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 3l9l_1_A DATA FIRST_RESID 11 DATA SEQUENCE EQESVKEFLA KAKEDFLKKW ESPAQNTAHL DQFERIKTLG TGSFGRVMLV DATA SEQUENCE KHKETGNHYA MKILDKQKVV KLKQIEHTLN EKRILQAVNF PFLVKLEFSF DATA SEQUENCE KDNSNLYMVM EYVPGGEMFS HLRRIGRFSE PHARFYAAQI VLTFEYLHSL DATA SEQUENCE DLIYRDLKPE NLLIDQQGYI QVTDFGFAKR VKGRTWXLCG TPEYLAPEII DATA SEQUENCE LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI VSGKVRFPSH DATA SEQUENCE FSSDLKDLLR NLLQVDLTKR FGNLKNGVND IKNHKWFATT DWIAIYQRKV DATA SEQUENCE EAPFIPKFKG PGDTSNFDDY EEEEIRVXIN EKCGKEFSEF 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.591 176.600 -0.015 0.000 1.382 11 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 11 E CB 0.000 29.700 29.700 0.000 0.000 0.812 12 Q N -0.046 119.744 119.800 -0.016 0.000 2.012 12 Q HA -0.224 4.017 4.340 -0.165 0.000 0.211 12 Q C 2.528 178.526 176.000 -0.003 0.000 1.009 12 Q CA 4.419 60.211 55.803 -0.018 0.000 0.866 12 Q CB -1.866 26.860 28.738 -0.018 0.000 0.945 12 Q HN 1.603 nan 8.270 nan 0.000 0.414 13 E N -0.038 120.164 120.200 0.003 0.000 2.070 13 E HA -0.197 4.054 4.350 -0.165 0.000 0.197 13 E C 2.332 178.947 176.600 0.025 0.000 1.004 13 E CA 2.167 58.575 56.400 0.013 0.000 0.805 13 E CB -1.144 28.562 29.700 0.011 0.000 0.744 13 E HN 0.792 nan 8.360 nan 0.000 0.451 14 S N -0.766 114.946 115.700 0.020 0.000 2.399 14 S HA -0.116 4.255 4.470 -0.165 0.000 0.231 14 S C 2.193 176.826 174.600 0.055 0.000 1.022 14 S CA 1.378 59.596 58.200 0.031 0.000 0.983 14 S CB -0.377 62.825 63.200 0.005 0.000 0.803 14 S HN 0.415 nan 8.310 nan 0.000 0.480 15 V N 1.736 121.667 119.914 0.028 0.000 2.379 15 V HA -0.082 3.938 4.120 -0.165 0.000 0.245 15 V C 2.522 178.708 176.094 0.154 0.000 1.044 15 V CA 1.922 64.259 62.300 0.061 0.000 1.036 15 V CB -0.534 31.285 31.823 -0.006 0.000 0.664 15 V HN 0.492 nan 8.190 nan 0.000 0.453 16 K N 0.253 120.703 120.400 0.083 0.000 2.097 16 K HA -0.210 4.011 4.320 -0.165 0.000 0.206 16 K C 2.232 178.877 176.600 0.075 0.000 1.049 16 K CA 1.873 58.200 56.287 0.068 0.000 0.933 16 K CB -0.108 32.410 32.500 0.032 0.000 0.717 16 K HN 0.587 nan 8.250 nan 0.000 0.442 17 E N 1.008 121.258 120.200 0.082 0.000 2.031 17 E HA -0.216 4.034 4.350 -0.165 0.000 0.193 17 E C 1.630 178.286 176.600 0.093 0.000 0.994 17 E CA 1.440 57.883 56.400 0.072 0.000 0.800 17 E CB -1.117 28.624 29.700 0.068 0.000 0.752 17 E HN 0.519 nan 8.360 nan 0.000 0.447 18 F N 1.123 121.074 119.950 0.003 0.000 2.091 18 F HA -0.107 4.324 4.527 -0.160 0.000 0.299 18 F C 2.214 178.047 175.800 0.055 0.000 1.103 18 F CA 1.966 59.977 58.000 0.019 0.000 1.228 18 F CB -0.250 38.736 39.000 -0.024 0.000 0.984 18 F HN 0.143 nan 8.300 nan 0.000 0.477 19 L N 0.065 121.272 121.223 -0.027 0.000 2.191 19 L HA -0.153 4.088 4.340 -0.165 0.000 0.212 19 L C 2.792 179.565 176.870 -0.163 0.000 1.103 19 L CA 0.848 55.601 54.840 -0.145 0.000 0.769 19 L CB -1.161 40.948 42.059 0.083 0.000 0.908 19 L HN 0.358 nan 8.230 nan 0.000 0.438 20 A N 0.507 123.273 122.820 -0.091 0.000 1.855 20 A HA -0.212 4.008 4.320 -0.165 0.000 0.215 20 A C 2.323 179.856 177.584 -0.084 0.000 1.191 20 A CA 1.631 53.629 52.037 -0.065 0.000 0.613 20 A CB -0.312 18.673 19.000 -0.025 0.000 0.829 20 A HN 0.255 nan 8.150 nan 0.000 0.442 21 K N -0.153 120.184 120.400 -0.105 0.000 2.097 21 K HA -0.032 4.188 4.320 -0.165 0.000 0.206 21 K C 2.216 178.753 176.600 -0.105 0.000 1.049 21 K CA 1.144 57.379 56.287 -0.087 0.000 0.933 21 K CB -0.331 32.125 32.500 -0.074 0.000 0.717 21 K HN 0.446 nan 8.250 nan 0.000 0.442 22 A N 1.607 124.291 122.820 -0.227 0.000 1.933 22 A HA -0.240 3.980 4.320 -0.165 0.000 0.218 22 A C 2.050 179.611 177.584 -0.038 0.000 1.175 22 A CA 1.799 53.746 52.037 -0.150 0.000 0.628 22 A CB -0.388 18.438 19.000 -0.291 0.000 0.814 22 A HN 0.254 nan 8.150 nan 0.000 0.444 23 K N 0.195 120.543 120.400 -0.086 0.000 2.057 23 K HA -0.213 4.008 4.320 -0.165 0.000 0.206 23 K C 2.091 178.735 176.600 0.074 0.000 1.050 23 K CA 1.697 57.967 56.287 -0.027 0.000 0.935 23 K CB -0.215 32.242 32.500 -0.071 0.000 0.715 23 K HN 0.714 nan 8.250 nan 0.000 0.439 24 E N 0.186 120.404 120.200 0.031 0.000 2.106 24 E HA -0.214 4.036 4.350 -0.165 0.000 0.192 24 E C 1.082 177.714 176.600 0.053 0.000 0.984 24 E CA 1.582 58.004 56.400 0.038 0.000 0.806 24 E CB -0.104 29.605 29.700 0.014 0.000 0.750 24 E HN 0.282 nan 8.360 nan 0.000 0.458 25 D N 0.308 120.746 120.400 0.063 0.000 2.144 25 D HA -0.129 4.411 4.640 -0.165 0.000 0.200 25 D C 1.637 178.001 176.300 0.106 0.000 0.978 25 D CA 0.860 54.903 54.000 0.072 0.000 0.833 25 D CB -0.470 40.376 40.800 0.077 0.000 0.961 25 D HN 0.264 nan 8.370 nan 0.000 0.470 26 F N 1.489 121.448 119.950 0.015 0.000 2.075 26 F HA -0.136 4.292 4.527 -0.164 0.000 0.297 26 F C 2.055 177.900 175.800 0.075 0.000 1.113 26 F CA 1.234 59.249 58.000 0.026 0.000 1.218 26 F CB -0.457 38.501 39.000 -0.070 0.000 0.984 26 F HN -0.136 nan 8.300 nan 0.000 0.472 27 L N 0.391 121.558 121.223 -0.093 0.000 2.191 27 L HA -0.216 4.025 4.340 -0.165 0.000 0.212 27 L C 2.587 179.424 176.870 -0.055 0.000 1.103 27 L CA 1.611 56.382 54.840 -0.115 0.000 0.769 27 L CB -0.720 41.368 42.059 0.049 0.000 0.908 27 L HN 0.198 nan 8.230 nan 0.000 0.438 28 K N 0.687 121.065 120.400 -0.037 0.000 2.001 28 K HA -0.196 4.025 4.320 -0.165 0.000 0.208 28 K C 2.083 178.653 176.600 -0.049 0.000 1.048 28 K CA 1.445 57.717 56.287 -0.024 0.000 0.932 28 K CB 0.076 32.572 32.500 -0.007 0.000 0.715 28 K HN 0.197 nan 8.250 nan 0.000 0.437 29 K N -0.241 120.117 120.400 -0.070 0.000 2.155 29 K HA -0.150 4.071 4.320 -0.165 0.000 0.203 29 K C 1.944 178.478 176.600 -0.110 0.000 1.052 29 K CA 1.176 57.418 56.287 -0.075 0.000 0.948 29 K CB -0.241 32.233 32.500 -0.044 0.000 0.728 29 K HN 0.427 nan 8.250 nan 0.000 0.448 30 W N 2.386 123.412 121.300 -0.457 0.000 2.388 30 W HA -0.173 4.388 4.660 -0.165 0.000 0.294 30 W C 0.983 177.348 176.519 -0.257 0.000 1.212 30 W CA 1.491 58.541 57.345 -0.491 0.000 1.271 30 W CB 0.183 29.105 29.460 -0.898 0.000 1.126 30 W HN 0.133 nan 8.180 nan 0.000 0.535 31 E N -0.578 119.555 120.200 -0.111 0.000 2.299 31 E HA -0.068 4.183 4.350 -0.165 0.000 0.193 31 E C 0.590 177.101 176.600 -0.148 0.000 0.998 31 E CA 0.467 56.787 56.400 -0.133 0.000 0.851 31 E CB 0.139 29.826 29.700 -0.021 0.000 0.795 31 E HN -0.161 nan 8.360 nan 0.000 0.492 32 S N 1.495 117.118 115.700 -0.128 0.000 2.128 32 S HA 0.190 4.561 4.470 -0.165 0.000 0.157 32 S C -2.569 171.964 174.600 -0.111 0.000 1.650 32 S CA -1.290 56.848 58.200 -0.103 0.000 1.269 32 S CB 0.541 63.704 63.200 -0.061 0.000 1.227 32 S HN 0.046 nan 8.310 nan 0.000 0.405 33 P HA 0.181 nan 4.420 nan 0.000 0.267 33 P C -0.250 176.991 177.300 -0.098 0.000 1.200 33 P CA -0.117 62.894 63.100 -0.149 0.000 0.772 33 P CB 0.558 32.127 31.700 -0.219 0.000 0.855 34 A N 3.217 125.990 122.820 -0.077 0.000 2.386 34 A HA 0.300 4.521 4.320 -0.165 0.000 0.248 34 A C 0.165 177.722 177.584 -0.044 0.000 1.082 34 A CA 0.050 52.063 52.037 -0.040 0.000 0.789 34 A CB 0.029 19.017 19.000 -0.021 0.000 1.025 34 A HN 0.646 nan 8.150 nan 0.000 0.490 35 Q N -0.150 119.653 119.800 0.006 0.000 2.377 35 Q HA 0.307 4.547 4.340 -0.165 0.000 0.279 35 Q C -0.827 175.240 176.000 0.112 0.000 1.049 35 Q CA -0.860 54.965 55.803 0.037 0.000 0.825 35 Q CB 1.826 30.582 28.738 0.031 0.000 1.401 35 Q HN 0.953 nan 8.270 nan 0.000 0.404 36 N N 0.607 119.419 118.700 0.186 0.000 2.650 36 N HA -0.190 4.451 4.740 -0.165 0.000 0.272 36 N C -0.118 175.525 175.510 0.223 0.000 1.058 36 N CA 1.245 54.446 53.050 0.251 0.000 0.765 36 N CB -0.549 38.054 38.487 0.193 0.000 0.902 36 N HN 0.681 nan 8.380 nan 0.000 0.551 37 T N -1.776 112.954 114.554 0.293 0.000 3.163 37 T HA 0.660 4.911 4.350 -0.165 0.000 0.252 37 T C 0.591 175.489 174.700 0.331 0.000 1.056 37 T CA 0.316 62.597 62.100 0.302 0.000 0.947 37 T CB 0.279 69.344 68.868 0.329 0.000 1.016 37 T HN 0.734 nan 8.240 nan 0.000 0.554 38 A N 0.212 123.152 122.820 0.200 0.000 2.438 38 A HA 0.693 4.913 4.320 -0.165 0.000 0.301 38 A C -1.820 175.408 177.584 -0.593 0.000 1.101 38 A CA -1.043 50.914 52.037 -0.134 0.000 0.621 38 A CB 0.710 19.662 19.000 -0.080 0.000 1.350 38 A HN 0.536 nan 8.150 nan 0.000 0.496 39 H N -1.001 117.498 119.070 -0.951 0.000 2.930 39 H HA 0.541 4.998 4.556 -0.165 0.000 0.371 39 H C 0.568 175.328 175.328 -0.948 0.000 1.169 39 H CA -0.424 55.002 56.048 -1.036 0.000 1.157 39 H CB 1.421 30.884 29.762 -0.497 0.000 1.789 39 H HN 0.753 nan 8.280 nan 0.000 0.547 40 L N 2.027 122.579 121.223 -1.117 0.000 2.043 40 L HA -0.145 4.096 4.340 -0.165 0.000 0.212 40 L C 1.049 177.862 176.870 -0.094 0.000 1.075 40 L CA 2.078 56.686 54.840 -0.386 0.000 0.752 40 L CB -0.472 41.330 42.059 -0.428 0.000 0.891 40 L HN 0.778 nan 8.230 nan 0.000 0.432 41 D N -0.841 119.534 120.400 -0.042 0.000 2.378 41 D HA -0.157 4.383 4.640 -0.165 0.000 0.222 41 D C 1.876 178.060 176.300 -0.194 0.000 0.980 41 D CA 0.650 54.630 54.000 -0.033 0.000 0.907 41 D CB 0.009 40.833 40.800 0.040 0.000 0.899 41 D HN 0.626 nan 8.370 nan 0.000 0.527 42 Q N -0.682 118.881 119.800 -0.395 0.000 2.432 42 Q HA 0.046 4.287 4.340 -0.165 0.000 0.205 42 Q C -0.203 175.191 176.000 -1.009 0.000 0.945 42 Q CA 0.410 55.722 55.803 -0.817 0.000 0.924 42 Q CB 0.319 28.337 28.738 -1.201 0.000 1.016 42 Q HN 0.208 nan 8.270 nan 0.000 0.503 43 F N 0.302 120.110 119.950 -0.236 0.000 2.520 43 F HA 0.311 4.738 4.527 -0.165 0.000 0.322 43 F C 0.071 175.828 175.800 -0.071 0.000 1.103 43 F CA -1.188 56.738 58.000 -0.124 0.000 0.926 43 F CB 1.427 40.414 39.000 -0.022 0.000 1.154 43 F HN -0.200 nan 8.300 nan 0.000 0.453 44 E N 3.150 123.424 120.200 0.123 0.000 2.200 44 E HA 0.309 4.560 4.350 -0.165 0.000 0.283 44 E C -0.521 176.139 176.600 0.100 0.000 1.015 44 E CA -0.761 55.682 56.400 0.071 0.000 0.819 44 E CB 0.831 30.550 29.700 0.032 0.000 1.081 44 E HN 0.577 nan 8.360 nan 0.000 0.397 45 R N 4.141 124.689 120.500 0.079 0.000 2.389 45 R HA 0.141 4.382 4.340 -0.165 0.000 0.295 45 R C 0.730 177.063 176.300 0.055 0.000 1.075 45 R CA -0.139 56.003 56.100 0.069 0.000 1.005 45 R CB 0.579 30.914 30.300 0.059 0.000 0.987 45 R HN 0.584 nan 8.270 nan 0.000 0.452 46 I N 1.351 121.949 120.570 0.047 0.000 3.523 46 I HA 0.199 4.269 4.170 -0.165 0.000 0.244 46 I C 0.296 176.428 176.117 0.025 0.000 1.110 46 I CA 0.747 62.071 61.300 0.040 0.000 1.517 46 I CB -0.415 37.613 38.000 0.048 0.000 1.505 46 I HN 0.471 nan 8.210 nan 0.000 0.460 47 K N -0.159 120.242 120.400 0.003 0.000 2.551 47 K HA 0.366 4.586 4.320 -0.165 0.000 0.269 47 K C -1.155 175.445 176.600 -0.000 0.000 0.949 47 K CA -0.383 55.913 56.287 0.015 0.000 0.849 47 K CB 2.123 34.635 32.500 0.019 0.000 1.411 47 K HN -0.098 nan 8.250 nan 0.000 0.432 48 T N 3.622 118.199 114.554 0.039 0.000 2.761 48 T HA 0.239 4.489 4.350 -0.165 0.000 0.296 48 T C 1.107 175.833 174.700 0.042 0.000 0.934 48 T CA -0.226 61.883 62.100 0.015 0.000 1.091 48 T CB 0.436 69.325 68.868 0.036 0.000 0.896 48 T HN 0.442 nan 8.240 nan 0.000 0.515 49 L N 2.359 123.539 121.223 -0.073 0.000 2.416 49 L HA 0.385 4.626 4.340 -0.165 0.000 0.216 49 L C 1.322 178.174 176.870 -0.029 0.000 1.098 49 L CA -0.020 54.765 54.840 -0.092 0.000 0.840 49 L CB 0.130 41.981 42.059 -0.345 0.000 0.981 49 L HN 0.757 nan 8.230 nan 0.000 0.462 50 G N -0.796 107.788 108.800 -0.360 0.000 2.596 50 G HA2 0.513 4.374 3.960 -0.165 0.000 0.296 50 G HA3 0.513 4.374 3.960 -0.165 0.000 0.296 50 G C -1.274 173.358 174.900 -0.446 0.000 1.513 50 G CA -0.346 44.409 45.100 -0.575 0.000 0.851 50 G HN -0.168 nan 8.290 nan 0.000 0.548 51 T N -1.201 113.058 114.554 -0.492 0.000 2.932 51 T HA 0.933 5.184 4.350 -0.165 0.000 0.318 51 T C 0.075 174.564 174.700 -0.350 0.000 1.265 51 T CA -0.166 61.667 62.100 -0.445 0.000 1.036 51 T CB 1.929 70.592 68.868 -0.342 0.000 1.209 51 T HN 2.164 nan 8.240 nan 0.000 0.484 52 G N -0.039 108.317 108.800 -0.740 0.000 2.340 52 G HA2 0.443 4.304 3.960 -0.165 0.000 0.299 52 G HA3 0.443 4.304 3.960 -0.165 0.000 0.299 52 G C 0.567 175.201 174.900 -0.443 0.000 1.291 52 G CA 0.151 45.035 45.100 -0.361 0.000 0.841 52 G HN 0.803 nan 8.290 nan 0.000 0.500 53 S N -1.065 114.555 115.700 -0.134 0.000 2.444 53 S HA -0.199 4.172 4.470 -0.165 0.000 0.244 53 S C 2.000 176.546 174.600 -0.090 0.000 1.025 53 S CA 2.740 60.897 58.200 -0.072 0.000 0.995 53 S CB -0.631 62.593 63.200 0.041 0.000 0.781 53 S HN 1.165 nan 8.310 nan 0.000 0.496 54 F N -0.056 119.903 119.950 0.014 0.000 2.811 54 F HA 0.539 4.967 4.527 -0.164 0.000 0.301 54 F C 1.087 176.872 175.800 -0.025 0.000 1.151 54 F CA 0.092 58.100 58.000 0.013 0.000 1.412 54 F CB -0.636 38.397 39.000 0.055 0.000 1.113 54 F HN 0.338 nan 8.300 nan 0.000 0.579 55 G N 1.563 109.973 108.800 -0.650 0.000 2.384 55 G HA2 -0.008 3.853 3.960 -0.165 0.000 0.200 55 G HA3 -0.008 3.853 3.960 -0.165 0.000 0.200 55 G C -1.050 173.442 174.900 -0.680 0.000 1.205 55 G CA -0.519 44.303 45.100 -0.464 0.000 1.116 55 G HN 0.835 nan 8.290 nan 0.000 0.547 56 R N -1.378 118.923 120.500 -0.331 0.000 2.548 56 R HA 0.659 4.899 4.340 -0.165 0.000 0.280 56 R C -1.613 174.667 176.300 -0.033 0.000 1.061 56 R CA -0.903 55.065 56.100 -0.220 0.000 0.915 56 R CB 1.883 32.057 30.300 -0.211 0.000 1.210 56 R HN 0.826 nan 8.270 nan 0.000 0.442 57 V N 4.998 124.936 119.914 0.040 0.000 2.370 57 V HA 0.446 4.467 4.120 -0.165 0.000 0.283 57 V C 0.077 176.162 176.094 -0.015 0.000 1.023 57 V CA -0.510 61.827 62.300 0.062 0.000 0.857 57 V CB 1.378 33.286 31.823 0.142 0.000 0.985 57 V HN 0.749 nan 8.190 nan 0.000 0.443 58 M N 4.818 124.411 119.600 -0.012 0.000 2.456 58 M HA 0.517 4.898 4.480 -0.165 0.000 0.324 58 M C -0.809 175.458 176.300 -0.055 0.000 1.124 58 M CA -0.912 54.368 55.300 -0.033 0.000 0.959 58 M CB 2.278 34.875 32.600 -0.005 0.000 1.692 58 M HN 0.518 nan 8.290 nan 0.000 0.444 59 L N 4.596 125.746 121.223 -0.122 0.000 2.360 59 L HA 0.534 4.775 4.340 -0.165 0.000 0.276 59 L C -0.676 176.153 176.870 -0.067 0.000 1.121 59 L CA -0.099 54.603 54.840 -0.230 0.000 0.845 59 L CB 0.669 42.506 42.059 -0.369 0.000 1.143 59 L HN 0.551 nan 8.230 nan 0.000 0.452 60 V N 2.133 122.053 119.914 0.010 0.000 3.102 60 V HA 0.687 4.708 4.120 -0.165 0.000 0.312 60 V C -0.865 175.340 176.094 0.185 0.000 1.135 60 V CA -1.035 61.336 62.300 0.118 0.000 1.022 60 V CB 1.856 33.759 31.823 0.134 0.000 1.056 60 V HN 0.854 nan 8.190 nan 0.000 0.436 61 K N 0.985 121.493 120.400 0.180 0.000 2.471 61 K HA 0.411 4.632 4.320 -0.165 0.000 0.252 61 K C -1.193 175.532 176.600 0.208 0.000 0.938 61 K CA -0.713 55.608 56.287 0.055 0.000 0.796 61 K CB 1.431 33.831 32.500 -0.166 0.000 1.161 61 K HN 1.104 nan 8.250 nan 0.000 0.425 62 H N 3.687 122.884 119.070 0.211 0.000 3.026 62 H HA 0.030 4.487 4.556 -0.165 0.000 0.289 62 H C 0.738 176.031 175.328 -0.058 0.000 1.022 62 H CA 0.880 56.976 56.048 0.080 0.000 1.477 62 H CB 0.854 30.733 29.762 0.194 0.000 1.510 62 H HN 0.591 nan 8.280 nan 0.000 0.535 63 K N 3.223 123.451 120.400 -0.287 0.000 2.113 63 K HA -0.199 4.021 4.320 -0.165 0.000 0.208 63 K C 1.437 177.997 176.600 -0.067 0.000 1.047 63 K CA 1.948 58.134 56.287 -0.170 0.000 0.928 63 K CB 0.179 32.540 32.500 -0.232 0.000 0.716 63 K HN 0.743 nan 8.250 nan 0.000 0.446 64 E N -0.591 119.608 120.200 -0.002 0.000 2.102 64 E HA -0.079 4.172 4.350 -0.165 0.000 0.190 64 E C 2.090 178.778 176.600 0.147 0.000 0.971 64 E CA 1.461 57.916 56.400 0.093 0.000 0.821 64 E CB 0.220 29.976 29.700 0.094 0.000 0.777 64 E HN 0.406 nan 8.360 nan 0.000 0.460 65 T N -2.926 111.788 114.554 0.266 0.000 3.035 65 T HA 0.147 4.398 4.350 -0.165 0.000 0.259 65 T C 1.677 176.418 174.700 0.069 0.000 1.078 65 T CA 0.765 62.924 62.100 0.098 0.000 1.132 65 T CB 0.403 69.263 68.868 -0.014 0.000 0.900 65 T HN 0.290 nan 8.240 nan 0.000 0.480 66 G N 1.611 110.456 108.800 0.075 0.000 2.176 66 G HA2 -0.238 3.623 3.960 -0.165 0.000 0.253 66 G HA3 -0.238 3.623 3.960 -0.165 0.000 0.253 66 G C -0.036 174.800 174.900 -0.106 0.000 0.979 66 G CA -0.099 44.988 45.100 -0.023 0.000 0.641 66 G HN 0.617 nan 8.290 nan 0.000 0.530 67 N N 0.858 119.534 118.700 -0.040 0.000 2.513 67 N HA 0.362 5.003 4.740 -0.165 0.000 0.268 67 N C 0.011 175.312 175.510 -0.348 0.000 1.180 67 N CA 0.278 53.234 53.050 -0.156 0.000 0.948 67 N CB 0.369 38.766 38.487 -0.151 0.000 1.083 67 N HN 0.482 nan 8.380 nan 0.000 0.455 68 H N 1.007 119.929 119.070 -0.247 0.000 2.472 68 H HA 0.410 4.867 4.556 -0.165 0.000 0.335 68 H C -0.614 174.490 175.328 -0.372 0.000 1.136 68 H CA 0.031 55.969 56.048 -0.183 0.000 1.264 68 H CB 0.690 30.427 29.762 -0.040 0.000 1.486 68 H HN 0.443 nan 8.280 nan 0.000 0.517 69 Y N -0.547 119.907 120.300 0.257 0.000 2.615 69 Y HA 0.569 5.020 4.550 -0.166 0.000 0.341 69 Y C -0.551 175.415 175.900 0.111 0.000 1.089 69 Y CA -1.401 56.846 58.100 0.246 0.000 1.049 69 Y CB 1.577 40.173 38.460 0.226 0.000 1.296 69 Y HN 0.695 nan 8.280 nan 0.000 0.470 70 A N 2.401 125.445 122.820 0.373 0.000 2.273 70 A HA 0.614 4.835 4.320 -0.165 0.000 0.320 70 A C -0.803 176.877 177.584 0.160 0.000 1.358 70 A CA -0.533 51.642 52.037 0.230 0.000 0.910 70 A CB 0.016 19.211 19.000 0.324 0.000 1.159 70 A HN 0.782 nan 8.150 nan 0.000 0.526 71 M N 3.686 123.333 119.600 0.077 0.000 2.088 71 M HA 0.306 4.687 4.480 -0.165 0.000 0.346 71 M C -0.139 176.186 176.300 0.041 0.000 1.111 71 M CA -0.300 55.017 55.300 0.029 0.000 1.017 71 M CB 0.558 33.140 32.600 -0.030 0.000 1.568 71 M HN 0.640 nan 8.290 nan 0.000 0.445 72 K N 6.245 126.673 120.400 0.046 0.000 2.227 72 K HA 0.483 4.703 4.320 -0.165 0.000 0.280 72 K C -1.474 175.092 176.600 -0.056 0.000 1.041 72 K CA -0.343 55.970 56.287 0.043 0.000 0.905 72 K CB 0.660 33.216 32.500 0.094 0.000 1.068 72 K HN 0.744 nan 8.250 nan 0.000 0.470 73 I N 5.642 126.143 120.570 -0.115 0.000 2.378 73 I HA 0.272 4.343 4.170 -0.165 0.000 0.291 73 I C -1.152 174.774 176.117 -0.319 0.000 0.992 73 I CA -1.195 59.922 61.300 -0.305 0.000 1.154 73 I CB 1.334 39.191 38.000 -0.238 0.000 1.315 73 I HN 0.378 nan 8.210 nan 0.000 0.448 74 L N 5.345 126.296 121.223 -0.453 0.000 2.385 74 L HA 0.412 4.653 4.340 -0.165 0.000 0.273 74 L C -0.178 176.424 176.870 -0.448 0.000 0.990 74 L CA -0.438 54.177 54.840 -0.375 0.000 0.821 74 L CB 1.353 43.212 42.059 -0.333 0.000 1.279 74 L HN 0.474 nan 8.230 nan 0.000 0.412 75 D N 2.818 123.021 120.400 -0.328 0.000 2.325 75 D HA 0.097 4.638 4.640 -0.165 0.000 0.251 75 D C 0.770 176.893 176.300 -0.295 0.000 1.196 75 D CA -0.033 53.795 54.000 -0.286 0.000 0.866 75 D CB 1.190 41.876 40.800 -0.190 0.000 1.101 75 D HN 0.512 nan 8.370 nan 0.000 0.476 76 K N 2.763 122.942 120.400 -0.369 0.000 2.020 76 K HA -0.237 3.984 4.320 -0.165 0.000 0.212 76 K C 1.980 178.523 176.600 -0.095 0.000 1.050 76 K CA 1.480 57.525 56.287 -0.403 0.000 0.929 76 K CB 0.037 32.302 32.500 -0.392 0.000 0.714 76 K HN 0.569 nan 8.250 nan 0.000 0.443 77 Q N 0.746 120.510 119.800 -0.061 0.000 2.112 77 Q HA -0.228 4.013 4.340 -0.165 0.000 0.206 77 Q C 2.148 178.143 176.000 -0.008 0.000 0.987 77 Q CA 1.521 57.320 55.803 -0.006 0.000 0.858 77 Q CB -0.152 28.573 28.738 -0.021 0.000 0.905 77 Q HN 0.079 nan 8.270 nan 0.000 0.420 78 K N 0.484 120.854 120.400 -0.049 0.000 2.057 78 K HA -0.092 4.129 4.320 -0.165 0.000 0.206 78 K C 1.871 178.458 176.600 -0.022 0.000 1.050 78 K CA 0.854 57.114 56.287 -0.046 0.000 0.935 78 K CB -0.323 32.129 32.500 -0.081 0.000 0.715 78 K HN 0.021 nan 8.250 nan 0.000 0.439 79 V N 0.024 119.923 119.914 -0.024 0.000 2.287 79 V HA -0.243 3.777 4.120 -0.165 0.000 0.248 79 V C 2.232 178.387 176.094 0.101 0.000 1.053 79 V CA 1.799 64.121 62.300 0.037 0.000 1.027 79 V CB -0.420 31.441 31.823 0.064 0.000 0.646 79 V HN 0.100 nan 8.190 nan 0.000 0.447 80 V N 0.152 120.154 119.914 0.146 0.000 2.343 80 V HA -0.254 3.767 4.120 -0.165 0.000 0.247 80 V C 2.575 178.697 176.094 0.048 0.000 1.051 80 V CA 2.157 64.523 62.300 0.111 0.000 1.036 80 V CB -0.748 31.144 31.823 0.115 0.000 0.654 80 V HN 0.521 nan 8.190 nan 0.000 0.451 81 K N 0.555 120.973 120.400 0.031 0.000 2.063 81 K HA -0.132 4.089 4.320 -0.165 0.000 0.208 81 K C 1.840 178.444 176.600 0.007 0.000 1.048 81 K CA 1.707 58.002 56.287 0.013 0.000 0.928 81 K CB -0.402 32.099 32.500 0.003 0.000 0.713 81 K HN 0.470 nan 8.250 nan 0.000 0.442 82 L N 1.113 122.338 121.223 0.003 0.000 2.610 82 L HA 0.041 4.282 4.340 -0.165 0.000 0.232 82 L C 0.331 177.188 176.870 -0.022 0.000 1.149 82 L CA 0.285 55.119 54.840 -0.010 0.000 0.872 82 L CB -0.292 41.755 42.059 -0.019 0.000 0.992 82 L HN 0.174 nan 8.230 nan 0.000 0.447 83 K N 0.785 121.185 120.400 -0.001 0.000 3.148 83 K HA -0.253 3.968 4.320 -0.165 0.000 0.267 83 K C 0.355 176.936 176.600 -0.031 0.000 0.996 83 K CA 0.434 56.723 56.287 0.003 0.000 0.737 83 K CB -1.408 31.096 32.500 0.007 0.000 1.308 83 K HN 0.493 nan 8.250 nan 0.000 0.470 84 Q N -0.315 119.477 119.800 -0.013 0.000 2.157 84 Q HA 0.254 4.494 4.340 -0.165 0.000 0.229 84 Q C 1.442 177.540 176.000 0.162 0.000 0.827 84 Q CA -0.291 55.487 55.803 -0.042 0.000 1.055 84 Q CB 0.420 29.095 28.738 -0.105 0.000 1.157 84 Q HN 0.404 nan 8.270 nan 0.000 0.482 85 I N 0.770 121.434 120.570 0.157 0.000 2.091 85 I HA -0.321 3.749 4.170 -0.165 0.000 0.239 85 I C 1.978 178.189 176.117 0.157 0.000 1.061 85 I CA 1.242 62.620 61.300 0.130 0.000 1.317 85 I CB -0.040 37.887 38.000 -0.122 0.000 1.031 85 I HN 0.273 nan 8.210 nan 0.000 0.401 86 E N 0.176 120.464 120.200 0.146 0.000 2.110 86 E HA -0.207 4.043 4.350 -0.165 0.000 0.193 86 E C 2.083 178.754 176.600 0.118 0.000 0.988 86 E CA 1.263 57.721 56.400 0.098 0.000 0.804 86 E CB -0.566 29.158 29.700 0.039 0.000 0.745 86 E HN 0.647 nan 8.360 nan 0.000 0.458 87 H N 0.083 119.186 119.070 0.055 0.000 2.352 87 H HA -0.050 4.406 4.556 -0.166 0.000 0.299 87 H C 2.018 177.383 175.328 0.061 0.000 1.097 87 H CA 1.707 57.770 56.048 0.025 0.000 1.311 87 H CB 0.013 29.745 29.762 -0.049 0.000 1.377 87 H HN 0.131 nan 8.280 nan 0.000 0.504 88 T N 1.356 116.062 114.554 0.253 0.000 2.812 88 T HA -0.043 4.208 4.350 -0.165 0.000 0.264 88 T C 2.425 177.311 174.700 0.310 0.000 1.042 88 T CA 0.480 62.730 62.100 0.251 0.000 1.140 88 T CB -0.237 68.777 68.868 0.243 0.000 0.870 88 T HN 0.149 nan 8.240 nan 0.000 0.445 89 L N 1.270 122.679 121.223 0.309 0.000 2.083 89 L HA -0.120 4.120 4.340 -0.165 0.000 0.209 89 L C 2.572 179.512 176.870 0.115 0.000 1.083 89 L CA 1.196 56.188 54.840 0.254 0.000 0.752 89 L CB -0.538 41.625 42.059 0.173 0.000 0.899 89 L HN 0.263 nan 8.230 nan 0.000 0.433 90 N N 0.172 118.942 118.700 0.118 0.000 2.142 90 N HA -0.242 4.399 4.740 -0.165 0.000 0.186 90 N C 1.820 177.438 175.510 0.179 0.000 1.023 90 N CA 1.332 54.455 53.050 0.122 0.000 0.852 90 N CB 0.033 38.594 38.487 0.123 0.000 0.998 90 N HN 0.315 nan 8.380 nan 0.000 0.424 91 E N 0.076 120.389 120.200 0.188 0.000 2.085 91 E HA -0.243 4.008 4.350 -0.165 0.000 0.194 91 E C 1.743 178.437 176.600 0.156 0.000 0.994 91 E CA 0.988 57.525 56.400 0.229 0.000 0.801 91 E CB -0.043 29.792 29.700 0.225 0.000 0.743 91 E HN 0.145 nan 8.360 nan 0.000 0.453 92 K N 1.093 121.547 120.400 0.090 0.000 2.103 92 K HA -0.139 4.082 4.320 -0.165 0.000 0.204 92 K C 2.231 178.774 176.600 -0.094 0.000 1.052 92 K CA 0.987 57.239 56.287 -0.058 0.000 0.945 92 K CB -0.204 32.109 32.500 -0.311 0.000 0.722 92 K HN 0.097 nan 8.250 nan 0.000 0.443 93 R N 0.454 120.914 120.500 -0.068 0.000 2.075 93 R HA -0.040 4.201 4.340 -0.165 0.000 0.232 93 R C 2.417 178.790 176.300 0.121 0.000 1.126 93 R CA 1.219 57.252 56.100 -0.113 0.000 0.963 93 R CB -0.215 29.901 30.300 -0.307 0.000 0.858 93 R HN 0.136 nan 8.270 nan 0.000 0.435 94 I N 0.851 121.611 120.570 0.318 0.000 2.142 94 I HA -0.317 3.754 4.170 -0.165 0.000 0.240 94 I C 2.337 178.544 176.117 0.150 0.000 1.078 94 I CA 1.206 62.767 61.300 0.434 0.000 1.343 94 I CB -0.247 37.960 38.000 0.345 0.000 1.046 94 I HN 0.240 nan 8.210 nan 0.000 0.405 95 L N 0.524 121.739 121.223 -0.013 0.000 2.081 95 L HA -0.268 3.973 4.340 -0.165 0.000 0.212 95 L C 2.613 179.472 176.870 -0.018 0.000 1.080 95 L CA 1.672 56.454 54.840 -0.098 0.000 0.754 95 L CB -0.515 41.501 42.059 -0.071 0.000 0.893 95 L HN 0.446 nan 8.230 nan 0.000 0.433 96 Q N -0.880 118.919 119.800 -0.002 0.000 2.435 96 Q HA -0.003 4.238 4.340 -0.165 0.000 0.207 96 Q C 1.655 177.677 176.000 0.038 0.000 0.956 96 Q CA 1.220 57.018 55.803 -0.009 0.000 0.917 96 Q CB -0.154 28.550 28.738 -0.056 0.000 0.997 96 Q HN 0.334 nan 8.270 nan 0.000 0.497 97 A N 0.689 123.579 122.820 0.118 0.000 2.014 97 A HA 0.324 4.545 4.320 -0.165 0.000 0.210 97 A C 0.994 178.775 177.584 0.329 0.000 1.188 97 A CA 0.371 52.507 52.037 0.164 0.000 0.731 97 A CB -0.112 18.974 19.000 0.143 0.000 0.858 97 A HN 0.345 nan 8.150 nan 0.000 0.464 98 V N -1.255 118.857 119.914 0.331 0.000 3.036 98 V HA 0.650 4.671 4.120 -0.165 0.000 0.308 98 V C -0.503 175.730 176.094 0.232 0.000 1.070 98 V CA -0.440 62.078 62.300 0.362 0.000 1.056 98 V CB 1.242 33.233 31.823 0.279 0.000 1.084 98 V HN 0.433 nan 8.190 nan 0.000 0.471 99 N N 1.152 120.002 118.700 0.250 0.000 2.752 99 N HA 0.474 5.115 4.740 -0.165 0.000 0.268 99 N C -1.861 173.634 175.510 -0.025 0.000 1.190 99 N CA -0.331 52.776 53.050 0.095 0.000 0.897 99 N CB 1.241 39.790 38.487 0.104 0.000 1.515 99 N HN 0.831 nan 8.380 nan 0.000 0.567 100 F N 4.478 124.239 119.950 -0.315 0.000 2.641 100 F HA 0.586 5.013 4.527 -0.168 0.000 0.308 100 F C -1.747 173.822 175.800 -0.386 0.000 1.105 100 F CA -1.725 56.003 58.000 -0.452 0.000 0.964 100 F CB 2.073 40.672 39.000 -0.669 0.000 1.294 100 F HN 0.244 nan 8.300 nan 0.000 0.442 101 P HA -0.153 nan 4.420 nan 0.000 0.219 101 P C 0.731 177.544 177.300 -0.813 0.000 1.146 101 P CA 1.666 64.108 63.100 -1.096 0.000 0.808 101 P CB 0.065 30.744 31.700 -1.701 0.000 0.779 102 F N -0.938 118.923 119.950 -0.148 0.000 2.639 102 F HA 0.312 4.743 4.527 -0.161 0.000 0.302 102 F C 1.133 176.997 175.800 0.107 0.000 1.097 102 F CA -0.536 57.479 58.000 0.025 0.000 1.294 102 F CB -0.371 38.677 39.000 0.081 0.000 1.027 102 F HN -0.237 nan 8.300 nan 0.000 0.550 103 L N 0.946 122.301 121.223 0.220 0.000 2.296 103 L HA 0.429 4.670 4.340 -0.165 0.000 0.286 103 L C -0.126 176.835 176.870 0.151 0.000 1.023 103 L CA -0.984 53.998 54.840 0.236 0.000 0.812 103 L CB 1.776 43.975 42.059 0.233 0.000 1.223 103 L HN -0.305 nan 8.230 nan 0.000 0.421 104 V N 3.902 123.927 119.914 0.184 0.000 2.599 104 V HA -0.013 4.008 4.120 -0.165 0.000 0.300 104 V C 0.617 176.775 176.094 0.106 0.000 1.034 104 V CA -0.131 62.256 62.300 0.146 0.000 1.115 104 V CB 0.371 32.305 31.823 0.185 0.000 0.934 104 V HN 0.675 nan 8.190 nan 0.000 0.485 105 K N 3.737 124.183 120.400 0.076 0.000 2.185 105 K HA 0.410 4.631 4.320 -0.165 0.000 0.271 105 K C -0.506 176.122 176.600 0.046 0.000 1.013 105 K CA -0.711 55.601 56.287 0.041 0.000 0.943 105 K CB 0.997 33.508 32.500 0.018 0.000 0.998 105 K HN 0.433 nan 8.250 nan 0.000 0.468 106 L N 3.384 124.609 121.223 0.004 0.000 2.255 106 L HA 0.100 4.341 4.340 -0.165 0.000 0.289 106 L C 0.858 177.672 176.870 -0.095 0.000 1.046 106 L CA 0.414 55.247 54.840 -0.012 0.000 0.816 106 L CB 0.616 42.665 42.059 -0.017 0.000 1.197 106 L HN 0.594 nan 8.230 nan 0.000 0.427 107 E N 4.376 124.479 120.200 -0.160 0.000 2.051 107 E HA 0.076 4.327 4.350 -0.165 0.000 0.189 107 E C -0.424 175.698 176.600 -0.796 0.000 0.979 107 E CA 1.208 57.308 56.400 -0.500 0.000 0.803 107 E CB 0.110 29.453 29.700 -0.596 0.000 0.761 107 E HN 0.515 nan 8.360 nan 0.000 0.451 108 F N -0.782 119.164 119.950 -0.007 0.000 2.662 108 F HA 0.338 4.766 4.527 -0.165 0.000 0.312 108 F C -0.295 175.570 175.800 0.108 0.000 1.113 108 F CA -1.067 56.999 58.000 0.111 0.000 0.951 108 F CB 1.910 41.065 39.000 0.258 0.000 1.344 108 F HN -0.272 nan 8.300 nan 0.000 0.462 109 S N 1.165 117.103 115.700 0.398 0.000 2.533 109 S HA 0.916 5.287 4.470 -0.165 0.000 0.271 109 S C -1.397 173.455 174.600 0.421 0.000 1.143 109 S CA -0.683 57.649 58.200 0.220 0.000 0.891 109 S CB 2.029 65.248 63.200 0.031 0.000 1.105 109 S HN 1.036 nan 8.310 nan 0.000 0.468 110 F N -0.908 119.281 119.950 0.398 0.000 2.926 110 F HA 0.838 5.266 4.527 -0.166 0.000 0.321 110 F C -1.577 174.466 175.800 0.405 0.000 1.168 110 F CA -1.120 57.083 58.000 0.337 0.000 0.890 110 F CB 0.799 39.897 39.000 0.163 0.000 1.357 110 F HN 0.901 nan 8.300 nan 0.000 0.468 111 K N -0.327 120.364 120.400 0.485 0.000 2.533 111 K HA 0.763 4.984 4.320 -0.165 0.000 0.272 111 K C -2.257 174.519 176.600 0.293 0.000 0.985 111 K CA -0.803 55.655 56.287 0.284 0.000 0.876 111 K CB 2.980 35.507 32.500 0.045 0.000 1.452 111 K HN 0.774 nan 8.250 nan 0.000 0.439 112 D N -0.743 119.794 120.400 0.229 0.000 2.801 112 D HA 0.175 4.715 4.640 -0.165 0.000 0.277 112 D C 0.206 176.553 176.300 0.079 0.000 1.125 112 D CA -0.772 53.321 54.000 0.156 0.000 1.102 112 D CB 0.161 41.058 40.800 0.162 0.000 1.400 112 D HN 0.647 nan 8.370 nan 0.000 0.601 113 N N -1.058 117.681 118.700 0.066 0.000 2.137 113 N HA -0.147 4.494 4.740 -0.165 0.000 0.190 113 N C 0.869 176.380 175.510 0.000 0.000 1.017 113 N CA 1.648 54.721 53.050 0.037 0.000 0.859 113 N CB -0.021 38.488 38.487 0.037 0.000 1.002 113 N HN 0.289 nan 8.380 nan 0.000 0.428 114 S N -0.995 114.694 115.700 -0.017 0.000 2.575 114 S HA 0.189 4.559 4.470 -0.165 0.000 0.230 114 S C 0.099 174.586 174.600 -0.188 0.000 1.062 114 S CA -0.340 57.813 58.200 -0.077 0.000 0.913 114 S CB 0.465 63.633 63.200 -0.054 0.000 0.837 114 S HN 0.232 nan 8.310 nan 0.000 0.487 115 N N 0.878 119.445 118.700 -0.221 0.000 2.469 115 N HA 0.600 5.240 4.740 -0.165 0.000 0.286 115 N C -1.374 173.749 175.510 -0.645 0.000 1.275 115 N CA -0.539 52.212 53.050 -0.498 0.000 0.790 115 N CB 1.245 39.309 38.487 -0.705 0.000 1.446 115 N HN 0.059 nan 8.380 nan 0.000 0.501 116 L N 0.807 121.477 121.223 -0.921 0.000 2.346 116 L HA 0.543 4.784 4.340 -0.165 0.000 0.274 116 L C -1.275 175.019 176.870 -0.960 0.000 1.007 116 L CA -0.803 53.441 54.840 -0.995 0.000 0.818 116 L CB 0.992 42.281 42.059 -1.283 0.000 1.284 116 L HN 0.431 nan 8.230 nan 0.000 0.424 117 Y N 2.000 121.983 120.300 -0.528 0.000 2.442 117 Y HA 0.578 5.029 4.550 -0.166 0.000 0.344 117 Y C -0.270 175.441 175.900 -0.315 0.000 0.976 117 Y CA -0.733 57.052 58.100 -0.526 0.000 1.040 117 Y CB 2.184 40.013 38.460 -1.052 0.000 1.228 117 Y HN 0.404 nan 8.280 nan 0.000 0.451 118 M N 3.851 123.436 119.600 -0.024 0.000 2.053 118 M HA 0.397 4.777 4.480 -0.165 0.000 0.297 118 M C -1.369 174.936 176.300 0.010 0.000 0.921 118 M CA -0.726 54.600 55.300 0.044 0.000 0.918 118 M CB 1.428 34.096 32.600 0.113 0.000 1.499 118 M HN 0.353 nan 8.290 nan 0.000 0.422 119 V N 5.421 125.334 119.914 -0.002 0.000 2.372 119 V HA 0.325 4.345 4.120 -0.165 0.000 0.261 119 V C 0.417 176.537 176.094 0.042 0.000 1.055 119 V CA -0.087 62.201 62.300 -0.020 0.000 0.930 119 V CB 0.232 32.009 31.823 -0.076 0.000 1.031 119 V HN 0.803 nan 8.190 nan 0.000 0.479 120 M N 2.319 121.994 119.600 0.125 0.000 2.706 120 M HA 0.544 4.925 4.480 -0.165 0.000 0.304 120 M C 0.188 176.684 176.300 0.325 0.000 1.217 120 M CA -0.757 54.650 55.300 0.178 0.000 0.922 120 M CB 1.050 33.756 32.600 0.176 0.000 1.637 120 M HN 0.450 nan 8.290 nan 0.000 0.492 121 E N 0.764 121.141 120.200 0.294 0.000 2.413 121 E HA -0.014 4.237 4.350 -0.165 0.000 0.263 121 E C -1.452 175.361 176.600 0.355 0.000 1.015 121 E CA 0.297 56.900 56.400 0.338 0.000 0.916 121 E CB 0.486 30.308 29.700 0.204 0.000 0.947 121 E HN 0.359 nan 8.360 nan 0.000 0.440 122 Y N 2.946 123.379 120.300 0.221 0.000 2.326 122 Y HA 0.283 4.735 4.550 -0.163 0.000 0.337 122 Y C -0.850 175.166 175.900 0.193 0.000 1.023 122 Y CA -0.926 57.287 58.100 0.189 0.000 1.143 122 Y CB 0.794 39.350 38.460 0.161 0.000 1.183 122 Y HN 0.148 nan 8.280 nan 0.000 0.485 123 V N 10.114 129.846 119.914 -0.304 0.000 2.284 123 V HA 0.242 4.263 4.120 -0.165 0.000 0.274 123 V C -1.920 174.015 176.094 -0.266 0.000 1.023 123 V CA -1.497 60.675 62.300 -0.212 0.000 0.808 123 V CB 1.199 33.050 31.823 0.046 0.000 1.035 123 V HN 0.728 nan 8.190 nan 0.000 0.445 124 P HA -0.073 nan 4.420 nan 0.000 0.222 124 P C 1.697 179.089 177.300 0.152 0.000 1.147 124 P CA 1.162 64.243 63.100 -0.031 0.000 0.790 124 P CB 0.299 32.069 31.700 0.116 0.000 0.780 125 G N -0.970 107.876 108.800 0.076 0.000 2.470 125 G HA2 0.203 4.064 3.960 -0.165 0.000 0.220 125 G HA3 0.203 4.064 3.960 -0.165 0.000 0.220 125 G C 0.818 175.764 174.900 0.078 0.000 1.121 125 G CA 0.611 45.767 45.100 0.094 0.000 0.766 125 G HN 0.640 nan 8.290 nan 0.000 0.553 126 G N -0.654 108.046 108.800 -0.165 0.000 2.645 126 G HA2 -0.088 3.773 3.960 -0.165 0.000 0.645 126 G HA3 -0.088 3.773 3.960 -0.165 0.000 0.645 126 G C -0.580 174.275 174.900 -0.076 0.000 1.304 126 G CA -0.415 44.375 45.100 -0.517 0.000 0.885 126 G HN 0.480 nan 8.290 nan 0.000 0.526 127 E N -0.045 120.130 120.200 -0.042 0.000 2.338 127 E HA 0.388 4.639 4.350 -0.165 0.000 0.272 127 E C 1.649 178.405 176.600 0.260 0.000 1.029 127 E CA -0.124 56.364 56.400 0.147 0.000 0.872 127 E CB 1.303 31.125 29.700 0.203 0.000 1.015 127 E HN 0.587 nan 8.360 nan 0.000 0.417 128 M N 3.562 123.281 119.600 0.198 0.000 2.149 128 M HA -0.182 4.199 4.480 -0.165 0.000 0.261 128 M C 1.659 178.115 176.300 0.260 0.000 1.064 128 M CA 1.531 56.950 55.300 0.199 0.000 1.102 128 M CB -0.092 32.543 32.600 0.059 0.000 1.369 128 M HN 0.723 nan 8.290 nan 0.000 0.408 129 F N 0.863 120.880 119.950 0.111 0.000 2.043 129 F HA -0.305 4.123 4.527 -0.165 0.000 0.297 129 F C 2.244 178.085 175.800 0.069 0.000 1.118 129 F CA 2.448 60.495 58.000 0.078 0.000 1.202 129 F CB -0.884 38.153 39.000 0.063 0.000 0.965 129 F HN 0.175 nan 8.300 nan 0.000 0.482 130 S N -0.665 115.053 115.700 0.030 0.000 2.365 130 S HA -0.284 4.087 4.470 -0.165 0.000 0.225 130 S C 1.683 176.161 174.600 -0.203 0.000 1.039 130 S CA 1.754 59.870 58.200 -0.139 0.000 1.033 130 S CB -0.743 62.418 63.200 -0.066 0.000 0.887 130 S HN 0.604 nan 8.310 nan 0.000 0.447 131 H N 0.506 119.556 119.070 -0.034 0.000 2.321 131 H HA -0.014 4.444 4.556 -0.163 0.000 0.300 131 H C 2.071 177.379 175.328 -0.034 0.000 1.087 131 H CA 1.423 57.469 56.048 -0.002 0.000 1.319 131 H CB -0.456 29.353 29.762 0.079 0.000 1.379 131 H HN 0.157 nan 8.280 nan 0.000 0.501 132 L N 0.780 122.026 121.223 0.037 0.000 1.989 132 L HA -0.181 4.059 4.340 -0.165 0.000 0.211 132 L C 2.012 178.665 176.870 -0.361 0.000 1.071 132 L CA 1.754 56.370 54.840 -0.373 0.000 0.749 132 L CB -0.340 41.454 42.059 -0.441 0.000 0.890 132 L HN 0.102 nan 8.230 nan 0.000 0.431 133 R N -0.432 119.822 120.500 -0.409 0.000 2.152 133 R HA -0.127 4.113 4.340 -0.165 0.000 0.232 133 R C 2.354 178.518 176.300 -0.228 0.000 1.117 133 R CA 1.276 57.157 56.100 -0.365 0.000 0.981 133 R CB -0.794 29.181 30.300 -0.541 0.000 0.870 133 R HN 0.504 nan 8.270 nan 0.000 0.451 134 R N 0.565 120.947 120.500 -0.197 0.000 2.066 134 R HA -0.032 4.209 4.340 -0.165 0.000 0.232 134 R C 1.726 177.972 176.300 -0.091 0.000 1.131 134 R CA 1.121 57.145 56.100 -0.126 0.000 0.955 134 R CB 0.077 30.303 30.300 -0.123 0.000 0.851 134 R HN 0.037 nan 8.270 nan 0.000 0.432 135 I N -0.295 120.222 120.570 -0.087 0.000 3.226 135 I HA 0.113 4.184 4.170 -0.165 0.000 0.277 135 I C 1.752 177.814 176.117 -0.092 0.000 1.243 135 I CA 1.323 62.589 61.300 -0.057 0.000 1.459 135 I CB -0.377 37.633 38.000 0.017 0.000 1.093 135 I HN 0.601 nan 8.210 nan 0.000 0.453 136 G N 2.191 110.901 108.800 -0.151 0.000 4.677 136 G HA2 -0.265 3.595 3.960 -0.165 0.000 0.215 136 G HA3 -0.265 3.595 3.960 -0.165 0.000 0.215 136 G C 0.524 175.288 174.900 -0.227 0.000 1.506 136 G CA 0.143 45.156 45.100 -0.144 0.000 1.016 136 G HN 0.512 nan 8.290 nan 0.000 0.653 137 R N -0.747 119.614 120.500 -0.232 0.000 2.680 137 R HA 0.692 4.933 4.340 -0.165 0.000 0.269 137 R C -1.192 174.989 176.300 -0.199 0.000 1.026 137 R CA -1.015 54.897 56.100 -0.314 0.000 0.889 137 R CB 0.822 31.013 30.300 -0.181 0.000 1.241 137 R HN 0.269 nan 8.270 nan 0.000 0.463 138 F N 1.128 120.981 119.950 -0.162 0.000 2.371 138 F HA 0.359 4.788 4.527 -0.164 0.000 0.329 138 F C 1.218 176.943 175.800 -0.126 0.000 1.107 138 F CA -0.889 56.970 58.000 -0.235 0.000 1.137 138 F CB 1.424 40.124 39.000 -0.501 0.000 1.214 138 F HN 0.723 nan 8.300 nan 0.000 0.536 139 S N 0.541 116.331 115.700 0.150 0.000 2.589 139 S HA 0.090 4.461 4.470 -0.165 0.000 0.265 139 S C 0.954 175.593 174.600 0.065 0.000 1.342 139 S CA -0.517 57.720 58.200 0.060 0.000 1.005 139 S CB 0.597 63.820 63.200 0.039 0.000 0.909 139 S HN 0.704 nan 8.310 nan 0.000 0.555 140 E N 1.250 121.469 120.200 0.033 0.000 2.118 140 E HA -0.104 4.147 4.350 -0.165 0.000 0.195 140 E C -0.798 175.793 176.600 -0.015 0.000 0.992 140 E CA 1.433 57.888 56.400 0.092 0.000 0.804 140 E CB -1.158 28.616 29.700 0.125 0.000 0.741 140 E HN 0.608 nan 8.360 nan 0.000 0.458 141 P HA -0.142 nan 4.420 nan 0.000 0.217 141 P C 1.009 178.223 177.300 -0.143 0.000 1.151 141 P CA 1.146 64.129 63.100 -0.195 0.000 0.828 141 P CB -0.017 31.574 31.700 -0.181 0.000 0.788 142 H N -0.496 118.446 119.070 -0.214 0.000 2.357 142 H HA -0.042 4.412 4.556 -0.170 0.000 0.301 142 H C 1.817 176.935 175.328 -0.350 0.000 1.082 142 H CA 1.121 56.964 56.048 -0.341 0.000 1.342 142 H CB -0.058 29.530 29.762 -0.290 0.000 1.389 142 H HN -0.019 nan 8.280 nan 0.000 0.511 143 A N 1.127 123.975 122.820 0.048 0.000 1.930 143 A HA -0.154 4.066 4.320 -0.165 0.000 0.217 143 A C 2.379 180.098 177.584 0.224 0.000 1.175 143 A CA 1.320 53.475 52.037 0.197 0.000 0.627 143 A CB -0.579 18.591 19.000 0.283 0.000 0.815 143 A HN 0.474 nan 8.150 nan 0.000 0.443 144 R N -1.687 118.842 120.500 0.048 0.000 2.096 144 R HA -0.146 4.095 4.340 -0.165 0.000 0.235 144 R C 1.906 178.208 176.300 0.003 0.000 1.127 144 R CA 1.673 57.662 56.100 -0.185 0.000 0.968 144 R CB -0.423 29.360 30.300 -0.861 0.000 0.861 144 R HN 0.471 nan 8.270 nan 0.000 0.440 145 F N 0.669 120.463 119.950 -0.259 0.000 2.075 145 F HA -0.234 4.193 4.527 -0.166 0.000 0.297 145 F C 1.463 177.152 175.800 -0.185 0.000 1.113 145 F CA 1.433 59.239 58.000 -0.323 0.000 1.218 145 F CB -0.600 38.094 39.000 -0.510 0.000 0.984 145 F HN -0.013 nan 8.300 nan 0.000 0.472 146 Y N 0.473 120.684 120.300 -0.148 0.000 2.163 146 Y HA -0.042 4.422 4.550 -0.142 0.000 0.288 146 Y C 2.730 178.549 175.900 -0.136 0.000 1.136 146 Y CA 0.715 58.664 58.100 -0.251 0.000 1.147 146 Y CB -1.765 36.660 38.460 -0.060 0.000 0.987 146 Y HN 0.144 nan 8.280 nan 0.000 0.509 147 A N 0.338 123.316 122.820 0.264 0.000 1.948 147 A HA -0.201 4.020 4.320 -0.165 0.000 0.220 147 A C 2.529 180.290 177.584 0.295 0.000 1.177 147 A CA 2.240 54.500 52.037 0.372 0.000 0.636 147 A CB -1.250 18.150 19.000 0.667 0.000 0.815 147 A HN 0.417 nan 8.150 nan 0.000 0.449 148 A N -0.883 122.033 122.820 0.160 0.000 1.902 148 A HA -0.229 3.992 4.320 -0.165 0.000 0.217 148 A C 2.125 179.705 177.584 -0.008 0.000 1.181 148 A CA 1.719 53.707 52.037 -0.082 0.000 0.623 148 A CB -0.578 18.125 19.000 -0.496 0.000 0.818 148 A HN 0.671 nan 8.150 nan 0.000 0.443 149 Q N -0.666 118.968 119.800 -0.277 0.000 2.050 149 Q HA -0.138 4.103 4.340 -0.165 0.000 0.202 149 Q C 2.013 177.912 176.000 -0.169 0.000 0.980 149 Q CA 1.384 56.889 55.803 -0.496 0.000 0.840 149 Q CB -0.289 27.828 28.738 -1.035 0.000 0.898 149 Q HN 0.611 nan 8.270 nan 0.000 0.424 150 I N 0.209 120.681 120.570 -0.164 0.000 2.286 150 I HA -0.207 3.863 4.170 -0.165 0.000 0.248 150 I C 2.324 178.307 176.117 -0.223 0.000 1.115 150 I CA 1.051 62.174 61.300 -0.295 0.000 1.392 150 I CB -1.198 36.614 38.000 -0.314 0.000 1.065 150 I HN 0.066 nan 8.210 nan 0.000 0.418 151 V N 1.158 121.138 119.914 0.109 0.000 2.287 151 V HA -0.268 3.753 4.120 -0.165 0.000 0.248 151 V C 2.641 178.909 176.094 0.289 0.000 1.053 151 V CA 1.606 64.102 62.300 0.327 0.000 1.027 151 V CB -0.603 31.402 31.823 0.304 0.000 0.646 151 V HN 0.321 nan 8.190 nan 0.000 0.447 152 L N -0.356 121.064 121.223 0.329 0.000 2.046 152 L HA -0.168 4.072 4.340 -0.165 0.000 0.208 152 L C 2.641 179.668 176.870 0.262 0.000 1.077 152 L CA 1.946 57.023 54.840 0.395 0.000 0.747 152 L CB -1.058 41.409 42.059 0.680 0.000 0.896 152 L HN 0.374 nan 8.230 nan 0.000 0.432 153 T N -0.257 114.451 114.554 0.256 0.000 2.746 153 T HA -0.153 4.098 4.350 -0.165 0.000 0.267 153 T C 1.666 176.369 174.700 0.005 0.000 1.039 153 T CA 1.280 63.412 62.100 0.053 0.000 1.142 153 T CB -0.265 68.656 68.868 0.089 0.000 0.866 153 T HN 0.066 nan 8.240 nan 0.000 0.444 154 F N 1.478 121.307 119.950 -0.202 0.000 2.234 154 F HA 0.086 4.516 4.527 -0.162 0.000 0.299 154 F C 2.442 177.932 175.800 -0.517 0.000 1.087 154 F CA 0.177 57.816 58.000 -0.601 0.000 1.340 154 F CB -0.923 37.481 39.000 -0.993 0.000 1.031 154 F HN 0.301 nan 8.300 nan 0.000 0.500 155 E N -0.595 119.659 120.200 0.090 0.000 2.077 155 E HA -0.296 3.955 4.350 -0.165 0.000 0.193 155 E C 2.285 178.906 176.600 0.034 0.000 0.989 155 E CA 1.378 57.859 56.400 0.135 0.000 0.800 155 E CB -0.511 29.282 29.700 0.155 0.000 0.746 155 E HN 0.426 nan 8.360 nan 0.000 0.452 156 Y N 1.062 121.247 120.300 -0.192 0.000 2.133 156 Y HA -0.172 4.278 4.550 -0.165 0.000 0.287 156 Y C 1.953 177.717 175.900 -0.227 0.000 1.134 156 Y CA 1.792 59.723 58.100 -0.282 0.000 1.133 156 Y CB -0.312 37.651 38.460 -0.827 0.000 0.987 156 Y HN 0.023 nan 8.280 nan 0.000 0.502 157 L N -0.627 120.469 121.223 -0.211 0.000 2.017 157 L HA -0.278 3.962 4.340 -0.165 0.000 0.208 157 L C 2.476 179.245 176.870 -0.168 0.000 1.073 157 L CA 1.532 56.240 54.840 -0.220 0.000 0.745 157 L CB -0.828 41.258 42.059 0.044 0.000 0.894 157 L HN 0.329 nan 8.230 nan 0.000 0.432 158 H N -0.594 118.365 119.070 -0.185 0.000 2.456 158 H HA -0.099 4.358 4.556 -0.164 0.000 0.296 158 H C 2.585 177.803 175.328 -0.183 0.000 1.079 158 H CA 1.290 57.240 56.048 -0.164 0.000 1.322 158 H CB -0.468 29.256 29.762 -0.064 0.000 1.388 158 H HN 0.399 nan 8.280 nan 0.000 0.538 159 S N 0.195 115.837 115.700 -0.096 0.000 2.447 159 S HA -0.045 4.325 4.470 -0.165 0.000 0.233 159 S C 1.756 176.189 174.600 -0.279 0.000 1.006 159 S CA 0.612 58.720 58.200 -0.154 0.000 0.957 159 S CB -0.434 62.669 63.200 -0.161 0.000 0.773 159 S HN 0.338 nan 8.310 nan 0.000 0.507 160 L N 1.063 122.022 121.223 -0.440 0.000 2.628 160 L HA 0.250 4.490 4.340 -0.165 0.000 0.229 160 L C -0.142 176.448 176.870 -0.466 0.000 1.137 160 L CA -0.012 54.457 54.840 -0.618 0.000 0.909 160 L CB -0.417 40.954 42.059 -1.147 0.000 1.137 160 L HN 0.105 nan 8.230 nan 0.000 0.470 161 D N 0.398 120.628 120.400 -0.283 0.000 2.981 161 D HA -0.170 4.371 4.640 -0.165 0.000 0.223 161 D C -0.126 176.052 176.300 -0.204 0.000 1.151 161 D CA 0.923 54.797 54.000 -0.211 0.000 0.827 161 D CB -1.201 39.489 40.800 -0.183 0.000 1.101 161 D HN 0.255 nan 8.370 nan 0.000 0.426 162 L N 0.833 121.937 121.223 -0.198 0.000 2.272 162 L HA 0.474 4.715 4.340 -0.165 0.000 0.289 162 L C 0.721 177.601 176.870 0.016 0.000 1.032 162 L CA -0.591 54.189 54.840 -0.101 0.000 0.810 162 L CB 1.312 43.295 42.059 -0.127 0.000 1.205 162 L HN -0.112 nan 8.230 nan 0.000 0.422 163 I N 2.921 123.495 120.570 0.008 0.000 2.321 163 I HA 0.077 4.148 4.170 -0.165 0.000 0.291 163 I C 0.357 176.532 176.117 0.096 0.000 0.998 163 I CA -0.497 60.800 61.300 -0.006 0.000 1.227 163 I CB 1.527 39.485 38.000 -0.070 0.000 1.368 163 I HN 0.587 nan 8.210 nan 0.000 0.466 164 Y N 6.958 127.213 120.300 -0.075 0.000 2.109 164 Y HA -0.141 4.310 4.550 -0.164 0.000 0.285 164 Y C 1.582 177.477 175.900 -0.009 0.000 1.131 164 Y CA 1.407 59.474 58.100 -0.055 0.000 1.121 164 Y CB 0.099 38.543 38.460 -0.027 0.000 0.987 164 Y HN 0.557 nan 8.280 nan 0.000 0.495 165 R N -0.327 120.071 120.500 -0.169 0.000 3.963 165 R HA -0.235 4.005 4.340 -0.165 0.000 0.394 165 R C -0.510 175.573 176.300 -0.361 0.000 1.131 165 R CA 1.077 57.060 56.100 -0.195 0.000 1.059 165 R CB -2.213 28.061 30.300 -0.044 0.000 1.614 165 R HN 0.440 nan 8.270 nan 0.000 0.546 166 D N 0.069 120.057 120.400 -0.688 0.000 3.118 166 D HA 0.142 4.682 4.640 -0.165 0.000 0.352 166 D C -0.926 175.221 176.300 -0.255 0.000 1.498 166 D CA -0.428 53.232 54.000 -0.567 0.000 0.759 166 D CB 0.380 40.776 40.800 -0.674 0.000 1.251 166 D HN 0.067 nan 8.370 nan 0.000 0.504 167 L N 2.203 123.489 121.223 0.105 0.000 2.410 167 L HA 0.399 4.640 4.340 -0.165 0.000 0.273 167 L C -0.237 176.481 176.870 -0.254 0.000 1.152 167 L CA 0.825 55.828 54.840 0.272 0.000 0.855 167 L CB -0.054 42.278 42.059 0.456 0.000 1.129 167 L HN 0.254 nan 8.230 nan 0.000 0.463 168 K N 2.568 122.796 120.400 -0.287 0.000 2.675 168 K HA 0.318 4.539 4.320 -0.165 0.000 0.280 168 K C -2.861 173.648 176.600 -0.153 0.000 0.993 168 K CA -1.272 54.654 56.287 -0.602 0.000 0.863 168 K CB 0.370 32.441 32.500 -0.716 0.000 1.438 168 K HN 0.071 nan 8.250 nan 0.000 0.389 169 P HA -0.205 nan 4.420 nan 0.000 0.216 169 P C 0.399 177.784 177.300 0.140 0.000 1.150 169 P CA 1.516 64.691 63.100 0.126 0.000 0.843 169 P CB 0.152 31.999 31.700 0.244 0.000 0.787 170 E N -1.052 119.202 120.200 0.089 0.000 2.209 170 E HA -0.143 4.107 4.350 -0.165 0.000 0.196 170 E C 1.242 177.859 176.600 0.029 0.000 0.993 170 E CA 0.940 57.359 56.400 0.033 0.000 0.819 170 E CB -0.629 28.995 29.700 -0.125 0.000 0.745 170 E HN 0.262 nan 8.360 nan 0.000 0.477 171 N N -0.266 118.448 118.700 0.022 0.000 2.280 171 N HA 0.109 4.749 4.740 -0.165 0.000 0.192 171 N C -0.603 174.956 175.510 0.082 0.000 1.109 171 N CA 0.247 53.335 53.050 0.063 0.000 0.855 171 N CB 0.455 39.011 38.487 0.116 0.000 0.974 171 N HN 0.105 nan 8.380 nan 0.000 0.482 172 L N 0.938 122.197 121.223 0.060 0.000 2.322 172 L HA 0.511 4.752 4.340 -0.165 0.000 0.281 172 L C -0.306 176.591 176.870 0.046 0.000 1.014 172 L CA -0.611 54.246 54.840 0.029 0.000 0.815 172 L CB 1.870 43.906 42.059 -0.038 0.000 1.247 172 L HN -0.252 nan 8.230 nan 0.000 0.421 173 L N 3.693 124.947 121.223 0.051 0.000 2.330 173 L HA 0.590 4.831 4.340 -0.165 0.000 0.271 173 L C -0.491 176.382 176.870 0.005 0.000 1.013 173 L CA -0.713 54.167 54.840 0.067 0.000 0.816 173 L CB 2.486 44.624 42.059 0.131 0.000 1.287 173 L HN 0.472 nan 8.230 nan 0.000 0.435 174 I N 1.518 122.084 120.570 -0.006 0.000 2.328 174 I HA 0.151 4.221 4.170 -0.165 0.000 0.287 174 I C -0.314 175.803 176.117 -0.001 0.000 1.012 174 I CA -0.733 60.541 61.300 -0.043 0.000 1.195 174 I CB 1.168 39.085 38.000 -0.139 0.000 1.350 174 I HN 0.629 nan 8.210 nan 0.000 0.464 175 D N 4.175 124.594 120.400 0.030 0.000 2.380 175 D HA -0.024 4.517 4.640 -0.165 0.000 0.254 175 D C 0.953 177.234 176.300 -0.033 0.000 1.288 175 D CA -0.261 53.748 54.000 0.015 0.000 1.008 175 D CB 0.675 41.499 40.800 0.041 0.000 1.099 175 D HN 0.513 nan 8.370 nan 0.000 0.537 176 Q N -1.386 118.362 119.800 -0.086 0.000 2.112 176 Q HA -0.260 3.980 4.340 -0.165 0.000 0.206 176 Q C 1.513 177.420 176.000 -0.156 0.000 0.987 176 Q CA 1.647 57.331 55.803 -0.198 0.000 0.858 176 Q CB -0.024 28.516 28.738 -0.330 0.000 0.905 176 Q HN 0.448 nan 8.270 nan 0.000 0.420 177 Q N -1.344 118.427 119.800 -0.049 0.000 2.415 177 Q HA 0.158 4.399 4.340 -0.165 0.000 0.206 177 Q C 0.654 176.730 176.000 0.127 0.000 0.946 177 Q CA 0.740 56.566 55.803 0.038 0.000 0.951 177 Q CB 0.600 29.397 28.738 0.099 0.000 1.026 177 Q HN 0.557 nan 8.270 nan 0.000 0.510 178 G N -0.916 107.911 108.800 0.045 0.000 2.143 178 G HA2 -0.316 3.545 3.960 -0.165 0.000 0.248 178 G HA3 -0.316 3.545 3.960 -0.165 0.000 0.248 178 G C -0.421 174.578 174.900 0.165 0.000 0.991 178 G CA -0.197 44.909 45.100 0.010 0.000 0.689 178 G HN 0.295 nan 8.290 nan 0.000 0.522 179 Y N -0.627 119.749 120.300 0.127 0.000 2.354 179 Y HA 0.658 5.112 4.550 -0.159 0.000 0.322 179 Y C 1.002 176.916 175.900 0.023 0.000 1.253 179 Y CA -1.303 56.867 58.100 0.117 0.000 1.272 179 Y CB 0.670 39.219 38.460 0.149 0.000 1.255 179 Y HN 0.056 nan 8.280 nan 0.000 0.500 180 I N 2.493 123.065 120.570 0.004 0.000 2.519 180 I HA 0.138 4.209 4.170 -0.165 0.000 0.287 180 I C -0.326 175.863 176.117 0.120 0.000 1.047 180 I CA -0.898 60.362 61.300 -0.067 0.000 1.381 180 I CB 0.614 38.464 38.000 -0.250 0.000 1.417 180 I HN 0.450 nan 8.210 nan 0.000 0.540 181 Q N 5.057 124.910 119.800 0.090 0.000 2.294 181 Q HA 0.374 4.615 4.340 -0.165 0.000 0.264 181 Q C -1.114 174.958 176.000 0.120 0.000 0.992 181 Q CA -0.616 55.274 55.803 0.146 0.000 0.747 181 Q CB 2.367 31.185 28.738 0.134 0.000 1.262 181 Q HN 0.317 nan 8.270 nan 0.000 0.452 182 V N 2.929 122.926 119.914 0.139 0.000 2.614 182 V HA 0.450 4.471 4.120 -0.165 0.000 0.291 182 V C 0.740 176.971 176.094 0.229 0.000 1.049 182 V CA 0.129 62.490 62.300 0.102 0.000 1.038 182 V CB 1.158 32.977 31.823 -0.007 0.000 0.980 182 V HN 0.903 nan 8.190 nan 0.000 0.481 183 T N 0.307 114.992 114.554 0.218 0.000 2.864 183 T HA 0.597 4.848 4.350 -0.165 0.000 0.289 183 T C -0.660 174.232 174.700 0.319 0.000 1.082 183 T CA -0.612 61.672 62.100 0.306 0.000 1.009 183 T CB 1.812 70.811 68.868 0.217 0.000 1.234 183 T HN 0.696 nan 8.240 nan 0.000 0.526 184 D N -0.177 120.441 120.400 0.364 0.000 4.693 184 D HA -0.156 4.385 4.640 -0.165 0.000 0.242 184 D C -1.095 175.393 176.300 0.313 0.000 1.084 184 D CA 0.230 54.416 54.000 0.311 0.000 1.227 184 D CB -0.944 39.977 40.800 0.201 0.000 0.779 184 D HN 0.564 nan 8.370 nan 0.000 0.380 185 F N 1.067 121.173 119.950 0.259 0.000 2.850 185 F HA 0.380 4.807 4.527 -0.166 0.000 0.306 185 F C 2.035 177.889 175.800 0.090 0.000 1.162 185 F CA 0.126 58.283 58.000 0.263 0.000 1.327 185 F CB 0.926 40.091 39.000 0.275 0.000 0.953 185 F HN 0.370 nan 8.300 nan 0.000 0.507 186 G N -0.964 107.834 108.800 -0.003 0.000 2.744 186 G HA2 -0.120 3.741 3.960 -0.165 0.000 0.211 186 G HA3 -0.120 3.741 3.960 -0.165 0.000 0.211 186 G C 0.925 175.414 174.900 -0.685 0.000 1.143 186 G CA 0.548 45.436 45.100 -0.353 0.000 0.788 186 G HN 0.359 nan 8.290 nan 0.000 0.534 187 F N 0.282 120.282 119.950 0.083 0.000 2.746 187 F HA 0.544 4.972 4.527 -0.166 0.000 0.320 187 F C 1.522 177.323 175.800 0.002 0.000 1.097 187 F CA -0.979 57.044 58.000 0.038 0.000 1.195 187 F CB 0.158 39.110 39.000 -0.079 0.000 1.056 187 F HN 0.116 nan 8.300 nan 0.000 0.562 188 A N 1.459 124.370 122.820 0.152 0.000 2.386 188 A HA 0.501 4.722 4.320 -0.165 0.000 0.246 188 A C 0.155 177.839 177.584 0.165 0.000 1.089 188 A CA 0.036 52.190 52.037 0.196 0.000 0.790 188 A CB 0.428 19.677 19.000 0.416 0.000 1.042 188 A HN 0.275 nan 8.150 nan 0.000 0.497 189 K N -0.075 120.410 120.400 0.142 0.000 2.557 189 K HA 0.349 4.569 4.320 -0.165 0.000 0.257 189 K C -1.138 175.498 176.600 0.059 0.000 0.933 189 K CA -0.542 55.805 56.287 0.100 0.000 0.820 189 K CB 1.558 34.086 32.500 0.047 0.000 1.330 189 K HN 0.784 nan 8.250 nan 0.000 0.432 190 R N 3.315 123.859 120.500 0.072 0.000 2.207 190 R HA 0.505 4.745 4.340 -0.165 0.000 0.334 190 R C -1.575 174.719 176.300 -0.010 0.000 1.013 190 R CA -0.440 55.644 56.100 -0.026 0.000 0.858 190 R CB 1.227 31.467 30.300 -0.100 0.000 1.094 190 R HN 0.347 nan 8.270 nan 0.000 0.457 191 V N 4.738 124.614 119.914 -0.064 0.000 2.924 191 V HA 0.374 4.395 4.120 -0.165 0.000 0.300 191 V C -1.925 174.110 176.094 -0.099 0.000 1.227 191 V CA -0.946 61.315 62.300 -0.066 0.000 0.954 191 V CB 2.186 33.959 31.823 -0.083 0.000 1.055 191 V HN 0.848 nan 8.190 nan 0.000 0.429 192 K N 5.625 125.979 120.400 -0.078 0.000 2.263 192 K HA 0.964 5.184 4.320 -0.165 0.000 0.272 192 K C 0.190 176.735 176.600 -0.091 0.000 1.033 192 K CA 0.780 57.017 56.287 -0.083 0.000 0.884 192 K CB 1.196 33.663 32.500 -0.056 0.000 1.107 192 K HN 2.040 nan 8.250 nan 0.000 0.460 193 G N 2.341 111.069 108.800 -0.120 0.000 2.443 193 G HA2 -0.147 3.714 3.960 -0.165 0.000 0.209 193 G HA3 -0.147 3.714 3.960 -0.165 0.000 0.209 193 G C -1.090 173.666 174.900 -0.239 0.000 1.176 193 G CA -0.730 44.285 45.100 -0.142 0.000 1.074 193 G HN 0.674 nan 8.290 nan 0.000 0.577 194 R N -0.397 119.906 120.500 -0.328 0.000 2.674 194 R HA 0.785 5.026 4.340 -0.165 0.000 0.266 194 R C -0.269 175.527 176.300 -0.839 0.000 1.016 194 R CA 0.041 55.770 56.100 -0.619 0.000 1.062 194 R CB 1.745 31.598 30.300 -0.745 0.000 1.142 194 R HN 0.736 nan 8.270 nan 0.000 0.517 195 T N -0.515 113.320 114.554 -1.199 0.000 2.787 195 T HA 0.532 4.783 4.350 -0.165 0.000 0.297 195 T C -1.493 172.461 174.700 -1.243 0.000 1.221 195 T CA -0.626 60.907 62.100 -0.946 0.000 1.006 195 T CB 1.013 69.565 68.868 -0.527 0.000 1.328 195 T HN 0.470 nan 8.240 nan 0.000 0.509 199 C N 1.884 121.222 119.300 0.063 0.000 3.285 199 C HA 1.071 5.432 4.460 -0.165 0.000 0.325 199 C C 0.443 175.389 174.990 -0.072 0.000 1.304 199 C CA 0.034 59.100 59.018 0.079 0.000 1.319 199 C CB 1.090 28.981 27.740 0.253 0.000 1.640 199 C HN 2.515 nan 8.230 nan 0.000 0.477 200 G N 1.102 109.761 108.800 -0.235 0.000 2.352 200 G HA2 0.386 4.247 3.960 -0.165 0.000 0.324 200 G HA3 0.386 4.247 3.960 -0.165 0.000 0.324 200 G C -0.792 173.949 174.900 -0.264 0.000 1.249 200 G CA -0.130 44.748 45.100 -0.370 0.000 1.053 200 G HN 1.539 nan 8.290 nan 0.000 0.492 201 T N 2.828 117.295 114.554 -0.145 0.000 2.770 201 T HA 0.581 4.832 4.350 -0.165 0.000 0.283 201 T C -1.236 173.552 174.700 0.147 0.000 0.988 201 T CA -0.490 61.603 62.100 -0.011 0.000 0.957 201 T CB 2.067 70.924 68.868 -0.017 0.000 0.930 201 T HN 0.331 nan 8.240 nan 0.000 0.443 202 P HA -0.247 nan 4.420 nan 0.000 0.222 202 P C 1.261 178.737 177.300 0.293 0.000 1.147 202 P CA 1.403 64.691 63.100 0.314 0.000 0.958 202 P CB 0.228 32.049 31.700 0.202 0.000 0.788 203 E N -2.743 117.622 120.200 0.276 0.000 2.267 203 E HA -0.178 4.073 4.350 -0.165 0.000 0.197 203 E C 1.408 178.096 176.600 0.147 0.000 0.998 203 E CA 1.100 57.644 56.400 0.239 0.000 0.830 203 E CB -0.633 29.212 29.700 0.242 0.000 0.751 203 E HN 0.487 nan 8.360 nan 0.000 0.491 204 Y N -0.512 119.913 120.300 0.209 0.000 2.458 204 Y HA 0.236 4.685 4.550 -0.168 0.000 0.256 204 Y C 0.240 176.262 175.900 0.204 0.000 1.159 204 Y CA -0.307 57.939 58.100 0.243 0.000 1.261 204 Y CB 0.299 38.863 38.460 0.173 0.000 1.119 204 Y HN -0.111 nan 8.280 nan 0.000 0.524 205 L N 0.955 122.278 121.223 0.166 0.000 2.455 205 L HA 0.270 4.510 4.340 -0.165 0.000 0.272 205 L C 0.734 177.394 176.870 -0.349 0.000 1.174 205 L CA -0.561 54.224 54.840 -0.091 0.000 0.869 205 L CB 0.395 42.345 42.059 -0.182 0.000 1.130 205 L HN 0.095 nan 8.230 nan 0.000 0.474 206 A N 5.456 127.903 122.820 -0.621 0.000 2.351 206 A HA 0.370 4.591 4.320 -0.165 0.000 0.257 206 A C -1.587 175.416 177.584 -0.968 0.000 1.087 206 A CA -1.242 50.023 52.037 -1.288 0.000 0.798 206 A CB 0.204 18.702 19.000 -0.837 0.000 1.033 206 A HN 0.595 nan 8.150 nan 0.000 0.488 207 P HA -0.243 nan 4.420 nan 0.000 0.216 207 P C 1.258 178.293 177.300 -0.441 0.000 1.157 207 P CA 1.833 64.547 63.100 -0.643 0.000 0.880 207 P CB 0.062 31.422 31.700 -0.567 0.000 0.791 208 E N -0.255 119.704 120.200 -0.401 0.000 2.401 208 E HA -0.135 4.116 4.350 -0.165 0.000 0.199 208 E C 1.807 178.241 176.600 -0.277 0.000 1.023 208 E CA 1.020 57.270 56.400 -0.250 0.000 0.859 208 E CB -0.951 28.658 29.700 -0.150 0.000 0.780 208 E HN 0.326 nan 8.360 nan 0.000 0.523 209 I N 0.600 120.876 120.570 -0.491 0.000 2.494 209 I HA -0.106 3.964 4.170 -0.165 0.000 0.250 209 I C 2.512 178.422 176.117 -0.345 0.000 1.112 209 I CA 0.439 61.399 61.300 -0.567 0.000 1.438 209 I CB -0.113 37.455 38.000 -0.721 0.000 1.111 209 I HN -0.001 nan 8.210 nan 0.000 0.431 210 I N 0.966 121.296 120.570 -0.401 0.000 2.179 210 I HA -0.201 3.870 4.170 -0.165 0.000 0.242 210 I C 1.091 177.064 176.117 -0.242 0.000 1.088 210 I CA 0.894 61.945 61.300 -0.415 0.000 1.357 210 I CB -0.172 37.548 38.000 -0.467 0.000 1.051 210 I HN 0.050 nan 8.210 nan 0.000 0.409 211 L N 0.545 121.656 121.223 -0.187 0.000 2.439 211 L HA 0.043 4.284 4.340 -0.165 0.000 0.269 211 L C 1.683 178.539 176.870 -0.022 0.000 1.179 211 L CA -0.122 54.661 54.840 -0.095 0.000 0.828 211 L CB 0.777 42.783 42.059 -0.089 0.000 1.106 211 L HN 0.067 nan 8.230 nan 0.000 0.467 212 S N 0.296 116.007 115.700 0.018 0.000 2.419 212 S HA -0.140 4.231 4.470 -0.165 0.000 0.235 212 S C 0.670 175.382 174.600 0.188 0.000 1.019 212 S CA 1.000 59.251 58.200 0.086 0.000 0.982 212 S CB -0.426 62.808 63.200 0.058 0.000 0.789 212 S HN 0.638 nan 8.310 nan 0.000 0.490 213 K N 1.544 122.028 120.400 0.140 0.000 2.336 213 K HA 0.371 4.591 4.320 -0.165 0.000 0.262 213 K C 0.718 177.410 176.600 0.153 0.000 0.992 213 K CA -0.118 56.279 56.287 0.183 0.000 0.927 213 K CB 0.037 32.586 32.500 0.082 0.000 0.956 213 K HN 0.066 nan 8.250 nan 0.000 0.495 214 G N 0.417 109.202 108.800 -0.025 0.000 2.634 214 G HA2 0.343 4.203 3.960 -0.165 0.000 0.255 214 G HA3 0.343 4.203 3.960 -0.165 0.000 0.255 214 G C -0.957 173.741 174.900 -0.337 0.000 1.205 214 G CA -0.525 44.124 45.100 -0.750 0.000 0.884 214 G HN 0.759 nan 8.290 nan 0.000 0.549 215 Y N -1.213 118.780 120.300 -0.512 0.000 2.728 215 Y HA 0.726 5.177 4.550 -0.165 0.000 0.330 215 Y C -0.378 175.334 175.900 -0.313 0.000 1.234 215 Y CA -1.435 56.474 58.100 -0.320 0.000 1.070 215 Y CB 1.220 39.532 38.460 -0.247 0.000 1.300 215 Y HN 0.708 nan 8.280 nan 0.000 0.467 216 N N -0.858 117.844 118.700 0.004 0.000 3.439 216 N HA 0.205 4.846 4.740 -0.165 0.000 0.343 216 N C -0.026 175.460 175.510 -0.039 0.000 1.597 216 N CA -0.582 52.405 53.050 -0.105 0.000 0.733 216 N CB 0.498 38.904 38.487 -0.135 0.000 1.973 216 N HN 0.779 nan 8.380 nan 0.000 0.646 217 K N -1.424 118.863 120.400 -0.189 0.000 2.362 217 K HA -0.030 4.191 4.320 -0.165 0.000 0.202 217 K C 1.387 177.845 176.600 -0.236 0.000 1.045 217 K CA 1.434 57.483 56.287 -0.397 0.000 0.936 217 K CB -0.524 31.489 32.500 -0.811 0.000 0.747 217 K HN 0.461 nan 8.250 nan 0.000 0.467 218 A N 2.045 124.872 122.820 0.012 0.000 2.070 218 A HA -0.103 4.118 4.320 -0.165 0.000 0.220 218 A C 2.392 180.098 177.584 0.203 0.000 1.159 218 A CA 1.509 53.687 52.037 0.235 0.000 0.656 218 A CB -0.764 18.365 19.000 0.215 0.000 0.800 218 A HN 0.350 nan 8.150 nan 0.000 0.453 219 V N -2.347 117.602 119.914 0.059 0.000 2.594 219 V HA -0.193 3.827 4.120 -0.165 0.000 0.253 219 V C 1.670 177.807 176.094 0.072 0.000 1.069 219 V CA 2.341 64.650 62.300 0.016 0.000 1.082 219 V CB -0.723 30.993 31.823 -0.178 0.000 0.680 219 V HN 0.371 nan 8.190 nan 0.000 0.469 220 D N -0.089 120.254 120.400 -0.095 0.000 2.144 220 D HA -0.105 4.436 4.640 -0.165 0.000 0.200 220 D C 1.821 178.128 176.300 0.011 0.000 0.978 220 D CA 1.674 55.508 54.000 -0.277 0.000 0.833 220 D CB -0.287 39.938 40.800 -0.959 0.000 0.961 220 D HN 0.725 nan 8.370 nan 0.000 0.470 221 W N 0.508 121.975 121.300 0.279 0.000 2.388 221 W HA -0.106 4.453 4.660 -0.168 0.000 0.294 221 W C 2.399 179.136 176.519 0.364 0.000 1.212 221 W CA -0.144 57.415 57.345 0.357 0.000 1.271 221 W CB -0.405 29.236 29.460 0.302 0.000 1.126 221 W HN 0.081 nan 8.180 nan 0.000 0.535 222 W N 1.487 123.009 121.300 0.370 0.000 2.355 222 W HA -0.232 4.332 4.660 -0.161 0.000 0.309 222 W C 2.058 178.742 176.519 0.275 0.000 1.206 222 W CA 2.446 59.949 57.345 0.263 0.000 1.284 222 W CB -0.948 28.602 29.460 0.150 0.000 1.145 222 W HN -0.088 nan 8.180 nan 0.000 0.502 223 A N 1.156 124.335 122.820 0.599 0.000 1.940 223 A HA -0.240 3.980 4.320 -0.165 0.000 0.219 223 A C 2.002 179.893 177.584 0.511 0.000 1.176 223 A CA 1.929 54.312 52.037 0.577 0.000 0.631 223 A CB -1.197 18.121 19.000 0.530 0.000 0.814 223 A HN 0.367 nan 8.150 nan 0.000 0.446 224 L N 0.192 121.724 121.223 0.515 0.000 2.046 224 L HA -0.036 4.205 4.340 -0.165 0.000 0.208 224 L C 2.324 179.388 176.870 0.323 0.000 1.077 224 L CA 2.387 57.509 54.840 0.471 0.000 0.747 224 L CB -1.168 41.262 42.059 0.618 0.000 0.896 224 L HN 0.278 nan 8.230 nan 0.000 0.432 225 G N -0.910 108.018 108.800 0.213 0.000 2.446 225 G HA2 -0.208 3.653 3.960 -0.165 0.000 0.217 225 G HA3 -0.208 3.653 3.960 -0.165 0.000 0.217 225 G C 1.513 176.423 174.900 0.016 0.000 1.168 225 G CA 1.179 46.299 45.100 0.034 0.000 0.771 225 G HN 0.347 nan 8.290 nan 0.000 0.551 226 V N 0.743 120.633 119.914 -0.040 0.000 2.295 226 V HA -0.155 3.866 4.120 -0.165 0.000 0.246 226 V C 2.697 178.848 176.094 0.094 0.000 1.049 226 V CA 1.675 63.898 62.300 -0.130 0.000 1.024 226 V CB -0.595 30.979 31.823 -0.416 0.000 0.648 226 V HN 0.335 nan 8.190 nan 0.000 0.447 227 L N -0.061 121.383 121.223 0.369 0.000 2.012 227 L HA -0.170 4.070 4.340 -0.165 0.000 0.210 227 L C 2.217 179.263 176.870 0.293 0.000 1.073 227 L CA 1.968 57.085 54.840 0.462 0.000 0.748 227 L CB -0.482 41.837 42.059 0.434 0.000 0.891 227 L HN 0.220 nan 8.230 nan 0.000 0.431 228 I N -1.891 118.814 120.570 0.225 0.000 2.208 228 I HA -0.351 3.720 4.170 -0.165 0.000 0.245 228 I C 2.383 178.544 176.117 0.073 0.000 1.097 228 I CA 1.617 62.987 61.300 0.117 0.000 1.363 228 I CB -0.538 37.447 38.000 -0.025 0.000 1.051 228 I HN 0.340 nan 8.210 nan 0.000 0.413 229 Y N 1.664 121.968 120.300 0.006 0.000 2.114 229 Y HA -0.300 4.152 4.550 -0.162 0.000 0.284 229 Y C 2.611 178.552 175.900 0.069 0.000 1.143 229 Y CA 2.031 60.185 58.100 0.090 0.000 1.135 229 Y CB -0.329 38.154 38.460 0.039 0.000 0.980 229 Y HN 0.143 nan 8.280 nan 0.000 0.499 230 E N -0.454 119.956 120.200 0.349 0.000 2.077 230 E HA -0.238 4.013 4.350 -0.165 0.000 0.193 230 E C 2.209 178.831 176.600 0.037 0.000 0.989 230 E CA 1.568 58.095 56.400 0.212 0.000 0.800 230 E CB -0.196 29.653 29.700 0.248 0.000 0.746 230 E HN 0.534 nan 8.360 nan 0.000 0.452 231 M N -0.216 119.423 119.600 0.064 0.000 2.159 231 M HA -0.155 4.226 4.480 -0.165 0.000 0.263 231 M C 2.320 178.563 176.300 -0.095 0.000 1.063 231 M CA 1.532 56.813 55.300 -0.032 0.000 1.110 231 M CB -0.059 32.700 32.600 0.265 0.000 1.374 231 M HN 0.151 nan 8.290 nan 0.000 0.411 232 A N -0.509 122.277 122.820 -0.058 0.000 2.021 232 A HA 0.271 4.492 4.320 -0.165 0.000 0.216 232 A C 2.187 179.841 177.584 0.115 0.000 1.163 232 A CA 1.277 53.248 52.037 -0.112 0.000 0.676 232 A CB -0.388 18.278 19.000 -0.556 0.000 0.818 232 A HN 0.455 nan 8.150 nan 0.000 0.453 233 A N -2.231 120.609 122.820 0.032 0.000 1.973 233 A HA 0.444 4.665 4.320 -0.165 0.000 0.210 233 A C 1.876 179.237 177.584 -0.372 0.000 1.200 233 A CA 1.371 53.273 52.037 -0.225 0.000 0.707 233 A CB -0.344 18.146 19.000 -0.850 0.000 0.862 233 A HN 1.699 nan 8.150 nan 0.000 0.461 234 G N -2.474 106.157 108.800 -0.282 0.000 2.195 234 G HA2 -0.184 3.676 3.960 -0.165 0.000 0.224 234 G HA3 -0.184 3.676 3.960 -0.165 0.000 0.224 234 G C 0.074 174.956 174.900 -0.030 0.000 0.990 234 G CA 0.516 45.509 45.100 -0.178 0.000 0.639 234 G HN 1.572 nan 8.290 nan 0.000 0.514 235 Y N -1.488 118.858 120.300 0.078 0.000 2.609 235 Y HA 0.813 5.267 4.550 -0.161 0.000 0.336 235 Y C -2.878 173.164 175.900 0.235 0.000 1.129 235 Y CA -2.785 55.364 58.100 0.082 0.000 1.040 235 Y CB 0.633 39.088 38.460 -0.009 0.000 1.310 235 Y HN 0.087 nan 8.280 nan 0.000 0.460 236 P HA 0.161 nan 4.420 nan 0.000 0.274 236 P C -2.271 174.991 177.300 -0.063 0.000 1.246 236 P CA -1.476 61.717 63.100 0.154 0.000 0.795 236 P CB 1.469 33.237 31.700 0.113 0.000 1.006 237 P HA 0.028 nan 4.420 nan 0.000 0.225 237 P C -0.307 176.262 177.300 -1.218 0.000 1.156 237 P CA 1.158 63.313 63.100 -1.574 0.000 0.787 237 P CB 0.139 30.582 31.700 -2.096 0.000 0.802 238 F N 1.347 121.175 119.950 -0.203 0.000 2.553 238 F HA 0.445 4.874 4.527 -0.164 0.000 0.335 238 F C -0.067 175.745 175.800 0.020 0.000 1.148 238 F CA -1.259 56.656 58.000 -0.141 0.000 0.963 238 F CB 1.102 40.062 39.000 -0.068 0.000 1.217 238 F HN -0.202 nan 8.300 nan 0.000 0.441 239 F N 0.811 120.804 119.950 0.071 0.000 2.645 239 F HA 1.012 5.439 4.527 -0.167 0.000 0.310 239 F C -0.949 174.853 175.800 0.004 0.000 1.102 239 F CA -1.593 56.429 58.000 0.036 0.000 0.952 239 F CB 1.350 40.362 39.000 0.020 0.000 1.326 239 F HN 0.673 nan 8.300 nan 0.000 0.456 240 A N 1.521 124.527 122.820 0.310 0.000 2.511 240 A HA 0.500 4.721 4.320 -0.165 0.000 0.293 240 A C -0.632 177.031 177.584 0.131 0.000 1.098 240 A CA -0.371 51.764 52.037 0.163 0.000 0.643 240 A CB 0.437 19.446 19.000 0.015 0.000 1.302 240 A HN 0.704 nan 8.150 nan 0.000 0.446 241 D N 0.246 120.687 120.400 0.067 0.000 2.117 241 D HA 0.025 4.566 4.640 -0.165 0.000 0.198 241 D C 0.280 176.584 176.300 0.006 0.000 0.982 241 D CA 1.617 55.639 54.000 0.037 0.000 0.828 241 D CB 0.211 41.023 40.800 0.020 0.000 0.967 241 D HN 0.356 nan 8.370 nan 0.000 0.464 242 Q N -1.231 118.553 119.800 -0.027 0.000 2.377 242 Q HA 0.264 4.505 4.340 -0.165 0.000 0.271 242 Q C -1.938 173.967 176.000 -0.158 0.000 1.077 242 Q CA -1.927 53.834 55.803 -0.070 0.000 0.820 242 Q CB 1.753 30.451 28.738 -0.068 0.000 1.347 242 Q HN -0.136 nan 8.270 nan 0.000 0.444 243 P HA -0.164 nan 4.420 nan 0.000 0.216 243 P C 1.393 178.153 177.300 -0.900 0.000 1.150 243 P CA 1.100 63.875 63.100 -0.542 0.000 0.843 243 P CB 0.211 31.662 31.700 -0.414 0.000 0.787 244 I N -0.625 119.652 120.570 -0.490 0.000 2.208 244 I HA -0.327 3.743 4.170 -0.165 0.000 0.245 244 I C 2.123 178.104 176.117 -0.226 0.000 1.097 244 I CA 1.839 62.955 61.300 -0.306 0.000 1.363 244 I CB -0.318 37.617 38.000 -0.109 0.000 1.051 244 I HN -0.046 nan 8.210 nan 0.000 0.413 245 Q N 0.039 119.729 119.800 -0.183 0.000 2.172 245 Q HA -0.113 4.128 4.340 -0.165 0.000 0.200 245 Q C 2.261 178.195 176.000 -0.110 0.000 0.964 245 Q CA 1.543 57.281 55.803 -0.109 0.000 0.855 245 Q CB -0.059 28.635 28.738 -0.074 0.000 0.918 245 Q HN 0.587 nan 8.270 nan 0.000 0.444 246 I N -0.269 120.193 120.570 -0.181 0.000 2.252 246 I HA -0.254 3.817 4.170 -0.165 0.000 0.245 246 I C 1.659 177.766 176.117 -0.017 0.000 1.102 246 I CA 0.974 62.221 61.300 -0.088 0.000 1.385 246 I CB -0.311 37.636 38.000 -0.087 0.000 1.064 246 I HN 0.186 nan 8.210 nan 0.000 0.414 247 Y N 1.131 121.395 120.300 -0.060 0.000 2.274 247 Y HA -0.213 4.237 4.550 -0.166 0.000 0.290 247 Y C 2.531 178.351 175.900 -0.133 0.000 1.145 247 Y CA 0.714 58.748 58.100 -0.111 0.000 1.203 247 Y CB -1.105 37.303 38.460 -0.086 0.000 0.984 247 Y HN 0.264 nan 8.280 nan 0.000 0.533 248 E N 0.325 120.548 120.200 0.039 0.000 2.051 248 E HA -0.202 4.048 4.350 -0.165 0.000 0.192 248 E C 2.068 178.636 176.600 -0.053 0.000 0.991 248 E CA 1.400 57.792 56.400 -0.013 0.000 0.799 248 E CB 0.013 29.700 29.700 -0.023 0.000 0.748 248 E HN 0.412 nan 8.360 nan 0.000 0.449 249 K N 0.049 120.414 120.400 -0.057 0.000 2.097 249 K HA -0.088 4.133 4.320 -0.165 0.000 0.205 249 K C 2.166 178.602 176.600 -0.274 0.000 1.050 249 K CA 0.884 57.142 56.287 -0.049 0.000 0.938 249 K CB -0.039 32.509 32.500 0.080 0.000 0.718 249 K HN 0.184 nan 8.250 nan 0.000 0.442 250 I N 1.117 121.407 120.570 -0.467 0.000 2.142 250 I HA -0.265 3.805 4.170 -0.165 0.000 0.240 250 I C 2.422 178.273 176.117 -0.443 0.000 1.078 250 I CA 1.215 62.034 61.300 -0.802 0.000 1.343 250 I CB -0.507 37.200 38.000 -0.489 0.000 1.046 250 I HN 0.005 nan 8.210 nan 0.000 0.405 251 V N -1.470 118.285 119.914 -0.265 0.000 2.515 251 V HA -0.209 3.812 4.120 -0.165 0.000 0.250 251 V C 2.573 178.596 176.094 -0.118 0.000 1.058 251 V CA 1.968 64.154 62.300 -0.190 0.000 1.064 251 V CB -1.047 30.696 31.823 -0.133 0.000 0.675 251 V HN 0.526 nan 8.190 nan 0.000 0.461 252 S N 1.373 117.014 115.700 -0.097 0.000 2.368 252 S HA 0.075 4.445 4.470 -0.165 0.000 0.225 252 S C 2.077 176.673 174.600 -0.006 0.000 1.030 252 S CA 2.093 60.269 58.200 -0.040 0.000 0.999 252 S CB -0.898 62.288 63.200 -0.024 0.000 0.844 252 S HN 2.016 nan 8.310 nan 0.000 0.459 253 G N 1.077 109.862 108.800 -0.026 0.000 2.189 253 G HA2 -0.303 3.558 3.960 -0.165 0.000 0.267 253 G HA3 -0.303 3.558 3.960 -0.165 0.000 0.267 253 G C -0.063 174.971 174.900 0.223 0.000 0.975 253 G CA 0.622 45.792 45.100 0.116 0.000 0.644 253 G HN 0.713 nan 8.290 nan 0.000 0.537 254 K N 0.089 120.580 120.400 0.151 0.000 2.412 254 K HA 0.512 4.732 4.320 -0.165 0.000 0.281 254 K C 0.028 176.674 176.600 0.078 0.000 1.027 254 K CA -0.223 56.112 56.287 0.080 0.000 0.989 254 K CB 1.857 34.370 32.500 0.022 0.000 0.935 254 K HN 0.084 nan 8.250 nan 0.000 0.475 255 V N 3.808 123.651 119.914 -0.117 0.000 2.735 255 V HA 0.428 4.449 4.120 -0.165 0.000 0.310 255 V C -0.437 175.313 176.094 -0.574 0.000 1.061 255 V CA -1.035 61.005 62.300 -0.434 0.000 0.913 255 V CB 1.840 33.296 31.823 -0.612 0.000 1.005 255 V HN 0.760 nan 8.190 nan 0.000 0.428 256 R N 3.199 123.331 120.500 -0.613 0.000 2.670 256 R HA 0.706 4.946 4.340 -0.165 0.000 0.289 256 R C -1.798 174.167 176.300 -0.558 0.000 0.965 256 R CA -0.514 55.295 56.100 -0.484 0.000 0.899 256 R CB 1.942 32.093 30.300 -0.248 0.000 1.173 256 R HN 0.460 nan 8.270 nan 0.000 0.456 257 F N 1.030 120.873 119.950 -0.179 0.000 2.492 257 F HA 0.454 4.885 4.527 -0.160 0.000 0.327 257 F C -1.791 173.656 175.800 -0.588 0.000 1.079 257 F CA -2.729 54.999 58.000 -0.454 0.000 0.967 257 F CB 0.959 39.737 39.000 -0.371 0.000 1.169 257 F HN 0.263 nan 8.300 nan 0.000 0.472 258 P HA 0.056 nan 4.420 nan 0.000 0.269 258 P C 0.614 177.619 177.300 -0.490 0.000 1.215 258 P CA 0.029 62.699 63.100 -0.715 0.000 0.780 258 P CB 0.705 31.659 31.700 -1.244 0.000 0.898 259 S N 1.074 116.622 115.700 -0.254 0.000 2.447 259 S HA -0.207 4.164 4.470 -0.165 0.000 0.233 259 S C 1.444 176.033 174.600 -0.018 0.000 1.006 259 S CA 1.274 59.418 58.200 -0.093 0.000 0.957 259 S CB -1.238 61.951 63.200 -0.018 0.000 0.773 259 S HN 0.678 nan 8.310 nan 0.000 0.507 260 H N -1.132 117.977 119.070 0.066 0.000 2.547 260 H HA 0.380 4.836 4.556 -0.168 0.000 0.266 260 H C -0.191 175.259 175.328 0.204 0.000 0.988 260 H CA -0.508 55.608 56.048 0.113 0.000 1.147 260 H CB -0.735 29.085 29.762 0.096 0.000 1.365 260 H HN 0.313 nan 8.280 nan 0.000 0.589 261 F N 2.913 122.746 119.950 -0.195 0.000 2.504 261 F HA 0.175 4.611 4.527 -0.151 0.000 0.369 261 F C 0.894 176.614 175.800 -0.134 0.000 1.082 261 F CA -0.996 56.892 58.000 -0.186 0.000 1.216 261 F CB 0.498 39.290 39.000 -0.346 0.000 1.108 261 F HN 0.267 nan 8.300 nan 0.000 0.554 262 S N 1.286 116.986 115.700 0.001 0.000 2.584 262 S HA 0.101 4.472 4.470 -0.165 0.000 0.270 262 S C 1.286 175.851 174.600 -0.058 0.000 1.346 262 S CA -0.182 58.017 58.200 -0.001 0.000 1.018 262 S CB 0.965 64.189 63.200 0.042 0.000 0.899 262 S HN 0.698 nan 8.310 nan 0.000 0.542 263 S N 0.968 116.650 115.700 -0.030 0.000 2.370 263 S HA -0.191 4.180 4.470 -0.165 0.000 0.226 263 S C 1.143 175.704 174.600 -0.064 0.000 1.033 263 S CA 1.349 59.517 58.200 -0.054 0.000 1.011 263 S CB -0.848 62.340 63.200 -0.019 0.000 0.852 263 S HN 0.781 nan 8.310 nan 0.000 0.457 264 D N 1.469 121.875 120.400 0.010 0.000 2.117 264 D HA -0.028 4.513 4.640 -0.165 0.000 0.197 264 D C 1.930 178.192 176.300 -0.064 0.000 0.987 264 D CA 0.952 55.014 54.000 0.103 0.000 0.829 264 D CB -0.494 40.455 40.800 0.247 0.000 0.961 264 D HN 0.376 nan 8.370 nan 0.000 0.460 265 L N 1.588 122.623 121.223 -0.313 0.000 2.017 265 L HA -0.152 4.088 4.340 -0.165 0.000 0.208 265 L C 1.864 178.299 176.870 -0.726 0.000 1.073 265 L CA 1.798 56.086 54.840 -0.920 0.000 0.745 265 L CB -0.435 41.037 42.059 -0.979 0.000 0.894 265 L HN -0.150 nan 8.230 nan 0.000 0.432 266 K N -0.603 119.453 120.400 -0.573 0.000 2.097 266 K HA -0.223 3.997 4.320 -0.165 0.000 0.206 266 K C 1.859 178.132 176.600 -0.545 0.000 1.049 266 K CA 1.701 57.502 56.287 -0.810 0.000 0.933 266 K CB -0.294 31.804 32.500 -0.670 0.000 0.717 266 K HN 0.463 nan 8.250 nan 0.000 0.442 267 D N 0.733 120.958 120.400 -0.292 0.000 2.144 267 D HA -0.144 4.397 4.640 -0.165 0.000 0.200 267 D C 1.814 177.978 176.300 -0.227 0.000 0.978 267 D CA 0.463 54.380 54.000 -0.139 0.000 0.833 267 D CB 0.119 40.955 40.800 0.060 0.000 0.961 267 D HN -0.013 nan 8.370 nan 0.000 0.470 268 L N 0.215 121.179 121.223 -0.432 0.000 2.017 268 L HA -0.037 4.204 4.340 -0.165 0.000 0.208 268 L C 1.987 178.587 176.870 -0.450 0.000 1.073 268 L CA 1.522 55.928 54.840 -0.722 0.000 0.745 268 L CB -0.539 40.949 42.059 -0.951 0.000 0.894 268 L HN 0.178 nan 8.230 nan 0.000 0.432 269 L N -0.868 120.111 121.223 -0.408 0.000 2.083 269 L HA -0.186 4.054 4.340 -0.165 0.000 0.209 269 L C 2.766 179.592 176.870 -0.075 0.000 1.083 269 L CA 1.158 55.877 54.840 -0.201 0.000 0.752 269 L CB -0.493 41.506 42.059 -0.101 0.000 0.899 269 L HN 0.252 nan 8.230 nan 0.000 0.433 270 R N 0.071 120.524 120.500 -0.079 0.000 2.120 270 R HA -0.144 4.097 4.340 -0.165 0.000 0.234 270 R C 1.840 178.082 176.300 -0.096 0.000 1.123 270 R CA 1.624 57.729 56.100 0.009 0.000 0.975 270 R CB -0.279 30.027 30.300 0.010 0.000 0.866 270 R HN 0.479 nan 8.270 nan 0.000 0.446 271 N N -0.198 118.349 118.700 -0.256 0.000 2.376 271 N HA -0.014 4.627 4.740 -0.165 0.000 0.177 271 N C 1.496 176.905 175.510 -0.168 0.000 1.024 271 N CA 0.563 53.382 53.050 -0.386 0.000 0.893 271 N CB 0.206 38.021 38.487 -1.119 0.000 0.980 271 N HN 0.103 nan 8.380 nan 0.000 0.439 272 L N -0.049 121.101 121.223 -0.122 0.000 2.145 272 L HA 0.110 4.351 4.340 -0.165 0.000 0.201 272 L C 0.562 177.381 176.870 -0.084 0.000 1.075 272 L CA 0.560 55.403 54.840 0.005 0.000 0.773 272 L CB -0.051 42.019 42.059 0.019 0.000 0.936 272 L HN 0.121 nan 8.230 nan 0.000 0.451 273 L N 1.233 122.288 121.223 -0.281 0.000 2.873 273 L HA 0.101 4.341 4.340 -0.165 0.000 0.236 273 L C -0.005 176.760 176.870 -0.175 0.000 1.375 273 L CA -0.263 54.133 54.840 -0.739 0.000 1.239 273 L CB -0.372 41.301 42.059 -0.643 0.000 1.603 273 L HN 0.159 nan 8.230 nan 0.000 0.430 274 Q N -0.100 119.802 119.800 0.170 0.000 2.331 274 Q HA 0.189 4.430 4.340 -0.165 0.000 0.257 274 Q C 0.568 176.851 176.000 0.471 0.000 0.957 274 Q CA -0.093 55.880 55.803 0.284 0.000 0.923 274 Q CB 1.804 30.652 28.738 0.182 0.000 1.212 274 Q HN 0.190 nan 8.270 nan 0.000 0.443 275 V N 2.869 123.012 119.914 0.381 0.000 2.295 275 V HA -0.166 3.855 4.120 -0.165 0.000 0.246 275 V C 0.577 176.743 176.094 0.120 0.000 1.049 275 V CA 1.805 64.234 62.300 0.214 0.000 1.024 275 V CB -0.444 31.451 31.823 0.119 0.000 0.648 275 V HN 0.829 nan 8.190 nan 0.000 0.447 276 D N 1.205 121.677 120.400 0.121 0.000 2.429 276 D HA 0.067 4.608 4.640 -0.165 0.000 0.253 276 D C 1.095 177.461 176.300 0.110 0.000 1.294 276 D CA -0.175 53.879 54.000 0.089 0.000 1.063 276 D CB 0.227 41.076 40.800 0.081 0.000 1.096 276 D HN 0.343 nan 8.370 nan 0.000 0.516 277 L N 1.948 123.226 121.223 0.092 0.000 2.721 277 L HA 0.042 4.283 4.340 -0.165 0.000 0.241 277 L C 1.644 178.572 176.870 0.097 0.000 1.168 277 L CA 1.379 56.284 54.840 0.108 0.000 0.866 277 L CB -1.256 40.841 42.059 0.065 0.000 0.996 277 L HN 0.332 nan 8.230 nan 0.000 0.451 278 T N -3.917 110.688 114.554 0.084 0.000 3.044 278 T HA 0.286 4.537 4.350 -0.165 0.000 0.250 278 T C 1.396 176.149 174.700 0.089 0.000 1.081 278 T CA 0.756 62.898 62.100 0.071 0.000 1.040 278 T CB 0.033 68.933 68.868 0.053 0.000 0.962 278 T HN 0.490 nan 8.240 nan 0.000 0.506 279 K N 0.759 121.228 120.400 0.115 0.000 2.483 279 K HA 0.436 4.657 4.320 -0.165 0.000 0.206 279 K C 0.740 177.458 176.600 0.197 0.000 1.086 279 K CA -0.476 55.895 56.287 0.140 0.000 1.052 279 K CB -0.070 32.503 32.500 0.121 0.000 0.904 279 K HN 0.508 nan 8.250 nan 0.000 0.557 280 R N 0.756 121.376 120.500 0.200 0.000 2.442 280 R HA 0.275 4.516 4.340 -0.165 0.000 0.291 280 R C -0.948 175.536 176.300 0.305 0.000 1.069 280 R CA -0.515 55.733 56.100 0.248 0.000 1.022 280 R CB -0.116 30.348 30.300 0.274 0.000 0.976 280 R HN 0.142 nan 8.270 nan 0.000 0.443 281 F N 2.718 122.685 119.950 0.027 0.000 2.602 281 F HA 0.118 4.543 4.527 -0.170 0.000 0.367 281 F C 1.736 177.402 175.800 -0.223 0.000 1.126 281 F CA 1.510 59.469 58.000 -0.068 0.000 1.321 281 F CB 0.871 39.840 39.000 -0.052 0.000 1.094 281 F HN 0.890 nan 8.300 nan 0.000 0.594 282 G N 2.696 111.311 108.800 -0.307 0.000 2.213 282 G HA2 -0.345 3.516 3.960 -0.165 0.000 0.236 282 G HA3 -0.345 3.516 3.960 -0.165 0.000 0.236 282 G C 0.774 175.545 174.900 -0.214 0.000 0.991 282 G CA 0.365 45.010 45.100 -0.757 0.000 0.629 282 G HN 0.674 nan 8.290 nan 0.000 0.517 283 N N -0.155 118.535 118.700 -0.018 0.000 2.197 283 N HA 0.426 5.067 4.740 -0.165 0.000 0.228 283 N C 0.741 176.270 175.510 0.031 0.000 1.212 283 N CA -0.115 52.982 53.050 0.078 0.000 0.883 283 N CB 0.147 38.723 38.487 0.148 0.000 1.107 283 N HN 0.485 nan 8.380 nan 0.000 0.519 284 L N -0.226 120.981 121.223 -0.026 0.000 2.492 284 L HA 0.416 4.657 4.340 -0.165 0.000 0.263 284 L C 1.551 178.388 176.870 -0.055 0.000 1.062 284 L CA -0.857 53.962 54.840 -0.034 0.000 0.817 284 L CB 0.481 42.501 42.059 -0.065 0.000 1.441 284 L HN -0.160 nan 8.230 nan 0.000 0.493 285 K N 0.287 120.657 120.400 -0.050 0.000 2.063 285 K HA -0.110 4.111 4.320 -0.165 0.000 0.208 285 K C 1.381 177.938 176.600 -0.072 0.000 1.048 285 K CA 1.375 57.634 56.287 -0.048 0.000 0.928 285 K CB -0.014 32.463 32.500 -0.038 0.000 0.713 285 K HN 0.392 nan 8.250 nan 0.000 0.442 286 N N 0.327 118.960 118.700 -0.113 0.000 2.434 286 N HA 0.030 4.671 4.740 -0.165 0.000 0.196 286 N C 0.758 176.170 175.510 -0.165 0.000 1.183 286 N CA 0.799 53.767 53.050 -0.137 0.000 0.849 286 N CB 0.281 38.664 38.487 -0.173 0.000 0.992 286 N HN 0.323 nan 8.380 nan 0.000 0.460 287 G N 1.240 109.953 108.800 -0.145 0.000 2.629 287 G HA2 -0.399 3.461 3.960 -0.165 0.000 0.335 287 G HA3 -0.399 3.461 3.960 -0.165 0.000 0.335 287 G C 1.177 175.917 174.900 -0.266 0.000 1.347 287 G CA 0.644 45.656 45.100 -0.146 0.000 0.979 287 G HN 0.225 nan 8.290 nan 0.000 0.534 288 V N 1.536 121.313 119.914 -0.228 0.000 2.469 288 V HA -0.206 3.815 4.120 -0.165 0.000 0.251 288 V C 2.617 178.495 176.094 -0.360 0.000 1.064 288 V CA 3.015 65.103 62.300 -0.353 0.000 1.066 288 V CB -0.714 31.022 31.823 -0.144 0.000 0.667 288 V HN 0.667 nan 8.190 nan 0.000 0.461 289 N N 0.329 118.857 118.700 -0.287 0.000 2.272 289 N HA -0.181 4.459 4.740 -0.165 0.000 0.185 289 N C 1.459 176.813 175.510 -0.260 0.000 1.014 289 N CA 1.759 54.645 53.050 -0.272 0.000 0.870 289 N CB -0.450 37.917 38.487 -0.201 0.000 0.975 289 N HN 0.582 nan 8.380 nan 0.000 0.433 290 D N 1.130 121.313 120.400 -0.362 0.000 2.123 290 D HA -0.060 4.480 4.640 -0.165 0.000 0.196 290 D C 2.124 178.284 176.300 -0.234 0.000 0.992 290 D CA 0.586 54.265 54.000 -0.535 0.000 0.833 290 D CB -0.080 40.029 40.800 -1.151 0.000 0.954 290 D HN 0.323 nan 8.370 nan 0.000 0.455 291 I N 0.743 121.220 120.570 -0.156 0.000 2.193 291 I HA -0.215 3.856 4.170 -0.165 0.000 0.240 291 I C 2.237 178.454 176.117 0.166 0.000 1.084 291 I CA 0.955 62.337 61.300 0.136 0.000 1.365 291 I CB -0.147 37.814 38.000 -0.065 0.000 1.064 291 I HN -0.114 nan 8.210 nan 0.000 0.410 292 K N 0.748 121.027 120.400 -0.201 0.000 2.211 292 K HA -0.142 4.078 4.320 -0.165 0.000 0.204 292 K C 1.194 177.849 176.600 0.091 0.000 1.047 292 K CA 1.192 57.257 56.287 -0.370 0.000 0.935 292 K CB -0.205 31.717 32.500 -0.963 0.000 0.728 292 K HN 0.308 nan 8.250 nan 0.000 0.452 293 N N 0.099 118.851 118.700 0.087 0.000 2.230 293 N HA -0.059 4.582 4.740 -0.165 0.000 0.202 293 N C -0.085 175.576 175.510 0.251 0.000 1.119 293 N CA 0.122 53.263 53.050 0.151 0.000 0.851 293 N CB 0.095 38.600 38.487 0.031 0.000 0.990 293 N HN 0.252 nan 8.380 nan 0.000 0.497 294 H N 1.712 120.974 119.070 0.320 0.000 2.771 294 H HA 0.085 4.537 4.556 -0.172 0.000 0.364 294 H C 0.744 176.267 175.328 0.325 0.000 1.133 294 H CA 0.682 56.949 56.048 0.364 0.000 1.423 294 H CB 1.174 31.229 29.762 0.488 0.000 1.425 294 H HN -0.088 nan 8.280 nan 0.000 0.606 295 K N 2.822 123.129 120.400 -0.154 0.000 2.280 295 K HA -0.181 4.039 4.320 -0.165 0.000 0.202 295 K C 1.828 178.589 176.600 0.267 0.000 1.047 295 K CA 1.271 57.589 56.287 0.052 0.000 0.942 295 K CB -0.029 32.425 32.500 -0.077 0.000 0.739 295 K HN 0.586 nan 8.250 nan 0.000 0.457 296 W N 0.398 121.915 121.300 0.362 0.000 2.363 296 W HA -0.109 4.502 4.660 -0.081 0.000 0.296 296 W C 0.694 177.160 176.519 -0.090 0.000 1.212 296 W CA 1.058 58.422 57.345 0.031 0.000 1.260 296 W CB -0.056 29.291 29.460 -0.189 0.000 1.131 296 W HN -0.096 nan 8.180 nan 0.000 0.530 297 F N 0.457 120.570 119.950 0.272 0.000 2.676 297 F HA 0.266 4.687 4.527 -0.176 0.000 0.300 297 F C 1.973 177.814 175.800 0.069 0.000 1.160 297 F CA 0.355 58.412 58.000 0.096 0.000 1.401 297 F CB -1.080 38.167 39.000 0.412 0.000 1.037 297 F HN -0.058 nan 8.300 nan 0.000 0.522 298 A N -0.042 122.867 122.820 0.148 0.000 1.902 298 A HA -0.208 4.012 4.320 -0.165 0.000 0.217 298 A C 2.314 179.917 177.584 0.032 0.000 1.181 298 A CA 2.256 54.354 52.037 0.101 0.000 0.623 298 A CB -1.115 17.914 19.000 0.048 0.000 0.818 298 A HN 0.378 nan 8.150 nan 0.000 0.443 299 T N -3.020 111.500 114.554 -0.057 0.000 3.148 299 T HA 0.116 4.367 4.350 -0.165 0.000 0.253 299 T C 0.520 175.147 174.700 -0.121 0.000 1.134 299 T CA 0.715 62.760 62.100 -0.090 0.000 1.051 299 T CB -0.658 68.127 68.868 -0.138 0.000 0.959 299 T HN 0.193 nan 8.240 nan 0.000 0.525 300 T N 3.516 117.988 114.554 -0.135 0.000 2.779 300 T HA 0.186 4.437 4.350 -0.165 0.000 0.296 300 T C -0.354 174.130 174.700 -0.361 0.000 0.938 300 T CA -0.370 61.528 62.100 -0.336 0.000 1.119 300 T CB 0.834 69.338 68.868 -0.607 0.000 0.891 300 T HN 0.224 nan 8.240 nan 0.000 0.526 301 D N 2.661 122.892 120.400 -0.283 0.000 2.479 301 D HA 0.127 4.668 4.640 -0.165 0.000 0.218 301 D C 0.377 176.596 176.300 -0.135 0.000 1.131 301 D CA -0.720 53.208 54.000 -0.120 0.000 0.916 301 D CB 0.259 41.033 40.800 -0.044 0.000 1.022 301 D HN 0.583 nan 8.370 nan 0.000 0.515 302 W N 2.716 124.040 121.300 0.041 0.000 2.335 302 W HA -0.176 4.408 4.660 -0.127 0.000 0.311 302 W C 2.012 178.581 176.519 0.083 0.000 1.213 302 W CA 0.166 57.539 57.345 0.046 0.000 1.274 302 W CB -0.305 29.158 29.460 0.006 0.000 1.148 302 W HN 0.415 nan 8.180 nan 0.000 0.498 303 I N 0.460 121.184 120.570 0.258 0.000 2.315 303 I HA -0.222 3.849 4.170 -0.165 0.000 0.248 303 I C 2.528 178.764 176.117 0.199 0.000 1.117 303 I CA 1.728 63.139 61.300 0.185 0.000 1.404 303 I CB -1.415 36.642 38.000 0.095 0.000 1.071 303 I HN -0.013 nan 8.210 nan 0.000 0.419 304 A N 0.382 123.284 122.820 0.138 0.000 1.969 304 A HA -0.121 4.100 4.320 -0.165 0.000 0.218 304 A C 2.279 179.964 177.584 0.167 0.000 1.169 304 A CA 1.205 53.312 52.037 0.116 0.000 0.635 304 A CB -0.610 18.431 19.000 0.069 0.000 0.810 304 A HN 0.283 nan 8.150 nan 0.000 0.445 305 I N -1.464 119.216 120.570 0.183 0.000 2.202 305 I HA -0.212 3.859 4.170 -0.165 0.000 0.242 305 I C 2.383 178.723 176.117 0.371 0.000 1.091 305 I CA 1.577 63.034 61.300 0.261 0.000 1.368 305 I CB -1.436 36.607 38.000 0.072 0.000 1.058 305 I HN 0.605 nan 8.210 nan 0.000 0.410 306 Y N 2.153 122.580 120.300 0.211 0.000 2.165 306 Y HA -0.269 4.180 4.550 -0.169 0.000 0.286 306 Y C 2.502 178.349 175.900 -0.088 0.000 1.155 306 Y CA 1.817 59.973 58.100 0.092 0.000 1.164 306 Y CB -0.322 38.133 38.460 -0.009 0.000 0.978 306 Y HN 0.259 nan 8.280 nan 0.000 0.513 307 Q N 0.318 120.123 119.800 0.008 0.000 2.482 307 Q HA 0.017 4.257 4.340 -0.165 0.000 0.209 307 Q C 0.044 175.914 176.000 -0.217 0.000 0.961 307 Q CA 0.536 56.256 55.803 -0.137 0.000 0.945 307 Q CB 0.071 28.833 28.738 0.040 0.000 1.012 307 Q HN 0.460 nan 8.270 nan 0.000 0.515 308 R N -0.631 119.759 120.500 -0.184 0.000 3.651 308 R HA -0.224 4.016 4.340 -0.165 0.000 0.292 308 R C 0.340 176.575 176.300 -0.109 0.000 1.161 308 R CA 0.777 56.650 56.100 -0.378 0.000 0.787 308 R CB -1.507 28.334 30.300 -0.766 0.000 1.249 308 R HN 0.190 nan 8.270 nan 0.000 0.476 309 K N 0.108 120.533 120.400 0.042 0.000 2.379 309 K HA 0.130 4.351 4.320 -0.165 0.000 0.194 309 K C 0.537 177.191 176.600 0.090 0.000 1.031 309 K CA 0.289 56.600 56.287 0.040 0.000 1.037 309 K CB 0.748 33.260 32.500 0.019 0.000 0.824 309 K HN -0.042 nan 8.250 nan 0.000 0.516 310 V N 2.651 122.685 119.914 0.199 0.000 2.637 310 V HA -0.002 4.019 4.120 -0.165 0.000 0.296 310 V C 0.422 176.540 176.094 0.040 0.000 1.046 310 V CA -0.298 62.072 62.300 0.117 0.000 1.066 310 V CB 1.077 33.014 31.823 0.190 0.000 0.968 310 V HN 0.203 nan 8.190 nan 0.000 0.483 311 E N 3.262 123.380 120.200 -0.136 0.000 2.299 311 E HA 0.381 4.632 4.350 -0.165 0.000 0.272 311 E C 0.191 176.484 176.600 -0.511 0.000 1.043 311 E CA -0.459 55.811 56.400 -0.216 0.000 0.895 311 E CB 0.876 30.456 29.700 -0.200 0.000 1.011 311 E HN 0.858 nan 8.360 nan 0.000 0.432 312 A N 6.250 128.756 122.820 -0.523 0.000 2.462 312 A HA 0.141 4.362 4.320 -0.165 0.000 0.243 312 A C -1.372 175.782 177.584 -0.715 0.000 1.076 312 A CA -0.999 50.503 52.037 -0.891 0.000 0.773 312 A CB 0.172 18.907 19.000 -0.441 0.000 1.010 312 A HN 0.653 nan 8.150 nan 0.000 0.493 313 P HA 0.004 nan 4.420 nan 0.000 0.225 313 P C -0.190 176.825 177.300 -0.475 0.000 1.156 313 P CA 0.943 63.660 63.100 -0.639 0.000 0.787 313 P CB 0.103 31.349 31.700 -0.758 0.000 0.802 314 F N 1.073 120.647 119.950 -0.626 0.000 2.579 314 F HA 0.448 4.871 4.527 -0.174 0.000 0.325 314 F C -1.131 174.546 175.800 -0.206 0.000 1.162 314 F CA -1.777 55.987 58.000 -0.394 0.000 0.946 314 F CB 1.129 39.873 39.000 -0.427 0.000 1.211 314 F HN -0.348 nan 8.300 nan 0.000 0.447 315 I N 8.540 128.545 120.570 -0.941 0.000 2.328 315 I HA 0.283 4.354 4.170 -0.165 0.000 0.287 315 I C -2.076 173.461 176.117 -0.967 0.000 1.012 315 I CA -2.129 58.709 61.300 -0.771 0.000 1.195 315 I CB 1.384 39.158 38.000 -0.377 0.000 1.350 315 I HN 0.417 nan 8.210 nan 0.000 0.464 316 P HA 0.070 nan 4.420 nan 0.000 0.269 316 P C -0.214 177.042 177.300 -0.073 0.000 1.209 316 P CA -0.329 62.555 63.100 -0.359 0.000 0.776 316 P CB 1.159 32.821 31.700 -0.063 0.000 0.876 317 K N 1.791 122.240 120.400 0.082 0.000 2.382 317 K HA 0.223 4.444 4.320 -0.165 0.000 0.275 317 K C -0.372 176.359 176.600 0.218 0.000 1.009 317 K CA 0.117 56.481 56.287 0.127 0.000 0.970 317 K CB 0.077 32.652 32.500 0.126 0.000 0.934 317 K HN 0.484 nan 8.250 nan 0.000 0.479 318 F N 2.076 122.035 119.950 0.015 0.000 2.574 318 F HA 0.303 4.732 4.527 -0.164 0.000 0.313 318 F C -0.438 175.381 175.800 0.031 0.000 1.130 318 F CA -0.612 57.404 58.000 0.027 0.000 0.936 318 F CB 1.371 40.375 39.000 0.007 0.000 1.219 318 F HN 0.441 nan 8.300 nan 0.000 0.445 319 K N 3.771 123.872 120.400 -0.499 0.000 2.374 319 K HA 0.635 4.856 4.320 -0.165 0.000 0.202 319 K C 0.164 176.364 176.600 -0.667 0.000 1.040 319 K CA 0.135 56.149 56.287 -0.456 0.000 1.085 319 K CB 1.343 33.734 32.500 -0.182 0.000 0.873 319 K HN 0.886 nan 8.250 nan 0.000 0.539 320 G N 1.173 109.325 108.800 -1.079 0.000 2.340 320 G HA2 0.013 3.874 3.960 -0.165 0.000 0.300 320 G HA3 0.013 3.874 3.960 -0.165 0.000 0.300 320 G C -2.759 171.958 174.900 -0.304 0.000 1.488 320 G CA -0.918 43.758 45.100 -0.707 0.000 0.878 320 G HN -0.271 nan 8.290 nan 0.000 0.618 321 P HA 0.075 nan 4.420 nan 0.000 0.226 321 P C 1.240 178.451 177.300 -0.148 0.000 1.153 321 P CA 1.547 64.751 63.100 0.172 0.000 0.777 321 P CB 0.346 32.206 31.700 0.267 0.000 0.794 322 G N -0.962 107.566 108.800 -0.454 0.000 3.519 322 G HA2 0.013 3.874 3.960 -0.165 0.000 0.269 322 G HA3 0.013 3.874 3.960 -0.165 0.000 0.269 322 G C -0.055 174.721 174.900 -0.207 0.000 1.028 322 G CA -0.056 44.584 45.100 -0.766 0.000 0.809 322 G HN 0.146 nan 8.290 nan 0.000 0.521 323 D N 1.230 121.604 120.400 -0.043 0.000 2.264 323 D HA 0.222 4.763 4.640 -0.165 0.000 0.250 323 D C 0.814 177.237 176.300 0.204 0.000 1.113 323 D CA 0.157 54.178 54.000 0.036 0.000 0.871 323 D CB 1.565 42.344 40.800 -0.034 0.000 1.167 323 D HN 0.098 nan 8.370 nan 0.000 0.447 324 T N -0.555 114.120 114.554 0.202 0.000 3.215 324 T HA 0.100 4.351 4.350 -0.165 0.000 0.271 324 T C 1.345 176.256 174.700 0.353 0.000 1.012 324 T CA -0.416 61.894 62.100 0.350 0.000 0.899 324 T CB 0.150 69.150 68.868 0.219 0.000 1.089 324 T HN 0.131 nan 8.240 nan 0.000 0.552 325 S N 2.676 118.514 115.700 0.230 0.000 2.465 325 S HA -0.046 4.325 4.470 -0.165 0.000 0.241 325 S C 1.598 176.289 174.600 0.151 0.000 1.000 325 S CA 0.674 58.971 58.200 0.162 0.000 0.964 325 S CB -0.270 62.990 63.200 0.100 0.000 0.763 325 S HN 0.582 nan 8.310 nan 0.000 0.512 326 N N 0.159 118.963 118.700 0.174 0.000 2.268 326 N HA 0.273 4.914 4.740 -0.165 0.000 0.204 326 N C -0.522 174.885 175.510 -0.172 0.000 1.124 326 N CA 0.200 53.242 53.050 -0.013 0.000 0.838 326 N CB 0.205 38.653 38.487 -0.065 0.000 0.994 326 N HN 0.294 nan 8.380 nan 0.000 0.489 327 F N -0.114 119.930 119.950 0.157 0.000 2.613 327 F HA 0.315 4.743 4.527 -0.164 0.000 0.342 327 F C 0.813 176.705 175.800 0.154 0.000 1.066 327 F CA -1.098 57.020 58.000 0.196 0.000 1.002 327 F CB 0.877 40.032 39.000 0.260 0.000 1.319 327 F HN -0.239 nan 8.300 nan 0.000 0.495 328 D N -0.241 120.399 120.400 0.401 0.000 2.388 328 D HA 0.178 4.719 4.640 -0.165 0.000 0.254 328 D C -1.235 175.083 176.300 0.031 0.000 1.111 328 D CA -0.313 53.762 54.000 0.125 0.000 0.993 328 D CB 0.814 41.622 40.800 0.013 0.000 1.118 328 D HN 0.284 nan 8.370 nan 0.000 0.502 329 D N 0.944 121.221 120.400 -0.206 0.000 2.225 329 D HA 0.252 4.793 4.640 -0.165 0.000 0.248 329 D C -0.584 175.424 176.300 -0.487 0.000 1.096 329 D CA 0.155 54.052 54.000 -0.171 0.000 0.863 329 D CB 0.756 41.507 40.800 -0.081 0.000 1.156 329 D HN 0.306 nan 8.370 nan 0.000 0.450 330 Y N -0.037 120.307 120.300 0.074 0.000 2.605 330 Y HA 0.254 4.704 4.550 -0.166 0.000 0.343 330 Y C 0.434 176.357 175.900 0.039 0.000 1.036 330 Y CA -1.213 56.922 58.100 0.058 0.000 1.065 330 Y CB 1.264 39.760 38.460 0.059 0.000 1.288 330 Y HN 0.089 nan 8.280 nan 0.000 0.481 331 E N 1.834 122.148 120.200 0.190 0.000 2.289 331 E HA 0.152 4.403 4.350 -0.165 0.000 0.278 331 E C -0.880 175.780 176.600 0.100 0.000 1.032 331 E CA -0.360 56.105 56.400 0.108 0.000 0.854 331 E CB 0.506 30.250 29.700 0.074 0.000 1.046 331 E HN 0.332 nan 8.360 nan 0.000 0.409 332 E N 3.031 123.276 120.200 0.074 0.000 2.373 332 E HA 0.179 4.430 4.350 -0.165 0.000 0.267 332 E C -0.404 176.217 176.600 0.034 0.000 1.032 332 E CA 0.060 56.492 56.400 0.053 0.000 0.889 332 E CB 0.701 30.429 29.700 0.047 0.000 0.984 332 E HN 0.354 nan 8.360 nan 0.000 0.425 333 E N 1.582 121.794 120.200 0.021 0.000 2.275 333 E HA 0.083 4.334 4.350 -0.165 0.000 0.270 333 E C -0.202 176.403 176.600 0.008 0.000 0.882 333 E CA -0.582 55.824 56.400 0.009 0.000 0.758 333 E CB 1.820 31.518 29.700 -0.004 0.000 1.195 333 E HN 0.507 nan 8.360 nan 0.000 0.419 334 E N 3.866 124.071 120.200 0.010 0.000 2.467 334 E HA -0.035 4.215 4.350 -0.165 0.000 0.264 334 E C -0.588 176.020 176.600 0.012 0.000 1.020 334 E CA 0.228 56.636 56.400 0.014 0.000 0.945 334 E CB 0.571 30.278 29.700 0.013 0.000 0.942 334 E HN 0.456 nan 8.360 nan 0.000 0.449 335 I N 3.033 123.619 120.570 0.026 0.000 2.291 335 I HA 0.228 4.299 4.170 -0.165 0.000 0.290 335 I C 0.757 176.897 176.117 0.039 0.000 1.050 335 I CA -0.203 61.119 61.300 0.038 0.000 1.245 335 I CB 0.829 38.879 38.000 0.082 0.000 1.405 335 I HN 0.571 nan 8.210 nan 0.000 0.478 336 R N 5.493 126.005 120.500 0.020 0.000 2.349 336 R HA 0.784 5.024 4.340 -0.165 0.000 0.299 336 R C -0.859 175.456 176.300 0.025 0.000 1.027 336 R CA -0.323 55.787 56.100 0.018 0.000 0.958 336 R CB 1.283 31.584 30.300 0.002 0.000 1.047 336 R HN 0.454 nan 8.270 nan 0.000 0.468 340 N N 2.761 121.473 118.700 0.020 0.000 2.321 340 N HA 0.320 4.960 4.740 -0.165 0.000 0.299 340 N C -0.831 174.694 175.510 0.024 0.000 1.048 340 N CA -0.518 52.545 53.050 0.021 0.000 0.836 340 N CB 2.471 40.968 38.487 0.017 0.000 1.269 340 N HN 0.248 nan 8.380 nan 0.000 0.486 341 E N 1.805 122.022 120.200 0.030 0.000 2.324 341 E HA 0.029 4.280 4.350 -0.165 0.000 0.271 341 E C -0.752 175.869 176.600 0.036 0.000 1.028 341 E CA -0.172 56.250 56.400 0.036 0.000 0.890 341 E CB 0.452 30.178 29.700 0.045 0.000 1.004 341 E HN 0.158 nan 8.360 nan 0.000 0.431 342 K N 3.097 123.519 120.400 0.035 0.000 2.182 342 K HA 0.240 4.461 4.320 -0.165 0.000 0.262 342 K C -0.179 176.475 176.600 0.091 0.000 0.957 342 K CA -0.700 55.613 56.287 0.044 0.000 0.842 342 K CB 1.334 33.844 32.500 0.018 0.000 1.099 342 K HN 0.732 nan 8.250 nan 0.000 0.438 343 C N 1.956 121.323 119.300 0.113 0.000 4.235 343 C HA -0.137 4.223 4.460 -0.165 0.000 0.301 343 C C 1.912 177.027 174.990 0.209 0.000 1.409 343 C CA 0.596 59.723 59.018 0.183 0.000 2.024 343 C CB -2.443 25.528 27.740 0.385 0.000 1.286 343 C HN 1.065 nan 8.230 nan 0.000 0.746 344 G N 0.556 109.430 108.800 0.123 0.000 2.453 344 G HA2 -0.204 3.657 3.960 -0.165 0.000 0.215 344 G HA3 -0.204 3.657 3.960 -0.165 0.000 0.215 344 G C 1.482 176.435 174.900 0.088 0.000 1.201 344 G CA 1.207 46.376 45.100 0.114 0.000 0.784 344 G HN 0.691 nan 8.290 nan 0.000 0.545 345 K N 0.130 120.554 120.400 0.040 0.000 2.063 345 K HA -0.120 4.101 4.320 -0.165 0.000 0.208 345 K C 2.538 179.107 176.600 -0.051 0.000 1.048 345 K CA 1.555 57.843 56.287 0.002 0.000 0.928 345 K CB -0.089 32.404 32.500 -0.011 0.000 0.713 345 K HN 0.249 nan 8.250 nan 0.000 0.442 346 E N -0.584 119.545 120.200 -0.118 0.000 2.150 346 E HA -0.117 4.133 4.350 -0.165 0.000 0.193 346 E C 0.596 176.854 176.600 -0.569 0.000 0.985 346 E CA 1.052 57.230 56.400 -0.370 0.000 0.814 346 E CB 0.103 29.479 29.700 -0.541 0.000 0.752 346 E HN 0.219 nan 8.360 nan 0.000 0.466 347 F N -0.418 119.551 119.950 0.031 0.000 2.791 347 F HA 0.194 4.621 4.527 -0.166 0.000 0.308 347 F C 1.601 177.459 175.800 0.097 0.000 1.138 347 F CA -0.200 57.839 58.000 0.065 0.000 1.294 347 F CB 0.128 39.136 39.000 0.013 0.000 0.975 347 F HN -0.073 nan 8.300 nan 0.000 0.512 348 S N -0.472 115.316 115.700 0.147 0.000 2.400 348 S HA -0.244 4.127 4.470 -0.165 0.000 0.232 348 S C 1.590 176.269 174.600 0.131 0.000 1.025 348 S CA 1.555 59.830 58.200 0.124 0.000 0.993 348 S CB -0.362 62.873 63.200 0.058 0.000 0.808 348 S HN 0.550 nan 8.310 nan 0.000 0.478 349 E N -0.062 120.207 120.200 0.115 0.000 2.427 349 E HA 0.178 4.429 4.350 -0.165 0.000 0.196 349 E C 0.368 177.032 176.600 0.107 0.000 1.028 349 E CA -0.148 56.295 56.400 0.072 0.000 0.864 349 E CB -0.041 29.665 29.700 0.010 0.000 0.813 349 E HN 0.602 nan 8.360 nan 0.000 0.514 350 F N 0.000 120.005 119.950 0.092 0.000 2.286 350 F HA 0.000 4.428 4.527 -0.166 0.000 0.279 350 F CA 0.000 58.054 58.000 0.091 0.000 1.383 350 F CB 0.000 39.079 39.000 0.132 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574