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 2qur_1_A DATA FIRST_RESID 11 DATA SEQUENCE EQESVKEFLA KAKEDFLKKW ETPSQNTAQL DQFDRIKTLG TGSFGRVMLV DATA SEQUENCE KHKESGNHYA MKILDKQKVV KLKQIEHTLN EKRILQAVNF PFLVKLEFSF DATA SEQUENCE KDNSNLYMVM EYVAGGEMFS HLRRIGRFSE PHARFYAAQI VLTFEYLHSL DATA SEQUENCE DLIYRDLKPE NLLIDQQGYI QVTDFGFAKR VKGRTWXLCG TPEYLAPEII DATA SEQUENCE LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI VSGKVRFPSH DATA SEQUENCE FSSDLKDLLR NLLQVDLTKR FGNLPNGVND IKNHKWFATT DWIAIYQRKV DATA SEQUENCE EAPFIPKFKG PGDTSNADDY EEEEIRVXIN EKCGKEFTEF 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 0.000 176.611 176.600 0.018 0.000 1.382 11 E CA 0.000 56.410 56.400 0.017 0.000 0.976 11 E CB 0.000 29.709 29.700 0.016 0.000 0.812 12 Q N 0.311 120.118 119.800 0.013 0.000 2.482 12 Q HA 0.455 4.783 4.340 -0.020 0.000 0.209 12 Q C 1.927 177.936 176.000 0.015 0.000 0.961 12 Q CA 2.145 57.952 55.803 0.008 0.000 0.945 12 Q CB -0.941 27.794 28.738 -0.004 0.000 1.012 12 Q HN 1.209 nan 8.270 nan 0.000 0.515 13 E N -0.161 120.052 120.200 0.022 0.000 2.435 13 E HA 0.025 4.362 4.350 -0.020 0.000 0.195 13 E C 2.190 178.819 176.600 0.048 0.000 1.029 13 E CA 0.973 57.392 56.400 0.031 0.000 0.865 13 E CB -0.478 29.238 29.700 0.027 0.000 0.833 13 E HN 0.697 nan 8.360 nan 0.000 0.510 14 S N -0.020 115.707 115.700 0.044 0.000 2.343 14 S HA -0.058 4.400 4.470 -0.020 0.000 0.219 14 S C 2.544 177.198 174.600 0.091 0.000 1.033 14 S CA 1.592 59.826 58.200 0.056 0.000 1.014 14 S CB -0.551 62.664 63.200 0.026 0.000 0.915 14 S HN 0.845 nan 8.310 nan 0.000 0.435 15 V N 1.653 121.602 119.914 0.059 0.000 2.490 15 V HA -0.101 4.007 4.120 -0.020 0.000 0.250 15 V C 2.415 178.586 176.094 0.130 0.000 1.061 15 V CA 2.551 64.908 62.300 0.094 0.000 1.064 15 V CB -1.604 30.234 31.823 0.026 0.000 0.670 15 V HN 0.518 nan 8.190 nan 0.000 0.461 16 K N 0.193 120.640 120.400 0.079 0.000 2.103 16 K HA 0.110 4.418 4.320 -0.020 0.000 0.204 16 K C 2.028 178.673 176.600 0.075 0.000 1.052 16 K CA 1.835 58.159 56.287 0.061 0.000 0.945 16 K CB -1.030 31.491 32.500 0.035 0.000 0.722 16 K HN 0.959 nan 8.250 nan 0.000 0.443 17 E N -0.505 119.753 120.200 0.097 0.000 2.489 17 E HA 0.278 4.616 4.350 -0.020 0.000 0.193 17 E C 1.503 178.192 176.600 0.149 0.000 1.057 17 E CA 0.561 57.019 56.400 0.096 0.000 0.866 17 E CB -0.606 29.145 29.700 0.085 0.000 0.916 17 E HN 0.648 nan 8.360 nan 0.000 0.500 18 F N 0.621 120.582 119.950 0.018 0.000 2.220 18 F HA 0.175 4.691 4.527 -0.019 0.000 0.290 18 F C 1.987 177.816 175.800 0.047 0.000 1.080 18 F CA 0.797 58.812 58.000 0.025 0.000 1.318 18 F CB -0.106 38.889 39.000 -0.009 0.000 1.063 18 F HN 0.132 nan 8.300 nan 0.000 0.498 19 L N 0.379 121.568 121.223 -0.057 0.000 2.042 19 L HA -0.199 4.129 4.340 -0.020 0.000 0.210 19 L C 2.810 179.599 176.870 -0.136 0.000 1.076 19 L CA 1.245 56.000 54.840 -0.142 0.000 0.749 19 L CB -1.609 40.443 42.059 -0.013 0.000 0.893 19 L HN 0.241 nan 8.230 nan 0.000 0.432 20 A N 0.237 123.019 122.820 -0.063 0.000 1.869 20 A HA -0.281 4.027 4.320 -0.020 0.000 0.218 20 A C 2.451 180.001 177.584 -0.056 0.000 1.203 20 A CA 2.121 54.135 52.037 -0.038 0.000 0.638 20 A CB -0.619 18.378 19.000 -0.005 0.000 0.831 20 A HN 0.221 nan 8.150 nan 0.000 0.450 21 K N -0.161 120.194 120.400 -0.075 0.000 2.074 21 K HA -0.153 4.155 4.320 -0.020 0.000 0.209 21 K C 2.138 178.676 176.600 -0.103 0.000 1.048 21 K CA 1.736 57.981 56.287 -0.070 0.000 0.926 21 K CB -0.600 31.868 32.500 -0.053 0.000 0.713 21 K HN 0.439 nan 8.250 nan 0.000 0.444 22 A N 0.870 123.555 122.820 -0.224 0.000 1.929 22 A HA -0.093 4.215 4.320 -0.020 0.000 0.216 22 A C 2.093 179.686 177.584 0.015 0.000 1.176 22 A CA 1.255 53.209 52.037 -0.138 0.000 0.628 22 A CB -0.223 18.625 19.000 -0.254 0.000 0.816 22 A HN 0.282 nan 8.150 nan 0.000 0.444 23 K N -0.437 119.949 120.400 -0.023 0.000 2.097 23 K HA -0.169 4.139 4.320 -0.020 0.000 0.205 23 K C 2.107 178.772 176.600 0.109 0.000 1.050 23 K CA 1.448 57.763 56.287 0.047 0.000 0.938 23 K CB -0.102 32.390 32.500 -0.015 0.000 0.718 23 K HN 0.715 nan 8.250 nan 0.000 0.442 24 E N 1.178 121.408 120.200 0.050 0.000 2.051 24 E HA -0.223 4.115 4.350 -0.020 0.000 0.192 24 E C 1.194 177.828 176.600 0.057 0.000 0.991 24 E CA 1.674 58.102 56.400 0.046 0.000 0.799 24 E CB 0.115 29.829 29.700 0.023 0.000 0.748 24 E HN 0.194 nan 8.360 nan 0.000 0.449 25 D N 0.173 120.612 120.400 0.065 0.000 2.097 25 D HA -0.168 4.460 4.640 -0.020 0.000 0.195 25 D C 1.649 178.015 176.300 0.110 0.000 0.989 25 D CA 0.962 55.007 54.000 0.075 0.000 0.827 25 D CB -0.595 40.251 40.800 0.076 0.000 0.966 25 D HN 0.235 nan 8.370 nan 0.000 0.456 26 F N 1.543 121.510 119.950 0.029 0.000 2.014 26 F HA -0.152 4.363 4.527 -0.020 0.000 0.295 26 F C 2.243 178.091 175.800 0.080 0.000 1.145 26 F CA 1.233 59.260 58.000 0.046 0.000 1.178 26 F CB -0.742 38.243 39.000 -0.026 0.000 0.972 26 F HN -0.132 nan 8.300 nan 0.000 0.476 27 L N 0.659 121.835 121.223 -0.078 0.000 2.030 27 L HA -0.411 3.917 4.340 -0.020 0.000 0.222 27 L C 2.876 179.697 176.870 -0.083 0.000 1.082 27 L CA 2.623 57.397 54.840 -0.109 0.000 0.785 27 L CB -1.350 40.745 42.059 0.059 0.000 0.895 27 L HN 0.410 nan 8.230 nan 0.000 0.439 28 K N 0.398 120.770 120.400 -0.046 0.000 2.113 28 K HA -0.235 4.073 4.320 -0.020 0.000 0.208 28 K C 1.942 178.500 176.600 -0.070 0.000 1.047 28 K CA 2.060 58.326 56.287 -0.035 0.000 0.928 28 K CB -0.691 31.800 32.500 -0.014 0.000 0.716 28 K HN 0.519 nan 8.250 nan 0.000 0.446 29 K N -1.271 119.061 120.400 -0.114 0.000 2.186 29 K HA -0.022 4.286 4.320 -0.020 0.000 0.202 29 K C 2.093 178.598 176.600 -0.159 0.000 1.052 29 K CA 0.786 57.001 56.287 -0.120 0.000 0.965 29 K CB -0.042 32.402 32.500 -0.093 0.000 0.746 29 K HN 0.679 nan 8.250 nan 0.000 0.457 30 W N 2.660 123.668 121.300 -0.487 0.000 2.467 30 W HA -0.071 4.577 4.660 -0.020 0.000 0.275 30 W C 0.620 177.001 176.519 -0.230 0.000 1.239 30 W CA 1.064 58.136 57.345 -0.455 0.000 1.266 30 W CB 0.300 29.286 29.460 -0.791 0.000 1.112 30 W HN 0.013 nan 8.180 nan 0.000 0.576 31 E N -0.142 119.957 120.200 -0.168 0.000 2.447 31 E HA 0.033 4.371 4.350 -0.020 0.000 0.195 31 E C 0.133 176.624 176.600 -0.182 0.000 1.028 31 E CA 0.706 56.994 56.400 -0.186 0.000 0.876 31 E CB 0.295 29.982 29.700 -0.023 0.000 0.885 31 E HN 0.013 nan 8.360 nan 0.000 0.500 32 T N 2.554 117.010 114.554 -0.163 0.000 3.583 32 T HA 0.260 4.598 4.350 -0.020 0.000 0.266 32 T C -2.662 171.961 174.700 -0.128 0.000 1.296 32 T CA -1.159 60.865 62.100 -0.125 0.000 1.668 32 T CB 1.397 70.219 68.868 -0.077 0.000 0.832 32 T HN -0.124 nan 8.240 nan 0.000 0.649 33 P HA 0.071 nan 4.420 nan 0.000 0.266 33 P C 0.230 177.470 177.300 -0.100 0.000 1.186 33 P CA 0.176 63.183 63.100 -0.156 0.000 0.767 33 P CB 0.516 32.095 31.700 -0.202 0.000 0.820 34 S N 1.458 117.108 115.700 -0.084 0.000 2.632 34 S HA 0.332 4.790 4.470 -0.020 0.000 0.267 34 S C -0.561 174.013 174.600 -0.042 0.000 1.276 34 S CA -0.187 57.985 58.200 -0.047 0.000 0.998 34 S CB 0.150 63.328 63.200 -0.037 0.000 0.953 34 S HN 0.532 nan 8.310 nan 0.000 0.547 35 Q N 1.550 121.354 119.800 0.007 0.000 2.438 35 Q HA 0.250 4.578 4.340 -0.020 0.000 0.272 35 Q C -1.145 174.922 176.000 0.112 0.000 0.994 35 Q CA -0.547 55.280 55.803 0.039 0.000 0.887 35 Q CB 0.856 29.607 28.738 0.022 0.000 1.432 35 Q HN 0.908 nan 8.270 nan 0.000 0.392 36 N N 1.474 120.293 118.700 0.198 0.000 2.637 36 N HA -0.210 4.518 4.740 -0.020 0.000 0.287 36 N C -0.555 175.070 175.510 0.192 0.000 1.130 36 N CA 1.508 54.715 53.050 0.262 0.000 0.764 36 N CB -0.409 38.198 38.487 0.200 0.000 0.935 36 N HN 0.660 nan 8.380 nan 0.000 0.558 37 T N -0.167 114.536 114.554 0.249 0.000 3.215 37 T HA 0.700 5.038 4.350 -0.020 0.000 0.271 37 T C 0.342 175.125 174.700 0.140 0.000 1.012 37 T CA 0.179 62.395 62.100 0.194 0.000 0.899 37 T CB 0.188 69.187 68.868 0.218 0.000 1.089 37 T HN 0.959 nan 8.240 nan 0.000 0.552 38 A N 0.807 123.572 122.820 -0.091 0.000 2.452 38 A HA 0.635 4.943 4.320 -0.020 0.000 0.294 38 A C -1.989 174.945 177.584 -1.084 0.000 1.010 38 A CA -1.226 50.516 52.037 -0.491 0.000 0.613 38 A CB 0.751 19.425 19.000 -0.542 0.000 1.363 38 A HN 0.371 nan 8.150 nan 0.000 0.463 39 Q N -0.253 118.908 119.800 -1.064 0.000 2.451 39 Q HA 0.548 4.876 4.340 -0.020 0.000 0.281 39 Q C 0.594 176.154 176.000 -0.735 0.000 1.099 39 Q CA -0.941 54.241 55.803 -1.035 0.000 0.806 39 Q CB 1.948 30.398 28.738 -0.481 0.000 1.419 39 Q HN 0.971 nan 8.270 nan 0.000 0.427 40 L N 2.253 123.239 121.223 -0.394 0.000 1.971 40 L HA -0.258 4.069 4.340 -0.020 0.000 0.215 40 L C 1.813 178.671 176.870 -0.020 0.000 1.072 40 L CA 2.840 57.654 54.840 -0.045 0.000 0.758 40 L CB -0.673 41.323 42.059 -0.104 0.000 0.889 40 L HN 0.959 nan 8.230 nan 0.000 0.433 41 D N -0.513 119.818 120.400 -0.116 0.000 2.271 41 D HA -0.258 4.370 4.640 -0.020 0.000 0.207 41 D C 1.834 178.018 176.300 -0.194 0.000 0.983 41 D CA 1.663 55.593 54.000 -0.116 0.000 0.878 41 D CB -0.636 40.091 40.800 -0.121 0.000 0.920 41 D HN 0.640 nan 8.370 nan 0.000 0.479 42 Q N -0.442 119.146 119.800 -0.354 0.000 2.431 42 Q HA 0.280 4.608 4.340 -0.020 0.000 0.210 42 Q C 0.015 175.573 176.000 -0.737 0.000 0.958 42 Q CA 0.305 55.766 55.803 -0.570 0.000 0.957 42 Q CB -0.840 27.462 28.738 -0.725 0.000 1.007 42 Q HN 0.354 nan 8.270 nan 0.000 0.511 43 F N -0.782 119.101 119.950 -0.111 0.000 2.613 43 F HA 0.533 5.048 4.527 -0.020 0.000 0.314 43 F C -0.793 174.986 175.800 -0.035 0.000 1.075 43 F CA -1.959 56.016 58.000 -0.042 0.000 0.945 43 F CB 2.516 41.528 39.000 0.019 0.000 1.310 43 F HN -0.016 nan 8.300 nan 0.000 0.467 44 D N 1.512 122.041 120.400 0.214 0.000 2.471 44 D HA 0.216 4.844 4.640 -0.020 0.000 0.245 44 D C -0.433 175.926 176.300 0.098 0.000 1.116 44 D CA -0.604 53.459 54.000 0.104 0.000 0.853 44 D CB 1.592 42.418 40.800 0.044 0.000 1.123 44 D HN 0.533 nan 8.370 nan 0.000 0.540 45 R N 1.883 122.433 120.500 0.083 0.000 2.522 45 R HA 0.150 4.478 4.340 -0.020 0.000 0.284 45 R C 0.279 176.611 176.300 0.053 0.000 1.032 45 R CA -0.208 55.931 56.100 0.065 0.000 1.049 45 R CB 1.008 31.345 30.300 0.062 0.000 0.956 45 R HN 0.277 nan 8.270 nan 0.000 0.422 46 I N 0.638 121.236 120.570 0.048 0.000 3.039 46 I HA 0.167 4.325 4.170 -0.020 0.000 0.270 46 I C 0.928 177.072 176.117 0.045 0.000 1.150 46 I CA 1.172 62.498 61.300 0.045 0.000 1.448 46 I CB -0.867 37.160 38.000 0.044 0.000 1.197 46 I HN 0.867 nan 8.210 nan 0.000 0.450 47 K N 0.150 120.579 120.400 0.048 0.000 2.658 47 K HA 0.608 4.916 4.320 -0.020 0.000 0.293 47 K C -0.710 175.931 176.600 0.069 0.000 1.026 47 K CA -0.569 55.758 56.287 0.066 0.000 0.871 47 K CB 0.292 32.837 32.500 0.076 0.000 1.524 47 K HN -0.061 nan 8.250 nan 0.000 0.400 48 T N 2.512 117.122 114.554 0.094 0.000 2.801 48 T HA 0.380 4.717 4.350 -0.020 0.000 0.306 48 T C 1.097 175.849 174.700 0.086 0.000 1.020 48 T CA -0.453 61.675 62.100 0.047 0.000 0.948 48 T CB 0.014 68.892 68.868 0.017 0.000 0.962 48 T HN 0.471 nan 8.240 nan 0.000 0.465 49 L N 1.894 123.149 121.223 0.053 0.000 2.478 49 L HA 0.360 4.687 4.340 -0.020 0.000 0.223 49 L C 1.363 178.235 176.870 0.003 0.000 1.140 49 L CA -0.018 54.901 54.840 0.132 0.000 0.842 49 L CB -0.225 41.924 42.059 0.151 0.000 0.953 49 L HN 0.722 nan 8.230 nan 0.000 0.452 50 G N -1.399 107.168 108.800 -0.388 0.000 2.523 50 G HA2 0.429 4.377 3.960 -0.020 0.000 0.291 50 G HA3 0.429 4.377 3.960 -0.020 0.000 0.291 50 G C -1.554 172.961 174.900 -0.643 0.000 1.450 50 G CA -0.247 44.471 45.100 -0.635 0.000 0.790 50 G HN -0.276 nan 8.290 nan 0.000 0.496 51 T N -0.895 113.357 114.554 -0.502 0.000 3.293 51 T HA 0.679 5.017 4.350 -0.020 0.000 0.320 51 T C 0.272 174.914 174.700 -0.096 0.000 0.995 51 T CA 0.642 62.582 62.100 -0.265 0.000 1.041 51 T CB 0.670 69.385 68.868 -0.256 0.000 1.058 51 T HN 1.539 nan 8.240 nan 0.000 0.453 52 G N 1.418 110.201 108.800 -0.028 0.000 2.887 52 G HA2 0.516 4.464 3.960 -0.020 0.000 0.277 52 G HA3 0.516 4.464 3.960 -0.020 0.000 0.277 52 G C 1.246 176.209 174.900 0.105 0.000 1.346 52 G CA -0.022 45.114 45.100 0.059 0.000 1.058 52 G HN 0.936 nan 8.290 nan 0.000 0.535 53 S N -1.200 114.586 115.700 0.144 0.000 2.419 53 S HA -0.067 4.391 4.470 -0.020 0.000 0.233 53 S C 1.437 176.170 174.600 0.222 0.000 1.016 53 S CA 1.883 60.157 58.200 0.123 0.000 0.974 53 S CB -0.435 62.792 63.200 0.045 0.000 0.786 53 S HN 1.041 nan 8.310 nan 0.000 0.492 54 F N -1.144 118.797 119.950 -0.016 0.000 2.953 54 F HA 0.541 5.056 4.527 -0.020 0.000 0.382 54 F C 0.994 176.758 175.800 -0.061 0.000 0.965 54 F CA -0.689 57.291 58.000 -0.033 0.000 1.081 54 F CB -0.331 38.662 39.000 -0.011 0.000 1.132 54 F HN 0.208 nan 8.300 nan 0.000 0.567 55 G N 1.834 110.704 108.800 0.116 0.000 2.466 55 G HA2 0.401 4.349 3.960 -0.020 0.000 0.279 55 G HA3 0.401 4.349 3.960 -0.020 0.000 0.279 55 G C -0.988 173.809 174.900 -0.172 0.000 1.410 55 G CA 0.095 45.074 45.100 -0.202 0.000 1.065 55 G HN 0.581 nan 8.290 nan 0.000 0.547 56 R N -3.181 117.224 120.500 -0.159 0.000 7.668 56 R HA 0.136 4.464 4.340 -0.020 0.000 0.247 56 R C -2.199 174.025 176.300 -0.126 0.000 0.843 56 R CA -0.200 55.809 56.100 -0.151 0.000 1.897 56 R CB -0.359 29.849 30.300 -0.154 0.000 1.140 56 R HN 0.679 nan 8.270 nan 0.000 0.926 57 V N 6.038 125.892 119.914 -0.101 0.000 2.447 57 V HA 0.521 4.629 4.120 -0.020 0.000 0.292 57 V C -0.166 175.920 176.094 -0.013 0.000 1.021 57 V CA -0.382 61.895 62.300 -0.038 0.000 0.850 57 V CB 1.699 33.525 31.823 0.004 0.000 1.005 57 V HN 0.776 nan 8.190 nan 0.000 0.426 58 M N 5.283 124.886 119.600 0.005 0.000 2.047 58 M HA 0.481 4.948 4.480 -0.020 0.000 0.342 58 M C -0.594 175.729 176.300 0.040 0.000 1.058 58 M CA -0.986 54.328 55.300 0.023 0.000 0.991 58 M CB 1.289 33.902 32.600 0.022 0.000 1.474 58 M HN 0.651 nan 8.290 nan 0.000 0.419 59 L N 7.180 128.430 121.223 0.045 0.000 2.601 59 L HA 0.250 4.578 4.340 -0.020 0.000 0.277 59 L C -0.750 176.126 176.870 0.010 0.000 1.219 59 L CA 0.508 55.351 54.840 0.006 0.000 0.915 59 L CB 0.301 42.318 42.059 -0.071 0.000 1.160 59 L HN 0.520 nan 8.230 nan 0.000 0.494 60 V N 0.967 120.892 119.914 0.017 0.000 3.141 60 V HA 0.986 5.094 4.120 -0.020 0.000 0.312 60 V C -0.342 175.785 176.094 0.055 0.000 1.157 60 V CA -0.493 61.831 62.300 0.040 0.000 1.041 60 V CB 1.202 33.021 31.823 -0.006 0.000 1.071 60 V HN 0.933 nan 8.190 nan 0.000 0.441 61 K N 0.156 120.594 120.400 0.063 0.000 2.413 61 K HA 0.617 4.925 4.320 -0.020 0.000 0.257 61 K C -0.666 176.084 176.600 0.250 0.000 0.946 61 K CA -0.813 55.431 56.287 -0.071 0.000 0.823 61 K CB 0.987 33.343 32.500 -0.241 0.000 1.109 61 K HN 1.361 nan 8.250 nan 0.000 0.427 62 H N 1.601 120.847 119.070 0.294 0.000 2.929 62 H HA 0.137 4.680 4.556 -0.020 0.000 0.317 62 H C 1.385 176.744 175.328 0.052 0.000 1.031 62 H CA 0.667 56.952 56.048 0.394 0.000 1.466 62 H CB 1.286 31.383 29.762 0.557 0.000 1.482 62 H HN 0.840 nan 8.280 nan 0.000 0.561 63 K N 2.797 122.888 120.400 -0.516 0.000 1.973 63 K HA -0.133 4.175 4.320 -0.020 0.000 0.212 63 K C 1.505 177.818 176.600 -0.479 0.000 1.047 63 K CA 1.512 57.539 56.287 -0.434 0.000 0.937 63 K CB 0.125 32.392 32.500 -0.389 0.000 0.721 63 K HN 0.650 nan 8.250 nan 0.000 0.440 64 E N 0.026 119.800 120.200 -0.710 0.000 2.455 64 E HA -0.125 4.212 4.350 -0.020 0.000 0.202 64 E C 1.322 177.820 176.600 -0.171 0.000 1.045 64 E CA 1.306 57.480 56.400 -0.377 0.000 0.872 64 E CB 0.221 29.757 29.700 -0.274 0.000 0.792 64 E HN 0.432 nan 8.360 nan 0.000 0.542 65 S N -3.059 112.568 115.700 -0.122 0.000 2.733 65 S HA 0.282 4.740 4.470 -0.020 0.000 0.270 65 S C 1.377 176.018 174.600 0.069 0.000 1.062 65 S CA 0.535 58.792 58.200 0.095 0.000 1.256 65 S CB 0.795 64.200 63.200 0.341 0.000 1.187 65 S HN 0.177 nan 8.310 nan 0.000 0.666 66 G N 2.060 110.861 108.800 0.002 0.000 2.148 66 G HA2 -0.237 3.711 3.960 -0.020 0.000 0.254 66 G HA3 -0.237 3.711 3.960 -0.020 0.000 0.254 66 G C -0.241 174.618 174.900 -0.069 0.000 0.981 66 G CA 0.123 45.194 45.100 -0.049 0.000 0.670 66 G HN 0.545 nan 8.290 nan 0.000 0.528 67 N N 0.749 119.473 118.700 0.039 0.000 2.518 67 N HA 0.331 5.059 4.740 -0.020 0.000 0.283 67 N C -0.106 175.236 175.510 -0.280 0.000 1.119 67 N CA -0.052 52.965 53.050 -0.055 0.000 0.983 67 N CB 0.392 38.894 38.487 0.026 0.000 1.139 67 N HN 0.380 nan 8.380 nan 0.000 0.465 68 H N 1.970 120.856 119.070 -0.307 0.000 2.473 68 H HA 0.289 4.833 4.556 -0.020 0.000 0.327 68 H C -0.618 174.415 175.328 -0.491 0.000 1.105 68 H CA 0.017 55.897 56.048 -0.280 0.000 1.280 68 H CB 0.896 30.515 29.762 -0.237 0.000 1.450 68 H HN 0.460 nan 8.280 nan 0.000 0.492 69 Y N -0.365 120.050 120.300 0.193 0.000 2.576 69 Y HA 0.425 4.963 4.550 -0.020 0.000 0.346 69 Y C -0.103 175.880 175.900 0.139 0.000 1.018 69 Y CA -1.137 57.076 58.100 0.188 0.000 1.050 69 Y CB 1.678 40.218 38.460 0.132 0.000 1.280 69 Y HN 0.680 nan 8.280 nan 0.000 0.474 70 A N 3.267 126.310 122.820 0.371 0.000 2.341 70 A HA 0.510 4.818 4.320 -0.020 0.000 0.326 70 A C -0.493 177.193 177.584 0.170 0.000 1.402 70 A CA -0.563 51.642 52.037 0.281 0.000 0.957 70 A CB -0.256 18.942 19.000 0.331 0.000 1.151 70 A HN 0.811 nan 8.150 nan 0.000 0.533 71 M N 3.374 123.026 119.600 0.087 0.000 2.120 71 M HA 0.486 4.954 4.480 -0.020 0.000 0.354 71 M C 0.211 176.520 176.300 0.015 0.000 1.287 71 M CA -0.183 55.133 55.300 0.027 0.000 1.103 71 M CB 0.464 33.040 32.600 -0.039 0.000 1.623 71 M HN 0.560 nan 8.290 nan 0.000 0.471 72 K N 6.580 126.975 120.400 -0.009 0.000 2.211 72 K HA 0.596 4.904 4.320 -0.020 0.000 0.275 72 K C -1.091 175.407 176.600 -0.171 0.000 1.024 72 K CA -0.343 55.899 56.287 -0.074 0.000 0.887 72 K CB 0.317 32.780 32.500 -0.063 0.000 1.084 72 K HN 0.850 nan 8.250 nan 0.000 0.463 73 I N 3.715 124.147 120.570 -0.230 0.000 2.382 73 I HA 0.324 4.482 4.170 -0.020 0.000 0.285 73 I C -0.467 175.384 176.117 -0.444 0.000 1.007 73 I CA -0.811 60.252 61.300 -0.396 0.000 1.142 73 I CB 1.357 39.196 38.000 -0.268 0.000 1.289 73 I HN 0.485 nan 8.210 nan 0.000 0.453 74 L N 5.186 126.065 121.223 -0.574 0.000 2.280 74 L HA 0.355 4.683 4.340 -0.020 0.000 0.287 74 L C -0.032 176.544 176.870 -0.489 0.000 1.023 74 L CA -0.687 53.824 54.840 -0.549 0.000 0.819 74 L CB 1.395 43.084 42.059 -0.617 0.000 1.212 74 L HN 0.538 nan 8.230 nan 0.000 0.420 75 D N 3.605 123.811 120.400 -0.323 0.000 2.434 75 D HA -0.012 4.616 4.640 -0.020 0.000 0.252 75 D C 0.992 177.155 176.300 -0.228 0.000 1.185 75 D CA 0.313 54.174 54.000 -0.232 0.000 0.886 75 D CB 1.116 41.851 40.800 -0.109 0.000 1.148 75 D HN 0.454 nan 8.370 nan 0.000 0.483 76 K N 2.785 123.013 120.400 -0.286 0.000 2.001 76 K HA -0.252 4.056 4.320 -0.020 0.000 0.214 76 K C 1.992 178.561 176.600 -0.052 0.000 1.050 76 K CA 1.622 57.729 56.287 -0.301 0.000 0.934 76 K CB -0.051 32.292 32.500 -0.262 0.000 0.718 76 K HN 0.577 nan 8.250 nan 0.000 0.443 77 Q N 0.807 120.602 119.800 -0.009 0.000 2.181 77 Q HA -0.176 4.152 4.340 -0.020 0.000 0.205 77 Q C 1.999 178.042 176.000 0.072 0.000 0.980 77 Q CA 1.428 57.260 55.803 0.049 0.000 0.862 77 Q CB -0.091 28.663 28.738 0.028 0.000 0.905 77 Q HN 0.281 nan 8.270 nan 0.000 0.429 78 K N 0.238 120.677 120.400 0.066 0.000 1.984 78 K HA -0.101 4.207 4.320 -0.020 0.000 0.209 78 K C 2.193 178.905 176.600 0.186 0.000 1.046 78 K CA 1.348 57.705 56.287 0.115 0.000 0.934 78 K CB -0.361 32.222 32.500 0.140 0.000 0.717 78 K HN 0.004 nan 8.250 nan 0.000 0.438 79 V N 1.768 121.844 119.914 0.270 0.000 2.311 79 V HA -0.298 3.810 4.120 -0.020 0.000 0.256 79 V C 2.394 178.657 176.094 0.280 0.000 1.077 79 V CA 1.859 64.399 62.300 0.400 0.000 1.067 79 V CB -0.549 31.478 31.823 0.341 0.000 0.659 79 V HN 0.120 nan 8.190 nan 0.000 0.451 80 V N -0.129 119.932 119.914 0.245 0.000 2.270 80 V HA -0.231 3.877 4.120 -0.020 0.000 0.245 80 V C 2.896 179.047 176.094 0.095 0.000 1.043 80 V CA 2.590 64.993 62.300 0.171 0.000 1.014 80 V CB -1.211 30.708 31.823 0.160 0.000 0.645 80 V HN 0.655 nan 8.190 nan 0.000 0.447 81 K N 0.066 120.516 120.400 0.083 0.000 2.113 81 K HA -0.092 4.216 4.320 -0.020 0.000 0.208 81 K C 1.820 178.436 176.600 0.027 0.000 1.047 81 K CA 2.043 58.358 56.287 0.047 0.000 0.928 81 K CB -0.993 31.534 32.500 0.045 0.000 0.716 81 K HN 0.573 nan 8.250 nan 0.000 0.446 82 L N -0.146 121.093 121.223 0.027 0.000 2.627 82 L HA 0.160 4.488 4.340 -0.020 0.000 0.232 82 L C 1.597 178.461 176.870 -0.011 0.000 1.150 82 L CA 0.415 55.239 54.840 -0.026 0.000 0.917 82 L CB -0.666 41.316 42.059 -0.129 0.000 1.104 82 L HN 0.540 nan 8.230 nan 0.000 0.445 83 K N 0.252 120.663 120.400 0.019 0.000 3.035 83 K HA -0.228 4.080 4.320 -0.020 0.000 0.262 83 K C 0.749 177.354 176.600 0.008 0.000 1.024 83 K CA 1.402 57.691 56.287 0.003 0.000 0.748 83 K CB -2.632 29.852 32.500 -0.027 0.000 1.247 83 K HN 0.448 nan 8.250 nan 0.000 0.482 84 Q N -0.973 118.885 119.800 0.096 0.000 2.189 84 Q HA 0.366 4.694 4.340 -0.020 0.000 0.221 84 Q C 1.690 177.846 176.000 0.259 0.000 0.848 84 Q CA 0.370 56.289 55.803 0.193 0.000 1.007 84 Q CB -0.150 28.771 28.738 0.305 0.000 1.116 84 Q HN 0.821 nan 8.270 nan 0.000 0.481 85 I N -0.056 120.605 120.570 0.151 0.000 2.090 85 I HA -0.286 3.872 4.170 -0.020 0.000 0.236 85 I C 2.246 178.440 176.117 0.128 0.000 1.064 85 I CA 1.220 62.595 61.300 0.125 0.000 1.324 85 I CB -0.135 37.799 38.000 -0.111 0.000 1.044 85 I HN 0.153 nan 8.210 nan 0.000 0.399 86 E N 0.900 121.118 120.200 0.030 0.000 2.070 86 E HA -0.249 4.089 4.350 -0.020 0.000 0.197 86 E C 2.077 178.821 176.600 0.240 0.000 1.004 86 E CA 1.860 58.303 56.400 0.072 0.000 0.805 86 E CB -0.312 29.382 29.700 -0.009 0.000 0.744 86 E HN 0.553 nan 8.360 nan 0.000 0.451 87 H N -1.569 117.635 119.070 0.224 0.000 2.353 87 H HA -0.056 4.488 4.556 -0.020 0.000 0.300 87 H C 1.971 177.486 175.328 0.312 0.000 1.090 87 H CA 1.389 57.609 56.048 0.287 0.000 1.327 87 H CB 0.022 29.997 29.762 0.356 0.000 1.383 87 H HN 0.145 nan 8.280 nan 0.000 0.508 88 T N 0.887 115.728 114.554 0.478 0.000 2.833 88 T HA -0.108 4.230 4.350 -0.020 0.000 0.269 88 T C 2.034 176.994 174.700 0.434 0.000 1.054 88 T CA 0.875 63.240 62.100 0.441 0.000 1.135 88 T CB -0.115 69.041 68.868 0.480 0.000 0.869 88 T HN 0.217 nan 8.240 nan 0.000 0.466 89 L N 0.466 121.925 121.223 0.393 0.000 2.209 89 L HA 0.071 4.399 4.340 -0.020 0.000 0.207 89 L C 2.328 179.333 176.870 0.226 0.000 1.094 89 L CA 0.870 55.896 54.840 0.310 0.000 0.790 89 L CB -0.486 41.705 42.059 0.220 0.000 0.932 89 L HN 0.296 nan 8.230 nan 0.000 0.447 90 N N -0.214 118.657 118.700 0.285 0.000 2.188 90 N HA -0.221 4.507 4.740 -0.020 0.000 0.184 90 N C 1.756 177.450 175.510 0.306 0.000 1.018 90 N CA 0.860 54.099 53.050 0.315 0.000 0.858 90 N CB 0.084 38.786 38.487 0.359 0.000 0.989 90 N HN 0.346 nan 8.380 nan 0.000 0.426 91 E N 1.311 121.687 120.200 0.294 0.000 2.031 91 E HA -0.220 4.117 4.350 -0.020 0.000 0.193 91 E C 1.943 178.644 176.600 0.167 0.000 0.994 91 E CA 0.997 57.559 56.400 0.269 0.000 0.800 91 E CB 0.178 30.032 29.700 0.257 0.000 0.752 91 E HN 0.055 nan 8.360 nan 0.000 0.447 92 K N 1.264 121.721 120.400 0.094 0.000 2.002 92 K HA -0.183 4.125 4.320 -0.020 0.000 0.209 92 K C 2.194 178.746 176.600 -0.079 0.000 1.048 92 K CA 1.520 57.742 56.287 -0.109 0.000 0.930 92 K CB -0.424 31.774 32.500 -0.503 0.000 0.714 92 K HN 0.041 nan 8.250 nan 0.000 0.438 93 R N 0.237 120.724 120.500 -0.021 0.000 2.091 93 R HA -0.056 4.272 4.340 -0.020 0.000 0.238 93 R C 2.451 178.889 176.300 0.230 0.000 1.136 93 R CA 1.730 57.832 56.100 0.003 0.000 0.959 93 R CB -0.233 30.017 30.300 -0.084 0.000 0.856 93 R HN 0.216 nan 8.270 nan 0.000 0.437 94 I N 0.239 121.026 120.570 0.362 0.000 2.353 94 I HA -0.221 3.937 4.170 -0.020 0.000 0.248 94 I C 2.039 178.300 176.117 0.239 0.000 1.119 94 I CA 0.384 61.956 61.300 0.453 0.000 1.417 94 I CB -0.180 38.074 38.000 0.423 0.000 1.078 94 I HN 0.178 nan 8.210 nan 0.000 0.421 95 L N 1.186 122.449 121.223 0.067 0.000 2.083 95 L HA -0.223 4.105 4.340 -0.020 0.000 0.209 95 L C 2.473 179.323 176.870 -0.032 0.000 1.083 95 L CA 1.961 56.742 54.840 -0.098 0.000 0.752 95 L CB -0.717 41.277 42.059 -0.109 0.000 0.899 95 L HN 0.410 nan 8.230 nan 0.000 0.433 96 Q N -1.976 117.824 119.800 0.000 0.000 2.451 96 Q HA 0.160 4.488 4.340 -0.020 0.000 0.206 96 Q C 1.567 177.587 176.000 0.033 0.000 0.947 96 Q CA 1.091 56.887 55.803 -0.011 0.000 0.937 96 Q CB -0.407 28.297 28.738 -0.056 0.000 1.025 96 Q HN 0.331 nan 8.270 nan 0.000 0.511 97 A N 0.654 123.545 122.820 0.118 0.000 1.993 97 A HA 0.324 4.632 4.320 -0.020 0.000 0.207 97 A C 0.957 178.763 177.584 0.370 0.000 1.224 97 A CA 0.349 52.478 52.037 0.153 0.000 0.749 97 A CB -0.205 18.789 19.000 -0.010 0.000 0.884 97 A HN 0.348 nan 8.150 nan 0.000 0.467 98 V N -0.623 119.551 119.914 0.433 0.000 3.185 98 V HA 0.507 4.615 4.120 -0.020 0.000 0.305 98 V C -0.414 175.872 176.094 0.320 0.000 1.090 98 V CA -0.420 62.153 62.300 0.456 0.000 1.107 98 V CB 1.062 33.100 31.823 0.358 0.000 1.061 98 V HN 0.446 nan 8.190 nan 0.000 0.480 99 N N 1.499 120.417 118.700 0.364 0.000 2.493 99 N HA 0.500 5.228 4.740 -0.020 0.000 0.279 99 N C -1.971 173.503 175.510 -0.059 0.000 1.082 99 N CA -0.304 52.829 53.050 0.139 0.000 0.963 99 N CB 1.875 40.433 38.487 0.118 0.000 1.627 99 N HN 0.820 nan 8.380 nan 0.000 0.499 100 F N 3.500 123.274 119.950 -0.293 0.000 2.703 100 F HA 0.473 4.987 4.527 -0.021 0.000 0.308 100 F C -1.883 173.743 175.800 -0.291 0.000 1.126 100 F CA -1.450 56.277 58.000 -0.454 0.000 0.959 100 F CB 1.920 40.527 39.000 -0.655 0.000 1.297 100 F HN 0.261 nan 8.300 nan 0.000 0.441 101 P HA -0.042 nan 4.420 nan 0.000 0.219 101 P C 0.541 177.682 177.300 -0.264 0.000 1.146 101 P CA 1.697 64.378 63.100 -0.699 0.000 0.808 101 P CB 0.010 31.000 31.700 -1.183 0.000 0.779 102 F N -1.973 118.017 119.950 0.067 0.000 2.684 102 F HA 0.270 4.785 4.527 -0.020 0.000 0.298 102 F C 0.548 176.468 175.800 0.199 0.000 1.120 102 F CA -0.612 57.483 58.000 0.159 0.000 1.332 102 F CB 0.133 39.265 39.000 0.220 0.000 0.986 102 F HN -0.262 nan 8.300 nan 0.000 0.524 103 L N 1.699 123.091 121.223 0.283 0.000 2.294 103 L HA 0.341 4.669 4.340 -0.020 0.000 0.283 103 L C 0.005 176.964 176.870 0.149 0.000 1.015 103 L CA -0.853 54.134 54.840 0.245 0.000 0.831 103 L CB 1.957 44.161 42.059 0.241 0.000 1.217 103 L HN -0.119 nan 8.230 nan 0.000 0.420 104 V N 4.608 124.614 119.914 0.153 0.000 2.584 104 V HA -0.075 4.033 4.120 -0.020 0.000 0.303 104 V C 0.195 176.322 176.094 0.056 0.000 1.035 104 V CA 0.190 62.554 62.300 0.106 0.000 1.172 104 V CB 0.544 32.439 31.823 0.121 0.000 0.896 104 V HN 0.605 nan 8.190 nan 0.000 0.486 105 K N 6.379 126.810 120.400 0.051 0.000 2.276 105 K HA 0.392 4.700 4.320 -0.020 0.000 0.283 105 K C -0.300 176.308 176.600 0.014 0.000 1.044 105 K CA -0.081 56.218 56.287 0.021 0.000 0.944 105 K CB 1.161 33.672 32.500 0.018 0.000 1.012 105 K HN 0.718 nan 8.250 nan 0.000 0.472 106 L N 3.850 125.058 121.223 -0.025 0.000 2.342 106 L HA 0.082 4.410 4.340 -0.020 0.000 0.285 106 L C 0.735 177.548 176.870 -0.096 0.000 1.095 106 L CA 0.115 54.938 54.840 -0.028 0.000 0.843 106 L CB 0.402 42.438 42.059 -0.038 0.000 1.201 106 L HN 0.611 nan 8.230 nan 0.000 0.445 107 E N 4.551 124.665 120.200 -0.144 0.000 2.028 107 E HA 0.000 4.338 4.350 -0.020 0.000 0.190 107 E C -0.332 175.798 176.600 -0.783 0.000 0.984 107 E CA 1.309 57.421 56.400 -0.480 0.000 0.800 107 E CB 0.013 29.376 29.700 -0.563 0.000 0.758 107 E HN 0.517 nan 8.360 nan 0.000 0.448 108 F N -0.744 119.178 119.950 -0.047 0.000 2.620 108 F HA 0.368 4.883 4.527 -0.020 0.000 0.320 108 F C -0.020 175.878 175.800 0.163 0.000 1.069 108 F CA -0.994 57.051 58.000 0.075 0.000 0.953 108 F CB 1.892 40.990 39.000 0.162 0.000 1.322 108 F HN -0.285 nan 8.300 nan 0.000 0.479 109 S N 0.874 116.865 115.700 0.485 0.000 2.556 109 S HA 0.937 5.395 4.470 -0.020 0.000 0.271 109 S C -1.282 173.683 174.600 0.609 0.000 1.135 109 S CA -0.760 57.663 58.200 0.372 0.000 0.858 109 S CB 2.574 65.850 63.200 0.127 0.000 1.114 109 S HN 1.050 nan 8.310 nan 0.000 0.468 110 F N -1.748 118.449 119.950 0.413 0.000 3.394 110 F HA 0.761 5.276 4.527 -0.020 0.000 0.329 110 F C -1.935 174.101 175.800 0.393 0.000 1.063 110 F CA -1.123 57.082 58.000 0.341 0.000 0.832 110 F CB 0.379 39.491 39.000 0.186 0.000 1.530 110 F HN 0.955 nan 8.300 nan 0.000 0.459 111 K N -0.364 120.300 120.400 0.440 0.000 2.578 111 K HA 0.748 5.056 4.320 -0.020 0.000 0.287 111 K C -2.307 174.475 176.600 0.304 0.000 1.010 111 K CA -0.764 55.678 56.287 0.257 0.000 0.889 111 K CB 2.930 35.434 32.500 0.006 0.000 1.514 111 K HN 0.815 nan 8.250 nan 0.000 0.424 112 D N -0.974 119.573 120.400 0.244 0.000 2.904 112 D HA 0.168 4.795 4.640 -0.020 0.000 0.290 112 D C 0.042 176.399 176.300 0.094 0.000 1.180 112 D CA -0.765 53.344 54.000 0.182 0.000 1.065 112 D CB 0.097 41.027 40.800 0.217 0.000 1.386 112 D HN 0.631 nan 8.370 nan 0.000 0.599 113 N N -1.006 117.740 118.700 0.077 0.000 2.223 113 N HA -0.089 4.639 4.740 -0.020 0.000 0.185 113 N C 0.757 176.277 175.510 0.016 0.000 1.016 113 N CA 1.103 54.180 53.050 0.045 0.000 0.863 113 N CB 0.031 38.544 38.487 0.043 0.000 0.983 113 N HN 0.201 nan 8.380 nan 0.000 0.429 114 S N -0.842 114.864 115.700 0.010 0.000 2.549 114 S HA 0.203 4.661 4.470 -0.020 0.000 0.225 114 S C -0.104 174.410 174.600 -0.143 0.000 1.039 114 S CA -0.403 57.772 58.200 -0.042 0.000 0.942 114 S CB 0.522 63.713 63.200 -0.016 0.000 0.881 114 S HN 0.251 nan 8.310 nan 0.000 0.503 115 N N 0.592 119.184 118.700 -0.180 0.000 2.629 115 N HA 0.579 5.307 4.740 -0.020 0.000 0.279 115 N C -1.479 173.643 175.510 -0.646 0.000 1.344 115 N CA -0.522 52.243 53.050 -0.475 0.000 0.789 115 N CB 1.211 39.295 38.487 -0.671 0.000 1.508 115 N HN 0.012 nan 8.380 nan 0.000 0.516 116 L N 0.877 121.517 121.223 -0.972 0.000 2.365 116 L HA 0.513 4.841 4.340 -0.020 0.000 0.273 116 L C -1.296 174.922 176.870 -1.088 0.000 1.000 116 L CA -0.747 53.447 54.840 -1.078 0.000 0.819 116 L CB 1.161 42.354 42.059 -1.444 0.000 1.284 116 L HN 0.438 nan 8.230 nan 0.000 0.418 117 Y N 2.790 122.718 120.300 -0.621 0.000 2.350 117 Y HA 0.596 5.134 4.550 -0.020 0.000 0.338 117 Y C -0.135 175.568 175.900 -0.329 0.000 0.961 117 Y CA -0.690 57.041 58.100 -0.614 0.000 1.100 117 Y CB 2.018 39.707 38.460 -1.285 0.000 1.179 117 Y HN 0.397 nan 8.280 nan 0.000 0.454 118 M N 4.336 123.910 119.600 -0.043 0.000 2.018 118 M HA 0.341 4.809 4.480 -0.020 0.000 0.311 118 M C -1.235 175.099 176.300 0.056 0.000 0.928 118 M CA -0.752 54.588 55.300 0.065 0.000 0.911 118 M CB 1.313 33.964 32.600 0.085 0.000 1.447 118 M HN 0.328 nan 8.290 nan 0.000 0.407 119 V N 4.360 124.343 119.914 0.115 0.000 2.352 119 V HA 0.167 4.275 4.120 -0.020 0.000 0.253 119 V C 0.296 176.464 176.094 0.122 0.000 1.083 119 V CA -0.132 62.243 62.300 0.125 0.000 0.993 119 V CB 0.086 32.048 31.823 0.232 0.000 1.111 119 V HN 0.789 nan 8.190 nan 0.000 0.490 120 M N 3.260 122.944 119.600 0.140 0.000 2.283 120 M HA 0.330 4.798 4.480 -0.020 0.000 0.314 120 M C 0.351 176.816 176.300 0.275 0.000 1.153 120 M CA -0.013 55.381 55.300 0.157 0.000 1.084 120 M CB 0.740 33.421 32.600 0.134 0.000 1.468 120 M HN 0.678 nan 8.290 nan 0.000 0.474 121 E N 0.629 120.971 120.200 0.237 0.000 2.360 121 E HA -0.002 4.336 4.350 -0.020 0.000 0.269 121 E C -1.634 175.117 176.600 0.251 0.000 1.022 121 E CA -0.152 56.422 56.400 0.290 0.000 0.887 121 E CB 0.543 30.348 29.700 0.175 0.000 0.990 121 E HN 0.539 nan 8.360 nan 0.000 0.426 122 Y N 4.514 124.899 120.300 0.142 0.000 2.350 122 Y HA 0.309 4.847 4.550 -0.020 0.000 0.340 122 Y C -1.038 174.900 175.900 0.064 0.000 1.006 122 Y CA -0.614 57.542 58.100 0.093 0.000 1.166 122 Y CB 0.796 39.298 38.460 0.070 0.000 1.168 122 Y HN 0.225 nan 8.280 nan 0.000 0.502 123 V N 7.177 126.753 119.914 -0.563 0.000 2.294 123 V HA 0.412 4.520 4.120 -0.020 0.000 0.272 123 V C 0.273 176.001 176.094 -0.610 0.000 1.027 123 V CA -0.521 61.535 62.300 -0.406 0.000 0.823 123 V CB 0.652 32.369 31.823 -0.175 0.000 1.030 123 V HN 0.958 nan 8.190 nan 0.000 0.457 124 A N 3.628 126.161 122.820 -0.478 0.000 3.118 124 A HA 0.606 4.914 4.320 -0.020 0.000 0.256 124 A C 1.339 178.859 177.584 -0.108 0.000 1.667 124 A CA 0.494 52.373 52.037 -0.262 0.000 1.338 124 A CB -0.369 18.647 19.000 0.027 0.000 1.127 124 A HN 0.913 nan 8.150 nan 0.000 0.634 125 G N -0.129 108.607 108.800 -0.105 0.000 2.907 125 G HA2 0.491 4.439 3.960 -0.020 0.000 0.200 125 G HA3 0.491 4.439 3.960 -0.020 0.000 0.200 125 G C 0.654 175.562 174.900 0.013 0.000 1.101 125 G CA 0.457 45.523 45.100 -0.056 0.000 0.806 125 G HN 1.745 nan 8.290 nan 0.000 0.640 126 G N 0.026 108.849 108.800 0.038 0.000 2.677 126 G HA2 0.184 4.132 3.960 -0.020 0.000 0.321 126 G HA3 0.184 4.132 3.960 -0.020 0.000 0.321 126 G C -0.776 174.205 174.900 0.136 0.000 1.449 126 G CA -0.334 44.833 45.100 0.112 0.000 1.064 126 G HN 0.396 nan 8.290 nan 0.000 0.627 127 E N 2.873 123.160 120.200 0.145 0.000 2.585 127 E HA 0.061 4.399 4.350 -0.020 0.000 0.252 127 E C 1.807 178.543 176.600 0.228 0.000 0.981 127 E CA -0.106 56.395 56.400 0.168 0.000 0.943 127 E CB 0.390 30.199 29.700 0.183 0.000 0.923 127 E HN 0.536 nan 8.360 nan 0.000 0.486 128 M N 5.555 125.276 119.600 0.203 0.000 2.337 128 M HA -0.197 4.271 4.480 -0.020 0.000 0.261 128 M C 1.195 177.662 176.300 0.278 0.000 1.067 128 M CA 1.314 56.766 55.300 0.254 0.000 1.074 128 M CB -0.095 32.607 32.600 0.170 0.000 1.395 128 M HN 0.759 nan 8.290 nan 0.000 0.431 129 F N 0.799 120.818 119.950 0.115 0.000 2.031 129 F HA -0.277 4.238 4.527 -0.020 0.000 0.295 129 F C 2.695 178.532 175.800 0.062 0.000 1.133 129 F CA 2.379 60.423 58.000 0.074 0.000 1.188 129 F CB -0.848 38.194 39.000 0.071 0.000 0.974 129 F HN 0.356 nan 8.300 nan 0.000 0.473 130 S N -0.760 115.067 115.700 0.212 0.000 2.359 130 S HA -0.386 4.072 4.470 -0.020 0.000 0.223 130 S C 2.073 176.677 174.600 0.006 0.000 1.039 130 S CA 1.784 60.032 58.200 0.080 0.000 1.042 130 S CB -1.394 61.925 63.200 0.199 0.000 0.915 130 S HN 0.695 nan 8.310 nan 0.000 0.439 131 H N 1.204 120.287 119.070 0.022 0.000 2.421 131 H HA 0.098 4.641 4.556 -0.021 0.000 0.298 131 H C 1.872 177.182 175.328 -0.030 0.000 1.087 131 H CA 1.527 57.569 56.048 -0.009 0.000 1.330 131 H CB -0.457 29.319 29.762 0.023 0.000 1.388 131 H HN 0.411 nan 8.280 nan 0.000 0.526 132 L N -0.137 120.954 121.223 -0.219 0.000 2.068 132 L HA -0.006 4.322 4.340 -0.020 0.000 0.204 132 L C 2.067 178.628 176.870 -0.515 0.000 1.076 132 L CA 1.313 55.802 54.840 -0.585 0.000 0.753 132 L CB -0.300 41.411 42.059 -0.580 0.000 0.910 132 L HN 0.061 nan 8.230 nan 0.000 0.439 133 R N -0.220 119.990 120.500 -0.483 0.000 2.189 133 R HA -0.097 4.231 4.340 -0.020 0.000 0.223 133 R C 2.280 178.413 176.300 -0.277 0.000 1.092 133 R CA 0.996 56.843 56.100 -0.421 0.000 0.989 133 R CB -0.697 29.269 30.300 -0.557 0.000 0.876 133 R HN 0.478 nan 8.270 nan 0.000 0.457 134 R N 0.424 120.771 120.500 -0.255 0.000 2.062 134 R HA 0.014 4.342 4.340 -0.020 0.000 0.226 134 R C 1.871 178.056 176.300 -0.191 0.000 1.125 134 R CA 0.799 56.795 56.100 -0.174 0.000 0.966 134 R CB 0.075 30.304 30.300 -0.118 0.000 0.861 134 R HN -0.007 nan 8.270 nan 0.000 0.433 135 I N 0.043 120.439 120.570 -0.289 0.000 2.546 135 I HA 0.001 4.159 4.170 -0.020 0.000 0.255 135 I C 1.870 177.874 176.117 -0.187 0.000 1.163 135 I CA 1.708 62.867 61.300 -0.236 0.000 1.457 135 I CB -0.827 37.016 38.000 -0.261 0.000 1.092 135 I HN 0.639 nan 8.210 nan 0.000 0.434 136 G N 1.677 110.336 108.800 -0.235 0.000 3.400 136 G HA2 -0.245 3.702 3.960 -0.020 0.000 0.209 136 G HA3 -0.245 3.702 3.960 -0.020 0.000 0.209 136 G C 0.533 175.300 174.900 -0.223 0.000 1.411 136 G CA 0.142 45.136 45.100 -0.175 0.000 0.917 136 G HN 0.534 nan 8.290 nan 0.000 0.570 137 R N -0.609 119.756 120.500 -0.225 0.000 2.664 137 R HA 0.634 4.962 4.340 -0.020 0.000 0.266 137 R C -1.190 175.037 176.300 -0.121 0.000 1.046 137 R CA -1.061 54.886 56.100 -0.255 0.000 0.885 137 R CB 0.474 30.711 30.300 -0.105 0.000 1.254 137 R HN 0.295 nan 8.270 nan 0.000 0.465 138 F N 1.442 121.359 119.950 -0.056 0.000 2.385 138 F HA 0.267 4.782 4.527 -0.021 0.000 0.336 138 F C 1.466 177.221 175.800 -0.076 0.000 1.100 138 F CA -0.906 57.066 58.000 -0.047 0.000 1.116 138 F CB 1.937 40.960 39.000 0.038 0.000 1.166 138 F HN 0.726 nan 8.300 nan 0.000 0.511 139 S N 1.667 117.430 115.700 0.106 0.000 2.576 139 S HA -0.003 4.455 4.470 -0.020 0.000 0.272 139 S C 0.916 175.526 174.600 0.017 0.000 1.352 139 S CA -0.523 57.667 58.200 -0.015 0.000 1.021 139 S CB 0.970 64.136 63.200 -0.055 0.000 0.887 139 S HN 0.790 nan 8.310 nan 0.000 0.542 140 E N 1.864 122.060 120.200 -0.007 0.000 2.058 140 E HA -0.114 4.224 4.350 -0.020 0.000 0.194 140 E C -0.739 175.890 176.600 0.049 0.000 0.997 140 E CA 1.655 58.130 56.400 0.126 0.000 0.801 140 E CB -1.359 28.441 29.700 0.168 0.000 0.746 140 E HN 0.619 nan 8.360 nan 0.000 0.450 141 P HA -0.247 nan 4.420 nan 0.000 0.216 141 P C 1.427 178.617 177.300 -0.183 0.000 1.157 141 P CA 2.645 65.624 63.100 -0.201 0.000 0.880 141 P CB -0.258 31.336 31.700 -0.176 0.000 0.791 142 H N -0.885 118.097 119.070 -0.147 0.000 2.357 142 H HA 0.168 4.712 4.556 -0.020 0.000 0.301 142 H C 2.143 177.392 175.328 -0.131 0.000 1.082 142 H CA 1.782 57.693 56.048 -0.228 0.000 1.342 142 H CB -1.349 28.253 29.762 -0.266 0.000 1.389 142 H HN 0.163 nan 8.280 nan 0.000 0.511 143 A N 0.556 123.445 122.820 0.115 0.000 1.940 143 A HA -0.166 4.142 4.320 -0.020 0.000 0.219 143 A C 2.390 180.176 177.584 0.337 0.000 1.176 143 A CA 2.031 54.262 52.037 0.323 0.000 0.631 143 A CB -0.717 18.500 19.000 0.363 0.000 0.814 143 A HN 0.632 nan 8.150 nan 0.000 0.446 144 R N -1.575 119.036 120.500 0.186 0.000 2.080 144 R HA -0.173 4.155 4.340 -0.020 0.000 0.236 144 R C 1.910 178.226 176.300 0.027 0.000 1.137 144 R CA 1.946 57.996 56.100 -0.083 0.000 0.943 144 R CB -0.600 29.279 30.300 -0.701 0.000 0.846 144 R HN 0.487 nan 8.270 nan 0.000 0.431 145 F N 0.275 120.073 119.950 -0.253 0.000 2.043 145 F HA -0.324 4.190 4.527 -0.022 0.000 0.297 145 F C 1.616 177.295 175.800 -0.201 0.000 1.118 145 F CA 1.787 59.584 58.000 -0.340 0.000 1.202 145 F CB -0.689 37.955 39.000 -0.594 0.000 0.965 145 F HN 0.066 nan 8.300 nan 0.000 0.482 146 Y N 0.437 120.632 120.300 -0.175 0.000 2.163 146 Y HA -0.036 4.505 4.550 -0.017 0.000 0.288 146 Y C 2.693 178.535 175.900 -0.097 0.000 1.136 146 Y CA 0.612 58.567 58.100 -0.242 0.000 1.147 146 Y CB -1.787 36.681 38.460 0.013 0.000 0.987 146 Y HN 0.185 nan 8.280 nan 0.000 0.509 147 A N 0.689 123.676 122.820 0.278 0.000 1.870 147 A HA -0.298 4.010 4.320 -0.020 0.000 0.219 147 A C 2.592 180.363 177.584 0.312 0.000 1.224 147 A CA 2.987 55.255 52.037 0.386 0.000 0.650 147 A CB -1.519 17.875 19.000 0.658 0.000 0.836 147 A HN 0.444 nan 8.150 nan 0.000 0.454 148 A N -0.893 122.086 122.820 0.265 0.000 1.909 148 A HA -0.371 3.937 4.320 -0.020 0.000 0.221 148 A C 2.095 179.791 177.584 0.186 0.000 1.223 148 A CA 2.345 54.452 52.037 0.115 0.000 0.658 148 A CB -0.950 17.906 19.000 -0.240 0.000 0.831 148 A HN 0.734 nan 8.150 nan 0.000 0.462 149 Q N -1.066 118.707 119.800 -0.045 0.000 2.181 149 Q HA -0.146 4.181 4.340 -0.020 0.000 0.205 149 Q C 2.025 178.099 176.000 0.124 0.000 0.980 149 Q CA 1.343 57.086 55.803 -0.100 0.000 0.862 149 Q CB -0.305 28.002 28.738 -0.719 0.000 0.905 149 Q HN 0.663 nan 8.270 nan 0.000 0.429 150 I N -0.054 120.518 120.570 0.002 0.000 2.233 150 I HA -0.191 3.967 4.170 -0.020 0.000 0.243 150 I C 2.333 178.317 176.117 -0.221 0.000 1.093 150 I CA 0.873 62.040 61.300 -0.222 0.000 1.380 150 I CB -1.115 36.745 38.000 -0.234 0.000 1.067 150 I HN 0.056 nan 8.210 nan 0.000 0.413 151 V N 1.380 121.363 119.914 0.116 0.000 2.250 151 V HA -0.317 3.791 4.120 -0.020 0.000 0.250 151 V C 2.673 178.911 176.094 0.239 0.000 1.060 151 V CA 1.894 64.373 62.300 0.298 0.000 1.030 151 V CB -0.633 31.326 31.823 0.227 0.000 0.643 151 V HN 0.330 nan 8.190 nan 0.000 0.445 152 L N -0.598 120.786 121.223 0.267 0.000 2.017 152 L HA -0.193 4.135 4.340 -0.020 0.000 0.208 152 L C 2.640 179.589 176.870 0.132 0.000 1.073 152 L CA 2.198 57.223 54.840 0.309 0.000 0.745 152 L CB -1.068 41.347 42.059 0.593 0.000 0.894 152 L HN 0.385 nan 8.230 nan 0.000 0.432 153 T N -0.234 114.398 114.554 0.129 0.000 2.759 153 T HA -0.168 4.170 4.350 -0.020 0.000 0.269 153 T C 1.668 176.286 174.700 -0.137 0.000 1.042 153 T CA 1.291 63.268 62.100 -0.204 0.000 1.140 153 T CB -0.250 68.641 68.868 0.037 0.000 0.864 153 T HN 0.053 nan 8.240 nan 0.000 0.455 154 F N 1.450 121.278 119.950 -0.203 0.000 2.084 154 F HA 0.049 4.564 4.527 -0.020 0.000 0.296 154 F C 2.522 178.130 175.800 -0.320 0.000 1.111 154 F CA 0.453 58.191 58.000 -0.436 0.000 1.224 154 F CB -1.174 37.264 39.000 -0.937 0.000 0.991 154 F HN 0.244 nan 8.300 nan 0.000 0.471 155 E N -0.856 119.417 120.200 0.123 0.000 2.187 155 E HA -0.321 4.017 4.350 -0.020 0.000 0.199 155 E C 2.183 178.800 176.600 0.028 0.000 1.004 155 E CA 1.485 57.959 56.400 0.124 0.000 0.813 155 E CB -0.401 29.369 29.700 0.116 0.000 0.736 155 E HN 0.469 nan 8.360 nan 0.000 0.468 156 Y N 0.925 121.073 120.300 -0.253 0.000 2.114 156 Y HA -0.150 4.388 4.550 -0.020 0.000 0.284 156 Y C 1.959 177.718 175.900 -0.235 0.000 1.119 156 Y CA 1.740 59.619 58.100 -0.369 0.000 1.108 156 Y CB -0.616 37.256 38.460 -0.981 0.000 0.995 156 Y HN -0.027 nan 8.280 nan 0.000 0.491 157 L N -0.400 120.641 121.223 -0.302 0.000 1.978 157 L HA -0.347 3.981 4.340 -0.020 0.000 0.218 157 L C 2.521 179.286 176.870 -0.176 0.000 1.075 157 L CA 1.999 56.676 54.840 -0.272 0.000 0.767 157 L CB -1.221 40.864 42.059 0.043 0.000 0.890 157 L HN 0.298 nan 8.230 nan 0.000 0.434 158 H N -0.014 118.935 119.070 -0.202 0.000 2.390 158 H HA -0.160 4.385 4.556 -0.019 0.000 0.298 158 H C 2.627 177.848 175.328 -0.178 0.000 1.106 158 H CA 1.508 57.467 56.048 -0.148 0.000 1.297 158 H CB -0.567 29.200 29.762 0.008 0.000 1.375 158 H HN 0.459 nan 8.280 nan 0.000 0.509 159 S N 0.234 115.889 115.700 -0.075 0.000 2.419 159 S HA -0.107 4.351 4.470 -0.020 0.000 0.235 159 S C 1.693 176.134 174.600 -0.266 0.000 1.019 159 S CA 1.017 59.131 58.200 -0.142 0.000 0.982 159 S CB -0.492 62.616 63.200 -0.154 0.000 0.789 159 S HN 0.400 nan 8.310 nan 0.000 0.490 160 L N 1.369 122.326 121.223 -0.445 0.000 2.653 160 L HA 0.266 4.594 4.340 -0.020 0.000 0.232 160 L C -0.239 176.350 176.870 -0.469 0.000 1.169 160 L CA -0.050 54.424 54.840 -0.610 0.000 0.951 160 L CB -0.607 40.731 42.059 -1.202 0.000 1.181 160 L HN 0.156 nan 8.230 nan 0.000 0.460 161 D N 0.808 121.020 120.400 -0.313 0.000 2.800 161 D HA -0.167 4.461 4.640 -0.020 0.000 0.232 161 D C -0.144 175.987 176.300 -0.281 0.000 1.137 161 D CA 0.806 54.650 54.000 -0.261 0.000 0.718 161 D CB -1.090 39.578 40.800 -0.220 0.000 1.084 161 D HN 0.312 nan 8.370 nan 0.000 0.432 162 L N 0.224 121.274 121.223 -0.288 0.000 2.331 162 L HA 0.620 4.948 4.340 -0.020 0.000 0.275 162 L C 0.611 177.366 176.870 -0.192 0.000 1.022 162 L CA -0.821 53.896 54.840 -0.205 0.000 0.812 162 L CB 1.797 43.744 42.059 -0.186 0.000 1.257 162 L HN -0.094 nan 8.230 nan 0.000 0.435 163 I N 1.750 122.247 120.570 -0.123 0.000 2.439 163 I HA 0.097 4.255 4.170 -0.020 0.000 0.283 163 I C -0.058 176.042 176.117 -0.030 0.000 1.023 163 I CA -0.478 60.735 61.300 -0.145 0.000 1.100 163 I CB 1.892 39.808 38.000 -0.139 0.000 1.238 163 I HN 0.577 nan 8.210 nan 0.000 0.445 164 Y N 6.797 126.956 120.300 -0.234 0.000 2.114 164 Y HA -0.172 4.366 4.550 -0.020 0.000 0.284 164 Y C 1.769 177.590 175.900 -0.132 0.000 1.143 164 Y CA 1.689 59.648 58.100 -0.235 0.000 1.135 164 Y CB 0.069 38.380 38.460 -0.249 0.000 0.980 164 Y HN 0.544 nan 8.280 nan 0.000 0.499 165 R N -0.768 119.607 120.500 -0.208 0.000 4.010 165 R HA -0.249 4.079 4.340 -0.020 0.000 0.409 165 R C -0.435 175.711 176.300 -0.257 0.000 1.120 165 R CA 1.221 57.203 56.100 -0.196 0.000 1.244 165 R CB -2.014 28.234 30.300 -0.085 0.000 1.799 165 R HN 0.369 nan 8.270 nan 0.000 0.559 166 D N 0.369 120.359 120.400 -0.684 0.000 2.997 166 D HA 0.184 4.812 4.640 -0.020 0.000 0.362 166 D C -1.184 174.868 176.300 -0.414 0.000 1.298 166 D CA -0.437 53.257 54.000 -0.509 0.000 0.756 166 D CB 0.360 40.858 40.800 -0.504 0.000 1.216 166 D HN 0.037 nan 8.370 nan 0.000 0.496 167 L N 2.248 123.444 121.223 -0.045 0.000 2.305 167 L HA 0.520 4.847 4.340 -0.020 0.000 0.281 167 L C -0.459 176.269 176.870 -0.236 0.000 1.085 167 L CA 0.375 55.353 54.840 0.230 0.000 0.813 167 L CB 0.164 42.493 42.059 0.449 0.000 1.157 167 L HN 0.251 nan 8.230 nan 0.000 0.436 168 K N 2.771 123.025 120.400 -0.242 0.000 2.740 168 K HA 0.329 4.636 4.320 -0.020 0.000 0.279 168 K C -2.906 173.631 176.600 -0.105 0.000 1.038 168 K CA -1.261 54.684 56.287 -0.571 0.000 0.887 168 K CB 0.399 32.497 32.500 -0.670 0.000 1.411 168 K HN 0.093 nan 8.250 nan 0.000 0.381 169 P HA -0.286 nan 4.420 nan 0.000 0.219 169 P C 0.513 177.908 177.300 0.158 0.000 1.161 169 P CA 1.928 65.133 63.100 0.174 0.000 0.909 169 P CB 0.127 32.007 31.700 0.299 0.000 0.793 170 E N -0.490 119.780 120.200 0.116 0.000 2.068 170 E HA -0.235 4.103 4.350 -0.020 0.000 0.207 170 E C 1.515 178.152 176.600 0.062 0.000 1.032 170 E CA 1.786 58.211 56.400 0.042 0.000 0.839 170 E CB -1.305 28.334 29.700 -0.103 0.000 0.758 170 E HN 0.448 nan 8.360 nan 0.000 0.457 171 N N -0.026 118.709 118.700 0.058 0.000 2.609 171 N HA -0.016 4.711 4.740 -0.020 0.000 0.190 171 N C -0.559 175.016 175.510 0.109 0.000 1.157 171 N CA -0.097 53.016 53.050 0.105 0.000 0.918 171 N CB -0.013 38.575 38.487 0.168 0.000 0.978 171 N HN 0.083 nan 8.380 nan 0.000 0.448 172 L N 1.844 123.119 121.223 0.088 0.000 2.276 172 L HA 0.414 4.741 4.340 -0.020 0.000 0.286 172 L C -0.473 176.422 176.870 0.042 0.000 1.024 172 L CA -0.466 54.406 54.840 0.054 0.000 0.826 172 L CB 1.166 43.243 42.059 0.030 0.000 1.211 172 L HN -0.060 nan 8.230 nan 0.000 0.422 173 L N 4.307 125.551 121.223 0.034 0.000 2.343 173 L HA 0.491 4.819 4.340 -0.020 0.000 0.275 173 L C -0.074 176.788 176.870 -0.014 0.000 1.056 173 L CA -0.708 54.145 54.840 0.022 0.000 0.804 173 L CB 1.910 43.981 42.059 0.021 0.000 1.203 173 L HN 0.448 nan 8.230 nan 0.000 0.440 174 I N 1.589 122.151 120.570 -0.013 0.000 2.337 174 I HA 0.167 4.325 4.170 -0.020 0.000 0.285 174 I C -0.265 175.842 176.117 -0.018 0.000 1.041 174 I CA -0.746 60.538 61.300 -0.028 0.000 1.199 174 I CB 0.432 38.435 38.000 0.005 0.000 1.370 174 I HN 0.567 nan 8.210 nan 0.000 0.470 175 D N 4.676 125.085 120.400 0.015 0.000 2.363 175 D HA -0.009 4.619 4.640 -0.020 0.000 0.240 175 D C 0.876 177.164 176.300 -0.019 0.000 1.236 175 D CA -0.256 53.747 54.000 0.004 0.000 0.927 175 D CB 0.856 41.686 40.800 0.050 0.000 1.150 175 D HN 0.464 nan 8.370 nan 0.000 0.458 176 Q N -0.603 119.176 119.800 -0.035 0.000 2.248 176 Q HA -0.252 4.076 4.340 -0.020 0.000 0.208 176 Q C 1.751 177.722 176.000 -0.048 0.000 0.984 176 Q CA 1.516 57.283 55.803 -0.060 0.000 0.875 176 Q CB -0.211 28.503 28.738 -0.040 0.000 0.910 176 Q HN 0.609 nan 8.270 nan 0.000 0.433 177 Q N -1.312 118.507 119.800 0.031 0.000 2.432 177 Q HA 0.033 4.361 4.340 -0.020 0.000 0.205 177 Q C 0.984 177.060 176.000 0.128 0.000 0.945 177 Q CA 0.553 56.412 55.803 0.093 0.000 0.924 177 Q CB 0.626 29.465 28.738 0.169 0.000 1.016 177 Q HN 0.567 nan 8.270 nan 0.000 0.503 178 G N -0.337 108.506 108.800 0.072 0.000 2.176 178 G HA2 -0.262 3.686 3.960 -0.020 0.000 0.232 178 G HA3 -0.262 3.686 3.960 -0.020 0.000 0.232 178 G C -0.279 174.738 174.900 0.194 0.000 0.986 178 G CA -0.369 44.742 45.100 0.019 0.000 0.643 178 G HN 0.276 nan 8.290 nan 0.000 0.522 179 Y N -0.079 120.325 120.300 0.173 0.000 2.458 179 Y HA 0.718 5.256 4.550 -0.020 0.000 0.322 179 Y C 1.381 177.274 175.900 -0.012 0.000 1.259 179 Y CA -0.901 57.270 58.100 0.118 0.000 1.302 179 Y CB 0.841 39.326 38.460 0.043 0.000 1.314 179 Y HN 0.091 nan 8.280 nan 0.000 0.509 180 I N 1.427 122.002 120.570 0.008 0.000 2.499 180 I HA 0.234 4.392 4.170 -0.020 0.000 0.296 180 I C -0.596 175.584 176.117 0.105 0.000 0.992 180 I CA -0.695 60.583 61.300 -0.037 0.000 1.297 180 I CB 1.026 38.938 38.000 -0.147 0.000 1.410 180 I HN 0.367 nan 8.210 nan 0.000 0.507 181 Q N 4.746 124.607 119.800 0.101 0.000 2.303 181 Q HA 0.382 4.710 4.340 -0.020 0.000 0.267 181 Q C -1.110 174.972 176.000 0.137 0.000 1.011 181 Q CA -0.600 55.299 55.803 0.159 0.000 0.740 181 Q CB 2.834 31.644 28.738 0.120 0.000 1.250 181 Q HN 0.387 nan 8.270 nan 0.000 0.458 182 V N 2.012 122.031 119.914 0.175 0.000 2.649 182 V HA 0.407 4.515 4.120 -0.020 0.000 0.292 182 V C 0.553 176.812 176.094 0.275 0.000 1.055 182 V CA 0.246 62.635 62.300 0.147 0.000 1.023 182 V CB 1.508 33.345 31.823 0.022 0.000 0.992 182 V HN 0.780 nan 8.190 nan 0.000 0.480 183 T N 1.286 116.007 114.554 0.279 0.000 2.626 183 T HA 0.542 4.880 4.350 -0.020 0.000 0.279 183 T C -0.041 174.913 174.700 0.423 0.000 0.983 183 T CA 0.724 63.039 62.100 0.358 0.000 1.059 183 T CB 1.108 70.101 68.868 0.209 0.000 1.396 183 T HN 1.425 nan 8.240 nan 0.000 0.519 184 D N -0.125 120.485 120.400 0.350 0.000 3.082 184 D HA -0.143 4.485 4.640 -0.020 0.000 0.234 184 D C -0.032 176.432 176.300 0.272 0.000 1.159 184 D CA 1.007 55.147 54.000 0.233 0.000 0.875 184 D CB -2.517 38.338 40.800 0.092 0.000 0.946 184 D HN 0.517 nan 8.370 nan 0.000 0.411 185 F N 0.257 120.303 119.950 0.159 0.000 2.660 185 F HA 0.451 4.966 4.527 -0.021 0.000 0.297 185 F C 2.494 178.323 175.800 0.049 0.000 1.132 185 F CA 0.272 58.391 58.000 0.198 0.000 1.372 185 F CB 0.727 39.864 39.000 0.228 0.000 1.003 185 F HN 0.568 nan 8.300 nan 0.000 0.524 186 G N 0.305 109.104 108.800 -0.001 0.000 2.469 186 G HA2 -0.288 3.659 3.960 -0.020 0.000 0.220 186 G HA3 -0.288 3.659 3.960 -0.020 0.000 0.220 186 G C 1.089 175.946 174.900 -0.071 0.000 1.136 186 G CA 0.919 45.951 45.100 -0.113 0.000 0.759 186 G HN 0.306 nan 8.290 nan 0.000 0.562 187 F N 1.221 121.117 119.950 -0.090 0.000 2.639 187 F HA 0.627 5.142 4.527 -0.021 0.000 0.302 187 F C 1.353 177.059 175.800 -0.158 0.000 1.097 187 F CA -1.321 56.528 58.000 -0.252 0.000 1.294 187 F CB -0.427 38.395 39.000 -0.297 0.000 1.027 187 F HN 0.170 nan 8.300 nan 0.000 0.550 188 A N 1.024 123.926 122.820 0.137 0.000 2.407 188 A HA 0.662 4.970 4.320 -0.020 0.000 0.248 188 A C 0.457 178.162 177.584 0.202 0.000 1.082 188 A CA 0.338 52.485 52.037 0.183 0.000 0.785 188 A CB 0.079 19.318 19.000 0.400 0.000 1.020 188 A HN 0.319 nan 8.150 nan 0.000 0.489 189 K N 1.100 121.586 120.400 0.143 0.000 2.551 189 K HA 0.716 5.024 4.320 -0.020 0.000 0.269 189 K C -0.742 175.887 176.600 0.047 0.000 0.949 189 K CA -0.483 55.890 56.287 0.143 0.000 0.849 189 K CB 1.219 33.793 32.500 0.123 0.000 1.411 189 K HN 1.021 nan 8.250 nan 0.000 0.432 190 R N 1.532 122.051 120.500 0.032 0.000 2.239 190 R HA 0.656 4.984 4.340 -0.020 0.000 0.332 190 R C -1.222 175.033 176.300 -0.077 0.000 0.988 190 R CA -0.418 55.603 56.100 -0.132 0.000 0.859 190 R CB 0.820 30.866 30.300 -0.425 0.000 1.148 190 R HN 0.549 nan 8.270 nan 0.000 0.482 191 V N 4.017 123.871 119.914 -0.101 0.000 3.078 191 V HA 0.405 4.513 4.120 -0.020 0.000 0.311 191 V C -0.522 175.507 176.094 -0.107 0.000 1.138 191 V CA -0.561 61.693 62.300 -0.076 0.000 1.007 191 V CB 2.479 34.257 31.823 -0.075 0.000 1.045 191 V HN 0.887 nan 8.190 nan 0.000 0.432 192 K N 2.239 122.591 120.400 -0.080 0.000 2.435 192 K HA 0.352 4.660 4.320 -0.020 0.000 0.199 192 K C 1.085 177.637 176.600 -0.079 0.000 1.153 192 K CA 0.646 56.884 56.287 -0.082 0.000 0.974 192 K CB 1.028 33.495 32.500 -0.056 0.000 0.997 192 K HN 0.807 nan 8.250 nan 0.000 0.547 193 G N 2.133 110.888 108.800 -0.074 0.000 3.224 193 G HA2 0.077 4.024 3.960 -0.020 0.000 0.161 193 G HA3 0.077 4.024 3.960 -0.020 0.000 0.161 193 G C -0.210 174.587 174.900 -0.172 0.000 1.872 193 G CA -0.081 44.969 45.100 -0.083 0.000 1.012 193 G HN 0.234 nan 8.290 nan 0.000 0.504 194 R N -2.109 118.225 120.500 -0.277 0.000 2.740 194 R HA 0.672 5.000 4.340 -0.020 0.000 0.273 194 R C -1.263 174.565 176.300 -0.787 0.000 0.998 194 R CA -0.653 55.136 56.100 -0.518 0.000 0.900 194 R CB 1.454 31.405 30.300 -0.581 0.000 1.223 194 R HN 0.433 nan 8.270 nan 0.000 0.466 195 T N -0.381 113.587 114.554 -0.976 0.000 2.841 195 T HA 0.635 4.973 4.350 -0.020 0.000 0.276 195 T C -1.154 172.831 174.700 -1.191 0.000 1.003 195 T CA -0.645 60.944 62.100 -0.853 0.000 0.995 195 T CB 0.946 69.490 68.868 -0.540 0.000 1.260 195 T HN 0.483 nan 8.240 nan 0.000 0.581 199 C N 1.127 120.267 119.300 -0.267 0.000 3.170 199 C HA 1.052 5.500 4.460 -0.020 0.000 0.319 199 C C 0.402 175.208 174.990 -0.307 0.000 1.260 199 C CA 0.057 58.752 59.018 -0.539 0.000 1.374 199 C CB 1.249 28.278 27.740 -1.184 0.000 1.739 199 C HN 1.749 nan 8.230 nan 0.000 0.479 200 G N 1.213 109.940 108.800 -0.122 0.000 2.278 200 G HA2 0.458 4.405 3.960 -0.020 0.000 0.265 200 G HA3 0.458 4.405 3.960 -0.020 0.000 0.265 200 G C -1.041 173.949 174.900 0.151 0.000 1.329 200 G CA -0.039 45.109 45.100 0.080 0.000 1.017 200 G HN 1.247 nan 8.290 nan 0.000 0.472 201 T N 2.554 117.207 114.554 0.166 0.000 2.812 201 T HA 0.589 4.927 4.350 -0.020 0.000 0.282 201 T C -1.477 173.393 174.700 0.283 0.000 0.990 201 T CA -0.636 61.588 62.100 0.207 0.000 0.960 201 T CB 2.273 71.249 68.868 0.180 0.000 0.948 201 T HN 0.294 nan 8.240 nan 0.000 0.438 202 P HA -0.266 nan 4.420 nan 0.000 0.224 202 P C 1.167 178.662 177.300 0.325 0.000 1.130 202 P CA 1.506 64.814 63.100 0.347 0.000 0.976 202 P CB 0.187 31.977 31.700 0.150 0.000 0.781 203 E N -2.979 117.406 120.200 0.308 0.000 2.333 203 E HA -0.158 4.180 4.350 -0.020 0.000 0.198 203 E C 0.976 177.667 176.600 0.151 0.000 1.007 203 E CA 0.948 57.498 56.400 0.250 0.000 0.845 203 E CB -0.560 29.275 29.700 0.226 0.000 0.766 203 E HN 0.529 nan 8.360 nan 0.000 0.507 204 Y N -0.874 119.585 120.300 0.265 0.000 2.636 204 Y HA 0.225 4.763 4.550 -0.021 0.000 0.260 204 Y C -0.272 175.771 175.900 0.239 0.000 1.177 204 Y CA -0.750 57.532 58.100 0.302 0.000 1.209 204 Y CB 0.649 39.252 38.460 0.239 0.000 1.166 204 Y HN -0.079 nan 8.280 nan 0.000 0.531 205 L N 1.023 122.374 121.223 0.213 0.000 2.290 205 L HA 0.489 4.817 4.340 -0.020 0.000 0.284 205 L C 0.674 177.295 176.870 -0.415 0.000 1.078 205 L CA -0.528 54.264 54.840 -0.079 0.000 0.815 205 L CB 0.532 42.518 42.059 -0.120 0.000 1.162 205 L HN 0.163 nan 8.230 nan 0.000 0.435 206 A N 6.042 128.412 122.820 -0.750 0.000 2.386 206 A HA 0.399 4.707 4.320 -0.020 0.000 0.246 206 A C -1.577 175.421 177.584 -0.978 0.000 1.089 206 A CA -0.686 50.487 52.037 -1.440 0.000 0.790 206 A CB -0.354 18.096 19.000 -0.916 0.000 1.042 206 A HN 0.729 nan 8.150 nan 0.000 0.497 207 P HA -0.127 nan 4.420 nan 0.000 0.219 207 P C 1.067 178.128 177.300 -0.398 0.000 1.150 207 P CA 1.365 64.119 63.100 -0.578 0.000 0.814 207 P CB 0.107 31.520 31.700 -0.479 0.000 0.787 208 E N -0.102 119.873 120.200 -0.374 0.000 2.516 208 E HA -0.074 4.264 4.350 -0.020 0.000 0.199 208 E C 1.519 177.988 176.600 -0.219 0.000 1.069 208 E CA 0.816 57.077 56.400 -0.232 0.000 0.876 208 E CB -0.761 28.846 29.700 -0.155 0.000 0.843 208 E HN 0.333 nan 8.360 nan 0.000 0.530 209 I N 0.260 120.604 120.570 -0.376 0.000 2.810 209 I HA -0.036 4.122 4.170 -0.020 0.000 0.262 209 I C 2.406 178.357 176.117 -0.277 0.000 1.131 209 I CA 0.206 61.280 61.300 -0.376 0.000 1.453 209 I CB -0.112 37.526 38.000 -0.603 0.000 1.161 209 I HN -0.051 nan 8.210 nan 0.000 0.444 210 I N 1.143 121.500 120.570 -0.355 0.000 2.226 210 I HA -0.258 3.900 4.170 -0.020 0.000 0.245 210 I C 2.071 178.039 176.117 -0.248 0.000 1.100 210 I CA 1.555 62.625 61.300 -0.383 0.000 1.374 210 I CB -0.127 37.628 38.000 -0.408 0.000 1.057 210 I HN 0.186 nan 8.210 nan 0.000 0.413 211 L N -0.278 120.831 121.223 -0.190 0.000 2.591 211 L HA 0.083 4.411 4.340 -0.020 0.000 0.228 211 L C 1.190 178.024 176.870 -0.060 0.000 1.133 211 L CA -0.041 54.729 54.840 -0.116 0.000 0.880 211 L CB -0.228 41.767 42.059 -0.106 0.000 1.033 211 L HN 0.228 nan 8.230 nan 0.000 0.450 212 S N 0.678 116.347 115.700 -0.053 0.000 3.447 212 S HA -0.217 4.241 4.470 -0.020 0.000 0.371 212 S C 1.265 175.927 174.600 0.104 0.000 0.951 212 S CA 0.689 58.919 58.200 0.049 0.000 1.269 212 S CB -0.681 62.557 63.200 0.063 0.000 0.919 212 S HN 0.520 nan 8.310 nan 0.000 0.516 213 K N 0.690 121.119 120.400 0.049 0.000 2.243 213 K HA 0.292 4.600 4.320 -0.020 0.000 0.201 213 K C 1.138 177.739 176.600 0.003 0.000 1.051 213 K CA 0.566 56.883 56.287 0.050 0.000 0.970 213 K CB 0.127 32.623 32.500 -0.007 0.000 0.755 213 K HN 0.904 nan 8.250 nan 0.000 0.465 214 G N 1.005 109.684 108.800 -0.202 0.000 2.841 214 G HA2 -0.036 3.912 3.960 -0.020 0.000 0.684 214 G HA3 -0.036 3.912 3.960 -0.020 0.000 0.684 214 G C -1.249 173.385 174.900 -0.443 0.000 1.273 214 G CA -0.821 43.766 45.100 -0.854 0.000 0.811 214 G HN 0.205 nan 8.290 nan 0.000 0.631 215 Y N -0.067 119.905 120.300 -0.547 0.000 2.689 215 Y HA 0.857 5.395 4.550 -0.020 0.000 0.333 215 Y C -0.194 175.524 175.900 -0.304 0.000 1.190 215 Y CA -1.025 56.871 58.100 -0.341 0.000 1.063 215 Y CB 0.800 39.099 38.460 -0.269 0.000 1.294 215 Y HN 0.994 nan 8.280 nan 0.000 0.466 216 N N -0.759 117.963 118.700 0.037 0.000 3.379 216 N HA 0.242 4.970 4.740 -0.020 0.000 0.350 216 N C -0.023 175.478 175.510 -0.015 0.000 1.553 216 N CA -0.676 52.343 53.050 -0.051 0.000 0.712 216 N CB 0.446 38.886 38.487 -0.078 0.000 1.880 216 N HN 0.727 nan 8.380 nan 0.000 0.648 217 K N -1.301 119.019 120.400 -0.134 0.000 2.520 217 K HA 0.031 4.339 4.320 -0.020 0.000 0.197 217 K C 1.259 177.872 176.600 0.022 0.000 1.043 217 K CA 1.139 57.259 56.287 -0.278 0.000 0.944 217 K CB -0.431 31.669 32.500 -0.668 0.000 0.770 217 K HN 0.459 nan 8.250 nan 0.000 0.480 218 A N 2.075 124.976 122.820 0.134 0.000 1.972 218 A HA -0.108 4.199 4.320 -0.020 0.000 0.219 218 A C 2.414 180.135 177.584 0.228 0.000 1.169 218 A CA 1.548 53.751 52.037 0.276 0.000 0.635 218 A CB -0.737 18.381 19.000 0.197 0.000 0.810 218 A HN 0.329 nan 8.150 nan 0.000 0.446 219 V N -2.097 117.854 119.914 0.062 0.000 2.594 219 V HA -0.205 3.903 4.120 -0.020 0.000 0.253 219 V C 1.724 177.864 176.094 0.077 0.000 1.069 219 V CA 2.411 64.711 62.300 0.001 0.000 1.082 219 V CB -0.817 30.848 31.823 -0.264 0.000 0.680 219 V HN 0.366 nan 8.190 nan 0.000 0.469 220 D N 0.012 120.360 120.400 -0.087 0.000 2.144 220 D HA -0.126 4.502 4.640 -0.020 0.000 0.200 220 D C 1.763 177.976 176.300 -0.145 0.000 0.978 220 D CA 1.746 55.550 54.000 -0.328 0.000 0.833 220 D CB -0.334 39.940 40.800 -0.878 0.000 0.961 220 D HN 0.753 nan 8.370 nan 0.000 0.470 221 W N 0.193 121.645 121.300 0.254 0.000 2.595 221 W HA -0.031 4.617 4.660 -0.020 0.000 0.257 221 W C 2.229 178.945 176.519 0.327 0.000 1.267 221 W CA -0.459 57.075 57.345 0.316 0.000 1.300 221 W CB -0.210 29.416 29.460 0.276 0.000 1.120 221 W HN 0.095 nan 8.180 nan 0.000 0.618 222 W N 1.229 122.716 121.300 0.312 0.000 2.444 222 W HA -0.079 4.571 4.660 -0.018 0.000 0.308 222 W C 2.017 178.688 176.519 0.253 0.000 1.183 222 W CA 1.982 59.469 57.345 0.236 0.000 1.340 222 W CB -0.982 28.558 29.460 0.133 0.000 1.138 222 W HN -0.122 nan 8.180 nan 0.000 0.510 223 A N 1.421 124.591 122.820 0.584 0.000 1.978 223 A HA -0.235 4.073 4.320 -0.020 0.000 0.220 223 A C 1.987 179.866 177.584 0.492 0.000 1.170 223 A CA 1.914 54.306 52.037 0.591 0.000 0.636 223 A CB -1.135 18.191 19.000 0.543 0.000 0.810 223 A HN 0.377 nan 8.150 nan 0.000 0.448 224 L N 0.183 121.675 121.223 0.449 0.000 1.994 224 L HA -0.033 4.295 4.340 -0.020 0.000 0.208 224 L C 2.381 179.435 176.870 0.306 0.000 1.071 224 L CA 2.529 57.627 54.840 0.430 0.000 0.745 224 L CB -1.389 40.992 42.059 0.536 0.000 0.892 224 L HN 0.288 nan 8.230 nan 0.000 0.431 225 G N -0.620 108.292 108.800 0.187 0.000 2.514 225 G HA2 -0.270 3.678 3.960 -0.020 0.000 0.217 225 G HA3 -0.270 3.678 3.960 -0.020 0.000 0.217 225 G C 1.556 176.462 174.900 0.010 0.000 1.198 225 G CA 1.674 46.792 45.100 0.030 0.000 0.780 225 G HN 0.371 nan 8.290 nan 0.000 0.565 226 V N 0.940 120.795 119.914 -0.098 0.000 2.252 226 V HA -0.222 3.886 4.120 -0.020 0.000 0.249 226 V C 2.723 178.876 176.094 0.099 0.000 1.056 226 V CA 1.942 64.148 62.300 -0.156 0.000 1.022 226 V CB -0.766 30.852 31.823 -0.341 0.000 0.641 226 V HN 0.357 nan 8.190 nan 0.000 0.445 227 L N -0.041 121.427 121.223 0.407 0.000 1.989 227 L HA -0.180 4.148 4.340 -0.020 0.000 0.211 227 L C 2.239 179.304 176.870 0.326 0.000 1.071 227 L CA 2.005 57.152 54.840 0.511 0.000 0.749 227 L CB -0.542 41.802 42.059 0.475 0.000 0.890 227 L HN 0.239 nan 8.230 nan 0.000 0.431 228 I N -1.665 119.063 120.570 0.263 0.000 2.264 228 I HA -0.353 3.805 4.170 -0.020 0.000 0.248 228 I C 2.405 178.603 176.117 0.135 0.000 1.111 228 I CA 1.721 63.123 61.300 0.170 0.000 1.382 228 I CB -0.550 37.475 38.000 0.042 0.000 1.060 228 I HN 0.389 nan 8.210 nan 0.000 0.418 229 Y N 1.712 122.035 120.300 0.038 0.000 2.163 229 Y HA -0.283 4.255 4.550 -0.019 0.000 0.288 229 Y C 2.580 178.503 175.900 0.038 0.000 1.136 229 Y CA 2.052 60.200 58.100 0.081 0.000 1.147 229 Y CB -0.323 38.117 38.460 -0.033 0.000 0.987 229 Y HN 0.202 nan 8.280 nan 0.000 0.509 230 E N -0.420 119.982 120.200 0.336 0.000 2.204 230 E HA -0.203 4.135 4.350 -0.020 0.000 0.194 230 E C 2.041 178.673 176.600 0.053 0.000 0.989 230 E CA 1.328 57.843 56.400 0.191 0.000 0.824 230 E CB -0.163 29.672 29.700 0.226 0.000 0.756 230 E HN 0.559 nan 8.360 nan 0.000 0.477 231 M N 0.135 119.794 119.600 0.097 0.000 2.098 231 M HA -0.064 4.403 4.480 -0.020 0.000 0.262 231 M C 2.511 178.799 176.300 -0.021 0.000 1.072 231 M CA 1.524 56.843 55.300 0.032 0.000 1.133 231 M CB -0.181 32.578 32.600 0.264 0.000 1.344 231 M HN 0.241 nan 8.290 nan 0.000 0.414 232 A N 0.124 122.944 122.820 0.000 0.000 1.969 232 A HA 0.018 4.326 4.320 -0.020 0.000 0.218 232 A C 2.267 179.910 177.584 0.099 0.000 1.169 232 A CA 1.841 53.835 52.037 -0.071 0.000 0.635 232 A CB -0.743 17.977 19.000 -0.467 0.000 0.810 232 A HN 0.504 nan 8.150 nan 0.000 0.445 233 A N -2.136 120.689 122.820 0.008 0.000 1.850 233 A HA 0.394 4.702 4.320 -0.020 0.000 0.212 233 A C 2.036 179.479 177.584 -0.234 0.000 1.208 233 A CA 1.878 53.764 52.037 -0.250 0.000 0.609 233 A CB -0.681 17.656 19.000 -1.106 0.000 0.860 233 A HN 1.751 nan 8.150 nan 0.000 0.448 234 G N -3.234 105.414 108.800 -0.255 0.000 2.260 234 G HA2 -0.067 3.881 3.960 -0.020 0.000 0.179 234 G HA3 -0.067 3.881 3.960 -0.020 0.000 0.179 234 G C 0.030 174.928 174.900 -0.003 0.000 1.002 234 G CA 0.218 45.253 45.100 -0.108 0.000 0.677 234 G HN 1.481 nan 8.290 nan 0.000 0.486 235 Y N -1.187 119.126 120.300 0.020 0.000 2.544 235 Y HA 0.781 5.319 4.550 -0.019 0.000 0.342 235 Y C -2.801 173.203 175.900 0.173 0.000 1.062 235 Y CA -2.860 55.237 58.100 -0.006 0.000 1.023 235 Y CB 0.882 39.266 38.460 -0.126 0.000 1.308 235 Y HN 0.054 nan 8.280 nan 0.000 0.457 236 P HA 0.032 nan 4.420 nan 0.000 0.267 236 P C -2.126 175.223 177.300 0.081 0.000 1.200 236 P CA -1.011 62.179 63.100 0.151 0.000 0.772 236 P CB 1.214 33.001 31.700 0.145 0.000 0.855 237 P HA -0.045 nan 4.420 nan 0.000 0.223 237 P C -0.167 176.498 177.300 -1.058 0.000 1.151 237 P CA 1.293 63.543 63.100 -1.416 0.000 0.787 237 P CB 0.121 30.510 31.700 -2.185 0.000 0.788 238 F N 0.881 120.758 119.950 -0.122 0.000 2.539 238 F HA 0.474 4.989 4.527 -0.019 0.000 0.328 238 F C 0.013 175.864 175.800 0.086 0.000 1.148 238 F CA -1.285 56.664 58.000 -0.086 0.000 0.940 238 F CB 1.410 40.376 39.000 -0.056 0.000 1.194 238 F HN -0.197 nan 8.300 nan 0.000 0.438 239 F N 1.029 121.053 119.950 0.123 0.000 2.686 239 F HA 0.981 5.496 4.527 -0.021 0.000 0.311 239 F C -0.857 174.963 175.800 0.035 0.000 1.128 239 F CA -1.170 56.874 58.000 0.073 0.000 0.946 239 F CB 1.263 40.304 39.000 0.069 0.000 1.336 239 F HN 0.637 nan 8.300 nan 0.000 0.457 240 A N 0.829 123.828 122.820 0.299 0.000 2.809 240 A HA 0.448 4.756 4.320 -0.020 0.000 0.310 240 A C -0.645 177.026 177.584 0.146 0.000 1.138 240 A CA -0.143 51.989 52.037 0.158 0.000 0.610 240 A CB 0.152 19.160 19.000 0.014 0.000 1.432 240 A HN 0.763 nan 8.150 nan 0.000 0.597 241 D N -0.090 120.351 120.400 0.067 0.000 2.214 241 D HA 0.057 4.685 4.640 -0.020 0.000 0.217 241 D C -0.219 176.088 176.300 0.011 0.000 0.973 241 D CA 0.909 54.936 54.000 0.045 0.000 0.880 241 D CB 0.055 40.873 40.800 0.029 0.000 1.031 241 D HN 0.432 nan 8.370 nan 0.000 0.468 242 Q N 0.616 120.403 119.800 -0.022 0.000 2.245 242 Q HA 0.247 4.575 4.340 -0.020 0.000 0.256 242 Q C -1.960 173.957 176.000 -0.140 0.000 0.942 242 Q CA -1.984 53.784 55.803 -0.058 0.000 0.896 242 Q CB 1.297 30.005 28.738 -0.050 0.000 1.272 242 Q HN -0.119 nan 8.270 nan 0.000 0.442 243 P HA -0.178 nan 4.420 nan 0.000 0.218 243 P C 1.338 178.150 177.300 -0.812 0.000 1.146 243 P CA 0.811 63.608 63.100 -0.504 0.000 0.813 243 P CB 0.192 31.654 31.700 -0.396 0.000 0.778 244 I N -0.346 119.996 120.570 -0.379 0.000 2.163 244 I HA -0.291 3.867 4.170 -0.020 0.000 0.243 244 I C 1.964 177.988 176.117 -0.155 0.000 1.085 244 I CA 1.907 63.095 61.300 -0.186 0.000 1.347 244 I CB -0.804 37.167 38.000 -0.049 0.000 1.044 244 I HN -0.107 nan 8.210 nan 0.000 0.408 245 Q N 0.121 119.833 119.800 -0.147 0.000 2.046 245 Q HA -0.139 4.189 4.340 -0.020 0.000 0.200 245 Q C 2.206 178.145 176.000 -0.102 0.000 0.975 245 Q CA 2.072 57.819 55.803 -0.093 0.000 0.836 245 Q CB -0.302 28.394 28.738 -0.069 0.000 0.896 245 Q HN 0.466 nan 8.270 nan 0.000 0.428 246 I N 0.129 120.602 120.570 -0.161 0.000 2.113 246 I HA -0.372 3.786 4.170 -0.020 0.000 0.242 246 I C 2.070 178.177 176.117 -0.017 0.000 1.057 246 I CA 1.942 63.189 61.300 -0.088 0.000 1.314 246 I CB -1.595 36.321 38.000 -0.140 0.000 1.022 246 I HN 0.363 nan 8.210 nan 0.000 0.408 247 Y N 0.863 121.127 120.300 -0.060 0.000 2.193 247 Y HA -0.282 4.255 4.550 -0.021 0.000 0.285 247 Y C 2.762 178.573 175.900 -0.148 0.000 1.166 247 Y CA 0.958 58.992 58.100 -0.111 0.000 1.181 247 Y CB -0.374 38.036 38.460 -0.083 0.000 0.976 247 Y HN 0.293 nan 8.280 nan 0.000 0.520 248 E N 0.556 120.776 120.200 0.032 0.000 2.015 248 E HA -0.196 4.141 4.350 -0.020 0.000 0.191 248 E C 2.602 179.139 176.600 -0.105 0.000 0.991 248 E CA 1.810 58.188 56.400 -0.037 0.000 0.802 248 E CB -0.187 29.494 29.700 -0.033 0.000 0.759 248 E HN 0.345 nan 8.360 nan 0.000 0.447 249 K N 0.950 121.285 120.400 -0.108 0.000 2.127 249 K HA -0.201 4.107 4.320 -0.020 0.000 0.208 249 K C 1.848 178.202 176.600 -0.411 0.000 1.047 249 K CA 1.923 58.131 56.287 -0.132 0.000 0.927 249 K CB -1.257 31.241 32.500 -0.003 0.000 0.716 249 K HN 0.186 nan 8.250 nan 0.000 0.450 250 I N 1.116 121.331 120.570 -0.591 0.000 2.090 250 I HA -0.269 3.889 4.170 -0.020 0.000 0.236 250 I C 2.613 178.415 176.117 -0.526 0.000 1.064 250 I CA 1.829 62.558 61.300 -0.951 0.000 1.324 250 I CB -0.788 36.890 38.000 -0.536 0.000 1.044 250 I HN 0.296 nan 8.210 nan 0.000 0.399 251 V N 0.108 119.837 119.914 -0.307 0.000 2.282 251 V HA -0.304 3.803 4.120 -0.020 0.000 0.249 251 V C 2.683 178.685 176.094 -0.153 0.000 1.057 251 V CA 2.242 64.417 62.300 -0.209 0.000 1.032 251 V CB -1.788 29.946 31.823 -0.148 0.000 0.645 251 V HN 0.616 nan 8.190 nan 0.000 0.447 252 S N 1.796 117.413 115.700 -0.138 0.000 2.407 252 S HA -0.039 4.419 4.470 -0.020 0.000 0.235 252 S C 1.712 176.275 174.600 -0.061 0.000 1.036 252 S CA 1.239 59.388 58.200 -0.084 0.000 1.013 252 S CB -1.577 61.581 63.200 -0.069 0.000 0.820 252 S HN 2.295 nan 8.310 nan 0.000 0.476 253 G N 0.850 109.593 108.800 -0.095 0.000 2.381 253 G HA2 -0.175 3.773 3.960 -0.020 0.000 0.281 253 G HA3 -0.175 3.773 3.960 -0.020 0.000 0.281 253 G C -0.422 174.521 174.900 0.071 0.000 0.984 253 G CA 0.359 45.464 45.100 0.008 0.000 1.339 253 G HN 0.779 nan 8.290 nan 0.000 0.485 254 K N 0.416 120.890 120.400 0.123 0.000 2.601 254 K HA 0.631 4.939 4.320 -0.020 0.000 0.249 254 K C -0.295 176.336 176.600 0.052 0.000 0.966 254 K CA -0.653 55.670 56.287 0.060 0.000 0.827 254 K CB 1.860 34.369 32.500 0.015 0.000 1.178 254 K HN 0.343 nan 8.250 nan 0.000 0.437 255 V N 2.310 122.160 119.914 -0.106 0.000 2.732 255 V HA 0.917 5.025 4.120 -0.020 0.000 0.310 255 V C 0.025 175.830 176.094 -0.481 0.000 1.053 255 V CA -0.778 61.289 62.300 -0.388 0.000 0.957 255 V CB 1.606 33.065 31.823 -0.606 0.000 1.018 255 V HN 0.744 nan 8.190 nan 0.000 0.452 256 R N 2.365 122.538 120.500 -0.545 0.000 2.532 256 R HA 0.766 5.094 4.340 -0.020 0.000 0.297 256 R C -1.298 174.722 176.300 -0.466 0.000 0.984 256 R CA -0.497 55.361 56.100 -0.403 0.000 0.884 256 R CB 1.066 31.248 30.300 -0.197 0.000 1.182 256 R HN 0.541 nan 8.270 nan 0.000 0.442 257 F N 2.182 122.019 119.950 -0.189 0.000 2.399 257 F HA 0.646 5.163 4.527 -0.016 0.000 0.328 257 F C -1.672 173.847 175.800 -0.469 0.000 1.084 257 F CA -2.461 55.256 58.000 -0.472 0.000 1.053 257 F CB 1.717 40.454 39.000 -0.438 0.000 1.209 257 F HN 0.389 nan 8.300 nan 0.000 0.502 258 P HA 0.187 nan 4.420 nan 0.000 0.275 258 P C 0.396 177.555 177.300 -0.235 0.000 1.228 258 P CA -0.053 62.802 63.100 -0.407 0.000 0.786 258 P CB 0.865 32.140 31.700 -0.708 0.000 0.927 259 S N 1.024 116.662 115.700 -0.102 0.000 2.392 259 S HA -0.246 4.212 4.470 -0.020 0.000 0.232 259 S C 1.440 176.081 174.600 0.068 0.000 1.041 259 S CA 2.034 60.236 58.200 0.003 0.000 1.026 259 S CB -1.103 62.121 63.200 0.041 0.000 0.845 259 S HN 0.768 nan 8.310 nan 0.000 0.465 260 H N -0.587 118.563 119.070 0.133 0.000 2.547 260 H HA 0.341 4.884 4.556 -0.021 0.000 0.274 260 H C -0.295 175.146 175.328 0.188 0.000 1.024 260 H CA -0.528 55.601 56.048 0.136 0.000 1.155 260 H CB -0.852 28.972 29.762 0.104 0.000 1.344 260 H HN 0.159 nan 8.280 nan 0.000 0.598 261 F N 2.295 122.200 119.950 -0.076 0.000 2.420 261 F HA 0.243 4.759 4.527 -0.018 0.000 0.352 261 F C 0.666 176.417 175.800 -0.081 0.000 1.108 261 F CA -1.039 56.904 58.000 -0.096 0.000 1.162 261 F CB 0.866 39.699 39.000 -0.279 0.000 1.118 261 F HN 0.264 nan 8.300 nan 0.000 0.510 262 S N 1.692 117.389 115.700 -0.005 0.000 2.560 262 S HA 0.021 4.479 4.470 -0.020 0.000 0.284 262 S C 1.100 175.688 174.600 -0.021 0.000 1.327 262 S CA -0.399 57.809 58.200 0.014 0.000 1.055 262 S CB 0.877 64.112 63.200 0.058 0.000 0.868 262 S HN 0.606 nan 8.310 nan 0.000 0.506 263 S N 1.751 117.453 115.700 0.003 0.000 2.465 263 S HA -0.102 4.356 4.470 -0.020 0.000 0.241 263 S C 0.998 175.598 174.600 -0.000 0.000 1.000 263 S CA 1.213 59.404 58.200 -0.014 0.000 0.964 263 S CB -0.396 62.812 63.200 0.013 0.000 0.763 263 S HN 0.783 nan 8.310 nan 0.000 0.512 264 D N 0.789 121.221 120.400 0.053 0.000 2.183 264 D HA 0.071 4.699 4.640 -0.020 0.000 0.205 264 D C 1.817 178.179 176.300 0.103 0.000 0.962 264 D CA 0.257 54.359 54.000 0.170 0.000 0.849 264 D CB -0.294 40.656 40.800 0.251 0.000 0.978 264 D HN 0.227 nan 8.370 nan 0.000 0.488 265 L N 1.740 122.857 121.223 -0.176 0.000 2.005 265 L HA -0.122 4.206 4.340 -0.020 0.000 0.207 265 L C 1.883 178.447 176.870 -0.511 0.000 1.072 265 L CA 1.824 56.235 54.840 -0.714 0.000 0.744 265 L CB -0.476 41.031 42.059 -0.920 0.000 0.895 265 L HN -0.150 nan 8.230 nan 0.000 0.433 266 K N -0.578 119.515 120.400 -0.512 0.000 2.089 266 K HA -0.274 4.034 4.320 -0.020 0.000 0.210 266 K C 1.890 178.262 176.600 -0.379 0.000 1.048 266 K CA 1.954 57.714 56.287 -0.879 0.000 0.926 266 K CB -0.497 31.457 32.500 -0.911 0.000 0.714 266 K HN 0.446 nan 8.250 nan 0.000 0.448 267 D N 0.778 121.101 120.400 -0.127 0.000 2.097 267 D HA -0.155 4.473 4.640 -0.020 0.000 0.197 267 D C 1.837 178.154 176.300 0.027 0.000 0.984 267 D CA 0.606 54.643 54.000 0.061 0.000 0.826 267 D CB 0.031 40.978 40.800 0.246 0.000 0.973 267 D HN 0.031 nan 8.370 nan 0.000 0.460 268 L N 0.393 121.504 121.223 -0.188 0.000 1.994 268 L HA -0.076 4.252 4.340 -0.020 0.000 0.208 268 L C 2.060 178.825 176.870 -0.175 0.000 1.071 268 L CA 1.657 56.194 54.840 -0.505 0.000 0.745 268 L CB -0.775 40.824 42.059 -0.767 0.000 0.892 268 L HN 0.198 nan 8.230 nan 0.000 0.431 269 L N -0.852 120.263 121.223 -0.179 0.000 2.191 269 L HA -0.189 4.139 4.340 -0.020 0.000 0.212 269 L C 2.705 179.610 176.870 0.058 0.000 1.103 269 L CA 1.051 55.876 54.840 -0.024 0.000 0.769 269 L CB -0.482 41.645 42.059 0.113 0.000 0.908 269 L HN 0.296 nan 8.230 nan 0.000 0.438 270 R N -0.032 120.505 120.500 0.061 0.000 2.189 270 R HA -0.104 4.223 4.340 -0.020 0.000 0.223 270 R C 1.793 178.053 176.300 -0.067 0.000 1.092 270 R CA 1.277 57.426 56.100 0.081 0.000 0.989 270 R CB 0.012 30.370 30.300 0.097 0.000 0.876 270 R HN 0.420 nan 8.270 nan 0.000 0.457 271 N N -0.612 117.973 118.700 -0.192 0.000 2.368 271 N HA 0.026 4.754 4.740 -0.020 0.000 0.178 271 N C 1.385 176.729 175.510 -0.275 0.000 1.021 271 N CA 0.534 53.310 53.050 -0.458 0.000 0.875 271 N CB 0.112 37.805 38.487 -1.324 0.000 1.020 271 N HN 0.032 nan 8.380 nan 0.000 0.433 272 L N 0.397 121.560 121.223 -0.101 0.000 1.976 272 L HA -0.030 4.298 4.340 -0.020 0.000 0.209 272 L C 0.616 177.410 176.870 -0.127 0.000 1.071 272 L CA 0.880 55.734 54.840 0.023 0.000 0.746 272 L CB -0.402 41.708 42.059 0.085 0.000 0.890 272 L HN 0.148 nan 8.230 nan 0.000 0.432 273 L N 1.293 122.315 121.223 -0.336 0.000 2.511 273 L HA 0.039 4.367 4.340 -0.020 0.000 0.239 273 L C -0.043 176.702 176.870 -0.207 0.000 1.400 273 L CA -0.187 54.194 54.840 -0.764 0.000 1.226 273 L CB -0.493 41.174 42.059 -0.653 0.000 1.475 273 L HN 0.228 nan 8.230 nan 0.000 0.428 274 Q N -0.099 119.769 119.800 0.113 0.000 2.341 274 Q HA 0.221 4.549 4.340 -0.020 0.000 0.268 274 Q C 0.462 176.686 176.000 0.373 0.000 1.013 274 Q CA -0.311 55.616 55.803 0.206 0.000 0.798 274 Q CB 1.941 30.712 28.738 0.054 0.000 1.253 274 Q HN 0.189 nan 8.270 nan 0.000 0.457 275 V N 2.493 122.589 119.914 0.303 0.000 2.392 275 V HA -0.144 3.963 4.120 -0.020 0.000 0.249 275 V C 0.719 176.862 176.094 0.082 0.000 1.059 275 V CA 1.807 64.203 62.300 0.159 0.000 1.051 275 V CB -0.324 31.541 31.823 0.071 0.000 0.658 275 V HN 0.822 nan 8.190 nan 0.000 0.455 276 D N 0.352 120.798 120.400 0.077 0.000 2.342 276 D HA 0.071 4.698 4.640 -0.020 0.000 0.260 276 D C 1.119 177.455 176.300 0.060 0.000 1.278 276 D CA 0.213 54.242 54.000 0.048 0.000 0.910 276 D CB 1.017 41.838 40.800 0.035 0.000 1.079 276 D HN 0.196 nan 8.370 nan 0.000 0.496 277 L N 2.877 124.130 121.223 0.050 0.000 2.187 277 L HA -0.193 4.135 4.340 -0.020 0.000 0.213 277 L C 2.384 179.290 176.870 0.061 0.000 1.100 277 L CA 1.424 56.301 54.840 0.062 0.000 0.765 277 L CB -0.557 41.526 42.059 0.041 0.000 0.904 277 L HN 0.487 nan 8.230 nan 0.000 0.437 278 T N -3.712 110.869 114.554 0.045 0.000 3.085 278 T HA -0.045 4.293 4.350 -0.020 0.000 0.263 278 T C 1.473 176.202 174.700 0.048 0.000 1.127 278 T CA 0.439 62.566 62.100 0.044 0.000 1.103 278 T CB 0.030 68.917 68.868 0.033 0.000 0.921 278 T HN 0.419 nan 8.240 nan 0.000 0.510 279 K N 0.070 120.494 120.400 0.040 0.000 2.399 279 K HA 0.262 4.570 4.320 -0.020 0.000 0.196 279 K C 1.117 177.701 176.600 -0.027 0.000 1.103 279 K CA -0.530 55.766 56.287 0.015 0.000 0.986 279 K CB 0.553 33.049 32.500 -0.007 0.000 0.952 279 K HN 0.160 nan 8.250 nan 0.000 0.541 280 R N 1.612 122.122 120.500 0.017 0.000 2.570 280 R HA 0.041 4.369 4.340 -0.020 0.000 0.277 280 R C -0.706 175.668 176.300 0.123 0.000 1.039 280 R CA -0.273 55.839 56.100 0.020 0.000 1.065 280 R CB 0.259 30.650 30.300 0.151 0.000 0.964 280 R HN -0.195 nan 8.270 nan 0.000 0.428 281 F N 2.304 122.286 119.950 0.054 0.000 2.518 281 F HA 0.193 4.707 4.527 -0.021 0.000 0.359 281 F C 1.768 177.465 175.800 -0.172 0.000 1.118 281 F CA 0.918 58.892 58.000 -0.043 0.000 1.287 281 F CB 0.845 39.823 39.000 -0.037 0.000 1.132 281 F HN 0.867 nan 8.300 nan 0.000 0.587 282 G N 2.129 110.808 108.800 -0.200 0.000 2.284 282 G HA2 -0.367 3.581 3.960 -0.020 0.000 0.230 282 G HA3 -0.367 3.581 3.960 -0.020 0.000 0.230 282 G C 1.201 175.988 174.900 -0.187 0.000 1.021 282 G CA 0.485 45.133 45.100 -0.754 0.000 0.619 282 G HN 0.606 nan 8.290 nan 0.000 0.510 283 N N 0.146 118.872 118.700 0.045 0.000 2.428 283 N HA 0.271 4.999 4.740 -0.020 0.000 0.181 283 N C 1.368 176.919 175.510 0.069 0.000 1.028 283 N CA 0.410 53.529 53.050 0.116 0.000 0.877 283 N CB -0.147 38.431 38.487 0.152 0.000 1.064 283 N HN 0.537 nan 8.380 nan 0.000 0.434 284 L N 1.893 123.159 121.223 0.072 0.000 2.517 284 L HA -0.009 4.319 4.340 -0.020 0.000 0.294 284 L C -0.861 176.025 176.870 0.028 0.000 1.264 284 L CA -0.887 53.990 54.840 0.062 0.000 0.839 284 L CB -0.461 41.659 42.059 0.101 0.000 1.098 284 L HN 0.180 nan 8.230 nan 0.000 0.525 285 P HA -0.241 nan 4.420 nan 0.000 0.215 285 P C 1.170 178.463 177.300 -0.012 0.000 1.163 285 P CA 2.337 65.442 63.100 0.008 0.000 0.894 285 P CB -0.310 31.397 31.700 0.012 0.000 0.791 286 N N -0.018 118.671 118.700 -0.019 0.000 2.417 286 N HA -0.056 4.672 4.740 -0.020 0.000 0.187 286 N C 1.328 176.788 175.510 -0.084 0.000 1.027 286 N CA 2.145 55.166 53.050 -0.048 0.000 0.891 286 N CB -1.050 37.405 38.487 -0.054 0.000 0.956 286 N HN 0.596 nan 8.380 nan 0.000 0.442 287 G N -1.519 107.228 108.800 -0.087 0.000 2.498 287 G HA2 -0.164 3.783 3.960 -0.020 0.000 0.245 287 G HA3 -0.164 3.783 3.960 -0.020 0.000 0.245 287 G C 0.965 175.709 174.900 -0.261 0.000 1.204 287 G CA 0.938 45.961 45.100 -0.129 0.000 0.933 287 G HN 1.399 nan 8.290 nan 0.000 0.574 288 V N 1.897 121.628 119.914 -0.304 0.000 3.444 288 V HA 0.068 4.176 4.120 -0.020 0.000 0.271 288 V C 1.959 177.783 176.094 -0.450 0.000 1.188 288 V CA 2.207 64.216 62.300 -0.484 0.000 1.168 288 V CB -0.795 30.803 31.823 -0.374 0.000 0.810 288 V HN 0.575 nan 8.190 nan 0.000 0.500 289 N N 0.566 119.062 118.700 -0.340 0.000 2.446 289 N HA -0.047 4.681 4.740 -0.020 0.000 0.179 289 N C 0.945 176.270 175.510 -0.308 0.000 1.054 289 N CA 1.089 53.954 53.050 -0.308 0.000 0.905 289 N CB 0.011 38.372 38.487 -0.210 0.000 0.973 289 N HN 0.540 nan 8.380 nan 0.000 0.448 290 D N 0.506 120.670 120.400 -0.393 0.000 2.347 290 D HA 0.093 4.721 4.640 -0.020 0.000 0.215 290 D C 1.811 177.601 176.300 -0.850 0.000 0.976 290 D CA 0.275 53.907 54.000 -0.612 0.000 0.884 290 D CB 0.443 40.853 40.800 -0.651 0.000 0.915 290 D HN 0.331 nan 8.370 nan 0.000 0.526 291 I N 0.068 120.323 120.570 -0.526 0.000 2.726 291 I HA -0.055 4.103 4.170 -0.020 0.000 0.243 291 I C 2.096 178.187 176.117 -0.043 0.000 1.082 291 I CA 0.127 61.280 61.300 -0.244 0.000 1.447 291 I CB 0.155 37.981 38.000 -0.289 0.000 1.250 291 I HN -0.250 nan 8.210 nan 0.000 0.453 292 K N 0.997 121.183 120.400 -0.356 0.000 2.160 292 K HA -0.154 4.154 4.320 -0.020 0.000 0.206 292 K C 1.030 177.668 176.600 0.063 0.000 1.047 292 K CA 1.320 57.306 56.287 -0.500 0.000 0.930 292 K CB -0.172 31.703 32.500 -1.042 0.000 0.720 292 K HN 0.282 nan 8.250 nan 0.000 0.450 293 N N 0.192 118.894 118.700 0.004 0.000 2.268 293 N HA -0.062 4.666 4.740 -0.020 0.000 0.204 293 N C -0.105 175.494 175.510 0.149 0.000 1.124 293 N CA 0.168 53.271 53.050 0.088 0.000 0.838 293 N CB 0.069 38.544 38.487 -0.020 0.000 0.994 293 N HN 0.250 nan 8.380 nan 0.000 0.489 294 H N 1.462 120.638 119.070 0.176 0.000 2.629 294 H HA 0.086 4.631 4.556 -0.019 0.000 0.357 294 H C 1.351 176.824 175.328 0.242 0.000 1.121 294 H CA 0.602 56.770 56.048 0.199 0.000 1.406 294 H CB 1.267 31.189 29.762 0.266 0.000 1.456 294 H HN 0.090 nan 8.280 nan 0.000 0.579 295 K N 3.950 124.187 120.400 -0.272 0.000 2.113 295 K HA -0.226 4.082 4.320 -0.020 0.000 0.208 295 K C 1.926 178.611 176.600 0.141 0.000 1.047 295 K CA 1.632 57.884 56.287 -0.059 0.000 0.928 295 K CB -1.234 31.175 32.500 -0.151 0.000 0.716 295 K HN 0.817 nan 8.250 nan 0.000 0.446 296 W N -0.479 120.946 121.300 0.210 0.000 2.421 296 W HA 0.075 4.726 4.660 -0.015 0.000 0.270 296 W C 0.546 176.965 176.519 -0.166 0.000 1.233 296 W CA 0.774 58.112 57.345 -0.011 0.000 1.226 296 W CB 0.013 29.406 29.460 -0.112 0.000 1.121 296 W HN 0.220 nan 8.180 nan 0.000 0.579 297 F N -0.258 119.787 119.950 0.159 0.000 2.750 297 F HA 0.345 4.859 4.527 -0.022 0.000 0.297 297 F C 1.766 177.552 175.800 -0.023 0.000 1.138 297 F CA 0.142 58.149 58.000 0.012 0.000 1.346 297 F CB -0.851 38.369 39.000 0.367 0.000 0.965 297 F HN -0.079 nan 8.300 nan 0.000 0.514 298 A N -0.099 122.762 122.820 0.068 0.000 1.897 298 A HA -0.154 4.154 4.320 -0.020 0.000 0.215 298 A C 2.405 179.962 177.584 -0.046 0.000 1.181 298 A CA 2.187 54.243 52.037 0.031 0.000 0.620 298 A CB -1.053 17.945 19.000 -0.004 0.000 0.821 298 A HN 0.383 nan 8.150 nan 0.000 0.443 299 T N -2.171 112.305 114.554 -0.129 0.000 2.915 299 T HA -0.032 4.306 4.350 -0.020 0.000 0.269 299 T C 0.927 175.515 174.700 -0.186 0.000 1.071 299 T CA 1.344 63.350 62.100 -0.157 0.000 1.132 299 T CB -1.088 67.655 68.868 -0.209 0.000 0.878 299 T HN 0.292 nan 8.240 nan 0.000 0.479 300 T N 3.434 117.840 114.554 -0.247 0.000 2.888 300 T HA 0.160 4.498 4.350 -0.020 0.000 0.301 300 T C -0.312 174.095 174.700 -0.488 0.000 1.001 300 T CA -0.233 61.605 62.100 -0.437 0.000 1.147 300 T CB 0.661 69.091 68.868 -0.730 0.000 0.931 300 T HN 0.329 nan 8.240 nan 0.000 0.541 301 D N 2.255 122.430 120.400 -0.375 0.000 2.477 301 D HA 0.108 4.736 4.640 -0.020 0.000 0.239 301 D C 0.270 176.474 176.300 -0.160 0.000 1.102 301 D CA -0.700 53.183 54.000 -0.195 0.000 0.901 301 D CB 0.377 41.135 40.800 -0.071 0.000 1.026 301 D HN 0.621 nan 8.370 nan 0.000 0.515 302 W N 2.879 124.193 121.300 0.022 0.000 2.313 302 W HA -0.158 4.491 4.660 -0.018 0.000 0.293 302 W C 2.017 178.579 176.519 0.072 0.000 1.216 302 W CA 0.440 57.804 57.345 0.031 0.000 1.223 302 W CB -0.258 29.198 29.460 -0.006 0.000 1.138 302 W HN 0.466 nan 8.180 nan 0.000 0.535 303 I N -0.282 120.435 120.570 0.244 0.000 2.876 303 I HA -0.057 4.101 4.170 -0.020 0.000 0.264 303 I C 2.508 178.708 176.117 0.138 0.000 1.204 303 I CA 0.759 62.172 61.300 0.187 0.000 1.485 303 I CB -0.945 37.129 38.000 0.124 0.000 1.103 303 I HN -0.052 nan 8.210 nan 0.000 0.446 304 A N 1.850 124.729 122.820 0.098 0.000 1.902 304 A HA -0.140 4.168 4.320 -0.020 0.000 0.217 304 A C 2.257 179.906 177.584 0.108 0.000 1.181 304 A CA 1.375 53.452 52.037 0.067 0.000 0.623 304 A CB -0.442 18.581 19.000 0.038 0.000 0.818 304 A HN 0.275 nan 8.150 nan 0.000 0.443 305 I N -1.460 119.209 120.570 0.166 0.000 2.202 305 I HA -0.211 3.947 4.170 -0.020 0.000 0.242 305 I C 2.403 178.717 176.117 0.328 0.000 1.091 305 I CA 1.454 62.917 61.300 0.273 0.000 1.368 305 I CB -1.738 36.401 38.000 0.232 0.000 1.058 305 I HN 0.615 nan 8.210 nan 0.000 0.410 306 Y N 2.303 122.691 120.300 0.147 0.000 2.114 306 Y HA -0.335 4.202 4.550 -0.021 0.000 0.282 306 Y C 2.633 178.434 175.900 -0.164 0.000 1.165 306 Y CA 1.849 59.915 58.100 -0.056 0.000 1.148 306 Y CB -0.101 38.266 38.460 -0.154 0.000 0.972 306 Y HN 0.249 nan 8.280 nan 0.000 0.504 307 Q N 0.187 119.785 119.800 -0.336 0.000 2.435 307 Q HA -0.030 4.298 4.340 -0.020 0.000 0.207 307 Q C 0.111 175.931 176.000 -0.300 0.000 0.956 307 Q CA 0.780 56.320 55.803 -0.438 0.000 0.917 307 Q CB 0.093 28.674 28.738 -0.263 0.000 0.997 307 Q HN 0.443 nan 8.270 nan 0.000 0.497 308 R N -1.298 119.086 120.500 -0.194 0.000 3.423 308 R HA -0.174 4.154 4.340 -0.020 0.000 0.271 308 R C 0.386 176.635 176.300 -0.086 0.000 1.093 308 R CA 0.878 56.780 56.100 -0.330 0.000 0.730 308 R CB -2.352 27.469 30.300 -0.797 0.000 1.190 308 R HN 0.268 nan 8.270 nan 0.000 0.437 309 K N 0.137 120.551 120.400 0.023 0.000 2.577 309 K HA 0.384 4.692 4.320 -0.020 0.000 0.210 309 K C 0.198 176.860 176.600 0.102 0.000 1.048 309 K CA 0.605 56.913 56.287 0.035 0.000 1.188 309 K CB 0.801 33.295 32.500 -0.009 0.000 0.910 309 K HN 0.107 nan 8.250 nan 0.000 0.483 310 V N 1.401 121.466 119.914 0.251 0.000 2.495 310 V HA 0.224 4.332 4.120 -0.020 0.000 0.298 310 V C 0.060 176.209 176.094 0.091 0.000 1.031 310 V CA -1.129 61.287 62.300 0.192 0.000 0.871 310 V CB 1.831 33.819 31.823 0.275 0.000 0.988 310 V HN 0.634 nan 8.190 nan 0.000 0.432 311 E N 3.433 123.585 120.200 -0.079 0.000 2.498 311 E HA 0.209 4.547 4.350 -0.020 0.000 0.252 311 E C 0.207 176.519 176.600 -0.479 0.000 1.025 311 E CA -0.184 56.101 56.400 -0.192 0.000 0.938 311 E CB 0.864 30.458 29.700 -0.176 0.000 0.947 311 E HN 0.812 nan 8.360 nan 0.000 0.478 312 A N 5.803 128.309 122.820 -0.523 0.000 2.386 312 A HA 0.226 4.534 4.320 -0.020 0.000 0.248 312 A C -1.751 175.397 177.584 -0.726 0.000 1.082 312 A CA -1.070 50.401 52.037 -0.943 0.000 0.789 312 A CB 0.226 18.927 19.000 -0.499 0.000 1.025 312 A HN 0.573 nan 8.150 nan 0.000 0.490 313 P HA 0.069 nan 4.420 nan 0.000 0.219 313 P C -0.161 177.037 177.300 -0.171 0.000 1.154 313 P CA 0.744 63.565 63.100 -0.466 0.000 0.826 313 P CB 0.201 31.579 31.700 -0.536 0.000 0.795 314 F N 0.712 120.493 119.950 -0.281 0.000 2.518 314 F HA 0.499 5.013 4.527 -0.022 0.000 0.323 314 F C -1.354 174.362 175.800 -0.140 0.000 1.129 314 F CA -1.848 56.055 58.000 -0.162 0.000 0.920 314 F CB 1.109 40.042 39.000 -0.111 0.000 1.160 314 F HN -0.343 nan 8.300 nan 0.000 0.440 315 I N 8.167 128.305 120.570 -0.720 0.000 2.405 315 I HA 0.269 4.427 4.170 -0.020 0.000 0.280 315 I C -2.228 173.331 176.117 -0.930 0.000 1.027 315 I CA -2.307 58.573 61.300 -0.700 0.000 1.161 315 I CB 0.946 38.754 38.000 -0.321 0.000 1.300 315 I HN 0.426 nan 8.210 nan 0.000 0.463 316 P HA 0.055 nan 4.420 nan 0.000 0.264 316 P C -0.044 177.101 177.300 -0.258 0.000 1.183 316 P CA -0.133 62.565 63.100 -0.671 0.000 0.763 316 P CB 0.462 31.916 31.700 -0.410 0.000 0.807 317 K N 1.604 121.952 120.400 -0.086 0.000 2.111 317 K HA 0.453 4.761 4.320 -0.020 0.000 0.249 317 K C 0.280 176.872 176.600 -0.014 0.000 1.157 317 K CA -0.385 55.882 56.287 -0.034 0.000 1.048 317 K CB -1.310 31.201 32.500 0.019 0.000 1.498 317 K HN 0.546 nan 8.250 nan 0.000 0.344 318 F N 0.715 120.643 119.950 -0.036 0.000 2.438 318 F HA 0.576 5.091 4.527 -0.020 0.000 0.356 318 F C 1.192 176.992 175.800 0.001 0.000 1.099 318 F CA -0.770 57.224 58.000 -0.010 0.000 1.185 318 F CB -0.085 38.901 39.000 -0.023 0.000 1.115 318 F HN 0.695 nan 8.300 nan 0.000 0.526 319 K N 3.441 123.851 120.400 0.016 0.000 3.192 319 K HA 0.538 4.846 4.320 -0.020 0.000 0.269 319 K C 1.130 177.734 176.600 0.006 0.000 1.270 319 K CA 0.404 56.698 56.287 0.012 0.000 1.249 319 K CB -0.753 31.759 32.500 0.019 0.000 1.528 319 K HN 2.884 nan 8.250 nan 0.000 0.360 320 G N 1.485 110.287 108.800 0.003 0.000 2.692 320 G HA2 -0.210 3.738 3.960 -0.020 0.000 0.248 320 G HA3 -0.210 3.738 3.960 -0.020 0.000 0.248 320 G C -2.167 172.721 174.900 -0.019 0.000 1.340 320 G CA -0.235 44.862 45.100 -0.005 0.000 0.896 320 G HN 0.667 nan 8.290 nan 0.000 0.570 321 P HA 0.438 nan 4.420 nan 0.000 0.267 321 P C 1.026 178.082 177.300 -0.407 0.000 1.205 321 P CA 1.810 64.774 63.100 -0.226 0.000 0.765 321 P CB 0.572 32.150 31.700 -0.204 0.000 0.828 322 G N 2.467 110.938 108.800 -0.548 0.000 2.498 322 G HA2 -0.265 3.683 3.960 -0.020 0.000 0.245 322 G HA3 -0.265 3.683 3.960 -0.020 0.000 0.245 322 G C 0.360 175.164 174.900 -0.160 0.000 1.204 322 G CA 0.184 44.998 45.100 -0.476 0.000 0.933 322 G HN 0.688 nan 8.290 nan 0.000 0.574 323 D N 0.765 121.112 120.400 -0.089 0.000 2.886 323 D HA 0.550 5.177 4.640 -0.020 0.000 0.226 323 D C 1.966 178.272 176.300 0.009 0.000 1.117 323 D CA 2.152 56.145 54.000 -0.011 0.000 1.121 323 D CB -1.466 39.337 40.800 0.006 0.000 1.186 323 D HN 1.566 nan 8.370 nan 0.000 0.440 324 T N -1.178 113.390 114.554 0.022 0.000 2.544 324 T HA 0.316 4.654 4.350 -0.020 0.000 0.264 324 T C 1.415 176.138 174.700 0.038 0.000 1.096 324 T CA 2.683 64.802 62.100 0.031 0.000 1.181 324 T CB -0.405 68.494 68.868 0.052 0.000 0.864 324 T HN 1.744 nan 8.240 nan 0.000 0.415 325 S N -2.167 113.565 115.700 0.053 0.000 2.756 325 S HA 0.659 5.117 4.470 -0.020 0.000 0.295 325 S C 0.349 174.987 174.600 0.064 0.000 0.945 325 S CA 0.551 58.782 58.200 0.051 0.000 0.838 325 S CB -0.836 62.390 63.200 0.042 0.000 1.042 325 S HN 2.282 nan 8.310 nan 0.000 0.467 326 N N -0.318 118.417 118.700 0.058 0.000 1.534 326 N HA 0.605 5.333 4.740 -0.020 0.000 0.178 326 N C 0.930 176.483 175.510 0.071 0.000 0.895 326 N CA 2.133 55.219 53.050 0.061 0.000 1.056 326 N CB -2.262 36.268 38.487 0.071 0.000 1.374 326 N HN 3.107 nan 8.380 nan 0.000 0.513 327 A N -1.298 121.572 122.820 0.084 0.000 5.920 327 A HA 0.407 4.715 4.320 -0.020 0.000 0.242 327 A C -0.182 177.436 177.584 0.057 0.000 2.290 327 A CA 2.426 54.523 52.037 0.100 0.000 0.705 327 A CB -1.738 17.339 19.000 0.128 0.000 0.960 327 A HN 3.011 nan 8.150 nan 0.000 0.345 328 D N -0.591 119.832 120.400 0.037 0.000 2.753 328 D HA 0.576 5.204 4.640 -0.020 0.000 0.224 328 D C -1.580 174.609 176.300 -0.185 0.000 1.213 328 D CA -0.269 53.675 54.000 -0.093 0.000 0.833 328 D CB 0.994 41.694 40.800 -0.166 0.000 1.607 328 D HN 0.536 nan 8.370 nan 0.000 0.463 329 D N 1.072 121.343 120.400 -0.215 0.000 2.249 329 D HA 0.257 4.885 4.640 -0.020 0.000 0.246 329 D C -0.526 175.614 176.300 -0.267 0.000 1.114 329 D CA 0.028 53.941 54.000 -0.144 0.000 0.854 329 D CB 0.803 41.576 40.800 -0.045 0.000 1.132 329 D HN 0.348 nan 8.370 nan 0.000 0.461 330 Y N -0.230 120.092 120.300 0.038 0.000 2.621 330 Y HA 0.230 4.768 4.550 -0.020 0.000 0.334 330 Y C 0.715 176.633 175.900 0.031 0.000 1.074 330 Y CA -1.430 56.691 58.100 0.034 0.000 1.149 330 Y CB 0.758 39.239 38.460 0.035 0.000 1.302 330 Y HN 0.179 nan 8.280 nan 0.000 0.501 331 E N 1.196 121.520 120.200 0.207 0.000 2.292 331 E HA 0.008 4.345 4.350 -0.020 0.000 0.265 331 E C -0.871 175.794 176.600 0.109 0.000 1.093 331 E CA -0.049 56.423 56.400 0.120 0.000 0.922 331 E CB 0.244 30.001 29.700 0.094 0.000 1.001 331 E HN 0.390 nan 8.360 nan 0.000 0.444 332 E N 4.516 124.770 120.200 0.090 0.000 1.855 332 E HA -0.031 4.307 4.350 -0.020 0.000 0.259 332 E C -0.680 175.952 176.600 0.052 0.000 1.229 332 E CA 0.150 56.593 56.400 0.071 0.000 1.042 332 E CB -0.200 29.538 29.700 0.063 0.000 1.079 332 E HN 0.380 nan 8.360 nan 0.000 0.434 333 E N 2.389 122.615 120.200 0.044 0.000 2.360 333 E HA 0.018 4.356 4.350 -0.020 0.000 0.269 333 E C 0.037 176.655 176.600 0.029 0.000 1.022 333 E CA -0.271 56.149 56.400 0.033 0.000 0.887 333 E CB 0.570 30.283 29.700 0.022 0.000 0.990 333 E HN 0.452 nan 8.360 nan 0.000 0.426 334 E N 1.642 121.860 120.200 0.030 0.000 2.390 334 E HA 0.234 4.572 4.350 -0.020 0.000 0.261 334 E C 0.143 176.762 176.600 0.032 0.000 1.076 334 E CA -0.297 56.123 56.400 0.033 0.000 0.905 334 E CB 0.321 30.040 29.700 0.031 0.000 0.984 334 E HN 0.427 nan 8.360 nan 0.000 0.427 335 I N -0.576 120.021 120.570 0.045 0.000 2.371 335 I HA 0.478 4.636 4.170 -0.020 0.000 0.282 335 I C -0.558 175.596 176.117 0.063 0.000 1.031 335 I CA -1.397 59.936 61.300 0.055 0.000 1.180 335 I CB 0.671 38.728 38.000 0.096 0.000 1.336 335 I HN 0.435 nan 8.210 nan 0.000 0.467 336 R N 4.969 125.495 120.500 0.044 0.000 2.500 336 R HA 0.821 5.149 4.340 -0.020 0.000 0.277 336 R C -0.936 175.394 176.300 0.051 0.000 1.026 336 R CA -0.646 55.479 56.100 0.043 0.000 1.058 336 R CB 1.363 31.680 30.300 0.028 0.000 1.078 336 R HN 0.432 nan 8.270 nan 0.000 0.509 340 N N 2.760 121.474 118.700 0.023 0.000 2.240 340 N HA 0.332 5.060 4.740 -0.020 0.000 0.302 340 N C -1.180 174.347 175.510 0.029 0.000 1.106 340 N CA -0.361 52.704 53.050 0.024 0.000 0.778 340 N CB 2.748 41.248 38.487 0.022 0.000 1.431 340 N HN 0.278 nan 8.380 nan 0.000 0.479 341 E N 1.508 121.728 120.200 0.033 0.000 2.289 341 E HA 0.071 4.409 4.350 -0.020 0.000 0.278 341 E C -0.814 175.811 176.600 0.041 0.000 1.032 341 E CA -0.229 56.195 56.400 0.040 0.000 0.854 341 E CB 0.531 30.258 29.700 0.046 0.000 1.046 341 E HN 0.133 nan 8.360 nan 0.000 0.409 342 K N 3.625 124.050 120.400 0.041 0.000 2.293 342 K HA 0.235 4.543 4.320 -0.020 0.000 0.267 342 K C -0.468 176.185 176.600 0.089 0.000 1.010 342 K CA -0.527 55.789 56.287 0.048 0.000 0.875 342 K CB 0.926 33.441 32.500 0.025 0.000 1.106 342 K HN 0.714 nan 8.250 nan 0.000 0.450 343 C N 2.114 121.479 119.300 0.110 0.000 4.545 343 C HA -0.130 4.318 4.460 -0.020 0.000 0.300 343 C C 1.936 177.037 174.990 0.184 0.000 1.337 343 C CA 0.369 59.487 59.018 0.167 0.000 2.032 343 C CB -2.318 25.614 27.740 0.320 0.000 1.236 343 C HN 1.077 nan 8.230 nan 0.000 0.774 344 G N 1.133 110.001 108.800 0.114 0.000 2.587 344 G HA2 -0.034 3.914 3.960 -0.020 0.000 0.217 344 G HA3 -0.034 3.914 3.960 -0.020 0.000 0.217 344 G C 1.606 176.559 174.900 0.089 0.000 1.240 344 G CA 2.754 47.916 45.100 0.104 0.000 0.794 344 G HN 1.180 nan 8.290 nan 0.000 0.580 345 K N 0.502 120.928 120.400 0.043 0.000 2.044 345 K HA -0.163 4.145 4.320 -0.020 0.000 0.210 345 K C 2.249 178.827 176.600 -0.036 0.000 1.049 345 K CA 2.312 58.605 56.287 0.009 0.000 0.927 345 K CB -0.926 31.570 32.500 -0.007 0.000 0.713 345 K HN 0.524 nan 8.250 nan 0.000 0.443 346 E N -0.218 119.928 120.200 -0.090 0.000 2.026 346 E HA -0.129 4.209 4.350 -0.020 0.000 0.206 346 E C 1.564 177.914 176.600 -0.418 0.000 1.028 346 E CA 2.087 58.294 56.400 -0.322 0.000 0.845 346 E CB -0.425 28.972 29.700 -0.505 0.000 0.772 346 E HN 0.690 nan 8.360 nan 0.000 0.462 347 F N 0.720 120.702 119.950 0.052 0.000 2.676 347 F HA 0.143 4.658 4.527 -0.020 0.000 0.300 347 F C 1.722 177.594 175.800 0.120 0.000 1.160 347 F CA 0.131 58.190 58.000 0.098 0.000 1.401 347 F CB -0.387 38.646 39.000 0.055 0.000 1.037 347 F HN -0.080 nan 8.300 nan 0.000 0.522 348 T N 0.377 115.026 114.554 0.157 0.000 2.714 348 T HA -0.303 4.035 4.350 -0.020 0.000 0.268 348 T C 1.817 176.599 174.700 0.136 0.000 1.036 348 T CA 2.181 64.358 62.100 0.128 0.000 1.148 348 T CB -0.309 68.595 68.868 0.060 0.000 0.856 348 T HN 0.623 nan 8.240 nan 0.000 0.462 349 E N -0.156 120.117 120.200 0.121 0.000 2.489 349 E HA 0.116 4.454 4.350 -0.020 0.000 0.193 349 E C 0.794 177.467 176.600 0.122 0.000 1.057 349 E CA -0.361 56.086 56.400 0.078 0.000 0.866 349 E CB -0.213 29.491 29.700 0.006 0.000 0.916 349 E HN 0.449 nan 8.360 nan 0.000 0.500 350 F N 0.000 120.017 119.950 0.112 0.000 2.286 350 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 350 F CA 0.000 58.072 58.000 0.119 0.000 1.383 350 F CB 0.000 39.108 39.000 0.181 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574