0.000 0.436 314 A N 0.401 123.256 122.820 0.059 0.000 1.851 314 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 314 A C 2.487 180.032 177.584 -0.065 0.000 1.195 314 A CA 1.688 53.667 52.037 -0.097 0.000 0.622 314 A CB -1.059 17.648 19.000 -0.489 0.000 0.831 314 A HN 0.633 nan 8.150 nan 0.000 0.444 315 C N -1.299 117.966 119.300 -0.059 0.000 2.791 315 C HA 0.206 4.665 4.460 -0.003 0.000 0.270 315 C C 1.509 176.508 174.990 0.015 0.000 1.257 315 C CA 0.036 59.041 59.018 -0.021 0.000 1.699 315 C CB -0.767 26.956 27.740 -0.028 0.000 1.904 315 C HN 0.643 nan 8.230 nan 0.000 0.603 316 Q N -0.287 119.523 119.800 0.018 0.000 1.914 316 Q HA -0.276 4.062 4.340 -0.003 0.000 0.217 316 Q C 0.127 176.127 176.000 0.001 0.000 2.819 316 Q CA 2.112 57.914 55.803 -0.002 0.000 0.438 316 Q CB -1.523 27.213 28.738 -0.004 0.000 0.787 316 Q HN 0.469 nan 8.270 nan 0.000 0.466 317 V N 0.522 120.442 119.914 0.010 0.000 2.482 317 V HA 0.749 4.868 4.120 -0.003 0.000 0.295 317 V C -0.626 175.498 176.094 0.051 0.000 1.026 317 V CA -0.073 62.246 62.300 0.032 0.000 0.856 317 V CB 1.616 33.401 31.823 -0.063 0.000 1.001 317 V HN 0.519 nan 8.190 nan 0.000 0.424 318 A N 6.971 129.861 122.820 0.117 0.000 2.285 318 A HA 0.900 5.218 4.320 -0.003 0.000 0.310 318 A C -2.832 174.847 177.584 0.158 0.000 1.266 318 A CA -1.779 50.322 52.037 0.106 0.000 0.832 318 A CB 1.031 20.083 19.000 0.087 0.000 1.163 318 A HN 0.588 nan 8.150 nan 0.000 0.499 319 P HA 0.268 nan 4.420 nan 0.000 0.271 319 P C -0.569 176.824 177.300 0.155 0.000 1.216 319 P CA -0.032 63.159 63.100 0.151 0.000 0.776 319 P CB 1.020 32.779 31.700 0.097 0.000 0.881 320 V N 4.076 124.078 119.914 0.148 0.000 2.417 320 V HA 0.199 4.317 4.120 -0.003 0.000 0.291 320 V C 1.245 177.383 176.094 0.073 0.000 1.024 320 V CA -0.120 62.226 62.300 0.078 0.000 0.861 320 V CB 1.003 32.846 31.823 0.033 0.000 0.985 320 V HN 0.777 nan 8.190 nan 0.000 0.436 321 H N 4.116 123.191 119.070 0.009 0.000 2.855 321 H HA 0.371 4.925 4.556 -0.003 0.000 0.259 321 H C 0.627 175.936 175.328 -0.032 0.000 0.972 321 H CA -0.387 55.646 56.048 -0.026 0.000 1.213 321 H CB 1.116 30.916 29.762 0.062 0.000 1.451 321 H HN 0.505 nan 8.280 nan 0.000 0.484 322 R N 0.623 120.865 120.500 -0.431 0.000 2.626 322 R HA 0.574 4.912 4.340 -0.003 0.000 0.274 322 R C -1.906 174.290 176.300 -0.173 0.000 1.031 322 R CA -0.613 55.347 56.100 -0.233 0.000 0.898 322 R CB 2.256 32.424 30.300 -0.220 0.000 1.222 322 R HN 0.121 nan 8.270 nan 0.000 0.455 323 I N 4.544 125.075 120.570 -0.066 0.000 2.478 323 I HA 0.264 4.432 4.170 -0.003 0.000 0.287 323 I C -1.047 175.089 176.117 0.031 0.000 1.042 323 I CA -1.054 60.227 61.300 -0.033 0.000 1.067 323 I CB 2.072 40.050 38.000 -0.036 0.000 1.233 323 I HN 0.432 nan 8.210 nan 0.000 0.431 324 L N 8.572 129.817 121.223 0.037 0.000 2.259 324 L HA 0.396 4.734 4.340 -0.003 0.000 0.288 324 L C -1.447 175.505 176.870 0.137 0.000 1.051 324 L CA -0.024 54.857 54.840 0.068 0.000 0.824 324 L CB 0.114 42.193 42.059 0.033 0.000 1.206 324 L HN 0.493 nan 8.230 nan 0.000 0.429 325 Y N 4.627 124.921 120.300 -0.009 0.000 2.406 325 Y HA 0.338 4.887 4.550 -0.003 0.000 0.340 325 Y C 0.417 176.317 175.900 -0.000 0.000 0.975 325 Y CA -0.955 57.138 58.100 -0.011 0.000 1.056 325 Y CB 1.185 39.646 38.460 0.002 0.000 1.210 325 Y HN 0.645 nan 8.280 nan 0.000 0.448 326 K N 4.573 124.693 120.400 -0.468 0.000 3.035 326 K HA -0.293 4.025 4.320 -0.003 0.000 0.262 326 K C -0.240 176.264 176.600 -0.159 0.000 1.024 326 K CA 1.372 57.424 56.287 -0.392 0.000 0.748 326 K CB -0.966 31.228 32.500 -0.510 0.000 1.247 326 K HN 0.941 nan 8.250 nan 0.000 0.482 327 D N -0.542 119.803 120.400 -0.092 0.000 2.945 327 D HA -0.177 4.461 4.640 -0.003 0.000 0.225 327 D C -0.783 175.512 176.300 -0.008 0.000 1.158 327 D CA 1.474 55.452 54.000 -0.037 0.000 0.805 327 D CB -0.254 40.522 40.800 -0.040 0.000 1.098 327 D HN 0.494 nan 8.370 nan 0.000 0.426 328 R N 0.126 120.633 120.500 0.011 0.000 2.599 328 R HA 0.440 4.778 4.340 -0.003 0.000 0.295 328 R C -0.336 176.006 176.300 0.069 0.000 0.963 328 R CA -0.874 55.251 56.100 0.041 0.000 0.883 328 R CB 1.079 31.411 30.300 0.053 0.000 1.171 328 R HN -0.041 nan 8.270 nan 0.000 0.450 329 N N 3.503 122.242 118.700 0.066 0.000 2.406 329 N HA 0.179 4.917 4.740 -0.003 0.000 0.251 329 N C -0.705 174.863 175.510 0.097 0.000 1.069 329 N CA -0.046 53.050 53.050 0.076 0.000 0.947 329 N CB 0.991 39.522 38.487 0.072 0.000 1.111 329 N HN 0.333 nan 8.380 nan 0.000 0.497 330 L N 2.734 124.017 121.223 0.099 0.000 2.257 330 L HA 0.221 4.559 4.340 -0.003 0.000 0.290 330 L C 0.443 177.379 176.870 0.111 0.000 1.044 330 L CA -0.801 54.102 54.840 0.104 0.000 0.810 330 L CB 0.405 42.516 42.059 0.087 0.000 1.193 330 L HN 0.431 nan 8.230 nan 0.000 0.425 331 H N 4.676 123.782 119.070 0.060 0.000 2.690 331 H HA 0.336 4.890 4.556 -0.003 0.000 0.314 331 H C -0.551 174.820 175.328 0.072 0.000 1.069 331 H CA -0.332 55.760 56.048 0.074 0.000 1.436 331 H CB 0.675 30.484 29.762 0.079 0.000 1.462 331 H HN 0.288 nan 8.280 nan 0.000 0.511 332 I N 8.587 128.861 120.570 -0.494 0.000 2.312 332 I HA 0.165 4.333 4.170 -0.003 0.000 0.290 332 I C -1.850 173.965 176.117 -0.503 0.000 1.008 332 I CA -2.900 58.211 61.300 -0.316 0.000 1.226 332 I CB 1.457 39.373 38.000 -0.140 0.000 1.371 332 I HN 0.671 nan 8.210 nan 0.000 0.468 333 P HA 0.007 nan 4.420 nan 0.000 0.263 333 P C 0.965 178.278 177.300 0.021 0.000 1.386 333 P CA 0.294 63.355 63.100 -0.064 0.000 0.797 333 P CB -0.075 31.656 31.700 0.052 0.000 1.381 334 T N 0.321 114.882 114.554 0.012 0.000 2.624 334 T HA -0.166 4.182 4.350 -0.003 0.000 0.268 334 T C 1.837 176.584 174.700 0.077 0.000 1.041 334 T CA 1.534 63.680 62.100 0.077 0.000 1.159 334 T CB -0.379 68.549 68.868 0.100 0.000 0.863 334 T HN 0.089 nan 8.240 nan 0.000 0.434 335 M N 1.517 121.165 119.600 0.080 0.000 2.254 335 M HA 0.003 4.482 4.480 -0.003 0.000 0.265 335 M C 2.008 178.350 176.300 0.069 0.000 1.066 335 M CA 1.058 56.401 55.300 0.071 0.000 1.123 335 M CB -0.923 31.721 32.600 0.073 0.000 1.388 335 M HN 0.398 nan 8.290 nan 0.000 0.425 336 E N -0.922 119.334 120.200 0.092 0.000 2.502 336 E HA 0.014 4.363 4.350 -0.003 0.000 0.194 336 E C 0.295 176.932 176.600 0.063 0.000 1.062 336 E CA 0.270 56.718 56.400 0.080 0.000 0.867 336 E CB -0.610 29.152 29.700 0.103 0.000 0.888 336 E HN 0.491 nan 8.360 nan 0.000 0.510 337 N N 0.424 119.162 118.700 0.063 0.000 2.275 337 N HA 0.157 4.895 4.740 -0.003 0.000 0.236 337 N C 0.609 176.150 175.510 0.052 0.000 1.154 337 N CA 0.619 53.705 53.050 0.060 0.000 0.866 337 N CB 1.605 40.138 38.487 0.076 0.000 1.093 337 N HN 0.393 nan 8.380 nan 0.000 0.515 338 G N 1.734 110.556 108.800 0.036 0.000 2.472 338 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.217 338 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.217 338 G C -2.377 172.527 174.900 0.008 0.000 2.125 338 G CA -0.584 44.526 45.100 0.017 0.000 1.637 338 G HN 0.216 nan 8.290 nan 0.000 0.548 339 P HA 0.373 nan 4.420 nan 0.000 0.273 339 P C 0.524 177.797 177.300 -0.046 0.000 1.428 339 P CA 0.170 63.267 63.100 -0.006 0.000 0.995 339 P CB 1.045 32.733 31.700 -0.019 0.000 1.286 340 E N 1.238 121.426 120.200 -0.020 0.000 2.086 340 E HA -0.230 4.118 4.350 -0.003 0.000 0.200 340 E C 1.556 178.071 176.600 -0.143 0.000 1.012 340 E CA 1.196 57.565 56.400 -0.052 0.000 0.812 340 E CB -0.189 29.511 29.700 0.000 0.000 0.743 340 E HN 0.299 nan 8.360 nan 0.000 0.453 341 L N 0.858 121.956 121.223 -0.208 0.000 2.072 341 L HA -0.103 4.235 4.340 -0.003 0.000 0.205 341 L C 2.085 178.684 176.870 -0.452 0.000 1.079 341 L CA 1.353 55.927 54.840 -0.443 0.000 0.752 341 L CB -0.205 41.419 42.059 -0.725 0.000 0.906 341 L HN 0.116 nan 8.230 nan 0.000 0.436 342 I N -0.946 119.386 120.570 -0.397 0.000 2.163 342 I HA -0.346 3.822 4.170 -0.003 0.000 0.243 342 I C 2.345 178.373 176.117 -0.148 0.000 1.085 342 I CA 1.496 62.573 61.300 -0.372 0.000 1.347 342 I CB -0.321 37.441 38.000 -0.397 0.000 1.044 342 I HN 0.251 nan 8.210 nan 0.000 0.408 343 L N 0.010 121.158 121.223 -0.126 0.000 2.083 343 L HA -0.203 4.135 4.340 -0.003 0.000 0.209 343 L C 2.738 179.579 176.870 -0.048 0.000 1.083 343 L CA 1.192 55.991 54.840 -0.068 0.000 0.752 343 L CB -0.532 41.489 42.059 -0.063 0.000 0.899 343 L HN 0.214 nan 8.230 nan 0.000 0.433 344 R N -0.088 120.353 120.500 -0.099 0.000 2.066 344 R HA -0.136 4.203 4.340 -0.003 0.000 0.232 344 R C 2.384 178.746 176.300 0.104 0.000 1.131 344 R CA 1.424 57.467 56.100 -0.095 0.000 0.955 344 R CB -0.258 29.875 30.300 -0.278 0.000 0.851 344 R HN 0.198 nan 8.270 nan 0.000 0.432 345 F N 0.485 120.494 119.950 0.098 0.000 2.102 345 F HA -0.255 4.270 4.527 -0.003 0.000 0.298 345 F C 2.706 178.522 175.800 0.027 0.000 1.105 345 F CA 1.022 59.086 58.000 0.106 0.000 1.239 345 F CB -0.068 38.907 39.000 -0.043 0.000 0.991 345 F HN 0.172 nan 8.300 nan 0.000 0.474 346 Q N 0.948 120.854 119.800 0.176 0.000 2.084 346 Q HA -0.227 4.111 4.340 -0.003 0.000 0.202 346 Q C 2.088 178.130 176.000 0.071 0.000 0.978 346 Q CA 1.714 57.561 55.803 0.074 0.000 0.844 346 Q CB -0.181 28.573 28.738 0.027 0.000 0.898 346 Q HN 0.242 nan 8.270 nan 0.000 0.426 347 K N -0.187 120.255 120.400 0.071 0.000 2.026 347 K HA -0.188 4.130 4.320 -0.003 0.000 0.208 347 K C 1.954 178.604 176.600 0.084 0.000 1.048 347 K CA 1.421 57.741 56.287 0.055 0.000 0.929 347 K CB -0.067 32.448 32.500 0.024 0.000 0.713 347 K HN 0.144 nan 8.250 nan 0.000 0.439 348 E N 0.767 121.051 120.200 0.139 0.000 2.106 348 E HA -0.156 4.192 4.350 -0.003 0.000 0.192 348 E C 2.136 178.815 176.600 0.131 0.000 0.984 348 E CA 0.922 57.425 56.400 0.172 0.000 0.806 348 E CB -0.028 29.864 29.700 0.321 0.000 0.750 348 E HN 0.362 nan 8.360 nan 0.000 0.458 349 L N 0.491 121.782 121.223 0.113 0.000 2.056 349 L HA -0.175 4.163 4.340 -0.003 0.000 0.207 349 L C 2.574 179.405 176.870 -0.065 0.000 1.078 349 L CA 1.148 55.994 54.840 0.010 0.000 0.749 349 L CB -0.238 41.770 42.059 -0.085 0.000 0.901 349 L HN 0.010 nan 8.230 nan 0.000 0.433 350 K N -0.066 120.338 120.400 0.007 0.000 2.097 350 K HA -0.196 4.122 4.320 -0.003 0.000 0.206 350 K C 1.962 178.650 176.600 0.147 0.000 1.049 350 K CA 1.393 57.744 56.287 0.106 0.000 0.933 350 K CB -0.046 32.537 32.500 0.139 0.000 0.717 350 K HN 0.382 nan 8.250 nan 0.000 0.442 351 E N 0.451 120.707 120.200 0.092 0.000 2.106 351 E HA -0.141 4.207 4.350 -0.003 0.000 0.192 351 E C 1.987 178.639 176.600 0.086 0.000 0.984 351 E CA 0.895 57.351 56.400 0.092 0.000 0.806 351 E CB 0.009 29.755 29.700 0.077 0.000 0.750 351 E HN 0.288 nan 8.360 nan 0.000 0.458 352 I N 0.827 121.430 120.570 0.056 0.000 2.277 352 I HA -0.239 3.930 4.170 -0.003 0.000 0.243 352 I C 2.405 178.542 176.117 0.034 0.000 1.094 352 I CA 0.964 62.302 61.300 0.064 0.000 1.393 352 I CB -0.116 37.904 38.000 0.034 0.000 1.078 352 I HN 0.050 nan 8.210 nan 0.000 0.417 353 Q N -0.042 119.670 119.800 -0.148 0.000 2.084 353 Q HA -0.192 4.146 4.340 -0.003 0.000 0.202 353 Q C 1.386 177.123 176.000 -0.438 0.000 0.978 353 Q CA 1.719 57.205 55.803 -0.529 0.000 0.844 353 Q CB -0.100 27.785 28.738 -1.421 0.000 0.898 353 Q HN 0.545 nan 8.270 nan 0.000 0.426 354 Y N -0.706 119.540 120.300 -0.091 0.000 2.470 354 Y HA 0.236 4.784 4.550 -0.003 0.000 0.284 354 Y C 1.137 177.068 175.900 0.053 0.000 1.188 354 Y CA 0.175 58.288 58.100 0.023 0.000 1.269 354 Y CB 0.576 39.049 38.460 0.022 0.000 1.094 354 Y HN 0.183 nan 8.280 nan 0.000 0.518 355 G N 0.815 109.705 108.800 0.150 0.000 2.246 355 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.273 355 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.273 355 G C 0.741 175.709 174.900 0.113 0.000 1.055 355 G CA 0.725 45.901 45.100 0.128 0.000 0.851 355 G HN 0.562 nan 8.290 nan 0.000 0.500 356 I N -1.408 119.230 120.570 0.112 0.000 2.584 356 I HA 0.173 4.341 4.170 -0.003 0.000 0.255 356 I C 1.600 177.760 176.117 0.072 0.000 1.145 356 I CA 0.536 61.886 61.300 0.084 0.000 1.462 356 I CB 0.052 38.099 38.000 0.077 0.000 1.102 356 I HN 0.125 nan 8.210 nan 0.000 0.433 357 R N 1.488 122.039 120.500 0.085 0.000 2.575 357 R HA 0.587 4.925 4.340 -0.003 0.000 0.293 357 R C -1.124 175.238 176.300 0.103 0.000 0.983 357 R CA -0.549 55.600 56.100 0.082 0.000 0.887 357 R CB 1.989 32.343 30.300 0.090 0.000 1.184 357 R HN 0.029 nan 8.270 nan 0.000 0.445 358 A N 3.223 126.090 122.820 0.078 0.000 2.450 358 A HA 0.324 4.643 4.320 -0.003 0.000 0.255 358 A C -0.784 176.854 177.584 0.090 0.000 1.096 358 A CA 0.214 52.300 52.037 0.081 0.000 0.778 358 A CB 0.133 19.157 19.000 0.040 0.000 1.031 358 A HN 0.836 nan 8.150 nan 0.000 0.494 359 H N 0.004 119.089 119.070 0.026 0.000 2.996 359 H HA 0.332 4.886 4.556 -0.003 0.000 0.368 359 H C 0.903 176.265 175.328 0.056 0.000 1.185 359 H CA -0.030 56.007 56.048 -0.019 0.000 1.160 359 H CB 1.527 31.257 29.762 -0.053 0.000 1.820 359 H HN 0.789 nan 8.280 nan 0.000 0.547 360 E N 2.039 122.275 120.200 0.061 0.000 2.409 360 E HA -0.143 4.205 4.350 -0.003 0.000 0.198 360 E C 0.577 177.452 176.600 0.458 0.000 1.024 360 E CA 0.637 57.138 56.400 0.169 0.000 0.861 360 E CB 0.109 29.814 29.700 0.007 0.000 0.788 360 E HN 0.551 nan 8.360 nan 0.000 0.521 361 W N 0.902 122.416 121.300 0.357 0.000 2.519 361 W HA 0.172 4.829 4.660 -0.004 0.000 0.266 361 W C 0.446 177.107 176.519 0.236 0.000 1.253 361 W CA -0.056 57.421 57.345 0.220 0.000 1.274 361 W CB -0.139 29.287 29.460 -0.056 0.000 1.114 361 W HN 0.098 nan 8.180 nan 0.000 0.596 362 M N -0.044 119.854 119.600 0.497 0.000 2.264 362 M HA 0.182 4.661 4.480 -0.003 0.000 0.352 362 M C -0.904 175.645 176.300 0.416 0.000 1.173 362 M CA -1.293 54.230 55.300 0.371 0.000 1.075 362 M CB 0.297 33.070 32.600 0.288 0.000 1.621 362 M HN -0.190 nan 8.290 nan 0.000 0.457 363 F N 5.838 125.838 119.950 0.083 0.000 2.375 363 F HA 0.571 5.097 4.527 -0.003 0.000 0.361 363 F C -2.357 173.465 175.800 0.037 0.000 1.117 363 F CA -2.385 55.627 58.000 0.020 0.000 1.037 363 F CB 1.241 40.026 39.000 -0.359 0.000 1.192 363 F HN 0.341 nan 8.300 nan 0.000 0.452 364 P HA 0.166 nan 4.420 nan 0.000 0.276 364 P C -0.630 176.396 177.300 -0.457 0.000 1.230 364 P CA -0.037 62.891 63.100 -0.286 0.000 0.776 364 P CB 1.197 32.782 31.700 -0.192 0.000 0.888 365 V N 0.000 119.798 119.914 -0.193 0.000 2.409 365 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 365 V CA 0.000 62.228 62.300 -0.120 0.000 1.235 365 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556