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 1i7d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLFIAEKPS LARAIADVLP KPHRKGDGFI ECGNGQVVTW CIGHLLEQAQ DATA SEQUENCE PDAYDSRYAR WNLADLPIVP EKWQLQPRPS VTKQLNVIKR FLHEASEIVH DATA SEQUENCE AGDPDREGQL LVDEVLDYLQ LAPEKRQQVQ RCLINDLNPQ AVERAIDRLR DATA SEQUENCE SNSEFVPLCV SALARARADW LYGINMTRAY TILGRNAGYQ GVLSVGRVQT DATA SEQUENCE PVLGLVVRRD EEIENFVAKD FFEVKAHIVT PADERFTAIW QPSEACEPYQ DATA SEQUENCE DEEGRLLHRP LAEHVVNRIS GQPAIVTSYN DKRESESAPL PFSLSALQIE DATA SEQUENCE AAKRFGLSAQ NVLDICQKLY ETHKLITFPR SDCRYLPEEH FAGRHAVMNA DATA SEQUENCE ISVHAPDLLP QPVVDPDIRN RCWDDKKVDA HHAIIPTARS SAINLTENEA DATA SEQUENCE KVYNLIARQY LMQFCPDAVF RKCVIELDIA KGKFVAKARF LAEAGWRTLL DATA SEQUENCE GSKERDEEND GTPLPVVAKG DELLCEKGEV VERQTQPPRH FTDATLLSAM DATA SEQUENCE TGIARFVQDK DLKKILRATD GLGTEATRAG IIELLFKRGF LTKKGRYIHS DATA SEQUENCE TDAGKALFHS LPEMATRPDM TAHWESVLTQ ISEKQCRYQD FMQPLVGTLY DATA SEQUENCE QLIDQAKRTP VRQFRGIVAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 R N 1.483 121.988 120.500 0.008 0.000 2.295 2 R HA 0.776 5.111 4.340 -0.008 0.000 0.324 2 R C -1.949 174.332 176.300 -0.033 0.000 0.968 2 R CA -0.732 55.346 56.100 -0.036 0.000 0.837 2 R CB 1.099 31.384 30.300 -0.025 0.000 1.133 2 R HN 0.917 nan 8.270 nan 0.000 0.450 3 L N 5.338 126.499 121.223 -0.103 0.000 2.296 3 L HA 0.472 4.807 4.340 -0.008 0.000 0.286 3 L C -1.575 175.217 176.870 -0.129 0.000 1.023 3 L CA -0.121 54.676 54.840 -0.071 0.000 0.812 3 L CB 0.948 42.967 42.059 -0.067 0.000 1.223 3 L HN 0.486 nan 8.230 nan 0.000 0.421 4 F N 5.853 125.778 119.950 -0.041 0.000 2.415 4 F HA 0.500 5.023 4.527 -0.008 0.000 0.348 4 F C 0.120 175.920 175.800 0.001 0.000 1.119 4 F CA -0.329 57.666 58.000 -0.008 0.000 1.069 4 F CB 1.214 40.218 39.000 0.006 0.000 1.124 4 F HN 0.263 nan 8.300 nan 0.000 0.472 5 I N 4.107 124.757 120.570 0.134 0.000 2.371 5 I HA 0.446 4.612 4.170 -0.008 0.000 0.282 5 I C 0.083 176.260 176.117 0.100 0.000 1.031 5 I CA -0.531 60.819 61.300 0.083 0.000 1.180 5 I CB 0.790 38.772 38.000 -0.031 0.000 1.336 5 I HN 0.648 nan 8.210 nan 0.000 0.467 6 A N 4.775 127.704 122.820 0.181 0.000 2.271 6 A HA 0.281 4.596 4.320 -0.008 0.000 0.288 6 A C 1.128 178.792 177.584 0.132 0.000 1.094 6 A CA -0.348 51.781 52.037 0.152 0.000 0.828 6 A CB 0.760 19.855 19.000 0.158 0.000 1.091 6 A HN 0.818 nan 8.150 nan 0.000 0.493 7 E N -0.021 120.222 120.200 0.072 0.000 2.216 7 E HA -0.047 4.299 4.350 -0.008 0.000 0.192 7 E C 0.260 176.910 176.600 0.082 0.000 0.988 7 E CA 1.104 57.532 56.400 0.047 0.000 0.834 7 E CB -0.035 29.668 29.700 0.005 0.000 0.772 7 E HN 0.616 nan 8.360 nan 0.000 0.479 8 K N -2.209 118.224 120.400 0.055 0.000 2.555 8 K HA 0.298 4.613 4.320 -0.008 0.000 0.279 8 K C -2.732 173.694 176.600 -0.290 0.000 0.986 8 K CA -1.698 54.577 56.287 -0.021 0.000 0.880 8 K CB 1.745 34.254 32.500 0.015 0.000 1.474 8 K HN -0.376 nan 8.250 nan 0.000 0.433 9 P HA -0.254 nan 4.420 nan 0.000 0.215 9 P C 1.575 178.501 177.300 -0.623 0.000 1.157 9 P CA 1.736 64.113 63.100 -1.205 0.000 0.874 9 P CB 0.103 31.216 31.700 -0.978 0.000 0.790 10 S N -0.922 114.577 115.700 -0.335 0.000 2.368 10 S HA -0.218 4.248 4.470 -0.008 0.000 0.226 10 S C 1.806 176.323 174.600 -0.139 0.000 1.044 10 S CA 1.557 59.648 58.200 -0.181 0.000 1.062 10 S CB -1.119 62.081 63.200 -0.000 0.000 0.931 10 S HN -0.020 nan 8.310 nan 0.000 0.440 11 L N 1.649 122.808 121.223 -0.106 0.000 2.093 11 L HA 0.148 4.484 4.340 -0.008 0.000 0.208 11 L C 2.455 179.268 176.870 -0.095 0.000 1.085 11 L CA 2.011 56.809 54.840 -0.070 0.000 0.755 11 L CB -1.266 40.769 42.059 -0.040 0.000 0.904 11 L HN 0.344 nan 8.230 nan 0.000 0.435 12 A N -0.245 122.488 122.820 -0.145 0.000 1.902 12 A HA -0.222 4.093 4.320 -0.008 0.000 0.217 12 A C 2.396 179.895 177.584 -0.142 0.000 1.181 12 A CA 1.824 53.809 52.037 -0.086 0.000 0.623 12 A CB -0.520 18.455 19.000 -0.041 0.000 0.818 12 A HN 0.522 nan 8.150 nan 0.000 0.443 13 R N -0.565 119.802 120.500 -0.221 0.000 2.115 13 R HA -0.015 4.320 4.340 -0.008 0.000 0.230 13 R C 2.382 178.586 176.300 -0.159 0.000 1.111 13 R CA 1.057 57.042 56.100 -0.192 0.000 0.976 13 R CB -0.445 29.735 30.300 -0.200 0.000 0.870 13 R HN 0.500 nan 8.270 nan 0.000 0.445 14 A N 1.168 123.913 122.820 -0.124 0.000 2.015 14 A HA -0.089 4.226 4.320 -0.008 0.000 0.219 14 A C 2.075 179.588 177.584 -0.118 0.000 1.163 14 A CA 1.037 53.021 52.037 -0.089 0.000 0.646 14 A CB -0.315 18.660 19.000 -0.042 0.000 0.806 14 A HN 0.160 nan 8.150 nan 0.000 0.448 15 I N -0.720 119.756 120.570 -0.156 0.000 2.235 15 I HA -0.156 4.009 4.170 -0.008 0.000 0.241 15 I C 2.972 178.909 176.117 -0.300 0.000 1.085 15 I CA 0.870 62.026 61.300 -0.239 0.000 1.378 15 I CB -0.440 37.383 38.000 -0.295 0.000 1.076 15 I HN 0.321 nan 8.210 nan 0.000 0.415 16 A N 0.557 123.202 122.820 -0.291 0.000 1.948 16 A HA -0.309 4.007 4.320 -0.008 0.000 0.220 16 A C 1.854 179.123 177.584 -0.525 0.000 1.177 16 A CA 2.420 54.228 52.037 -0.382 0.000 0.636 16 A CB -0.874 17.922 19.000 -0.340 0.000 0.815 16 A HN 0.389 nan 8.150 nan 0.000 0.449 17 D N -0.792 119.397 120.400 -0.351 0.000 2.190 17 D HA -0.132 4.503 4.640 -0.008 0.000 0.200 17 D C 1.789 178.055 176.300 -0.055 0.000 0.992 17 D CA 1.877 55.758 54.000 -0.200 0.000 0.854 17 D CB -0.026 40.714 40.800 -0.099 0.000 0.936 17 D HN 0.473 nan 8.370 nan 0.000 0.462 18 V N -1.876 117.984 119.914 -0.089 0.000 3.647 18 V HA 0.246 4.362 4.120 -0.008 0.000 0.279 18 V C 0.649 176.734 176.094 -0.015 0.000 1.314 18 V CA -0.177 62.105 62.300 -0.030 0.000 1.125 18 V CB -0.587 31.208 31.823 -0.047 0.000 0.907 18 V HN -0.021 nan 8.190 nan 0.000 0.434 19 L N 0.796 121.997 121.223 -0.037 0.000 2.456 19 L HA 0.473 4.808 4.340 -0.008 0.000 0.257 19 L C -2.154 174.825 176.870 0.182 0.000 1.162 19 L CA -1.902 52.948 54.840 0.016 0.000 0.808 19 L CB 0.359 42.376 42.059 -0.070 0.000 1.136 19 L HN 0.039 nan 8.230 nan 0.000 0.466 20 P HA 0.084 nan 4.420 nan 0.000 0.268 20 P C -0.841 176.499 177.300 0.068 0.000 1.204 20 P CA -0.043 63.109 63.100 0.087 0.000 0.768 20 P CB 0.471 32.205 31.700 0.057 0.000 0.842 21 K N 3.818 124.155 120.400 -0.105 0.000 2.120 21 K HA 0.296 4.611 4.320 -0.008 0.000 0.245 21 K C -2.020 174.512 176.600 -0.114 0.000 1.024 21 K CA -1.290 54.808 56.287 -0.315 0.000 0.906 21 K CB -0.487 31.791 32.500 -0.371 0.000 1.051 21 K HN 0.372 nan 8.250 nan 0.000 0.491 22 P HA 0.118 nan 4.420 nan 0.000 0.276 22 P C -1.159 176.095 177.300 -0.078 0.000 1.252 22 P CA -0.195 62.811 63.100 -0.158 0.000 0.802 22 P CB 0.510 32.178 31.700 -0.053 0.000 1.035 23 H N 1.013 120.091 119.070 0.013 0.000 2.595 23 H HA 0.343 4.894 4.556 -0.008 0.000 0.313 23 H C -0.018 175.320 175.328 0.017 0.000 1.023 23 H CA -0.292 55.765 56.048 0.014 0.000 1.218 23 H CB 0.765 30.527 29.762 0.001 0.000 1.403 23 H HN 0.263 nan 8.280 nan 0.000 0.477 24 R N 3.187 123.777 120.500 0.150 0.000 2.215 24 R HA 0.206 4.542 4.340 -0.008 0.000 0.336 24 R C -0.522 175.795 176.300 0.028 0.000 0.996 24 R CA -0.707 55.446 56.100 0.088 0.000 0.847 24 R CB 0.491 30.853 30.300 0.103 0.000 1.127 24 R HN 0.470 nan 8.270 nan 0.000 0.465 25 K N 2.471 122.862 120.400 -0.015 0.000 2.378 25 K HA 0.144 4.459 4.320 -0.008 0.000 0.288 25 K C 0.300 176.752 176.600 -0.246 0.000 1.057 25 K CA -0.028 56.201 56.287 -0.095 0.000 0.971 25 K CB 1.297 33.771 32.500 -0.044 0.000 0.975 25 K HN 0.675 nan 8.250 nan 0.000 0.475 26 G N 1.237 109.658 108.800 -0.632 0.000 2.820 26 G HA2 0.069 4.025 3.960 -0.008 0.000 0.291 26 G HA3 0.069 4.025 3.960 -0.008 0.000 0.291 26 G C -1.064 173.374 174.900 -0.770 0.000 1.323 26 G CA -0.469 44.002 45.100 -1.048 0.000 1.055 26 G HN 0.531 nan 8.290 nan 0.000 0.520 27 D N -0.510 119.598 120.400 -0.486 0.000 2.453 27 D HA 0.433 5.069 4.640 -0.008 0.000 0.223 27 D C 1.162 177.423 176.300 -0.065 0.000 1.183 27 D CA 0.851 54.766 54.000 -0.143 0.000 0.933 27 D CB -0.141 40.663 40.800 0.006 0.000 1.038 27 D HN 0.977 nan 8.370 nan 0.000 0.513 28 G N 2.940 111.638 108.800 -0.170 0.000 2.163 28 G HA2 -0.149 3.806 3.960 -0.008 0.000 0.213 28 G HA3 -0.149 3.806 3.960 -0.008 0.000 0.213 28 G C 0.058 174.539 174.900 -0.697 0.000 0.991 28 G CA 0.156 45.018 45.100 -0.396 0.000 0.653 28 G HN 0.638 nan 8.290 nan 0.000 0.518 29 F N -1.831 117.855 119.950 -0.440 0.000 2.773 29 F HA 0.803 5.325 4.527 -0.008 0.000 0.314 29 F C -1.396 174.444 175.800 0.067 0.000 1.160 29 F CA -2.109 55.726 58.000 -0.275 0.000 0.920 29 F CB 0.838 39.707 39.000 -0.219 0.000 1.323 29 F HN 0.017 nan 8.300 nan 0.000 0.457 30 I N 1.829 122.549 120.570 0.249 0.000 2.468 30 I HA 0.313 4.479 4.170 -0.008 0.000 0.284 30 I C -0.785 175.457 176.117 0.207 0.000 1.038 30 I CA -0.568 60.821 61.300 0.148 0.000 1.083 30 I CB 1.234 39.302 38.000 0.113 0.000 1.223 30 I HN 0.798 nan 8.210 nan 0.000 0.443 31 E N 4.977 125.329 120.200 0.254 0.000 2.194 31 E HA 0.397 4.742 4.350 -0.008 0.000 0.284 31 E C -0.995 175.702 176.600 0.163 0.000 1.035 31 E CA -0.106 56.422 56.400 0.213 0.000 0.836 31 E CB 0.845 30.713 29.700 0.280 0.000 1.070 31 E HN 0.626 nan 8.360 nan 0.000 0.401 32 C N 3.429 122.809 119.300 0.134 0.000 2.505 32 C HA 0.777 5.232 4.460 -0.008 0.000 0.358 32 C C 0.981 176.045 174.990 0.123 0.000 1.226 32 C CA -0.552 58.572 59.018 0.178 0.000 1.900 32 C CB 1.134 28.964 27.740 0.150 0.000 2.306 32 C HN 0.938 nan 8.230 nan 0.000 0.512 33 G N 0.172 109.038 108.800 0.111 0.000 2.636 33 G HA2 0.303 4.259 3.960 -0.008 0.000 0.246 33 G HA3 0.303 4.259 3.960 -0.008 0.000 0.246 33 G C 0.272 175.213 174.900 0.069 0.000 1.216 33 G CA 0.271 45.413 45.100 0.068 0.000 0.854 33 G HN 1.112 nan 8.290 nan 0.000 0.572 34 N N -0.913 117.820 118.700 0.055 0.000 2.780 34 N HA -0.202 4.533 4.740 -0.008 0.000 0.248 34 N C 1.138 176.685 175.510 0.061 0.000 1.102 34 N CA 0.915 53.997 53.050 0.054 0.000 0.697 34 N CB -1.127 37.394 38.487 0.057 0.000 1.028 34 N HN 1.958 nan 8.380 nan 0.000 0.554 35 G N -0.097 108.738 108.800 0.058 0.000 2.283 35 G HA2 -0.312 3.643 3.960 -0.008 0.000 0.280 35 G HA3 -0.312 3.643 3.960 -0.008 0.000 0.280 35 G C -0.367 174.573 174.900 0.067 0.000 1.029 35 G CA 0.681 45.814 45.100 0.054 0.000 0.840 35 G HN 0.519 nan 8.290 nan 0.000 0.505 36 Q N -0.491 119.360 119.800 0.086 0.000 2.325 36 Q HA 0.616 4.951 4.340 -0.008 0.000 0.262 36 Q C -0.177 175.875 176.000 0.086 0.000 0.968 36 Q CA -0.501 55.381 55.803 0.132 0.000 0.877 36 Q CB 2.417 31.244 28.738 0.147 0.000 1.253 36 Q HN 0.258 nan 8.270 nan 0.000 0.448 37 V N 2.622 122.578 119.914 0.070 0.000 2.588 37 V HA 0.483 4.598 4.120 -0.008 0.000 0.304 37 V C -0.319 175.793 176.094 0.030 0.000 1.042 37 V CA -0.829 61.436 62.300 -0.059 0.000 0.877 37 V CB 2.280 33.877 31.823 -0.377 0.000 0.996 37 V HN 0.479 nan 8.190 nan 0.000 0.425 38 V N 3.630 123.570 119.914 0.043 0.000 2.409 38 V HA 0.657 4.772 4.120 -0.008 0.000 0.291 38 V C 0.164 176.362 176.094 0.172 0.000 1.020 38 V CA -0.108 62.272 62.300 0.134 0.000 0.848 38 V CB 1.517 33.395 31.823 0.090 0.000 0.990 38 V HN 0.973 nan 8.190 nan 0.000 0.430 39 T N 3.870 118.513 114.554 0.148 0.000 2.676 39 T HA 0.863 5.209 4.350 -0.008 0.000 0.269 39 T C -1.957 172.911 174.700 0.281 0.000 0.952 39 T CA -0.476 61.643 62.100 0.033 0.000 1.040 39 T CB 1.744 70.543 68.868 -0.115 0.000 1.352 39 T HN 0.994 nan 8.240 nan 0.000 0.554 40 W N -0.459 120.880 121.300 0.065 0.000 3.499 40 W HA 0.595 5.250 4.660 -0.008 0.000 0.288 40 W C -1.557 174.978 176.519 0.027 0.000 1.258 40 W CA -1.310 56.054 57.345 0.032 0.000 1.203 40 W CB -0.356 29.120 29.460 0.026 0.000 1.325 40 W HN 0.690 nan 8.180 nan 0.000 0.564 41 C N 2.252 121.704 119.300 0.254 0.000 2.500 41 C HA 0.568 5.023 4.460 -0.008 0.000 0.367 41 C C 0.945 176.099 174.990 0.275 0.000 1.283 41 C CA -0.504 58.614 59.018 0.167 0.000 2.456 41 C CB 0.397 28.171 27.740 0.056 0.000 2.457 41 C HN 0.585 nan 8.230 nan 0.000 0.632 42 I N 2.630 123.319 120.570 0.199 0.000 2.517 42 I HA 0.418 4.583 4.170 -0.008 0.000 0.289 42 I C 1.087 177.275 176.117 0.118 0.000 1.149 42 I CA 0.687 62.101 61.300 0.190 0.000 1.189 42 I CB -0.959 37.150 38.000 0.182 0.000 1.641 42 I HN 1.102 nan 8.210 nan 0.000 0.560 43 G N 2.527 111.376 108.800 0.082 0.000 2.525 43 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.248 43 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.248 43 G C -0.091 174.793 174.900 -0.028 0.000 1.238 43 G CA -0.632 44.486 45.100 0.031 0.000 0.926 43 G HN 0.498 nan 8.290 nan 0.000 0.574 44 H N 0.706 119.813 119.070 0.061 0.000 2.886 44 H HA 0.307 4.859 4.556 -0.008 0.000 0.329 44 H C 1.433 176.776 175.328 0.025 0.000 1.044 44 H CA 0.799 56.870 56.048 0.039 0.000 1.456 44 H CB 0.866 30.651 29.762 0.039 0.000 1.464 44 H HN 0.366 nan 8.280 nan 0.000 0.573 45 L N 3.433 124.714 121.223 0.096 0.000 2.513 45 L HA 0.173 4.509 4.340 -0.008 0.000 0.222 45 L C 0.369 177.233 176.870 -0.010 0.000 1.096 45 L CA 0.488 55.351 54.840 0.037 0.000 0.857 45 L CB 0.345 42.406 42.059 0.003 0.000 1.026 45 L HN 0.263 nan 8.230 nan 0.000 0.469 46 L N -0.233 120.991 121.223 0.001 0.000 2.323 46 L HA 0.442 4.778 4.340 -0.008 0.000 0.265 46 L C -0.500 176.355 176.870 -0.025 0.000 1.012 46 L CA -0.536 54.246 54.840 -0.096 0.000 0.820 46 L CB 2.162 44.095 42.059 -0.210 0.000 1.334 46 L HN 0.022 nan 8.230 nan 0.000 0.427 47 E N 0.618 120.790 120.200 -0.046 0.000 2.393 47 E HA 0.406 4.752 4.350 -0.008 0.000 0.273 47 E C -1.397 175.212 176.600 0.016 0.000 0.918 47 E CA -1.113 55.278 56.400 -0.014 0.000 0.773 47 E CB 1.829 31.548 29.700 0.032 0.000 1.275 47 E HN 0.360 nan 8.360 nan 0.000 0.451 48 Q N 0.754 120.583 119.800 0.048 0.000 2.300 48 Q HA 0.283 4.619 4.340 -0.008 0.000 0.280 48 Q C -0.471 175.618 176.000 0.148 0.000 1.033 48 Q CA 0.227 56.069 55.803 0.065 0.000 0.903 48 Q CB 0.903 29.655 28.738 0.025 0.000 1.195 48 Q HN 0.590 nan 8.270 nan 0.000 0.386 49 A N 3.740 126.627 122.820 0.111 0.000 2.386 49 A HA 0.122 4.437 4.320 -0.008 0.000 0.248 49 A C -0.184 177.617 177.584 0.361 0.000 1.082 49 A CA -0.267 51.847 52.037 0.128 0.000 0.789 49 A CB 0.424 19.375 19.000 -0.081 0.000 1.025 49 A HN 0.807 nan 8.150 nan 0.000 0.490 50 Q N 0.877 120.881 119.800 0.340 0.000 2.443 50 Q HA 0.132 4.468 4.340 -0.008 0.000 0.232 50 Q C -1.542 174.788 176.000 0.551 0.000 1.026 50 Q CA -1.501 54.581 55.803 0.464 0.000 0.924 50 Q CB 0.223 29.138 28.738 0.294 0.000 1.256 50 Q HN 0.483 nan 8.270 nan 0.000 0.519 51 P HA -0.222 nan 4.420 nan 0.000 0.216 51 P C 0.352 178.012 177.300 0.601 0.000 1.150 51 P CA 1.637 65.098 63.100 0.601 0.000 0.843 51 P CB 0.052 31.895 31.700 0.237 0.000 0.787 52 D N -0.753 119.880 120.400 0.389 0.000 2.378 52 D HA -0.084 4.551 4.640 -0.008 0.000 0.222 52 D C 1.580 177.965 176.300 0.142 0.000 0.980 52 D CA 1.023 55.183 54.000 0.266 0.000 0.907 52 D CB -0.991 39.927 40.800 0.196 0.000 0.899 52 D HN 0.129 nan 8.370 nan 0.000 0.527 53 A N -0.440 122.433 122.820 0.089 0.000 2.014 53 A HA -0.048 4.267 4.320 -0.008 0.000 0.218 53 A C 1.647 179.085 177.584 -0.243 0.000 1.163 53 A CA 0.622 52.581 52.037 -0.131 0.000 0.652 53 A CB -0.785 18.052 19.000 -0.272 0.000 0.808 53 A HN 0.314 nan 8.150 nan 0.000 0.449 54 Y N -0.810 119.554 120.300 0.106 0.000 2.314 54 Y HA 0.129 4.674 4.550 -0.008 0.000 0.294 54 Y C 0.537 176.425 175.900 -0.021 0.000 1.119 54 Y CA 0.923 59.066 58.100 0.071 0.000 1.179 54 Y CB 0.520 39.071 38.460 0.151 0.000 1.025 54 Y HN 0.231 nan 8.280 nan 0.000 0.541 55 D N -1.209 119.198 120.400 0.012 0.000 2.738 55 D HA 0.071 4.706 4.640 -0.008 0.000 0.218 55 D C 0.482 176.640 176.300 -0.236 0.000 1.345 55 D CA 0.283 54.102 54.000 -0.301 0.000 0.943 55 D CB 1.431 41.719 40.800 -0.852 0.000 1.514 55 D HN 0.071 nan 8.370 nan 0.000 0.585 56 S N 3.410 119.041 115.700 -0.114 0.000 2.420 56 S HA -0.215 4.250 4.470 -0.008 0.000 0.237 56 S C 1.602 176.187 174.600 -0.024 0.000 1.023 56 S CA 0.744 58.925 58.200 -0.033 0.000 0.991 56 S CB -0.141 63.047 63.200 -0.019 0.000 0.792 56 S HN 0.549 nan 8.310 nan 0.000 0.488 57 R N 0.024 120.453 120.500 -0.118 0.000 2.193 57 R HA 0.019 4.354 4.340 -0.008 0.000 0.229 57 R C 1.650 178.007 176.300 0.095 0.000 1.110 57 R CA 1.471 57.540 56.100 -0.050 0.000 0.988 57 R CB -0.510 29.723 30.300 -0.113 0.000 0.871 57 R HN 0.639 nan 8.270 nan 0.000 0.458 58 Y N -0.106 120.249 120.300 0.092 0.000 2.571 58 Y HA -0.074 4.472 4.550 -0.008 0.000 0.294 58 Y C 2.368 178.357 175.900 0.148 0.000 1.141 58 Y CA -0.235 57.925 58.100 0.101 0.000 1.308 58 Y CB 0.005 38.530 38.460 0.107 0.000 1.002 58 Y HN 0.163 nan 8.280 nan 0.000 0.551 59 A N 0.714 123.706 122.820 0.286 0.000 2.070 59 A HA -0.174 4.141 4.320 -0.008 0.000 0.220 59 A C 1.348 179.121 177.584 0.315 0.000 1.159 59 A CA 0.572 52.771 52.037 0.270 0.000 0.656 59 A CB -0.424 18.676 19.000 0.166 0.000 0.800 59 A HN 0.223 nan 8.150 nan 0.000 0.453 60 R N 0.081 120.745 120.500 0.273 0.000 2.210 60 R HA 0.219 4.555 4.340 -0.008 0.000 0.338 60 R C -1.555 174.964 176.300 0.364 0.000 1.062 60 R CA -0.854 55.398 56.100 0.252 0.000 0.902 60 R CB -0.395 30.004 30.300 0.164 0.000 1.050 60 R HN 0.329 nan 8.270 nan 0.000 0.461 61 W N 5.382 126.704 121.300 0.036 0.000 2.419 61 W HA 0.205 4.861 4.660 -0.008 0.000 0.312 61 W C -0.066 176.456 176.519 0.006 0.000 1.323 61 W CA -0.193 57.159 57.345 0.012 0.000 1.293 61 W CB -0.107 29.349 29.460 -0.007 0.000 1.324 61 W HN 0.738 nan 8.180 nan 0.000 0.512 62 N N 0.756 119.551 118.700 0.158 0.000 2.494 62 N HA 0.347 5.083 4.740 -0.008 0.000 0.270 62 N C -0.413 175.107 175.510 0.017 0.000 1.285 62 N CA -0.742 52.363 53.050 0.092 0.000 0.812 62 N CB 0.828 39.369 38.487 0.090 0.000 1.557 62 N HN 0.003 nan 8.380 nan 0.000 0.487 63 L N 0.460 121.687 121.223 0.006 0.000 2.156 63 L HA 0.257 4.592 4.340 -0.008 0.000 0.208 63 L C 2.357 179.216 176.870 -0.018 0.000 1.095 63 L CA 1.872 56.694 54.840 -0.028 0.000 0.770 63 L CB -1.518 40.524 42.059 -0.028 0.000 0.914 63 L HN 0.922 nan 8.230 nan 0.000 0.439 64 A N -0.723 122.102 122.820 0.009 0.000 1.978 64 A HA -0.204 4.112 4.320 -0.008 0.000 0.220 64 A C 1.904 179.504 177.584 0.027 0.000 1.170 64 A CA 1.871 53.921 52.037 0.022 0.000 0.636 64 A CB -0.470 18.552 19.000 0.036 0.000 0.810 64 A HN 0.403 nan 8.150 nan 0.000 0.448 65 D N -0.422 119.992 120.400 0.024 0.000 2.347 65 D HA 0.105 4.741 4.640 -0.008 0.000 0.213 65 D C 0.495 176.743 176.300 -0.087 0.000 0.985 65 D CA 0.228 54.239 54.000 0.017 0.000 0.879 65 D CB -0.068 40.769 40.800 0.063 0.000 0.919 65 D HN 0.401 nan 8.370 nan 0.000 0.526 66 L N 1.990 123.156 121.223 -0.096 0.000 2.397 66 L HA 0.266 4.602 4.340 -0.008 0.000 0.271 66 L C -2.178 174.666 176.870 -0.043 0.000 1.148 66 L CA -1.717 53.045 54.840 -0.130 0.000 0.825 66 L CB 0.343 42.312 42.059 -0.149 0.000 1.117 66 L HN -0.275 nan 8.230 nan 0.000 0.456 67 P HA 0.312 nan 4.420 nan 0.000 0.282 67 P C -0.630 176.539 177.300 -0.218 0.000 1.249 67 P CA -0.397 62.587 63.100 -0.194 0.000 0.806 67 P CB 0.865 32.392 31.700 -0.288 0.000 0.984 68 I N 2.266 122.657 120.570 -0.299 0.000 2.322 68 I HA 0.151 4.317 4.170 -0.008 0.000 0.292 68 I C -0.333 175.645 176.117 -0.231 0.000 1.060 68 I CA -0.260 60.822 61.300 -0.362 0.000 1.309 68 I CB 0.552 38.227 38.000 -0.541 0.000 1.415 68 I HN -0.030 nan 8.210 nan 0.000 0.492 69 V N 8.304 128.079 119.914 -0.232 0.000 2.357 69 V HA 0.296 4.411 4.120 -0.008 0.000 0.281 69 V C -2.138 173.714 176.094 -0.403 0.000 1.015 69 V CA -1.678 60.474 62.300 -0.247 0.000 0.827 69 V CB 1.074 32.800 31.823 -0.162 0.000 1.018 69 V HN 0.594 nan 8.190 nan 0.000 0.432 70 P HA 0.179 nan 4.420 nan 0.000 0.265 70 P C 0.768 177.702 177.300 -0.610 0.000 1.193 70 P CA 0.121 62.568 63.100 -1.087 0.000 0.765 70 P CB 1.113 31.496 31.700 -2.194 0.000 0.823 71 E N 1.179 121.196 120.200 -0.305 0.000 2.060 71 E HA -0.060 4.285 4.350 -0.008 0.000 0.189 71 E C 0.271 176.849 176.600 -0.036 0.000 0.974 71 E CA 0.918 57.261 56.400 -0.095 0.000 0.808 71 E CB 0.205 29.892 29.700 -0.020 0.000 0.768 71 E HN 0.144 nan 8.360 nan 0.000 0.453 72 K N 0.428 120.804 120.400 -0.040 0.000 2.521 72 K HA 0.145 4.461 4.320 -0.008 0.000 0.248 72 K C -1.720 174.965 176.600 0.141 0.000 0.978 72 K CA -0.366 55.974 56.287 0.088 0.000 0.947 72 K CB 0.219 32.777 32.500 0.096 0.000 1.165 72 K HN -0.090 nan 8.250 nan 0.000 0.445 73 W N 2.730 124.095 121.300 0.108 0.000 2.170 73 W HA 0.145 4.800 4.660 -0.008 0.000 0.342 73 W C 0.488 177.088 176.519 0.134 0.000 1.294 73 W CA 0.128 57.559 57.345 0.144 0.000 1.246 73 W CB 0.472 29.933 29.460 0.002 0.000 1.156 73 W HN 0.340 nan 8.180 nan 0.000 0.572 74 Q N 2.424 122.421 119.800 0.329 0.000 2.365 74 Q HA 0.657 4.993 4.340 -0.008 0.000 0.269 74 Q C -0.781 175.289 176.000 0.116 0.000 1.061 74 Q CA -1.083 54.784 55.803 0.107 0.000 0.816 74 Q CB 2.311 30.944 28.738 -0.176 0.000 1.325 74 Q HN 0.353 nan 8.270 nan 0.000 0.446 75 L N 1.206 122.505 121.223 0.126 0.000 2.322 75 L HA 0.551 4.886 4.340 -0.008 0.000 0.269 75 L C -0.500 176.381 176.870 0.018 0.000 1.012 75 L CA -0.793 54.080 54.840 0.055 0.000 0.815 75 L CB 2.010 44.081 42.059 0.021 0.000 1.295 75 L HN 0.523 nan 8.230 nan 0.000 0.438 76 Q N 1.910 121.671 119.800 -0.066 0.000 2.359 76 Q HA 0.395 4.730 4.340 -0.008 0.000 0.274 76 Q C -2.558 173.355 176.000 -0.144 0.000 1.074 76 Q CA -1.891 53.874 55.803 -0.063 0.000 0.810 76 Q CB 3.044 31.785 28.738 0.006 0.000 1.342 76 Q HN 0.283 nan 8.270 nan 0.000 0.427 77 P HA -0.009 nan 4.420 nan 0.000 0.268 77 P C -0.823 176.451 177.300 -0.044 0.000 1.205 77 P CA -0.072 62.947 63.100 -0.135 0.000 0.771 77 P CB 0.657 32.317 31.700 -0.067 0.000 0.858 78 R N 5.665 126.150 120.500 -0.025 0.000 2.351 78 R HA 0.086 4.422 4.340 -0.008 0.000 0.318 78 R C -1.068 175.244 176.300 0.021 0.000 1.055 78 R CA -1.291 54.819 56.100 0.016 0.000 0.968 78 R CB 0.082 30.405 30.300 0.039 0.000 0.974 78 R HN 0.356 nan 8.270 nan 0.000 0.439 79 P HA -0.253 nan 4.420 nan 0.000 0.216 79 P C 0.708 178.026 177.300 0.029 0.000 1.154 79 P CA 1.721 64.837 63.100 0.028 0.000 0.865 79 P CB 0.063 31.781 31.700 0.031 0.000 0.789 80 S N -0.720 115.001 115.700 0.034 0.000 2.507 80 S HA -0.018 4.448 4.470 -0.008 0.000 0.235 80 S C 1.460 176.083 174.600 0.040 0.000 0.988 80 S CA 0.949 59.171 58.200 0.037 0.000 0.944 80 S CB -1.198 62.027 63.200 0.041 0.000 0.762 80 S HN 0.201 nan 8.310 nan 0.000 0.526 81 V N -1.000 118.937 119.914 0.038 0.000 3.017 81 V HA 0.367 4.482 4.120 -0.008 0.000 0.354 81 V C 1.471 177.580 176.094 0.024 0.000 1.389 81 V CA 0.083 62.407 62.300 0.039 0.000 1.163 81 V CB -0.897 30.958 31.823 0.055 0.000 1.178 81 V HN 0.452 nan 8.190 nan 0.000 0.547 82 T N -1.674 112.891 114.554 0.019 0.000 2.833 82 T HA -0.156 4.189 4.350 -0.008 0.000 0.269 82 T C 1.639 176.344 174.700 0.008 0.000 1.054 82 T CA 1.740 63.849 62.100 0.014 0.000 1.135 82 T CB -0.420 68.460 68.868 0.019 0.000 0.869 82 T HN 0.563 nan 8.240 nan 0.000 0.466 83 K N 0.639 121.044 120.400 0.008 0.000 2.057 83 K HA -0.127 4.188 4.320 -0.008 0.000 0.207 83 K C 2.606 179.197 176.600 -0.016 0.000 1.049 83 K CA 1.554 57.840 56.287 -0.000 0.000 0.931 83 K CB -0.229 32.276 32.500 0.009 0.000 0.714 83 K HN 0.274 nan 8.250 nan 0.000 0.440 84 Q N 1.192 120.983 119.800 -0.016 0.000 2.119 84 Q HA -0.104 4.232 4.340 -0.008 0.000 0.201 84 Q C 1.876 177.845 176.000 -0.052 0.000 0.972 84 Q CA 1.027 56.798 55.803 -0.054 0.000 0.847 84 Q CB -0.176 28.538 28.738 -0.041 0.000 0.903 84 Q HN 0.211 nan 8.270 nan 0.000 0.433 85 L N 0.415 121.624 121.223 -0.023 0.000 2.131 85 L HA -0.112 4.224 4.340 -0.008 0.000 0.210 85 L C 1.397 178.253 176.870 -0.023 0.000 1.092 85 L CA 1.765 56.597 54.840 -0.012 0.000 0.759 85 L CB -0.607 41.456 42.059 0.006 0.000 0.903 85 L HN 0.218 nan 8.230 nan 0.000 0.435 86 N N -0.887 117.793 118.700 -0.034 0.000 2.270 86 N HA -0.081 4.655 4.740 -0.008 0.000 0.181 86 N C 1.859 177.295 175.510 -0.124 0.000 1.016 86 N CA 1.404 54.415 53.050 -0.065 0.000 0.870 86 N CB -0.175 38.282 38.487 -0.050 0.000 0.979 86 N HN 0.273 nan 8.380 nan 0.000 0.431 87 V N 1.761 121.615 119.914 -0.101 0.000 2.358 87 V HA -0.130 3.986 4.120 -0.008 0.000 0.246 87 V C 2.222 178.260 176.094 -0.092 0.000 1.047 87 V CA 1.093 63.321 62.300 -0.119 0.000 1.035 87 V CB -0.293 31.518 31.823 -0.019 0.000 0.658 87 V HN 0.228 nan 8.190 nan 0.000 0.452 88 I N -0.168 120.373 120.570 -0.048 0.000 2.315 88 I HA -0.228 3.937 4.170 -0.008 0.000 0.248 88 I C 2.540 178.605 176.117 -0.088 0.000 1.117 88 I CA 1.534 62.828 61.300 -0.008 0.000 1.404 88 I CB -0.408 37.579 38.000 -0.021 0.000 1.071 88 I HN 0.293 nan 8.210 nan 0.000 0.419 89 K N 1.831 122.138 120.400 -0.156 0.000 2.057 89 K HA -0.229 4.086 4.320 -0.008 0.000 0.207 89 K C 2.381 178.649 176.600 -0.553 0.000 1.049 89 K CA 1.665 57.781 56.287 -0.285 0.000 0.931 89 K CB -0.082 32.303 32.500 -0.191 0.000 0.714 89 K HN 0.295 nan 8.250 nan 0.000 0.440 90 R N -0.449 119.770 120.500 -0.469 0.000 2.075 90 R HA -0.106 4.229 4.340 -0.008 0.000 0.232 90 R C 1.929 177.930 176.300 -0.497 0.000 1.126 90 R CA 1.737 57.510 56.100 -0.544 0.000 0.963 90 R CB -0.712 29.227 30.300 -0.601 0.000 0.858 90 R HN 0.170 nan 8.270 nan 0.000 0.435 91 F N 0.579 120.372 119.950 -0.261 0.000 2.325 91 F HA -0.022 4.501 4.527 -0.008 0.000 0.299 91 F C 1.925 177.637 175.800 -0.146 0.000 1.090 91 F CA 0.093 57.971 58.000 -0.204 0.000 1.392 91 F CB -0.026 38.846 39.000 -0.213 0.000 1.053 91 F HN -0.013 nan 8.300 nan 0.000 0.521 92 L N -0.289 120.920 121.223 -0.024 0.000 2.083 92 L HA -0.234 4.101 4.340 -0.008 0.000 0.209 92 L C 2.246 179.177 176.870 0.102 0.000 1.083 92 L CA 1.973 56.819 54.840 0.010 0.000 0.752 92 L CB -0.946 41.099 42.059 -0.023 0.000 0.899 92 L HN 0.219 nan 8.230 nan 0.000 0.433 93 H N -2.013 117.051 119.070 -0.010 0.000 2.395 93 H HA -0.104 4.448 4.556 -0.008 0.000 0.299 93 H C 1.856 177.178 175.328 -0.011 0.000 1.070 93 H CA 0.918 56.954 56.048 -0.021 0.000 1.356 93 H CB 0.321 30.056 29.762 -0.044 0.000 1.401 93 H HN 0.410 nan 8.280 nan 0.000 0.524 94 E N 1.451 121.718 120.200 0.112 0.000 2.285 94 E HA 0.048 4.393 4.350 -0.008 0.000 0.194 94 E C 0.563 177.211 176.600 0.079 0.000 0.997 94 E CA 0.009 56.458 56.400 0.081 0.000 0.845 94 E CB 0.247 29.993 29.700 0.076 0.000 0.782 94 E HN 0.339 nan 8.360 nan 0.000 0.491 95 A N 0.343 123.211 122.820 0.081 0.000 2.386 95 A HA 0.155 4.470 4.320 -0.008 0.000 0.248 95 A C 0.832 178.433 177.584 0.028 0.000 1.082 95 A CA 0.312 52.377 52.037 0.047 0.000 0.789 95 A CB 1.193 20.212 19.000 0.031 0.000 1.025 95 A HN 0.167 nan 8.150 nan 0.000 0.490 96 S N 0.374 116.080 115.700 0.010 0.000 2.539 96 S HA 0.195 4.660 4.470 -0.008 0.000 0.226 96 S C 0.322 174.915 174.600 -0.012 0.000 1.054 96 S CA 0.382 58.585 58.200 0.004 0.000 0.910 96 S CB -0.067 63.136 63.200 0.006 0.000 0.818 96 S HN 0.764 nan 8.310 nan 0.000 0.490 97 E N 0.456 120.637 120.200 -0.032 0.000 2.292 97 E HA 0.543 4.888 4.350 -0.008 0.000 0.272 97 E C -1.529 175.009 176.600 -0.102 0.000 0.881 97 E CA -0.421 55.942 56.400 -0.062 0.000 0.754 97 E CB 2.378 32.034 29.700 -0.074 0.000 1.201 97 E HN 0.272 nan 8.360 nan 0.000 0.425 98 I N 2.087 122.592 120.570 -0.108 0.000 2.465 98 I HA 0.408 4.573 4.170 -0.008 0.000 0.291 98 I C -0.903 175.105 176.117 -0.182 0.000 1.014 98 I CA -1.184 60.036 61.300 -0.133 0.000 1.093 98 I CB 1.928 39.890 38.000 -0.063 0.000 1.267 98 I HN 0.195 nan 8.210 nan 0.000 0.431 99 V N 4.682 124.426 119.914 -0.283 0.000 2.378 99 V HA 0.233 4.349 4.120 -0.008 0.000 0.288 99 V C -0.148 175.897 176.094 -0.082 0.000 1.016 99 V CA -0.702 61.431 62.300 -0.280 0.000 0.840 99 V CB 1.326 32.731 31.823 -0.697 0.000 0.994 99 V HN 0.609 nan 8.190 nan 0.000 0.431 100 H N 4.938 123.935 119.070 -0.122 0.000 2.864 100 H HA 0.483 5.034 4.556 -0.008 0.000 0.281 100 H C 0.239 175.521 175.328 -0.076 0.000 1.093 100 H CA -0.122 55.873 56.048 -0.089 0.000 1.453 100 H CB 1.364 31.055 29.762 -0.119 0.000 1.462 100 H HN 0.714 nan 8.280 nan 0.000 0.480 101 A N 4.959 127.925 122.820 0.243 0.000 2.911 101 A HA 0.383 4.698 4.320 -0.008 0.000 0.304 101 A C 1.088 178.765 177.584 0.155 0.000 1.144 101 A CA -0.050 52.105 52.037 0.196 0.000 0.988 101 A CB -0.287 18.833 19.000 0.201 0.000 1.141 101 A HN 0.753 nan 8.150 nan 0.000 0.552 102 G N -0.420 108.541 108.800 0.269 0.000 2.572 102 G HA2 0.406 4.361 3.960 -0.008 0.000 0.261 102 G HA3 0.406 4.361 3.960 -0.008 0.000 0.261 102 G C -0.567 174.361 174.900 0.047 0.000 1.197 102 G CA -0.360 44.828 45.100 0.147 0.000 0.870 102 G HN 0.315 nan 8.290 nan 0.000 0.548 103 D N 0.563 120.954 120.400 -0.016 0.000 2.478 103 D HA 0.082 4.717 4.640 -0.008 0.000 0.234 103 D C -1.502 174.733 176.300 -0.108 0.000 1.154 103 D CA -0.551 53.389 54.000 -0.100 0.000 0.874 103 D CB 0.999 41.727 40.800 -0.121 0.000 1.198 103 D HN 0.123 nan 8.370 nan 0.000 0.455 104 P HA 0.043 nan 4.420 nan 0.000 0.238 104 P C -0.988 176.264 177.300 -0.080 0.000 1.714 104 P CA -0.065 62.962 63.100 -0.121 0.000 0.908 104 P CB -0.120 31.512 31.700 -0.113 0.000 1.893 105 D N -2.031 118.337 120.400 -0.053 0.000 2.744 105 D HA 0.216 4.851 4.640 -0.008 0.000 0.304 105 D C 1.224 177.539 176.300 0.024 0.000 1.179 105 D CA -1.058 52.937 54.000 -0.007 0.000 1.024 105 D CB 0.771 41.570 40.800 -0.003 0.000 1.453 105 D HN -0.237 nan 8.370 nan 0.000 0.529 106 R N -0.561 119.965 120.500 0.042 0.000 2.080 106 R HA -0.184 4.151 4.340 -0.008 0.000 0.236 106 R C 1.614 177.958 176.300 0.073 0.000 1.137 106 R CA 1.903 58.037 56.100 0.056 0.000 0.943 106 R CB -0.190 30.141 30.300 0.052 0.000 0.846 106 R HN 0.528 nan 8.270 nan 0.000 0.431 107 E N -0.695 119.556 120.200 0.084 0.000 2.106 107 E HA -0.067 4.278 4.350 -0.008 0.000 0.192 107 E C 1.722 178.358 176.600 0.059 0.000 0.984 107 E CA 1.528 57.993 56.400 0.109 0.000 0.806 107 E CB -0.431 29.350 29.700 0.134 0.000 0.750 107 E HN 0.523 nan 8.360 nan 0.000 0.458 108 G N -0.032 108.793 108.800 0.042 0.000 2.422 108 G HA2 -0.321 3.634 3.960 -0.008 0.000 0.218 108 G HA3 -0.321 3.634 3.960 -0.008 0.000 0.218 108 G C 1.600 176.572 174.900 0.119 0.000 1.146 108 G CA 0.906 46.028 45.100 0.037 0.000 0.769 108 G HN 0.263 nan 8.290 nan 0.000 0.547 109 Q N -0.094 119.760 119.800 0.091 0.000 2.020 109 Q HA -0.035 4.300 4.340 -0.008 0.000 0.202 109 Q C 2.362 178.503 176.000 0.235 0.000 0.982 109 Q CA 1.260 57.133 55.803 0.116 0.000 0.838 109 Q CB -0.583 28.180 28.738 0.041 0.000 0.899 109 Q HN 0.369 nan 8.270 nan 0.000 0.423 110 L N -0.058 121.250 121.223 0.142 0.000 2.056 110 L HA -0.047 4.289 4.340 -0.008 0.000 0.207 110 L C 2.194 179.130 176.870 0.111 0.000 1.078 110 L CA 1.576 56.498 54.840 0.137 0.000 0.749 110 L CB -0.822 41.329 42.059 0.152 0.000 0.901 110 L HN 0.493 nan 8.230 nan 0.000 0.433 111 L N -1.501 119.735 121.223 0.022 0.000 2.021 111 L HA -0.256 4.079 4.340 -0.008 0.000 0.215 111 L C 2.197 179.014 176.870 -0.089 0.000 1.074 111 L CA 2.047 56.800 54.840 -0.145 0.000 0.760 111 L CB -0.264 41.612 42.059 -0.304 0.000 0.889 111 L HN 0.149 nan 8.230 nan 0.000 0.433 112 V N -0.527 119.300 119.914 -0.145 0.000 2.446 112 V HA -0.187 3.928 4.120 -0.008 0.000 0.244 112 V C 2.138 178.135 176.094 -0.161 0.000 1.039 112 V CA 1.627 63.744 62.300 -0.306 0.000 1.045 112 V CB -0.644 30.621 31.823 -0.930 0.000 0.681 112 V HN 0.434 nan 8.190 nan 0.000 0.459 113 D N 0.695 121.092 120.400 -0.006 0.000 2.123 113 D HA -0.212 4.424 4.640 -0.008 0.000 0.196 113 D C 2.228 178.565 176.300 0.061 0.000 0.992 113 D CA 1.747 55.795 54.000 0.080 0.000 0.833 113 D CB -0.211 40.674 40.800 0.142 0.000 0.954 113 D HN 0.782 nan 8.370 nan 0.000 0.455 114 E N 0.408 120.647 120.200 0.066 0.000 2.153 114 E HA -0.117 4.229 4.350 -0.008 0.000 0.194 114 E C 2.048 178.706 176.600 0.098 0.000 0.988 114 E CA 0.855 57.305 56.400 0.083 0.000 0.811 114 E CB -0.299 29.455 29.700 0.091 0.000 0.746 114 E HN 0.071 nan 8.360 nan 0.000 0.466 115 V N 1.650 121.598 119.914 0.058 0.000 2.358 115 V HA -0.212 3.903 4.120 -0.008 0.000 0.246 115 V C 2.444 178.596 176.094 0.098 0.000 1.047 115 V CA 1.403 63.746 62.300 0.073 0.000 1.035 115 V CB -0.411 31.419 31.823 0.013 0.000 0.658 115 V HN 0.301 nan 8.190 nan 0.000 0.452 116 L N -0.163 121.091 121.223 0.053 0.000 2.083 116 L HA -0.173 4.163 4.340 -0.008 0.000 0.209 116 L C 2.282 179.194 176.870 0.070 0.000 1.083 116 L CA 1.496 56.366 54.840 0.050 0.000 0.752 116 L CB -0.707 41.370 42.059 0.030 0.000 0.899 116 L HN 0.356 nan 8.230 nan 0.000 0.433 117 D N -1.018 119.434 120.400 0.085 0.000 2.123 117 D HA -0.203 4.432 4.640 -0.008 0.000 0.200 117 D C 1.910 178.270 176.300 0.100 0.000 0.976 117 D CA 1.062 55.111 54.000 0.080 0.000 0.831 117 D CB -0.299 40.548 40.800 0.080 0.000 0.974 117 D HN 0.239 nan 8.370 nan 0.000 0.469 118 Y N 1.249 121.562 120.300 0.021 0.000 2.181 118 Y HA -0.072 4.473 4.550 -0.008 0.000 0.288 118 Y C 1.722 177.635 175.900 0.023 0.000 1.146 118 Y CA 1.278 59.391 58.100 0.023 0.000 1.164 118 Y CB -0.204 38.271 38.460 0.025 0.000 0.982 118 Y HN -0.097 nan 8.280 nan 0.000 0.515 119 L N 1.357 122.646 121.223 0.109 0.000 2.645 119 L HA -0.047 4.289 4.340 -0.008 0.000 0.235 119 L C 0.047 176.929 176.870 0.020 0.000 1.150 119 L CA 0.213 55.079 54.840 0.043 0.000 0.911 119 L CB -0.659 41.458 42.059 0.096 0.000 1.077 119 L HN 0.265 nan 8.230 nan 0.000 0.438 120 Q N 0.623 120.413 119.800 -0.017 0.000 2.448 120 Q HA -0.211 4.124 4.340 -0.008 0.000 0.356 120 Q C -0.332 175.680 176.000 0.019 0.000 1.430 120 Q CA 0.583 56.377 55.803 -0.014 0.000 1.011 120 Q CB -1.566 27.144 28.738 -0.046 0.000 1.203 120 Q HN 0.289 nan 8.270 nan 0.000 0.351 121 L N 0.405 121.648 121.223 0.033 0.000 2.410 121 L HA 0.387 4.722 4.340 -0.008 0.000 0.273 121 L C 0.501 177.382 176.870 0.019 0.000 1.152 121 L CA 0.717 55.581 54.840 0.041 0.000 0.855 121 L CB 0.787 42.870 42.059 0.040 0.000 1.129 121 L HN 0.456 nan 8.230 nan 0.000 0.463 122 A N 6.883 129.711 122.820 0.013 0.000 2.587 122 A HA 0.145 4.461 4.320 -0.008 0.000 0.235 122 A C -1.408 176.176 177.584 0.001 0.000 1.044 122 A CA -0.332 51.702 52.037 -0.004 0.000 0.754 122 A CB -0.674 18.321 19.000 -0.009 0.000 0.968 122 A HN 0.844 nan 8.150 nan 0.000 0.509 123 P HA -0.276 nan 4.420 nan 0.000 0.216 123 P C 1.293 178.594 177.300 0.002 0.000 1.154 123 P CA 2.069 65.169 63.100 -0.001 0.000 0.865 123 P CB 0.062 31.759 31.700 -0.005 0.000 0.789 124 E N 0.046 120.245 120.200 -0.001 0.000 2.007 124 E HA -0.214 4.131 4.350 -0.008 0.000 0.194 124 E C 1.789 178.391 176.600 0.003 0.000 0.999 124 E CA 1.011 57.412 56.400 0.000 0.000 0.811 124 E CB -0.899 28.799 29.700 -0.002 0.000 0.762 124 E HN 0.063 nan 8.360 nan 0.000 0.450 125 K N 0.859 121.262 120.400 0.005 0.000 2.015 125 K HA -0.224 4.092 4.320 -0.008 0.000 0.216 125 K C 2.310 178.915 176.600 0.008 0.000 1.052 125 K CA 1.792 58.082 56.287 0.006 0.000 0.937 125 K CB -0.657 31.851 32.500 0.014 0.000 0.719 125 K HN 0.219 nan 8.250 nan 0.000 0.446 126 R N 1.072 121.580 120.500 0.014 0.000 2.119 126 R HA -0.183 4.153 4.340 -0.008 0.000 0.246 126 R C 2.238 178.550 176.300 0.020 0.000 1.146 126 R CA 1.558 57.669 56.100 0.019 0.000 0.962 126 R CB 0.029 30.341 30.300 0.020 0.000 0.863 126 R HN 0.240 nan 8.270 nan 0.000 0.442 127 Q N -0.232 119.576 119.800 0.014 0.000 2.167 127 Q HA -0.123 4.213 4.340 -0.008 0.000 0.202 127 Q C 1.466 177.474 176.000 0.013 0.000 0.970 127 Q CA 1.107 56.918 55.803 0.014 0.000 0.855 127 Q CB 0.134 28.877 28.738 0.009 0.000 0.911 127 Q HN 0.431 nan 8.270 nan 0.000 0.438 128 Q N 0.021 119.826 119.800 0.008 0.000 2.280 128 Q HA 0.144 4.480 4.340 -0.008 0.000 0.201 128 Q C 0.027 176.025 176.000 -0.004 0.000 0.890 128 Q CA -0.161 55.643 55.803 0.002 0.000 0.947 128 Q CB 0.507 29.242 28.738 -0.004 0.000 1.081 128 Q HN 0.096 nan 8.270 nan 0.000 0.502 129 V N 2.324 122.241 119.914 0.005 0.000 2.673 129 V HA -0.080 4.036 4.120 -0.008 0.000 0.303 129 V C 0.637 176.731 176.094 0.001 0.000 1.046 129 V CA 0.574 62.874 62.300 0.001 0.000 1.126 129 V CB 0.470 32.310 31.823 0.028 0.000 0.934 129 V HN 0.237 nan 8.190 nan 0.000 0.487 130 Q N 2.816 122.598 119.800 -0.030 0.000 2.248 130 Q HA 0.646 4.982 4.340 -0.008 0.000 0.263 130 Q C -0.521 175.445 176.000 -0.056 0.000 1.007 130 Q CA -1.018 54.764 55.803 -0.035 0.000 0.877 130 Q CB 2.163 30.864 28.738 -0.061 0.000 1.315 130 Q HN 0.566 nan 8.270 nan 0.000 0.454 131 R N 0.459 120.902 120.500 -0.095 0.000 2.445 131 R HA 0.415 4.750 4.340 -0.008 0.000 0.308 131 R C -1.748 174.461 176.300 -0.153 0.000 0.961 131 R CA -0.305 55.644 56.100 -0.252 0.000 0.862 131 R CB 1.239 31.139 30.300 -0.666 0.000 1.144 131 R HN 0.690 nan 8.270 nan 0.000 0.447 132 C N 7.327 126.567 119.300 -0.101 0.000 2.293 132 C HA 0.534 4.989 4.460 -0.008 0.000 0.323 132 C C -0.905 174.056 174.990 -0.049 0.000 1.240 132 C CA -0.859 58.155 59.018 -0.007 0.000 1.497 132 C CB -0.640 27.176 27.740 0.125 0.000 2.171 132 C HN 0.808 nan 8.230 nan 0.000 0.465 133 L N 7.601 128.791 121.223 -0.055 0.000 2.255 133 L HA 0.560 4.895 4.340 -0.008 0.000 0.289 133 L C -0.195 176.660 176.870 -0.025 0.000 1.046 133 L CA 0.006 54.808 54.840 -0.063 0.000 0.816 133 L CB 0.625 42.659 42.059 -0.043 0.000 1.197 133 L HN 0.559 nan 8.230 nan 0.000 0.427 134 I N 3.848 124.395 120.570 -0.039 0.000 2.466 134 I HA 0.266 4.432 4.170 -0.008 0.000 0.289 134 I C -0.005 176.075 176.117 -0.061 0.000 1.026 134 I CA -0.344 60.941 61.300 -0.024 0.000 1.078 134 I CB 1.903 39.899 38.000 -0.007 0.000 1.249 134 I HN 0.639 nan 8.210 nan 0.000 0.429 135 N N 2.846 121.528 118.700 -0.030 0.000 2.160 135 N HA 0.127 4.862 4.740 -0.008 0.000 0.226 135 N C -0.659 174.895 175.510 0.074 0.000 1.256 135 N CA -0.177 52.843 53.050 -0.051 0.000 0.890 135 N CB 0.623 39.075 38.487 -0.058 0.000 1.116 135 N HN 0.463 nan 8.380 nan 0.000 0.517 136 D N 0.400 120.866 120.400 0.111 0.000 2.736 136 D HA 0.244 4.880 4.640 -0.008 0.000 0.243 136 D C 0.188 176.602 176.300 0.190 0.000 1.304 136 D CA -0.522 53.609 54.000 0.218 0.000 0.934 136 D CB 1.487 42.416 40.800 0.214 0.000 1.382 136 D HN -0.175 nan 8.370 nan 0.000 0.571 137 L N 2.511 123.872 121.223 0.230 0.000 2.551 137 L HA 0.147 4.483 4.340 -0.008 0.000 0.228 137 L C 0.606 177.549 176.870 0.121 0.000 1.153 137 L CA 0.363 55.293 54.840 0.150 0.000 0.851 137 L CB -1.203 40.949 42.059 0.154 0.000 0.959 137 L HN 0.356 nan 8.230 nan 0.000 0.451 138 N N 0.178 118.974 118.700 0.160 0.000 2.412 138 N HA -0.021 4.715 4.740 -0.008 0.000 0.254 138 N C -1.507 174.031 175.510 0.048 0.000 1.232 138 N CA -0.783 52.308 53.050 0.068 0.000 0.880 138 N CB 0.406 38.913 38.487 0.034 0.000 1.076 138 N HN -0.101 nan 8.380 nan 0.000 0.458 139 P HA -0.218 nan 4.420 nan 0.000 0.216 139 P C 0.936 178.248 177.300 0.019 0.000 1.154 139 P CA 1.408 64.515 63.100 0.011 0.000 0.865 139 P CB 0.296 31.999 31.700 0.005 0.000 0.789 140 Q N -0.765 119.051 119.800 0.026 0.000 2.084 140 Q HA -0.088 4.247 4.340 -0.008 0.000 0.202 140 Q C 2.254 178.281 176.000 0.045 0.000 0.978 140 Q CA 1.921 57.744 55.803 0.034 0.000 0.844 140 Q CB -1.506 27.254 28.738 0.036 0.000 0.898 140 Q HN 0.233 nan 8.270 nan 0.000 0.426 141 A N 0.680 123.538 122.820 0.063 0.000 1.898 141 A HA -0.087 4.228 4.320 -0.008 0.000 0.216 141 A C 2.495 180.110 177.584 0.052 0.000 1.181 141 A CA 1.425 53.505 52.037 0.072 0.000 0.620 141 A CB -0.662 18.405 19.000 0.110 0.000 0.819 141 A HN 0.190 nan 8.150 nan 0.000 0.442 142 V N 0.024 119.962 119.914 0.040 0.000 2.295 142 V HA -0.279 3.836 4.120 -0.008 0.000 0.246 142 V C 2.521 178.622 176.094 0.012 0.000 1.049 142 V CA 2.374 64.684 62.300 0.017 0.000 1.024 142 V CB -0.756 31.061 31.823 -0.009 0.000 0.648 142 V HN 0.778 nan 8.190 nan 0.000 0.447 143 E N 0.252 120.459 120.200 0.013 0.000 2.110 143 E HA -0.272 4.074 4.350 -0.008 0.000 0.193 143 E C 2.437 179.057 176.600 0.032 0.000 0.988 143 E CA 1.394 57.804 56.400 0.016 0.000 0.804 143 E CB -0.143 29.567 29.700 0.017 0.000 0.745 143 E HN 0.471 nan 8.360 nan 0.000 0.458 144 R N -0.142 120.379 120.500 0.036 0.000 2.096 144 R HA -0.121 4.215 4.340 -0.008 0.000 0.235 144 R C 2.097 178.424 176.300 0.045 0.000 1.127 144 R CA 1.246 57.371 56.100 0.041 0.000 0.968 144 R CB -0.197 30.129 30.300 0.043 0.000 0.861 144 R HN 0.212 nan 8.270 nan 0.000 0.440 145 A N 0.866 123.713 122.820 0.046 0.000 1.897 145 A HA -0.048 4.268 4.320 -0.008 0.000 0.215 145 A C 2.069 179.695 177.584 0.071 0.000 1.181 145 A CA 1.003 53.071 52.037 0.051 0.000 0.620 145 A CB -0.324 18.701 19.000 0.043 0.000 0.821 145 A HN 0.335 nan 8.150 nan 0.000 0.443 146 I N -0.151 120.468 120.570 0.081 0.000 2.756 146 I HA -0.175 3.990 4.170 -0.008 0.000 0.262 146 I C 1.827 178.010 176.117 0.110 0.000 1.225 146 I CA 1.591 62.971 61.300 0.135 0.000 1.472 146 I CB -0.222 37.851 38.000 0.121 0.000 1.094 146 I HN 0.342 nan 8.210 nan 0.000 0.454 147 D N 1.004 121.449 120.400 0.075 0.000 2.348 147 D HA -0.043 4.593 4.640 -0.008 0.000 0.211 147 D C 1.195 177.528 176.300 0.055 0.000 0.998 147 D CA 0.576 54.613 54.000 0.062 0.000 0.873 147 D CB 0.291 41.120 40.800 0.049 0.000 0.925 147 D HN 0.149 nan 8.370 nan 0.000 0.524 148 R N 0.313 120.847 120.500 0.057 0.000 2.903 148 R HA 0.291 4.626 4.340 -0.008 0.000 0.363 148 R C -0.360 175.973 176.300 0.056 0.000 1.161 148 R CA -0.409 55.722 56.100 0.052 0.000 1.109 148 R CB 0.646 30.975 30.300 0.048 0.000 1.399 148 R HN 0.134 nan 8.270 nan 0.000 0.587 149 L N 1.532 122.788 121.223 0.056 0.000 2.453 149 L HA 0.196 4.532 4.340 -0.008 0.000 0.272 149 L C 0.730 177.632 176.870 0.053 0.000 1.182 149 L CA 0.427 55.295 54.840 0.046 0.000 0.858 149 L CB 0.297 42.376 42.059 0.033 0.000 1.120 149 L HN 0.158 nan 8.230 nan 0.000 0.474 150 R N 1.140 121.683 120.500 0.070 0.000 2.856 150 R HA 0.371 4.706 4.340 -0.008 0.000 0.258 150 R C -0.483 175.889 176.300 0.121 0.000 1.066 150 R CA -0.752 55.422 56.100 0.124 0.000 1.045 150 R CB 1.894 32.347 30.300 0.256 0.000 1.178 150 R HN 0.561 nan 8.270 nan 0.000 0.499 151 S N 0.458 116.237 115.700 0.130 0.000 2.528 151 S HA -0.018 4.447 4.470 -0.008 0.000 0.277 151 S C 0.904 175.623 174.600 0.198 0.000 1.297 151 S CA -0.360 57.904 58.200 0.107 0.000 1.052 151 S CB 0.525 63.766 63.200 0.069 0.000 0.917 151 S HN 0.604 nan 8.310 nan 0.000 0.492 152 N N 3.270 122.050 118.700 0.133 0.000 2.381 152 N HA -0.118 4.618 4.740 -0.008 0.000 0.182 152 N C 1.844 177.486 175.510 0.220 0.000 1.025 152 N CA 1.517 54.664 53.050 0.163 0.000 0.888 152 N CB -0.201 38.314 38.487 0.047 0.000 0.965 152 N HN 0.654 nan 8.380 nan 0.000 0.438 153 S N -0.363 115.416 115.700 0.131 0.000 2.442 153 S HA -0.115 4.351 4.470 -0.008 0.000 0.236 153 S C 1.461 176.096 174.600 0.058 0.000 1.007 153 S CA 0.870 59.119 58.200 0.081 0.000 0.965 153 S CB -0.422 62.804 63.200 0.043 0.000 0.773 153 S HN 0.425 nan 8.310 nan 0.000 0.504 154 E N 0.060 120.295 120.200 0.058 0.000 2.418 154 E HA 0.028 4.373 4.350 -0.008 0.000 0.197 154 E C 0.276 176.666 176.600 -0.349 0.000 1.026 154 E CA 0.672 56.979 56.400 -0.156 0.000 0.862 154 E CB -0.188 29.352 29.700 -0.267 0.000 0.799 154 E HN 0.703 nan 8.360 nan 0.000 0.518 155 F N -0.718 119.201 119.950 -0.052 0.000 2.641 155 F HA 0.092 4.614 4.527 -0.008 0.000 0.302 155 F C 1.610 177.384 175.800 -0.043 0.000 1.098 155 F CA -0.215 57.748 58.000 -0.062 0.000 1.318 155 F CB 0.220 39.154 39.000 -0.110 0.000 1.035 155 F HN -0.157 nan 8.300 nan 0.000 0.551 156 V N 1.543 121.505 119.914 0.080 0.000 2.332 156 V HA -0.222 3.893 4.120 -0.008 0.000 0.248 156 V C -0.196 175.913 176.094 0.025 0.000 1.055 156 V CA 2.086 64.416 62.300 0.050 0.000 1.038 156 V CB -1.317 30.520 31.823 0.024 0.000 0.651 156 V HN 0.193 nan 8.190 nan 0.000 0.450 157 P HA -0.159 nan 4.420 nan 0.000 0.215 157 P C 1.910 179.210 177.300 -0.001 0.000 1.153 157 P CA 1.213 64.305 63.100 -0.014 0.000 0.853 157 P CB -0.074 31.599 31.700 -0.044 0.000 0.788 158 L N -0.673 120.558 121.223 0.014 0.000 2.046 158 L HA -0.146 4.189 4.340 -0.008 0.000 0.208 158 L C 2.416 179.315 176.870 0.049 0.000 1.077 158 L CA 1.775 56.637 54.840 0.038 0.000 0.747 158 L CB -1.447 40.668 42.059 0.093 0.000 0.896 158 L HN 0.049 nan 8.230 nan 0.000 0.432 159 C N -1.644 117.696 119.300 0.065 0.000 2.446 159 C HA -0.106 4.350 4.460 -0.008 0.000 0.277 159 C C 2.675 177.686 174.990 0.034 0.000 1.275 159 C CA 1.052 60.107 59.018 0.061 0.000 1.727 159 C CB -0.819 26.965 27.740 0.073 0.000 2.010 159 C HN 0.471 nan 8.230 nan 0.000 0.486 160 V N 1.919 121.847 119.914 0.023 0.000 2.407 160 V HA -0.163 3.953 4.120 -0.008 0.000 0.248 160 V C 2.766 178.887 176.094 0.045 0.000 1.055 160 V CA 2.427 64.741 62.300 0.024 0.000 1.049 160 V CB -0.943 30.898 31.823 0.031 0.000 0.662 160 V HN 0.817 nan 8.190 nan 0.000 0.455 161 S N 1.041 116.744 115.700 0.005 0.000 2.402 161 S HA -0.101 4.364 4.470 -0.008 0.000 0.229 161 S C 2.052 176.626 174.600 -0.043 0.000 1.021 161 S CA 1.239 59.405 58.200 -0.057 0.000 0.974 161 S CB -0.418 62.737 63.200 -0.075 0.000 0.800 161 S HN 0.559 nan 8.310 nan 0.000 0.484 162 A N 1.678 124.501 122.820 0.006 0.000 1.929 162 A HA 0.283 4.599 4.320 -0.008 0.000 0.216 162 A C 2.277 179.876 177.584 0.025 0.000 1.176 162 A CA 0.968 53.024 52.037 0.031 0.000 0.628 162 A CB -0.748 18.290 19.000 0.062 0.000 0.816 162 A HN 0.513 nan 8.150 nan 0.000 0.444 163 L N -0.795 120.436 121.223 0.015 0.000 2.093 163 L HA -0.175 4.161 4.340 -0.008 0.000 0.208 163 L C 3.046 179.914 176.870 -0.004 0.000 1.085 163 L CA 0.960 55.786 54.840 -0.023 0.000 0.755 163 L CB -0.359 41.667 42.059 -0.055 0.000 0.904 163 L HN 0.462 nan 8.230 nan 0.000 0.435 164 A N -0.401 122.461 122.820 0.071 0.000 1.873 164 A HA -0.219 4.096 4.320 -0.008 0.000 0.215 164 A C 2.417 180.012 177.584 0.019 0.000 1.186 164 A CA 1.310 53.390 52.037 0.071 0.000 0.616 164 A CB -0.506 18.459 19.000 -0.058 0.000 0.823 164 A HN 0.239 nan 8.150 nan 0.000 0.442 165 R N 0.109 120.597 120.500 -0.020 0.000 2.070 165 R HA -0.121 4.214 4.340 -0.008 0.000 0.233 165 R C 2.324 178.716 176.300 0.153 0.000 1.137 165 R CA 1.898 58.052 56.100 0.089 0.000 0.945 165 R CB -0.975 29.384 30.300 0.097 0.000 0.845 165 R HN 0.431 nan 8.270 nan 0.000 0.430 166 A N 1.035 123.903 122.820 0.079 0.000 1.902 166 A HA -0.156 4.160 4.320 -0.008 0.000 0.217 166 A C 2.359 179.975 177.584 0.053 0.000 1.181 166 A CA 1.525 53.607 52.037 0.074 0.000 0.623 166 A CB -0.430 18.568 19.000 -0.004 0.000 0.818 166 A HN 0.366 nan 8.150 nan 0.000 0.443 167 R N -0.716 119.705 120.500 -0.131 0.000 2.075 167 R HA -0.020 4.316 4.340 -0.008 0.000 0.232 167 R C 2.507 178.858 176.300 0.084 0.000 1.126 167 R CA 1.119 57.021 56.100 -0.330 0.000 0.963 167 R CB -0.415 29.412 30.300 -0.789 0.000 0.858 167 R HN 0.514 nan 8.270 nan 0.000 0.435 168 A N 1.302 124.154 122.820 0.053 0.000 1.902 168 A HA -0.190 4.126 4.320 -0.008 0.000 0.217 168 A C 1.619 179.443 177.584 0.401 0.000 1.181 168 A CA 1.685 53.726 52.037 0.007 0.000 0.623 168 A CB -0.387 18.261 19.000 -0.586 0.000 0.818 168 A HN 0.162 nan 8.150 nan 0.000 0.443 169 D N -1.764 118.954 120.400 0.529 0.000 2.178 169 D HA -0.157 4.478 4.640 -0.008 0.000 0.201 169 D C 1.596 178.169 176.300 0.456 0.000 0.980 169 D CA 1.045 55.385 54.000 0.566 0.000 0.842 169 D CB -0.269 40.785 40.800 0.423 0.000 0.948 169 D HN 0.756 nan 8.370 nan 0.000 0.472 170 W N 1.238 122.685 121.300 0.246 0.000 2.407 170 W HA -0.057 4.599 4.660 -0.008 0.000 0.305 170 W C 2.148 178.793 176.519 0.210 0.000 1.196 170 W CA 0.774 58.254 57.345 0.226 0.000 1.311 170 W CB -0.327 29.305 29.460 0.287 0.000 1.135 170 W HN -0.127 nan 8.180 nan 0.000 0.514 171 L N -0.505 121.125 121.223 0.679 0.000 2.042 171 L HA -0.269 4.066 4.340 -0.008 0.000 0.210 171 L C 2.423 179.397 176.870 0.175 0.000 1.076 171 L CA 1.737 56.831 54.840 0.423 0.000 0.749 171 L CB -1.202 41.081 42.059 0.373 0.000 0.893 171 L HN 0.110 nan 8.230 nan 0.000 0.432 172 Y N 0.465 120.855 120.300 0.150 0.000 2.184 172 Y HA -0.102 4.444 4.550 -0.008 0.000 0.290 172 Y C 2.309 178.213 175.900 0.007 0.000 1.129 172 Y CA 1.496 59.661 58.100 0.109 0.000 1.144 172 Y CB -0.658 37.959 38.460 0.262 0.000 0.995 172 Y HN 0.035 nan 8.280 nan 0.000 0.513 173 G N 0.698 109.508 108.800 0.016 0.000 2.404 173 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.215 173 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.215 173 G C 1.590 176.309 174.900 -0.301 0.000 1.174 173 G CA 1.087 46.099 45.100 -0.147 0.000 0.780 173 G HN 0.349 nan 8.290 nan 0.000 0.537 174 I N 1.805 122.106 120.570 -0.449 0.000 2.142 174 I HA -0.145 4.020 4.170 -0.008 0.000 0.240 174 I C 2.404 178.180 176.117 -0.568 0.000 1.078 174 I CA 1.072 61.983 61.300 -0.649 0.000 1.343 174 I CB -1.094 36.178 38.000 -1.212 0.000 1.046 174 I HN 0.161 nan 8.210 nan 0.000 0.405 175 N N 0.325 118.738 118.700 -0.479 0.000 2.142 175 N HA -0.117 4.618 4.740 -0.008 0.000 0.186 175 N C 1.827 177.155 175.510 -0.303 0.000 1.023 175 N CA 1.176 53.995 53.050 -0.385 0.000 0.852 175 N CB -0.123 38.189 38.487 -0.293 0.000 0.998 175 N HN 0.264 nan 8.380 nan 0.000 0.424 176 M N 0.688 120.102 119.600 -0.311 0.000 2.175 176 M HA -0.037 4.438 4.480 -0.008 0.000 0.264 176 M C 1.890 178.145 176.300 -0.076 0.000 1.063 176 M CA 1.084 56.268 55.300 -0.194 0.000 1.119 176 M CB -1.328 30.988 32.600 -0.473 0.000 1.377 176 M HN 0.049 nan 8.290 nan 0.000 0.415 177 T N 0.289 114.728 114.554 -0.192 0.000 2.746 177 T HA -0.098 4.247 4.350 -0.008 0.000 0.267 177 T C 2.009 176.633 174.700 -0.126 0.000 1.039 177 T CA 1.130 63.167 62.100 -0.104 0.000 1.142 177 T CB -0.128 68.663 68.868 -0.128 0.000 0.866 177 T HN 0.371 nan 8.240 nan 0.000 0.444 178 R N 0.764 121.030 120.500 -0.390 0.000 2.092 178 R HA 0.060 4.396 4.340 -0.008 0.000 0.231 178 R C 2.802 179.005 176.300 -0.163 0.000 1.119 178 R CA 1.192 56.996 56.100 -0.494 0.000 0.970 178 R CB -0.419 29.407 30.300 -0.790 0.000 0.864 178 R HN 0.349 nan 8.270 nan 0.000 0.440 179 A N 0.446 123.166 122.820 -0.167 0.000 1.858 179 A HA -0.175 4.141 4.320 -0.008 0.000 0.216 179 A C 1.823 179.244 177.584 -0.271 0.000 1.190 179 A CA 1.214 53.131 52.037 -0.200 0.000 0.617 179 A CB -0.727 18.132 19.000 -0.235 0.000 0.827 179 A HN 0.299 nan 8.150 nan 0.000 0.443 180 Y N 0.425 120.666 120.300 -0.098 0.000 2.314 180 Y HA -0.100 4.445 4.550 -0.008 0.000 0.293 180 Y C 2.925 178.715 175.900 -0.183 0.000 1.129 180 Y CA 1.597 59.613 58.100 -0.140 0.000 1.201 180 Y CB -0.787 37.596 38.460 -0.128 0.000 0.999 180 Y HN 0.259 nan 8.280 nan 0.000 0.541 181 T N 0.387 114.988 114.554 0.077 0.000 2.746 181 T HA -0.156 4.189 4.350 -0.008 0.000 0.267 181 T C 1.959 176.705 174.700 0.077 0.000 1.039 181 T CA 1.544 63.727 62.100 0.138 0.000 1.142 181 T CB -0.408 68.686 68.868 0.376 0.000 0.866 181 T HN 0.254 nan 8.240 nan 0.000 0.444 182 I N 0.677 121.293 120.570 0.077 0.000 2.394 182 I HA -0.098 4.067 4.170 -0.008 0.000 0.251 182 I C 2.144 178.245 176.117 -0.028 0.000 1.136 182 I CA 0.970 62.300 61.300 0.050 0.000 1.425 182 I CB -0.358 37.677 38.000 0.058 0.000 1.079 182 I HN 0.209 nan 8.210 nan 0.000 0.425 183 L N 0.321 121.473 121.223 -0.119 0.000 2.046 183 L HA -0.122 4.213 4.340 -0.008 0.000 0.208 183 L C 2.714 179.508 176.870 -0.126 0.000 1.077 183 L CA 1.605 56.383 54.840 -0.105 0.000 0.747 183 L CB -1.223 40.753 42.059 -0.138 0.000 0.896 183 L HN 0.306 nan 8.230 nan 0.000 0.432 184 G N -0.457 108.111 108.800 -0.387 0.000 2.422 184 G HA2 -0.223 3.733 3.960 -0.008 0.000 0.218 184 G HA3 -0.223 3.733 3.960 -0.008 0.000 0.218 184 G C 1.739 176.668 174.900 0.049 0.000 1.146 184 G CA 0.226 45.119 45.100 -0.344 0.000 0.769 184 G HN 0.117 nan 8.290 nan 0.000 0.547 185 R N 0.801 121.332 120.500 0.051 0.000 2.081 185 R HA -0.019 4.316 4.340 -0.008 0.000 0.235 185 R C 2.170 178.510 176.300 0.066 0.000 1.131 185 R CA 0.851 56.991 56.100 0.067 0.000 0.960 185 R CB -0.903 29.421 30.300 0.041 0.000 0.856 185 R HN 0.329 nan 8.270 nan 0.000 0.436 186 N N 0.597 119.333 118.700 0.060 0.000 2.519 186 N HA -0.095 4.641 4.740 -0.008 0.000 0.186 186 N C 0.901 176.466 175.510 0.091 0.000 1.062 186 N CA 1.036 54.125 53.050 0.065 0.000 0.910 186 N CB 0.144 38.665 38.487 0.056 0.000 0.958 186 N HN 0.188 nan 8.380 nan 0.000 0.445 187 A N -0.745 122.153 122.820 0.131 0.000 2.430 187 A HA 0.517 4.832 4.320 -0.008 0.000 0.243 187 A C 1.416 179.094 177.584 0.157 0.000 1.254 187 A CA 0.483 52.618 52.037 0.163 0.000 0.914 187 A CB 0.198 19.356 19.000 0.263 0.000 0.998 187 A HN 0.227 nan 8.150 nan 0.000 0.515 188 G N -1.681 107.197 108.800 0.129 0.000 2.176 188 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.232 188 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.232 188 G C 0.023 175.000 174.900 0.127 0.000 0.986 188 G CA 0.212 45.376 45.100 0.107 0.000 0.643 188 G HN 0.727 nan 8.290 nan 0.000 0.522 189 Y N 2.587 122.913 120.300 0.043 0.000 2.531 189 Y HA 0.465 5.011 4.550 -0.008 0.000 0.347 189 Y C 1.641 177.544 175.900 0.005 0.000 1.024 189 Y CA 0.379 58.501 58.100 0.035 0.000 1.306 189 Y CB 0.606 39.084 38.460 0.031 0.000 1.149 189 Y HN 0.311 nan 8.280 nan 0.000 0.527 190 Q N 3.741 123.292 119.800 -0.415 0.000 2.403 190 Q HA 0.144 4.479 4.340 -0.008 0.000 0.203 190 Q C 0.958 176.720 176.000 -0.397 0.000 0.932 190 Q CA 0.366 55.981 55.803 -0.314 0.000 0.945 190 Q CB 0.493 29.100 28.738 -0.219 0.000 1.045 190 Q HN 0.890 nan 8.270 nan 0.000 0.511 191 G N 0.262 108.595 108.800 -0.777 0.000 2.532 191 G HA2 0.412 4.367 3.960 -0.008 0.000 0.291 191 G HA3 0.412 4.367 3.960 -0.008 0.000 0.291 191 G C -0.678 174.237 174.900 0.026 0.000 1.349 191 G CA -0.470 44.393 45.100 -0.396 0.000 1.038 191 G HN 0.003 nan 8.290 nan 0.000 0.518 192 V N 0.246 120.248 119.914 0.147 0.000 2.427 192 V HA 0.343 4.458 4.120 -0.008 0.000 0.286 192 V C -0.039 176.274 176.094 0.365 0.000 1.034 192 V CA -0.385 62.045 62.300 0.216 0.000 0.893 192 V CB 1.425 33.319 31.823 0.118 0.000 0.982 192 V HN 0.444 nan 8.190 nan 0.000 0.452 193 L N 5.335 126.758 121.223 0.333 0.000 2.371 193 L HA 0.359 4.695 4.340 -0.008 0.000 0.262 193 L C 0.550 177.573 176.870 0.254 0.000 1.054 193 L CA -0.148 54.885 54.840 0.322 0.000 0.924 193 L CB 1.034 43.126 42.059 0.055 0.000 1.295 193 L HN 0.785 nan 8.230 nan 0.000 0.441 194 S N 1.506 117.392 115.700 0.309 0.000 2.592 194 S HA 0.676 5.141 4.470 -0.008 0.000 0.271 194 S C -0.171 174.494 174.600 0.108 0.000 1.326 194 S CA -0.692 57.614 58.200 0.176 0.000 1.024 194 S CB 2.204 65.493 63.200 0.149 0.000 0.921 194 S HN 0.171 nan 8.310 nan 0.000 0.527 195 V N 1.362 121.267 119.914 -0.014 0.000 2.686 195 V HA 0.848 4.963 4.120 -0.008 0.000 0.306 195 V C 0.407 176.444 176.094 -0.095 0.000 1.065 195 V CA -0.179 62.056 62.300 -0.108 0.000 0.894 195 V CB 1.664 33.325 31.823 -0.269 0.000 1.004 195 V HN 1.292 nan 8.190 nan 0.000 0.424 196 G N 2.436 111.248 108.800 0.021 0.000 2.704 196 G HA2 0.500 4.455 3.960 -0.008 0.000 0.293 196 G HA3 0.500 4.455 3.960 -0.008 0.000 0.293 196 G C 0.033 175.064 174.900 0.217 0.000 1.421 196 G CA -0.623 44.558 45.100 0.135 0.000 0.870 196 G HN 0.640 nan 8.290 nan 0.000 0.492 197 R N -0.090 120.528 120.500 0.196 0.000 2.127 197 R HA -0.066 4.270 4.340 -0.008 0.000 0.238 197 R C 1.489 177.710 176.300 -0.133 0.000 1.134 197 R CA 2.152 58.169 56.100 -0.138 0.000 0.975 197 R CB -0.066 29.948 30.300 -0.476 0.000 0.865 197 R HN 0.332 nan 8.270 nan 0.000 0.447 198 V N 0.669 120.550 119.914 -0.056 0.000 2.690 198 V HA -0.126 3.990 4.120 -0.008 0.000 0.240 198 V C 2.273 178.348 176.094 -0.031 0.000 1.078 198 V CA 1.253 63.518 62.300 -0.058 0.000 1.102 198 V CB 0.093 31.894 31.823 -0.038 0.000 0.800 198 V HN 0.465 nan 8.190 nan 0.000 0.479 199 Q N 0.337 120.141 119.800 0.007 0.000 2.119 199 Q HA -0.167 4.168 4.340 -0.008 0.000 0.201 199 Q C 1.939 177.954 176.000 0.025 0.000 0.972 199 Q CA 2.283 58.102 55.803 0.026 0.000 0.847 199 Q CB -0.858 27.917 28.738 0.062 0.000 0.903 199 Q HN 0.522 nan 8.270 nan 0.000 0.433 200 T N 2.082 116.648 114.554 0.020 0.000 2.668 200 T HA -0.055 4.291 4.350 -0.008 0.000 0.262 200 T C -0.839 173.857 174.700 -0.006 0.000 1.045 200 T CA 1.425 63.526 62.100 0.003 0.000 1.152 200 T CB -1.179 67.679 68.868 -0.017 0.000 0.864 200 T HN 0.290 nan 8.240 nan 0.000 0.419 201 P HA -0.017 nan 4.420 nan 0.000 0.219 201 P C 1.570 178.825 177.300 -0.074 0.000 1.146 201 P CA 0.528 63.602 63.100 -0.043 0.000 0.808 201 P CB -0.227 31.423 31.700 -0.083 0.000 0.779 202 V N -0.434 119.428 119.914 -0.085 0.000 2.307 202 V HA -0.201 3.914 4.120 -0.008 0.000 0.245 202 V C 2.363 178.384 176.094 -0.122 0.000 1.045 202 V CA 1.535 63.754 62.300 -0.135 0.000 1.024 202 V CB -1.196 30.564 31.823 -0.104 0.000 0.651 202 V HN 0.066 nan 8.190 nan 0.000 0.449 203 L N 1.486 122.678 121.223 -0.052 0.000 2.083 203 L HA -0.021 4.314 4.340 -0.008 0.000 0.209 203 L C 2.296 179.130 176.870 -0.059 0.000 1.083 203 L CA 2.466 57.279 54.840 -0.044 0.000 0.752 203 L CB -1.344 40.713 42.059 -0.005 0.000 0.899 203 L HN 0.255 nan 8.230 nan 0.000 0.433 204 G N -0.307 108.512 108.800 0.030 0.000 2.442 204 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.219 204 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.219 204 G C 1.615 176.491 174.900 -0.040 0.000 1.141 204 G CA 1.109 46.287 45.100 0.130 0.000 0.763 204 G HN 0.458 nan 8.290 nan 0.000 0.554 205 L N 0.174 121.346 121.223 -0.085 0.000 2.046 205 L HA -0.087 4.248 4.340 -0.008 0.000 0.208 205 L C 2.957 179.863 176.870 0.060 0.000 1.077 205 L CA 0.539 55.319 54.840 -0.100 0.000 0.747 205 L CB -0.345 41.492 42.059 -0.368 0.000 0.896 205 L HN 0.113 nan 8.230 nan 0.000 0.432 206 V N -1.249 118.646 119.914 -0.032 0.000 2.453 206 V HA -0.177 3.939 4.120 -0.008 0.000 0.247 206 V C 2.318 178.405 176.094 -0.013 0.000 1.048 206 V CA 1.093 63.456 62.300 0.105 0.000 1.049 206 V CB -0.016 31.814 31.823 0.011 0.000 0.672 206 V HN 0.181 nan 8.190 nan 0.000 0.457 207 V N -0.053 119.718 119.914 -0.238 0.000 2.323 207 V HA -0.194 3.922 4.120 -0.008 0.000 0.244 207 V C 2.595 178.453 176.094 -0.394 0.000 1.041 207 V CA 1.869 63.897 62.300 -0.453 0.000 1.025 207 V CB -0.729 30.465 31.823 -1.047 0.000 0.656 207 V HN 0.434 nan 8.190 nan 0.000 0.451 208 R N -0.131 120.159 120.500 -0.350 0.000 2.096 208 R HA -0.185 4.151 4.340 -0.008 0.000 0.235 208 R C 2.505 178.770 176.300 -0.059 0.000 1.127 208 R CA 1.621 57.632 56.100 -0.149 0.000 0.968 208 R CB -0.365 29.928 30.300 -0.012 0.000 0.861 208 R HN 0.316 nan 8.270 nan 0.000 0.440 209 R N 1.455 121.949 120.500 -0.010 0.000 2.081 209 R HA -0.122 4.213 4.340 -0.008 0.000 0.235 209 R C 1.207 177.424 176.300 -0.137 0.000 1.131 209 R CA 1.963 58.017 56.100 -0.077 0.000 0.960 209 R CB -0.510 29.716 30.300 -0.123 0.000 0.856 209 R HN 0.101 nan 8.270 nan 0.000 0.436 210 D N 0.033 120.395 120.400 -0.064 0.000 2.144 210 D HA -0.126 4.509 4.640 -0.008 0.000 0.199 210 D C 1.629 177.897 176.300 -0.053 0.000 0.984 210 D CA 1.306 55.291 54.000 -0.026 0.000 0.834 210 D CB -0.097 40.721 40.800 0.030 0.000 0.955 210 D HN 0.447 nan 8.370 nan 0.000 0.465 211 E N 0.256 120.418 120.200 -0.064 0.000 2.046 211 E HA -0.150 4.196 4.350 -0.008 0.000 0.190 211 E C 1.899 178.488 176.600 -0.018 0.000 0.982 211 E CA 0.687 57.071 56.400 -0.027 0.000 0.800 211 E CB 0.094 29.782 29.700 -0.019 0.000 0.756 211 E HN 0.272 nan 8.360 nan 0.000 0.449 212 E N 0.373 120.550 120.200 -0.038 0.000 2.118 212 E HA -0.212 4.134 4.350 -0.008 0.000 0.195 212 E C 1.955 178.540 176.600 -0.025 0.000 0.992 212 E CA 1.053 57.441 56.400 -0.021 0.000 0.804 212 E CB -0.033 29.640 29.700 -0.045 0.000 0.741 212 E HN 0.294 nan 8.360 nan 0.000 0.458 213 I N 0.818 121.312 120.570 -0.127 0.000 2.394 213 I HA -0.188 3.978 4.170 -0.008 0.000 0.251 213 I C 2.529 178.628 176.117 -0.030 0.000 1.136 213 I CA 0.661 61.856 61.300 -0.176 0.000 1.425 213 I CB -0.157 37.587 38.000 -0.426 0.000 1.079 213 I HN 0.108 nan 8.210 nan 0.000 0.425 214 E N 1.121 121.314 120.200 -0.011 0.000 2.047 214 E HA -0.128 4.218 4.350 -0.008 0.000 0.191 214 E C 1.324 177.954 176.600 0.050 0.000 0.987 214 E CA 1.010 57.427 56.400 0.028 0.000 0.799 214 E CB -0.201 29.515 29.700 0.028 0.000 0.752 214 E HN 0.462 nan 8.360 nan 0.000 0.449 215 N N 0.198 118.929 118.700 0.052 0.000 2.362 215 N HA -0.039 4.696 4.740 -0.008 0.000 0.204 215 N C -0.094 175.454 175.510 0.064 0.000 1.166 215 N CA -0.054 53.022 53.050 0.043 0.000 0.831 215 N CB -0.202 38.303 38.487 0.030 0.000 1.008 215 N HN 0.015 nan 8.380 nan 0.000 0.472 216 F N 2.301 122.221 119.950 -0.050 0.000 2.412 216 F HA 0.225 4.747 4.527 -0.008 0.000 0.348 216 F C 0.281 176.058 175.800 -0.038 0.000 1.102 216 F CA -1.003 56.965 58.000 -0.053 0.000 1.196 216 F CB 0.829 39.783 39.000 -0.077 0.000 1.144 216 F HN -0.176 nan 8.300 nan 0.000 0.541 217 V N 4.250 123.663 119.914 -0.835 0.000 2.376 217 V HA 0.820 4.936 4.120 -0.008 0.000 0.287 217 V C -0.044 175.553 176.094 -0.827 0.000 1.015 217 V CA -0.875 61.084 62.300 -0.569 0.000 0.834 217 V CB 0.324 31.956 31.823 -0.317 0.000 1.001 217 V HN 1.093 nan 8.190 nan 0.000 0.428 218 A N 5.085 127.644 122.820 -0.434 0.000 2.477 218 A HA 0.612 4.927 4.320 -0.008 0.000 0.246 218 A C 0.289 177.797 177.584 -0.127 0.000 1.078 218 A CA -0.071 51.863 52.037 -0.172 0.000 0.770 218 A CB 0.258 19.313 19.000 0.092 0.000 1.011 218 A HN 0.946 nan 8.150 nan 0.000 0.494 219 K N 1.367 121.735 120.400 -0.053 0.000 2.435 219 K HA 0.375 4.691 4.320 -0.008 0.000 0.251 219 K C -1.507 175.121 176.600 0.047 0.000 0.954 219 K CA -0.924 55.355 56.287 -0.013 0.000 0.820 219 K CB 1.901 34.385 32.500 -0.027 0.000 1.292 219 K HN 0.686 nan 8.250 nan 0.000 0.436 220 D N 2.306 122.697 120.400 -0.015 0.000 2.210 220 D HA 0.323 4.959 4.640 -0.008 0.000 0.249 220 D C -0.647 175.505 176.300 -0.246 0.000 1.078 220 D CA 0.108 53.986 54.000 -0.203 0.000 0.875 220 D CB 0.762 41.411 40.800 -0.250 0.000 1.175 220 D HN 0.301 nan 8.370 nan 0.000 0.440 221 F N 0.073 119.652 119.950 -0.618 0.000 2.599 221 F HA 0.729 5.252 4.527 -0.007 0.000 0.311 221 F C -1.649 173.744 175.800 -0.677 0.000 1.076 221 F CA -1.217 56.503 58.000 -0.466 0.000 0.937 221 F CB 1.055 39.968 39.000 -0.145 0.000 1.282 221 F HN 0.017 nan 8.300 nan 0.000 0.460 222 F N 0.137 120.158 119.950 0.119 0.000 2.620 222 F HA 0.694 5.217 4.527 -0.007 0.000 0.320 222 F C -0.606 175.291 175.800 0.162 0.000 1.069 222 F CA -1.073 56.944 58.000 0.028 0.000 0.953 222 F CB 2.157 41.182 39.000 0.041 0.000 1.322 222 F HN 0.715 nan 8.300 nan 0.000 0.479 223 E N -0.448 119.953 120.200 0.335 0.000 2.383 223 E HA 0.711 5.056 4.350 -0.008 0.000 0.275 223 E C -2.056 174.751 176.600 0.345 0.000 0.918 223 E CA -1.112 55.483 56.400 0.326 0.000 0.764 223 E CB 2.544 32.393 29.700 0.247 0.000 1.252 223 E HN 0.320 nan 8.360 nan 0.000 0.449 224 V N 1.831 122.019 119.914 0.457 0.000 2.370 224 V HA 0.331 4.447 4.120 -0.008 0.000 0.279 224 V C -0.232 176.128 176.094 0.444 0.000 1.029 224 V CA -0.603 61.945 62.300 0.413 0.000 0.870 224 V CB 1.088 33.158 31.823 0.412 0.000 0.984 224 V HN 0.625 nan 8.190 nan 0.000 0.451 225 K N 3.931 124.529 120.400 0.331 0.000 2.307 225 K HA 0.763 5.078 4.320 -0.008 0.000 0.263 225 K C -0.408 176.358 176.600 0.277 0.000 0.973 225 K CA -0.400 56.087 56.287 0.332 0.000 0.846 225 K CB 1.427 34.086 32.500 0.265 0.000 1.100 225 K HN 0.795 nan 8.250 nan 0.000 0.438 226 A N 4.419 127.372 122.820 0.223 0.000 2.292 226 A HA 0.321 4.636 4.320 -0.008 0.000 0.319 226 A C -1.041 176.582 177.584 0.064 0.000 1.206 226 A CA -0.641 51.392 52.037 -0.008 0.000 0.835 226 A CB 0.205 18.950 19.000 -0.426 0.000 1.164 226 A HN 0.908 nan 8.150 nan 0.000 0.505 227 H N 3.299 122.260 119.070 -0.181 0.000 2.846 227 H HA 0.224 4.776 4.556 -0.007 0.000 0.278 227 H C -0.200 174.926 175.328 -0.337 0.000 1.117 227 H CA -0.679 55.236 56.048 -0.221 0.000 1.406 227 H CB 0.502 30.179 29.762 -0.142 0.000 1.445 227 H HN 0.425 nan 8.280 nan 0.000 0.469 228 I N 3.204 123.488 120.570 -0.477 0.000 2.677 228 I HA 0.240 4.405 4.170 -0.008 0.000 0.305 228 I C 0.366 176.150 176.117 -0.555 0.000 0.988 228 I CA -0.642 60.282 61.300 -0.626 0.000 1.260 228 I CB 1.743 39.130 38.000 -1.021 0.000 1.410 228 I HN 0.285 nan 8.210 nan 0.000 0.523 229 V N 3.517 123.257 119.914 -0.290 0.000 2.888 229 V HA 0.533 4.648 4.120 -0.008 0.000 0.309 229 V C -0.353 175.737 176.094 -0.007 0.000 1.114 229 V CA -0.166 62.065 62.300 -0.115 0.000 0.940 229 V CB 2.482 34.260 31.823 -0.075 0.000 1.021 229 V HN 0.943 nan 8.190 nan 0.000 0.426 230 T N 7.631 122.225 114.554 0.065 0.000 2.907 230 T HA 0.394 4.739 4.350 -0.008 0.000 0.284 230 T C -2.093 172.623 174.700 0.027 0.000 1.004 230 T CA -1.134 61.010 62.100 0.072 0.000 1.063 230 T CB 1.716 70.643 68.868 0.098 0.000 0.992 230 T HN 0.601 nan 8.240 nan 0.000 0.483 231 P HA -0.038 nan 4.420 nan 0.000 0.220 231 P C 0.805 178.107 177.300 0.003 0.000 1.144 231 P CA 0.501 63.602 63.100 0.003 0.000 0.800 231 P CB 0.048 31.747 31.700 -0.002 0.000 0.772 232 A N -0.663 122.162 122.820 0.008 0.000 2.291 232 A HA 0.049 4.364 4.320 -0.008 0.000 0.220 232 A C 0.280 177.870 177.584 0.012 0.000 1.262 232 A CA 0.494 52.534 52.037 0.006 0.000 0.867 232 A CB -1.371 17.631 19.000 0.003 0.000 0.888 232 A HN 0.146 nan 8.150 nan 0.000 0.487 233 D N -0.683 119.724 120.400 0.013 0.000 3.059 233 D HA -0.133 4.503 4.640 -0.008 0.000 0.220 233 D C -0.204 176.112 176.300 0.026 0.000 1.169 233 D CA 1.306 55.313 54.000 0.012 0.000 0.902 233 D CB -1.044 39.759 40.800 0.006 0.000 1.116 233 D HN 0.594 nan 8.370 nan 0.000 0.417 234 E N 0.509 120.739 120.200 0.049 0.000 2.398 234 E HA 0.317 4.663 4.350 -0.008 0.000 0.263 234 E C 0.615 177.281 176.600 0.110 0.000 1.046 234 E CA 0.345 56.798 56.400 0.089 0.000 0.908 234 E CB 0.732 30.508 29.700 0.127 0.000 0.963 234 E HN 0.295 nan 8.360 nan 0.000 0.431 235 R N 1.772 122.348 120.500 0.128 0.000 2.574 235 R HA 0.515 4.850 4.340 -0.008 0.000 0.288 235 R C -0.613 175.791 176.300 0.173 0.000 1.004 235 R CA -0.552 55.589 56.100 0.069 0.000 0.895 235 R CB 1.125 31.428 30.300 0.005 0.000 1.191 235 R HN 0.488 nan 8.270 nan 0.000 0.444 236 F N -1.416 118.520 119.950 -0.023 0.000 2.831 236 F HA 0.672 5.196 4.527 -0.006 0.000 0.318 236 F C -1.022 174.761 175.800 -0.029 0.000 1.174 236 F CA -0.985 56.999 58.000 -0.026 0.000 0.918 236 F CB 1.492 40.494 39.000 0.004 0.000 1.364 236 F HN 0.402 nan 8.300 nan 0.000 0.475 237 T N -0.416 114.236 114.554 0.163 0.000 2.916 237 T HA 0.924 5.269 4.350 -0.008 0.000 0.292 237 T C -1.078 173.796 174.700 0.290 0.000 1.055 237 T CA -0.371 61.763 62.100 0.057 0.000 1.009 237 T CB 1.561 70.435 68.868 0.009 0.000 1.118 237 T HN 1.650 nan 8.240 nan 0.000 0.497 238 A N 1.949 124.918 122.820 0.249 0.000 2.475 238 A HA 0.731 5.046 4.320 -0.008 0.000 0.301 238 A C -0.858 177.003 177.584 0.462 0.000 1.059 238 A CA -0.973 51.289 52.037 0.375 0.000 0.710 238 A CB 1.089 20.340 19.000 0.418 0.000 1.288 238 A HN 0.784 nan 8.150 nan 0.000 0.408 239 I N 1.055 121.868 120.570 0.405 0.000 2.385 239 I HA 0.217 4.383 4.170 -0.008 0.000 0.294 239 I C -0.201 176.087 176.117 0.284 0.000 0.988 239 I CA -0.616 60.898 61.300 0.357 0.000 1.265 239 I CB 1.175 39.296 38.000 0.202 0.000 1.388 239 I HN 0.884 nan 8.210 nan 0.000 0.480 240 W N 6.738 127.995 121.300 -0.072 0.000 2.266 240 W HA 0.201 4.858 4.660 -0.006 0.000 0.317 240 W C -0.199 176.127 176.519 -0.322 0.000 1.310 240 W CA -0.255 56.672 57.345 -0.696 0.000 1.207 240 W CB 0.574 29.676 29.460 -0.597 0.000 1.199 240 W HN 0.393 nan 8.180 nan 0.000 0.544 241 Q N 7.959 127.335 119.800 -0.707 0.000 2.509 241 Q HA 0.247 4.583 4.340 -0.008 0.000 0.230 241 Q C -2.108 173.324 176.000 -0.947 0.000 1.089 241 Q CA -2.114 53.304 55.803 -0.641 0.000 0.901 241 Q CB 0.509 29.079 28.738 -0.280 0.000 1.208 241 Q HN 0.297 nan 8.270 nan 0.000 0.529 242 P HA -0.097 nan 4.420 nan 0.000 0.261 242 P C -0.059 177.024 177.300 -0.362 0.000 1.165 242 P CA 0.809 63.276 63.100 -1.056 0.000 0.759 242 P CB 0.645 31.860 31.700 -0.808 0.000 0.772 243 S N 2.145 117.796 115.700 -0.082 0.000 2.632 243 S HA -0.016 4.449 4.470 -0.008 0.000 0.254 243 S C 1.478 176.067 174.600 -0.019 0.000 1.291 243 S CA -0.327 57.873 58.200 0.001 0.000 0.974 243 S CB 0.117 63.378 63.200 0.101 0.000 1.016 243 S HN 0.493 nan 8.310 nan 0.000 0.579 244 E N 0.493 120.693 120.200 -0.000 0.000 2.358 244 E HA 0.090 4.436 4.350 -0.008 0.000 0.195 244 E C 1.640 178.240 176.600 -0.000 0.000 1.010 244 E CA 0.760 57.154 56.400 -0.010 0.000 0.856 244 E CB -0.277 29.420 29.700 -0.006 0.000 0.795 244 E HN 0.603 nan 8.360 nan 0.000 0.504 245 A N -0.748 122.087 122.820 0.026 0.000 2.167 245 A HA -0.047 4.268 4.320 -0.008 0.000 0.214 245 A C 1.773 179.382 177.584 0.041 0.000 1.151 245 A CA 0.531 52.586 52.037 0.030 0.000 0.735 245 A CB -0.341 18.690 19.000 0.052 0.000 0.802 245 A HN 0.386 nan 8.150 nan 0.000 0.467 246 C N -0.108 119.228 119.300 0.061 0.000 2.613 246 C HA 0.110 4.566 4.460 -0.008 0.000 0.273 246 C C 2.139 177.149 174.990 0.033 0.000 1.304 246 C CA 0.165 59.246 59.018 0.105 0.000 1.702 246 C CB -1.553 26.255 27.740 0.113 0.000 1.792 246 C HN 0.791 nan 8.230 nan 0.000 0.588 247 E N 2.384 122.572 120.200 -0.019 0.000 2.086 247 E HA -0.266 4.080 4.350 -0.008 0.000 0.205 247 E C -0.771 175.790 176.600 -0.066 0.000 1.027 247 E CA 2.066 58.440 56.400 -0.043 0.000 0.830 247 E CB -0.627 29.042 29.700 -0.052 0.000 0.751 247 E HN 0.415 nan 8.360 nan 0.000 0.456 248 P HA -0.173 nan 4.420 nan 0.000 0.208 248 P C 0.883 178.094 177.300 -0.149 0.000 1.189 248 P CA 1.536 64.496 63.100 -0.233 0.000 0.931 248 P CB -0.353 31.063 31.700 -0.473 0.000 0.783 249 Y N -0.512 119.801 120.300 0.021 0.000 2.556 249 Y HA -0.102 4.444 4.550 -0.007 0.000 0.290 249 Y C 1.369 177.313 175.900 0.073 0.000 1.149 249 Y CA 0.590 58.724 58.100 0.058 0.000 1.329 249 Y CB -1.491 37.055 38.460 0.143 0.000 0.975 249 Y HN 0.154 nan 8.280 nan 0.000 0.561 250 Q N 0.166 120.056 119.800 0.150 0.000 2.260 250 Q HA 0.083 4.419 4.340 -0.008 0.000 0.242 250 Q C -0.040 175.980 176.000 0.034 0.000 0.932 250 Q CA -0.572 55.280 55.803 0.082 0.000 0.891 250 Q CB 0.969 29.718 28.738 0.018 0.000 1.222 250 Q HN 0.182 nan 8.270 nan 0.000 0.453 251 D N 0.417 120.820 120.400 0.004 0.000 2.478 251 D HA 0.002 4.638 4.640 -0.008 0.000 0.269 251 D C 0.503 176.770 176.300 -0.054 0.000 1.232 251 D CA 0.082 54.062 54.000 -0.032 0.000 1.059 251 D CB 0.927 41.683 40.800 -0.073 0.000 1.104 251 D HN 0.515 nan 8.370 nan 0.000 0.566 252 E N -0.367 119.796 120.200 -0.063 0.000 2.072 252 E HA -0.143 4.203 4.350 -0.008 0.000 0.191 252 E C 1.209 177.763 176.600 -0.077 0.000 0.985 252 E CA 0.763 57.125 56.400 -0.062 0.000 0.801 252 E CB 0.167 29.833 29.700 -0.057 0.000 0.750 252 E HN 0.363 nan 8.360 nan 0.000 0.452 253 E N -0.301 119.837 120.200 -0.103 0.000 2.511 253 E HA 0.006 4.352 4.350 -0.008 0.000 0.196 253 E C 1.101 177.626 176.600 -0.125 0.000 1.066 253 E CA 0.649 56.976 56.400 -0.122 0.000 0.871 253 E CB 0.527 30.129 29.700 -0.164 0.000 0.863 253 E HN 0.423 nan 8.360 nan 0.000 0.520 254 G N 1.999 110.735 108.800 -0.107 0.000 2.157 254 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.248 254 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.248 254 G C 0.195 175.036 174.900 -0.098 0.000 0.979 254 G CA -0.099 44.942 45.100 -0.098 0.000 0.650 254 G HN 0.225 nan 8.290 nan 0.000 0.529 255 R N -0.217 120.206 120.500 -0.129 0.000 2.401 255 R HA 0.361 4.697 4.340 -0.008 0.000 0.299 255 R C 0.345 176.686 176.300 0.068 0.000 1.064 255 R CA -0.573 55.462 56.100 -0.109 0.000 1.000 255 R CB 0.825 30.878 30.300 -0.413 0.000 0.973 255 R HN 0.239 nan 8.270 nan 0.000 0.438 256 L N 4.916 126.248 121.223 0.182 0.000 2.418 256 L HA 0.043 4.379 4.340 -0.008 0.000 0.274 256 L C 0.508 177.623 176.870 0.408 0.000 1.135 256 L CA 0.647 55.650 54.840 0.272 0.000 0.870 256 L CB 0.531 42.763 42.059 0.288 0.000 1.154 256 L HN 0.682 nan 8.230 nan 0.000 0.462 257 L N 4.518 125.967 121.223 0.377 0.000 2.554 257 L HA 0.180 4.516 4.340 -0.008 0.000 0.225 257 L C 0.577 177.758 176.870 0.518 0.000 1.104 257 L CA -0.104 54.985 54.840 0.415 0.000 0.866 257 L CB -0.302 41.918 42.059 0.268 0.000 1.047 257 L HN 0.628 nan 8.230 nan 0.000 0.468 258 H N 0.643 119.841 119.070 0.214 0.000 2.690 258 H HA 0.091 4.643 4.556 -0.007 0.000 0.289 258 H C 1.078 176.237 175.328 -0.283 0.000 1.089 258 H CA -0.610 55.369 56.048 -0.115 0.000 1.299 258 H CB 0.974 30.327 29.762 -0.682 0.000 1.405 258 H HN -0.003 nan 8.280 nan 0.000 0.463 259 R N 5.682 125.848 120.500 -0.557 0.000 2.097 259 R HA -0.114 4.222 4.340 -0.008 0.000 0.236 259 R C -1.143 174.710 176.300 -0.745 0.000 1.135 259 R CA 1.818 57.231 56.100 -1.146 0.000 0.934 259 R CB -1.248 28.480 30.300 -0.952 0.000 0.846 259 R HN 0.496 nan 8.270 nan 0.000 0.431 260 P HA -0.187 nan 4.420 nan 0.000 0.215 260 P C 1.305 178.314 177.300 -0.486 0.000 1.163 260 P CA 1.298 64.029 63.100 -0.615 0.000 0.894 260 P CB -0.216 31.050 31.700 -0.723 0.000 0.791 261 L N -0.809 120.028 121.223 -0.644 0.000 2.129 261 L HA -0.191 4.145 4.340 -0.008 0.000 0.212 261 L C 2.046 178.840 176.870 -0.127 0.000 1.087 261 L CA 2.066 56.736 54.840 -0.284 0.000 0.757 261 L CB -1.534 40.432 42.059 -0.154 0.000 0.896 261 L HN -0.108 nan 8.230 nan 0.000 0.434 262 A N 0.033 122.766 122.820 -0.145 0.000 1.840 262 A HA -0.196 4.119 4.320 -0.008 0.000 0.214 262 A C 2.122 179.640 177.584 -0.110 0.000 1.198 262 A CA 1.358 53.368 52.037 -0.046 0.000 0.608 262 A CB -0.769 18.209 19.000 -0.038 0.000 0.839 262 A HN 0.692 nan 8.150 nan 0.000 0.443 263 E N -0.836 119.268 120.200 -0.159 0.000 2.204 263 E HA -0.297 4.049 4.350 -0.008 0.000 0.195 263 E C 1.873 178.400 176.600 -0.123 0.000 0.990 263 E CA 1.337 57.654 56.400 -0.138 0.000 0.821 263 E CB -0.699 28.905 29.700 -0.160 0.000 0.750 263 E HN 0.794 nan 8.360 nan 0.000 0.477 264 H N 1.863 120.810 119.070 -0.205 0.000 2.321 264 H HA -0.078 4.474 4.556 -0.007 0.000 0.300 264 H C 2.095 177.301 175.328 -0.204 0.000 1.087 264 H CA 1.939 57.877 56.048 -0.182 0.000 1.319 264 H CB -0.043 29.616 29.762 -0.172 0.000 1.379 264 H HN 0.125 nan 8.280 nan 0.000 0.501 265 V N 0.955 120.827 119.914 -0.070 0.000 2.469 265 V HA -0.213 3.902 4.120 -0.008 0.000 0.251 265 V C 3.047 179.018 176.094 -0.205 0.000 1.064 265 V CA 1.340 63.493 62.300 -0.244 0.000 1.066 265 V CB -0.632 30.754 31.823 -0.727 0.000 0.667 265 V HN 0.237 nan 8.190 nan 0.000 0.461 266 V N 0.812 120.626 119.914 -0.168 0.000 2.407 266 V HA -0.220 3.895 4.120 -0.008 0.000 0.248 266 V C 2.298 178.294 176.094 -0.163 0.000 1.055 266 V CA 2.012 64.230 62.300 -0.137 0.000 1.049 266 V CB -0.822 30.933 31.823 -0.114 0.000 0.662 266 V HN 0.608 nan 8.190 nan 0.000 0.455 267 N N 0.376 118.955 118.700 -0.202 0.000 2.142 267 N HA -0.105 4.630 4.740 -0.008 0.000 0.186 267 N C 1.876 177.267 175.510 -0.198 0.000 1.023 267 N CA 0.896 53.822 53.050 -0.205 0.000 0.852 267 N CB -0.394 37.941 38.487 -0.253 0.000 0.998 267 N HN 0.335 nan 8.380 nan 0.000 0.424 268 R N 1.329 121.690 120.500 -0.232 0.000 2.303 268 R HA -0.028 4.307 4.340 -0.008 0.000 0.225 268 R C 1.846 178.075 176.300 -0.117 0.000 1.114 268 R CA 0.572 56.573 56.100 -0.166 0.000 1.007 268 R CB -0.337 29.881 30.300 -0.138 0.000 0.861 268 R HN 0.539 nan 8.270 nan 0.000 0.471 269 I N -4.842 115.648 120.570 -0.135 0.000 4.526 269 I HA 0.214 4.380 4.170 -0.008 0.000 0.330 269 I C 1.642 177.663 176.117 -0.159 0.000 1.323 269 I CA 0.017 61.230 61.300 -0.146 0.000 1.218 269 I CB 0.156 38.044 38.000 -0.187 0.000 1.233 269 I HN -0.237 nan 8.210 nan 0.000 0.430 270 S N 1.670 117.280 115.700 -0.150 0.000 2.444 270 S HA -0.134 4.332 4.470 -0.008 0.000 0.244 270 S C 1.638 176.161 174.600 -0.128 0.000 1.025 270 S CA 2.249 60.362 58.200 -0.145 0.000 0.995 270 S CB -0.458 62.662 63.200 -0.133 0.000 0.781 270 S HN 0.810 nan 8.310 nan 0.000 0.496 271 G N -1.011 107.720 108.800 -0.115 0.000 2.626 271 G HA2 0.194 4.150 3.960 -0.008 0.000 0.193 271 G HA3 0.194 4.150 3.960 -0.008 0.000 0.193 271 G C -0.072 174.775 174.900 -0.089 0.000 1.195 271 G CA -0.389 44.653 45.100 -0.096 0.000 0.864 271 G HN 0.323 nan 8.290 nan 0.000 0.790 272 Q N 1.547 121.292 119.800 -0.091 0.000 2.414 272 Q HA 0.134 4.469 4.340 -0.008 0.000 0.288 272 Q C -2.121 173.830 176.000 -0.081 0.000 1.086 272 Q CA -0.613 55.144 55.803 -0.076 0.000 0.943 272 Q CB 0.931 29.627 28.738 -0.070 0.000 1.282 272 Q HN 0.271 nan 8.270 nan 0.000 0.438 273 P HA 0.210 nan 4.420 nan 0.000 0.276 273 P C -1.427 175.843 177.300 -0.051 0.000 1.252 273 P CA -0.381 62.688 63.100 -0.050 0.000 0.802 273 P CB 0.766 32.450 31.700 -0.028 0.000 1.035 274 A N 2.769 125.563 122.820 -0.042 0.000 2.267 274 A HA 0.505 4.821 4.320 -0.008 0.000 0.315 274 A C -0.111 177.490 177.584 0.029 0.000 1.297 274 A CA -0.664 51.360 52.037 -0.022 0.000 0.865 274 A CB -0.058 18.914 19.000 -0.047 0.000 1.165 274 A HN 0.336 nan 8.150 nan 0.000 0.513 275 I N 3.844 124.444 120.570 0.050 0.000 2.304 275 I HA 0.140 4.305 4.170 -0.008 0.000 0.291 275 I C 0.160 176.332 176.117 0.091 0.000 1.018 275 I CA -0.390 60.947 61.300 0.062 0.000 1.260 275 I CB 1.152 39.187 38.000 0.057 0.000 1.390 275 I HN 0.302 nan 8.210 nan 0.000 0.475 276 V N 7.428 127.394 119.914 0.086 0.000 2.421 276 V HA 0.021 4.137 4.120 -0.008 0.000 0.271 276 V C 1.588 177.740 176.094 0.096 0.000 1.031 276 V CA 0.267 62.630 62.300 0.104 0.000 1.032 276 V CB 0.450 32.320 31.823 0.077 0.000 1.009 276 V HN 0.947 nan 8.190 nan 0.000 0.477 277 T N 1.112 115.734 114.554 0.113 0.000 2.983 277 T HA 0.111 4.456 4.350 -0.008 0.000 0.250 277 T C 0.751 175.511 174.700 0.100 0.000 1.037 277 T CA 0.282 62.441 62.100 0.097 0.000 1.142 277 T CB 0.266 69.194 68.868 0.099 0.000 0.876 277 T HN 0.508 nan 8.240 nan 0.000 0.455 278 S N 0.093 115.865 115.700 0.121 0.000 2.548 278 S HA 0.673 5.138 4.470 -0.008 0.000 0.286 278 S C -1.983 172.728 174.600 0.186 0.000 1.098 278 S CA -0.766 57.507 58.200 0.122 0.000 0.930 278 S CB 2.023 65.272 63.200 0.083 0.000 1.070 278 S HN 0.492 nan 8.310 nan 0.000 0.480 279 Y N 1.883 122.193 120.300 0.016 0.000 2.313 279 Y HA 0.474 5.019 4.550 -0.008 0.000 0.320 279 Y C -1.810 174.089 175.900 -0.002 0.000 1.171 279 Y CA -0.497 57.603 58.100 -0.000 0.000 1.093 279 Y CB 0.837 39.293 38.460 -0.007 0.000 1.224 279 Y HN 0.724 nan 8.280 nan 0.000 0.421 280 N N 3.615 121.985 118.700 -0.549 0.000 2.238 280 N HA 0.342 5.078 4.740 -0.008 0.000 0.302 280 N C -2.018 173.174 175.510 -0.529 0.000 1.072 280 N CA -0.841 51.968 53.050 -0.401 0.000 0.792 280 N CB 1.914 40.293 38.487 -0.180 0.000 1.425 280 N HN 0.593 nan 8.380 nan 0.000 0.478 281 D N 0.394 120.604 120.400 -0.316 0.000 2.412 281 D HA 0.140 4.775 4.640 -0.008 0.000 0.276 281 D C -1.098 175.153 176.300 -0.082 0.000 1.196 281 D CA -0.462 53.416 54.000 -0.203 0.000 0.905 281 D CB 0.378 41.113 40.800 -0.109 0.000 1.081 281 D HN 0.265 nan 8.370 nan 0.000 0.502 282 K N 1.608 121.967 120.400 -0.068 0.000 2.118 282 K HA 0.541 4.857 4.320 -0.008 0.000 0.267 282 K C -0.712 175.898 176.600 0.017 0.000 0.991 282 K CA -0.875 55.400 56.287 -0.020 0.000 0.916 282 K CB 0.669 33.156 32.500 -0.022 0.000 1.041 282 K HN 0.111 nan 8.250 nan 0.000 0.455 283 R N 2.381 122.901 120.500 0.032 0.000 2.320 283 R HA 0.233 4.568 4.340 -0.008 0.000 0.319 283 R C -1.140 175.202 176.300 0.071 0.000 0.969 283 R CA -0.725 55.411 56.100 0.061 0.000 0.857 283 R CB 0.692 31.022 30.300 0.049 0.000 1.160 283 R HN 0.605 nan 8.270 nan 0.000 0.491 284 E N 1.291 121.556 120.200 0.108 0.000 2.179 284 E HA 0.566 4.911 4.350 -0.008 0.000 0.275 284 E C -0.790 175.918 176.600 0.181 0.000 0.945 284 E CA -0.951 55.513 56.400 0.106 0.000 0.792 284 E CB 1.692 31.430 29.700 0.063 0.000 1.125 284 E HN 0.363 nan 8.360 nan 0.000 0.397 285 S N 1.601 117.388 115.700 0.144 0.000 2.616 285 S HA 0.197 4.662 4.470 -0.008 0.000 0.277 285 S C -0.473 174.255 174.600 0.212 0.000 1.234 285 S CA -0.740 57.569 58.200 0.183 0.000 1.028 285 S CB 1.061 64.334 63.200 0.121 0.000 0.988 285 S HN 0.618 nan 8.310 nan 0.000 0.522 286 E N 1.594 121.982 120.200 0.314 0.000 2.235 286 E HA 0.310 4.656 4.350 -0.008 0.000 0.252 286 E C -0.924 175.933 176.600 0.427 0.000 0.886 286 E CA -0.336 56.278 56.400 0.355 0.000 0.767 286 E CB 0.859 30.876 29.700 0.529 0.000 1.205 286 E HN 0.537 nan 8.360 nan 0.000 0.421 287 S N 1.697 117.508 115.700 0.186 0.000 2.576 287 S HA 0.273 4.739 4.470 -0.008 0.000 0.272 287 S C 0.203 174.639 174.600 -0.274 0.000 1.352 287 S CA -0.271 57.947 58.200 0.029 0.000 1.021 287 S CB 1.145 64.308 63.200 -0.063 0.000 0.887 287 S HN 0.632 nan 8.310 nan 0.000 0.542 288 A N 2.786 125.215 122.820 -0.651 0.000 2.386 288 A HA 0.523 4.838 4.320 -0.008 0.000 0.248 288 A C -2.344 174.683 177.584 -0.928 0.000 1.082 288 A CA -1.314 49.837 52.037 -1.476 0.000 0.789 288 A CB -0.604 17.818 19.000 -0.962 0.000 1.025 288 A HN 0.502 nan 8.150 nan 0.000 0.490 289 P HA 0.265 nan 4.420 nan 0.000 0.270 289 P C -0.324 176.644 177.300 -0.553 0.000 1.223 289 P CA -0.175 62.558 63.100 -0.612 0.000 0.785 289 P CB 0.359 31.731 31.700 -0.547 0.000 0.923 290 L N 2.639 123.577 121.223 -0.474 0.000 2.479 290 L HA 0.305 4.640 4.340 -0.008 0.000 0.248 290 L C -1.928 174.628 176.870 -0.523 0.000 1.205 290 L CA -1.971 52.557 54.840 -0.519 0.000 0.817 290 L CB -0.285 41.432 42.059 -0.571 0.000 1.162 290 L HN 0.237 nan 8.230 nan 0.000 0.486 291 P HA 0.002 nan 4.420 nan 0.000 0.269 291 P C -0.856 176.280 177.300 -0.274 0.000 1.215 291 P CA 0.073 62.940 63.100 -0.389 0.000 0.780 291 P CB 0.253 31.780 31.700 -0.288 0.000 0.898 292 F N 0.446 120.333 119.950 -0.105 0.000 2.518 292 F HA 0.100 4.622 4.527 -0.008 0.000 0.359 292 F C 1.514 177.267 175.800 -0.078 0.000 1.118 292 F CA 0.102 58.048 58.000 -0.090 0.000 1.287 292 F CB 0.427 39.386 39.000 -0.067 0.000 1.132 292 F HN 0.272 nan 8.300 nan 0.000 0.587 293 S N 3.446 119.257 115.700 0.186 0.000 2.654 293 S HA 0.272 4.737 4.470 -0.008 0.000 0.283 293 S C 0.622 175.233 174.600 0.018 0.000 1.180 293 S CA -1.005 57.236 58.200 0.069 0.000 1.021 293 S CB 1.685 64.915 63.200 0.050 0.000 1.018 293 S HN 0.661 nan 8.310 nan 0.000 0.532 294 L N 2.312 123.507 121.223 -0.046 0.000 2.013 294 L HA -0.119 4.217 4.340 -0.008 0.000 0.212 294 L C 2.655 179.463 176.870 -0.104 0.000 1.073 294 L CA 2.757 57.533 54.840 -0.108 0.000 0.753 294 L CB -1.552 40.424 42.059 -0.138 0.000 0.890 294 L HN 1.020 nan 8.230 nan 0.000 0.432 295 S N -0.506 115.157 115.700 -0.061 0.000 2.370 295 S HA -0.184 4.281 4.470 -0.008 0.000 0.226 295 S C 2.140 176.706 174.600 -0.058 0.000 1.033 295 S CA 1.087 59.255 58.200 -0.054 0.000 1.011 295 S CB -1.168 62.017 63.200 -0.024 0.000 0.852 295 S HN 0.557 nan 8.310 nan 0.000 0.457 296 A N 1.935 124.745 122.820 -0.017 0.000 1.902 296 A HA 0.055 4.370 4.320 -0.008 0.000 0.217 296 A C 2.269 179.739 177.584 -0.190 0.000 1.181 296 A CA 1.652 53.709 52.037 0.034 0.000 0.623 296 A CB -0.932 18.207 19.000 0.233 0.000 0.818 296 A HN 0.568 nan 8.150 nan 0.000 0.443 297 L N -0.153 120.799 121.223 -0.452 0.000 2.017 297 L HA -0.190 4.145 4.340 -0.008 0.000 0.208 297 L C 2.415 179.019 176.870 -0.444 0.000 1.073 297 L CA 2.419 56.713 54.840 -0.910 0.000 0.745 297 L CB -0.899 40.737 42.059 -0.706 0.000 0.894 297 L HN 0.512 nan 8.230 nan 0.000 0.432 298 Q N -0.494 119.154 119.800 -0.253 0.000 2.096 298 Q HA -0.206 4.129 4.340 -0.008 0.000 0.204 298 Q C 2.275 178.202 176.000 -0.122 0.000 0.982 298 Q CA 2.243 57.953 55.803 -0.155 0.000 0.850 298 Q CB -0.270 28.401 28.738 -0.111 0.000 0.901 298 Q HN 0.594 nan 8.270 nan 0.000 0.422 299 I N 0.311 120.816 120.570 -0.107 0.000 2.179 299 I HA -0.259 3.906 4.170 -0.008 0.000 0.242 299 I C 2.386 178.459 176.117 -0.073 0.000 1.088 299 I CA 1.109 62.373 61.300 -0.061 0.000 1.357 299 I CB -0.130 37.857 38.000 -0.021 0.000 1.051 299 I HN 0.173 nan 8.210 nan 0.000 0.409 300 E N 1.298 121.432 120.200 -0.109 0.000 2.106 300 E HA -0.156 4.189 4.350 -0.008 0.000 0.192 300 E C 2.082 178.593 176.600 -0.147 0.000 0.984 300 E CA 1.519 57.861 56.400 -0.097 0.000 0.806 300 E CB -0.154 29.517 29.700 -0.048 0.000 0.750 300 E HN 0.410 nan 8.360 nan 0.000 0.458 301 A N 0.602 123.337 122.820 -0.141 0.000 1.969 301 A HA 0.029 4.344 4.320 -0.008 0.000 0.218 301 A C 2.385 179.950 177.584 -0.031 0.000 1.169 301 A CA 1.776 53.794 52.037 -0.031 0.000 0.635 301 A CB -0.835 18.175 19.000 0.018 0.000 0.810 301 A HN 0.358 nan 8.150 nan 0.000 0.445 302 A N 0.227 123.012 122.820 -0.058 0.000 1.858 302 A HA -0.162 4.153 4.320 -0.008 0.000 0.216 302 A C 2.123 179.663 177.584 -0.073 0.000 1.190 302 A CA 1.779 53.788 52.037 -0.047 0.000 0.617 302 A CB -0.475 18.499 19.000 -0.044 0.000 0.827 302 A HN 0.522 nan 8.150 nan 0.000 0.443 303 K N -0.854 119.490 120.400 -0.094 0.000 2.032 303 K HA -0.119 4.196 4.320 -0.008 0.000 0.209 303 K C 2.393 178.887 176.600 -0.176 0.000 1.048 303 K CA 1.350 57.574 56.287 -0.104 0.000 0.927 303 K CB -0.230 32.223 32.500 -0.078 0.000 0.712 303 K HN 0.260 nan 8.250 nan 0.000 0.441 304 R N -0.074 120.230 120.500 -0.326 0.000 2.066 304 R HA -0.033 4.303 4.340 -0.008 0.000 0.232 304 R C 1.852 177.768 176.300 -0.639 0.000 1.131 304 R CA 1.428 57.152 56.100 -0.628 0.000 0.955 304 R CB -0.033 29.595 30.300 -1.120 0.000 0.851 304 R HN 0.260 nan 8.270 nan 0.000 0.432 305 F N -1.651 118.289 119.950 -0.016 0.000 2.706 305 F HA 0.298 4.820 4.527 -0.008 0.000 0.313 305 F C 1.206 176.987 175.800 -0.032 0.000 1.096 305 F CA 0.158 58.146 58.000 -0.020 0.000 1.219 305 F CB 0.870 39.859 39.000 -0.019 0.000 1.051 305 F HN 0.146 nan 8.300 nan 0.000 0.568 306 G N 1.935 110.778 108.800 0.072 0.000 2.160 306 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.251 306 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.251 306 G C -0.050 174.864 174.900 0.023 0.000 1.008 306 G CA -0.235 44.878 45.100 0.023 0.000 0.724 306 G HN 0.283 nan 8.290 nan 0.000 0.514 307 L N 1.667 122.921 121.223 0.052 0.000 2.305 307 L HA 0.489 4.824 4.340 -0.008 0.000 0.281 307 L C 1.469 178.324 176.870 -0.025 0.000 1.085 307 L CA -0.105 54.746 54.840 0.019 0.000 0.813 307 L CB 1.298 43.388 42.059 0.051 0.000 1.157 307 L HN 0.443 nan 8.230 nan 0.000 0.436 308 S N 2.170 117.837 115.700 -0.055 0.000 2.600 308 S HA 0.257 4.723 4.470 -0.008 0.000 0.265 308 S C 1.209 175.767 174.600 -0.071 0.000 1.325 308 S CA -0.130 58.022 58.200 -0.081 0.000 1.002 308 S CB 1.459 64.585 63.200 -0.124 0.000 0.921 308 S HN 0.700 nan 8.310 nan 0.000 0.554 309 A N 0.730 123.507 122.820 -0.072 0.000 1.908 309 A HA -0.144 4.171 4.320 -0.008 0.000 0.218 309 A C 2.273 179.815 177.584 -0.070 0.000 1.181 309 A CA 2.039 54.035 52.037 -0.069 0.000 0.627 309 A CB -1.288 17.676 19.000 -0.060 0.000 0.818 309 A HN 0.897 nan 8.150 nan 0.000 0.445 310 Q N 0.349 120.107 119.800 -0.071 0.000 2.079 310 Q HA -0.131 4.204 4.340 -0.008 0.000 0.200 310 Q C 1.752 177.714 176.000 -0.063 0.000 0.974 310 Q CA 2.201 57.965 55.803 -0.065 0.000 0.840 310 Q CB -0.589 28.109 28.738 -0.067 0.000 0.898 310 Q HN 0.813 nan 8.270 nan 0.000 0.430 311 N N -1.181 117.480 118.700 -0.065 0.000 2.043 311 N HA -0.175 4.561 4.740 -0.008 0.000 0.193 311 N C 1.618 177.098 175.510 -0.050 0.000 1.037 311 N CA 1.567 54.585 53.050 -0.054 0.000 0.851 311 N CB -0.046 38.411 38.487 -0.050 0.000 1.027 311 N HN 0.058 nan 8.380 nan 0.000 0.422 312 V N 1.225 121.106 119.914 -0.055 0.000 2.343 312 V HA -0.182 3.933 4.120 -0.008 0.000 0.247 312 V C 2.181 178.229 176.094 -0.075 0.000 1.051 312 V CA 1.185 63.448 62.300 -0.062 0.000 1.036 312 V CB -0.532 31.244 31.823 -0.078 0.000 0.654 312 V HN 0.309 nan 8.190 nan 0.000 0.451 313 L N 0.488 121.661 121.223 -0.083 0.000 2.046 313 L HA -0.167 4.168 4.340 -0.008 0.000 0.208 313 L C 2.074 178.897 176.870 -0.078 0.000 1.077 313 L CA 2.048 56.830 54.840 -0.097 0.000 0.747 313 L CB -0.991 41.012 42.059 -0.092 0.000 0.896 313 L HN 0.318 nan 8.230 nan 0.000 0.432 314 D N -0.397 119.969 120.400 -0.057 0.000 2.117 314 D HA -0.156 4.479 4.640 -0.008 0.000 0.198 314 D C 2.360 178.641 176.300 -0.032 0.000 0.982 314 D CA 1.729 55.704 54.000 -0.042 0.000 0.828 314 D CB -0.089 40.689 40.800 -0.037 0.000 0.967 314 D HN 0.433 nan 8.370 nan 0.000 0.464 315 I N 0.574 121.126 120.570 -0.029 0.000 2.226 315 I HA -0.278 3.887 4.170 -0.008 0.000 0.245 315 I C 2.480 178.600 176.117 0.004 0.000 1.100 315 I CA 0.667 61.962 61.300 -0.009 0.000 1.374 315 I CB -0.201 37.792 38.000 -0.013 0.000 1.057 315 I HN 0.059 nan 8.210 nan 0.000 0.413 316 C N 0.001 119.287 119.300 -0.025 0.000 2.425 316 C HA -0.154 4.301 4.460 -0.008 0.000 0.277 316 C C 2.858 177.850 174.990 0.002 0.000 1.280 316 C CA 0.613 59.614 59.018 -0.028 0.000 1.744 316 C CB -0.930 26.747 27.740 -0.105 0.000 1.989 316 C HN 0.515 nan 8.230 nan 0.000 0.491 317 Q N 1.107 120.897 119.800 -0.016 0.000 2.096 317 Q HA -0.150 4.185 4.340 -0.008 0.000 0.204 317 Q C 2.360 178.386 176.000 0.043 0.000 0.982 317 Q CA 1.467 57.296 55.803 0.043 0.000 0.850 317 Q CB -0.406 28.335 28.738 0.004 0.000 0.901 317 Q HN 0.599 nan 8.270 nan 0.000 0.422 318 K N 0.242 120.637 120.400 -0.008 0.000 2.002 318 K HA -0.091 4.225 4.320 -0.008 0.000 0.209 318 K C 2.288 178.847 176.600 -0.068 0.000 1.048 318 K CA 0.902 57.142 56.287 -0.078 0.000 0.930 318 K CB -0.429 32.056 32.500 -0.023 0.000 0.714 318 K HN 0.243 nan 8.250 nan 0.000 0.438 319 L N -0.127 121.151 121.223 0.091 0.000 2.079 319 L HA -0.236 4.099 4.340 -0.008 0.000 0.210 319 L C 2.594 179.539 176.870 0.126 0.000 1.081 319 L CA 1.455 56.395 54.840 0.166 0.000 0.752 319 L CB -0.576 41.589 42.059 0.178 0.000 0.896 319 L HN 0.229 nan 8.230 nan 0.000 0.433 320 Y N 0.482 120.764 120.300 -0.030 0.000 2.153 320 Y HA -0.186 4.359 4.550 -0.008 0.000 0.289 320 Y C 2.599 178.467 175.900 -0.055 0.000 1.119 320 Y CA 1.787 59.863 58.100 -0.039 0.000 1.116 320 Y CB -0.159 38.255 38.460 -0.076 0.000 1.004 320 Y HN 0.119 nan 8.280 nan 0.000 0.501 321 E N -0.842 119.142 120.200 -0.360 0.000 2.060 321 E HA -0.093 4.253 4.350 -0.008 0.000 0.189 321 E C 1.846 178.248 176.600 -0.331 0.000 0.974 321 E CA 1.577 57.676 56.400 -0.500 0.000 0.808 321 E CB 0.018 29.553 29.700 -0.274 0.000 0.768 321 E HN 0.502 nan 8.360 nan 0.000 0.453 322 T N 0.111 114.478 114.554 -0.312 0.000 2.770 322 T HA -0.051 4.294 4.350 -0.008 0.000 0.258 322 T C 1.426 175.913 174.700 -0.355 0.000 1.039 322 T CA 1.012 62.881 62.100 -0.385 0.000 1.143 322 T CB -0.227 68.294 68.868 -0.577 0.000 0.866 322 T HN 0.258 nan 8.240 nan 0.000 0.428 323 H N 1.174 120.187 119.070 -0.094 0.000 2.563 323 H HA 0.277 4.828 4.556 -0.008 0.000 0.264 323 H C 0.574 175.833 175.328 -0.115 0.000 0.957 323 H CA 0.273 56.259 56.048 -0.102 0.000 1.173 323 H CB 0.030 29.723 29.762 -0.116 0.000 1.420 323 H HN 0.389 nan 8.280 nan 0.000 0.551 324 K N 0.765 121.142 120.400 -0.037 0.000 3.156 324 K HA -0.176 4.140 4.320 -0.008 0.000 0.266 324 K C 0.573 177.170 176.600 -0.006 0.000 0.966 324 K CA 0.194 56.453 56.287 -0.046 0.000 0.719 324 K CB -1.487 30.972 32.500 -0.069 0.000 1.333 324 K HN 0.318 nan 8.250 nan 0.000 0.468 325 L N -0.237 120.998 121.223 0.019 0.000 2.515 325 L HA 0.257 4.592 4.340 -0.008 0.000 0.223 325 L C 1.253 178.220 176.870 0.163 0.000 1.079 325 L CA 0.245 55.081 54.840 -0.007 0.000 0.857 325 L CB 0.092 42.043 42.059 -0.180 0.000 1.050 325 L HN 0.344 nan 8.230 nan 0.000 0.476 326 I N -3.938 116.739 120.570 0.179 0.000 3.042 326 I HA 0.496 4.662 4.170 -0.008 0.000 0.310 326 I C 0.221 176.465 176.117 0.212 0.000 1.117 326 I CA -0.742 60.660 61.300 0.170 0.000 1.003 326 I CB 1.996 40.077 38.000 0.135 0.000 1.228 326 I HN -0.156 nan 8.210 nan 0.000 0.443 327 T N -0.028 114.632 114.554 0.177 0.000 2.788 327 T HA 0.351 4.696 4.350 -0.008 0.000 0.280 327 T C 0.017 174.725 174.700 0.014 0.000 0.984 327 T CA -0.341 61.885 62.100 0.210 0.000 0.972 327 T CB 0.624 69.655 68.868 0.271 0.000 1.039 327 T HN 0.527 nan 8.240 nan 0.000 0.530 328 F N 3.321 123.117 119.950 -0.256 0.000 2.480 328 F HA 0.083 4.605 4.527 -0.008 0.000 0.409 328 F C -1.270 174.216 175.800 -0.522 0.000 0.979 328 F CA -1.167 56.426 58.000 -0.678 0.000 1.184 328 F CB 0.685 39.389 39.000 -0.494 0.000 0.925 328 F HN 0.436 nan 8.300 nan 0.000 0.543 329 P HA 0.003 nan 4.420 nan 0.000 0.245 329 P C 0.104 176.939 177.300 -0.774 0.000 1.199 329 P CA 0.793 63.422 63.100 -0.785 0.000 0.807 329 P CB 0.307 31.643 31.700 -0.607 0.000 1.002 330 R N 0.273 119.999 120.500 -1.289 0.000 3.534 330 R HA 0.330 4.665 4.340 -0.008 0.000 0.312 330 R C 0.362 176.523 176.300 -0.232 0.000 1.419 330 R CA -0.060 55.664 56.100 -0.627 0.000 1.262 330 R CB -0.024 29.982 30.300 -0.490 0.000 1.437 330 R HN 0.039 nan 8.270 nan 0.000 0.627 331 S N 0.721 116.309 115.700 -0.187 0.000 2.541 331 S HA 0.095 4.561 4.470 -0.008 0.000 0.283 331 S C 0.513 175.129 174.600 0.026 0.000 1.196 331 S CA -0.822 57.387 58.200 0.014 0.000 1.062 331 S CB 1.105 64.336 63.200 0.052 0.000 1.009 331 S HN 0.454 nan 8.310 nan 0.000 0.502 332 D N 1.909 122.359 120.400 0.083 0.000 2.395 332 D HA 0.109 4.744 4.640 -0.008 0.000 0.213 332 D C 0.430 176.779 176.300 0.082 0.000 1.110 332 D CA -0.247 53.792 54.000 0.065 0.000 0.835 332 D CB -0.670 40.170 40.800 0.066 0.000 0.965 332 D HN 0.293 nan 8.370 nan 0.000 0.505 333 C N 0.845 120.208 119.300 0.104 0.000 2.401 333 C HA 0.523 4.978 4.460 -0.008 0.000 0.365 333 C C 1.086 176.132 174.990 0.093 0.000 1.250 333 C CA -0.607 58.488 59.018 0.129 0.000 2.131 333 C CB 0.281 28.115 27.740 0.156 0.000 2.445 333 C HN 0.274 nan 8.230 nan 0.000 0.550 334 R N 2.559 123.107 120.500 0.081 0.000 2.577 334 R HA 0.206 4.541 4.340 -0.008 0.000 0.344 334 R C -1.039 175.028 176.300 -0.389 0.000 1.037 334 R CA 0.017 56.034 56.100 -0.138 0.000 1.102 334 R CB 0.331 30.500 30.300 -0.218 0.000 1.313 334 R HN 0.682 nan 8.270 nan 0.000 0.561 335 Y N 0.068 120.316 120.300 -0.087 0.000 2.650 335 Y HA 0.552 5.098 4.550 -0.008 0.000 0.331 335 Y C 0.166 175.974 175.900 -0.153 0.000 1.082 335 Y CA -0.947 57.063 58.100 -0.149 0.000 1.171 335 Y CB 1.382 39.780 38.460 -0.104 0.000 1.326 335 Y HN -0.217 nan 8.280 nan 0.000 0.513 336 L N 1.924 123.096 121.223 -0.085 0.000 2.388 336 L HA 0.538 4.874 4.340 -0.008 0.000 0.264 336 L C -2.735 174.114 176.870 -0.034 0.000 0.998 336 L CA -2.327 52.393 54.840 -0.200 0.000 0.817 336 L CB 2.466 44.215 42.059 -0.516 0.000 1.338 336 L HN 0.289 nan 8.230 nan 0.000 0.414 337 P HA 0.070 nan 4.420 nan 0.000 0.268 337 P C -0.101 177.376 177.300 0.295 0.000 1.205 337 P CA -0.023 63.105 63.100 0.045 0.000 0.771 337 P CB 0.652 32.315 31.700 -0.061 0.000 0.858 338 E N 1.437 121.805 120.200 0.279 0.000 2.204 338 E HA -0.212 4.133 4.350 -0.008 0.000 0.194 338 E C 1.569 178.347 176.600 0.296 0.000 0.989 338 E CA 0.674 57.266 56.400 0.320 0.000 0.824 338 E CB -0.098 29.705 29.700 0.172 0.000 0.756 338 E HN 0.538 nan 8.360 nan 0.000 0.477 339 E N 0.629 120.993 120.200 0.274 0.000 2.265 339 E HA -0.190 4.155 4.350 -0.008 0.000 0.196 339 E C 1.335 178.100 176.600 0.274 0.000 0.996 339 E CA 0.942 57.483 56.400 0.235 0.000 0.832 339 E CB -0.016 29.809 29.700 0.208 0.000 0.756 339 E HN 0.555 nan 8.360 nan 0.000 0.491 340 H N -1.548 117.663 119.070 0.236 0.000 2.547 340 H HA -0.066 4.485 4.556 -0.008 0.000 0.272 340 H C 1.643 177.092 175.328 0.202 0.000 0.989 340 H CA 0.292 56.505 56.048 0.274 0.000 1.214 340 H CB 0.014 30.004 29.762 0.381 0.000 1.389 340 H HN 0.161 nan 8.280 nan 0.000 0.577 341 F N 2.070 121.956 119.950 -0.107 0.000 2.126 341 F HA -0.200 4.323 4.527 -0.008 0.000 0.299 341 F C 2.512 178.121 175.800 -0.318 0.000 1.096 341 F CA 1.145 58.716 58.000 -0.715 0.000 1.255 341 F CB -0.266 38.230 39.000 -0.840 0.000 0.997 341 F HN 0.049 nan 8.300 nan 0.000 0.479 342 A N -0.240 122.492 122.820 -0.146 0.000 2.070 342 A HA -0.017 4.298 4.320 -0.008 0.000 0.220 342 A C 2.255 179.737 177.584 -0.170 0.000 1.159 342 A CA 1.416 53.362 52.037 -0.152 0.000 0.656 342 A CB -1.575 17.415 19.000 -0.017 0.000 0.800 342 A HN 0.471 nan 8.150 nan 0.000 0.453 343 G N -0.296 108.423 108.800 -0.136 0.000 3.233 343 G HA2 0.113 4.068 3.960 -0.008 0.000 0.227 343 G HA3 0.113 4.068 3.960 -0.008 0.000 0.227 343 G C 1.324 176.173 174.900 -0.086 0.000 1.175 343 G CA 0.389 45.439 45.100 -0.083 0.000 0.781 343 G HN 0.741 nan 8.290 nan 0.000 0.542 344 R N -0.348 120.002 120.500 -0.249 0.000 2.105 344 R HA -0.113 4.223 4.340 -0.008 0.000 0.239 344 R C 1.740 177.857 176.300 -0.306 0.000 1.135 344 R CA 1.388 57.343 56.100 -0.242 0.000 0.967 344 R CB -0.752 29.166 30.300 -0.636 0.000 0.861 344 R HN 0.326 nan 8.270 nan 0.000 0.442 345 H N 1.039 120.009 119.070 -0.167 0.000 2.357 345 H HA 0.078 4.629 4.556 -0.008 0.000 0.301 345 H C 2.336 177.626 175.328 -0.064 0.000 1.082 345 H CA 1.598 57.569 56.048 -0.129 0.000 1.342 345 H CB -0.288 29.398 29.762 -0.126 0.000 1.389 345 H HN 0.452 nan 8.280 nan 0.000 0.511 346 A N 0.928 123.784 122.820 0.060 0.000 1.902 346 A HA -0.097 4.219 4.320 -0.008 0.000 0.217 346 A C 2.838 180.441 177.584 0.032 0.000 1.181 346 A CA 1.543 53.603 52.037 0.039 0.000 0.623 346 A CB -0.806 18.207 19.000 0.021 0.000 0.818 346 A HN 0.202 nan 8.150 nan 0.000 0.443 347 V N -0.111 119.813 119.914 0.016 0.000 2.307 347 V HA -0.308 3.807 4.120 -0.008 0.000 0.245 347 V C 2.629 178.739 176.094 0.026 0.000 1.045 347 V CA 2.233 64.525 62.300 -0.013 0.000 1.024 347 V CB -0.731 31.025 31.823 -0.111 0.000 0.651 347 V HN 0.570 nan 8.190 nan 0.000 0.449 348 M N 0.316 119.951 119.600 0.059 0.000 2.213 348 M HA -0.175 4.300 4.480 -0.008 0.000 0.263 348 M C 2.260 178.603 176.300 0.071 0.000 1.062 348 M CA 1.678 57.025 55.300 0.078 0.000 1.105 348 M CB -0.687 31.925 32.600 0.020 0.000 1.385 348 M HN 0.469 nan 8.290 nan 0.000 0.417 349 N N 1.121 119.855 118.700 0.056 0.000 2.120 349 N HA -0.133 4.603 4.740 -0.008 0.000 0.188 349 N C 1.584 177.131 175.510 0.061 0.000 1.024 349 N CA 1.858 54.935 53.050 0.046 0.000 0.852 349 N CB -0.005 38.503 38.487 0.035 0.000 1.003 349 N HN 0.325 nan 8.380 nan 0.000 0.424 350 A N 1.392 124.272 122.820 0.099 0.000 1.902 350 A HA -0.054 4.261 4.320 -0.008 0.000 0.217 350 A C 2.466 180.213 177.584 0.272 0.000 1.181 350 A CA 1.010 53.159 52.037 0.186 0.000 0.623 350 A CB -0.672 18.455 19.000 0.212 0.000 0.818 350 A HN 0.380 nan 8.150 nan 0.000 0.443 351 I N -0.074 120.641 120.570 0.242 0.000 2.208 351 I HA -0.240 3.926 4.170 -0.008 0.000 0.245 351 I C 2.545 178.776 176.117 0.191 0.000 1.097 351 I CA 1.457 62.933 61.300 0.293 0.000 1.363 351 I CB -0.332 37.790 38.000 0.203 0.000 1.051 351 I HN 0.217 nan 8.210 nan 0.000 0.413 352 S N 0.261 116.021 115.700 0.100 0.000 2.419 352 S HA -0.118 4.347 4.470 -0.008 0.000 0.235 352 S C 2.006 176.593 174.600 -0.021 0.000 1.019 352 S CA 1.102 59.327 58.200 0.043 0.000 0.982 352 S CB -0.155 63.058 63.200 0.021 0.000 0.789 352 S HN 0.255 nan 8.310 nan 0.000 0.490 353 V N 0.801 120.656 119.914 -0.098 0.000 2.379 353 V HA -0.078 4.037 4.120 -0.008 0.000 0.243 353 V C 1.715 177.562 176.094 -0.411 0.000 1.035 353 V CA 1.585 63.702 62.300 -0.304 0.000 1.035 353 V CB -0.643 30.876 31.823 -0.506 0.000 0.673 353 V HN 0.503 nan 8.190 nan 0.000 0.457 354 H N 0.000 119.036 119.070 -0.056 0.000 2.525 354 H HA 0.484 5.035 4.556 -0.008 0.000 0.275 354 H C 1.068 176.369 175.328 -0.045 0.000 0.984 354 H CA 0.822 56.755 56.048 -0.191 0.000 1.264 354 H CB 0.120 29.519 29.762 -0.605 0.000 1.432 354 H HN 0.432 nan 8.280 nan 0.000 0.549 355 A N 1.334 124.283 122.820 0.215 0.000 3.258 355 A HA 0.239 4.555 4.320 -0.008 0.000 0.318 355 A C -1.722 175.936 177.584 0.125 0.000 0.990 355 A CA -1.173 51.000 52.037 0.227 0.000 0.885 355 A CB 0.367 19.578 19.000 0.352 0.000 1.090 355 A HN 0.042 nan 8.150 nan 0.000 0.479 356 P HA -0.201 nan 4.420 nan 0.000 0.219 356 P C 0.174 177.499 177.300 0.042 0.000 1.144 356 P CA 1.305 64.423 63.100 0.030 0.000 0.806 356 P CB 0.290 31.990 31.700 -0.000 0.000 0.771 357 D N -1.053 119.382 120.400 0.059 0.000 2.350 357 D HA 0.100 4.736 4.640 -0.008 0.000 0.213 357 D C 2.012 178.354 176.300 0.069 0.000 1.031 357 D CA 0.204 54.238 54.000 0.057 0.000 0.861 357 D CB 0.049 40.882 40.800 0.056 0.000 0.926 357 D HN 0.274 nan 8.370 nan 0.000 0.520 358 L N -0.217 121.059 121.223 0.088 0.000 2.270 358 L HA 0.020 4.355 4.340 -0.008 0.000 0.210 358 L C 0.280 177.199 176.870 0.081 0.000 1.104 358 L CA 0.636 55.533 54.840 0.095 0.000 0.804 358 L CB 0.187 42.318 42.059 0.121 0.000 0.937 358 L HN -0.048 nan 8.230 nan 0.000 0.450 359 L N -1.237 120.028 121.223 0.070 0.000 2.341 359 L HA 0.506 4.841 4.340 -0.008 0.000 0.267 359 L C -2.163 174.731 176.870 0.039 0.000 1.009 359 L CA -1.659 53.214 54.840 0.055 0.000 0.819 359 L CB 0.819 42.912 42.059 0.056 0.000 1.323 359 L HN -0.249 nan 8.230 nan 0.000 0.425 360 P HA 0.454 nan 4.420 nan 0.000 0.274 360 P C -1.486 175.835 177.300 0.036 0.000 1.237 360 P CA -0.498 62.621 63.100 0.031 0.000 0.793 360 P CB 0.647 32.360 31.700 0.021 0.000 0.977 361 Q N 2.061 121.884 119.800 0.040 0.000 2.350 361 Q HA 0.244 4.579 4.340 -0.008 0.000 0.255 361 Q C -2.055 173.969 176.000 0.041 0.000 0.951 361 Q CA -1.825 54.005 55.803 0.044 0.000 0.751 361 Q CB 1.264 30.039 28.738 0.061 0.000 1.296 361 Q HN 0.141 nan 8.270 nan 0.000 0.453 362 P HA -0.205 nan 4.420 nan 0.000 0.216 362 P C 0.866 178.189 177.300 0.038 0.000 1.150 362 P CA 1.070 64.187 63.100 0.029 0.000 0.843 362 P CB 0.346 32.057 31.700 0.020 0.000 0.787 363 V N 0.167 120.106 119.914 0.042 0.000 2.594 363 V HA -0.126 3.989 4.120 -0.008 0.000 0.253 363 V C 1.569 177.713 176.094 0.083 0.000 1.069 363 V CA 0.924 63.256 62.300 0.053 0.000 1.082 363 V CB -0.907 30.945 31.823 0.048 0.000 0.680 363 V HN -0.074 nan 8.190 nan 0.000 0.469 364 V N 2.128 122.095 119.914 0.088 0.000 2.450 364 V HA 0.115 4.231 4.120 -0.008 0.000 0.281 364 V C -0.017 176.136 176.094 0.098 0.000 1.019 364 V CA 0.150 62.519 62.300 0.115 0.000 1.062 364 V CB 0.666 32.543 31.823 0.090 0.000 0.979 364 V HN 0.390 nan 8.190 nan 0.000 0.477 365 D N 7.170 127.660 120.400 0.149 0.000 2.461 365 D HA 0.376 5.012 4.640 -0.008 0.000 0.240 365 D C -1.727 174.681 176.300 0.179 0.000 1.094 365 D CA -2.289 51.790 54.000 0.133 0.000 0.868 365 D CB 2.294 43.173 40.800 0.132 0.000 1.062 365 D HN 0.167 nan 8.370 nan 0.000 0.530 366 P HA -0.102 nan 4.420 nan 0.000 0.220 366 P C 0.184 177.572 177.300 0.146 0.000 1.144 366 P CA 1.050 64.107 63.100 -0.072 0.000 0.800 366 P CB 0.390 32.055 31.700 -0.057 0.000 0.772 367 D N -1.402 119.121 120.400 0.204 0.000 2.317 367 D HA 0.011 4.646 4.640 -0.008 0.000 0.211 367 D C 0.647 177.131 176.300 0.307 0.000 0.966 367 D CA 0.296 54.445 54.000 0.249 0.000 0.876 367 D CB -0.308 40.585 40.800 0.155 0.000 0.927 367 D HN 0.199 nan 8.370 nan 0.000 0.519 368 I N 1.420 122.181 120.570 0.319 0.000 2.517 368 I HA 0.038 4.203 4.170 -0.008 0.000 0.285 368 I C 0.651 176.904 176.117 0.225 0.000 1.106 368 I CA 0.135 61.571 61.300 0.226 0.000 1.402 368 I CB 0.563 38.675 38.000 0.188 0.000 1.399 368 I HN -0.160 nan 8.210 nan 0.000 0.535 369 R N 6.981 127.469 120.500 -0.019 0.000 2.505 369 R HA 0.162 4.498 4.340 -0.008 0.000 0.284 369 R C 0.158 176.406 176.300 -0.087 0.000 1.324 369 R CA -0.595 55.319 56.100 -0.309 0.000 1.432 369 R CB 0.159 29.956 30.300 -0.838 0.000 1.107 369 R HN 0.769 nan 8.270 nan 0.000 0.587 370 N N 2.564 121.291 118.700 0.045 0.000 2.285 370 N HA -0.096 4.639 4.740 -0.008 0.000 0.278 370 N C 0.807 176.346 175.510 0.049 0.000 1.289 370 N CA 0.141 53.198 53.050 0.013 0.000 0.934 370 N CB 0.195 38.637 38.487 -0.075 0.000 1.048 370 N HN 0.534 nan 8.380 nan 0.000 0.499 371 R N -1.148 119.336 120.500 -0.026 0.000 2.148 371 R HA 0.017 4.352 4.340 -0.008 0.000 0.223 371 R C 2.378 178.684 176.300 0.010 0.000 1.088 371 R CA 1.278 57.382 56.100 0.007 0.000 0.985 371 R CB -1.309 28.988 30.300 -0.005 0.000 0.880 371 R HN 0.676 nan 8.270 nan 0.000 0.451 372 C N 0.729 119.891 119.300 -0.230 0.000 2.411 372 C HA -0.022 4.434 4.460 -0.008 0.000 0.279 372 C C 0.571 175.380 174.990 -0.302 0.000 1.288 372 C CA -0.751 58.004 59.018 -0.438 0.000 1.764 372 C CB -1.233 26.039 27.740 -0.780 0.000 1.974 372 C HN 0.584 nan 8.230 nan 0.000 0.498 373 W N 2.594 123.888 121.300 -0.011 0.000 2.497 373 W HA 0.495 5.150 4.660 -0.008 0.000 0.354 373 W C 0.015 176.550 176.519 0.026 0.000 1.111 373 W CA -0.115 57.237 57.345 0.013 0.000 1.510 373 W CB -0.228 29.204 29.460 -0.046 0.000 1.466 373 W HN 0.295 nan 8.180 nan 0.000 0.409 374 D N 1.999 122.512 120.400 0.189 0.000 2.470 374 D HA 0.052 4.687 4.640 -0.008 0.000 0.233 374 D C 0.338 176.653 176.300 0.026 0.000 1.372 374 D CA -0.418 53.631 54.000 0.082 0.000 0.994 374 D CB 1.079 41.882 40.800 0.005 0.000 1.377 374 D HN 0.106 nan 8.370 nan 0.000 0.586 375 D N 2.020 122.442 120.400 0.036 0.000 2.104 375 D HA -0.127 4.508 4.640 -0.008 0.000 0.194 375 D C 1.498 177.783 176.300 -0.024 0.000 0.994 375 D CA 1.234 55.247 54.000 0.022 0.000 0.830 375 D CB 0.303 41.124 40.800 0.036 0.000 0.959 375 D HN 0.440 nan 8.370 nan 0.000 0.452 376 K N 0.159 120.528 120.400 -0.051 0.000 2.360 376 K HA -0.072 4.243 4.320 -0.008 0.000 0.201 376 K C 1.356 177.876 176.600 -0.132 0.000 1.046 376 K CA 0.776 57.017 56.287 -0.077 0.000 0.940 376 K CB 0.089 32.542 32.500 -0.078 0.000 0.748 376 K HN 0.114 nan 8.250 nan 0.000 0.465 377 K N 0.670 120.944 120.400 -0.211 0.000 2.372 377 K HA 0.116 4.432 4.320 -0.008 0.000 0.200 377 K C -0.449 176.050 176.600 -0.168 0.000 1.022 377 K CA -0.038 56.040 56.287 -0.349 0.000 1.125 377 K CB 0.944 32.876 32.500 -0.947 0.000 0.855 377 K HN -0.127 nan 8.250 nan 0.000 0.524 378 V N 3.364 123.246 119.914 -0.054 0.000 2.383 378 V HA 0.001 4.116 4.120 -0.008 0.000 0.275 378 V C 0.229 176.328 176.094 0.009 0.000 1.036 378 V CA -0.563 61.755 62.300 0.030 0.000 0.889 378 V CB 1.112 32.972 31.823 0.062 0.000 0.985 378 V HN 0.280 nan 8.190 nan 0.000 0.459 379 D N 5.589 126.000 120.400 0.019 0.000 2.428 379 D HA 0.224 4.859 4.640 -0.008 0.000 0.272 379 D C 1.640 177.901 176.300 -0.064 0.000 1.195 379 D CA 0.395 54.389 54.000 -0.011 0.000 1.105 379 D CB -0.146 40.659 40.800 0.008 0.000 1.109 379 D HN 0.390 nan 8.370 nan 0.000 0.433 380 A N -1.253 121.490 122.820 -0.128 0.000 1.969 380 A HA 0.008 4.323 4.320 -0.008 0.000 0.218 380 A C 0.343 177.541 177.584 -0.644 0.000 1.169 380 A CA 1.302 53.116 52.037 -0.372 0.000 0.635 380 A CB -0.897 17.845 19.000 -0.430 0.000 0.810 380 A HN 0.598 nan 8.150 nan 0.000 0.445 381 H N -2.714 116.329 119.070 -0.045 0.000 2.941 381 H HA 0.605 5.156 4.556 -0.008 0.000 0.344 381 H C -0.176 175.148 175.328 -0.007 0.000 1.235 381 H CA -0.469 55.526 56.048 -0.088 0.000 1.149 381 H CB 1.018 30.734 29.762 -0.078 0.000 1.885 381 H HN 0.492 nan 8.280 nan 0.000 0.558 382 H N -0.529 118.639 119.070 0.163 0.000 2.771 382 H HA 0.787 5.339 4.556 -0.008 0.000 0.344 382 H C -0.403 174.967 175.328 0.070 0.000 1.260 382 H CA -1.145 54.946 56.048 0.071 0.000 1.276 382 H CB 1.028 30.776 29.762 -0.022 0.000 1.881 382 H HN 0.730 nan 8.280 nan 0.000 0.615 383 A N 0.898 123.863 122.820 0.241 0.000 2.492 383 A HA 0.213 4.529 4.320 -0.008 0.000 0.236 383 A C 0.474 178.166 177.584 0.179 0.000 1.078 383 A CA -0.295 51.821 52.037 0.132 0.000 0.773 383 A CB -0.521 18.484 19.000 0.009 0.000 1.023 383 A HN 0.573 nan 8.150 nan 0.000 0.504 384 I N 2.094 122.722 120.570 0.096 0.000 2.379 384 I HA 0.314 4.479 4.170 -0.008 0.000 0.290 384 I C 0.192 176.372 176.117 0.104 0.000 1.063 384 I CA 0.339 61.684 61.300 0.075 0.000 1.351 384 I CB -0.361 37.654 38.000 0.024 0.000 1.410 384 I HN 0.558 nan 8.210 nan 0.000 0.505 385 I N 4.518 125.151 120.570 0.106 0.000 3.174 385 I HA 0.721 4.887 4.170 -0.008 0.000 0.313 385 I C -2.891 173.205 176.117 -0.036 0.000 1.155 385 I CA -2.924 58.395 61.300 0.031 0.000 0.977 385 I CB 1.944 39.971 38.000 0.044 0.000 1.248 385 I HN 0.136 nan 8.210 nan 0.000 0.453 386 P HA 0.191 nan 4.420 nan 0.000 0.272 386 P C -0.544 176.734 177.300 -0.037 0.000 1.230 386 P CA -0.058 62.984 63.100 -0.096 0.000 0.788 386 P CB 0.641 32.235 31.700 -0.177 0.000 0.949 387 T N -2.258 112.333 114.554 0.063 0.000 2.897 387 T HA 0.536 4.881 4.350 -0.008 0.000 0.278 387 T C 0.936 175.667 174.700 0.051 0.000 0.981 387 T CA -0.546 61.594 62.100 0.066 0.000 0.973 387 T CB 0.797 69.715 68.868 0.083 0.000 1.092 387 T HN 0.264 nan 8.240 nan 0.000 0.543 388 A N 0.034 122.881 122.820 0.046 0.000 2.276 388 A HA 0.273 4.589 4.320 -0.008 0.000 0.212 388 A C 1.230 178.855 177.584 0.068 0.000 1.230 388 A CA -0.240 51.825 52.037 0.048 0.000 0.844 388 A CB -0.726 18.290 19.000 0.028 0.000 0.860 388 A HN 0.756 nan 8.150 nan 0.000 0.486 389 R N 0.485 121.028 120.500 0.072 0.000 2.457 389 R HA 0.199 4.534 4.340 -0.008 0.000 0.335 389 R C 0.438 176.857 176.300 0.198 0.000 1.003 389 R CA 0.839 56.988 56.100 0.083 0.000 1.003 389 R CB -0.174 30.142 30.300 0.028 0.000 0.950 389 R HN 0.138 nan 8.270 nan 0.000 0.428 390 S N 1.753 117.537 115.700 0.140 0.000 2.470 390 S HA -0.001 4.465 4.470 -0.008 0.000 0.222 390 S C 0.377 175.006 174.600 0.050 0.000 1.024 390 S CA 0.230 58.497 58.200 0.111 0.000 0.931 390 S CB 0.151 63.373 63.200 0.036 0.000 0.791 390 S HN 0.705 nan 8.310 nan 0.000 0.513 391 S N 2.361 118.102 115.700 0.068 0.000 2.626 391 S HA 0.270 4.735 4.470 -0.008 0.000 0.303 391 S C 0.289 174.914 174.600 0.041 0.000 1.256 391 S CA -0.413 57.807 58.200 0.034 0.000 1.069 391 S CB 0.067 63.290 63.200 0.039 0.000 0.807 391 S HN 0.453 nan 8.310 nan 0.000 0.500 392 A N 5.157 127.941 122.820 -0.060 0.000 2.520 392 A HA 0.495 4.810 4.320 -0.008 0.000 0.245 392 A C -0.246 177.323 177.584 -0.026 0.000 1.072 392 A CA -0.054 51.910 52.037 -0.121 0.000 0.761 392 A CB -0.197 18.727 19.000 -0.127 0.000 1.004 392 A HN 0.755 nan 8.150 nan 0.000 0.499 393 I N 1.780 122.352 120.570 0.003 0.000 2.582 393 I HA 0.237 4.402 4.170 -0.008 0.000 0.292 393 I C -0.122 175.932 176.117 -0.104 0.000 1.066 393 I CA -0.455 60.822 61.300 -0.038 0.000 1.053 393 I CB 2.178 40.135 38.000 -0.071 0.000 1.241 393 I HN 0.726 nan 8.210 nan 0.000 0.421 394 N N 5.961 124.587 118.700 -0.124 0.000 2.430 394 N HA 0.517 5.253 4.740 -0.008 0.000 0.265 394 N C -1.380 174.013 175.510 -0.196 0.000 1.100 394 N CA 0.031 53.007 53.050 -0.124 0.000 0.961 394 N CB 0.478 38.917 38.487 -0.079 0.000 1.075 394 N HN 0.455 nan 8.380 nan 0.000 0.478 395 L N 1.403 122.517 121.223 -0.181 0.000 2.322 395 L HA 0.540 4.876 4.340 -0.008 0.000 0.269 395 L C 1.051 177.858 176.870 -0.105 0.000 1.012 395 L CA -1.098 53.624 54.840 -0.197 0.000 0.815 395 L CB 1.666 43.607 42.059 -0.197 0.000 1.295 395 L HN 0.557 nan 8.230 nan 0.000 0.438 396 T N -3.056 111.454 114.554 -0.073 0.000 2.754 396 T HA 0.157 4.503 4.350 -0.008 0.000 0.286 396 T C 0.869 175.532 174.700 -0.062 0.000 0.997 396 T CA -0.553 61.517 62.100 -0.051 0.000 0.982 396 T CB 0.868 69.718 68.868 -0.030 0.000 1.027 396 T HN 0.664 nan 8.240 nan 0.000 0.529 397 E N 0.652 120.812 120.200 -0.065 0.000 2.058 397 E HA -0.189 4.157 4.350 -0.008 0.000 0.194 397 E C 2.222 178.745 176.600 -0.128 0.000 0.997 397 E CA 1.553 57.899 56.400 -0.090 0.000 0.801 397 E CB -0.341 29.307 29.700 -0.086 0.000 0.746 397 E HN 0.691 nan 8.360 nan 0.000 0.450 398 N N 0.660 119.292 118.700 -0.114 0.000 2.084 398 N HA -0.171 4.564 4.740 -0.008 0.000 0.190 398 N C 1.819 177.274 175.510 -0.091 0.000 1.030 398 N CA 0.968 53.939 53.050 -0.132 0.000 0.849 398 N CB -0.016 38.420 38.487 -0.086 0.000 1.012 398 N HN 0.179 nan 8.380 nan 0.000 0.423 399 E N 0.836 121.010 120.200 -0.044 0.000 2.085 399 E HA -0.189 4.156 4.350 -0.008 0.000 0.194 399 E C 2.104 178.716 176.600 0.020 0.000 0.994 399 E CA 1.083 57.484 56.400 0.002 0.000 0.801 399 E CB -0.104 29.601 29.700 0.007 0.000 0.743 399 E HN 0.386 nan 8.360 nan 0.000 0.453 400 A N 1.610 124.417 122.820 -0.022 0.000 1.902 400 A HA -0.243 4.072 4.320 -0.008 0.000 0.217 400 A C 1.955 179.560 177.584 0.035 0.000 1.181 400 A CA 1.603 53.648 52.037 0.014 0.000 0.623 400 A CB -0.302 18.680 19.000 -0.029 0.000 0.818 400 A HN 0.057 nan 8.150 nan 0.000 0.443 401 K N -0.557 119.781 120.400 -0.104 0.000 2.057 401 K HA -0.050 4.265 4.320 -0.008 0.000 0.206 401 K C 1.891 178.471 176.600 -0.032 0.000 1.050 401 K CA 1.408 57.560 56.287 -0.225 0.000 0.935 401 K CB -0.348 31.694 32.500 -0.764 0.000 0.715 401 K HN 0.306 nan 8.250 nan 0.000 0.439 402 V N 0.583 120.491 119.914 -0.010 0.000 2.307 402 V HA -0.251 3.865 4.120 -0.008 0.000 0.245 402 V C 2.043 178.199 176.094 0.104 0.000 1.045 402 V CA 1.567 63.903 62.300 0.060 0.000 1.024 402 V CB -0.546 31.292 31.823 0.024 0.000 0.651 402 V HN 0.261 nan 8.190 nan 0.000 0.449 403 Y N 1.742 122.056 120.300 0.023 0.000 2.128 403 Y HA -0.300 4.245 4.550 -0.008 0.000 0.284 403 Y C 2.699 178.654 175.900 0.090 0.000 1.154 403 Y CA 2.274 60.401 58.100 0.045 0.000 1.149 403 Y CB -0.468 38.005 38.460 0.020 0.000 0.976 403 Y HN 0.295 nan 8.280 nan 0.000 0.505 404 N N 0.462 119.274 118.700 0.187 0.000 2.061 404 N HA -0.216 4.519 4.740 -0.008 0.000 0.193 404 N C 1.883 177.460 175.510 0.111 0.000 1.030 404 N CA 1.744 54.880 53.050 0.143 0.000 0.856 404 N CB -0.460 38.135 38.487 0.181 0.000 1.023 404 N HN 0.436 nan 8.380 nan 0.000 0.424 405 L N 1.546 122.874 121.223 0.175 0.000 2.042 405 L HA -0.045 4.291 4.340 -0.008 0.000 0.210 405 L C 2.350 179.415 176.870 0.325 0.000 1.076 405 L CA 1.180 56.181 54.840 0.267 0.000 0.749 405 L CB -0.687 41.525 42.059 0.254 0.000 0.893 405 L HN 0.223 nan 8.230 nan 0.000 0.432 406 I N -1.291 119.381 120.570 0.170 0.000 2.202 406 I HA -0.290 3.875 4.170 -0.008 0.000 0.242 406 I C 2.524 178.643 176.117 0.003 0.000 1.091 406 I CA 1.143 62.535 61.300 0.153 0.000 1.368 406 I CB -0.550 37.441 38.000 -0.015 0.000 1.058 406 I HN 0.263 nan 8.210 nan 0.000 0.410 407 A N 0.723 123.429 122.820 -0.191 0.000 1.877 407 A HA -0.248 4.067 4.320 -0.008 0.000 0.216 407 A C 2.451 180.086 177.584 0.085 0.000 1.186 407 A CA 1.784 53.741 52.037 -0.134 0.000 0.620 407 A CB -0.680 18.170 19.000 -0.249 0.000 0.822 407 A HN 0.331 nan 8.150 nan 0.000 0.443 408 R N -0.901 119.651 120.500 0.088 0.000 2.083 408 R HA -0.241 4.095 4.340 -0.008 0.000 0.237 408 R C 2.396 178.740 176.300 0.074 0.000 1.137 408 R CA 2.056 58.225 56.100 0.115 0.000 0.951 408 R CB -0.296 30.084 30.300 0.133 0.000 0.851 408 R HN 0.547 nan 8.270 nan 0.000 0.434 409 Q N -0.575 119.225 119.800 -0.001 0.000 2.135 409 Q HA -0.222 4.113 4.340 -0.008 0.000 0.204 409 Q C 1.701 177.620 176.000 -0.134 0.000 0.981 409 Q CA 1.927 57.594 55.803 -0.226 0.000 0.856 409 Q CB -0.429 27.916 28.738 -0.655 0.000 0.902 409 Q HN 0.520 nan 8.270 nan 0.000 0.425 410 Y N -0.086 120.153 120.300 -0.102 0.000 2.114 410 Y HA -0.164 4.381 4.550 -0.008 0.000 0.284 410 Y C 1.599 177.588 175.900 0.148 0.000 1.143 410 Y CA 1.701 59.797 58.100 -0.006 0.000 1.135 410 Y CB -0.211 38.284 38.460 0.058 0.000 0.980 410 Y HN 0.119 nan 8.280 nan 0.000 0.499 411 L N -0.330 121.029 121.223 0.227 0.000 2.127 411 L HA -0.285 4.050 4.340 -0.008 0.000 0.211 411 L C 2.454 179.427 176.870 0.171 0.000 1.089 411 L CA 1.522 56.505 54.840 0.238 0.000 0.757 411 L CB -0.558 41.629 42.059 0.213 0.000 0.899 411 L HN 0.364 nan 8.230 nan 0.000 0.434 412 M N -0.940 118.691 119.600 0.052 0.000 2.267 412 M HA -0.200 4.276 4.480 -0.008 0.000 0.263 412 M C 2.090 178.331 176.300 -0.098 0.000 1.063 412 M CA 1.283 56.593 55.300 0.017 0.000 1.090 412 M CB -0.284 32.268 32.600 -0.079 0.000 1.392 412 M HN 0.256 nan 8.290 nan 0.000 0.422 413 Q N -0.378 119.273 119.800 -0.248 0.000 2.364 413 Q HA -0.048 4.287 4.340 -0.008 0.000 0.207 413 Q C 0.918 176.631 176.000 -0.478 0.000 0.970 413 Q CA 1.254 56.784 55.803 -0.454 0.000 0.888 413 Q CB -0.287 28.024 28.738 -0.712 0.000 0.951 413 Q HN 0.547 nan 8.270 nan 0.000 0.469 414 F N -0.946 118.995 119.950 -0.015 0.000 2.684 414 F HA 0.185 4.707 4.527 -0.008 0.000 0.298 414 F C 0.323 176.156 175.800 0.056 0.000 1.120 414 F CA -0.579 57.447 58.000 0.045 0.000 1.332 414 F CB 0.491 39.502 39.000 0.018 0.000 0.986 414 F HN -0.160 nan 8.300 nan 0.000 0.524 415 C N 2.117 121.515 119.300 0.163 0.000 2.435 415 C HA 0.518 4.974 4.460 -0.008 0.000 0.333 415 C C -1.851 173.233 174.990 0.157 0.000 1.202 415 C CA -1.680 57.441 59.018 0.172 0.000 1.830 415 C CB 1.679 29.548 27.740 0.214 0.000 2.326 415 C HN 0.118 nan 8.230 nan 0.000 0.507 416 P HA 0.117 nan 4.420 nan 0.000 0.272 416 P C -0.726 176.693 177.300 0.198 0.000 1.230 416 P CA 0.118 63.294 63.100 0.126 0.000 0.788 416 P CB 0.555 32.303 31.700 0.081 0.000 0.949 417 D N -0.048 120.464 120.400 0.186 0.000 2.449 417 D HA 0.187 4.822 4.640 -0.008 0.000 0.236 417 D C 0.539 176.943 176.300 0.174 0.000 1.149 417 D CA 0.434 54.600 54.000 0.277 0.000 0.878 417 D CB 0.388 41.299 40.800 0.186 0.000 1.198 417 D HN 0.389 nan 8.370 nan 0.000 0.446 418 A N 1.374 124.296 122.820 0.169 0.000 2.371 418 A HA 0.444 4.760 4.320 -0.008 0.000 0.257 418 A C -0.236 177.331 177.584 -0.028 0.000 1.089 418 A CA -0.501 51.453 52.037 -0.137 0.000 0.794 418 A CB 0.672 19.453 19.000 -0.365 0.000 1.029 418 A HN 0.316 nan 8.150 nan 0.000 0.488 419 V N 2.218 122.003 119.914 -0.214 0.000 2.487 419 V HA 0.513 4.628 4.120 -0.008 0.000 0.298 419 V C -0.968 174.974 176.094 -0.254 0.000 1.028 419 V CA -0.238 62.014 62.300 -0.081 0.000 0.860 419 V CB 0.947 32.742 31.823 -0.046 0.000 0.991 419 V HN 0.717 nan 8.190 nan 0.000 0.427 420 F N 2.976 122.912 119.950 -0.022 0.000 2.523 420 F HA 0.714 5.237 4.527 -0.008 0.000 0.329 420 F C 0.593 176.404 175.800 0.019 0.000 1.061 420 F CA -0.957 57.035 58.000 -0.014 0.000 0.967 420 F CB 1.734 40.726 39.000 -0.012 0.000 1.218 420 F HN 0.236 nan 8.300 nan 0.000 0.480 421 R N 1.571 122.214 120.500 0.239 0.000 2.388 421 R HA 0.352 4.687 4.340 -0.008 0.000 0.314 421 R C -1.009 175.374 176.300 0.137 0.000 0.959 421 R CA -0.799 55.395 56.100 0.157 0.000 0.851 421 R CB 1.653 32.039 30.300 0.144 0.000 1.168 421 R HN 0.502 nan 8.270 nan 0.000 0.472 422 K N 2.192 122.636 120.400 0.074 0.000 2.211 422 K HA 0.293 4.609 4.320 -0.008 0.000 0.275 422 K C -0.825 175.747 176.600 -0.046 0.000 1.024 422 K CA -0.382 55.921 56.287 0.026 0.000 0.887 422 K CB 1.700 34.203 32.500 0.006 0.000 1.084 422 K HN 0.459 nan 8.250 nan 0.000 0.463 423 C N 4.472 123.732 119.300 -0.067 0.000 2.301 423 C HA 0.502 4.957 4.460 -0.008 0.000 0.323 423 C C -0.679 174.218 174.990 -0.155 0.000 1.265 423 C CA -0.473 58.443 59.018 -0.169 0.000 1.503 423 C CB 0.010 27.663 27.740 -0.144 0.000 2.195 423 C HN 0.543 nan 8.230 nan 0.000 0.477 424 V N 8.220 128.009 119.914 -0.208 0.000 2.378 424 V HA 0.486 4.601 4.120 -0.008 0.000 0.288 424 V C -0.142 175.892 176.094 -0.099 0.000 1.016 424 V CA -0.260 61.972 62.300 -0.113 0.000 0.840 424 V CB 1.335 33.113 31.823 -0.074 0.000 0.994 424 V HN 0.749 nan 8.190 nan 0.000 0.431 425 I N 4.090 124.657 120.570 -0.005 0.000 2.382 425 I HA 0.436 4.601 4.170 -0.008 0.000 0.285 425 I C 0.007 176.214 176.117 0.150 0.000 1.007 425 I CA -0.270 61.089 61.300 0.098 0.000 1.142 425 I CB 1.740 39.769 38.000 0.049 0.000 1.289 425 I HN 0.654 nan 8.210 nan 0.000 0.453 426 E N 7.456 127.751 120.200 0.158 0.000 2.134 426 E HA 0.580 4.926 4.350 -0.008 0.000 0.278 426 E C -1.208 175.515 176.600 0.206 0.000 0.959 426 E CA -0.487 56.020 56.400 0.178 0.000 0.783 426 E CB 1.244 31.022 29.700 0.130 0.000 1.095 426 E HN 0.525 nan 8.360 nan 0.000 0.399 427 L N 2.617 124.000 121.223 0.266 0.000 2.299 427 L HA 0.603 4.938 4.340 -0.008 0.000 0.268 427 L C -0.449 176.579 176.870 0.263 0.000 1.012 427 L CA -1.034 53.953 54.840 0.244 0.000 0.816 427 L CB 1.528 43.727 42.059 0.233 0.000 1.355 427 L HN 0.563 nan 8.230 nan 0.000 0.457 428 D N -0.452 120.068 120.400 0.200 0.000 2.964 428 D HA 0.587 5.222 4.640 -0.008 0.000 0.234 428 D C -0.774 175.609 176.300 0.139 0.000 1.223 428 D CA -0.358 53.763 54.000 0.201 0.000 0.889 428 D CB 1.565 42.449 40.800 0.140 0.000 1.609 428 D HN 0.216 nan 8.370 nan 0.000 0.523 429 I N 1.646 122.323 120.570 0.177 0.000 4.499 429 I HA 0.479 4.644 4.170 -0.008 0.000 0.204 429 I C 1.899 178.077 176.117 0.102 0.000 0.872 429 I CA -0.547 60.803 61.300 0.082 0.000 1.678 429 I CB -0.886 37.130 38.000 0.027 0.000 1.189 429 I HN 0.558 nan 8.210 nan 0.000 0.376 430 A N 1.007 123.877 122.820 0.083 0.000 1.952 430 A HA -0.194 4.122 4.320 -0.008 0.000 0.206 430 A C 1.208 178.861 177.584 0.114 0.000 1.213 430 A CA 1.890 53.970 52.037 0.072 0.000 0.690 430 A CB -0.706 18.322 19.000 0.047 0.000 0.854 430 A HN 0.514 nan 8.150 nan 0.000 0.485 431 K N 1.434 121.916 120.400 0.136 0.000 2.307 431 K HA 0.316 4.632 4.320 -0.008 0.000 0.240 431 K C 0.413 177.161 176.600 0.246 0.000 1.214 431 K CA 0.210 56.597 56.287 0.167 0.000 1.149 431 K CB -1.043 31.561 32.500 0.173 0.000 1.668 431 K HN 0.398 nan 8.250 nan 0.000 0.314 432 G N 4.253 113.205 108.800 0.253 0.000 2.608 432 G HA2 -0.096 3.859 3.960 -0.008 0.000 0.283 432 G HA3 -0.096 3.859 3.960 -0.008 0.000 0.283 432 G C -0.383 174.711 174.900 0.324 0.000 0.648 432 G CA -0.117 45.195 45.100 0.355 0.000 2.117 432 G HN 0.320 nan 8.290 nan 0.000 0.545 433 K N 2.024 122.588 120.400 0.273 0.000 2.533 433 K HA 0.355 4.670 4.320 -0.008 0.000 0.207 433 K C -0.907 175.629 176.600 -0.106 0.000 1.052 433 K CA -0.520 55.828 56.287 0.101 0.000 1.030 433 K CB 0.495 33.029 32.500 0.057 0.000 1.522 433 K HN 0.283 nan 8.250 nan 0.000 0.543 434 F N 0.355 120.435 119.950 0.217 0.000 2.556 434 F HA 0.484 5.007 4.527 -0.007 0.000 0.314 434 F C 0.175 176.077 175.800 0.170 0.000 1.106 434 F CA -1.226 56.901 58.000 0.213 0.000 0.911 434 F CB 2.099 41.224 39.000 0.209 0.000 1.190 434 F HN 0.010 nan 8.300 nan 0.000 0.448 435 V N 0.020 120.129 119.914 0.325 0.000 2.925 435 V HA 1.009 5.124 4.120 -0.008 0.000 0.311 435 V C -1.219 175.018 176.094 0.238 0.000 1.104 435 V CA -1.081 61.357 62.300 0.230 0.000 0.954 435 V CB 1.419 33.319 31.823 0.129 0.000 1.022 435 V HN 1.043 nan 8.190 nan 0.000 0.427 436 A N 3.150 126.086 122.820 0.193 0.000 2.374 436 A HA 0.898 5.213 4.320 -0.008 0.000 0.305 436 A C -0.553 177.072 177.584 0.068 0.000 1.053 436 A CA -0.803 51.337 52.037 0.170 0.000 0.726 436 A CB 1.627 20.764 19.000 0.228 0.000 1.229 436 A HN 0.942 nan 8.150 nan 0.000 0.431 437 K N 0.256 120.692 120.400 0.061 0.000 2.350 437 K HA 0.885 5.200 4.320 -0.008 0.000 0.241 437 K C -0.892 175.724 176.600 0.027 0.000 0.994 437 K CA -0.706 55.596 56.287 0.024 0.000 0.839 437 K CB 2.686 35.204 32.500 0.029 0.000 1.244 437 K HN 1.152 nan 8.250 nan 0.000 0.443 438 A N 1.995 124.827 122.820 0.020 0.000 2.521 438 A HA 0.336 4.651 4.320 -0.008 0.000 0.298 438 A C -1.423 176.209 177.584 0.081 0.000 1.044 438 A CA -0.813 51.252 52.037 0.046 0.000 0.911 438 A CB 0.849 19.858 19.000 0.016 0.000 1.376 438 A HN 0.671 nan 8.150 nan 0.000 0.392 439 R N 1.321 121.898 120.500 0.129 0.000 2.338 439 R HA 0.669 5.004 4.340 -0.008 0.000 0.317 439 R C -1.563 174.934 176.300 0.328 0.000 0.968 439 R CA -0.379 55.839 56.100 0.196 0.000 0.849 439 R CB 1.808 32.189 30.300 0.135 0.000 1.128 439 R HN 0.567 nan 8.270 nan 0.000 0.448 440 F N 2.864 122.897 119.950 0.138 0.000 2.540 440 F HA 0.321 4.843 4.527 -0.007 0.000 0.317 440 F C -0.931 174.860 175.800 -0.016 0.000 1.104 440 F CA -1.533 56.508 58.000 0.068 0.000 0.913 440 F CB 1.478 40.487 39.000 0.015 0.000 1.170 440 F HN 0.304 nan 8.300 nan 0.000 0.450 441 L N 6.313 127.108 121.223 -0.713 0.000 2.342 441 L HA 0.474 4.809 4.340 -0.008 0.000 0.285 441 L C 0.478 176.901 176.870 -0.745 0.000 1.095 441 L CA 0.446 54.752 54.840 -0.890 0.000 0.843 441 L CB 0.162 41.708 42.059 -0.854 0.000 1.201 441 L HN 0.789 nan 8.230 nan 0.000 0.445 442 A N 4.021 126.580 122.820 -0.435 0.000 1.887 442 A HA 0.104 4.420 4.320 -0.008 0.000 0.212 442 A C 0.742 178.191 177.584 -0.225 0.000 1.198 442 A CA 0.334 52.249 52.037 -0.204 0.000 0.628 442 A CB -0.136 18.834 19.000 -0.049 0.000 0.847 442 A HN 0.647 nan 8.150 nan 0.000 0.449 443 E N -0.742 119.297 120.200 -0.268 0.000 2.141 443 E HA 0.634 4.980 4.350 -0.008 0.000 0.259 443 E C 0.636 177.048 176.600 -0.315 0.000 0.883 443 E CA 0.252 56.521 56.400 -0.218 0.000 0.744 443 E CB 1.221 30.842 29.700 -0.132 0.000 1.150 443 E HN 0.283 nan 8.360 nan 0.000 0.420 444 A N 4.086 126.723 122.820 -0.305 0.000 1.873 444 A HA 0.059 4.374 4.320 -0.008 0.000 0.218 444 A C 1.638 179.001 177.584 -0.368 0.000 1.193 444 A CA 1.800 53.620 52.037 -0.362 0.000 0.629 444 A CB -1.493 17.347 19.000 -0.266 0.000 0.826 444 A HN 1.066 nan 8.150 nan 0.000 0.447 445 G N -1.307 107.367 108.800 -0.210 0.000 2.574 445 G HA2 -0.401 3.554 3.960 -0.008 0.000 0.286 445 G HA3 -0.401 3.554 3.960 -0.008 0.000 0.286 445 G C 0.929 175.773 174.900 -0.094 0.000 1.212 445 G CA 1.233 46.267 45.100 -0.111 0.000 0.979 445 G HN 1.364 nan 8.290 nan 0.000 0.557 446 W N 1.002 122.289 121.300 -0.020 0.000 2.350 446 W HA -0.059 4.597 4.660 -0.007 0.000 0.289 446 W C 2.129 178.638 176.519 -0.015 0.000 1.215 446 W CA 1.450 58.786 57.345 -0.014 0.000 1.236 446 W CB -0.933 28.514 29.460 -0.023 0.000 1.130 446 W HN 0.449 nan 8.180 nan 0.000 0.541 447 R N 0.797 120.765 120.500 -0.887 0.000 2.226 447 R HA -0.124 4.211 4.340 -0.008 0.000 0.246 447 R C 2.009 178.122 176.300 -0.311 0.000 1.161 447 R CA 2.000 57.613 56.100 -0.811 0.000 0.997 447 R CB -1.170 28.611 30.300 -0.866 0.000 0.870 447 R HN 0.267 nan 8.270 nan 0.000 0.465 448 T N 1.287 115.724 114.554 -0.195 0.000 2.833 448 T HA -0.088 4.257 4.350 -0.008 0.000 0.269 448 T C 1.648 176.336 174.700 -0.019 0.000 1.054 448 T CA 0.834 62.877 62.100 -0.093 0.000 1.135 448 T CB -0.057 68.778 68.868 -0.054 0.000 0.869 448 T HN 0.055 nan 8.240 nan 0.000 0.466 449 L N 0.307 121.554 121.223 0.041 0.000 2.465 449 L HA 0.214 4.550 4.340 -0.008 0.000 0.224 449 L C 0.859 177.779 176.870 0.083 0.000 1.145 449 L CA 0.695 55.587 54.840 0.086 0.000 0.834 449 L CB -0.909 41.235 42.059 0.142 0.000 0.944 449 L HN 0.250 nan 8.230 nan 0.000 0.451 450 L N -0.978 120.275 121.223 0.050 0.000 2.453 450 L HA 0.294 4.629 4.340 -0.008 0.000 0.261 450 L C 1.267 178.151 176.870 0.023 0.000 1.179 450 L CA -0.251 54.618 54.840 0.047 0.000 0.813 450 L CB 0.196 42.257 42.059 0.003 0.000 1.110 450 L HN 0.153 nan 8.230 nan 0.000 0.466 451 G N 0.590 109.411 108.800 0.034 0.000 2.588 451 G HA2 0.200 4.156 3.960 -0.008 0.000 0.278 451 G HA3 0.200 4.156 3.960 -0.008 0.000 0.278 451 G C 0.817 175.720 174.900 0.005 0.000 1.307 451 G CA -0.031 45.085 45.100 0.027 0.000 1.016 451 G HN 0.729 nan 8.290 nan 0.000 0.503 452 S N 0.372 116.077 115.700 0.009 0.000 2.327 452 S HA -0.339 4.127 4.470 -0.008 0.000 0.374 452 S C 2.223 176.817 174.600 -0.010 0.000 1.025 452 S CA 2.463 60.664 58.200 0.001 0.000 2.076 452 S CB -0.605 62.601 63.200 0.010 0.000 1.611 452 S HN 0.838 nan 8.310 nan 0.000 0.473 453 K N 1.590 121.988 120.400 -0.004 0.000 2.228 453 K HA 0.062 4.377 4.320 -0.008 0.000 0.202 453 K C 1.763 178.357 176.600 -0.010 0.000 1.051 453 K CA 1.153 57.437 56.287 -0.006 0.000 0.960 453 K CB -0.270 32.233 32.500 0.005 0.000 0.743 453 K HN 0.461 nan 8.250 nan 0.000 0.458 454 E N 1.623 121.820 120.200 -0.006 0.000 2.086 454 E HA -0.273 4.072 4.350 -0.008 0.000 0.200 454 E C 2.201 178.784 176.600 -0.028 0.000 1.012 454 E CA 1.667 58.068 56.400 0.001 0.000 0.812 454 E CB -0.234 29.477 29.700 0.017 0.000 0.743 454 E HN 0.404 nan 8.360 nan 0.000 0.453 455 R N 0.983 121.443 120.500 -0.068 0.000 2.105 455 R HA -0.161 4.174 4.340 -0.008 0.000 0.239 455 R C 0.602 176.821 176.300 -0.135 0.000 1.135 455 R CA 1.807 57.820 56.100 -0.145 0.000 0.967 455 R CB 0.115 30.321 30.300 -0.156 0.000 0.861 455 R HN 0.035 nan 8.270 nan 0.000 0.442 456 D N 0.065 120.414 120.400 -0.085 0.000 2.427 456 D HA -0.030 4.605 4.640 -0.008 0.000 0.224 456 D C 0.832 177.129 176.300 -0.005 0.000 1.157 456 D CA 0.173 54.133 54.000 -0.067 0.000 0.828 456 D CB 0.492 41.252 40.800 -0.066 0.000 0.974 456 D HN 0.585 nan 8.370 nan 0.000 0.498 457 E N 0.582 120.789 120.200 0.011 0.000 2.204 457 E HA -0.135 4.210 4.350 -0.008 0.000 0.194 457 E C 1.051 177.682 176.600 0.052 0.000 0.989 457 E CA 0.880 57.298 56.400 0.032 0.000 0.824 457 E CB -0.053 29.667 29.700 0.033 0.000 0.756 457 E HN 0.211 nan 8.360 nan 0.000 0.477 458 E N 0.479 120.733 120.200 0.090 0.000 2.474 458 E HA 0.046 4.392 4.350 -0.008 0.000 0.194 458 E C -0.281 176.403 176.600 0.140 0.000 1.041 458 E CA -0.254 56.209 56.400 0.105 0.000 0.874 458 E CB 0.107 29.875 29.700 0.113 0.000 0.914 458 E HN 0.194 nan 8.360 nan 0.000 0.498 459 N N 2.561 121.335 118.700 0.124 0.000 2.400 459 N HA 0.012 4.747 4.740 -0.008 0.000 0.278 459 N C -1.034 174.554 175.510 0.129 0.000 1.247 459 N CA 0.501 53.633 53.050 0.137 0.000 0.970 459 N CB 0.314 38.851 38.487 0.083 0.000 1.312 459 N HN 0.102 nan 8.380 nan 0.000 0.488 460 D N 0.811 121.289 120.400 0.129 0.000 2.433 460 D HA 0.769 5.404 4.640 -0.008 0.000 0.236 460 D C 0.589 176.948 176.300 0.098 0.000 1.026 460 D CA 0.009 54.067 54.000 0.096 0.000 0.884 460 D CB 1.174 42.013 40.800 0.066 0.000 1.384 460 D HN 0.460 nan 8.370 nan 0.000 0.477 461 G N 0.875 109.724 108.800 0.081 0.000 2.627 461 G HA2 -0.028 3.927 3.960 -0.008 0.000 0.214 461 G HA3 -0.028 3.927 3.960 -0.008 0.000 0.214 461 G C -0.752 174.189 174.900 0.070 0.000 1.331 461 G CA -0.251 44.893 45.100 0.074 0.000 0.891 461 G HN 0.651 nan 8.290 nan 0.000 0.539 462 T N 3.411 118.001 114.554 0.060 0.000 2.807 462 T HA 0.658 5.003 4.350 -0.008 0.000 0.279 462 T C -2.334 172.369 174.700 0.005 0.000 0.993 462 T CA -0.505 61.620 62.100 0.043 0.000 0.970 462 T CB 2.210 71.120 68.868 0.070 0.000 0.950 462 T HN 0.655 nan 8.240 nan 0.000 0.441 463 P HA 0.084 nan 4.420 nan 0.000 0.259 463 P C -0.576 176.672 177.300 -0.087 0.000 1.211 463 P CA -0.019 63.009 63.100 -0.119 0.000 0.810 463 P CB 0.203 31.777 31.700 -0.210 0.000 0.815 464 L N 6.355 127.511 121.223 -0.111 0.000 2.371 464 L HA 0.308 4.644 4.340 -0.008 0.000 0.272 464 L C -1.558 175.227 176.870 -0.141 0.000 1.124 464 L CA -2.114 52.606 54.840 -0.200 0.000 0.816 464 L CB -0.115 41.782 42.059 -0.269 0.000 1.129 464 L HN 0.199 nan 8.230 nan 0.000 0.448 465 P HA 0.037 nan 4.420 nan 0.000 0.271 465 P C -0.859 176.408 177.300 -0.055 0.000 1.244 465 P CA -0.415 62.637 63.100 -0.081 0.000 0.793 465 P CB 0.489 32.165 31.700 -0.041 0.000 0.984 466 V N 1.712 121.583 119.914 -0.072 0.000 2.320 466 V HA 0.172 4.287 4.120 -0.008 0.000 0.265 466 V C 0.542 176.407 176.094 -0.381 0.000 1.048 466 V CA -0.044 62.167 62.300 -0.149 0.000 0.865 466 V CB 0.400 32.189 31.823 -0.057 0.000 1.043 466 V HN 0.235 nan 8.190 nan 0.000 0.474 467 V N 3.092 122.519 119.914 -0.811 0.000 3.240 467 V HA 1.023 5.138 4.120 -0.008 0.000 0.306 467 V C 0.278 175.865 176.094 -0.846 0.000 1.227 467 V CA -0.482 61.447 62.300 -0.619 0.000 1.047 467 V CB 1.952 33.567 31.823 -0.346 0.000 1.203 467 V HN 0.884 nan 8.190 nan 0.000 0.471 468 A N 0.064 122.648 122.820 -0.394 0.000 2.606 468 A HA 0.617 4.932 4.320 -0.008 0.000 0.293 468 A C -0.796 176.757 177.584 -0.053 0.000 1.082 468 A CA -0.738 51.174 52.037 -0.210 0.000 0.685 468 A CB 1.342 20.260 19.000 -0.136 0.000 1.284 468 A HN 0.714 nan 8.150 nan 0.000 0.408 469 K N 0.265 120.678 120.400 0.022 0.000 2.453 469 K HA 0.363 4.678 4.320 -0.008 0.000 0.280 469 K C 1.182 177.796 176.600 0.023 0.000 1.045 469 K CA 1.726 58.040 56.287 0.045 0.000 1.059 469 K CB -0.112 32.423 32.500 0.059 0.000 0.901 469 K HN 1.938 nan 8.250 nan 0.000 0.475 470 G N 3.556 112.373 108.800 0.028 0.000 2.376 470 G HA2 -0.238 3.718 3.960 -0.008 0.000 0.208 470 G HA3 -0.238 3.718 3.960 -0.008 0.000 0.208 470 G C -0.356 174.552 174.900 0.013 0.000 1.032 470 G CA -0.055 45.057 45.100 0.020 0.000 0.641 470 G HN 0.732 nan 8.290 nan 0.000 0.503 471 D N 1.314 121.714 120.400 0.000 0.000 2.515 471 D HA 0.391 5.027 4.640 -0.008 0.000 0.230 471 D C 0.456 176.764 176.300 0.013 0.000 1.181 471 D CA 0.970 54.967 54.000 -0.005 0.000 0.875 471 D CB 0.498 41.282 40.800 -0.027 0.000 1.213 471 D HN 0.491 nan 8.370 nan 0.000 0.478 472 E N 1.160 121.366 120.200 0.009 0.000 2.186 472 E HA 0.300 4.645 4.350 -0.008 0.000 0.255 472 E C -1.128 175.479 176.600 0.011 0.000 0.881 472 E CA -0.634 55.773 56.400 0.012 0.000 0.752 472 E CB 0.445 30.148 29.700 0.005 0.000 1.176 472 E HN 0.179 nan 8.360 nan 0.000 0.421 473 L N 2.611 123.846 121.223 0.020 0.000 2.492 473 L HA 0.519 4.854 4.340 -0.008 0.000 0.263 473 L C -0.490 176.364 176.870 -0.026 0.000 1.062 473 L CA -0.876 53.971 54.840 0.012 0.000 0.817 473 L CB 0.669 42.762 42.059 0.056 0.000 1.441 473 L HN 0.496 nan 8.230 nan 0.000 0.493 474 L N 0.487 121.677 121.223 -0.056 0.000 2.386 474 L HA 0.352 4.688 4.340 -0.008 0.000 0.271 474 L C -1.238 175.554 176.870 -0.130 0.000 0.993 474 L CA -0.470 54.321 54.840 -0.081 0.000 0.819 474 L CB 1.675 43.696 42.059 -0.063 0.000 1.294 474 L HN 0.704 nan 8.230 nan 0.000 0.414 475 C N 5.416 124.628 119.300 -0.147 0.000 2.218 475 C HA 0.243 4.699 4.460 -0.008 0.000 0.353 475 C C 1.494 176.391 174.990 -0.154 0.000 1.070 475 C CA -0.391 58.513 59.018 -0.190 0.000 1.497 475 C CB -1.060 26.537 27.740 -0.238 0.000 1.951 475 C HN 0.992 nan 8.230 nan 0.000 0.493 476 E N 2.386 122.507 120.200 -0.132 0.000 2.012 476 E HA -0.156 4.190 4.350 -0.008 0.000 0.197 476 E C 0.705 177.223 176.600 -0.136 0.000 1.007 476 E CA 1.059 57.395 56.400 -0.108 0.000 0.816 476 E CB 0.172 29.828 29.700 -0.073 0.000 0.762 476 E HN 0.726 nan 8.360 nan 0.000 0.451 477 K N -0.224 120.064 120.400 -0.187 0.000 2.482 477 K HA 0.478 4.793 4.320 -0.008 0.000 0.257 477 K C -1.170 175.204 176.600 -0.377 0.000 0.969 477 K CA -0.423 55.699 56.287 -0.274 0.000 0.842 477 K CB 2.311 34.623 32.500 -0.313 0.000 1.359 477 K HN 0.124 nan 8.250 nan 0.000 0.441 478 G N 1.048 109.665 108.800 -0.306 0.000 2.498 478 G HA2 0.608 4.563 3.960 -0.008 0.000 0.312 478 G HA3 0.608 4.563 3.960 -0.008 0.000 0.312 478 G C -1.564 173.210 174.900 -0.209 0.000 1.230 478 G CA -0.661 44.297 45.100 -0.238 0.000 0.968 478 G HN 0.683 nan 8.290 nan 0.000 0.481 479 E N -0.942 119.201 120.200 -0.095 0.000 2.363 479 E HA 0.426 4.772 4.350 -0.008 0.000 0.281 479 E C -1.622 175.008 176.600 0.050 0.000 0.953 479 E CA -0.948 55.431 56.400 -0.036 0.000 0.778 479 E CB 1.934 31.619 29.700 -0.025 0.000 1.220 479 E HN 0.277 nan 8.360 nan 0.000 0.431 480 V N 2.446 122.384 119.914 0.041 0.000 2.389 480 V HA 0.147 4.263 4.120 -0.008 0.000 0.264 480 V C -0.080 176.089 176.094 0.124 0.000 1.049 480 V CA -0.656 61.696 62.300 0.087 0.000 0.932 480 V CB 1.029 32.867 31.823 0.025 0.000 1.011 480 V HN 0.555 nan 8.190 nan 0.000 0.475 481 V N 6.498 126.505 119.914 0.156 0.000 2.372 481 V HA 0.197 4.313 4.120 -0.008 0.000 0.261 481 V C 0.585 176.736 176.094 0.096 0.000 1.055 481 V CA -0.533 61.834 62.300 0.111 0.000 0.930 481 V CB 0.583 32.467 31.823 0.101 0.000 1.031 481 V HN 1.001 nan 8.190 nan 0.000 0.479 482 E N 6.416 126.663 120.200 0.078 0.000 2.130 482 E HA 0.580 4.926 4.350 -0.008 0.000 0.284 482 E C -0.467 175.944 176.600 -0.315 0.000 1.018 482 E CA -0.702 55.682 56.400 -0.026 0.000 0.817 482 E CB 1.404 31.219 29.700 0.191 0.000 1.078 482 E HN 0.566 nan 8.360 nan 0.000 0.396 483 R N 2.047 122.119 120.500 -0.714 0.000 2.960 483 R HA 0.445 4.780 4.340 -0.008 0.000 0.249 483 R C -0.620 175.163 176.300 -0.862 0.000 1.192 483 R CA -1.001 54.621 56.100 -0.796 0.000 1.035 483 R CB 1.729 31.413 30.300 -1.026 0.000 1.234 483 R HN 0.594 nan 8.270 nan 0.000 0.493 484 Q N 0.703 120.254 119.800 -0.414 0.000 2.315 484 Q HA 0.211 4.547 4.340 -0.008 0.000 0.273 484 Q C -1.212 174.988 176.000 0.334 0.000 1.053 484 Q CA -0.610 55.182 55.803 -0.019 0.000 0.817 484 Q CB 2.229 30.948 28.738 -0.031 0.000 1.326 484 Q HN 0.747 nan 8.270 nan 0.000 0.423 485 T N 1.031 115.850 114.554 0.441 0.000 2.940 485 T HA 0.163 4.508 4.350 -0.008 0.000 0.309 485 T C -0.103 174.815 174.700 0.363 0.000 1.056 485 T CA -0.428 61.898 62.100 0.376 0.000 1.137 485 T CB 0.749 69.805 68.868 0.314 0.000 0.976 485 T HN 0.436 nan 8.240 nan 0.000 0.547 486 Q N 2.336 122.248 119.800 0.185 0.000 2.274 486 Q HA 0.438 4.773 4.340 -0.008 0.000 0.260 486 Q C -2.522 173.100 176.000 -0.630 0.000 0.974 486 Q CA -2.347 53.422 55.803 -0.057 0.000 0.876 486 Q CB 1.433 30.126 28.738 -0.075 0.000 1.297 486 Q HN 0.533 nan 8.270 nan 0.000 0.446 487 P HA 0.211 nan 4.420 nan 0.000 0.272 487 P C -2.337 174.480 177.300 -0.806 0.000 1.223 487 P CA -1.027 61.191 63.100 -1.469 0.000 0.784 487 P CB -0.247 31.023 31.700 -0.717 0.000 0.923 488 P HA 0.172 nan 4.420 nan 0.000 0.270 488 P C -0.204 176.822 177.300 -0.458 0.000 1.223 488 P CA -0.111 62.712 63.100 -0.462 0.000 0.785 488 P CB 0.524 31.991 31.700 -0.390 0.000 0.923 489 R N 1.075 121.360 120.500 -0.359 0.000 2.459 489 R HA 0.231 4.567 4.340 -0.008 0.000 0.281 489 R C 0.059 176.135 176.300 -0.374 0.000 1.050 489 R CA -0.448 55.456 56.100 -0.328 0.000 1.055 489 R CB 0.231 30.453 30.300 -0.130 0.000 1.045 489 R HN 0.578 nan 8.270 nan 0.000 0.495 490 H N 1.463 120.337 119.070 -0.326 0.000 2.757 490 H HA 0.043 4.595 4.556 -0.008 0.000 0.370 490 H C -0.301 175.051 175.328 0.039 0.000 1.172 490 H CA 0.348 56.257 56.048 -0.232 0.000 1.426 490 H CB 0.516 30.109 29.762 -0.282 0.000 1.438 490 H HN 0.374 nan 8.280 nan 0.000 0.612 491 F N 0.929 121.031 119.950 0.254 0.000 2.506 491 F HA 0.078 4.601 4.527 -0.007 0.000 0.351 491 F C 1.246 177.198 175.800 0.253 0.000 1.136 491 F CA 0.147 58.270 58.000 0.204 0.000 1.298 491 F CB 0.677 39.748 39.000 0.119 0.000 1.145 491 F HN 0.519 nan 8.300 nan 0.000 0.593 492 T N -2.047 112.736 114.554 0.382 0.000 2.905 492 T HA 0.244 4.589 4.350 -0.008 0.000 0.283 492 T C 0.676 175.458 174.700 0.136 0.000 1.031 492 T CA -0.907 61.292 62.100 0.164 0.000 1.002 492 T CB 1.446 70.321 68.868 0.012 0.000 1.200 492 T HN 0.462 nan 8.240 nan 0.000 0.560 493 D N 0.478 120.911 120.400 0.054 0.000 2.104 493 D HA -0.125 4.510 4.640 -0.008 0.000 0.194 493 D C 2.319 178.633 176.300 0.023 0.000 0.994 493 D CA 1.820 55.836 54.000 0.025 0.000 0.830 493 D CB -0.618 40.170 40.800 -0.021 0.000 0.959 493 D HN 0.714 nan 8.370 nan 0.000 0.452 494 A N 0.894 123.728 122.820 0.023 0.000 1.851 494 A HA -0.200 4.116 4.320 -0.008 0.000 0.216 494 A C 2.441 180.068 177.584 0.073 0.000 1.195 494 A CA 3.186 55.240 52.037 0.027 0.000 0.622 494 A CB -1.217 17.792 19.000 0.015 0.000 0.831 494 A HN 0.402 nan 8.150 nan 0.000 0.444 495 T N -2.103 112.538 114.554 0.145 0.000 2.867 495 T HA -0.097 4.248 4.350 -0.008 0.000 0.268 495 T C 1.740 176.592 174.700 0.254 0.000 1.057 495 T CA 1.458 63.710 62.100 0.253 0.000 1.136 495 T CB -0.408 68.672 68.868 0.352 0.000 0.874 495 T HN 0.203 nan 8.240 nan 0.000 0.466 496 L N 0.442 121.729 121.223 0.106 0.000 2.056 496 L HA 0.267 4.603 4.340 -0.008 0.000 0.207 496 L C 2.302 179.050 176.870 -0.203 0.000 1.078 496 L CA 1.353 56.015 54.840 -0.296 0.000 0.749 496 L CB -1.042 40.853 42.059 -0.274 0.000 0.901 496 L HN 0.300 nan 8.230 nan 0.000 0.433 497 L N -1.199 119.977 121.223 -0.078 0.000 2.083 497 L HA -0.161 4.174 4.340 -0.008 0.000 0.209 497 L C 2.692 179.540 176.870 -0.037 0.000 1.083 497 L CA 1.969 56.771 54.840 -0.064 0.000 0.752 497 L CB -0.749 41.286 42.059 -0.040 0.000 0.899 497 L HN 0.428 nan 8.230 nan 0.000 0.433 498 S N -0.877 114.831 115.700 0.012 0.000 2.370 498 S HA -0.198 4.268 4.470 -0.008 0.000 0.226 498 S C 2.142 176.790 174.600 0.079 0.000 1.033 498 S CA 1.257 59.492 58.200 0.058 0.000 1.011 498 S CB -0.405 62.857 63.200 0.103 0.000 0.852 498 S HN 0.629 nan 8.310 nan 0.000 0.457 499 A N 1.161 124.012 122.820 0.051 0.000 1.930 499 A HA 0.017 4.332 4.320 -0.008 0.000 0.217 499 A C 2.230 179.728 177.584 -0.143 0.000 1.175 499 A CA 1.536 53.567 52.037 -0.009 0.000 0.627 499 A CB -0.583 18.218 19.000 -0.331 0.000 0.815 499 A HN 0.639 nan 8.150 nan 0.000 0.443 500 M N -1.060 118.439 119.600 -0.167 0.000 2.099 500 M HA -0.108 4.367 4.480 -0.008 0.000 0.262 500 M C 2.240 178.505 176.300 -0.057 0.000 1.067 500 M CA 1.977 57.193 55.300 -0.140 0.000 1.124 500 M CB -0.684 31.836 32.600 -0.133 0.000 1.353 500 M HN 0.373 nan 8.290 nan 0.000 0.410 501 T N -0.127 114.413 114.554 -0.024 0.000 2.777 501 T HA -0.043 4.303 4.350 -0.008 0.000 0.266 501 T C 1.428 176.148 174.700 0.033 0.000 1.040 501 T CA 1.472 63.574 62.100 0.004 0.000 1.141 501 T CB -0.456 68.418 68.868 0.010 0.000 0.868 501 T HN 0.583 nan 8.240 nan 0.000 0.444 502 G N 0.556 109.397 108.800 0.068 0.000 3.949 502 G HA2 0.290 4.246 3.960 -0.008 0.000 0.295 502 G HA3 0.290 4.246 3.960 -0.008 0.000 0.295 502 G C 0.941 175.958 174.900 0.195 0.000 1.286 502 G CA -0.376 44.791 45.100 0.113 0.000 1.171 502 G HN 0.321 nan 8.290 nan 0.000 0.586 503 I N 1.244 121.891 120.570 0.128 0.000 2.530 503 I HA -0.113 4.053 4.170 -0.008 0.000 0.257 503 I C 2.650 178.903 176.117 0.227 0.000 1.179 503 I CA 1.187 62.581 61.300 0.157 0.000 1.440 503 I CB 0.141 38.146 38.000 0.009 0.000 1.087 503 I HN 0.264 nan 8.210 nan 0.000 0.440 504 A N 0.297 123.196 122.820 0.132 0.000 2.024 504 A HA -0.213 4.103 4.320 -0.008 0.000 0.220 504 A C 2.287 179.920 177.584 0.081 0.000 1.164 504 A CA 1.490 53.578 52.037 0.084 0.000 0.643 504 A CB -0.695 18.331 19.000 0.042 0.000 0.806 504 A HN 0.504 nan 8.150 nan 0.000 0.451 505 R N -1.890 118.672 120.500 0.103 0.000 2.339 505 R HA 0.054 4.389 4.340 -0.008 0.000 0.199 505 R C 0.051 176.153 176.300 -0.330 0.000 1.018 505 R CA 0.683 56.719 56.100 -0.107 0.000 1.036 505 R CB -0.171 30.019 30.300 -0.183 0.000 0.899 505 R HN 0.579 nan 8.270 nan 0.000 0.473 506 F N -1.155 118.802 119.950 0.012 0.000 2.729 506 F HA 0.227 4.749 4.527 -0.008 0.000 0.315 506 F C 0.130 175.934 175.800 0.005 0.000 1.102 506 F CA -0.428 57.583 58.000 0.018 0.000 1.204 506 F CB 0.939 39.959 39.000 0.034 0.000 1.052 506 F HN -0.316 nan 8.300 nan 0.000 0.551 507 V N 1.230 121.217 119.914 0.120 0.000 2.513 507 V HA 0.228 4.343 4.120 -0.008 0.000 0.299 507 V C 0.604 176.711 176.094 0.023 0.000 1.035 507 V CA -0.617 61.720 62.300 0.061 0.000 0.889 507 V CB 1.981 33.825 31.823 0.033 0.000 0.988 507 V HN 0.046 nan 8.190 nan 0.000 0.440 508 Q N 1.061 120.871 119.800 0.018 0.000 2.008 508 Q HA -0.017 4.319 4.340 -0.008 0.000 0.196 508 Q C 0.908 176.911 176.000 0.005 0.000 0.973 508 Q CA 0.636 56.443 55.803 0.007 0.000 0.826 508 Q CB -0.224 28.521 28.738 0.012 0.000 0.894 508 Q HN 0.845 nan 8.270 nan 0.000 0.439 509 D N 2.034 122.440 120.400 0.010 0.000 2.570 509 D HA -0.119 4.517 4.640 -0.008 0.000 0.243 509 D C 0.960 177.265 176.300 0.008 0.000 1.171 509 D CA 0.423 54.432 54.000 0.014 0.000 0.879 509 D CB 0.660 41.474 40.800 0.022 0.000 1.143 509 D HN 0.097 nan 8.370 nan 0.000 0.511 510 K N 3.232 123.637 120.400 0.009 0.000 2.147 510 K HA -0.186 4.129 4.320 -0.008 0.000 0.205 510 K C 0.895 177.500 176.600 0.009 0.000 1.049 510 K CA 1.475 57.765 56.287 0.005 0.000 0.936 510 K CB 0.200 32.702 32.500 0.003 0.000 0.722 510 K HN 0.380 nan 8.250 nan 0.000 0.446 511 D N 0.589 120.999 120.400 0.017 0.000 2.144 511 D HA -0.131 4.505 4.640 -0.008 0.000 0.200 511 D C 1.735 178.046 176.300 0.018 0.000 0.978 511 D CA 1.002 55.016 54.000 0.023 0.000 0.833 511 D CB 0.060 40.884 40.800 0.040 0.000 0.961 511 D HN 0.191 nan 8.370 nan 0.000 0.470 512 L N 0.340 121.567 121.223 0.007 0.000 2.109 512 L HA -0.055 4.281 4.340 -0.008 0.000 0.207 512 L C 2.161 179.022 176.870 -0.015 0.000 1.086 512 L CA 0.887 55.714 54.840 -0.023 0.000 0.760 512 L CB -0.309 41.710 42.059 -0.067 0.000 0.910 512 L HN -0.036 nan 8.230 nan 0.000 0.437 513 K N 0.626 121.024 120.400 -0.004 0.000 2.103 513 K HA -0.198 4.118 4.320 -0.008 0.000 0.207 513 K C 2.116 178.718 176.600 0.004 0.000 1.048 513 K CA 1.502 57.790 56.287 0.002 0.000 0.930 513 K CB -0.029 32.472 32.500 0.002 0.000 0.716 513 K HN 0.305 nan 8.250 nan 0.000 0.444 514 K N 0.445 120.848 120.400 0.004 0.000 2.076 514 K HA -0.008 4.308 4.320 -0.008 0.000 0.204 514 K C 2.098 178.702 176.600 0.007 0.000 1.051 514 K CA 0.927 57.217 56.287 0.006 0.000 0.949 514 K CB -0.033 32.470 32.500 0.006 0.000 0.726 514 K HN 0.072 nan 8.250 nan 0.000 0.443 515 I N 1.353 121.928 120.570 0.007 0.000 2.179 515 I HA -0.296 3.869 4.170 -0.008 0.000 0.242 515 I C 2.185 178.305 176.117 0.004 0.000 1.088 515 I CA 1.328 62.634 61.300 0.009 0.000 1.357 515 I CB -0.278 37.730 38.000 0.014 0.000 1.051 515 I HN 0.114 nan 8.210 nan 0.000 0.409 516 L N 0.065 121.286 121.223 -0.003 0.000 2.083 516 L HA -0.185 4.150 4.340 -0.008 0.000 0.209 516 L C 2.726 179.601 176.870 0.009 0.000 1.083 516 L CA 1.325 56.163 54.840 -0.003 0.000 0.752 516 L CB -0.510 41.545 42.059 -0.006 0.000 0.899 516 L HN 0.167 nan 8.230 nan 0.000 0.433 517 R N -0.362 120.145 120.500 0.012 0.000 2.115 517 R HA -0.028 4.308 4.340 -0.008 0.000 0.226 517 R C 2.255 178.564 176.300 0.016 0.000 1.100 517 R CA 1.096 57.206 56.100 0.017 0.000 0.980 517 R CB -0.255 30.054 30.300 0.015 0.000 0.875 517 R HN 0.314 nan 8.270 nan 0.000 0.445 518 A N 0.619 123.447 122.820 0.012 0.000 2.119 518 A HA -0.054 4.261 4.320 -0.008 0.000 0.216 518 A C 1.598 179.191 177.584 0.015 0.000 1.152 518 A CA 1.249 53.293 52.037 0.011 0.000 0.708 518 A CB -0.071 18.933 19.000 0.007 0.000 0.805 518 A HN 0.365 nan 8.150 nan 0.000 0.460 519 T N -3.973 110.590 114.554 0.015 0.000 3.215 519 T HA 0.337 4.682 4.350 -0.008 0.000 0.271 519 T C 0.134 174.846 174.700 0.020 0.000 1.012 519 T CA 0.506 62.617 62.100 0.019 0.000 0.899 519 T CB -0.073 68.805 68.868 0.017 0.000 1.089 519 T HN 0.350 nan 8.240 nan 0.000 0.552 520 D N 0.577 120.991 120.400 0.022 0.000 2.870 520 D HA -0.107 4.529 4.640 -0.008 0.000 0.228 520 D C 1.012 177.319 176.300 0.012 0.000 1.147 520 D CA 1.680 55.694 54.000 0.022 0.000 0.757 520 D CB -1.375 39.443 40.800 0.030 0.000 1.091 520 D HN 1.095 nan 8.370 nan 0.000 0.429 521 G N -1.239 107.565 108.800 0.007 0.000 2.564 521 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.273 521 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.273 521 G C -0.033 174.853 174.900 -0.023 0.000 1.242 521 G CA -0.121 44.977 45.100 -0.005 0.000 0.951 521 G HN 0.671 nan 8.290 nan 0.000 0.564 522 L N 2.165 123.364 121.223 -0.041 0.000 2.319 522 L HA 0.523 4.859 4.340 -0.008 0.000 0.280 522 L C 1.439 178.283 176.870 -0.044 0.000 1.099 522 L CA 0.944 55.748 54.840 -0.059 0.000 0.828 522 L CB 0.187 42.194 42.059 -0.087 0.000 1.150 522 L HN 2.249 nan 8.230 nan 0.000 0.442 523 G N 2.856 111.636 108.800 -0.033 0.000 2.698 523 G HA2 -0.192 3.764 3.960 -0.008 0.000 0.233 523 G HA3 -0.192 3.764 3.960 -0.008 0.000 0.233 523 G C -0.268 174.634 174.900 0.003 0.000 1.352 523 G CA -0.201 44.892 45.100 -0.012 0.000 0.879 523 G HN 0.896 nan 8.290 nan 0.000 0.567 524 T N -4.047 110.514 114.554 0.012 0.000 2.804 524 T HA 0.718 5.063 4.350 -0.008 0.000 0.290 524 T C 0.913 175.617 174.700 0.007 0.000 1.099 524 T CA 0.494 62.606 62.100 0.021 0.000 1.011 524 T CB 1.884 70.779 68.868 0.046 0.000 1.291 524 T HN 0.552 nan 8.240 nan 0.000 0.523 525 E N 0.312 120.515 120.200 0.006 0.000 2.153 525 E HA -0.029 4.317 4.350 -0.008 0.000 0.194 525 E C 2.109 178.687 176.600 -0.038 0.000 0.988 525 E CA 1.421 57.804 56.400 -0.028 0.000 0.811 525 E CB -0.637 29.037 29.700 -0.044 0.000 0.746 525 E HN 0.773 nan 8.360 nan 0.000 0.466 526 A N 0.864 123.681 122.820 -0.005 0.000 2.208 526 A HA -0.020 4.296 4.320 -0.008 0.000 0.209 526 A C 2.076 179.667 177.584 0.012 0.000 1.161 526 A CA 1.535 53.573 52.037 0.001 0.000 0.782 526 A CB -0.203 18.825 19.000 0.046 0.000 0.816 526 A HN 0.339 nan 8.150 nan 0.000 0.477 527 T N -4.774 109.787 114.554 0.012 0.000 2.989 527 T HA 0.148 4.493 4.350 -0.008 0.000 0.250 527 T C 1.819 176.521 174.700 0.003 0.000 0.981 527 T CA 0.183 62.293 62.100 0.017 0.000 0.980 527 T CB -0.209 68.678 68.868 0.032 0.000 1.133 527 T HN 0.309 nan 8.240 nan 0.000 0.489 528 R N 1.543 122.037 120.500 -0.009 0.000 2.113 528 R HA -0.051 4.285 4.340 -0.008 0.000 0.244 528 R C 2.812 179.101 176.300 -0.019 0.000 1.142 528 R CA 1.831 57.920 56.100 -0.020 0.000 0.953 528 R CB -0.756 29.525 30.300 -0.032 0.000 0.860 528 R HN 0.532 nan 8.270 nan 0.000 0.438 529 A N 0.413 123.218 122.820 -0.026 0.000 1.902 529 A HA -0.098 4.217 4.320 -0.008 0.000 0.217 529 A C 2.385 179.962 177.584 -0.013 0.000 1.181 529 A CA 1.829 53.849 52.037 -0.029 0.000 0.623 529 A CB -1.069 17.904 19.000 -0.045 0.000 0.818 529 A HN 0.510 nan 8.150 nan 0.000 0.443 530 G N -0.078 108.719 108.800 -0.005 0.000 2.402 530 G HA2 -0.131 3.825 3.960 -0.008 0.000 0.216 530 G HA3 -0.131 3.825 3.960 -0.008 0.000 0.216 530 G C 1.422 176.336 174.900 0.023 0.000 1.162 530 G CA 1.019 46.124 45.100 0.008 0.000 0.777 530 G HN 0.352 nan 8.290 nan 0.000 0.539 531 I N 1.137 121.720 120.570 0.021 0.000 2.163 531 I HA -0.146 4.020 4.170 -0.008 0.000 0.243 531 I C 2.836 178.983 176.117 0.051 0.000 1.085 531 I CA 1.110 62.427 61.300 0.029 0.000 1.347 531 I CB -0.933 37.074 38.000 0.012 0.000 1.044 531 I HN 0.184 nan 8.210 nan 0.000 0.408 532 I N 0.469 121.071 120.570 0.053 0.000 2.163 532 I HA -0.273 3.892 4.170 -0.008 0.000 0.243 532 I C 2.545 178.788 176.117 0.211 0.000 1.085 532 I CA 1.251 62.623 61.300 0.121 0.000 1.347 532 I CB -0.435 37.616 38.000 0.085 0.000 1.044 532 I HN 0.209 nan 8.210 nan 0.000 0.408 533 E N 0.512 120.773 120.200 0.102 0.000 2.085 533 E HA -0.236 4.110 4.350 -0.008 0.000 0.194 533 E C 2.127 178.800 176.600 0.121 0.000 0.994 533 E CA 1.159 57.610 56.400 0.085 0.000 0.801 533 E CB -0.508 29.195 29.700 0.005 0.000 0.743 533 E HN 0.323 nan 8.360 nan 0.000 0.453 534 L N 0.919 122.185 121.223 0.073 0.000 2.046 534 L HA -0.133 4.202 4.340 -0.008 0.000 0.208 534 L C 2.253 179.123 176.870 -0.001 0.000 1.077 534 L CA 1.396 56.254 54.840 0.030 0.000 0.747 534 L CB -0.621 41.452 42.059 0.023 0.000 0.896 534 L HN 0.075 nan 8.230 nan 0.000 0.432 535 L N -1.893 119.358 121.223 0.048 0.000 2.131 535 L HA -0.228 4.108 4.340 -0.008 0.000 0.210 535 L C 2.350 179.161 176.870 -0.098 0.000 1.092 535 L CA 1.168 56.004 54.840 -0.007 0.000 0.759 535 L CB -0.524 41.565 42.059 0.050 0.000 0.903 535 L HN 0.214 nan 8.230 nan 0.000 0.435 536 F N 0.211 120.131 119.950 -0.049 0.000 2.163 536 F HA -0.172 4.351 4.527 -0.008 0.000 0.297 536 F C 2.653 178.402 175.800 -0.084 0.000 1.094 536 F CA 1.413 59.387 58.000 -0.043 0.000 1.290 536 F CB -0.283 38.702 39.000 -0.026 0.000 1.017 536 F HN -0.057 nan 8.300 nan 0.000 0.483 537 K N 0.248 120.698 120.400 0.084 0.000 2.103 537 K HA -0.178 4.137 4.320 -0.008 0.000 0.207 537 K C 2.077 178.602 176.600 -0.125 0.000 1.048 537 K CA 1.185 57.466 56.287 -0.010 0.000 0.930 537 K CB -0.006 32.484 32.500 -0.018 0.000 0.716 537 K HN 0.010 nan 8.250 nan 0.000 0.444 538 R N -0.483 119.842 120.500 -0.292 0.000 2.285 538 R HA -0.027 4.308 4.340 -0.008 0.000 0.213 538 R C 1.166 177.144 176.300 -0.537 0.000 1.068 538 R CA 1.019 56.757 56.100 -0.604 0.000 1.004 538 R CB -0.376 29.113 30.300 -1.350 0.000 0.873 538 R HN 0.613 nan 8.270 nan 0.000 0.467 539 G N 0.225 108.863 108.800 -0.270 0.000 2.147 539 G HA2 -0.270 3.686 3.960 -0.008 0.000 0.244 539 G HA3 -0.270 3.686 3.960 -0.008 0.000 0.244 539 G C 0.631 175.600 174.900 0.115 0.000 1.005 539 G CA 0.168 45.239 45.100 -0.050 0.000 0.713 539 G HN 0.455 nan 8.290 nan 0.000 0.515 540 F N -0.581 119.323 119.950 -0.077 0.000 2.619 540 F HA 0.429 4.951 4.527 -0.008 0.000 0.293 540 F C 1.436 177.113 175.800 -0.205 0.000 1.119 540 F CA -0.028 57.910 58.000 -0.103 0.000 1.445 540 F CB 0.278 39.228 39.000 -0.082 0.000 1.119 540 F HN 0.068 nan 8.300 nan 0.000 0.573 541 L N -0.563 120.526 121.223 -0.224 0.000 2.333 541 L HA 0.597 4.932 4.340 -0.008 0.000 0.263 541 L C -0.318 176.139 176.870 -0.688 0.000 1.014 541 L CA -0.539 53.969 54.840 -0.554 0.000 0.820 541 L CB 2.400 43.859 42.059 -0.999 0.000 1.352 541 L HN -0.310 nan 8.230 nan 0.000 0.421 542 T N 0.375 114.673 114.554 -0.427 0.000 2.821 542 T HA 0.385 4.731 4.350 -0.008 0.000 0.306 542 T C -1.563 173.227 174.700 0.151 0.000 1.313 542 T CA -0.649 61.417 62.100 -0.057 0.000 1.012 542 T CB 1.953 70.808 68.868 -0.022 0.000 1.298 542 T HN 0.494 nan 8.240 nan 0.000 0.502 543 K N 2.705 123.264 120.400 0.265 0.000 2.307 543 K HA 0.384 4.700 4.320 -0.008 0.000 0.263 543 K C 0.593 177.186 176.600 -0.012 0.000 0.973 543 K CA -0.709 55.681 56.287 0.172 0.000 0.846 543 K CB 1.705 34.322 32.500 0.194 0.000 1.100 543 K HN 0.545 nan 8.250 nan 0.000 0.438 544 K N 1.844 122.160 120.400 -0.139 0.000 2.004 544 K HA 0.027 4.343 4.320 -0.008 0.000 0.217 544 K C 1.218 177.815 176.600 -0.005 0.000 1.026 544 K CA 1.379 57.565 56.287 -0.168 0.000 0.979 544 K CB -0.179 32.137 32.500 -0.306 0.000 0.818 544 K HN 0.691 nan 8.250 nan 0.000 0.447 545 G N 0.222 109.072 108.800 0.084 0.000 2.756 545 G HA2 -0.041 3.914 3.960 -0.008 0.000 0.203 545 G HA3 -0.041 3.914 3.960 -0.008 0.000 0.203 545 G C 1.035 175.935 174.900 -0.001 0.000 2.015 545 G CA 0.308 45.445 45.100 0.063 0.000 0.835 545 G HN 0.508 nan 8.290 nan 0.000 0.648 546 R N -0.814 119.619 120.500 -0.112 0.000 2.334 546 R HA 0.293 4.628 4.340 -0.008 0.000 0.216 546 R C -0.394 175.747 176.300 -0.266 0.000 0.905 546 R CA -0.310 55.654 56.100 -0.227 0.000 1.064 546 R CB -0.269 29.820 30.300 -0.351 0.000 1.046 546 R HN 0.367 nan 8.270 nan 0.000 0.508 547 Y N 1.309 121.692 120.300 0.138 0.000 2.299 547 Y HA 0.369 4.914 4.550 -0.008 0.000 0.326 547 Y C 0.413 176.485 175.900 0.287 0.000 1.164 547 Y CA -0.970 57.268 58.100 0.230 0.000 1.234 547 Y CB 1.177 39.829 38.460 0.320 0.000 1.219 547 Y HN -0.116 nan 8.280 nan 0.000 0.497 548 I N 4.076 124.950 120.570 0.506 0.000 2.336 548 I HA 0.278 4.444 4.170 -0.008 0.000 0.292 548 I C -0.362 176.019 176.117 0.440 0.000 0.991 548 I CA -0.342 61.218 61.300 0.434 0.000 1.227 548 I CB 0.653 38.873 38.000 0.367 0.000 1.366 548 I HN 0.617 nan 8.210 nan 0.000 0.466 549 H N 3.349 122.411 119.070 -0.014 0.000 2.690 549 H HA 0.342 4.893 4.556 -0.008 0.000 0.368 549 H C -0.322 174.952 175.328 -0.090 0.000 1.150 549 H CA -1.078 54.910 56.048 -0.100 0.000 1.174 549 H CB 2.124 31.764 29.762 -0.203 0.000 1.684 549 H HN 0.598 nan 8.280 nan 0.000 0.538 550 S N 1.451 117.180 115.700 0.048 0.000 2.585 550 S HA 0.168 4.634 4.470 -0.008 0.000 0.273 550 S C 0.690 175.294 174.600 0.006 0.000 1.339 550 S CA -0.654 57.534 58.200 -0.020 0.000 1.028 550 S CB 1.230 64.384 63.200 -0.077 0.000 0.906 550 S HN 0.717 nan 8.310 nan 0.000 0.528 551 T N -0.967 113.591 114.554 0.006 0.000 2.910 551 T HA 0.408 4.754 4.350 -0.008 0.000 0.279 551 T C 0.267 174.989 174.700 0.037 0.000 0.989 551 T CA -0.679 61.442 62.100 0.036 0.000 0.968 551 T CB 0.349 69.257 68.868 0.066 0.000 1.135 551 T HN 0.464 nan 8.240 nan 0.000 0.562 552 D N 0.352 120.787 120.400 0.058 0.000 2.144 552 D HA -0.000 4.635 4.640 -0.008 0.000 0.199 552 D C 2.272 178.604 176.300 0.053 0.000 0.984 552 D CA 1.517 55.552 54.000 0.058 0.000 0.834 552 D CB -0.710 40.133 40.800 0.073 0.000 0.955 552 D HN 0.691 nan 8.370 nan 0.000 0.465 553 A N 0.789 123.661 122.820 0.087 0.000 1.930 553 A HA 0.039 4.355 4.320 -0.008 0.000 0.217 553 A C 2.367 179.897 177.584 -0.089 0.000 1.175 553 A CA 1.866 53.941 52.037 0.063 0.000 0.627 553 A CB -0.985 18.160 19.000 0.242 0.000 0.815 553 A HN 0.290 nan 8.150 nan 0.000 0.443 554 G N -0.066 108.701 108.800 -0.055 0.000 2.421 554 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.216 554 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.216 554 G C 1.680 176.455 174.900 -0.208 0.000 1.171 554 G CA 1.132 46.092 45.100 -0.233 0.000 0.775 554 G HN 0.564 nan 8.290 nan 0.000 0.543 555 K N 0.599 120.924 120.400 -0.125 0.000 2.057 555 K HA 0.039 4.355 4.320 -0.008 0.000 0.207 555 K C 2.961 179.527 176.600 -0.056 0.000 1.049 555 K CA 0.980 57.183 56.287 -0.140 0.000 0.931 555 K CB -0.244 32.229 32.500 -0.046 0.000 0.714 555 K HN 0.268 nan 8.250 nan 0.000 0.440 556 A N 1.540 124.356 122.820 -0.007 0.000 1.883 556 A HA -0.185 4.130 4.320 -0.008 0.000 0.217 556 A C 2.128 179.728 177.584 0.026 0.000 1.186 556 A CA 1.374 53.423 52.037 0.019 0.000 0.624 556 A CB -0.626 18.395 19.000 0.035 0.000 0.822 556 A HN 0.255 nan 8.150 nan 0.000 0.444 557 L N -1.349 119.860 121.223 -0.022 0.000 2.017 557 L HA -0.104 4.231 4.340 -0.008 0.000 0.208 557 L C 2.216 179.038 176.870 -0.079 0.000 1.073 557 L CA 2.423 57.246 54.840 -0.028 0.000 0.745 557 L CB -0.904 40.918 42.059 -0.395 0.000 0.894 557 L HN 0.447 nan 8.230 nan 0.000 0.432 558 F N 0.247 120.029 119.950 -0.281 0.000 2.065 558 F HA -0.307 4.215 4.527 -0.008 0.000 0.298 558 F C 2.413 178.085 175.800 -0.214 0.000 1.112 558 F CA 2.327 60.154 58.000 -0.289 0.000 1.212 558 F CB -0.554 38.216 39.000 -0.383 0.000 0.975 558 F HN 0.306 nan 8.300 nan 0.000 0.476 559 H N -1.090 118.026 119.070 0.077 0.000 2.521 559 H HA -0.079 4.472 4.556 -0.008 0.000 0.286 559 H C 2.315 177.560 175.328 -0.138 0.000 1.034 559 H CA 0.957 56.976 56.048 -0.048 0.000 1.278 559 H CB -0.088 29.700 29.762 0.044 0.000 1.386 559 H HN 0.361 nan 8.280 nan 0.000 0.567 560 S N -0.020 115.668 115.700 -0.020 0.000 2.528 560 S HA 0.080 4.545 4.470 -0.008 0.000 0.219 560 S C 0.581 175.218 174.600 0.061 0.000 0.985 560 S CA -0.191 58.014 58.200 0.009 0.000 0.914 560 S CB 0.110 63.348 63.200 0.063 0.000 0.776 560 S HN 0.119 nan 8.310 nan 0.000 0.526 561 L N 2.636 123.784 121.223 -0.125 0.000 2.360 561 L HA 0.526 4.861 4.340 -0.008 0.000 0.271 561 L C -2.079 174.685 176.870 -0.177 0.000 1.057 561 L CA -2.620 52.093 54.840 -0.212 0.000 0.803 561 L CB 0.730 42.554 42.059 -0.392 0.000 1.207 561 L HN 0.056 nan 8.230 nan 0.000 0.445 562 P HA 0.082 nan 4.420 nan 0.000 0.272 562 P C -0.125 177.100 177.300 -0.126 0.000 1.223 562 P CA -0.306 62.751 63.100 -0.072 0.000 0.784 562 P CB 0.864 32.563 31.700 -0.002 0.000 0.923 563 E N 0.775 120.913 120.200 -0.105 0.000 2.114 563 E HA -0.236 4.110 4.350 -0.008 0.000 0.199 563 E C 1.879 178.432 176.600 -0.078 0.000 1.008 563 E CA 1.369 57.705 56.400 -0.107 0.000 0.810 563 E CB -0.339 29.332 29.700 -0.047 0.000 0.739 563 E HN 0.486 nan 8.360 nan 0.000 0.456 564 M N 0.525 120.102 119.600 -0.038 0.000 2.144 564 M HA -0.229 4.247 4.480 -0.008 0.000 0.260 564 M C 2.157 178.433 176.300 -0.040 0.000 1.067 564 M CA 1.933 57.221 55.300 -0.019 0.000 1.095 564 M CB -0.083 32.528 32.600 0.018 0.000 1.365 564 M HN 0.174 nan 8.290 nan 0.000 0.406 565 A N -0.698 122.101 122.820 -0.034 0.000 2.067 565 A HA -0.067 4.248 4.320 -0.008 0.000 0.217 565 A C 1.843 179.386 177.584 -0.068 0.000 1.156 565 A CA 1.580 53.612 52.037 -0.008 0.000 0.683 565 A CB -0.786 18.198 19.000 -0.028 0.000 0.808 565 A HN 0.693 nan 8.150 nan 0.000 0.455 566 T N -3.246 111.240 114.554 -0.114 0.000 3.069 566 T HA 0.364 4.710 4.350 -0.008 0.000 0.252 566 T C 0.641 175.337 174.700 -0.007 0.000 1.053 566 T CA -0.401 61.654 62.100 -0.075 0.000 0.964 566 T CB 0.013 68.754 68.868 -0.212 0.000 1.005 566 T HN 0.334 nan 8.240 nan 0.000 0.532 567 R N 1.360 121.836 120.500 -0.039 0.000 2.832 567 R HA 0.430 4.766 4.340 -0.008 0.000 0.271 567 R C -2.156 174.096 176.300 -0.081 0.000 0.996 567 R CA -2.328 53.753 56.100 -0.031 0.000 0.977 567 R CB 1.375 31.666 30.300 -0.016 0.000 1.168 567 R HN -0.076 nan 8.270 nan 0.000 0.482 568 P HA 0.041 nan 4.420 nan 0.000 0.249 568 P C -0.459 176.739 177.300 -0.170 0.000 1.229 568 P CA 0.518 63.542 63.100 -0.126 0.000 0.788 568 P CB 0.388 32.033 31.700 -0.091 0.000 1.072 569 D N 0.270 120.569 120.400 -0.169 0.000 2.123 569 D HA -0.185 4.450 4.640 -0.008 0.000 0.196 569 D C 2.005 178.080 176.300 -0.375 0.000 0.992 569 D CA 1.196 55.029 54.000 -0.278 0.000 0.833 569 D CB -0.776 39.902 40.800 -0.203 0.000 0.954 569 D HN 0.145 nan 8.370 nan 0.000 0.455 570 M N 0.217 119.668 119.600 -0.249 0.000 2.108 570 M HA -0.208 4.267 4.480 -0.008 0.000 0.261 570 M C 1.695 177.744 176.300 -0.417 0.000 1.066 570 M CA 1.466 56.615 55.300 -0.253 0.000 1.107 570 M CB -0.139 32.221 32.600 -0.401 0.000 1.356 570 M HN -0.068 nan 8.290 nan 0.000 0.406 571 T N 0.806 115.101 114.554 -0.432 0.000 2.788 571 T HA -0.067 4.279 4.350 -0.008 0.000 0.268 571 T C 1.767 176.392 174.700 -0.125 0.000 1.044 571 T CA 1.483 63.376 62.100 -0.344 0.000 1.139 571 T CB -0.437 68.276 68.868 -0.258 0.000 0.867 571 T HN 0.622 nan 8.240 nan 0.000 0.454 572 A N 0.939 123.668 122.820 -0.151 0.000 1.898 572 A HA -0.132 4.184 4.320 -0.008 0.000 0.216 572 A C 1.897 179.500 177.584 0.032 0.000 1.181 572 A CA 1.641 53.625 52.037 -0.089 0.000 0.620 572 A CB -0.901 17.997 19.000 -0.170 0.000 0.819 572 A HN 0.678 nan 8.150 nan 0.000 0.442 573 H N -2.736 116.390 119.070 0.094 0.000 2.353 573 H HA -0.202 4.349 4.556 -0.008 0.000 0.300 573 H C 1.921 177.443 175.328 0.324 0.000 1.090 573 H CA 1.403 57.559 56.048 0.181 0.000 1.327 573 H CB -0.087 29.791 29.762 0.193 0.000 1.383 573 H HN 0.676 nan 8.280 nan 0.000 0.508 574 W N 1.535 122.947 121.300 0.187 0.000 2.378 574 W HA -0.112 4.544 4.660 -0.008 0.000 0.313 574 W C 2.334 178.854 176.519 0.001 0.000 1.197 574 W CA 0.587 58.037 57.345 0.176 0.000 1.304 574 W CB -0.600 28.954 29.460 0.156 0.000 1.148 574 W HN 0.172 nan 8.180 nan 0.000 0.494 575 E N 0.172 120.519 120.200 0.244 0.000 2.160 575 E HA -0.188 4.158 4.350 -0.008 0.000 0.195 575 E C 2.155 178.787 176.600 0.054 0.000 0.991 575 E CA 1.983 58.442 56.400 0.099 0.000 0.810 575 E CB -0.955 28.786 29.700 0.067 0.000 0.742 575 E HN 0.378 nan 8.360 nan 0.000 0.466 576 S N 0.169 115.923 115.700 0.090 0.000 2.387 576 S HA -0.071 4.394 4.470 -0.008 0.000 0.226 576 S C 2.264 176.882 174.600 0.031 0.000 1.026 576 S CA 1.048 59.286 58.200 0.064 0.000 0.972 576 S CB -0.504 62.755 63.200 0.098 0.000 0.814 576 S HN 0.063 nan 8.310 nan 0.000 0.477 577 V N 2.263 122.199 119.914 0.038 0.000 2.453 577 V HA -0.017 4.098 4.120 -0.008 0.000 0.247 577 V C 2.524 178.511 176.094 -0.178 0.000 1.048 577 V CA 1.377 63.662 62.300 -0.026 0.000 1.049 577 V CB -0.908 30.961 31.823 0.077 0.000 0.672 577 V HN 0.438 nan 8.190 nan 0.000 0.457 578 L N -0.204 120.854 121.223 -0.275 0.000 2.083 578 L HA -0.177 4.158 4.340 -0.008 0.000 0.209 578 L C 2.629 179.415 176.870 -0.140 0.000 1.083 578 L CA 1.833 56.492 54.840 -0.303 0.000 0.752 578 L CB -1.042 40.864 42.059 -0.256 0.000 0.899 578 L HN 0.343 nan 8.230 nan 0.000 0.433 579 T N -0.833 113.674 114.554 -0.078 0.000 2.708 579 T HA -0.230 4.115 4.350 -0.008 0.000 0.266 579 T C 1.896 176.569 174.700 -0.044 0.000 1.037 579 T CA 1.333 63.407 62.100 -0.044 0.000 1.146 579 T CB -0.183 68.674 68.868 -0.019 0.000 0.865 579 T HN 0.396 nan 8.240 nan 0.000 0.435 580 Q N 0.131 119.906 119.800 -0.042 0.000 2.181 580 Q HA -0.034 4.301 4.340 -0.008 0.000 0.205 580 Q C 2.309 178.287 176.000 -0.037 0.000 0.980 580 Q CA 1.145 56.931 55.803 -0.030 0.000 0.862 580 Q CB -0.363 28.366 28.738 -0.015 0.000 0.905 580 Q HN 0.539 nan 8.270 nan 0.000 0.429 581 I N 0.583 121.117 120.570 -0.061 0.000 2.202 581 I HA -0.233 3.933 4.170 -0.008 0.000 0.242 581 I C 2.473 178.566 176.117 -0.039 0.000 1.091 581 I CA 1.273 62.544 61.300 -0.049 0.000 1.368 581 I CB -0.339 37.610 38.000 -0.085 0.000 1.058 581 I HN 0.215 nan 8.210 nan 0.000 0.410 582 S N 0.088 115.759 115.700 -0.048 0.000 2.474 582 S HA -0.117 4.349 4.470 -0.008 0.000 0.235 582 S C 1.391 175.962 174.600 -0.048 0.000 0.997 582 S CA 0.799 58.974 58.200 -0.041 0.000 0.949 582 S CB -0.397 62.782 63.200 -0.035 0.000 0.766 582 S HN 0.516 nan 8.310 nan 0.000 0.517 583 E N 0.961 121.136 120.200 -0.043 0.000 2.465 583 E HA 0.218 4.563 4.350 -0.008 0.000 0.195 583 E C -0.463 176.115 176.600 -0.037 0.000 1.028 583 E CA -0.349 56.025 56.400 -0.043 0.000 0.899 583 E CB 0.005 29.684 29.700 -0.035 0.000 1.032 583 E HN 0.420 nan 8.360 nan 0.000 0.468 584 K N 0.593 120.973 120.400 -0.032 0.000 3.035 584 K HA -0.271 4.044 4.320 -0.008 0.000 0.262 584 K C 0.248 176.839 176.600 -0.015 0.000 1.024 584 K CA 0.581 56.854 56.287 -0.022 0.000 0.748 584 K CB -1.283 31.200 32.500 -0.029 0.000 1.247 584 K HN 0.314 nan 8.250 nan 0.000 0.482 585 Q N -0.761 119.031 119.800 -0.013 0.000 2.198 585 Q HA 0.195 4.530 4.340 -0.008 0.000 0.209 585 Q C 0.118 176.118 176.000 0.000 0.000 0.848 585 Q CA 0.080 55.879 55.803 -0.007 0.000 0.974 585 Q CB 1.143 29.875 28.738 -0.009 0.000 1.115 585 Q HN 0.461 nan 8.270 nan 0.000 0.494 586 C N -0.315 118.988 119.300 0.004 0.000 3.292 586 C HA 0.418 4.874 4.460 -0.008 0.000 0.368 586 C C -1.445 173.563 174.990 0.029 0.000 1.141 586 C CA -0.824 58.203 59.018 0.016 0.000 1.194 586 C CB 1.060 28.808 27.740 0.014 0.000 1.533 586 C HN 0.372 nan 8.230 nan 0.000 0.532 587 R N 1.857 122.387 120.500 0.050 0.000 2.553 587 R HA 0.332 4.667 4.340 -0.008 0.000 0.263 587 R C 0.624 177.003 176.300 0.131 0.000 1.066 587 R CA -0.292 55.859 56.100 0.085 0.000 1.135 587 R CB 0.613 30.965 30.300 0.086 0.000 1.148 587 R HN 0.851 nan 8.270 nan 0.000 0.558 588 Y N 1.255 121.573 120.300 0.030 0.000 2.128 588 Y HA -0.275 4.270 4.550 -0.008 0.000 0.284 588 Y C 1.943 177.893 175.900 0.084 0.000 1.154 588 Y CA 1.796 59.928 58.100 0.053 0.000 1.149 588 Y CB 0.214 38.690 38.460 0.026 0.000 0.976 588 Y HN 0.448 nan 8.280 nan 0.000 0.505 589 Q N 0.119 120.025 119.800 0.177 0.000 2.291 589 Q HA -0.150 4.185 4.340 -0.008 0.000 0.205 589 Q C 1.407 177.395 176.000 -0.020 0.000 0.970 589 Q CA 1.333 57.165 55.803 0.047 0.000 0.876 589 Q CB -0.232 28.583 28.738 0.129 0.000 0.935 589 Q HN 0.658 nan 8.270 nan 0.000 0.455 590 D N -0.487 119.925 120.400 0.020 0.000 2.312 590 D HA -0.081 4.554 4.640 -0.008 0.000 0.211 590 D C 1.399 177.703 176.300 0.007 0.000 0.964 590 D CA 0.481 54.489 54.000 0.013 0.000 0.877 590 D CB -0.033 40.788 40.800 0.035 0.000 0.924 590 D HN 0.198 nan 8.370 nan 0.000 0.515 591 F N 0.691 120.530 119.950 -0.186 0.000 2.343 591 F HA 0.029 4.551 4.527 -0.008 0.000 0.286 591 F C 2.026 177.631 175.800 -0.326 0.000 1.057 591 F CA 0.482 58.332 58.000 -0.251 0.000 1.365 591 F CB -0.087 38.740 39.000 -0.288 0.000 1.114 591 F HN -0.278 nan 8.300 nan 0.000 0.545 592 M N 0.655 119.913 119.600 -0.570 0.000 2.132 592 M HA -0.169 4.306 4.480 -0.008 0.000 0.263 592 M C 2.068 178.131 176.300 -0.396 0.000 1.065 592 M CA 1.563 56.473 55.300 -0.650 0.000 1.122 592 M CB -1.506 30.702 32.600 -0.653 0.000 1.365 592 M HN 0.327 nan 8.290 nan 0.000 0.411 593 Q N -0.240 119.418 119.800 -0.237 0.000 2.050 593 Q HA -0.154 4.181 4.340 -0.008 0.000 0.202 593 Q C -0.467 175.453 176.000 -0.133 0.000 0.980 593 Q CA 1.440 57.170 55.803 -0.122 0.000 0.840 593 Q CB -1.408 27.299 28.738 -0.053 0.000 0.898 593 Q HN 0.388 nan 8.270 nan 0.000 0.424 594 P HA -0.157 nan 4.420 nan 0.000 0.218 594 P C 1.304 178.493 177.300 -0.185 0.000 1.149 594 P CA 0.940 63.954 63.100 -0.143 0.000 0.817 594 P CB -0.010 31.604 31.700 -0.144 0.000 0.785 595 L N -0.862 120.151 121.223 -0.350 0.000 2.056 595 L HA -0.121 4.214 4.340 -0.008 0.000 0.207 595 L C 2.007 178.755 176.870 -0.203 0.000 1.078 595 L CA 1.414 56.035 54.840 -0.365 0.000 0.749 595 L CB -0.513 41.099 42.059 -0.745 0.000 0.901 595 L HN -0.186 nan 8.230 nan 0.000 0.433 596 V N -0.142 119.658 119.914 -0.191 0.000 2.548 596 V HA -0.146 3.970 4.120 -0.008 0.000 0.249 596 V C 2.587 178.645 176.094 -0.061 0.000 1.055 596 V CA 1.580 63.789 62.300 -0.152 0.000 1.065 596 V CB -1.166 30.592 31.823 -0.108 0.000 0.681 596 V HN 0.637 nan 8.190 nan 0.000 0.462 597 G N -0.108 108.711 108.800 0.031 0.000 2.418 597 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.217 597 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.217 597 G C 1.687 176.652 174.900 0.108 0.000 1.158 597 G CA 1.547 46.728 45.100 0.135 0.000 0.771 597 G HN 0.469 nan 8.290 nan 0.000 0.545 598 T N 1.005 115.580 114.554 0.036 0.000 2.821 598 T HA 0.023 4.368 4.350 -0.008 0.000 0.267 598 T C 2.254 176.995 174.700 0.069 0.000 1.046 598 T CA 0.566 62.697 62.100 0.051 0.000 1.139 598 T CB -0.134 68.756 68.868 0.037 0.000 0.871 598 T HN 0.118 nan 8.240 nan 0.000 0.454 599 L N -0.290 120.944 121.223 0.018 0.000 2.017 599 L HA -0.142 4.193 4.340 -0.008 0.000 0.208 599 L C 2.291 179.143 176.870 -0.029 0.000 1.073 599 L CA 1.765 56.597 54.840 -0.013 0.000 0.745 599 L CB -0.412 41.571 42.059 -0.127 0.000 0.894 599 L HN 0.346 nan 8.230 nan 0.000 0.432 600 Y N -0.092 120.218 120.300 0.017 0.000 2.151 600 Y HA -0.402 4.143 4.550 -0.008 0.000 0.284 600 Y C 2.895 178.800 175.900 0.009 0.000 1.166 600 Y CA 1.953 60.054 58.100 0.002 0.000 1.163 600 Y CB -0.183 38.274 38.460 -0.006 0.000 0.974 600 Y HN 0.361 nan 8.280 nan 0.000 0.511 601 Q N 0.331 120.238 119.800 0.178 0.000 2.079 601 Q HA -0.188 4.147 4.340 -0.008 0.000 0.200 601 Q C 2.120 178.176 176.000 0.093 0.000 0.974 601 Q CA 1.440 57.310 55.803 0.112 0.000 0.840 601 Q CB -0.188 28.603 28.738 0.088 0.000 0.898 601 Q HN 0.534 nan 8.270 nan 0.000 0.430 602 L N 0.315 121.597 121.223 0.099 0.000 2.056 602 L HA -0.196 4.139 4.340 -0.008 0.000 0.207 602 L C 2.337 179.258 176.870 0.085 0.000 1.078 602 L CA 0.509 55.414 54.840 0.107 0.000 0.749 602 L CB -0.372 41.772 42.059 0.141 0.000 0.901 602 L HN 0.332 nan 8.230 nan 0.000 0.433 603 I N -0.152 120.451 120.570 0.055 0.000 2.252 603 I HA -0.259 3.907 4.170 -0.008 0.000 0.245 603 I C 2.183 178.309 176.117 0.014 0.000 1.102 603 I CA 1.428 62.736 61.300 0.013 0.000 1.385 603 I CB -1.098 36.900 38.000 -0.004 0.000 1.064 603 I HN 0.285 nan 8.210 nan 0.000 0.414 604 D N 0.643 121.072 120.400 0.048 0.000 2.104 604 D HA -0.195 4.440 4.640 -0.008 0.000 0.194 604 D C 2.264 178.576 176.300 0.019 0.000 0.994 604 D CA 1.189 55.209 54.000 0.034 0.000 0.830 604 D CB -0.163 40.665 40.800 0.047 0.000 0.959 604 D HN 0.461 nan 8.370 nan 0.000 0.452 605 Q N 0.219 120.040 119.800 0.035 0.000 2.119 605 Q HA -0.033 4.303 4.340 -0.008 0.000 0.201 605 Q C 2.204 178.216 176.000 0.020 0.000 0.972 605 Q CA 1.216 57.041 55.803 0.037 0.000 0.847 605 Q CB -0.071 28.703 28.738 0.060 0.000 0.903 605 Q HN 0.202 nan 8.270 nan 0.000 0.433 606 A N 1.658 124.476 122.820 -0.004 0.000 1.933 606 A HA -0.191 4.125 4.320 -0.008 0.000 0.218 606 A C 1.864 179.351 177.584 -0.162 0.000 1.175 606 A CA 1.325 53.272 52.037 -0.150 0.000 0.628 606 A CB -0.262 18.547 19.000 -0.318 0.000 0.814 606 A HN 0.167 nan 8.150 nan 0.000 0.444 607 K N -0.610 119.732 120.400 -0.096 0.000 2.360 607 K HA -0.068 4.247 4.320 -0.008 0.000 0.201 607 K C 1.506 178.083 176.600 -0.038 0.000 1.046 607 K CA 1.050 57.295 56.287 -0.069 0.000 0.945 607 K CB -0.074 32.402 32.500 -0.040 0.000 0.750 607 K HN 0.421 nan 8.250 nan 0.000 0.464 608 R N 0.173 120.659 120.500 -0.024 0.000 2.362 608 R HA 0.089 4.424 4.340 -0.008 0.000 0.227 608 R C -0.022 176.278 176.300 -0.001 0.000 0.905 608 R CA 0.072 56.168 56.100 -0.007 0.000 1.067 608 R CB 0.604 30.905 30.300 0.001 0.000 1.078 608 R HN -0.052 nan 8.270 nan 0.000 0.516 609 T N 4.479 119.029 114.554 -0.006 0.000 2.814 609 T HA 0.153 4.498 4.350 -0.008 0.000 0.297 609 T C -2.123 172.595 174.700 0.031 0.000 0.956 609 T CA -1.066 61.046 62.100 0.021 0.000 1.123 609 T CB 1.244 70.143 68.868 0.050 0.000 0.902 609 T HN 0.071 nan 8.240 nan 0.000 0.528 610 P HA 0.094 nan 4.420 nan 0.000 0.271 610 P C 1.091 178.414 177.300 0.038 0.000 1.220 610 P CA -0.338 62.771 63.100 0.015 0.000 0.768 610 P CB 0.890 32.582 31.700 -0.014 0.000 0.848 611 V N 2.380 122.351 119.914 0.094 0.000 3.129 611 V HA -0.183 3.932 4.120 -0.008 0.000 0.259 611 V C 2.282 178.458 176.094 0.136 0.000 1.116 611 V CA 1.108 63.539 62.300 0.217 0.000 1.127 611 V CB -1.341 30.604 31.823 0.204 0.000 0.742 611 V HN 0.401 nan 8.190 nan 0.000 0.474 612 R N 3.534 124.058 120.500 0.039 0.000 2.119 612 R HA -0.284 4.052 4.340 -0.008 0.000 0.246 612 R C 2.108 178.382 176.300 -0.043 0.000 1.146 612 R CA 2.302 58.409 56.100 0.012 0.000 0.962 612 R CB -1.896 28.400 30.300 -0.007 0.000 0.863 612 R HN 0.771 nan 8.270 nan 0.000 0.442 613 Q N -0.169 119.524 119.800 -0.178 0.000 2.297 613 Q HA -0.127 4.208 4.340 -0.008 0.000 0.208 613 Q C 1.280 177.089 176.000 -0.318 0.000 0.981 613 Q CA 1.434 57.059 55.803 -0.296 0.000 0.876 613 Q CB -0.420 28.044 28.738 -0.458 0.000 0.921 613 Q HN 0.544 nan 8.270 nan 0.000 0.446 614 F N 0.778 120.738 119.950 0.018 0.000 2.789 614 F HA 0.205 4.727 4.527 -0.008 0.000 0.300 614 F C 1.289 177.117 175.800 0.046 0.000 1.132 614 F CA -0.594 57.407 58.000 0.001 0.000 1.404 614 F CB 0.313 39.310 39.000 -0.005 0.000 1.114 614 F HN -0.071 nan 8.300 nan 0.000 0.584 615 R N 0.485 121.093 120.500 0.179 0.000 2.537 615 R HA 0.296 4.631 4.340 -0.008 0.000 0.280 615 R C 1.191 177.566 176.300 0.125 0.000 1.058 615 R CA 1.166 57.354 56.100 0.146 0.000 1.057 615 R CB 0.269 30.625 30.300 0.093 0.000 0.973 615 R HN 0.442 nan 8.270 nan 0.000 0.438 616 G N 4.256 113.136 108.800 0.134 0.000 2.527 616 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.218 616 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.218 616 G C 0.417 175.406 174.900 0.148 0.000 1.177 616 G CA 0.039 45.208 45.100 0.115 0.000 0.695 616 G HN 0.755 nan 8.290 nan 0.000 0.517 617 I N 0.711 121.393 120.570 0.187 0.000 2.815 617 I HA 0.518 4.684 4.170 -0.008 0.000 0.291 617 I C 0.310 176.628 176.117 0.335 0.000 1.209 617 I CA -0.649 60.791 61.300 0.234 0.000 1.431 617 I CB 0.790 38.914 38.000 0.206 0.000 1.351 617 I HN 0.068 nan 8.210 nan 0.000 0.585 618 V N 5.396 125.476 119.914 0.276 0.000 2.581 618 V HA 0.671 4.786 4.120 -0.008 0.000 0.303 618 V C 0.677 176.887 176.094 0.193 0.000 1.041 618 V CA -0.616 61.796 62.300 0.187 0.000 0.907 618 V CB 1.402 33.283 31.823 0.096 0.000 0.994 618 V HN 1.020 nan 8.190 nan 0.000 0.442 619 A N 4.985 127.771 122.820 -0.056 0.000 2.340 619 A HA 0.755 5.070 4.320 -0.008 0.000 0.268 619 A C -1.862 175.698 177.584 -0.040 0.000 1.100 619 A CA -0.929 51.027 52.037 -0.135 0.000 0.803 619 A CB -0.423 18.297 19.000 -0.467 0.000 1.043 619 A HN 0.790 nan 8.150 nan 0.000 0.488 620 P HA 0.000 nan 4.420 nan 0.000 0.216 620 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 620 P CB 0.000 31.695 31.700 -0.009 0.000 0.726