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 1yw1_1_A DATA FIRST_RESID 3 DATA SEQUENCE RADFIQFGAX IHGVGGTTDG WRHPDVDPSA STNIEFYXKK AQTAEKGLFS DATA SEQUENCE FIFIADGLFI SEKSIPHFLN RFEPITILSA LASVTKNIGL VGTFSTSFTE DATA SEQUENCE PFTISRQLXS LDHISGGRAG WNLVTSPQEG AARNHSKSNL PEHTERYEIA DATA SEQUENCE QEHLDVVRGL WNSWEHDAFI HNKKTGQFFD QAKLHRLNHK GKYFQVEGPL DATA SEQUENCE NIGRSKQGEP VVFQAGSSET GRQFAAKNAD AIFTHSNSLE ETKAFYADVK DATA SEQUENCE SRAADEGRDP SSVRIFPGIS PIVADTEEEA EKKYREFAEL IPIENAVTYL DATA SEQUENCE ARXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXEA KARNLTLREV DATA SEQUENCE AQEXAFPRTL FIGTPERVAS LIETWFNAEA ADGFIVGSDI PGTLDAFVEK DATA SEQUENCE VIPILQERGL YRQDYRGGTL RENLGLGIP 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.226 176.300 -0.123 0.000 0.893 3 R CA 0.000 55.983 56.100 -0.195 0.000 0.921 3 R CB 0.000 30.050 30.300 -0.417 0.000 0.687 4 A N 2.542 125.304 122.820 -0.097 0.000 1.869 4 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 4 A C 0.559 178.086 177.584 -0.096 0.000 1.203 4 A CA 1.979 53.968 52.037 -0.080 0.000 0.638 4 A CB -0.636 18.339 19.000 -0.042 0.000 0.831 4 A HN 0.762 nan 8.150 nan 0.000 0.450 5 D N -1.516 118.876 120.400 -0.014 0.000 2.357 5 D HA 0.410 5.050 4.640 -0.001 0.000 0.242 5 D C -0.205 176.162 176.300 0.113 0.000 1.153 5 D CA -0.495 53.555 54.000 0.083 0.000 0.918 5 D CB 0.032 40.926 40.800 0.156 0.000 1.181 5 D HN 0.209 nan 8.370 nan 0.000 0.435 6 F N -0.540 119.497 119.950 0.145 0.000 2.368 6 F HA 0.310 4.837 4.527 -0.001 0.000 0.315 6 F C 1.009 176.775 175.800 -0.056 0.000 1.145 6 F CA -1.019 57.025 58.000 0.074 0.000 1.095 6 F CB 0.546 39.528 39.000 -0.030 0.000 1.286 6 F HN 0.235 nan 8.300 nan 0.000 0.530 7 I N 0.967 121.433 120.570 -0.174 0.000 2.581 7 I HA 0.241 4.410 4.170 -0.001 0.000 0.288 7 I C -0.714 175.254 176.117 -0.248 0.000 1.047 7 I CA -0.087 60.883 61.300 -0.549 0.000 1.374 7 I CB 0.895 38.344 38.000 -0.918 0.000 1.423 7 I HN 0.588 nan 8.210 nan 0.000 0.549 8 Q N 4.987 124.590 119.800 -0.328 0.000 2.433 8 Q HA 0.575 4.914 4.340 -0.001 0.000 0.279 8 Q C -1.780 173.971 176.000 -0.416 0.000 1.105 8 Q CA -0.503 55.182 55.803 -0.196 0.000 0.815 8 Q CB 2.727 31.578 28.738 0.189 0.000 1.403 8 Q HN 0.545 nan 8.270 nan 0.000 0.435 9 F N -0.440 119.520 119.950 0.017 0.000 2.551 9 F HA 0.758 5.284 4.527 -0.001 0.000 0.316 9 F C 0.499 175.952 175.800 -0.578 0.000 1.089 9 F CA -0.943 56.823 58.000 -0.390 0.000 0.915 9 F CB 2.256 40.506 39.000 -1.250 0.000 1.186 9 F HN 0.545 nan 8.300 nan 0.000 0.456 10 G N 0.666 109.191 108.800 -0.458 0.000 2.482 10 G HA2 0.725 4.684 3.960 -0.001 0.000 0.317 10 G HA3 0.725 4.684 3.960 -0.001 0.000 0.317 10 G C -1.470 173.370 174.900 -0.100 0.000 1.241 10 G CA -0.728 43.765 45.100 -1.012 0.000 0.967 10 G HN 0.870 nan 8.290 nan 0.000 0.482 14 H N 4.788 123.805 119.070 -0.088 0.000 2.567 14 H HA 0.284 4.839 4.556 -0.001 0.000 0.267 14 H C 1.118 176.110 175.328 -0.560 0.000 1.148 14 H CA 0.561 56.474 56.048 -0.225 0.000 1.031 14 H CB 1.053 30.696 29.762 -0.198 0.000 1.691 14 H HN 0.975 nan 8.280 nan 0.000 0.588 15 G N 0.753 109.464 108.800 -0.147 0.000 2.629 15 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.313 15 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.313 15 G C 0.837 175.476 174.900 -0.436 0.000 1.217 15 G CA 0.449 45.382 45.100 -0.279 0.000 0.994 15 G HN 0.284 nan 8.290 nan 0.000 0.549 16 V N 2.912 122.620 119.914 -0.342 0.000 3.623 16 V HA 0.476 4.595 4.120 -0.001 0.000 0.274 16 V C 1.486 177.492 176.094 -0.145 0.000 1.244 16 V CA 2.204 64.376 62.300 -0.215 0.000 1.182 16 V CB -1.040 30.703 31.823 -0.133 0.000 0.925 16 V HN 2.612 nan 8.190 nan 0.000 0.462 17 G N -0.593 108.055 108.800 -0.253 0.000 2.661 17 G HA2 0.013 3.972 3.960 -0.001 0.000 0.685 17 G HA3 0.013 3.972 3.960 -0.001 0.000 0.685 17 G C 0.380 175.247 174.900 -0.055 0.000 1.298 17 G CA -0.396 44.642 45.100 -0.103 0.000 0.855 17 G HN 0.831 nan 8.290 nan 0.000 0.560 18 G N -0.831 108.005 108.800 0.061 0.000 3.434 18 G HA2 0.594 4.553 3.960 -0.001 0.000 0.258 18 G HA3 0.594 4.553 3.960 -0.001 0.000 0.258 18 G C 0.674 175.553 174.900 -0.035 0.000 1.128 18 G CA 1.689 46.853 45.100 0.106 0.000 0.792 18 G HN 1.803 nan 8.290 nan 0.000 0.539 19 T N -2.760 111.747 114.554 -0.077 0.000 2.906 19 T HA 0.417 4.767 4.350 -0.001 0.000 0.295 19 T C 1.648 176.316 174.700 -0.052 0.000 1.061 19 T CA 0.540 62.582 62.100 -0.096 0.000 1.000 19 T CB 1.708 70.464 68.868 -0.187 0.000 1.103 19 T HN 0.057 nan 8.240 nan 0.000 0.486 20 T N -0.086 114.438 114.554 -0.049 0.000 2.915 20 T HA 0.044 4.393 4.350 -0.001 0.000 0.269 20 T C 0.532 175.321 174.700 0.147 0.000 1.071 20 T CA 1.567 63.676 62.100 0.015 0.000 1.132 20 T CB -0.341 68.513 68.868 -0.022 0.000 0.878 20 T HN 0.717 nan 8.240 nan 0.000 0.479 21 D N -0.316 120.102 120.400 0.029 0.000 2.538 21 D HA 0.300 4.940 4.640 -0.001 0.000 0.241 21 D C 1.776 177.890 176.300 -0.311 0.000 1.297 21 D CA 0.089 53.999 54.000 -0.150 0.000 0.804 21 D CB -0.004 40.670 40.800 -0.209 0.000 1.122 21 D HN 0.396 nan 8.370 nan 0.000 0.519 22 G N 0.871 109.613 108.800 -0.097 0.000 2.470 22 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.220 22 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.220 22 G C 1.254 176.151 174.900 -0.005 0.000 1.121 22 G CA 0.424 45.510 45.100 -0.022 0.000 0.766 22 G HN 0.429 nan 8.290 nan 0.000 0.553 23 W N 0.943 122.203 121.300 -0.068 0.000 2.611 23 W HA 0.130 4.789 4.660 -0.001 0.000 0.251 23 W C 1.566 178.039 176.519 -0.077 0.000 1.265 23 W CA 0.154 57.463 57.345 -0.061 0.000 1.295 23 W CB -0.540 28.872 29.460 -0.080 0.000 1.129 23 W HN 0.199 nan 8.180 nan 0.000 0.630 24 R N -0.001 120.049 120.500 -0.750 0.000 2.200 24 R HA -0.024 4.315 4.340 -0.001 0.000 0.208 24 R C 1.213 177.248 176.300 -0.442 0.000 1.033 24 R CA 0.150 55.765 56.100 -0.807 0.000 1.000 24 R CB -0.651 29.052 30.300 -0.995 0.000 0.906 24 R HN 0.110 nan 8.270 nan 0.000 0.462 25 H N 2.007 120.760 119.070 -0.529 0.000 3.115 25 H HA -0.037 4.519 4.556 -0.001 0.000 0.324 25 H C -1.652 173.540 175.328 -0.228 0.000 1.007 25 H CA -0.699 55.064 56.048 -0.475 0.000 1.385 25 H CB 1.263 30.591 29.762 -0.724 0.000 1.351 25 H HN -0.127 nan 8.280 nan 0.000 0.592 26 P HA -0.123 nan 4.420 nan 0.000 0.218 26 P C 0.785 178.070 177.300 -0.025 0.000 1.148 26 P CA 1.142 64.097 63.100 -0.242 0.000 0.822 26 P CB 0.314 31.823 31.700 -0.319 0.000 0.784 27 D N -1.271 119.251 120.400 0.203 0.000 2.312 27 D HA -0.016 4.623 4.640 -0.001 0.000 0.211 27 D C 0.386 176.834 176.300 0.248 0.000 0.964 27 D CA 0.589 54.772 54.000 0.304 0.000 0.877 27 D CB -0.069 40.986 40.800 0.425 0.000 0.924 27 D HN 0.052 nan 8.370 nan 0.000 0.515 28 V N 1.812 121.873 119.914 0.244 0.000 2.406 28 V HA 0.040 4.160 4.120 -0.001 0.000 0.272 28 V C 0.102 176.268 176.094 0.119 0.000 1.043 28 V CA -0.932 61.479 62.300 0.184 0.000 0.915 28 V CB 1.567 33.514 31.823 0.206 0.000 0.988 28 V HN -0.089 nan 8.190 nan 0.000 0.466 29 D N 8.143 128.590 120.400 0.078 0.000 2.346 29 D HA 0.146 4.786 4.640 -0.001 0.000 0.260 29 D C -1.128 175.165 176.300 -0.011 0.000 1.252 29 D CA -1.806 52.213 54.000 0.032 0.000 0.895 29 D CB 1.502 42.312 40.800 0.016 0.000 1.097 29 D HN 0.286 nan 8.370 nan 0.000 0.489 30 P HA -0.069 nan 4.420 nan 0.000 0.237 30 P C 0.605 177.839 177.300 -0.110 0.000 1.178 30 P CA 0.426 63.540 63.100 0.023 0.000 0.766 30 P CB 0.123 31.902 31.700 0.131 0.000 0.876 31 S N -1.480 114.159 115.700 -0.100 0.000 2.577 31 S HA 0.332 4.801 4.470 -0.001 0.000 0.219 31 S C 1.885 176.381 174.600 -0.174 0.000 0.962 31 S CA 0.215 58.336 58.200 -0.132 0.000 0.921 31 S CB -0.661 62.489 63.200 -0.083 0.000 0.789 31 S HN 0.054 nan 8.310 nan 0.000 0.497 32 A N 2.005 124.662 122.820 -0.271 0.000 2.032 32 A HA -0.061 4.258 4.320 -0.001 0.000 0.221 32 A C 2.329 179.732 177.584 -0.302 0.000 1.165 32 A CA 1.909 53.632 52.037 -0.522 0.000 0.645 32 A CB -1.150 17.134 19.000 -1.194 0.000 0.807 32 A HN 0.580 nan 8.150 nan 0.000 0.453 33 S N -0.831 114.743 115.700 -0.210 0.000 2.453 33 S HA -0.052 4.418 4.470 -0.001 0.000 0.231 33 S C 1.464 175.771 174.600 -0.488 0.000 1.005 33 S CA 1.508 59.657 58.200 -0.084 0.000 0.949 33 S CB -0.189 62.986 63.200 -0.041 0.000 0.774 33 S HN 0.875 nan 8.310 nan 0.000 0.510 34 T N -0.830 113.391 114.554 -0.554 0.000 3.296 34 T HA 0.279 4.629 4.350 -0.001 0.000 0.285 34 T C -0.308 174.169 174.700 -0.373 0.000 1.014 34 T CA -0.564 60.971 62.100 -0.942 0.000 0.920 34 T CB -0.153 68.414 68.868 -0.502 0.000 1.143 34 T HN 0.018 nan 8.240 nan 0.000 0.522 35 N N 1.448 120.130 118.700 -0.031 0.000 2.564 35 N HA 0.265 5.005 4.740 -0.001 0.000 0.248 35 N C 0.600 176.433 175.510 0.539 0.000 0.986 35 N CA -0.635 52.576 53.050 0.268 0.000 0.921 35 N CB 1.341 39.937 38.487 0.181 0.000 1.136 35 N HN 0.159 nan 8.380 nan 0.000 0.509 36 I N 3.368 124.211 120.570 0.456 0.000 2.361 36 I HA -0.144 4.025 4.170 -0.001 0.000 0.251 36 I C 1.695 177.992 176.117 0.300 0.000 1.133 36 I CA 1.583 63.075 61.300 0.321 0.000 1.413 36 I CB 0.106 38.170 38.000 0.108 0.000 1.073 36 I HN 0.513 nan 8.210 nan 0.000 0.424 37 E N -0.091 120.270 120.200 0.269 0.000 2.077 37 E HA -0.271 4.078 4.350 -0.001 0.000 0.193 37 E C 2.193 178.936 176.600 0.239 0.000 0.989 37 E CA 1.501 58.022 56.400 0.202 0.000 0.800 37 E CB -0.739 29.063 29.700 0.169 0.000 0.746 37 E HN 0.586 nan 8.360 nan 0.000 0.452 38 F N 1.317 121.379 119.950 0.188 0.000 2.069 38 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 38 F C 1.090 176.946 175.800 0.093 0.000 1.113 38 F CA 1.026 59.101 58.000 0.125 0.000 1.214 38 F CB -0.346 38.736 39.000 0.138 0.000 0.978 38 F HN -0.137 nan 8.300 nan 0.000 0.474 42 K N 1.693 121.901 120.400 -0.320 0.000 2.009 42 K HA -0.058 4.262 4.320 -0.001 0.000 0.210 42 K C 2.089 178.542 176.600 -0.245 0.000 1.049 42 K CA 1.915 57.985 56.287 -0.363 0.000 0.929 42 K CB -0.333 31.844 32.500 -0.538 0.000 0.714 42 K HN 0.264 nan 8.250 nan 0.000 0.440 43 A N 1.424 124.148 122.820 -0.161 0.000 1.908 43 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 43 A C 2.179 179.716 177.584 -0.077 0.000 1.181 43 A CA 1.744 53.728 52.037 -0.088 0.000 0.627 43 A CB -0.530 18.461 19.000 -0.015 0.000 0.818 43 A HN 0.424 nan 8.150 nan 0.000 0.445 44 Q N -1.095 118.662 119.800 -0.072 0.000 2.167 44 Q HA -0.092 4.248 4.340 -0.001 0.000 0.202 44 Q C 2.143 178.102 176.000 -0.068 0.000 0.970 44 Q CA 1.739 57.514 55.803 -0.047 0.000 0.855 44 Q CB -0.261 28.457 28.738 -0.034 0.000 0.911 44 Q HN 0.700 nan 8.270 nan 0.000 0.438 45 T N 0.644 115.121 114.554 -0.129 0.000 2.708 45 T HA -0.166 4.183 4.350 -0.001 0.000 0.266 45 T C 1.912 176.466 174.700 -0.242 0.000 1.037 45 T CA 1.254 63.257 62.100 -0.163 0.000 1.146 45 T CB -0.331 68.414 68.868 -0.204 0.000 0.865 45 T HN 0.396 nan 8.240 nan 0.000 0.435 46 A N 1.261 123.864 122.820 -0.362 0.000 1.933 46 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 46 A C 2.185 179.667 177.584 -0.170 0.000 1.175 46 A CA 1.935 53.592 52.037 -0.634 0.000 0.628 46 A CB -0.604 18.043 19.000 -0.588 0.000 0.814 46 A HN 0.624 nan 8.150 nan 0.000 0.444 47 E N -0.213 119.995 120.200 0.015 0.000 2.150 47 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 47 E C 2.024 178.766 176.600 0.235 0.000 0.985 47 E CA 1.283 57.821 56.400 0.231 0.000 0.814 47 E CB -0.111 29.683 29.700 0.157 0.000 0.752 47 E HN 0.639 nan 8.360 nan 0.000 0.466 48 K N -0.365 120.093 120.400 0.097 0.000 2.148 48 K HA -0.069 4.250 4.320 -0.001 0.000 0.204 48 K C 1.666 178.334 176.600 0.113 0.000 1.050 48 K CA 1.321 57.660 56.287 0.088 0.000 0.942 48 K CB -0.125 32.391 32.500 0.026 0.000 0.724 48 K HN 0.168 nan 8.250 nan 0.000 0.446 49 G N 0.690 109.570 108.800 0.133 0.000 3.181 49 G HA2 0.084 4.044 3.960 -0.001 0.000 0.219 49 G HA3 0.084 4.044 3.960 -0.001 0.000 0.219 49 G C 0.368 175.571 174.900 0.504 0.000 1.182 49 G CA -0.163 45.119 45.100 0.303 0.000 0.791 49 G HN 0.398 nan 8.290 nan 0.000 0.537 50 L N -0.840 120.529 121.223 0.244 0.000 3.865 50 L HA -0.165 4.174 4.340 -0.001 0.000 0.408 50 L C -0.153 176.782 176.870 0.108 0.000 1.209 50 L CA -0.371 54.334 54.840 -0.224 0.000 0.940 50 L CB -2.499 39.286 42.059 -0.456 0.000 1.971 50 L HN 0.071 nan 8.230 nan 0.000 0.899 51 F N 0.275 120.318 119.950 0.155 0.000 2.553 51 F HA 0.045 4.572 4.527 -0.001 0.000 0.356 51 F C 1.923 177.882 175.800 0.264 0.000 1.142 51 F CA 0.890 59.012 58.000 0.203 0.000 1.322 51 F CB 0.651 39.709 39.000 0.096 0.000 1.126 51 F HN -0.086 nan 8.300 nan 0.000 0.599 52 S N 1.589 117.491 115.700 0.338 0.000 2.406 52 S HA 0.059 4.529 4.470 -0.001 0.000 0.228 52 S C -0.296 174.639 174.600 0.559 0.000 1.020 52 S CA 0.667 59.144 58.200 0.461 0.000 0.965 52 S CB -0.329 63.162 63.200 0.485 0.000 0.798 52 S HN 0.490 nan 8.310 nan 0.000 0.488 53 F N -0.479 119.659 119.950 0.313 0.000 2.693 53 F HA 0.627 5.154 4.527 -0.001 0.000 0.309 53 F C -0.961 174.977 175.800 0.230 0.000 1.129 53 F CA -2.002 56.131 58.000 0.222 0.000 0.948 53 F CB 0.781 39.862 39.000 0.134 0.000 1.315 53 F HN -0.061 nan 8.300 nan 0.000 0.447 54 I N 0.579 121.342 120.570 0.322 0.000 2.566 54 I HA 0.714 4.884 4.170 -0.001 0.000 0.303 54 I C -1.575 174.793 176.117 0.418 0.000 0.983 54 I CA -0.750 60.699 61.300 0.248 0.000 1.235 54 I CB 2.014 40.098 38.000 0.140 0.000 1.386 54 I HN 0.777 nan 8.210 nan 0.000 0.494 55 F N 6.332 126.393 119.950 0.185 0.000 2.518 55 F HA 0.634 5.161 4.527 -0.001 0.000 0.323 55 F C -1.158 174.712 175.800 0.117 0.000 1.129 55 F CA -0.926 57.172 58.000 0.163 0.000 0.920 55 F CB 1.378 40.465 39.000 0.144 0.000 1.160 55 F HN 0.261 nan 8.300 nan 0.000 0.440 56 I N 6.157 126.332 120.570 -0.658 0.000 2.355 56 I HA 0.447 4.616 4.170 -0.001 0.000 0.288 56 I C 0.386 175.924 176.117 -0.964 0.000 0.999 56 I CA -0.508 60.438 61.300 -0.591 0.000 1.163 56 I CB 0.766 38.670 38.000 -0.160 0.000 1.316 56 I HN 0.740 nan 8.210 nan 0.000 0.454 57 A N 5.091 127.458 122.820 -0.756 0.000 2.259 57 A HA 0.654 4.974 4.320 -0.001 0.000 0.278 57 A C -0.527 176.994 177.584 -0.104 0.000 1.107 57 A CA -0.032 51.812 52.037 -0.321 0.000 0.828 57 A CB 0.809 19.814 19.000 0.008 0.000 1.111 57 A HN 0.723 nan 8.150 nan 0.000 0.498 58 D N -3.085 117.280 120.400 -0.058 0.000 2.648 58 D HA 0.572 5.212 4.640 -0.001 0.000 0.244 58 D C -0.535 175.687 176.300 -0.130 0.000 1.244 58 D CA 0.732 54.659 54.000 -0.122 0.000 0.772 58 D CB 1.700 42.410 40.800 -0.150 0.000 1.379 58 D HN 0.948 nan 8.370 nan 0.000 0.428 59 G N 0.204 108.888 108.800 -0.193 0.000 2.692 59 G HA2 0.532 4.491 3.960 -0.001 0.000 0.291 59 G HA3 0.532 4.491 3.960 -0.001 0.000 0.291 59 G C -0.865 174.000 174.900 -0.059 0.000 1.423 59 G CA -0.648 44.374 45.100 -0.130 0.000 0.843 59 G HN 0.409 nan 8.290 nan 0.000 0.486 60 L N 0.191 121.449 121.223 0.058 0.000 3.168 60 L HA 0.489 4.828 4.340 -0.001 0.000 0.277 60 L C -0.734 176.257 176.870 0.200 0.000 1.245 60 L CA -0.022 54.887 54.840 0.115 0.000 1.035 60 L CB 0.277 42.441 42.059 0.174 0.000 1.399 60 L HN 0.346 nan 8.230 nan 0.000 0.580 61 F N 1.892 121.832 119.950 -0.017 0.000 2.615 61 F HA 0.637 5.163 4.527 -0.001 0.000 0.312 61 F C -0.963 174.849 175.800 0.019 0.000 1.119 61 F CA -1.265 56.734 58.000 -0.002 0.000 0.979 61 F CB 1.511 40.525 39.000 0.022 0.000 1.266 61 F HN -0.052 nan 8.300 nan 0.000 0.444 62 I N 1.633 121.734 120.570 -0.782 0.000 3.042 62 I HA 0.931 5.101 4.170 -0.001 0.000 0.310 62 I C -0.951 174.740 176.117 -0.710 0.000 1.117 62 I CA -0.778 60.211 61.300 -0.518 0.000 1.003 62 I CB 2.214 40.069 38.000 -0.242 0.000 1.228 62 I HN 0.590 nan 8.210 nan 0.000 0.443 63 S N 0.524 116.045 115.700 -0.298 0.000 2.732 63 S HA 0.421 4.891 4.470 -0.001 0.000 0.293 63 S C 0.321 174.861 174.600 -0.099 0.000 1.159 63 S CA -0.481 57.612 58.200 -0.179 0.000 0.847 63 S CB 1.539 64.708 63.200 -0.051 0.000 1.169 63 S HN 0.787 nan 8.310 nan 0.000 0.501 64 E N 0.294 120.454 120.200 -0.066 0.000 2.427 64 E HA 0.037 4.386 4.350 -0.001 0.000 0.196 64 E C 0.241 176.818 176.600 -0.037 0.000 1.028 64 E CA 0.339 56.705 56.400 -0.057 0.000 0.864 64 E CB -0.235 29.437 29.700 -0.047 0.000 0.813 64 E HN 0.459 nan 8.360 nan 0.000 0.514 65 K N 1.376 121.766 120.400 -0.016 0.000 2.469 65 K HA 0.251 4.570 4.320 -0.001 0.000 0.201 65 K C 0.147 176.744 176.600 -0.006 0.000 1.028 65 K CA -0.069 56.217 56.287 -0.002 0.000 1.170 65 K CB 0.514 33.030 32.500 0.026 0.000 0.874 65 K HN -0.051 nan 8.250 nan 0.000 0.507 66 S N 1.370 117.059 115.700 -0.018 0.000 2.617 66 S HA 0.315 4.784 4.470 -0.001 0.000 0.269 66 S C 0.834 175.378 174.600 -0.094 0.000 1.292 66 S CA -0.809 57.385 58.200 -0.009 0.000 1.010 66 S CB 0.732 63.963 63.200 0.050 0.000 0.944 66 S HN 0.323 nan 8.310 nan 0.000 0.536 67 I N -0.540 119.897 120.570 -0.221 0.000 2.696 67 I HA 0.254 4.423 4.170 -0.001 0.000 0.284 67 I C -2.089 173.871 176.117 -0.260 0.000 1.129 67 I CA -1.754 59.367 61.300 -0.297 0.000 1.410 67 I CB -0.024 37.684 38.000 -0.485 0.000 1.399 67 I HN 0.325 nan 8.210 nan 0.000 0.579 68 P HA -0.230 nan 4.420 nan 0.000 0.216 68 P C 1.410 178.603 177.300 -0.178 0.000 1.150 68 P CA 1.737 64.677 63.100 -0.266 0.000 0.843 68 P CB -0.122 31.303 31.700 -0.458 0.000 0.787 69 H N -1.270 117.648 119.070 -0.253 0.000 2.387 69 H HA -0.132 4.423 4.556 -0.001 0.000 0.299 69 H C 1.491 176.844 175.328 0.043 0.000 1.099 69 H CA 1.517 57.471 56.048 -0.156 0.000 1.315 69 H CB -0.754 28.886 29.762 -0.203 0.000 1.380 69 H HN 0.012 nan 8.280 nan 0.000 0.513 70 F N -0.214 119.608 119.950 -0.214 0.000 2.615 70 F HA 0.046 4.572 4.527 -0.001 0.000 0.297 70 F C 2.171 177.826 175.800 -0.241 0.000 1.124 70 F CA 0.266 58.112 58.000 -0.256 0.000 1.451 70 F CB -0.672 38.263 39.000 -0.109 0.000 1.103 70 F HN 0.185 nan 8.300 nan 0.000 0.569 71 L N -0.713 120.487 121.223 -0.038 0.000 2.141 71 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 71 L C 0.382 177.161 176.870 -0.152 0.000 1.094 71 L CA 1.105 55.879 54.840 -0.109 0.000 0.763 71 L CB -0.307 41.665 42.059 -0.145 0.000 0.908 71 L HN 0.059 nan 8.230 nan 0.000 0.437 72 N N 0.093 118.676 118.700 -0.194 0.000 2.747 72 N HA 0.245 4.984 4.740 -0.001 0.000 0.262 72 N C -1.197 174.138 175.510 -0.291 0.000 1.261 72 N CA -0.444 52.475 53.050 -0.218 0.000 0.809 72 N CB 0.955 39.317 38.487 -0.207 0.000 1.450 72 N HN 0.186 nan 8.380 nan 0.000 0.560 73 R N 0.970 121.283 120.500 -0.313 0.000 2.752 73 R HA 0.537 4.877 4.340 -0.001 0.000 0.271 73 R C -0.818 175.306 176.300 -0.294 0.000 1.026 73 R CA -0.801 55.059 56.100 -0.399 0.000 0.901 73 R CB 0.824 30.818 30.300 -0.510 0.000 1.243 73 R HN -0.005 nan 8.270 nan 0.000 0.463 74 F N 1.031 120.877 119.950 -0.173 0.000 2.545 74 F HA 0.051 4.577 4.527 -0.001 0.000 0.348 74 F C 1.444 177.164 175.800 -0.133 0.000 1.163 74 F CA 0.038 57.931 58.000 -0.179 0.000 1.331 74 F CB 0.585 39.406 39.000 -0.298 0.000 1.138 74 F HN 0.443 nan 8.300 nan 0.000 0.602 75 E N 3.848 124.127 120.200 0.132 0.000 2.373 75 E HA 0.118 4.467 4.350 -0.001 0.000 0.263 75 E C -1.982 174.652 176.600 0.057 0.000 1.073 75 E CA -1.778 54.661 56.400 0.065 0.000 0.894 75 E CB 1.456 31.200 29.700 0.073 0.000 1.008 75 E HN 0.211 nan 8.360 nan 0.000 0.420 76 P HA -0.062 nan 4.420 nan 0.000 0.215 76 P C 1.412 178.792 177.300 0.133 0.000 1.157 76 P CA 0.663 63.757 63.100 -0.011 0.000 0.859 76 P CB 0.124 31.643 31.700 -0.302 0.000 0.786 77 I N -0.479 120.278 120.570 0.311 0.000 2.439 77 I HA -0.164 4.006 4.170 -0.001 0.000 0.251 77 I C 1.907 178.075 176.117 0.085 0.000 1.139 77 I CA 1.590 63.054 61.300 0.273 0.000 1.438 77 I CB -1.050 37.081 38.000 0.217 0.000 1.085 77 I HN 0.003 nan 8.210 nan 0.000 0.427 78 T N -0.784 113.795 114.554 0.041 0.000 2.643 78 T HA -0.235 4.114 4.350 -0.001 0.000 0.264 78 T C 1.987 176.612 174.700 -0.126 0.000 1.045 78 T CA 1.645 63.719 62.100 -0.044 0.000 1.155 78 T CB -0.993 67.843 68.868 -0.053 0.000 0.863 78 T HN 0.257 nan 8.240 nan 0.000 0.420 79 I N 1.436 121.889 120.570 -0.195 0.000 2.361 79 I HA 0.022 4.192 4.170 -0.001 0.000 0.251 79 I C 2.218 178.253 176.117 -0.138 0.000 1.133 79 I CA 0.878 61.978 61.300 -0.333 0.000 1.413 79 I CB -0.520 37.199 38.000 -0.468 0.000 1.073 79 I HN 0.266 nan 8.210 nan 0.000 0.424 80 L N -0.652 120.553 121.223 -0.029 0.000 2.093 80 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 80 L C 2.483 179.355 176.870 0.005 0.000 1.085 80 L CA 1.320 56.175 54.840 0.025 0.000 0.755 80 L CB -0.629 41.482 42.059 0.087 0.000 0.904 80 L HN 0.139 nan 8.230 nan 0.000 0.435 81 S N -0.284 115.408 115.700 -0.013 0.000 2.402 81 S HA -0.096 4.374 4.470 -0.001 0.000 0.229 81 S C 2.162 176.737 174.600 -0.042 0.000 1.021 81 S CA 1.044 59.231 58.200 -0.021 0.000 0.974 81 S CB -0.145 63.041 63.200 -0.024 0.000 0.800 81 S HN 0.487 nan 8.310 nan 0.000 0.484 82 A N 1.457 124.230 122.820 -0.078 0.000 1.873 82 A HA 0.064 4.383 4.320 -0.001 0.000 0.215 82 A C 2.053 179.601 177.584 -0.060 0.000 1.186 82 A CA 1.003 52.985 52.037 -0.092 0.000 0.616 82 A CB -0.659 18.239 19.000 -0.169 0.000 0.823 82 A HN 0.445 nan 8.150 nan 0.000 0.442 83 L N -0.700 120.495 121.223 -0.047 0.000 2.141 83 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 83 L C 3.048 179.916 176.870 -0.003 0.000 1.094 83 L CA 0.718 55.551 54.840 -0.011 0.000 0.763 83 L CB -0.558 41.514 42.059 0.022 0.000 0.908 83 L HN 0.450 nan 8.230 nan 0.000 0.437 84 A N -0.133 122.684 122.820 -0.005 0.000 1.927 84 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 84 A C 2.385 179.961 177.584 -0.013 0.000 1.185 84 A CA 2.367 54.401 52.037 -0.005 0.000 0.639 84 A CB -0.595 18.402 19.000 -0.005 0.000 0.820 84 A HN 0.439 nan 8.150 nan 0.000 0.451 85 S N -1.145 114.544 115.700 -0.018 0.000 2.562 85 S HA 0.116 4.585 4.470 -0.001 0.000 0.221 85 S C 1.132 175.722 174.600 -0.015 0.000 0.975 85 S CA 0.905 59.094 58.200 -0.018 0.000 0.918 85 S CB 0.067 63.255 63.200 -0.021 0.000 0.772 85 S HN 1.048 nan 8.310 nan 0.000 0.531 86 V N -0.677 119.229 119.914 -0.012 0.000 3.166 86 V HA 0.419 4.539 4.120 -0.001 0.000 0.332 86 V C 0.007 176.097 176.094 -0.007 0.000 1.434 86 V CA -0.127 62.168 62.300 -0.008 0.000 1.121 86 V CB -0.235 31.585 31.823 -0.005 0.000 1.062 86 V HN 0.335 nan 8.190 nan 0.000 0.489 87 T N -3.838 110.709 114.554 -0.011 0.000 2.896 87 T HA 0.590 4.940 4.350 -0.001 0.000 0.297 87 T C 0.038 174.718 174.700 -0.034 0.000 1.108 87 T CA -0.543 61.548 62.100 -0.014 0.000 1.004 87 T CB 3.143 72.009 68.868 -0.004 0.000 1.159 87 T HN -0.034 nan 8.240 nan 0.000 0.499 88 K N 0.044 120.408 120.400 -0.059 0.000 2.312 88 K HA 0.266 4.585 4.320 -0.001 0.000 0.206 88 K C 0.769 177.269 176.600 -0.165 0.000 1.121 88 K CA 0.394 56.627 56.287 -0.090 0.000 0.923 88 K CB 0.203 32.658 32.500 -0.074 0.000 1.162 88 K HN 0.622 nan 8.250 nan 0.000 0.478 89 N N 0.106 118.622 118.700 -0.307 0.000 2.193 89 N HA 0.088 4.828 4.740 -0.001 0.000 0.210 89 N C 0.357 175.629 175.510 -0.397 0.000 1.215 89 N CA -0.131 52.626 53.050 -0.488 0.000 0.901 89 N CB 1.586 39.447 38.487 -1.044 0.000 1.060 89 N HN 0.111 nan 8.380 nan 0.000 0.508 90 I N 2.048 122.495 120.570 -0.205 0.000 2.556 90 I HA 0.149 4.319 4.170 -0.001 0.000 0.284 90 I C 0.891 177.078 176.117 0.118 0.000 1.114 90 I CA -0.222 61.116 61.300 0.063 0.000 1.418 90 I CB 0.653 38.750 38.000 0.161 0.000 1.394 90 I HN -0.015 nan 8.210 nan 0.000 0.552 91 G N 7.191 116.129 108.800 0.230 0.000 2.690 91 G HA2 0.299 4.258 3.960 -0.001 0.000 0.239 91 G HA3 0.299 4.258 3.960 -0.001 0.000 0.239 91 G C -0.618 174.421 174.900 0.231 0.000 1.233 91 G CA -0.473 44.766 45.100 0.230 0.000 0.847 91 G HN 0.650 nan 8.290 nan 0.000 0.588 92 L N 1.203 122.525 121.223 0.166 0.000 2.492 92 L HA 0.288 4.628 4.340 -0.001 0.000 0.258 92 L C -0.614 176.341 176.870 0.143 0.000 1.028 92 L CA -0.618 54.312 54.840 0.151 0.000 0.900 92 L CB 1.701 43.824 42.059 0.106 0.000 1.191 92 L HN 0.170 nan 8.230 nan 0.000 0.459 93 V N 1.142 121.148 119.914 0.154 0.000 2.483 93 V HA 0.848 4.967 4.120 -0.001 0.000 0.295 93 V C 0.495 176.709 176.094 0.200 0.000 1.035 93 V CA -0.440 61.915 62.300 0.092 0.000 0.896 93 V CB 1.784 33.443 31.823 -0.273 0.000 0.986 93 V HN 0.704 nan 8.190 nan 0.000 0.447 94 G N 1.617 110.575 108.800 0.264 0.000 2.620 94 G HA2 0.569 4.529 3.960 -0.001 0.000 0.301 94 G HA3 0.569 4.529 3.960 -0.001 0.000 0.301 94 G C -0.784 174.134 174.900 0.031 0.000 1.347 94 G CA -0.490 44.661 45.100 0.084 0.000 0.971 94 G HN 0.525 nan 8.290 nan 0.000 0.488 95 T N 1.316 115.702 114.554 -0.280 0.000 2.780 95 T HA 0.548 4.897 4.350 -0.001 0.000 0.294 95 T C -1.021 173.344 174.700 -0.558 0.000 0.949 95 T CA 0.466 62.514 62.100 -0.088 0.000 1.074 95 T CB 0.114 68.996 68.868 0.023 0.000 0.910 95 T HN 0.251 nan 8.240 nan 0.000 0.501 96 F N 1.103 121.322 119.950 0.449 0.000 2.561 96 F HA 0.436 4.962 4.527 -0.001 0.000 0.313 96 F C 0.546 176.575 175.800 0.382 0.000 1.126 96 F CA -1.002 57.187 58.000 0.314 0.000 0.918 96 F CB 1.837 40.843 39.000 0.009 0.000 1.199 96 F HN 0.395 nan 8.300 nan 0.000 0.444 97 S N 0.509 116.404 115.700 0.324 0.000 2.565 97 S HA 0.184 4.654 4.470 -0.001 0.000 0.276 97 S C 1.163 175.763 174.600 -0.001 0.000 1.326 97 S CA 0.042 58.326 58.200 0.140 0.000 1.045 97 S CB 0.795 64.055 63.200 0.100 0.000 0.918 97 S HN 0.838 nan 8.310 nan 0.000 0.505 98 T N 1.289 115.725 114.554 -0.198 0.000 3.113 98 T HA 0.060 4.409 4.350 -0.001 0.000 0.256 98 T C 1.444 175.957 174.700 -0.313 0.000 1.131 98 T CA 0.669 62.477 62.100 -0.487 0.000 1.074 98 T CB -0.111 68.461 68.868 -0.493 0.000 0.944 98 T HN 0.410 nan 8.240 nan 0.000 0.516 99 S N 0.258 115.658 115.700 -0.499 0.000 2.470 99 S HA 0.290 4.759 4.470 -0.001 0.000 0.225 99 S C 0.875 174.905 174.600 -0.951 0.000 1.006 99 S CA 0.292 57.985 58.200 -0.845 0.000 0.934 99 S CB -0.267 62.075 63.200 -1.429 0.000 0.778 99 S HN 0.651 nan 8.310 nan 0.000 0.517 100 F N 1.270 121.191 119.950 -0.049 0.000 2.537 100 F HA 0.176 4.702 4.527 -0.001 0.000 0.275 100 F C 1.183 177.022 175.800 0.066 0.000 0.947 100 F CA -0.273 57.676 58.000 -0.086 0.000 1.238 100 F CB -0.736 37.967 39.000 -0.495 0.000 1.071 100 F HN -0.096 nan 8.300 nan 0.000 0.749 101 T N 1.225 115.933 114.554 0.257 0.000 2.926 101 T HA 0.052 4.401 4.350 -0.001 0.000 0.307 101 T C -0.045 174.811 174.700 0.261 0.000 1.059 101 T CA -0.564 61.678 62.100 0.236 0.000 1.122 101 T CB 0.717 69.691 68.868 0.176 0.000 0.972 101 T HN -0.071 nan 8.240 nan 0.000 0.545 102 E N 3.233 123.540 120.200 0.179 0.000 2.376 102 E HA 0.077 4.427 4.350 -0.001 0.000 0.266 102 E C -1.319 175.238 176.600 -0.073 0.000 1.009 102 E CA -2.291 54.171 56.400 0.103 0.000 0.902 102 E CB 0.964 30.738 29.700 0.123 0.000 0.972 102 E HN 0.419 nan 8.360 nan 0.000 0.439 103 P HA -0.162 nan 4.420 nan 0.000 0.221 103 P C 1.308 178.425 177.300 -0.304 0.000 1.145 103 P CA 0.914 63.632 63.100 -0.636 0.000 0.795 103 P CB 0.053 31.111 31.700 -1.070 0.000 0.775 104 F N 1.256 121.056 119.950 -0.250 0.000 2.128 104 F HA -0.128 4.398 4.527 -0.001 0.000 0.295 104 F C 2.125 177.850 175.800 -0.125 0.000 1.100 104 F CA 1.752 59.658 58.000 -0.157 0.000 1.260 104 F CB -0.938 38.009 39.000 -0.088 0.000 1.009 104 F HN -0.153 nan 8.300 nan 0.000 0.476 105 T N 1.895 116.512 114.554 0.107 0.000 2.699 105 T HA -0.213 4.136 4.350 -0.001 0.000 0.268 105 T C 2.030 176.647 174.700 -0.139 0.000 1.036 105 T CA 2.116 64.232 62.100 0.027 0.000 1.147 105 T CB -0.483 68.418 68.868 0.055 0.000 0.862 105 T HN 0.312 nan 8.240 nan 0.000 0.446 106 I N 0.501 120.943 120.570 -0.213 0.000 2.400 106 I HA -0.018 4.151 4.170 -0.001 0.000 0.248 106 I C 2.775 178.677 176.117 -0.358 0.000 1.109 106 I CA 0.600 61.679 61.300 -0.368 0.000 1.425 106 I CB -0.901 36.804 38.000 -0.493 0.000 1.094 106 I HN 0.204 nan 8.210 nan 0.000 0.425 107 S N 1.316 116.811 115.700 -0.342 0.000 2.372 107 S HA -0.238 4.232 4.470 -0.001 0.000 0.227 107 S C 2.260 176.867 174.600 0.012 0.000 1.044 107 S CA 1.758 59.833 58.200 -0.208 0.000 1.050 107 S CB -0.224 62.703 63.200 -0.453 0.000 0.901 107 S HN 0.329 nan 8.310 nan 0.000 0.447 108 R N 0.180 120.546 120.500 -0.223 0.000 2.070 108 R HA -0.078 4.261 4.340 -0.001 0.000 0.233 108 R C 2.796 179.020 176.300 -0.126 0.000 1.137 108 R CA 1.987 57.971 56.100 -0.194 0.000 0.945 108 R CB -0.381 29.768 30.300 -0.252 0.000 0.845 108 R HN 0.579 nan 8.270 nan 0.000 0.430 109 Q N 0.186 119.886 119.800 -0.166 0.000 2.124 109 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 109 Q C 0.891 176.797 176.000 -0.158 0.000 0.977 109 Q CA 0.717 56.418 55.803 -0.169 0.000 0.850 109 Q CB -0.055 28.550 28.738 -0.221 0.000 0.901 109 Q HN 0.257 nan 8.270 nan 0.000 0.429 113 L N 2.319 123.528 121.223 -0.023 0.000 2.021 113 L HA -0.198 4.141 4.340 -0.001 0.000 0.215 113 L C 1.942 178.816 176.870 0.006 0.000 1.074 113 L CA 2.727 57.564 54.840 -0.005 0.000 0.760 113 L CB -0.523 41.535 42.059 -0.001 0.000 0.889 113 L HN 0.481 nan 8.230 nan 0.000 0.433 114 D N -1.228 119.171 120.400 -0.002 0.000 2.144 114 D HA -0.207 4.433 4.640 -0.001 0.000 0.199 114 D C 2.089 178.367 176.300 -0.037 0.000 0.984 114 D CA 1.193 55.171 54.000 -0.037 0.000 0.834 114 D CB 0.014 40.751 40.800 -0.104 0.000 0.955 114 D HN 0.472 nan 8.370 nan 0.000 0.465 115 H N -0.529 118.485 119.070 -0.093 0.000 2.372 115 H HA 0.036 4.591 4.556 -0.001 0.000 0.301 115 H C 2.386 177.675 175.328 -0.065 0.000 1.065 115 H CA 0.646 56.645 56.048 -0.083 0.000 1.364 115 H CB 0.264 29.970 29.762 -0.092 0.000 1.406 115 H HN 0.191 nan 8.280 nan 0.000 0.521 116 I N 1.000 121.607 120.570 0.062 0.000 2.264 116 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 116 I C 2.360 178.473 176.117 -0.007 0.000 1.111 116 I CA 1.602 62.910 61.300 0.015 0.000 1.382 116 I CB -0.108 37.894 38.000 0.002 0.000 1.060 116 I HN 0.226 nan 8.210 nan 0.000 0.418 117 S N -0.078 115.613 115.700 -0.015 0.000 2.556 117 S HA 0.226 4.696 4.470 -0.001 0.000 0.216 117 S C 1.461 176.034 174.600 -0.046 0.000 0.970 117 S CA 0.276 58.461 58.200 -0.025 0.000 0.912 117 S CB 0.469 63.660 63.200 -0.014 0.000 0.790 117 S HN 0.552 nan 8.310 nan 0.000 0.504 118 G N 0.938 109.699 108.800 -0.064 0.000 2.295 118 G HA2 0.177 4.136 3.960 -0.001 0.000 0.287 118 G HA3 0.177 4.136 3.960 -0.001 0.000 0.287 118 G C 0.866 175.711 174.900 -0.093 0.000 1.055 118 G CA 0.072 45.118 45.100 -0.089 0.000 0.922 118 G HN 1.905 nan 8.290 nan 0.000 0.503 119 G N -1.323 107.416 108.800 -0.103 0.000 2.270 119 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.224 119 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.224 119 G C 0.483 175.355 174.900 -0.047 0.000 1.079 119 G CA 0.615 45.659 45.100 -0.092 0.000 0.807 119 G HN 1.152 nan 8.290 nan 0.000 0.492 120 R N -0.608 119.876 120.500 -0.027 0.000 2.565 120 R HA 0.528 4.867 4.340 -0.001 0.000 0.347 120 R C 1.136 177.460 176.300 0.040 0.000 1.010 120 R CA 0.295 56.404 56.100 0.015 0.000 1.126 120 R CB 0.935 31.244 30.300 0.015 0.000 1.331 120 R HN 0.611 nan 8.270 nan 0.000 0.552 121 A N 0.998 123.827 122.820 0.015 0.000 2.388 121 A HA 0.641 4.961 4.320 -0.001 0.000 0.257 121 A C 0.295 177.930 177.584 0.084 0.000 1.095 121 A CA 0.001 52.065 52.037 0.045 0.000 0.791 121 A CB 0.721 19.723 19.000 0.004 0.000 1.029 121 A HN 0.291 nan 8.150 nan 0.000 0.489 122 G N -0.282 108.600 108.800 0.138 0.000 2.612 122 G HA2 0.511 4.470 3.960 -0.001 0.000 0.298 122 G HA3 0.511 4.470 3.960 -0.001 0.000 0.298 122 G C -1.662 173.458 174.900 0.366 0.000 1.336 122 G CA -0.426 44.798 45.100 0.207 0.000 0.953 122 G HN 0.979 nan 8.290 nan 0.000 0.482 123 W N 2.280 123.736 121.300 0.260 0.000 2.538 123 W HA 0.569 5.229 4.660 -0.001 0.000 0.322 123 W C -1.005 175.698 176.519 0.306 0.000 1.028 123 W CA -2.291 55.261 57.345 0.346 0.000 1.228 123 W CB 1.578 31.274 29.460 0.395 0.000 1.356 123 W HN 0.423 nan 8.180 nan 0.000 0.452 124 N N 5.988 124.976 118.700 0.479 0.000 2.482 124 N HA 0.160 4.900 4.740 -0.001 0.000 0.242 124 N C -0.970 174.557 175.510 0.028 0.000 1.100 124 N CA -0.137 53.065 53.050 0.253 0.000 0.946 124 N CB 0.279 39.093 38.487 0.546 0.000 1.227 124 N HN 0.618 nan 8.380 nan 0.000 0.508 125 L N 3.922 124.854 121.223 -0.484 0.000 2.367 125 L HA 0.500 4.839 4.340 -0.001 0.000 0.275 125 L C -0.961 175.812 176.870 -0.162 0.000 1.129 125 L CA -0.322 54.119 54.840 -0.665 0.000 0.839 125 L CB 0.540 41.976 42.059 -1.040 0.000 1.133 125 L HN 0.218 nan 8.230 nan 0.000 0.453 126 V N 4.393 124.281 119.914 -0.044 0.000 2.733 126 V HA 0.139 4.259 4.120 -0.001 0.000 0.306 126 V C 0.563 176.569 176.094 -0.147 0.000 1.084 126 V CA -0.378 61.906 62.300 -0.028 0.000 0.905 126 V CB 1.928 33.809 31.823 0.097 0.000 1.010 126 V HN 0.884 nan 8.190 nan 0.000 0.424 127 T N 2.322 116.700 114.554 -0.293 0.000 3.014 127 T HA 0.046 4.395 4.350 -0.001 0.000 0.263 127 T C 0.632 175.154 174.700 -0.296 0.000 1.078 127 T CA 1.339 63.160 62.100 -0.464 0.000 1.135 127 T CB -0.222 68.138 68.868 -0.846 0.000 0.895 127 T HN 1.848 nan 8.240 nan 0.000 0.480 128 S N 0.528 116.147 115.700 -0.134 0.000 2.834 128 S HA -0.041 4.429 4.470 -0.001 0.000 0.854 128 S C -2.331 172.281 174.600 0.021 0.000 0.853 128 S CA -0.010 58.184 58.200 -0.011 0.000 1.494 128 S CB -1.221 62.011 63.200 0.054 0.000 1.072 128 S HN 0.287 nan 8.310 nan 0.000 0.310 129 P HA 0.126 nan 4.420 nan 0.000 0.221 129 P C 0.098 177.460 177.300 0.105 0.000 1.152 129 P CA 0.732 63.894 63.100 0.102 0.000 0.851 129 P CB -0.134 31.646 31.700 0.134 0.000 0.833 130 Q N 1.362 121.236 119.800 0.123 0.000 2.292 130 Q HA -0.048 4.291 4.340 -0.001 0.000 0.290 130 Q C 1.198 177.199 176.000 0.002 0.000 1.161 130 Q CA 0.339 56.200 55.803 0.096 0.000 0.974 130 Q CB -0.049 28.789 28.738 0.167 0.000 1.136 130 Q HN 0.118 nan 8.270 nan 0.000 0.398 131 E N 2.568 122.741 120.200 -0.045 0.000 2.160 131 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 131 E C 1.719 178.151 176.600 -0.280 0.000 0.991 131 E CA 1.737 58.080 56.400 -0.094 0.000 0.810 131 E CB -0.275 29.385 29.700 -0.067 0.000 0.742 131 E HN 0.815 nan 8.360 nan 0.000 0.466 132 G N -0.374 108.010 108.800 -0.694 0.000 2.534 132 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.217 132 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.217 132 G C 1.592 175.936 174.900 -0.926 0.000 1.128 132 G CA 0.609 44.882 45.100 -1.379 0.000 0.784 132 G HN 0.411 nan 8.290 nan 0.000 0.542 133 A N 1.377 123.938 122.820 -0.431 0.000 1.948 133 A HA 0.139 4.459 4.320 -0.001 0.000 0.220 133 A C 2.801 180.275 177.584 -0.184 0.000 1.177 133 A CA 2.229 54.204 52.037 -0.104 0.000 0.636 133 A CB -0.734 18.290 19.000 0.039 0.000 0.815 133 A HN 0.748 nan 8.150 nan 0.000 0.449 134 A N -0.070 122.720 122.820 -0.050 0.000 1.908 134 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 134 A C 2.148 179.732 177.584 0.000 0.000 1.181 134 A CA 1.529 53.609 52.037 0.072 0.000 0.627 134 A CB -0.468 18.606 19.000 0.124 0.000 0.818 134 A HN 0.569 nan 8.150 nan 0.000 0.445 135 R N -0.434 120.029 120.500 -0.062 0.000 2.323 135 R HA 0.032 4.371 4.340 -0.001 0.000 0.198 135 R C 0.492 176.777 176.300 -0.025 0.000 0.988 135 R CA 0.604 56.686 56.100 -0.031 0.000 1.041 135 R CB -0.158 30.117 30.300 -0.041 0.000 0.926 135 R HN 0.410 nan 8.270 nan 0.000 0.476 136 N N -0.164 118.494 118.700 -0.072 0.000 2.280 136 N HA 0.002 4.741 4.740 -0.001 0.000 0.192 136 N C -0.203 174.988 175.510 -0.531 0.000 1.109 136 N CA 0.640 53.550 53.050 -0.234 0.000 0.855 136 N CB 0.518 38.866 38.487 -0.232 0.000 0.974 136 N HN 0.303 nan 8.380 nan 0.000 0.482 137 H N -1.218 117.753 119.070 -0.165 0.000 2.767 137 H HA 0.292 4.847 4.556 -0.001 0.000 0.235 137 H C -0.246 175.080 175.328 -0.005 0.000 1.256 137 H CA -0.334 55.643 56.048 -0.119 0.000 0.957 137 H CB 0.170 29.758 29.762 -0.289 0.000 2.117 137 H HN -0.150 nan 8.280 nan 0.000 0.602 138 S N 1.034 116.766 115.700 0.054 0.000 3.706 138 S HA -0.207 4.262 4.470 -0.001 0.000 0.363 138 S C 0.078 174.733 174.600 0.090 0.000 0.999 138 S CA 0.809 59.046 58.200 0.062 0.000 1.143 138 S CB -1.180 62.058 63.200 0.063 0.000 0.902 138 S HN 0.524 nan 8.310 nan 0.000 0.476 139 K N -0.539 119.918 120.400 0.095 0.000 2.443 139 K HA 0.563 4.883 4.320 -0.001 0.000 0.251 139 K C 0.809 177.447 176.600 0.063 0.000 0.972 139 K CA -0.824 55.522 56.287 0.098 0.000 0.833 139 K CB 1.623 34.219 32.500 0.160 0.000 1.317 139 K HN -0.011 nan 8.250 nan 0.000 0.441 140 S N 0.599 116.330 115.700 0.052 0.000 2.377 140 S HA -0.062 4.408 4.470 -0.001 0.000 0.223 140 S C 0.208 174.824 174.600 0.026 0.000 1.030 140 S CA 1.072 59.291 58.200 0.033 0.000 0.970 140 S CB -0.162 63.056 63.200 0.030 0.000 0.830 140 S HN 0.780 nan 8.310 nan 0.000 0.473 141 N N -0.791 117.934 118.700 0.042 0.000 2.591 141 N HA 0.402 5.141 4.740 -0.001 0.000 0.263 141 N C -1.341 174.204 175.510 0.058 0.000 1.308 141 N CA -0.795 52.277 53.050 0.037 0.000 0.837 141 N CB 0.597 39.100 38.487 0.026 0.000 1.548 141 N HN -0.073 nan 8.380 nan 0.000 0.493 142 L N -0.063 121.191 121.223 0.052 0.000 2.473 142 L HA 0.385 4.724 4.340 -0.001 0.000 0.268 142 L C -1.775 175.102 176.870 0.010 0.000 1.215 142 L CA -1.463 53.399 54.840 0.036 0.000 0.823 142 L CB -0.063 42.012 42.059 0.027 0.000 1.099 142 L HN 0.479 nan 8.230 nan 0.000 0.483 143 P HA 0.051 nan 4.420 nan 0.000 0.270 143 P C -0.967 176.331 177.300 -0.003 0.000 1.223 143 P CA -0.506 62.580 63.100 -0.024 0.000 0.785 143 P CB 0.389 32.039 31.700 -0.085 0.000 0.923 144 E N 0.278 120.494 120.200 0.026 0.000 2.392 144 E HA -0.051 4.298 4.350 -0.001 0.000 0.259 144 E C 1.175 177.827 176.600 0.086 0.000 1.108 144 E CA -0.138 56.300 56.400 0.064 0.000 0.916 144 E CB 0.098 29.839 29.700 0.069 0.000 0.989 144 E HN 0.439 nan 8.360 nan 0.000 0.432 145 H N 2.015 121.106 119.070 0.036 0.000 2.394 145 H HA -0.170 4.385 4.556 -0.001 0.000 0.297 145 H C 1.110 176.504 175.328 0.110 0.000 1.113 145 H CA 2.402 58.492 56.048 0.070 0.000 1.277 145 H CB 0.010 29.824 29.762 0.088 0.000 1.370 145 H HN 0.757 nan 8.280 nan 0.000 0.506 146 T N -1.181 113.481 114.554 0.181 0.000 2.851 146 T HA -0.084 4.266 4.350 -0.001 0.000 0.262 146 T C 1.911 176.652 174.700 0.068 0.000 1.043 146 T CA 0.944 63.129 62.100 0.142 0.000 1.140 146 T CB -0.252 68.695 68.868 0.133 0.000 0.872 146 T HN 0.354 nan 8.240 nan 0.000 0.446 147 E N 1.284 121.508 120.200 0.040 0.000 2.118 147 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 147 E C 2.538 179.044 176.600 -0.155 0.000 0.992 147 E CA 0.745 57.140 56.400 -0.008 0.000 0.804 147 E CB -0.037 29.675 29.700 0.021 0.000 0.741 147 E HN 0.381 nan 8.360 nan 0.000 0.458 148 R N -0.596 119.792 120.500 -0.185 0.000 2.113 148 R HA -0.207 4.132 4.340 -0.001 0.000 0.244 148 R C 2.167 178.179 176.300 -0.479 0.000 1.142 148 R CA 1.837 57.725 56.100 -0.354 0.000 0.953 148 R CB -0.477 29.592 30.300 -0.385 0.000 0.860 148 R HN 0.377 nan 8.270 nan 0.000 0.438 149 Y N 0.691 120.772 120.300 -0.364 0.000 2.395 149 Y HA -0.081 4.468 4.550 -0.001 0.000 0.293 149 Y C 2.264 178.034 175.900 -0.216 0.000 1.123 149 Y CA 0.868 58.719 58.100 -0.415 0.000 1.227 149 Y CB 0.102 38.326 38.460 -0.393 0.000 1.012 149 Y HN 0.165 nan 8.280 nan 0.000 0.552 150 E N 0.416 120.627 120.200 0.018 0.000 2.038 150 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 150 E C 2.070 178.675 176.600 0.010 0.000 1.000 150 E CA 1.738 58.189 56.400 0.085 0.000 0.803 150 E CB -0.333 29.453 29.700 0.144 0.000 0.750 150 E HN 0.457 nan 8.360 nan 0.000 0.448 151 I N 1.176 121.557 120.570 -0.315 0.000 2.248 151 I HA -0.309 3.860 4.170 -0.001 0.000 0.248 151 I C 2.503 178.631 176.117 0.019 0.000 1.107 151 I CA 1.075 62.131 61.300 -0.408 0.000 1.373 151 I CB -0.294 37.328 38.000 -0.630 0.000 1.055 151 I HN 0.110 nan 8.210 nan 0.000 0.418 152 A N -0.153 122.595 122.820 -0.119 0.000 1.969 152 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 152 A C 2.221 179.951 177.584 0.243 0.000 1.169 152 A CA 1.592 53.578 52.037 -0.085 0.000 0.635 152 A CB -0.491 18.181 19.000 -0.547 0.000 0.810 152 A HN 0.395 nan 8.150 nan 0.000 0.445 153 Q N 0.118 120.129 119.800 0.352 0.000 2.124 153 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 153 Q C 1.898 178.054 176.000 0.260 0.000 0.977 153 Q CA 2.218 58.280 55.803 0.432 0.000 0.850 153 Q CB -0.286 28.690 28.738 0.397 0.000 0.901 153 Q HN 0.766 nan 8.270 nan 0.000 0.429 154 E N -1.363 119.017 120.200 0.300 0.000 2.072 154 E HA -0.222 4.127 4.350 -0.001 0.000 0.190 154 E C 1.904 178.574 176.600 0.117 0.000 0.982 154 E CA 0.658 57.241 56.400 0.304 0.000 0.803 154 E CB -0.221 29.828 29.700 0.583 0.000 0.755 154 E HN 0.525 nan 8.360 nan 0.000 0.453 155 H N 1.205 120.283 119.070 0.012 0.000 2.290 155 H HA -0.157 4.398 4.556 -0.001 0.000 0.298 155 H C 2.252 177.465 175.328 -0.192 0.000 1.087 155 H CA 1.577 57.408 56.048 -0.361 0.000 1.291 155 H CB -0.348 29.318 29.762 -0.161 0.000 1.369 155 H HN 0.256 nan 8.280 nan 0.000 0.492 156 L N 0.442 121.803 121.223 0.229 0.000 2.046 156 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 156 L C 1.883 178.725 176.870 -0.047 0.000 1.077 156 L CA 1.816 56.747 54.840 0.152 0.000 0.747 156 L CB -0.301 41.818 42.059 0.100 0.000 0.896 156 L HN 0.218 nan 8.230 nan 0.000 0.432 157 D N -0.753 119.608 120.400 -0.065 0.000 2.117 157 D HA -0.146 4.493 4.640 -0.001 0.000 0.198 157 D C 2.269 178.434 176.300 -0.224 0.000 0.982 157 D CA 1.101 55.032 54.000 -0.115 0.000 0.828 157 D CB -0.192 40.565 40.800 -0.071 0.000 0.967 157 D HN 0.153 nan 8.370 nan 0.000 0.464 158 V N 0.691 120.399 119.914 -0.344 0.000 2.255 158 V HA -0.234 3.885 4.120 -0.001 0.000 0.247 158 V C 2.672 178.528 176.094 -0.398 0.000 1.051 158 V CA 1.183 63.233 62.300 -0.417 0.000 1.018 158 V CB -0.628 30.873 31.823 -0.537 0.000 0.641 158 V HN 0.062 nan 8.190 nan 0.000 0.445 159 V N -0.296 119.336 119.914 -0.470 0.000 2.282 159 V HA -0.315 3.805 4.120 -0.001 0.000 0.249 159 V C 2.618 178.172 176.094 -0.900 0.000 1.057 159 V CA 2.359 64.237 62.300 -0.703 0.000 1.032 159 V CB -0.744 30.719 31.823 -0.600 0.000 0.645 159 V HN 0.474 nan 8.190 nan 0.000 0.447 160 R N -0.407 119.777 120.500 -0.527 0.000 2.073 160 R HA -0.041 4.299 4.340 -0.001 0.000 0.229 160 R C 2.496 178.754 176.300 -0.069 0.000 1.120 160 R CA 1.181 57.145 56.100 -0.228 0.000 0.967 160 R CB -0.854 29.421 30.300 -0.042 0.000 0.862 160 R HN 0.597 nan 8.270 nan 0.000 0.436 161 G N 1.647 110.375 108.800 -0.120 0.000 2.529 161 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.219 161 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.219 161 G C 1.414 176.298 174.900 -0.027 0.000 1.177 161 G CA 0.867 45.928 45.100 -0.065 0.000 0.773 161 G HN 0.150 nan 8.290 nan 0.000 0.573 162 L N -1.172 119.990 121.223 -0.101 0.000 2.042 162 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 162 L C 2.778 179.729 176.870 0.134 0.000 1.076 162 L CA 0.915 55.733 54.840 -0.037 0.000 0.749 162 L CB -0.435 41.531 42.059 -0.156 0.000 0.893 162 L HN 0.265 nan 8.230 nan 0.000 0.432 163 W N 0.413 121.715 121.300 0.003 0.000 2.538 163 W HA -0.115 4.545 4.660 -0.001 0.000 0.254 163 W C 1.938 178.513 176.519 0.094 0.000 1.249 163 W CA 0.614 57.988 57.345 0.048 0.000 1.253 163 W CB -0.878 28.609 29.460 0.045 0.000 1.130 163 W HN 0.304 nan 8.180 nan 0.000 0.618 164 N N -0.928 117.939 118.700 0.277 0.000 2.203 164 N HA -0.017 4.722 4.740 -0.001 0.000 0.207 164 N C 1.467 177.063 175.510 0.144 0.000 1.130 164 N CA 0.181 53.346 53.050 0.191 0.000 0.861 164 N CB 0.306 38.861 38.487 0.114 0.000 1.005 164 N HN -0.127 nan 8.380 nan 0.000 0.507 165 S N 0.564 116.332 115.700 0.114 0.000 2.414 165 S HA -0.175 4.295 4.470 -0.001 0.000 0.241 165 S C 0.233 174.714 174.600 -0.200 0.000 1.079 165 S CA 1.519 59.682 58.200 -0.062 0.000 1.087 165 S CB -0.074 63.062 63.200 -0.107 0.000 0.927 165 S HN 0.430 nan 8.310 nan 0.000 0.456 166 W N 0.978 122.393 121.300 0.191 0.000 2.689 166 W HA 0.504 5.164 4.660 -0.001 0.000 0.340 166 W C -0.055 176.569 176.519 0.176 0.000 1.060 166 W CA -0.986 56.460 57.345 0.167 0.000 1.218 166 W CB 0.792 30.393 29.460 0.236 0.000 1.410 166 W HN -0.075 nan 8.180 nan 0.000 0.528 167 E N 1.603 122.028 120.200 0.375 0.000 2.314 167 E HA -0.009 4.341 4.350 -0.001 0.000 0.262 167 E C 1.377 178.105 176.600 0.215 0.000 1.093 167 E CA -0.465 56.090 56.400 0.257 0.000 0.908 167 E CB 0.657 30.456 29.700 0.165 0.000 1.091 167 E HN 0.629 nan 8.360 nan 0.000 0.425 168 H N 1.449 120.602 119.070 0.139 0.000 2.457 168 H HA -0.127 4.429 4.556 -0.001 0.000 0.297 168 H C 0.317 175.693 175.328 0.081 0.000 1.092 168 H CA 1.791 57.900 56.048 0.101 0.000 1.309 168 H CB 0.049 29.844 29.762 0.055 0.000 1.382 168 H HN 0.475 nan 8.280 nan 0.000 0.535 169 D N 0.062 120.108 120.400 -0.590 0.000 2.440 169 D HA 0.289 4.928 4.640 -0.001 0.000 0.216 169 D C 1.794 177.968 176.300 -0.211 0.000 1.150 169 D CA 0.410 54.164 54.000 -0.409 0.000 0.832 169 D CB -0.006 40.471 40.800 -0.538 0.000 0.992 169 D HN 0.383 nan 8.370 nan 0.000 0.502 170 A N 0.268 123.011 122.820 -0.128 0.000 1.986 170 A HA -0.073 4.246 4.320 -0.001 0.000 0.220 170 A C 0.655 178.015 177.584 -0.375 0.000 1.171 170 A CA 0.565 52.502 52.037 -0.168 0.000 0.640 170 A CB -0.839 18.136 19.000 -0.043 0.000 0.811 170 A HN 0.267 nan 8.150 nan 0.000 0.451 171 F N -0.505 119.314 119.950 -0.220 0.000 2.451 171 F HA 0.366 4.892 4.527 -0.001 0.000 0.356 171 F C 1.063 176.440 175.800 -0.706 0.000 1.178 171 F CA -0.387 57.317 58.000 -0.494 0.000 1.210 171 F CB 0.549 39.170 39.000 -0.632 0.000 1.504 171 F HN 0.167 nan 8.300 nan 0.000 0.598 172 I N 1.454 121.829 120.570 -0.324 0.000 2.333 172 I HA -0.160 4.009 4.170 -0.001 0.000 0.246 172 I C 0.618 176.661 176.117 -0.123 0.000 1.106 172 I CA 0.884 62.057 61.300 -0.212 0.000 1.411 172 I CB -0.111 37.825 38.000 -0.107 0.000 1.082 172 I HN 0.566 nan 8.210 nan 0.000 0.420 173 H N 0.802 119.768 119.070 -0.173 0.000 2.880 173 H HA -0.162 4.394 4.556 -0.001 0.000 0.304 173 H C -0.115 175.208 175.328 -0.008 0.000 1.259 173 H CA 0.397 56.367 56.048 -0.130 0.000 1.153 173 H CB -2.887 26.792 29.762 -0.139 0.000 1.395 173 H HN 0.367 nan 8.280 nan 0.000 0.420 174 N N 1.507 120.279 118.700 0.120 0.000 2.448 174 N HA 0.037 4.777 4.740 -0.001 0.000 0.250 174 N C 1.111 176.675 175.510 0.089 0.000 1.136 174 N CA -0.022 53.077 53.050 0.081 0.000 0.953 174 N CB 0.451 38.964 38.487 0.043 0.000 1.251 174 N HN 0.488 nan 8.380 nan 0.000 0.502 175 K N 2.157 122.605 120.400 0.081 0.000 2.057 175 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 175 K C 1.638 178.268 176.600 0.050 0.000 1.050 175 K CA 0.747 57.077 56.287 0.071 0.000 0.935 175 K CB 0.267 32.800 32.500 0.056 0.000 0.715 175 K HN 0.362 nan 8.250 nan 0.000 0.439 176 K N 0.611 121.034 120.400 0.039 0.000 2.032 176 K HA -0.133 4.187 4.320 -0.001 0.000 0.209 176 K C 2.151 178.766 176.600 0.026 0.000 1.048 176 K CA 2.058 58.362 56.287 0.028 0.000 0.927 176 K CB -0.238 32.275 32.500 0.021 0.000 0.712 176 K HN 0.343 nan 8.250 nan 0.000 0.441 177 T N -3.384 111.187 114.554 0.028 0.000 3.081 177 T HA 0.135 4.485 4.350 -0.001 0.000 0.250 177 T C 1.194 175.910 174.700 0.026 0.000 1.100 177 T CA 0.779 62.891 62.100 0.020 0.000 1.038 177 T CB 0.239 69.113 68.868 0.010 0.000 0.962 177 T HN 0.342 nan 8.240 nan 0.000 0.516 178 G N 1.206 110.034 108.800 0.047 0.000 2.179 178 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.257 178 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.257 178 G C -0.152 174.795 174.900 0.078 0.000 1.010 178 G CA 0.326 45.465 45.100 0.064 0.000 0.736 178 G HN 0.751 nan 8.290 nan 0.000 0.513 179 Q N -0.714 119.130 119.800 0.072 0.000 2.430 179 Q HA 0.507 4.846 4.340 -0.001 0.000 0.245 179 Q C 0.882 176.971 176.000 0.148 0.000 1.021 179 Q CA -0.973 54.857 55.803 0.046 0.000 0.867 179 Q CB 0.273 28.995 28.738 -0.026 0.000 1.210 179 Q HN 0.249 nan 8.270 nan 0.000 0.487 180 F N 4.856 124.860 119.950 0.091 0.000 2.113 180 F HA -0.025 4.501 4.527 -0.001 0.000 0.297 180 F C 0.153 176.187 175.800 0.390 0.000 1.103 180 F CA 1.059 59.236 58.000 0.295 0.000 1.248 180 F CB 0.377 39.601 39.000 0.373 0.000 0.999 180 F HN 0.535 nan 8.300 nan 0.000 0.475 181 F N -1.547 118.506 119.950 0.171 0.000 2.626 181 F HA 0.372 4.899 4.527 -0.001 0.000 0.311 181 F C -1.025 174.755 175.800 -0.034 0.000 1.088 181 F CA -1.821 56.135 58.000 -0.074 0.000 0.949 181 F CB 0.240 39.158 39.000 -0.137 0.000 1.322 181 F HN -0.341 nan 8.300 nan 0.000 0.461 182 D N 2.241 122.641 120.400 0.000 0.000 2.374 182 D HA 0.062 4.702 4.640 -0.001 0.000 0.240 182 D C 0.876 177.209 176.300 0.055 0.000 1.229 182 D CA 0.404 54.369 54.000 -0.059 0.000 0.895 182 D CB 1.382 42.155 40.800 -0.045 0.000 1.046 182 D HN 0.871 nan 8.370 nan 0.000 0.498 183 Q N 3.082 122.822 119.800 -0.100 0.000 2.308 183 Q HA -0.225 4.115 4.340 -0.001 0.000 0.209 183 Q C 1.464 177.461 176.000 -0.005 0.000 0.985 183 Q CA 1.477 57.311 55.803 0.052 0.000 0.881 183 Q CB 0.143 28.843 28.738 -0.063 0.000 0.917 183 Q HN 0.625 nan 8.270 nan 0.000 0.443 184 A N 0.426 123.219 122.820 -0.045 0.000 2.066 184 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 184 A C 1.316 178.814 177.584 -0.144 0.000 1.157 184 A CA 0.806 52.796 52.037 -0.078 0.000 0.670 184 A CB 0.045 19.024 19.000 -0.035 0.000 0.804 184 A HN 0.194 nan 8.150 nan 0.000 0.453 185 K N -0.645 119.700 120.400 -0.091 0.000 2.577 185 K HA 0.287 4.607 4.320 -0.001 0.000 0.210 185 K C -0.873 175.609 176.600 -0.197 0.000 1.048 185 K CA -0.156 56.098 56.287 -0.055 0.000 1.188 185 K CB -0.044 32.482 32.500 0.044 0.000 0.910 185 K HN 0.356 nan 8.250 nan 0.000 0.483 186 L N 0.432 121.332 121.223 -0.538 0.000 2.376 186 L HA 0.341 4.681 4.340 -0.001 0.000 0.275 186 L C -1.432 174.992 176.870 -0.745 0.000 0.987 186 L CA -0.429 54.006 54.840 -0.675 0.000 0.828 186 L CB 1.054 42.730 42.059 -0.639 0.000 1.249 186 L HN 0.088 nan 8.230 nan 0.000 0.409 187 H N 4.524 123.401 119.070 -0.321 0.000 2.727 187 H HA 0.381 4.937 4.556 -0.001 0.000 0.330 187 H C -0.737 174.491 175.328 -0.167 0.000 0.986 187 H CA -0.662 55.283 56.048 -0.172 0.000 1.251 187 H CB 1.950 31.651 29.762 -0.102 0.000 1.493 187 H HN 0.572 nan 8.280 nan 0.000 0.515 188 R N 3.388 123.868 120.500 -0.032 0.000 2.298 188 R HA 0.060 4.400 4.340 -0.001 0.000 0.310 188 R C 1.254 177.569 176.300 0.025 0.000 1.068 188 R CA -0.344 55.743 56.100 -0.023 0.000 0.957 188 R CB 0.675 30.961 30.300 -0.024 0.000 1.003 188 R HN 0.538 nan 8.270 nan 0.000 0.454 189 L N 3.186 124.429 121.223 0.032 0.000 2.027 189 L HA -0.152 4.188 4.340 -0.001 0.000 0.206 189 L C 0.235 177.147 176.870 0.072 0.000 1.074 189 L CA 1.638 56.508 54.840 0.051 0.000 0.745 189 L CB -0.353 41.737 42.059 0.052 0.000 0.898 189 L HN 0.867 nan 8.230 nan 0.000 0.433 190 N N 0.276 119.018 118.700 0.068 0.000 2.725 190 N HA -0.258 4.481 4.740 -0.001 0.000 0.249 190 N C -0.004 175.560 175.510 0.091 0.000 1.103 190 N CA 0.914 54.001 53.050 0.062 0.000 0.707 190 N CB -1.807 36.703 38.487 0.038 0.000 1.043 190 N HN 0.565 nan 8.380 nan 0.000 0.553 191 H N 0.898 119.982 119.070 0.023 0.000 2.803 191 H HA 0.323 4.878 4.556 -0.001 0.000 0.330 191 H C 0.098 175.449 175.328 0.039 0.000 1.057 191 H CA 0.630 56.698 56.048 0.034 0.000 1.458 191 H CB 0.610 30.397 29.762 0.042 0.000 1.470 191 H HN -0.039 nan 8.280 nan 0.000 0.560 192 K N 4.076 124.246 120.400 -0.383 0.000 2.753 192 K HA 0.335 4.654 4.320 -0.001 0.000 0.185 192 K C -0.039 176.263 176.600 -0.497 0.000 1.071 192 K CA -0.185 55.913 56.287 -0.316 0.000 0.999 192 K CB 1.131 33.542 32.500 -0.148 0.000 1.244 192 K HN 0.824 nan 8.250 nan 0.000 0.594 193 G N 0.328 108.636 108.800 -0.820 0.000 2.525 193 G HA2 0.057 4.016 3.960 -0.001 0.000 0.287 193 G HA3 0.057 4.016 3.960 -0.001 0.000 0.287 193 G C 0.471 175.283 174.900 -0.148 0.000 1.350 193 G CA -0.391 44.480 45.100 -0.381 0.000 1.039 193 G HN 0.425 nan 8.290 nan 0.000 0.513 194 K N -1.571 118.757 120.400 -0.119 0.000 2.062 194 K HA 0.008 4.327 4.320 -0.001 0.000 0.205 194 K C 1.786 178.116 176.600 -0.451 0.000 1.051 194 K CA 1.137 57.231 56.287 -0.323 0.000 0.941 194 K CB -0.169 32.044 32.500 -0.479 0.000 0.719 194 K HN 0.587 nan 8.250 nan 0.000 0.440 195 Y N -1.138 119.072 120.300 -0.150 0.000 2.503 195 Y HA 0.205 4.754 4.550 -0.001 0.000 0.277 195 Y C 0.045 175.473 175.900 -0.787 0.000 1.102 195 Y CA -0.286 57.502 58.100 -0.519 0.000 1.261 195 Y CB 0.595 38.632 38.460 -0.705 0.000 1.096 195 Y HN -0.133 nan 8.280 nan 0.000 0.546 196 F N -0.614 119.464 119.950 0.214 0.000 2.588 196 F HA 0.538 5.064 4.527 -0.001 0.000 0.310 196 F C -1.057 174.828 175.800 0.142 0.000 1.082 196 F CA -1.354 56.753 58.000 0.179 0.000 0.929 196 F CB 1.798 40.914 39.000 0.193 0.000 1.254 196 F HN -0.393 nan 8.300 nan 0.000 0.455 197 Q N 1.828 121.787 119.800 0.266 0.000 2.309 197 Q HA 0.723 5.062 4.340 -0.001 0.000 0.270 197 Q C -1.389 174.707 176.000 0.159 0.000 1.023 197 Q CA -0.519 55.370 55.803 0.144 0.000 0.758 197 Q CB 2.687 31.448 28.738 0.037 0.000 1.247 197 Q HN 0.451 nan 8.270 nan 0.000 0.455 198 V N 2.304 122.327 119.914 0.182 0.000 2.509 198 V HA 0.178 4.297 4.120 -0.001 0.000 0.289 198 V C 0.589 176.744 176.094 0.102 0.000 1.026 198 V CA -0.522 61.853 62.300 0.125 0.000 0.872 198 V CB 1.735 33.637 31.823 0.131 0.000 1.017 198 V HN 0.914 nan 8.190 nan 0.000 0.436 199 E N 3.870 124.098 120.200 0.046 0.000 2.112 199 E HA 0.213 4.562 4.350 -0.001 0.000 0.190 199 E C 1.133 177.761 176.600 0.047 0.000 0.979 199 E CA 1.093 57.514 56.400 0.035 0.000 0.814 199 E CB 0.255 29.957 29.700 0.003 0.000 0.762 199 E HN 1.096 nan 8.360 nan 0.000 0.460 200 G N 1.151 109.993 108.800 0.070 0.000 2.750 200 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.228 200 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.228 200 G C -2.489 172.446 174.900 0.058 0.000 1.367 200 G CA -0.258 44.911 45.100 0.114 0.000 0.871 200 G HN 0.275 nan 8.290 nan 0.000 0.560 201 P HA 0.531 nan 4.420 nan 0.000 0.278 201 P C -0.065 177.334 177.300 0.165 0.000 1.258 201 P CA -0.807 62.298 63.100 0.009 0.000 0.811 201 P CB 0.926 32.500 31.700 -0.211 0.000 1.063 202 L N 2.020 123.327 121.223 0.139 0.000 2.456 202 L HA 0.073 4.413 4.340 -0.001 0.000 0.272 202 L C 1.041 178.096 176.870 0.309 0.000 1.189 202 L CA 0.385 55.312 54.840 0.145 0.000 0.846 202 L CB -0.641 41.467 42.059 0.080 0.000 1.111 202 L HN 0.440 nan 8.230 nan 0.000 0.475 203 N N 5.616 124.454 118.700 0.230 0.000 2.597 203 N HA 0.262 5.002 4.740 -0.001 0.000 0.269 203 N C -0.297 175.273 175.510 0.100 0.000 1.204 203 N CA -0.274 52.926 53.050 0.250 0.000 0.947 203 N CB 0.236 38.842 38.487 0.200 0.000 1.258 203 N HN 0.571 nan 8.380 nan 0.000 0.508 204 I N -1.454 119.191 120.570 0.126 0.000 2.800 204 I HA 0.420 4.589 4.170 -0.001 0.000 0.294 204 I C -0.913 175.233 176.117 0.049 0.000 1.538 204 I CA -0.816 60.413 61.300 -0.119 0.000 1.010 204 I CB 1.640 39.476 38.000 -0.273 0.000 1.381 204 I HN 0.096 nan 8.210 nan 0.000 0.462 205 G N 4.864 113.598 108.800 -0.110 0.000 2.857 205 G HA2 0.527 4.487 3.960 -0.001 0.000 0.217 205 G HA3 0.527 4.487 3.960 -0.001 0.000 0.217 205 G C -0.748 174.343 174.900 0.319 0.000 1.357 205 G CA -0.807 44.405 45.100 0.186 0.000 1.033 205 G HN 0.586 nan 8.290 nan 0.000 0.571 206 R N 0.019 120.698 120.500 0.299 0.000 2.539 206 R HA 0.344 4.683 4.340 -0.001 0.000 0.275 206 R C 0.489 176.800 176.300 0.018 0.000 1.077 206 R CA 0.012 56.227 56.100 0.192 0.000 1.097 206 R CB 1.289 31.708 30.300 0.198 0.000 1.018 206 R HN 0.620 nan 8.270 nan 0.000 0.483 207 S N 1.062 116.666 115.700 -0.160 0.000 2.722 207 S HA 0.242 4.712 4.470 -0.001 0.000 0.292 207 S C 0.826 175.276 174.600 -0.249 0.000 1.135 207 S CA -0.851 57.075 58.200 -0.456 0.000 1.003 207 S CB 1.567 64.518 63.200 -0.415 0.000 1.067 207 S HN 0.440 nan 8.310 nan 0.000 0.546 208 K N 0.582 120.833 120.400 -0.248 0.000 2.519 208 K HA -0.109 4.211 4.320 -0.001 0.000 0.196 208 K C 1.175 177.711 176.600 -0.106 0.000 1.041 208 K CA 1.098 57.300 56.287 -0.142 0.000 0.954 208 K CB -0.333 32.093 32.500 -0.123 0.000 0.774 208 K HN 0.867 nan 8.250 nan 0.000 0.480 209 Q N -1.303 118.427 119.800 -0.116 0.000 2.157 209 Q HA 0.269 4.609 4.340 -0.001 0.000 0.229 209 Q C 0.758 176.706 176.000 -0.087 0.000 0.827 209 Q CA 0.173 55.926 55.803 -0.084 0.000 1.055 209 Q CB 0.859 29.556 28.738 -0.068 0.000 1.157 209 Q HN 0.116 nan 8.270 nan 0.000 0.482 210 G N 1.993 110.739 108.800 -0.090 0.000 5.356 210 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.309 210 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.309 210 G C -0.166 174.664 174.900 -0.118 0.000 1.451 210 G CA 0.382 45.446 45.100 -0.060 0.000 0.978 210 G HN 0.664 nan 8.290 nan 0.000 0.771 211 E N 0.669 120.763 120.200 -0.177 0.000 2.408 211 E HA 0.653 5.003 4.350 -0.001 0.000 0.275 211 E C -3.264 173.086 176.600 -0.416 0.000 0.935 211 E CA -2.416 53.726 56.400 -0.430 0.000 0.775 211 E CB 2.498 32.005 29.700 -0.323 0.000 1.277 211 E HN 0.352 nan 8.360 nan 0.000 0.455 212 P HA -0.003 nan 4.420 nan 0.000 0.271 212 P C -0.515 176.768 177.300 -0.028 0.000 1.233 212 P CA -0.399 62.529 63.100 -0.287 0.000 0.789 212 P CB 0.419 31.968 31.700 -0.252 0.000 0.951 213 V N 1.703 121.683 119.914 0.110 0.000 2.509 213 V HA 0.147 4.266 4.120 -0.001 0.000 0.284 213 V C 0.319 176.585 176.094 0.285 0.000 1.047 213 V CA -0.435 61.962 62.300 0.162 0.000 0.952 213 V CB 1.448 33.372 31.823 0.169 0.000 0.988 213 V HN 0.195 nan 8.190 nan 0.000 0.469 214 V N 5.497 125.509 119.914 0.164 0.000 2.407 214 V HA 0.448 4.567 4.120 -0.001 0.000 0.278 214 V C -0.321 175.740 176.094 -0.055 0.000 1.037 214 V CA -0.262 62.109 62.300 0.118 0.000 0.900 214 V CB 0.915 32.746 31.823 0.015 0.000 0.983 214 V HN 0.594 nan 8.190 nan 0.000 0.459 215 F N 2.496 122.307 119.950 -0.231 0.000 2.541 215 F HA 0.734 5.261 4.527 -0.001 0.000 0.331 215 F C 0.267 175.855 175.800 -0.354 0.000 1.057 215 F CA -0.535 57.222 58.000 -0.405 0.000 0.975 215 F CB 1.685 40.323 39.000 -0.602 0.000 1.246 215 F HN 0.316 nan 8.300 nan 0.000 0.484 216 Q N 0.437 120.111 119.800 -0.209 0.000 2.327 216 Q HA 0.510 4.849 4.340 -0.001 0.000 0.265 216 Q C -0.611 175.388 176.000 -0.001 0.000 0.993 216 Q CA -0.228 55.536 55.803 -0.065 0.000 0.885 216 Q CB 2.270 31.019 28.738 0.019 0.000 1.379 216 Q HN 0.794 nan 8.270 nan 0.000 0.408 217 A N 2.426 125.320 122.820 0.124 0.000 1.911 217 A HA 0.308 4.628 4.320 -0.001 0.000 0.212 217 A C 0.976 178.698 177.584 0.231 0.000 1.189 217 A CA 1.023 53.188 52.037 0.213 0.000 0.639 217 A CB -0.712 18.448 19.000 0.267 0.000 0.839 217 A HN 0.880 nan 8.150 nan 0.000 0.449 218 G N 0.498 109.451 108.800 0.254 0.000 2.812 218 G HA2 0.040 3.999 3.960 -0.001 0.000 0.276 218 G HA3 0.040 3.999 3.960 -0.001 0.000 0.276 218 G C 0.775 175.865 174.900 0.318 0.000 0.430 218 G CA 0.740 46.015 45.100 0.292 0.000 1.143 218 G HN 1.230 nan 8.290 nan 0.000 0.215 219 S N 0.112 115.998 115.700 0.310 0.000 2.631 219 S HA 0.258 4.728 4.470 -0.001 0.000 0.246 219 S C 1.419 176.180 174.600 0.269 0.000 1.068 219 S CA 0.810 59.238 58.200 0.380 0.000 0.995 219 S CB -0.138 63.251 63.200 0.314 0.000 0.944 219 S HN 1.622 nan 8.310 nan 0.000 0.529 220 S N 1.701 117.513 115.700 0.188 0.000 2.592 220 S HA 0.244 4.713 4.470 -0.001 0.000 0.256 220 S C 1.032 175.658 174.600 0.043 0.000 1.369 220 S CA -0.272 57.991 58.200 0.104 0.000 0.984 220 S CB 0.158 63.420 63.200 0.104 0.000 0.919 220 S HN 0.282 nan 8.310 nan 0.000 0.576 221 E N 0.958 121.165 120.200 0.011 0.000 2.038 221 E HA -0.119 4.230 4.350 -0.001 0.000 0.195 221 E C 2.285 178.850 176.600 -0.057 0.000 1.000 221 E CA 1.964 58.353 56.400 -0.019 0.000 0.803 221 E CB -1.107 28.584 29.700 -0.014 0.000 0.750 221 E HN 0.846 nan 8.360 nan 0.000 0.448 222 T N 0.239 114.750 114.554 -0.072 0.000 2.635 222 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 222 T C 1.845 176.314 174.700 -0.385 0.000 1.040 222 T CA 1.590 63.570 62.100 -0.200 0.000 1.156 222 T CB -0.723 68.000 68.868 -0.242 0.000 0.863 222 T HN 0.377 nan 8.240 nan 0.000 0.430 223 G N 1.432 109.972 108.800 -0.432 0.000 2.446 223 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 223 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 223 G C 1.722 176.593 174.900 -0.047 0.000 1.168 223 G CA 0.689 45.579 45.100 -0.349 0.000 0.771 223 G HN 0.426 nan 8.290 nan 0.000 0.551 224 R N -0.443 120.038 120.500 -0.033 0.000 2.105 224 R HA -0.054 4.285 4.340 -0.001 0.000 0.239 224 R C 2.623 178.873 176.300 -0.083 0.000 1.135 224 R CA 1.463 57.517 56.100 -0.077 0.000 0.967 224 R CB -0.281 29.918 30.300 -0.169 0.000 0.861 224 R HN 0.327 nan 8.270 nan 0.000 0.442 225 Q N 0.226 119.986 119.800 -0.065 0.000 1.990 225 Q HA -0.131 4.209 4.340 -0.001 0.000 0.200 225 Q C 1.673 177.666 176.000 -0.011 0.000 0.980 225 Q CA 1.591 57.363 55.803 -0.051 0.000 0.832 225 Q CB -0.486 28.229 28.738 -0.037 0.000 0.897 225 Q HN 0.269 nan 8.270 nan 0.000 0.427 226 F N 0.475 120.351 119.950 -0.123 0.000 2.063 226 F HA -0.335 4.191 4.527 -0.001 0.000 0.298 226 F C 1.982 177.748 175.800 -0.056 0.000 1.105 226 F CA 2.285 60.248 58.000 -0.062 0.000 1.215 226 F CB -0.768 38.226 39.000 -0.010 0.000 0.972 226 F HN 0.173 nan 8.300 nan 0.000 0.483 227 A N 0.051 122.936 122.820 0.108 0.000 1.877 227 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 227 A C 2.389 179.889 177.584 -0.140 0.000 1.186 227 A CA 1.993 54.018 52.037 -0.020 0.000 0.620 227 A CB -1.651 17.374 19.000 0.042 0.000 0.822 227 A HN 0.554 nan 8.150 nan 0.000 0.443 228 A N -0.331 122.408 122.820 -0.134 0.000 1.940 228 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 228 A C 2.131 179.615 177.584 -0.168 0.000 1.176 228 A CA 2.209 54.149 52.037 -0.161 0.000 0.631 228 A CB -0.430 18.476 19.000 -0.157 0.000 0.814 228 A HN 0.604 nan 8.150 nan 0.000 0.446 229 K N -1.027 119.259 120.400 -0.190 0.000 2.044 229 K HA -0.055 4.265 4.320 -0.001 0.000 0.204 229 K C 1.396 177.841 176.600 -0.258 0.000 1.049 229 K CA 1.458 57.620 56.287 -0.208 0.000 0.945 229 K CB -0.072 32.299 32.500 -0.215 0.000 0.724 229 K HN 0.493 nan 8.250 nan 0.000 0.440 230 N N -0.413 118.065 118.700 -0.370 0.000 2.348 230 N HA 0.091 4.830 4.740 -0.001 0.000 0.183 230 N C -0.365 174.985 175.510 -0.266 0.000 1.094 230 N CA 0.200 53.022 53.050 -0.381 0.000 0.885 230 N CB 0.945 39.017 38.487 -0.691 0.000 1.065 230 N HN 0.092 nan 8.380 nan 0.000 0.472 231 A N 0.897 123.571 122.820 -0.243 0.000 2.316 231 A HA 0.293 4.612 4.320 -0.001 0.000 0.284 231 A C 0.433 177.889 177.584 -0.213 0.000 1.115 231 A CA -0.359 51.550 52.037 -0.215 0.000 0.812 231 A CB 0.778 19.655 19.000 -0.206 0.000 1.064 231 A HN -0.028 nan 8.150 nan 0.000 0.489 232 D N 0.467 120.721 120.400 -0.243 0.000 2.249 232 D HA 0.284 4.923 4.640 -0.001 0.000 0.205 232 D C 0.581 176.659 176.300 -0.370 0.000 0.962 232 D CA 1.744 55.591 54.000 -0.256 0.000 0.860 232 D CB 0.278 40.954 40.800 -0.206 0.000 0.955 232 D HN 0.712 nan 8.370 nan 0.000 0.505 233 A N 0.104 122.590 122.820 -0.558 0.000 2.589 233 A HA 0.640 4.959 4.320 -0.001 0.000 0.296 233 A C -1.422 175.854 177.584 -0.514 0.000 1.062 233 A CA -0.608 51.064 52.037 -0.609 0.000 0.686 233 A CB 1.309 19.556 19.000 -1.255 0.000 1.282 233 A HN 0.004 nan 8.150 nan 0.000 0.404 234 I N 1.421 121.858 120.570 -0.222 0.000 2.466 234 I HA 0.415 4.584 4.170 -0.001 0.000 0.289 234 I C -1.052 175.081 176.117 0.028 0.000 1.026 234 I CA -0.313 60.926 61.300 -0.101 0.000 1.078 234 I CB 1.764 39.808 38.000 0.073 0.000 1.249 234 I HN 0.618 nan 8.210 nan 0.000 0.429 235 F N 3.591 123.615 119.950 0.124 0.000 2.385 235 F HA 0.549 5.076 4.527 -0.001 0.000 0.336 235 F C 0.757 176.510 175.800 -0.079 0.000 1.100 235 F CA -0.306 57.715 58.000 0.036 0.000 1.116 235 F CB 1.736 40.682 39.000 -0.089 0.000 1.166 235 F HN 0.360 nan 8.300 nan 0.000 0.511 236 T N 0.470 115.036 114.554 0.019 0.000 2.787 236 T HA 0.371 4.721 4.350 -0.001 0.000 0.297 236 T C -0.996 173.529 174.700 -0.292 0.000 1.221 236 T CA -0.653 61.243 62.100 -0.340 0.000 1.006 236 T CB 0.875 69.195 68.868 -0.912 0.000 1.328 236 T HN 0.572 nan 8.240 nan 0.000 0.509 237 H N 0.088 119.100 119.070 -0.097 0.000 2.505 237 H HA 0.496 5.051 4.556 -0.001 0.000 0.358 237 H C 0.682 176.082 175.328 0.121 0.000 1.304 237 H CA 0.219 56.286 56.048 0.032 0.000 1.393 237 H CB 0.939 30.727 29.762 0.044 0.000 1.591 237 H HN 0.473 nan 8.280 nan 0.000 0.595 238 S N 0.136 116.050 115.700 0.355 0.000 2.751 238 S HA 0.091 4.560 4.470 -0.001 0.000 0.247 238 S C 0.465 175.326 174.600 0.436 0.000 1.103 238 S CA -0.762 57.712 58.200 0.458 0.000 1.090 238 S CB -0.286 63.137 63.200 0.372 0.000 0.928 238 S HN 0.530 nan 8.310 nan 0.000 0.502 239 N N 2.847 121.732 118.700 0.309 0.000 2.096 239 N HA -0.120 4.619 4.740 -0.001 0.000 0.195 239 N C 0.777 176.447 175.510 0.266 0.000 1.017 239 N CA 1.790 54.979 53.050 0.231 0.000 0.870 239 N CB -0.306 38.269 38.487 0.147 0.000 1.024 239 N HN 0.822 nan 8.380 nan 0.000 0.434 240 S N -1.635 114.246 115.700 0.302 0.000 2.567 240 S HA 0.252 4.721 4.470 -0.001 0.000 0.270 240 S C 0.499 175.124 174.600 0.042 0.000 1.152 240 S CA -0.900 57.446 58.200 0.243 0.000 0.835 240 S CB 1.357 64.621 63.200 0.106 0.000 1.115 240 S HN -0.005 nan 8.310 nan 0.000 0.459 241 L N 0.621 121.703 121.223 -0.233 0.000 2.127 241 L HA -0.105 4.235 4.340 -0.001 0.000 0.211 241 L C 1.731 178.326 176.870 -0.458 0.000 1.089 241 L CA 2.271 56.590 54.840 -0.867 0.000 0.757 241 L CB -0.892 40.749 42.059 -0.697 0.000 0.899 241 L HN 0.921 nan 8.230 nan 0.000 0.434 242 E N -0.267 119.812 120.200 -0.203 0.000 2.102 242 E HA -0.121 4.228 4.350 -0.001 0.000 0.190 242 E C 1.982 178.556 176.600 -0.044 0.000 0.971 242 E CA 0.777 57.107 56.400 -0.116 0.000 0.821 242 E CB 0.004 29.664 29.700 -0.066 0.000 0.777 242 E HN 0.470 nan 8.360 nan 0.000 0.460 243 E N 0.230 120.433 120.200 0.005 0.000 2.110 243 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 243 E C 1.835 178.503 176.600 0.114 0.000 0.988 243 E CA 1.626 58.069 56.400 0.073 0.000 0.804 243 E CB -0.076 29.683 29.700 0.099 0.000 0.745 243 E HN 0.189 nan 8.360 nan 0.000 0.458 244 T N 0.931 115.527 114.554 0.071 0.000 2.857 244 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 244 T C 1.688 176.464 174.700 0.127 0.000 1.048 244 T CA 0.838 63.014 62.100 0.127 0.000 1.139 244 T CB -0.056 68.908 68.868 0.159 0.000 0.874 244 T HN 0.062 nan 8.240 nan 0.000 0.455 245 K N 0.953 121.338 120.400 -0.025 0.000 2.103 245 K HA -0.040 4.279 4.320 -0.001 0.000 0.207 245 K C 2.574 179.227 176.600 0.088 0.000 1.048 245 K CA 1.163 57.435 56.287 -0.025 0.000 0.930 245 K CB -0.251 32.179 32.500 -0.116 0.000 0.716 245 K HN 0.312 nan 8.250 nan 0.000 0.444 246 A N 0.917 123.797 122.820 0.101 0.000 1.841 246 A HA -0.179 4.140 4.320 -0.001 0.000 0.214 246 A C 1.978 179.665 177.584 0.171 0.000 1.195 246 A CA 1.244 53.348 52.037 0.112 0.000 0.611 246 A CB -0.880 18.180 19.000 0.100 0.000 0.835 246 A HN 0.376 nan 8.150 nan 0.000 0.443 247 F N -0.888 119.110 119.950 0.081 0.000 2.091 247 F HA -0.289 4.237 4.527 -0.000 0.000 0.299 247 F C 2.180 178.035 175.800 0.091 0.000 1.103 247 F CA 2.339 60.389 58.000 0.084 0.000 1.228 247 F CB -0.474 38.591 39.000 0.108 0.000 0.984 247 F HN 0.405 nan 8.300 nan 0.000 0.477 248 Y N 0.550 120.990 120.300 0.233 0.000 2.070 248 Y HA -0.277 4.272 4.550 -0.001 0.000 0.280 248 Y C 2.487 178.366 175.900 -0.036 0.000 1.148 248 Y CA 1.931 60.090 58.100 0.098 0.000 1.125 248 Y CB -0.990 37.517 38.460 0.079 0.000 0.975 248 Y HN 0.148 nan 8.280 nan 0.000 0.492 249 A N 0.210 123.199 122.820 0.282 0.000 1.870 249 A HA -0.380 3.939 4.320 -0.001 0.000 0.219 249 A C 2.000 179.569 177.584 -0.026 0.000 1.224 249 A CA 2.533 54.641 52.037 0.118 0.000 0.650 249 A CB -1.458 17.586 19.000 0.075 0.000 0.836 249 A HN 0.648 nan 8.150 nan 0.000 0.454 250 D N -0.928 119.431 120.400 -0.068 0.000 2.104 250 D HA -0.118 4.522 4.640 -0.001 0.000 0.194 250 D C 1.801 177.970 176.300 -0.217 0.000 0.994 250 D CA 1.664 55.583 54.000 -0.136 0.000 0.830 250 D CB -0.225 40.481 40.800 -0.157 0.000 0.959 250 D HN 0.153 nan 8.370 nan 0.000 0.452 251 V N 0.443 120.154 119.914 -0.339 0.000 2.323 251 V HA -0.121 3.999 4.120 -0.001 0.000 0.244 251 V C 2.461 178.388 176.094 -0.278 0.000 1.041 251 V CA 1.347 63.418 62.300 -0.382 0.000 1.025 251 V CB -0.347 31.134 31.823 -0.570 0.000 0.656 251 V HN 0.193 nan 8.190 nan 0.000 0.451 252 K N 0.024 120.253 120.400 -0.284 0.000 2.209 252 K HA -0.124 4.196 4.320 -0.001 0.000 0.204 252 K C 2.451 178.962 176.600 -0.147 0.000 1.048 252 K CA 1.513 57.658 56.287 -0.237 0.000 0.940 252 K CB -0.443 31.904 32.500 -0.256 0.000 0.729 252 K HN 0.486 nan 8.250 nan 0.000 0.451 253 S N 1.376 117.002 115.700 -0.123 0.000 2.338 253 S HA -0.135 4.335 4.470 -0.001 0.000 0.218 253 S C 1.969 176.510 174.600 -0.098 0.000 1.032 253 S CA 0.953 59.098 58.200 -0.092 0.000 0.999 253 S CB -0.006 63.149 63.200 -0.075 0.000 0.905 253 S HN 0.270 nan 8.310 nan 0.000 0.439 254 R N 0.858 121.287 120.500 -0.118 0.000 2.159 254 R HA -0.042 4.297 4.340 -0.001 0.000 0.237 254 R C 2.535 178.769 176.300 -0.109 0.000 1.131 254 R CA 1.220 57.255 56.100 -0.109 0.000 0.982 254 R CB -0.596 29.628 30.300 -0.127 0.000 0.868 254 R HN 0.548 nan 8.270 nan 0.000 0.453 255 A N 1.209 123.953 122.820 -0.127 0.000 1.969 255 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 255 A C 2.363 179.889 177.584 -0.096 0.000 1.169 255 A CA 1.353 53.317 52.037 -0.121 0.000 0.635 255 A CB -0.403 18.512 19.000 -0.143 0.000 0.810 255 A HN 0.370 nan 8.150 nan 0.000 0.445 256 A N 0.439 123.207 122.820 -0.087 0.000 1.877 256 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 256 A C 1.610 179.158 177.584 -0.059 0.000 1.186 256 A CA 1.708 53.705 52.037 -0.068 0.000 0.620 256 A CB -0.603 18.361 19.000 -0.061 0.000 0.822 256 A HN 0.435 nan 8.150 nan 0.000 0.443 257 D N 0.153 120.517 120.400 -0.061 0.000 2.354 257 D HA -0.091 4.549 4.640 -0.001 0.000 0.216 257 D C 0.920 177.189 176.300 -0.052 0.000 0.970 257 D CA 0.814 54.782 54.000 -0.053 0.000 0.905 257 D CB -0.075 40.693 40.800 -0.053 0.000 0.903 257 D HN 0.507 nan 8.370 nan 0.000 0.508 258 E N -0.809 119.354 120.200 -0.062 0.000 2.501 258 E HA 0.242 4.592 4.350 -0.001 0.000 0.200 258 E C 1.299 177.865 176.600 -0.057 0.000 1.016 258 E CA 0.049 56.412 56.400 -0.062 0.000 0.921 258 E CB 1.017 30.670 29.700 -0.079 0.000 1.034 258 E HN 0.259 nan 8.360 nan 0.000 0.468 259 G N 2.074 110.843 108.800 -0.052 0.000 2.217 259 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.246 259 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.246 259 G C 0.461 175.331 174.900 -0.050 0.000 0.990 259 G CA -0.230 44.843 45.100 -0.045 0.000 0.627 259 G HN 0.145 nan 8.290 nan 0.000 0.522 260 R N 1.053 121.516 120.500 -0.061 0.000 2.441 260 R HA 0.359 4.699 4.340 -0.001 0.000 0.284 260 R C -0.409 175.853 176.300 -0.064 0.000 1.070 260 R CA -0.406 55.654 56.100 -0.066 0.000 1.047 260 R CB 0.816 31.066 30.300 -0.084 0.000 1.016 260 R HN 0.305 nan 8.270 nan 0.000 0.477 261 D N 3.452 123.817 120.400 -0.057 0.000 2.434 261 D HA 0.028 4.668 4.640 -0.001 0.000 0.252 261 D C -1.653 174.606 176.300 -0.069 0.000 1.185 261 D CA -1.667 52.300 54.000 -0.055 0.000 0.886 261 D CB 1.125 41.899 40.800 -0.044 0.000 1.148 261 D HN 0.172 nan 8.370 nan 0.000 0.483 262 P HA -0.054 nan 4.420 nan 0.000 0.231 262 P C 1.101 178.340 177.300 -0.102 0.000 1.168 262 P CA 0.536 63.574 63.100 -0.103 0.000 0.779 262 P CB 0.078 31.715 31.700 -0.105 0.000 0.844 263 S N -0.203 115.457 115.700 -0.067 0.000 2.423 263 S HA -0.153 4.317 4.470 -0.001 0.000 0.231 263 S C 2.034 176.601 174.600 -0.056 0.000 1.014 263 S CA 1.324 59.494 58.200 -0.050 0.000 0.965 263 S CB -1.634 61.550 63.200 -0.025 0.000 0.785 263 S HN 0.279 nan 8.310 nan 0.000 0.495 264 S N 0.848 116.510 115.700 -0.063 0.000 2.469 264 S HA 0.024 4.493 4.470 -0.001 0.000 0.238 264 S C 0.583 175.123 174.600 -0.099 0.000 0.998 264 S CA 0.315 58.474 58.200 -0.069 0.000 0.957 264 S CB -0.676 62.484 63.200 -0.067 0.000 0.764 264 S HN 0.339 nan 8.310 nan 0.000 0.514 265 V N 3.369 123.206 119.914 -0.127 0.000 2.370 265 V HA 0.470 4.589 4.120 -0.001 0.000 0.279 265 V C 0.023 176.012 176.094 -0.174 0.000 1.029 265 V CA -0.810 61.392 62.300 -0.163 0.000 0.870 265 V CB 1.228 32.935 31.823 -0.193 0.000 0.984 265 V HN 0.337 nan 8.190 nan 0.000 0.451 266 R N 5.372 125.780 120.500 -0.153 0.000 2.346 266 R HA 0.626 4.965 4.340 -0.001 0.000 0.311 266 R C -0.944 175.248 176.300 -0.181 0.000 0.983 266 R CA -0.466 55.537 56.100 -0.160 0.000 0.880 266 R CB 2.024 32.322 30.300 -0.003 0.000 1.100 266 R HN 0.577 nan 8.270 nan 0.000 0.453 267 I N 3.454 123.839 120.570 -0.308 0.000 2.378 267 I HA 0.347 4.517 4.170 -0.001 0.000 0.291 267 I C -0.689 175.263 176.117 -0.275 0.000 0.992 267 I CA -0.617 60.601 61.300 -0.137 0.000 1.154 267 I CB 1.095 39.048 38.000 -0.079 0.000 1.315 267 I HN 0.400 nan 8.210 nan 0.000 0.448 268 F N 7.152 127.160 119.950 0.097 0.000 2.676 268 F HA 0.390 4.917 4.527 -0.001 0.000 0.371 268 F C -2.370 173.506 175.800 0.126 0.000 1.141 268 F CA -2.039 56.035 58.000 0.124 0.000 1.133 268 F CB 1.223 40.446 39.000 0.371 0.000 1.376 268 F HN 0.198 nan 8.300 nan 0.000 0.491 269 P HA 0.228 nan 4.420 nan 0.000 0.274 269 P C 0.067 177.493 177.300 0.210 0.000 1.237 269 P CA -0.306 62.889 63.100 0.158 0.000 0.793 269 P CB 0.929 32.766 31.700 0.228 0.000 0.977 270 G N 1.524 110.387 108.800 0.106 0.000 2.343 270 G HA2 0.650 4.609 3.960 -0.001 0.000 0.319 270 G HA3 0.650 4.609 3.960 -0.001 0.000 0.319 270 G C -0.534 174.366 174.900 0.000 0.000 1.126 270 G CA -0.645 44.472 45.100 0.028 0.000 0.889 270 G HN 0.563 nan 8.290 nan 0.000 0.457 271 I N -0.937 119.562 120.570 -0.118 0.000 2.828 271 I HA 0.751 4.920 4.170 -0.001 0.000 0.302 271 I C -0.457 175.506 176.117 -0.255 0.000 1.101 271 I CA -1.052 60.070 61.300 -0.298 0.000 1.031 271 I CB 2.751 40.267 38.000 -0.808 0.000 1.231 271 I HN 0.211 nan 8.210 nan 0.000 0.427 272 S N 4.517 120.108 115.700 -0.183 0.000 2.269 272 S HA 0.402 4.871 4.470 -0.001 0.000 0.194 272 S C -2.482 172.052 174.600 -0.109 0.000 1.547 272 S CA -0.997 57.117 58.200 -0.143 0.000 1.186 272 S CB 0.236 63.409 63.200 -0.045 0.000 1.069 272 S HN 0.545 nan 8.310 nan 0.000 0.473 273 P HA 0.173 nan 4.420 nan 0.000 0.265 273 P C -0.714 176.582 177.300 -0.006 0.000 1.193 273 P CA -0.028 63.059 63.100 -0.023 0.000 0.765 273 P CB 0.503 32.228 31.700 0.041 0.000 0.823 274 I N 3.203 123.782 120.570 0.014 0.000 2.388 274 I HA 0.203 4.373 4.170 -0.001 0.000 0.281 274 I C -0.040 176.086 176.117 0.014 0.000 1.046 274 I CA -0.875 60.428 61.300 0.006 0.000 1.187 274 I CB 1.389 39.398 38.000 0.017 0.000 1.351 274 I HN -0.026 nan 8.210 nan 0.000 0.472 275 V N 5.443 125.367 119.914 0.017 0.000 2.427 275 V HA 0.832 4.952 4.120 -0.001 0.000 0.286 275 V C 0.342 176.433 176.094 -0.005 0.000 1.034 275 V CA -0.226 62.075 62.300 0.002 0.000 0.893 275 V CB 1.448 33.270 31.823 -0.002 0.000 0.982 275 V HN 0.824 nan 8.190 nan 0.000 0.452 276 A N 2.948 125.761 122.820 -0.011 0.000 2.583 276 A HA 0.603 4.923 4.320 -0.001 0.000 0.289 276 A C 0.394 177.970 177.584 -0.014 0.000 1.151 276 A CA -0.455 51.578 52.037 -0.006 0.000 0.695 276 A CB 1.249 20.254 19.000 0.008 0.000 1.290 276 A HN 0.639 nan 8.150 nan 0.000 0.419 277 D N 0.305 120.699 120.400 -0.009 0.000 2.144 277 D HA -0.002 4.638 4.640 -0.001 0.000 0.200 277 D C 0.971 177.265 176.300 -0.011 0.000 0.978 277 D CA 2.375 56.367 54.000 -0.013 0.000 0.833 277 D CB 0.017 40.812 40.800 -0.007 0.000 0.961 277 D HN 0.775 nan 8.370 nan 0.000 0.470 278 T N -3.180 111.370 114.554 -0.006 0.000 2.916 278 T HA 0.291 4.641 4.350 -0.001 0.000 0.292 278 T C 0.824 175.521 174.700 -0.005 0.000 1.055 278 T CA -0.829 61.267 62.100 -0.006 0.000 1.009 278 T CB 2.838 71.705 68.868 -0.001 0.000 1.118 278 T HN -0.165 nan 8.240 nan 0.000 0.497 279 E N 0.191 120.385 120.200 -0.010 0.000 2.187 279 E HA -0.249 4.101 4.350 -0.001 0.000 0.199 279 E C 1.349 177.949 176.600 -0.000 0.000 1.004 279 E CA 1.776 58.169 56.400 -0.012 0.000 0.813 279 E CB 0.070 29.760 29.700 -0.017 0.000 0.736 279 E HN 0.749 nan 8.360 nan 0.000 0.468 280 E N 0.057 120.261 120.200 0.007 0.000 2.170 280 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 280 E C 1.792 178.409 176.600 0.030 0.000 0.981 280 E CA 0.707 57.117 56.400 0.018 0.000 0.830 280 E CB 0.070 29.779 29.700 0.014 0.000 0.775 280 E HN 0.267 nan 8.360 nan 0.000 0.470 281 E N 0.718 120.934 120.200 0.026 0.000 2.031 281 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 281 E C 2.073 178.702 176.600 0.048 0.000 0.994 281 E CA 1.134 57.556 56.400 0.036 0.000 0.800 281 E CB -0.187 29.529 29.700 0.027 0.000 0.752 281 E HN 0.269 nan 8.360 nan 0.000 0.447 282 A N 1.271 124.112 122.820 0.035 0.000 1.892 282 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 282 A C 2.115 179.744 177.584 0.076 0.000 1.188 282 A CA 1.956 54.018 52.037 0.040 0.000 0.631 282 A CB -0.550 18.457 19.000 0.012 0.000 0.822 282 A HN 0.160 nan 8.150 nan 0.000 0.447 283 E N -0.113 120.126 120.200 0.065 0.000 2.153 283 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 283 E C 1.894 178.588 176.600 0.157 0.000 0.988 283 E CA 1.608 58.069 56.400 0.102 0.000 0.811 283 E CB -0.190 29.544 29.700 0.056 0.000 0.746 283 E HN 0.463 nan 8.360 nan 0.000 0.466 284 K N 0.723 121.191 120.400 0.115 0.000 2.009 284 K HA -0.150 4.170 4.320 -0.001 0.000 0.210 284 K C 2.037 178.728 176.600 0.152 0.000 1.049 284 K CA 1.876 58.231 56.287 0.113 0.000 0.929 284 K CB -0.270 32.282 32.500 0.087 0.000 0.714 284 K HN -0.001 nan 8.250 nan 0.000 0.440 285 K N -1.053 119.442 120.400 0.159 0.000 2.026 285 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 285 K C 2.183 178.928 176.600 0.242 0.000 1.048 285 K CA 1.724 58.126 56.287 0.191 0.000 0.929 285 K CB -0.490 32.084 32.500 0.123 0.000 0.713 285 K HN 0.273 nan 8.250 nan 0.000 0.439 286 Y N 1.137 121.501 120.300 0.108 0.000 2.102 286 Y HA -0.331 4.218 4.550 -0.001 0.000 0.280 286 Y C 1.960 177.981 175.900 0.201 0.000 1.178 286 Y CA 1.674 59.843 58.100 0.115 0.000 1.146 286 Y CB 0.088 38.548 38.460 -0.000 0.000 0.968 286 Y HN -0.002 nan 8.280 nan 0.000 0.504 287 R N 0.463 121.013 120.500 0.083 0.000 2.092 287 R HA -0.148 4.192 4.340 -0.001 0.000 0.231 287 R C 2.080 178.385 176.300 0.008 0.000 1.119 287 R CA 1.699 57.794 56.100 -0.009 0.000 0.970 287 R CB -0.471 29.886 30.300 0.094 0.000 0.864 287 R HN 0.595 nan 8.270 nan 0.000 0.440 288 E N -0.447 119.815 120.200 0.103 0.000 2.118 288 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 288 E C 1.720 178.332 176.600 0.020 0.000 0.992 288 E CA 1.246 57.702 56.400 0.094 0.000 0.804 288 E CB -0.115 29.723 29.700 0.230 0.000 0.741 288 E HN 0.259 nan 8.360 nan 0.000 0.458 289 F N 0.429 120.365 119.950 -0.022 0.000 2.179 289 F HA 0.012 4.539 4.527 -0.001 0.000 0.292 289 F C 2.444 178.195 175.800 -0.082 0.000 1.089 289 F CA 0.795 58.753 58.000 -0.070 0.000 1.295 289 F CB -0.247 38.714 39.000 -0.065 0.000 1.041 289 F HN -0.039 nan 8.300 nan 0.000 0.487 290 A N -0.193 122.677 122.820 0.083 0.000 1.978 290 A HA -0.231 4.088 4.320 -0.001 0.000 0.220 290 A C 1.907 179.477 177.584 -0.023 0.000 1.170 290 A CA 1.938 53.982 52.037 0.011 0.000 0.636 290 A CB -0.750 18.036 19.000 -0.356 0.000 0.810 290 A HN 0.469 nan 8.150 nan 0.000 0.448 291 E N -0.533 119.633 120.200 -0.056 0.000 2.427 291 E HA 0.063 4.412 4.350 -0.001 0.000 0.196 291 E C 1.546 178.085 176.600 -0.102 0.000 1.028 291 E CA 0.067 56.429 56.400 -0.062 0.000 0.864 291 E CB -0.125 29.540 29.700 -0.058 0.000 0.813 291 E HN 0.654 nan 8.360 nan 0.000 0.514 292 L N 0.712 121.846 121.223 -0.148 0.000 2.201 292 L HA -0.006 4.334 4.340 -0.001 0.000 0.212 292 L C 1.306 178.068 176.870 -0.181 0.000 1.105 292 L CA 0.193 54.902 54.840 -0.220 0.000 0.775 292 L CB -0.094 41.763 42.059 -0.336 0.000 0.913 292 L HN 0.183 nan 8.230 nan 0.000 0.440 293 I N 1.532 122.032 120.570 -0.118 0.000 2.533 293 I HA 0.118 4.287 4.170 -0.001 0.000 0.284 293 I C -1.922 174.158 176.117 -0.062 0.000 1.109 293 I CA -1.817 59.433 61.300 -0.084 0.000 1.412 293 I CB 0.790 38.765 38.000 -0.043 0.000 1.396 293 I HN -0.193 nan 8.210 nan 0.000 0.543 294 P HA 0.076 nan 4.420 nan 0.000 0.262 294 P C 0.391 177.683 177.300 -0.013 0.000 1.199 294 P CA 0.234 63.312 63.100 -0.038 0.000 0.763 294 P CB 0.460 32.141 31.700 -0.033 0.000 0.790 295 I N 2.070 122.635 120.570 -0.008 0.000 2.493 295 I HA -0.189 3.981 4.170 -0.001 0.000 0.254 295 I C 2.031 178.160 176.117 0.020 0.000 1.160 295 I CA 1.103 62.408 61.300 0.009 0.000 1.445 295 I CB -0.682 37.322 38.000 0.008 0.000 1.086 295 I HN 0.384 nan 8.210 nan 0.000 0.433 296 E N 1.428 121.636 120.200 0.014 0.000 2.048 296 E HA -0.250 4.100 4.350 -0.001 0.000 0.202 296 E C 1.818 178.438 176.600 0.034 0.000 1.021 296 E CA 1.581 57.993 56.400 0.020 0.000 0.825 296 E CB -0.458 29.249 29.700 0.013 0.000 0.756 296 E HN 0.565 nan 8.360 nan 0.000 0.454 297 N N 0.995 119.714 118.700 0.031 0.000 2.021 297 N HA -0.220 4.520 4.740 -0.001 0.000 0.198 297 N C 1.889 177.443 175.510 0.073 0.000 1.041 297 N CA 1.746 54.824 53.050 0.046 0.000 0.862 297 N CB -0.625 37.877 38.487 0.026 0.000 1.048 297 N HN 0.186 nan 8.380 nan 0.000 0.427 298 A N 1.044 123.899 122.820 0.059 0.000 1.902 298 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 298 A C 2.628 180.276 177.584 0.107 0.000 1.181 298 A CA 1.573 53.658 52.037 0.080 0.000 0.623 298 A CB -0.826 18.208 19.000 0.056 0.000 0.818 298 A HN 0.142 nan 8.150 nan 0.000 0.443 299 V N 0.414 120.375 119.914 0.078 0.000 2.287 299 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 299 V C 2.791 178.932 176.094 0.079 0.000 1.053 299 V CA 2.531 64.872 62.300 0.070 0.000 1.027 299 V CB -1.654 30.198 31.823 0.047 0.000 0.646 299 V HN 0.707 nan 8.190 nan 0.000 0.447 300 T N -0.753 113.853 114.554 0.087 0.000 2.614 300 T HA -0.308 4.041 4.350 -0.001 0.000 0.263 300 T C 1.845 176.604 174.700 0.098 0.000 1.055 300 T CA 2.088 64.237 62.100 0.081 0.000 1.162 300 T CB -0.675 68.244 68.868 0.085 0.000 0.863 300 T HN 0.459 nan 8.240 nan 0.000 0.414 301 Y N 1.590 121.910 120.300 0.032 0.000 2.365 301 Y HA -0.068 4.481 4.550 -0.001 0.000 0.287 301 Y C 2.112 178.035 175.900 0.039 0.000 1.162 301 Y CA 0.607 58.730 58.100 0.038 0.000 1.260 301 Y CB -0.388 38.098 38.460 0.043 0.000 0.976 301 Y HN 0.150 nan 8.280 nan 0.000 0.548 302 L N -0.125 121.184 121.223 0.144 0.000 1.973 302 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 302 L C 1.629 178.493 176.870 -0.011 0.000 1.073 302 L CA 1.054 55.939 54.840 0.075 0.000 0.746 302 L CB -0.947 41.163 42.059 0.086 0.000 0.891 302 L HN 0.230 nan 8.230 nan 0.000 0.433 303 A N 2.116 124.936 122.820 0.000 0.000 3.395 303 A HA -0.059 4.261 4.320 -0.001 0.000 0.280 303 A C 0.412 177.964 177.584 -0.053 0.000 2.142 303 A CA 0.040 52.068 52.037 -0.015 0.000 1.474 303 A CB -0.948 18.053 19.000 0.001 0.000 0.834 303 A HN 0.402 nan 8.150 nan 0.000 0.574 342 A N 3.161 125.991 122.820 0.016 0.000 2.363 342 A HA 0.651 4.970 4.320 -0.001 0.000 0.296 342 A C -0.341 177.251 177.584 0.013 0.000 1.237 342 A CA -0.603 51.442 52.037 0.014 0.000 0.773 342 A CB 0.722 19.728 19.000 0.011 0.000 1.153 342 A HN 0.380 nan 8.150 nan 0.000 0.473 343 K N 1.619 122.027 120.400 0.014 0.000 2.895 343 K HA 0.387 4.707 4.320 -0.001 0.000 0.200 343 K C 0.207 176.816 176.600 0.014 0.000 1.133 343 K CA 0.311 56.606 56.287 0.013 0.000 1.060 343 K CB 0.808 33.318 32.500 0.017 0.000 0.735 343 K HN 0.781 nan 8.250 nan 0.000 0.451 344 A N 1.359 124.187 122.820 0.012 0.000 2.729 344 A HA 0.014 4.333 4.320 -0.001 0.000 0.291 344 A C 0.429 178.018 177.584 0.009 0.000 1.574 344 A CA 0.544 52.588 52.037 0.011 0.000 1.194 344 A CB -0.456 18.549 19.000 0.010 0.000 1.047 344 A HN 0.435 nan 8.150 nan 0.000 0.578 345 R N 1.961 122.466 120.500 0.010 0.000 2.734 345 R HA 0.143 4.482 4.340 -0.001 0.000 0.395 345 R C -0.078 176.227 176.300 0.009 0.000 1.096 345 R CA -0.297 55.807 56.100 0.006 0.000 1.071 345 R CB -0.208 30.094 30.300 0.004 0.000 1.348 345 R HN 0.752 nan 8.270 nan 0.000 0.600 346 N N 0.471 119.177 118.700 0.010 0.000 2.747 346 N HA -0.191 4.548 4.740 -0.001 0.000 0.249 346 N C -1.167 174.353 175.510 0.017 0.000 1.107 346 N CA 0.823 53.880 53.050 0.012 0.000 0.707 346 N CB -0.892 37.601 38.487 0.010 0.000 1.054 346 N HN 0.399 nan 8.380 nan 0.000 0.555 347 L N 0.584 121.818 121.223 0.019 0.000 2.305 347 L HA 0.314 4.653 4.340 -0.001 0.000 0.281 347 L C 1.286 178.172 176.870 0.025 0.000 1.085 347 L CA -0.538 54.317 54.840 0.026 0.000 0.813 347 L CB 0.993 43.070 42.059 0.030 0.000 1.157 347 L HN 0.169 nan 8.230 nan 0.000 0.436 348 T N -0.441 114.129 114.554 0.027 0.000 2.828 348 T HA 0.118 4.468 4.350 -0.001 0.000 0.290 348 T C 1.044 175.762 174.700 0.029 0.000 1.019 348 T CA -0.782 61.333 62.100 0.025 0.000 1.031 348 T CB 1.243 70.124 68.868 0.022 0.000 1.001 348 T HN 0.474 nan 8.240 nan 0.000 0.531 349 L N 0.633 121.872 121.223 0.027 0.000 2.081 349 L HA -0.090 4.250 4.340 -0.001 0.000 0.212 349 L C 2.825 179.717 176.870 0.036 0.000 1.080 349 L CA 1.920 56.779 54.840 0.030 0.000 0.754 349 L CB -0.889 41.185 42.059 0.026 0.000 0.893 349 L HN 0.865 nan 8.230 nan 0.000 0.433 350 R N -0.279 120.240 120.500 0.032 0.000 2.083 350 R HA -0.215 4.125 4.340 -0.001 0.000 0.237 350 R C 2.122 178.448 176.300 0.043 0.000 1.137 350 R CA 2.173 58.293 56.100 0.033 0.000 0.951 350 R CB -0.374 29.940 30.300 0.024 0.000 0.851 350 R HN 0.573 nan 8.270 nan 0.000 0.434 351 E N -0.226 120.001 120.200 0.046 0.000 2.150 351 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 351 E C 1.969 178.612 176.600 0.072 0.000 0.985 351 E CA 1.300 57.737 56.400 0.061 0.000 0.814 351 E CB 0.147 29.883 29.700 0.059 0.000 0.752 351 E HN 0.204 nan 8.360 nan 0.000 0.466 352 V N 1.185 121.135 119.914 0.061 0.000 2.453 352 V HA -0.189 3.931 4.120 -0.001 0.000 0.247 352 V C 2.289 178.430 176.094 0.079 0.000 1.048 352 V CA 1.599 63.938 62.300 0.066 0.000 1.049 352 V CB -0.585 31.270 31.823 0.053 0.000 0.672 352 V HN 0.291 nan 8.190 nan 0.000 0.457 353 A N -0.426 122.438 122.820 0.073 0.000 1.902 353 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 353 A C 2.208 179.847 177.584 0.092 0.000 1.181 353 A CA 1.901 53.989 52.037 0.084 0.000 0.623 353 A CB -0.464 18.577 19.000 0.068 0.000 0.818 353 A HN 0.601 nan 8.150 nan 0.000 0.443 354 Q N 0.037 119.886 119.800 0.082 0.000 2.084 354 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 354 Q C 0.666 176.745 176.000 0.131 0.000 0.978 354 Q CA 0.938 56.794 55.803 0.089 0.000 0.844 354 Q CB -0.118 28.659 28.738 0.065 0.000 0.898 354 Q HN 0.719 nan 8.270 nan 0.000 0.426 358 F N 1.941 121.928 119.950 0.061 0.000 3.065 358 F HA 0.553 5.080 4.527 -0.001 0.000 0.383 358 F C -3.238 172.689 175.800 0.213 0.000 1.259 358 F CA -2.926 55.130 58.000 0.094 0.000 1.217 358 F CB 1.074 40.097 39.000 0.039 0.000 2.042 358 F HN -0.094 nan 8.300 nan 0.000 0.641 359 P HA 0.136 nan 4.420 nan 0.000 0.269 359 P C -0.546 176.628 177.300 -0.209 0.000 1.215 359 P CA -0.101 62.990 63.100 -0.014 0.000 0.780 359 P CB 0.657 32.377 31.700 0.034 0.000 0.898 360 R N 1.349 121.692 120.500 -0.262 0.000 2.297 360 R HA 0.277 4.617 4.340 -0.001 0.000 0.308 360 R C 0.107 176.231 176.300 -0.293 0.000 1.029 360 R CA -0.277 55.488 56.100 -0.559 0.000 0.929 360 R CB 0.456 30.220 30.300 -0.894 0.000 1.046 360 R HN 0.430 nan 8.270 nan 0.000 0.461 361 T N 2.691 117.109 114.554 -0.227 0.000 2.900 361 T HA 0.001 4.351 4.350 -0.001 0.000 0.307 361 T C 1.457 176.105 174.700 -0.088 0.000 1.065 361 T CA -0.491 61.569 62.100 -0.066 0.000 1.105 361 T CB 0.601 69.476 68.868 0.013 0.000 0.979 361 T HN 0.562 nan 8.240 nan 0.000 0.544 362 L N 4.039 125.238 121.223 -0.039 0.000 2.191 362 L HA 0.210 4.550 4.340 -0.001 0.000 0.212 362 L C 1.028 177.688 176.870 -0.351 0.000 1.103 362 L CA 1.696 56.407 54.840 -0.214 0.000 0.769 362 L CB -0.582 41.304 42.059 -0.288 0.000 0.908 362 L HN 0.711 nan 8.230 nan 0.000 0.438 363 F N 0.064 119.911 119.950 -0.172 0.000 2.913 363 F HA 0.263 4.789 4.527 -0.001 0.000 0.293 363 F C 0.599 176.318 175.800 -0.136 0.000 1.223 363 F CA -0.214 57.677 58.000 -0.181 0.000 1.393 363 F CB -0.489 38.364 39.000 -0.246 0.000 1.102 363 F HN -0.067 nan 8.300 nan 0.000 0.524 364 I N 0.216 120.753 120.570 -0.056 0.000 2.392 364 I HA 0.762 4.932 4.170 -0.001 0.000 0.295 364 I C 0.591 176.671 176.117 -0.062 0.000 0.985 364 I CA 0.365 61.630 61.300 -0.058 0.000 1.221 364 I CB 0.724 38.654 38.000 -0.116 0.000 1.366 364 I HN 0.426 nan 8.210 nan 0.000 0.467 365 G N 4.225 113.003 108.800 -0.036 0.000 2.253 365 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.190 365 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.190 365 G C -0.300 174.581 174.900 -0.032 0.000 1.274 365 G CA -0.190 44.889 45.100 -0.036 0.000 1.275 365 G HN 0.638 nan 8.290 nan 0.000 0.518 366 T N 2.770 117.301 114.554 -0.039 0.000 2.899 366 T HA 0.499 4.849 4.350 -0.001 0.000 0.295 366 T C -0.927 173.740 174.700 -0.055 0.000 1.033 366 T CA -0.224 61.852 62.100 -0.040 0.000 1.084 366 T CB 1.423 70.270 68.868 -0.036 0.000 0.979 366 T HN 0.202 nan 8.240 nan 0.000 0.532 367 P HA -0.078 nan 4.420 nan 0.000 0.215 367 P C 1.039 178.279 177.300 -0.100 0.000 1.157 367 P CA 1.136 64.174 63.100 -0.103 0.000 0.874 367 P CB 0.186 31.823 31.700 -0.105 0.000 0.790 368 E N -0.937 119.221 120.200 -0.070 0.000 2.150 368 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 368 E C 2.111 178.683 176.600 -0.046 0.000 0.985 368 E CA 0.754 57.122 56.400 -0.054 0.000 0.814 368 E CB -0.602 29.075 29.700 -0.038 0.000 0.752 368 E HN 0.180 nan 8.360 nan 0.000 0.466 369 R N 0.522 120.993 120.500 -0.050 0.000 2.070 369 R HA -0.117 4.223 4.340 -0.001 0.000 0.233 369 R C 1.992 178.256 176.300 -0.060 0.000 1.137 369 R CA 1.399 57.467 56.100 -0.055 0.000 0.945 369 R CB -0.328 29.934 30.300 -0.063 0.000 0.845 369 R HN 0.094 nan 8.270 nan 0.000 0.430 370 V N 1.243 121.125 119.914 -0.053 0.000 2.295 370 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 370 V C 2.533 178.626 176.094 -0.002 0.000 1.049 370 V CA 1.916 64.212 62.300 -0.006 0.000 1.024 370 V CB -0.781 31.042 31.823 -0.001 0.000 0.648 370 V HN 0.595 nan 8.190 nan 0.000 0.447 371 A N -0.708 122.069 122.820 -0.071 0.000 1.917 371 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 371 A C 2.568 180.161 177.584 0.014 0.000 1.182 371 A CA 2.539 54.537 52.037 -0.065 0.000 0.633 371 A CB -0.843 18.102 19.000 -0.093 0.000 0.819 371 A HN 0.498 nan 8.150 nan 0.000 0.448 372 S N -0.759 114.947 115.700 0.010 0.000 2.368 372 S HA -0.051 4.418 4.470 -0.001 0.000 0.224 372 S C 1.948 176.598 174.600 0.084 0.000 1.029 372 S CA 1.226 59.451 58.200 0.042 0.000 0.988 372 S CB -0.490 62.718 63.200 0.014 0.000 0.838 372 S HN 0.480 nan 8.310 nan 0.000 0.462 373 L N 0.945 122.191 121.223 0.037 0.000 2.012 373 L HA -0.112 4.227 4.340 -0.001 0.000 0.210 373 L C 2.423 179.439 176.870 0.242 0.000 1.073 373 L CA 1.455 56.325 54.840 0.050 0.000 0.748 373 L CB -0.573 41.274 42.059 -0.354 0.000 0.891 373 L HN 0.357 nan 8.230 nan 0.000 0.431 374 I N -0.190 120.505 120.570 0.209 0.000 2.163 374 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 374 I C 2.659 178.999 176.117 0.371 0.000 1.085 374 I CA 1.611 63.018 61.300 0.179 0.000 1.347 374 I CB -0.282 37.739 38.000 0.035 0.000 1.044 374 I HN 0.368 nan 8.210 nan 0.000 0.408 375 E N 0.321 120.688 120.200 0.277 0.000 2.118 375 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 375 E C 1.954 178.773 176.600 0.365 0.000 0.992 375 E CA 1.870 58.454 56.400 0.306 0.000 0.804 375 E CB 0.090 29.906 29.700 0.193 0.000 0.741 375 E HN 0.426 nan 8.360 nan 0.000 0.458 376 T N -0.431 114.333 114.554 0.351 0.000 2.851 376 T HA -0.101 4.248 4.350 -0.001 0.000 0.262 376 T C 0.982 175.901 174.700 0.366 0.000 1.043 376 T CA 0.983 63.261 62.100 0.296 0.000 1.140 376 T CB -0.385 68.637 68.868 0.257 0.000 0.872 376 T HN 0.337 nan 8.240 nan 0.000 0.446 377 W N 0.980 122.437 121.300 0.261 0.000 2.338 377 W HA -0.018 4.641 4.660 -0.001 0.000 0.304 377 W C 2.003 178.684 176.519 0.270 0.000 1.212 377 W CA 0.156 57.690 57.345 0.316 0.000 1.264 377 W CB -0.991 28.821 29.460 0.586 0.000 1.142 377 W HN 0.181 nan 8.180 nan 0.000 0.512 378 F N 1.577 121.751 119.950 0.373 0.000 2.113 378 F HA -0.209 4.317 4.527 -0.001 0.000 0.297 378 F C 2.059 177.876 175.800 0.028 0.000 1.103 378 F CA 1.785 59.879 58.000 0.158 0.000 1.248 378 F CB -0.884 38.226 39.000 0.184 0.000 0.999 378 F HN -0.220 nan 8.300 nan 0.000 0.475 379 N N 0.407 119.139 118.700 0.053 0.000 2.396 379 N HA -0.033 4.706 4.740 -0.001 0.000 0.180 379 N C 1.776 177.192 175.510 -0.156 0.000 1.028 379 N CA 1.048 54.015 53.050 -0.139 0.000 0.893 379 N CB -0.483 37.994 38.487 -0.017 0.000 0.967 379 N HN 0.355 nan 8.380 nan 0.000 0.440 380 A N 0.723 123.483 122.820 -0.101 0.000 2.209 380 A HA -0.024 4.295 4.320 -0.001 0.000 0.212 380 A C 0.345 177.765 177.584 -0.273 0.000 1.158 380 A CA 0.225 52.166 52.037 -0.160 0.000 0.742 380 A CB -0.286 18.622 19.000 -0.153 0.000 0.790 380 A HN 0.353 nan 8.150 nan 0.000 0.472 381 E N -2.579 117.395 120.200 -0.377 0.000 2.271 381 E HA -0.249 4.100 4.350 -0.001 0.000 0.223 381 E C 0.648 176.714 176.600 -0.891 0.000 1.223 381 E CA 0.211 56.163 56.400 -0.745 0.000 0.704 381 E CB -1.664 27.635 29.700 -0.669 0.000 1.194 381 E HN 0.744 nan 8.360 nan 0.000 0.375 382 A N -0.186 122.364 122.820 -0.450 0.000 2.252 382 A HA 0.596 4.916 4.320 -0.001 0.000 0.213 382 A C 0.710 178.324 177.584 0.050 0.000 1.188 382 A CA 0.934 52.862 52.037 -0.182 0.000 0.863 382 A CB 0.731 19.664 19.000 -0.113 0.000 0.893 382 A HN 0.590 nan 8.150 nan 0.000 0.495 383 A N -0.789 122.011 122.820 -0.034 0.000 2.566 383 A HA 0.568 4.887 4.320 -0.001 0.000 0.297 383 A C -0.912 176.742 177.584 0.116 0.000 1.059 383 A CA -0.341 51.688 52.037 -0.013 0.000 0.691 383 A CB 0.700 19.431 19.000 -0.449 0.000 1.282 383 A HN -0.034 nan 8.150 nan 0.000 0.401 384 D N 0.463 120.853 120.400 -0.016 0.000 2.392 384 D HA 0.376 5.016 4.640 -0.001 0.000 0.206 384 D C 0.838 176.949 176.300 -0.315 0.000 1.046 384 D CA 1.665 55.665 54.000 -0.000 0.000 0.865 384 D CB 1.204 41.926 40.800 -0.130 0.000 0.969 384 D HN 0.994 nan 8.370 nan 0.000 0.509 385 G N -0.481 107.939 108.800 -0.633 0.000 2.430 385 G HA2 0.469 4.428 3.960 -0.001 0.000 0.300 385 G HA3 0.469 4.428 3.960 -0.001 0.000 0.300 385 G C -1.929 172.769 174.900 -0.338 0.000 1.330 385 G CA -0.842 43.988 45.100 -0.451 0.000 0.813 385 G HN -0.042 nan 8.290 nan 0.000 0.487 386 F N -0.107 120.024 119.950 0.302 0.000 2.578 386 F HA 0.570 5.096 4.527 -0.001 0.000 0.311 386 F C 0.020 176.016 175.800 0.327 0.000 1.094 386 F CA -1.015 57.191 58.000 0.343 0.000 0.923 386 F CB 2.159 41.272 39.000 0.189 0.000 1.230 386 F HN 0.166 nan 8.300 nan 0.000 0.450 387 I N 3.596 124.379 120.570 0.355 0.000 2.416 387 I HA 0.245 4.415 4.170 -0.001 0.000 0.288 387 I C -0.152 175.963 176.117 -0.003 0.000 1.051 387 I CA -0.618 60.734 61.300 0.088 0.000 1.375 387 I CB 0.757 38.678 38.000 -0.133 0.000 1.407 387 I HN 0.175 nan 8.210 nan 0.000 0.516 388 V N 6.081 125.944 119.914 -0.085 0.000 2.350 388 V HA 0.518 4.638 4.120 -0.001 0.000 0.276 388 V C 0.865 176.846 176.094 -0.188 0.000 1.028 388 V CA -0.567 61.581 62.300 -0.254 0.000 0.860 388 V CB 1.131 32.663 31.823 -0.484 0.000 0.990 388 V HN 0.948 nan 8.190 nan 0.000 0.453 389 G N 2.941 111.633 108.800 -0.180 0.000 2.448 389 G HA2 0.508 4.468 3.960 -0.001 0.000 0.285 389 G HA3 0.508 4.468 3.960 -0.001 0.000 0.285 389 G C 0.206 175.012 174.900 -0.157 0.000 1.176 389 G CA 0.108 45.128 45.100 -0.134 0.000 0.852 389 G HN 0.984 nan 8.290 nan 0.000 0.530 390 S N -0.041 115.582 115.700 -0.127 0.000 2.701 390 S HA 0.163 4.632 4.470 -0.001 0.000 0.228 390 S C 0.043 174.579 174.600 -0.107 0.000 0.948 390 S CA -0.466 57.650 58.200 -0.139 0.000 1.129 390 S CB 0.774 63.871 63.200 -0.172 0.000 1.352 390 S HN 0.366 nan 8.310 nan 0.000 0.446 391 D N 2.286 122.624 120.400 -0.102 0.000 2.104 391 D HA 0.009 4.649 4.640 -0.001 0.000 0.194 391 D C 0.732 176.907 176.300 -0.208 0.000 0.994 391 D CA 1.039 54.973 54.000 -0.109 0.000 0.830 391 D CB -0.160 40.563 40.800 -0.128 0.000 0.959 391 D HN 0.607 nan 8.370 nan 0.000 0.452 392 I N 2.193 122.535 120.570 -0.381 0.000 2.533 392 I HA 0.038 4.207 4.170 -0.001 0.000 0.284 392 I C -2.093 173.872 176.117 -0.253 0.000 1.109 392 I CA -1.713 59.217 61.300 -0.616 0.000 1.412 392 I CB 0.655 38.238 38.000 -0.695 0.000 1.396 392 I HN -0.227 nan 8.210 nan 0.000 0.543 393 P HA -0.018 nan 4.420 nan 0.000 0.261 393 P C 0.815 178.102 177.300 -0.022 0.000 1.183 393 P CA 0.844 63.942 63.100 -0.003 0.000 0.761 393 P CB 0.535 32.293 31.700 0.097 0.000 0.785 394 G N 2.427 111.213 108.800 -0.023 0.000 2.258 394 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.233 394 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.233 394 G C 1.264 176.139 174.900 -0.042 0.000 1.006 394 G CA 0.621 45.707 45.100 -0.024 0.000 0.620 394 G HN 0.559 nan 8.290 nan 0.000 0.511 395 T N -0.328 114.186 114.554 -0.066 0.000 2.684 395 T HA -0.006 4.343 4.350 -0.001 0.000 0.267 395 T C 2.249 176.923 174.700 -0.044 0.000 1.036 395 T CA 1.582 63.648 62.100 -0.058 0.000 1.148 395 T CB -0.207 68.605 68.868 -0.093 0.000 0.863 395 T HN 0.473 nan 8.240 nan 0.000 0.436 396 L N 1.265 122.428 121.223 -0.100 0.000 2.056 396 L HA -0.082 4.257 4.340 -0.001 0.000 0.207 396 L C 2.468 179.288 176.870 -0.083 0.000 1.078 396 L CA 2.283 57.038 54.840 -0.141 0.000 0.749 396 L CB -0.977 40.945 42.059 -0.228 0.000 0.901 396 L HN 0.311 nan 8.230 nan 0.000 0.433 397 D N 0.016 120.366 120.400 -0.083 0.000 2.097 397 D HA -0.166 4.473 4.640 -0.001 0.000 0.195 397 D C 2.044 178.331 176.300 -0.023 0.000 0.989 397 D CA 1.504 55.468 54.000 -0.061 0.000 0.827 397 D CB 0.331 41.096 40.800 -0.058 0.000 0.966 397 D HN 0.380 nan 8.370 nan 0.000 0.456 398 A N -0.312 122.503 122.820 -0.009 0.000 1.933 398 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 398 A C 2.240 179.826 177.584 0.003 0.000 1.175 398 A CA 0.973 53.006 52.037 -0.006 0.000 0.628 398 A CB -1.057 17.941 19.000 -0.004 0.000 0.814 398 A HN 0.361 nan 8.150 nan 0.000 0.444 399 F N 0.470 120.346 119.950 -0.123 0.000 2.075 399 F HA -0.162 4.365 4.527 -0.001 0.000 0.297 399 F C 2.327 178.046 175.800 -0.134 0.000 1.113 399 F CA 2.084 59.993 58.000 -0.152 0.000 1.218 399 F CB -0.267 38.624 39.000 -0.181 0.000 0.984 399 F HN 0.033 nan 8.300 nan 0.000 0.472 400 V N 0.126 120.125 119.914 0.141 0.000 2.332 400 V HA -0.328 3.792 4.120 -0.001 0.000 0.248 400 V C 2.306 178.382 176.094 -0.029 0.000 1.055 400 V CA 2.419 64.762 62.300 0.072 0.000 1.038 400 V CB -0.639 31.196 31.823 0.021 0.000 0.651 400 V HN 0.387 nan 8.190 nan 0.000 0.450 401 E N -0.545 119.630 120.200 -0.043 0.000 2.076 401 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 401 E C 2.243 178.796 176.600 -0.078 0.000 0.979 401 E CA 1.016 57.388 56.400 -0.047 0.000 0.807 401 E CB 0.114 29.793 29.700 -0.035 0.000 0.761 401 E HN 0.577 nan 8.360 nan 0.000 0.454 402 K N -0.680 119.648 120.400 -0.119 0.000 2.262 402 K HA 0.085 4.404 4.320 -0.001 0.000 0.200 402 K C 2.000 178.473 176.600 -0.212 0.000 1.058 402 K CA 0.427 56.634 56.287 -0.134 0.000 0.974 402 K CB 0.479 32.913 32.500 -0.109 0.000 0.910 402 K HN -0.038 nan 8.250 nan 0.000 0.484 403 V N 2.148 121.839 119.914 -0.373 0.000 2.535 403 V HA -0.146 3.974 4.120 -0.001 0.000 0.246 403 V C 2.202 178.014 176.094 -0.471 0.000 1.045 403 V CA 1.050 63.031 62.300 -0.533 0.000 1.058 403 V CB -0.251 30.930 31.823 -1.069 0.000 0.689 403 V HN 0.220 nan 8.190 nan 0.000 0.461 404 I N 0.582 120.883 120.570 -0.448 0.000 2.142 404 I HA -0.120 4.050 4.170 -0.001 0.000 0.240 404 I C 0.100 176.134 176.117 -0.138 0.000 1.078 404 I CA 1.892 62.997 61.300 -0.324 0.000 1.343 404 I CB -2.614 35.271 38.000 -0.191 0.000 1.046 404 I HN 0.321 nan 8.210 nan 0.000 0.405 405 P HA -0.162 nan 4.420 nan 0.000 0.216 405 P C 2.120 179.409 177.300 -0.018 0.000 1.150 405 P CA 1.580 64.668 63.100 -0.021 0.000 0.843 405 P CB -0.038 31.644 31.700 -0.030 0.000 0.787 406 I N -1.449 119.084 120.570 -0.061 0.000 2.142 406 I HA -0.230 3.940 4.170 -0.001 0.000 0.240 406 I C 2.391 178.505 176.117 -0.006 0.000 1.078 406 I CA 1.374 62.650 61.300 -0.041 0.000 1.343 406 I CB -0.732 37.225 38.000 -0.073 0.000 1.046 406 I HN -0.117 nan 8.210 nan 0.000 0.405 407 L N -0.004 121.205 121.223 -0.024 0.000 2.083 407 L HA -0.255 4.084 4.340 -0.001 0.000 0.209 407 L C 2.681 179.637 176.870 0.144 0.000 1.083 407 L CA 1.488 56.356 54.840 0.047 0.000 0.752 407 L CB -0.702 41.357 42.059 -0.000 0.000 0.899 407 L HN 0.368 nan 8.230 nan 0.000 0.433 408 Q N -0.160 119.734 119.800 0.157 0.000 2.030 408 Q HA -0.273 4.067 4.340 -0.001 0.000 0.204 408 Q C 2.151 178.232 176.000 0.135 0.000 0.986 408 Q CA 1.683 57.604 55.803 0.197 0.000 0.843 408 Q CB -0.184 28.654 28.738 0.167 0.000 0.904 408 Q HN 0.437 nan 8.270 nan 0.000 0.420 409 E N 0.640 120.891 120.200 0.085 0.000 2.331 409 E HA -0.178 4.171 4.350 -0.001 0.000 0.199 409 E C 0.848 177.487 176.600 0.065 0.000 1.008 409 E CA 0.635 57.073 56.400 0.063 0.000 0.843 409 E CB 0.196 29.917 29.700 0.036 0.000 0.761 409 E HN 0.238 nan 8.360 nan 0.000 0.507 410 R N -0.993 119.553 120.500 0.075 0.000 2.515 410 R HA 0.175 4.515 4.340 -0.001 0.000 0.294 410 R C 0.929 177.283 176.300 0.089 0.000 1.021 410 R CA 0.425 56.567 56.100 0.070 0.000 1.081 410 R CB 0.646 30.984 30.300 0.064 0.000 1.263 410 R HN 0.134 nan 8.270 nan 0.000 0.557 411 G N 1.173 110.045 108.800 0.120 0.000 2.179 411 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.257 411 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.257 411 G C 0.437 175.433 174.900 0.161 0.000 1.010 411 G CA -0.098 45.089 45.100 0.145 0.000 0.736 411 G HN 0.247 nan 8.290 nan 0.000 0.513 412 L N -1.571 119.783 121.223 0.220 0.000 2.590 412 L HA 0.531 4.870 4.340 -0.001 0.000 0.227 412 L C 0.313 177.452 176.870 0.449 0.000 1.099 412 L CA -0.206 54.763 54.840 0.215 0.000 0.872 412 L CB -0.272 41.870 42.059 0.138 0.000 1.088 412 L HN 0.408 nan 8.230 nan 0.000 0.479 413 Y N -0.174 120.345 120.300 0.364 0.000 2.479 413 Y HA 0.470 5.019 4.550 -0.001 0.000 0.338 413 Y C 0.160 176.083 175.900 0.038 0.000 1.055 413 Y CA -1.510 56.706 58.100 0.195 0.000 1.023 413 Y CB 1.314 39.825 38.460 0.086 0.000 1.287 413 Y HN -0.042 nan 8.280 nan 0.000 0.447 414 R N 2.787 122.880 120.500 -0.679 0.000 2.774 414 R HA 0.124 4.464 4.340 -0.001 0.000 0.269 414 R C 0.387 176.480 176.300 -0.345 0.000 1.068 414 R CA -0.399 55.288 56.100 -0.688 0.000 1.180 414 R CB 0.473 30.264 30.300 -0.848 0.000 1.077 414 R HN 0.695 nan 8.270 nan 0.000 0.513 415 Q N 0.135 119.801 119.800 -0.224 0.000 2.396 415 Q HA 0.136 4.475 4.340 -0.001 0.000 0.209 415 Q C -0.333 175.607 176.000 -0.099 0.000 0.906 415 Q CA 0.844 56.592 55.803 -0.092 0.000 0.927 415 Q CB 0.547 29.263 28.738 -0.037 0.000 1.069 415 Q HN 0.500 nan 8.270 nan 0.000 0.523 416 D N -1.784 118.518 120.400 -0.163 0.000 2.639 416 D HA 0.181 4.820 4.640 -0.001 0.000 0.271 416 D C -1.278 174.930 176.300 -0.154 0.000 1.254 416 D CA -0.672 53.259 54.000 -0.116 0.000 0.810 416 D CB 1.004 41.791 40.800 -0.022 0.000 1.351 416 D HN -0.159 nan 8.370 nan 0.000 0.427 417 Y N 1.455 121.715 120.300 -0.067 0.000 2.620 417 Y HA 0.010 4.559 4.550 -0.001 0.000 0.330 417 Y C 2.035 177.895 175.900 -0.068 0.000 1.186 417 Y CA 0.494 58.557 58.100 -0.061 0.000 1.467 417 Y CB 0.819 39.273 38.460 -0.010 0.000 1.262 417 Y HN 0.340 nan 8.280 nan 0.000 0.550 418 R N 1.729 122.285 120.500 0.093 0.000 2.081 418 R HA -0.014 4.326 4.340 -0.001 0.000 0.235 418 R C 0.822 177.158 176.300 0.059 0.000 1.131 418 R CA 1.492 57.612 56.100 0.034 0.000 0.960 418 R CB -0.113 30.197 30.300 0.016 0.000 0.856 418 R HN 0.967 nan 8.270 nan 0.000 0.436 419 G N -3.571 105.281 108.800 0.087 0.000 2.588 419 G HA2 0.308 4.267 3.960 -0.001 0.000 0.281 419 G HA3 0.308 4.267 3.960 -0.001 0.000 0.281 419 G C -0.099 174.800 174.900 -0.002 0.000 1.223 419 G CA -0.192 44.932 45.100 0.040 0.000 0.871 419 G HN 0.153 nan 8.290 nan 0.000 0.492 420 G N -0.496 108.286 108.800 -0.030 0.000 3.159 420 G HA2 0.427 4.386 3.960 -0.001 0.000 0.232 420 G HA3 0.427 4.386 3.960 -0.001 0.000 0.232 420 G C 0.740 175.607 174.900 -0.054 0.000 1.116 420 G CA 1.396 46.453 45.100 -0.071 0.000 0.767 420 G HN 1.117 nan 8.290 nan 0.000 0.547 421 T N -2.397 112.145 114.554 -0.020 0.000 2.952 421 T HA 0.474 4.823 4.350 -0.001 0.000 0.286 421 T C 1.248 175.971 174.700 0.037 0.000 1.024 421 T CA -0.775 61.320 62.100 -0.007 0.000 1.029 421 T CB 1.930 70.787 68.868 -0.018 0.000 1.094 421 T HN -0.141 nan 8.240 nan 0.000 0.515 422 L N 0.289 121.544 121.223 0.052 0.000 2.141 422 L HA 0.014 4.353 4.340 -0.001 0.000 0.209 422 L C 2.976 179.912 176.870 0.110 0.000 1.094 422 L CA 1.163 56.071 54.840 0.112 0.000 0.763 422 L CB -0.285 41.843 42.059 0.115 0.000 0.908 422 L HN 0.772 nan 8.230 nan 0.000 0.437 423 R N -0.202 120.335 120.500 0.062 0.000 2.066 423 R HA -0.192 4.148 4.340 -0.001 0.000 0.232 423 R C 2.060 178.393 176.300 0.055 0.000 1.131 423 R CA 1.578 57.706 56.100 0.048 0.000 0.955 423 R CB -0.141 30.168 30.300 0.015 0.000 0.851 423 R HN 0.399 nan 8.270 nan 0.000 0.432 424 E N 0.233 120.462 120.200 0.047 0.000 2.049 424 E HA -0.193 4.157 4.350 -0.001 0.000 0.198 424 E C 1.806 178.453 176.600 0.078 0.000 1.007 424 E CA 1.382 57.811 56.400 0.050 0.000 0.809 424 E CB -0.009 29.715 29.700 0.039 0.000 0.749 424 E HN 0.273 nan 8.360 nan 0.000 0.450 425 N N 0.341 119.110 118.700 0.115 0.000 2.142 425 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 425 N C 1.843 177.451 175.510 0.164 0.000 1.023 425 N CA 0.806 53.952 53.050 0.159 0.000 0.852 425 N CB -0.140 38.502 38.487 0.257 0.000 0.998 425 N HN 0.168 nan 8.380 nan 0.000 0.424 426 L N -0.214 121.115 121.223 0.178 0.000 2.362 426 L HA -0.023 4.317 4.340 -0.001 0.000 0.219 426 L C 1.420 178.373 176.870 0.137 0.000 1.134 426 L CA 0.849 55.806 54.840 0.195 0.000 0.807 426 L CB -0.384 41.781 42.059 0.177 0.000 0.927 426 L HN 0.316 nan 8.230 nan 0.000 0.447 427 G N -0.193 108.666 108.800 0.098 0.000 2.175 427 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.244 427 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.244 427 G C 0.160 175.088 174.900 0.047 0.000 0.982 427 G CA -0.207 44.937 45.100 0.074 0.000 0.641 427 G HN 0.194 nan 8.290 nan 0.000 0.527 428 L N 1.044 122.290 121.223 0.039 0.000 2.418 428 L HA 0.649 4.988 4.340 -0.001 0.000 0.265 428 L C 1.356 178.230 176.870 0.006 0.000 1.143 428 L CA -0.109 54.739 54.840 0.013 0.000 0.809 428 L CB 1.052 43.112 42.059 0.001 0.000 1.124 428 L HN 0.190 nan 8.230 nan 0.000 0.456 429 G N 1.479 110.276 108.800 -0.005 0.000 2.448 429 G HA2 0.532 4.491 3.960 -0.001 0.000 0.285 429 G HA3 0.532 4.491 3.960 -0.001 0.000 0.285 429 G C -0.488 174.402 174.900 -0.015 0.000 1.176 429 G CA -0.641 44.452 45.100 -0.011 0.000 0.852 429 G HN 0.354 nan 8.290 nan 0.000 0.530 430 I N 2.971 123.527 120.570 -0.023 0.000 2.618 430 I HA 0.182 4.352 4.170 -0.001 0.000 0.284 430 I C -0.918 175.184 176.117 -0.025 0.000 1.146 430 I CA -0.833 60.450 61.300 -0.029 0.000 1.425 430 I CB 0.631 38.602 38.000 -0.048 0.000 1.383 430 I HN 0.380 nan 8.210 nan 0.000 0.562 431 P HA 0.000 nan 4.420 nan 0.000 0.216 431 P CA 0.000 63.101 63.100 0.001 0.000 0.800 431 P CB 0.000 31.714 31.700 0.023 0.000 0.726