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 1dcu_1_B DATA FIRST_RESID 17 DATA SEQUENCE EIITLTSWLL QQEQKGIIDA ELTIVLSSIS MACKQIASLV QRANISNLXX DATA SEQUENCE XXXXXXXXXE DQKKLDVISN EVFSNCLRSS GRTGIIASEE EDVPVAVEES DATA SEQUENCE YSGNYIVVFD PLDGSSNLDA AVSTGSIFGI YSPNDEcLPX XXXXXXDNTL DATA SEQUENCE GTEEQRcIVN VCQPGSNLLA AGYCMYSSSV IFVLTIGKGV FVFTLDPLYG DATA SEQUENCE EFVLTQENLQ IPKSGKIYSF NEGNYKLWDE NLKKYIDDLK EPGPSGKPYS DATA SEQUENCE ARYIGSLVGD FHRTLLYGGI YGYPRDKKSK NGKLRLLYEC APMSFIVEQA DATA SEQUENCE GGKGSDGHQR VLDIQPTEIH QRVPLYIGST EEVEKVEKYL A 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.615 176.600 0.024 0.000 1.382 17 E CA 0.000 56.410 56.400 0.017 0.000 0.976 17 E CB 0.000 29.714 29.700 0.023 0.000 0.812 18 I N 2.857 123.437 120.570 0.017 0.000 2.312 18 I HA 0.478 4.648 4.170 -0.000 0.000 0.291 18 I C 0.275 176.423 176.117 0.050 0.000 1.031 18 I CA -0.613 60.702 61.300 0.025 0.000 1.293 18 I CB 1.114 39.111 38.000 -0.004 0.000 1.403 18 I HN 0.735 nan 8.210 nan 0.000 0.484 19 I N 7.252 127.875 120.570 0.088 0.000 2.336 19 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 19 I C 0.614 176.842 176.117 0.184 0.000 0.991 19 I CA -0.108 61.277 61.300 0.142 0.000 1.227 19 I CB 1.270 39.388 38.000 0.196 0.000 1.366 19 I HN 0.623 nan 8.210 nan 0.000 0.466 20 T N 3.757 118.415 114.554 0.173 0.000 2.816 20 T HA 0.157 4.507 4.350 -0.000 0.000 0.282 20 T C 0.950 175.803 174.700 0.255 0.000 0.993 20 T CA -0.617 61.597 62.100 0.190 0.000 0.994 20 T CB 1.437 70.371 68.868 0.111 0.000 1.025 20 T HN 0.700 nan 8.240 nan 0.000 0.529 21 L N 1.033 122.351 121.223 0.158 0.000 2.083 21 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 21 L C 2.554 179.437 176.870 0.021 0.000 1.083 21 L CA 2.050 56.818 54.840 -0.120 0.000 0.752 21 L CB -1.462 40.256 42.059 -0.568 0.000 0.899 21 L HN 0.927 nan 8.230 nan 0.000 0.433 22 T N -0.738 113.832 114.554 0.027 0.000 2.746 22 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 22 T C 1.950 176.690 174.700 0.067 0.000 1.039 22 T CA 1.664 63.779 62.100 0.024 0.000 1.142 22 T CB -0.285 68.591 68.868 0.012 0.000 0.866 22 T HN 0.457 nan 8.240 nan 0.000 0.444 23 S N 0.112 115.875 115.700 0.106 0.000 2.356 23 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 23 S C 1.555 176.230 174.600 0.125 0.000 1.032 23 S CA 1.197 59.456 58.200 0.098 0.000 1.005 23 S CB -0.530 62.735 63.200 0.108 0.000 0.867 23 S HN 0.681 nan 8.310 nan 0.000 0.449 24 W N 2.278 123.599 121.300 0.035 0.000 2.321 24 W HA -0.098 4.562 4.660 0.000 0.000 0.306 24 W C 1.713 178.220 176.519 -0.020 0.000 1.217 24 W CA 1.201 58.572 57.345 0.044 0.000 1.257 24 W CB -0.401 29.174 29.460 0.192 0.000 1.145 24 W HN 0.197 nan 8.180 nan 0.000 0.509 25 L N -0.165 121.131 121.223 0.123 0.000 2.156 25 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 25 L C 2.361 179.141 176.870 -0.149 0.000 1.095 25 L CA 0.940 55.746 54.840 -0.056 0.000 0.770 25 L CB -0.735 41.346 42.059 0.038 0.000 0.914 25 L HN 0.058 nan 8.230 nan 0.000 0.439 26 L N -1.039 120.130 121.223 -0.090 0.000 2.156 26 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 26 L C 2.541 179.335 176.870 -0.128 0.000 1.095 26 L CA 0.899 55.686 54.840 -0.088 0.000 0.770 26 L CB -0.382 41.650 42.059 -0.045 0.000 0.914 26 L HN 0.305 nan 8.230 nan 0.000 0.439 27 Q N -0.476 119.221 119.800 -0.173 0.000 2.079 27 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 27 Q C 2.290 178.116 176.000 -0.291 0.000 0.974 27 Q CA 1.142 56.820 55.803 -0.208 0.000 0.840 27 Q CB -0.007 28.590 28.738 -0.236 0.000 0.898 27 Q HN 0.443 nan 8.270 nan 0.000 0.430 28 Q N 0.464 119.994 119.800 -0.450 0.000 2.167 28 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 28 Q C 1.749 177.601 176.000 -0.247 0.000 0.970 28 Q CA 0.970 56.508 55.803 -0.441 0.000 0.855 28 Q CB -0.167 28.189 28.738 -0.636 0.000 0.911 28 Q HN 0.404 nan 8.270 nan 0.000 0.438 29 E N 0.829 120.911 120.200 -0.196 0.000 2.285 29 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 29 E C 1.818 178.362 176.600 -0.092 0.000 0.997 29 E CA 0.533 56.862 56.400 -0.119 0.000 0.845 29 E CB 0.298 29.943 29.700 -0.091 0.000 0.782 29 E HN 0.481 nan 8.360 nan 0.000 0.491 30 Q N 0.672 120.408 119.800 -0.106 0.000 2.137 30 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 30 Q C 1.276 177.231 176.000 -0.075 0.000 0.960 30 Q CA 0.775 56.532 55.803 -0.078 0.000 0.847 30 Q CB 0.117 28.811 28.738 -0.072 0.000 0.915 30 Q HN 0.018 nan 8.270 nan 0.000 0.448 31 K N -0.006 120.336 120.400 -0.096 0.000 2.569 31 K HA 0.071 4.391 4.320 -0.000 0.000 0.193 31 K C 0.770 177.331 176.600 -0.065 0.000 1.026 31 K CA 0.424 56.663 56.287 -0.080 0.000 1.093 31 K CB -0.027 32.413 32.500 -0.100 0.000 0.849 31 K HN 0.496 nan 8.250 nan 0.000 0.509 32 G N 2.174 110.937 108.800 -0.060 0.000 2.200 32 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 32 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 32 G C 0.748 175.626 174.900 -0.038 0.000 0.993 32 G CA 0.695 45.771 45.100 -0.040 0.000 0.701 32 G HN 0.579 nan 8.290 nan 0.000 0.524 33 I N 0.031 120.563 120.570 -0.063 0.000 2.614 33 I HA 0.253 4.423 4.170 -0.000 0.000 0.258 33 I C 1.115 177.212 176.117 -0.033 0.000 1.189 33 I CA 1.209 62.480 61.300 -0.047 0.000 1.462 33 I CB -0.052 37.904 38.000 -0.074 0.000 1.092 33 I HN 0.466 nan 8.210 nan 0.000 0.442 34 I N -2.346 118.192 120.570 -0.054 0.000 2.802 34 I HA 0.491 4.661 4.170 -0.000 0.000 0.298 34 I C -0.977 175.125 176.117 -0.026 0.000 1.176 34 I CA -1.053 60.226 61.300 -0.034 0.000 1.025 34 I CB 1.524 39.487 38.000 -0.062 0.000 1.243 34 I HN -0.210 nan 8.210 nan 0.000 0.424 35 D N 2.712 123.118 120.400 0.010 0.000 2.398 35 D HA 0.463 5.103 4.640 -0.000 0.000 0.247 35 D C 0.987 177.291 176.300 0.007 0.000 1.227 35 D CA 0.317 54.338 54.000 0.034 0.000 0.980 35 D CB 2.062 42.934 40.800 0.120 0.000 1.106 35 D HN 0.722 nan 8.370 nan 0.000 0.493 36 A N 1.282 124.112 122.820 0.017 0.000 1.897 36 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 36 A C 1.957 179.544 177.584 0.006 0.000 1.181 36 A CA 1.677 53.714 52.037 0.001 0.000 0.620 36 A CB -0.654 18.350 19.000 0.007 0.000 0.821 36 A HN 0.784 nan 8.150 nan 0.000 0.443 37 E N -0.626 119.603 120.200 0.049 0.000 2.049 37 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 37 E C 1.889 178.476 176.600 -0.022 0.000 1.007 37 E CA 1.560 58.005 56.400 0.076 0.000 0.809 37 E CB -0.198 29.630 29.700 0.213 0.000 0.749 37 E HN 0.423 nan 8.360 nan 0.000 0.450 38 L N 0.749 121.899 121.223 -0.121 0.000 2.093 38 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 38 L C 2.237 178.996 176.870 -0.185 0.000 1.085 38 L CA 1.988 56.608 54.840 -0.368 0.000 0.755 38 L CB -0.823 40.962 42.059 -0.456 0.000 0.904 38 L HN 0.126 nan 8.230 nan 0.000 0.435 39 T N -0.016 114.475 114.554 -0.105 0.000 2.684 39 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 39 T C 2.005 176.660 174.700 -0.076 0.000 1.036 39 T CA 2.088 64.141 62.100 -0.078 0.000 1.148 39 T CB -0.355 68.475 68.868 -0.063 0.000 0.863 39 T HN 0.318 nan 8.240 nan 0.000 0.436 40 I N 0.708 121.236 120.570 -0.069 0.000 2.163 40 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 40 I C 2.517 178.577 176.117 -0.096 0.000 1.085 40 I CA 1.033 62.292 61.300 -0.068 0.000 1.347 40 I CB -0.537 37.437 38.000 -0.044 0.000 1.044 40 I HN 0.094 nan 8.210 nan 0.000 0.408 41 V N 1.118 120.964 119.914 -0.114 0.000 2.255 41 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 41 V C 2.410 178.424 176.094 -0.133 0.000 1.051 41 V CA 1.954 64.173 62.300 -0.135 0.000 1.018 41 V CB -0.613 31.117 31.823 -0.154 0.000 0.641 41 V HN 0.369 nan 8.190 nan 0.000 0.445 42 L N -0.155 121.003 121.223 -0.108 0.000 2.042 42 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 42 L C 2.710 179.513 176.870 -0.111 0.000 1.076 42 L CA 1.953 56.751 54.840 -0.071 0.000 0.749 42 L CB -0.628 41.433 42.059 0.004 0.000 0.893 42 L HN 0.395 nan 8.230 nan 0.000 0.432 43 S N -0.887 114.747 115.700 -0.111 0.000 2.371 43 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 43 S C 2.168 176.689 174.600 -0.131 0.000 1.029 43 S CA 1.532 59.658 58.200 -0.124 0.000 0.978 43 S CB -0.027 63.120 63.200 -0.089 0.000 0.833 43 S HN 0.400 nan 8.310 nan 0.000 0.466 44 S N 1.303 116.923 115.700 -0.134 0.000 2.399 44 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 44 S C 1.694 176.192 174.600 -0.170 0.000 1.022 44 S CA 1.182 59.288 58.200 -0.156 0.000 0.983 44 S CB -0.369 62.718 63.200 -0.189 0.000 0.803 44 S HN 0.512 nan 8.310 nan 0.000 0.480 45 I N 1.806 122.273 120.570 -0.172 0.000 2.252 45 I HA -0.169 4.000 4.170 -0.000 0.000 0.245 45 I C 2.697 178.786 176.117 -0.045 0.000 1.102 45 I CA 1.364 62.578 61.300 -0.142 0.000 1.385 45 I CB -0.380 37.456 38.000 -0.273 0.000 1.064 45 I HN 0.388 nan 8.210 nan 0.000 0.414 46 S N 0.681 116.274 115.700 -0.178 0.000 2.406 46 S HA -0.213 4.257 4.470 -0.000 0.000 0.228 46 S C 2.010 176.610 174.600 -0.001 0.000 1.020 46 S CA 0.959 58.979 58.200 -0.299 0.000 0.965 46 S CB -0.399 62.368 63.200 -0.721 0.000 0.798 46 S HN 0.342 nan 8.310 nan 0.000 0.488 47 M N 2.798 122.377 119.600 -0.035 0.000 2.175 47 M HA 0.272 4.752 4.480 -0.000 0.000 0.264 47 M C 2.147 178.465 176.300 0.030 0.000 1.063 47 M CA 1.431 56.728 55.300 -0.005 0.000 1.119 47 M CB -1.168 31.405 32.600 -0.046 0.000 1.377 47 M HN 0.384 nan 8.290 nan 0.000 0.415 48 A N -0.810 122.022 122.820 0.020 0.000 1.933 48 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 48 A C 2.293 180.008 177.584 0.219 0.000 1.175 48 A CA 1.861 53.945 52.037 0.078 0.000 0.628 48 A CB -1.541 17.462 19.000 0.004 0.000 0.814 48 A HN 0.710 nan 8.150 nan 0.000 0.444 49 C N -0.728 118.767 119.300 0.326 0.000 2.435 49 C HA -0.010 4.450 4.460 -0.000 0.000 0.279 49 C C 2.594 177.848 174.990 0.439 0.000 1.321 49 C CA 1.067 60.397 59.018 0.520 0.000 1.752 49 C CB -1.001 27.142 27.740 0.672 0.000 1.959 49 C HN 0.600 nan 8.230 nan 0.000 0.500 50 K N 0.561 121.129 120.400 0.279 0.000 2.155 50 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 50 K C 2.184 178.823 176.600 0.065 0.000 1.052 50 K CA 1.087 57.450 56.287 0.126 0.000 0.948 50 K CB -0.149 32.353 32.500 0.004 0.000 0.728 50 K HN 0.618 nan 8.250 nan 0.000 0.448 51 Q N 0.460 120.301 119.800 0.068 0.000 2.123 51 Q HA -0.045 4.295 4.340 -0.000 0.000 0.199 51 Q C 2.090 178.090 176.000 -0.001 0.000 0.966 51 Q CA 1.000 56.817 55.803 0.024 0.000 0.845 51 Q CB -0.033 28.717 28.738 0.021 0.000 0.907 51 Q HN 0.306 nan 8.270 nan 0.000 0.439 52 I N 0.990 121.570 120.570 0.017 0.000 2.252 52 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 52 I C 2.493 178.397 176.117 -0.355 0.000 1.102 52 I CA 0.817 62.051 61.300 -0.110 0.000 1.385 52 I CB -0.475 37.514 38.000 -0.019 0.000 1.064 52 I HN 0.152 nan 8.210 nan 0.000 0.414 53 A N 0.066 122.692 122.820 -0.323 0.000 1.884 53 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 53 A C 2.506 180.002 177.584 -0.148 0.000 1.197 53 A CA 2.576 54.437 52.037 -0.292 0.000 0.637 53 A CB -1.072 18.003 19.000 0.126 0.000 0.827 53 A HN 0.399 nan 8.150 nan 0.000 0.450 54 S N -0.725 114.930 115.700 -0.076 0.000 2.370 54 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 54 S C 1.918 176.482 174.600 -0.060 0.000 1.033 54 S CA 1.526 59.696 58.200 -0.050 0.000 1.011 54 S CB -0.525 62.655 63.200 -0.034 0.000 0.852 54 S HN 0.478 nan 8.310 nan 0.000 0.457 55 L N 0.604 121.780 121.223 -0.079 0.000 2.017 55 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 55 L C 2.480 179.307 176.870 -0.072 0.000 1.073 55 L CA 1.102 55.903 54.840 -0.065 0.000 0.745 55 L CB -0.703 41.319 42.059 -0.061 0.000 0.894 55 L HN 0.216 nan 8.230 nan 0.000 0.432 56 V N -0.362 119.478 119.914 -0.124 0.000 2.332 56 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 56 V C 2.443 178.511 176.094 -0.043 0.000 1.055 56 V CA 1.805 64.046 62.300 -0.099 0.000 1.038 56 V CB -0.465 31.248 31.823 -0.183 0.000 0.651 56 V HN 0.505 nan 8.190 nan 0.000 0.450 57 Q N -0.790 118.986 119.800 -0.039 0.000 2.172 57 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 57 Q C 2.170 178.164 176.000 -0.009 0.000 0.964 57 Q CA 1.087 56.885 55.803 -0.009 0.000 0.855 57 Q CB -0.027 28.709 28.738 -0.004 0.000 0.918 57 Q HN 0.534 nan 8.270 nan 0.000 0.444 58 R N -0.671 119.818 120.500 -0.017 0.000 2.362 58 R HA 0.257 4.597 4.340 -0.000 0.000 0.227 58 R C 1.791 178.085 176.300 -0.010 0.000 0.905 58 R CA 0.383 56.476 56.100 -0.012 0.000 1.067 58 R CB 0.330 30.621 30.300 -0.015 0.000 1.078 58 R HN 0.114 nan 8.270 nan 0.000 0.516 59 A N 1.918 124.730 122.820 -0.012 0.000 1.927 59 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 59 A C 1.641 179.223 177.584 -0.003 0.000 1.185 59 A CA 1.766 53.798 52.037 -0.008 0.000 0.639 59 A CB -0.378 18.618 19.000 -0.007 0.000 0.820 59 A HN 0.247 nan 8.150 nan 0.000 0.451 60 N N -0.127 118.572 118.700 -0.001 0.000 2.188 60 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 60 N C 1.609 177.119 175.510 0.000 0.000 1.018 60 N CA 1.490 54.541 53.050 0.001 0.000 0.858 60 N CB -0.435 38.054 38.487 0.003 0.000 0.989 60 N HN 0.625 nan 8.380 nan 0.000 0.426 61 I N 0.896 121.465 120.570 -0.002 0.000 2.202 61 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 61 I C 2.655 178.770 176.117 -0.003 0.000 1.091 61 I CA 1.240 62.538 61.300 -0.003 0.000 1.368 61 I CB -0.626 37.371 38.000 -0.004 0.000 1.058 61 I HN 0.135 nan 8.210 nan 0.000 0.410 62 S N 1.223 116.921 115.700 -0.004 0.000 2.370 62 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 62 S C 1.916 176.515 174.600 -0.001 0.000 1.033 62 S CA 1.718 59.916 58.200 -0.003 0.000 1.011 62 S CB -0.566 62.631 63.200 -0.005 0.000 0.852 62 S HN 0.363 nan 8.310 nan 0.000 0.457 63 N N 0.985 119.685 118.700 -0.000 0.000 2.550 63 N HA 0.118 4.858 4.740 -0.000 0.000 0.186 63 N C 0.545 176.056 175.510 0.002 0.000 1.110 63 N CA 0.119 53.170 53.050 0.001 0.000 0.912 63 N CB -0.292 38.196 38.487 0.003 0.000 0.968 63 N HN 0.521 nan 8.380 nan 0.000 0.448 77 D N 0.444 120.849 120.400 0.009 0.000 2.896 77 D HA 0.568 5.208 4.640 -0.000 0.000 0.241 77 D C 0.674 176.981 176.300 0.012 0.000 1.188 77 D CA -0.025 53.981 54.000 0.011 0.000 0.879 77 D CB 1.821 42.627 40.800 0.010 0.000 1.553 77 D HN 0.350 nan 8.370 nan 0.000 0.515 78 Q N 0.798 120.607 119.800 0.014 0.000 2.167 78 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 78 Q C 2.422 178.431 176.000 0.015 0.000 0.970 78 Q CA 3.120 58.932 55.803 0.016 0.000 0.855 78 Q CB -0.208 28.542 28.738 0.019 0.000 0.911 78 Q HN 0.662 nan 8.270 nan 0.000 0.438 79 K N 0.367 120.775 120.400 0.012 0.000 2.057 79 K HA -0.083 4.236 4.320 -0.000 0.000 0.207 79 K C 2.224 178.831 176.600 0.012 0.000 1.049 79 K CA 1.997 58.290 56.287 0.010 0.000 0.931 79 K CB -1.552 30.952 32.500 0.008 0.000 0.714 79 K HN 0.490 nan 8.250 nan 0.000 0.440 80 K N 0.380 120.788 120.400 0.012 0.000 2.097 80 K HA 0.182 4.502 4.320 -0.000 0.000 0.205 80 K C 2.231 178.841 176.600 0.017 0.000 1.050 80 K CA 1.408 57.703 56.287 0.013 0.000 0.938 80 K CB -0.756 31.751 32.500 0.011 0.000 0.718 80 K HN 0.243 nan 8.250 nan 0.000 0.442 81 L N 1.936 123.168 121.223 0.015 0.000 2.083 81 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 81 L C 1.702 178.589 176.870 0.029 0.000 1.083 81 L CA 1.842 56.692 54.840 0.016 0.000 0.752 81 L CB -0.443 41.622 42.059 0.010 0.000 0.899 81 L HN 0.436 nan 8.230 nan 0.000 0.433 82 D N -1.139 119.277 120.400 0.028 0.000 2.133 82 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 82 D C 2.319 178.648 176.300 0.049 0.000 0.997 82 D CA 1.525 55.546 54.000 0.034 0.000 0.840 82 D CB -0.134 40.676 40.800 0.016 0.000 0.947 82 D HN 0.209 nan 8.370 nan 0.000 0.452 83 V N 0.871 120.808 119.914 0.039 0.000 2.323 83 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 83 V C 2.520 178.648 176.094 0.058 0.000 1.041 83 V CA 1.019 63.346 62.300 0.045 0.000 1.025 83 V CB -0.318 31.523 31.823 0.030 0.000 0.656 83 V HN 0.164 nan 8.190 nan 0.000 0.451 84 I N 0.095 120.694 120.570 0.048 0.000 2.226 84 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 84 I C 2.554 178.717 176.117 0.076 0.000 1.100 84 I CA 1.547 62.876 61.300 0.049 0.000 1.374 84 I CB -0.436 37.583 38.000 0.031 0.000 1.057 84 I HN 0.228 nan 8.210 nan 0.000 0.413 85 S N 0.744 116.501 115.700 0.094 0.000 2.382 85 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 85 S C 1.784 176.522 174.600 0.230 0.000 1.027 85 S CA 1.226 59.518 58.200 0.154 0.000 0.991 85 S CB -0.375 62.923 63.200 0.163 0.000 0.823 85 S HN 0.441 nan 8.310 nan 0.000 0.469 86 N N 1.257 120.077 118.700 0.199 0.000 2.166 86 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 86 N C 1.696 177.331 175.510 0.208 0.000 1.019 86 N CA 0.921 54.107 53.050 0.226 0.000 0.856 86 N CB -0.300 38.276 38.487 0.149 0.000 0.993 86 N HN 0.579 nan 8.380 nan 0.000 0.426 87 E N 0.229 120.509 120.200 0.133 0.000 2.106 87 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 87 E C 1.705 178.346 176.600 0.067 0.000 0.984 87 E CA 0.575 57.028 56.400 0.087 0.000 0.806 87 E CB 0.234 29.969 29.700 0.059 0.000 0.750 87 E HN 0.014 nan 8.360 nan 0.000 0.458 88 V N 0.924 120.887 119.914 0.082 0.000 2.427 88 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 88 V C 1.990 178.092 176.094 0.013 0.000 1.051 88 V CA 1.665 63.992 62.300 0.044 0.000 1.048 88 V CB -0.605 31.255 31.823 0.062 0.000 0.666 88 V HN 0.350 nan 8.190 nan 0.000 0.456 89 F N 1.574 121.468 119.950 -0.094 0.000 2.065 89 F HA -0.248 4.279 4.527 0.000 0.000 0.298 89 F C 2.612 178.301 175.800 -0.185 0.000 1.112 89 F CA 2.139 59.984 58.000 -0.258 0.000 1.212 89 F CB -0.576 38.175 39.000 -0.415 0.000 0.975 89 F HN 0.102 nan 8.300 nan 0.000 0.476 90 S N 0.851 116.475 115.700 -0.126 0.000 2.359 90 S HA -0.249 4.221 4.470 -0.000 0.000 0.223 90 S C 1.751 176.231 174.600 -0.199 0.000 1.039 90 S CA 1.543 59.648 58.200 -0.159 0.000 1.042 90 S CB -0.645 62.558 63.200 0.004 0.000 0.915 90 S HN 0.472 nan 8.310 nan 0.000 0.439 91 N N 1.000 119.624 118.700 -0.125 0.000 2.069 91 N HA -0.073 4.667 4.740 -0.000 0.000 0.191 91 N C 1.767 177.185 175.510 -0.154 0.000 1.031 91 N CA 1.268 54.255 53.050 -0.104 0.000 0.852 91 N CB -0.849 37.601 38.487 -0.061 0.000 1.018 91 N HN 0.396 nan 8.380 nan 0.000 0.423 92 C N -0.013 119.160 119.300 -0.212 0.000 2.456 92 C HA 0.109 4.569 4.460 -0.000 0.000 0.279 92 C C 2.079 176.872 174.990 -0.327 0.000 1.427 92 C CA -0.009 58.869 59.018 -0.233 0.000 1.778 92 C CB -1.023 26.582 27.740 -0.225 0.000 1.842 92 C HN 0.285 nan 8.230 nan 0.000 0.531 93 L N 0.147 121.079 121.223 -0.485 0.000 2.728 93 L HA 0.235 4.575 4.340 -0.000 0.000 0.238 93 L C 2.256 178.954 176.870 -0.287 0.000 1.143 93 L CA 0.403 54.971 54.840 -0.453 0.000 0.937 93 L CB -0.676 40.939 42.059 -0.740 0.000 1.225 93 L HN 0.196 nan 8.230 nan 0.000 0.507 94 R N -0.159 120.224 120.500 -0.195 0.000 2.117 94 R HA -0.206 4.134 4.340 -0.000 0.000 0.243 94 R C 2.341 178.672 176.300 0.051 0.000 1.143 94 R CA 1.788 57.846 56.100 -0.069 0.000 0.968 94 R CB -0.090 30.198 30.300 -0.021 0.000 0.863 94 R HN 0.434 nan 8.270 nan 0.000 0.444 95 S N -1.253 114.463 115.700 0.028 0.000 2.515 95 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 95 S C 1.542 176.211 174.600 0.116 0.000 0.987 95 S CA 1.247 59.510 58.200 0.105 0.000 0.936 95 S CB 0.212 63.428 63.200 0.027 0.000 0.766 95 S HN 0.311 nan 8.310 nan 0.000 0.528 96 S N -0.096 115.566 115.700 -0.064 0.000 2.499 96 S HA 0.589 5.059 4.470 -0.000 0.000 0.225 96 S C 0.805 175.095 174.600 -0.517 0.000 1.050 96 S CA 0.266 58.383 58.200 -0.138 0.000 0.928 96 S CB 0.620 63.730 63.200 -0.150 0.000 0.803 96 S HN 0.900 nan 8.310 nan 0.000 0.506 97 G N 0.068 108.325 108.800 -0.905 0.000 2.342 97 G HA2 0.523 4.483 3.960 -0.000 0.000 0.297 97 G HA3 0.523 4.483 3.960 -0.000 0.000 0.297 97 G C -1.372 173.084 174.900 -0.739 0.000 1.313 97 G CA -0.429 43.842 45.100 -1.382 0.000 0.830 97 G HN 0.369 nan 8.290 nan 0.000 0.506 98 R N -0.870 119.385 120.500 -0.408 0.000 2.536 98 R HA 0.886 5.226 4.340 -0.000 0.000 0.279 98 R C -0.024 176.249 176.300 -0.046 0.000 1.001 98 R CA 0.126 56.171 56.100 -0.093 0.000 1.027 98 R CB 0.907 31.229 30.300 0.037 0.000 1.096 98 R HN 0.930 nan 8.270 nan 0.000 0.502 99 T N 0.602 115.162 114.554 0.011 0.000 2.824 99 T HA 0.678 5.028 4.350 -0.000 0.000 0.282 99 T C 0.089 174.841 174.700 0.087 0.000 0.993 99 T CA -0.077 62.072 62.100 0.082 0.000 0.967 99 T CB 1.748 70.686 68.868 0.117 0.000 0.960 99 T HN 0.981 nan 8.240 nan 0.000 0.441 100 G N 1.512 110.370 108.800 0.096 0.000 2.511 100 G HA2 0.765 4.725 3.960 -0.000 0.000 0.318 100 G HA3 0.765 4.725 3.960 -0.000 0.000 0.318 100 G C -1.084 173.860 174.900 0.073 0.000 1.210 100 G CA -0.758 44.386 45.100 0.072 0.000 0.969 100 G HN 0.721 nan 8.290 nan 0.000 0.484 101 I N 0.666 121.266 120.570 0.050 0.000 2.362 101 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 101 I C -0.356 175.763 176.117 0.003 0.000 0.994 101 I CA -0.481 60.837 61.300 0.030 0.000 1.158 101 I CB 2.006 40.026 38.000 0.034 0.000 1.315 101 I HN 0.200 nan 8.210 nan 0.000 0.451 102 I N 6.627 127.175 120.570 -0.037 0.000 2.269 102 I HA 0.305 4.475 4.170 -0.000 0.000 0.293 102 I C 0.803 176.882 176.117 -0.065 0.000 1.106 102 I CA -0.187 61.078 61.300 -0.058 0.000 1.248 102 I CB 0.661 38.580 38.000 -0.134 0.000 1.444 102 I HN 0.601 nan 8.210 nan 0.000 0.497 103 A N 4.573 127.378 122.820 -0.025 0.000 2.407 103 A HA 0.633 4.953 4.320 -0.000 0.000 0.248 103 A C 0.611 178.174 177.584 -0.035 0.000 1.082 103 A CA -0.104 51.918 52.037 -0.025 0.000 0.785 103 A CB 0.290 19.286 19.000 -0.007 0.000 1.020 103 A HN 0.806 nan 8.150 nan 0.000 0.489 104 S N 0.300 115.971 115.700 -0.047 0.000 2.420 104 S HA 0.542 5.012 4.470 -0.000 0.000 0.313 104 S C 0.733 175.297 174.600 -0.061 0.000 1.079 104 S CA 0.233 58.394 58.200 -0.066 0.000 1.104 104 S CB 0.399 63.562 63.200 -0.061 0.000 0.969 104 S HN 1.183 nan 8.310 nan 0.000 0.471 105 E N 1.347 121.494 120.200 -0.088 0.000 2.474 105 E HA 0.420 4.770 4.350 -0.000 0.000 0.194 105 E C 0.907 177.463 176.600 -0.073 0.000 1.041 105 E CA 0.960 57.317 56.400 -0.071 0.000 0.874 105 E CB -0.725 28.932 29.700 -0.071 0.000 0.914 105 E HN 1.026 nan 8.360 nan 0.000 0.498 106 E N -0.462 119.684 120.200 -0.090 0.000 3.388 106 E HA 0.622 4.972 4.350 -0.000 0.000 0.271 106 E C 1.386 177.961 176.600 -0.042 0.000 0.808 106 E CA 0.323 56.682 56.400 -0.068 0.000 1.710 106 E CB -0.637 29.011 29.700 -0.086 0.000 1.831 106 E HN 0.611 nan 8.360 nan 0.000 0.541 107 E N 0.892 121.075 120.200 -0.029 0.000 2.444 107 E HA 0.155 4.505 4.350 -0.000 0.000 0.191 107 E C -0.087 176.502 176.600 -0.018 0.000 1.041 107 E CA 0.111 56.503 56.400 -0.013 0.000 0.883 107 E CB -0.435 29.268 29.700 0.006 0.000 1.024 107 E HN 0.449 nan 8.360 nan 0.000 0.470 108 D N -0.015 120.364 120.400 -0.035 0.000 2.362 108 D HA 0.192 4.832 4.640 -0.000 0.000 0.242 108 D C 0.402 176.674 176.300 -0.046 0.000 1.132 108 D CA -0.181 53.794 54.000 -0.041 0.000 0.907 108 D CB 1.912 42.678 40.800 -0.055 0.000 1.195 108 D HN 0.134 nan 8.370 nan 0.000 0.429 109 V N 3.368 123.252 119.914 -0.050 0.000 2.740 109 V HA 0.099 4.219 4.120 -0.000 0.000 0.303 109 V C -1.815 174.228 176.094 -0.085 0.000 1.054 109 V CA -1.067 61.200 62.300 -0.055 0.000 1.106 109 V CB 0.637 32.426 31.823 -0.057 0.000 0.957 109 V HN 0.472 nan 8.190 nan 0.000 0.486 110 P HA 0.189 nan 4.420 nan 0.000 0.271 110 P C -0.774 176.466 177.300 -0.101 0.000 1.216 110 P CA -0.001 63.053 63.100 -0.077 0.000 0.771 110 P CB 0.851 32.532 31.700 -0.033 0.000 0.864 111 V N 3.027 122.845 119.914 -0.159 0.000 2.435 111 V HA 0.545 4.665 4.120 -0.000 0.000 0.290 111 V C 0.551 176.594 176.094 -0.085 0.000 1.030 111 V CA -0.728 61.457 62.300 -0.192 0.000 0.881 111 V CB 1.311 32.870 31.823 -0.440 0.000 0.983 111 V HN 0.704 nan 8.190 nan 0.000 0.445 112 A N 4.871 127.669 122.820 -0.036 0.000 2.276 112 A HA 0.779 5.099 4.320 -0.000 0.000 0.316 112 A C -0.652 176.961 177.584 0.048 0.000 1.229 112 A CA -0.445 51.597 52.037 0.009 0.000 0.851 112 A CB 1.037 20.008 19.000 -0.048 0.000 1.165 112 A HN 0.679 nan 8.150 nan 0.000 0.513 113 V N 3.355 123.343 119.914 0.124 0.000 2.378 113 V HA 0.371 4.491 4.120 -0.000 0.000 0.288 113 V C -0.025 176.194 176.094 0.207 0.000 1.016 113 V CA -0.592 61.806 62.300 0.163 0.000 0.840 113 V CB 1.374 33.270 31.823 0.122 0.000 0.994 113 V HN 0.940 nan 8.190 nan 0.000 0.431 114 E N 4.119 124.479 120.200 0.266 0.000 2.166 114 E HA 0.411 4.761 4.350 -0.000 0.000 0.275 114 E C -1.057 175.606 176.600 0.106 0.000 0.941 114 E CA -0.465 56.051 56.400 0.193 0.000 0.784 114 E CB 2.026 31.852 29.700 0.210 0.000 1.115 114 E HN 0.815 nan 8.360 nan 0.000 0.399 115 E N 2.877 123.087 120.200 0.017 0.000 2.185 115 E HA 0.246 4.595 4.350 -0.000 0.000 0.261 115 E C -1.017 175.531 176.600 -0.087 0.000 0.879 115 E CA -0.516 55.887 56.400 0.006 0.000 0.756 115 E CB 1.283 30.996 29.700 0.022 0.000 1.152 115 E HN 0.337 nan 8.360 nan 0.000 0.416 116 S N 2.943 118.621 115.700 -0.036 0.000 2.558 116 S HA -0.063 4.407 4.470 -0.000 0.000 0.291 116 S C 0.539 175.090 174.600 -0.081 0.000 1.306 116 S CA -0.031 58.118 58.200 -0.086 0.000 1.056 116 S CB 0.183 63.424 63.200 0.069 0.000 0.836 116 S HN 0.487 nan 8.310 nan 0.000 0.504 117 Y N 1.938 122.258 120.300 0.032 0.000 2.256 117 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 117 Y C 2.814 178.721 175.900 0.012 0.000 1.155 117 Y CA 1.256 59.367 58.100 0.017 0.000 1.203 117 Y CB -0.949 37.517 38.460 0.010 0.000 0.980 117 Y HN 0.782 nan 8.280 nan 0.000 0.530 118 S N -1.069 114.723 115.700 0.153 0.000 2.423 118 S HA 0.065 4.535 4.470 -0.000 0.000 0.231 118 S C 2.112 176.725 174.600 0.021 0.000 1.014 118 S CA 1.082 59.327 58.200 0.076 0.000 0.965 118 S CB -0.538 62.698 63.200 0.060 0.000 0.785 118 S HN 0.674 nan 8.310 nan 0.000 0.495 119 G N 1.311 110.116 108.800 0.008 0.000 2.195 119 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 119 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 119 G C 0.780 175.618 174.900 -0.103 0.000 0.984 119 G CA 0.327 45.411 45.100 -0.026 0.000 0.633 119 G HN 0.507 nan 8.290 nan 0.000 0.525 120 N N -0.361 118.222 118.700 -0.195 0.000 2.416 120 N HA 0.174 4.914 4.740 -0.000 0.000 0.177 120 N C 0.041 175.109 175.510 -0.737 0.000 1.036 120 N CA 0.946 53.691 53.050 -0.507 0.000 0.901 120 N CB 0.100 38.112 38.487 -0.792 0.000 0.976 120 N HN 0.594 nan 8.380 nan 0.000 0.444 121 Y N -0.537 119.788 120.300 0.041 0.000 2.534 121 Y HA 0.507 5.057 4.550 -0.000 0.000 0.345 121 Y C -0.595 175.347 175.900 0.070 0.000 1.031 121 Y CA -1.034 57.102 58.100 0.061 0.000 1.022 121 Y CB 2.360 40.851 38.460 0.051 0.000 1.292 121 Y HN -0.250 nan 8.280 nan 0.000 0.459 122 I N 2.461 123.207 120.570 0.294 0.000 2.498 122 I HA 0.754 4.924 4.170 -0.000 0.000 0.290 122 I C -1.836 174.468 176.117 0.311 0.000 1.032 122 I CA -0.824 60.619 61.300 0.238 0.000 1.073 122 I CB 1.245 39.351 38.000 0.177 0.000 1.251 122 I HN 0.423 nan 8.210 nan 0.000 0.426 123 V N 7.458 127.543 119.914 0.285 0.000 2.459 123 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 123 V C -0.376 175.927 176.094 0.348 0.000 1.029 123 V CA -0.589 61.914 62.300 0.338 0.000 0.874 123 V CB 1.812 33.841 31.823 0.343 0.000 0.985 123 V HN 0.513 nan 8.190 nan 0.000 0.438 124 V N 5.614 125.759 119.914 0.384 0.000 2.350 124 V HA 0.441 4.561 4.120 -0.000 0.000 0.285 124 V C -0.796 175.489 176.094 0.319 0.000 1.014 124 V CA -0.423 62.075 62.300 0.331 0.000 0.831 124 V CB 1.258 33.308 31.823 0.379 0.000 1.000 124 V HN 0.714 nan 8.190 nan 0.000 0.433 125 F N 3.631 123.548 119.950 -0.056 0.000 2.445 125 F HA 0.561 5.088 4.527 0.000 0.000 0.348 125 F C -0.033 175.665 175.800 -0.170 0.000 1.125 125 F CA -0.654 57.230 58.000 -0.194 0.000 0.983 125 F CB 1.184 39.683 39.000 -0.835 0.000 1.198 125 F HN 0.432 nan 8.300 nan 0.000 0.436 126 D N 8.865 129.023 120.400 -0.403 0.000 2.325 126 D HA 0.199 4.839 4.640 -0.000 0.000 0.251 126 D C -1.536 174.356 176.300 -0.680 0.000 1.196 126 D CA -1.852 51.924 54.000 -0.374 0.000 0.866 126 D CB 1.544 42.206 40.800 -0.229 0.000 1.101 126 D HN 0.288 nan 8.370 nan 0.000 0.476 127 P HA -0.089 nan 4.420 nan 0.000 0.216 127 P C 0.070 177.329 177.300 -0.069 0.000 1.153 127 P CA 0.925 63.909 63.100 -0.193 0.000 0.848 127 P CB 0.827 32.590 31.700 0.106 0.000 0.787 128 L N -0.781 120.413 121.223 -0.048 0.000 2.409 128 L HA 0.307 4.647 4.340 -0.000 0.000 0.255 128 L C 0.304 177.159 176.870 -0.024 0.000 1.027 128 L CA -0.767 54.089 54.840 0.026 0.000 0.834 128 L CB 2.081 44.175 42.059 0.057 0.000 1.426 128 L HN -0.224 nan 8.230 nan 0.000 0.411 129 D N -0.668 119.727 120.400 -0.008 0.000 2.368 129 D HA 0.348 4.988 4.640 -0.000 0.000 0.218 129 D C 0.268 176.555 176.300 -0.021 0.000 1.112 129 D CA -0.015 53.959 54.000 -0.043 0.000 0.834 129 D CB 1.003 41.761 40.800 -0.069 0.000 0.953 129 D HN 0.615 nan 8.370 nan 0.000 0.505 130 G N -1.011 107.787 108.800 -0.004 0.000 2.451 130 G HA2 0.359 4.319 3.960 -0.000 0.000 0.292 130 G HA3 0.359 4.319 3.960 -0.000 0.000 0.292 130 G C -0.259 174.647 174.900 0.011 0.000 1.427 130 G CA -0.182 44.924 45.100 0.009 0.000 0.792 130 G HN 0.143 nan 8.290 nan 0.000 0.498 131 S N -1.704 114.005 115.700 0.015 0.000 2.603 131 S HA 0.422 4.892 4.470 -0.000 0.000 0.232 131 S C 0.829 175.441 174.600 0.021 0.000 1.016 131 S CA 0.770 58.979 58.200 0.014 0.000 0.976 131 S CB 0.447 63.650 63.200 0.006 0.000 0.921 131 S HN 1.370 nan 8.310 nan 0.000 0.516 132 S N 1.355 117.072 115.700 0.029 0.000 2.499 132 S HA 0.395 4.865 4.470 -0.000 0.000 0.279 132 S C 0.797 175.414 174.600 0.028 0.000 1.219 132 S CA -0.586 57.634 58.200 0.033 0.000 1.062 132 S CB 0.563 63.791 63.200 0.046 0.000 0.978 132 S HN 0.294 nan 8.310 nan 0.000 0.489 133 N N 3.206 121.921 118.700 0.026 0.000 2.188 133 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 133 N C 1.524 177.048 175.510 0.024 0.000 1.018 133 N CA 1.058 54.121 53.050 0.023 0.000 0.858 133 N CB -0.696 37.803 38.487 0.020 0.000 0.989 133 N HN 0.672 nan 8.380 nan 0.000 0.426 134 L N 1.393 122.633 121.223 0.028 0.000 1.994 134 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 134 L C 1.083 177.970 176.870 0.028 0.000 1.071 134 L CA 1.900 56.759 54.840 0.031 0.000 0.745 134 L CB -0.598 41.485 42.059 0.039 0.000 0.892 134 L HN -0.011 nan 8.230 nan 0.000 0.431 135 D N -0.126 120.292 120.400 0.030 0.000 2.312 135 D HA -0.005 4.635 4.640 -0.000 0.000 0.211 135 D C 1.616 177.919 176.300 0.005 0.000 0.964 135 D CA 1.136 55.145 54.000 0.016 0.000 0.877 135 D CB 0.013 40.829 40.800 0.028 0.000 0.924 135 D HN 0.508 nan 8.370 nan 0.000 0.515 136 A N -0.015 122.815 122.820 0.016 0.000 2.460 136 A HA 0.518 4.838 4.320 -0.000 0.000 0.258 136 A C 1.956 179.554 177.584 0.024 0.000 1.300 136 A CA 0.485 52.536 52.037 0.023 0.000 0.913 136 A CB 0.073 19.091 19.000 0.030 0.000 1.031 136 A HN 0.104 nan 8.150 nan 0.000 0.512 137 A N -0.033 122.797 122.820 0.018 0.000 1.902 137 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 137 A C 1.954 179.551 177.584 0.021 0.000 1.181 137 A CA 2.346 54.395 52.037 0.019 0.000 0.623 137 A CB -0.491 18.520 19.000 0.017 0.000 0.818 137 A HN 1.278 nan 8.150 nan 0.000 0.443 138 V N -4.233 115.693 119.914 0.019 0.000 3.562 138 V HA 0.396 4.516 4.120 -0.000 0.000 0.270 138 V C 0.408 176.521 176.094 0.032 0.000 1.418 138 V CA 0.849 63.163 62.300 0.024 0.000 1.033 138 V CB -0.402 31.431 31.823 0.016 0.000 0.820 138 V HN 0.891 nan 8.190 nan 0.000 0.441 139 S N -1.162 114.555 115.700 0.028 0.000 2.565 139 S HA 0.788 5.258 4.470 -0.000 0.000 0.269 139 S C -0.604 174.021 174.600 0.043 0.000 1.153 139 S CA 0.269 58.493 58.200 0.040 0.000 0.835 139 S CB 2.253 65.456 63.200 0.005 0.000 1.122 139 S HN 0.731 nan 8.310 nan 0.000 0.462 140 T N -0.734 113.871 114.554 0.085 0.000 2.661 140 T HA 0.844 5.194 4.350 -0.000 0.000 0.305 140 T C -0.833 173.926 174.700 0.098 0.000 1.441 140 T CA 0.103 62.263 62.100 0.099 0.000 0.999 140 T CB 0.966 69.919 68.868 0.142 0.000 1.650 140 T HN 2.206 nan 8.240 nan 0.000 0.489 141 G N 0.640 109.504 108.800 0.106 0.000 2.411 141 G HA2 0.505 4.465 3.960 -0.000 0.000 0.295 141 G HA3 0.505 4.465 3.960 -0.000 0.000 0.295 141 G C -1.435 173.475 174.900 0.015 0.000 1.542 141 G CA -0.382 44.658 45.100 -0.100 0.000 0.814 141 G HN 0.772 nan 8.290 nan 0.000 0.557 142 S N -0.566 115.140 115.700 0.010 0.000 2.617 142 S HA 0.792 5.262 4.470 -0.000 0.000 0.283 142 S C -0.126 174.424 174.600 -0.083 0.000 1.189 142 S CA -0.438 57.721 58.200 -0.069 0.000 1.036 142 S CB 1.274 64.495 63.200 0.035 0.000 1.014 142 S HN 0.535 nan 8.310 nan 0.000 0.522 143 I N 2.717 123.161 120.570 -0.210 0.000 2.582 143 I HA 0.586 4.756 4.170 -0.000 0.000 0.292 143 I C -1.287 174.805 176.117 -0.042 0.000 1.066 143 I CA -0.809 60.416 61.300 -0.125 0.000 1.053 143 I CB 1.644 39.554 38.000 -0.151 0.000 1.241 143 I HN 0.670 nan 8.210 nan 0.000 0.421 144 F N 2.799 122.741 119.950 -0.014 0.000 2.631 144 F HA 0.942 5.469 4.527 -0.000 0.000 0.308 144 F C -0.383 175.465 175.800 0.080 0.000 1.097 144 F CA -1.080 56.975 58.000 0.093 0.000 0.952 144 F CB 1.539 40.712 39.000 0.288 0.000 1.307 144 F HN 0.398 nan 8.300 nan 0.000 0.450 145 G N 2.230 111.211 108.800 0.303 0.000 2.662 145 G HA2 0.690 4.650 3.960 -0.000 0.000 0.302 145 G HA3 0.690 4.650 3.960 -0.000 0.000 0.302 145 G C -1.816 173.144 174.900 0.100 0.000 1.389 145 G CA -0.940 44.204 45.100 0.073 0.000 0.998 145 G HN 0.788 nan 8.290 nan 0.000 0.502 146 I N 1.413 121.925 120.570 -0.097 0.000 2.433 146 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 146 I C -0.988 174.997 176.117 -0.221 0.000 1.001 146 I CA -0.828 60.484 61.300 0.020 0.000 1.119 146 I CB 1.911 39.955 38.000 0.072 0.000 1.289 146 I HN 0.398 nan 8.210 nan 0.000 0.438 147 Y N 2.847 123.227 120.300 0.134 0.000 2.509 147 Y HA 0.376 4.926 4.550 -0.000 0.000 0.341 147 Y C 0.464 176.452 175.900 0.147 0.000 1.038 147 Y CA -0.783 57.373 58.100 0.094 0.000 1.089 147 Y CB 2.064 40.551 38.460 0.046 0.000 1.241 147 Y HN 0.375 nan 8.280 nan 0.000 0.468 148 S N 4.595 120.431 115.700 0.227 0.000 2.488 148 S HA 0.423 4.893 4.470 -0.000 0.000 0.310 148 S C -2.681 171.953 174.600 0.058 0.000 1.093 148 S CA -1.764 56.489 58.200 0.088 0.000 1.129 148 S CB -0.090 63.146 63.200 0.059 0.000 0.989 148 S HN 0.299 nan 8.310 nan 0.000 0.479 149 P HA 0.313 nan 4.420 nan 0.000 0.276 149 P C -0.450 176.845 177.300 -0.008 0.000 1.252 149 P CA -0.506 62.607 63.100 0.021 0.000 0.802 149 P CB 0.479 32.191 31.700 0.019 0.000 1.035 150 N N -0.313 118.383 118.700 -0.006 0.000 2.291 150 N HA 0.187 4.927 4.740 -0.000 0.000 0.244 150 N C -0.718 174.785 175.510 -0.010 0.000 1.216 150 N CA -0.152 52.892 53.050 -0.011 0.000 0.879 150 N CB 0.509 38.992 38.487 -0.008 0.000 1.167 150 N HN 0.336 nan 8.380 nan 0.000 0.515 151 D N -0.219 120.176 120.400 -0.009 0.000 2.694 151 D HA 0.323 4.963 4.640 -0.000 0.000 0.260 151 D C -1.456 174.844 176.300 -0.001 0.000 1.250 151 D CA -0.155 53.842 54.000 -0.006 0.000 0.763 151 D CB 1.277 42.073 40.800 -0.008 0.000 1.311 151 D HN 0.160 nan 8.370 nan 0.000 0.420 152 E N -0.096 120.106 120.200 0.004 0.000 2.179 152 E HA 0.583 4.933 4.350 -0.000 0.000 0.275 152 E C 0.162 176.770 176.600 0.013 0.000 0.945 152 E CA -0.515 55.892 56.400 0.012 0.000 0.792 152 E CB 1.154 30.865 29.700 0.018 0.000 1.125 152 E HN 0.611 nan 8.360 nan 0.000 0.397 153 c N 1.609 120.219 118.600 0.017 0.000 3.270 153 c HA 0.321 4.891 4.570 -0.000 0.000 0.369 153 c C 0.593 174.698 174.090 0.025 0.000 1.326 153 c CA -0.284 56.055 56.329 0.017 0.000 1.846 153 c CB -0.515 42.004 42.510 0.014 0.000 2.534 153 c HN 0.765 nan 8.230 nan 0.000 0.649 154 L N 3.573 124.815 121.223 0.032 0.000 2.292 154 L HA 0.420 4.760 4.340 -0.000 0.000 0.284 154 L C -1.642 175.251 176.870 0.040 0.000 1.065 154 L CA -0.758 54.104 54.840 0.037 0.000 0.806 154 L CB 0.242 42.326 42.059 0.042 0.000 1.175 154 L HN 0.212 nan 8.230 nan 0.000 0.431 164 N N -0.664 118.052 118.700 0.028 0.000 2.336 164 N HA 0.133 4.873 4.740 -0.000 0.000 0.189 164 N C 0.439 175.970 175.510 0.034 0.000 1.113 164 N CA 0.572 53.643 53.050 0.034 0.000 0.858 164 N CB 0.493 39.004 38.487 0.040 0.000 0.970 164 N HN 0.597 nan 8.380 nan 0.000 0.471 165 T N 1.278 115.848 114.554 0.028 0.000 2.940 165 T HA 0.145 4.495 4.350 -0.000 0.000 0.309 165 T C 0.430 175.146 174.700 0.026 0.000 1.056 165 T CA 0.024 62.139 62.100 0.025 0.000 1.137 165 T CB 0.612 69.492 68.868 0.020 0.000 0.976 165 T HN 0.043 nan 8.240 nan 0.000 0.547 166 L N 2.759 123.998 121.223 0.026 0.000 2.326 166 L HA 0.487 4.827 4.340 -0.000 0.000 0.278 166 L C 1.354 178.240 176.870 0.027 0.000 1.092 166 L CA -0.714 54.142 54.840 0.027 0.000 0.810 166 L CB 0.666 42.742 42.059 0.029 0.000 1.153 166 L HN 0.723 nan 8.230 nan 0.000 0.439 167 G N 0.368 109.183 108.800 0.024 0.000 2.588 167 G HA2 0.226 4.186 3.960 -0.000 0.000 0.278 167 G HA3 0.226 4.186 3.960 -0.000 0.000 0.278 167 G C 1.045 175.958 174.900 0.023 0.000 1.307 167 G CA 0.260 45.375 45.100 0.024 0.000 1.016 167 G HN 0.738 nan 8.290 nan 0.000 0.503 168 T N -1.155 113.412 114.554 0.021 0.000 2.788 168 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 168 T C 1.958 176.657 174.700 -0.002 0.000 1.044 168 T CA 1.827 63.932 62.100 0.010 0.000 1.139 168 T CB -0.244 68.631 68.868 0.012 0.000 0.867 168 T HN 0.680 nan 8.240 nan 0.000 0.454 169 E N 2.336 122.538 120.200 0.003 0.000 2.051 169 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 169 E C 1.874 178.475 176.600 0.001 0.000 0.991 169 E CA 1.631 58.031 56.400 -0.000 0.000 0.799 169 E CB -0.550 29.152 29.700 0.004 0.000 0.748 169 E HN 0.614 nan 8.360 nan 0.000 0.449 170 E N 1.109 121.314 120.200 0.009 0.000 2.110 170 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 170 E C 2.312 178.918 176.600 0.011 0.000 0.988 170 E CA 1.484 57.892 56.400 0.012 0.000 0.804 170 E CB -0.179 29.533 29.700 0.020 0.000 0.745 170 E HN 0.408 nan 8.360 nan 0.000 0.458 171 Q N 0.034 119.840 119.800 0.010 0.000 2.170 171 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 171 Q C 2.202 178.196 176.000 -0.010 0.000 0.976 171 Q CA 1.237 57.046 55.803 0.011 0.000 0.858 171 Q CB -0.071 28.670 28.738 0.004 0.000 0.907 171 Q HN 0.034 nan 8.270 nan 0.000 0.433 172 R N 0.537 121.023 120.500 -0.024 0.000 2.066 172 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 172 R C 2.256 178.536 176.300 -0.033 0.000 1.131 172 R CA 1.689 57.767 56.100 -0.037 0.000 0.955 172 R CB -1.203 29.078 30.300 -0.032 0.000 0.851 172 R HN 0.333 nan 8.270 nan 0.000 0.432 173 c N 0.021 118.608 118.600 -0.022 0.000 2.393 173 c HA -0.120 4.450 4.570 -0.000 0.000 0.276 173 c C 2.538 176.609 174.090 -0.032 0.000 1.215 173 c CA 1.247 57.563 56.329 -0.021 0.000 1.743 173 c CB -1.140 41.365 42.510 -0.008 0.000 2.044 173 c HN 0.664 nan 8.230 nan 0.000 0.464 174 I N 0.116 120.671 120.570 -0.024 0.000 2.118 174 I HA -0.205 3.965 4.170 -0.000 0.000 0.241 174 I C 2.497 178.559 176.117 -0.093 0.000 1.070 174 I CA 1.849 63.125 61.300 -0.039 0.000 1.327 174 I CB -0.584 37.424 38.000 0.013 0.000 1.034 174 I HN 0.212 nan 8.210 nan 0.000 0.405 175 V N 0.989 120.857 119.914 -0.077 0.000 2.490 175 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 175 V C 1.870 177.894 176.094 -0.117 0.000 1.061 175 V CA 2.202 64.432 62.300 -0.118 0.000 1.064 175 V CB -0.864 30.901 31.823 -0.097 0.000 0.670 175 V HN 0.486 nan 8.190 nan 0.000 0.461 176 N N -0.752 117.897 118.700 -0.084 0.000 2.333 176 N HA -0.063 4.677 4.740 -0.000 0.000 0.178 176 N C 1.619 177.082 175.510 -0.077 0.000 1.018 176 N CA 0.826 53.833 53.050 -0.071 0.000 0.882 176 N CB 0.167 38.625 38.487 -0.048 0.000 0.984 176 N HN 0.283 nan 8.380 nan 0.000 0.434 177 V N 0.842 120.706 119.914 -0.084 0.000 2.788 177 V HA -0.025 4.095 4.120 -0.000 0.000 0.251 177 V C 0.516 176.533 176.094 -0.128 0.000 1.068 177 V CA 0.636 62.891 62.300 -0.076 0.000 1.090 177 V CB -0.092 31.699 31.823 -0.053 0.000 0.710 177 V HN 0.349 nan 8.190 nan 0.000 0.467 178 C N 2.578 121.719 119.300 -0.266 0.000 2.256 178 C HA 0.509 4.969 4.460 -0.000 0.000 0.333 178 C C 0.151 174.915 174.990 -0.377 0.000 1.183 178 C CA -0.917 57.759 59.018 -0.570 0.000 1.692 178 C CB -0.847 26.173 27.740 -1.200 0.000 2.274 178 C HN 0.410 nan 8.230 nan 0.000 0.509 179 Q N 3.347 123.082 119.800 -0.109 0.000 2.464 179 Q HA 0.212 4.552 4.340 -0.000 0.000 0.256 179 Q C -2.043 174.034 176.000 0.130 0.000 1.020 179 Q CA -1.548 54.254 55.803 -0.001 0.000 0.716 179 Q CB 2.036 30.769 28.738 -0.008 0.000 1.230 179 Q HN 0.391 nan 8.270 nan 0.000 0.494 180 P HA -0.139 nan 4.420 nan 0.000 0.218 180 P C 1.086 178.401 177.300 0.025 0.000 1.148 180 P CA 1.273 64.455 63.100 0.137 0.000 0.822 180 P CB 0.352 32.103 31.700 0.085 0.000 0.784 181 G N -1.394 107.426 108.800 0.032 0.000 3.088 181 G HA2 0.018 3.978 3.960 -0.000 0.000 0.212 181 G HA3 0.018 3.978 3.960 -0.000 0.000 0.212 181 G C 1.048 175.963 174.900 0.025 0.000 1.173 181 G CA 0.770 45.887 45.100 0.029 0.000 0.779 181 G HN 0.421 nan 8.290 nan 0.000 0.540 182 S N -0.601 115.115 115.700 0.026 0.000 2.617 182 S HA 0.030 4.500 4.470 -0.000 0.000 0.278 182 S C 0.844 175.461 174.600 0.029 0.000 1.082 182 S CA 0.405 58.621 58.200 0.026 0.000 1.228 182 S CB 0.069 63.284 63.200 0.025 0.000 1.130 182 S HN 0.289 nan 8.310 nan 0.000 0.621 183 N N 1.135 119.867 118.700 0.053 0.000 2.390 183 N HA 0.281 5.021 4.740 -0.000 0.000 0.259 183 N C -0.789 174.737 175.510 0.027 0.000 1.395 183 N CA -0.428 52.661 53.050 0.065 0.000 0.852 183 N CB -0.031 38.520 38.487 0.107 0.000 1.371 183 N HN 0.381 nan 8.380 nan 0.000 0.491 184 L N 1.032 122.161 121.223 -0.157 0.000 2.278 184 L HA 0.459 4.799 4.340 -0.000 0.000 0.287 184 L C 0.533 177.107 176.870 -0.493 0.000 1.072 184 L CA -0.182 54.315 54.840 -0.572 0.000 0.819 184 L CB 0.517 42.145 42.059 -0.718 0.000 1.176 184 L HN 0.205 nan 8.230 nan 0.000 0.435 185 L N 4.666 125.691 121.223 -0.330 0.000 2.357 185 L HA 0.480 4.820 4.340 -0.000 0.000 0.211 185 L C 0.668 177.509 176.870 -0.049 0.000 1.075 185 L CA 0.499 55.264 54.840 -0.124 0.000 0.830 185 L CB -0.075 41.995 42.059 0.019 0.000 0.996 185 L HN 0.776 nan 8.230 nan 0.000 0.467 186 A N -0.295 122.469 122.820 -0.093 0.000 2.520 186 A HA 0.836 5.156 4.320 -0.000 0.000 0.298 186 A C -1.348 176.275 177.584 0.064 0.000 1.051 186 A CA -0.113 51.997 52.037 0.120 0.000 0.690 186 A CB 1.533 20.628 19.000 0.157 0.000 1.281 186 A HN 0.031 nan 8.150 nan 0.000 0.402 187 A N 0.348 123.265 122.820 0.162 0.000 2.539 187 A HA 1.014 5.334 4.320 -0.000 0.000 0.296 187 A C -0.127 177.245 177.584 -0.354 0.000 1.073 187 A CA -0.088 51.902 52.037 -0.078 0.000 0.700 187 A CB 1.677 20.708 19.000 0.052 0.000 1.296 187 A HN 2.534 nan 8.150 nan 0.000 0.405 188 G N -0.855 107.291 108.800 -1.090 0.000 2.559 188 G HA2 0.715 4.675 3.960 -0.000 0.000 0.291 188 G HA3 0.715 4.675 3.960 -0.000 0.000 0.291 188 G C -1.512 172.658 174.900 -1.217 0.000 1.424 188 G CA 0.086 44.430 45.100 -1.260 0.000 0.786 188 G HN 1.966 nan 8.290 nan 0.000 0.485 189 Y N -2.462 117.416 120.300 -0.703 0.000 2.615 189 Y HA 0.796 5.346 4.550 0.000 0.000 0.341 189 Y C -0.846 174.889 175.900 -0.276 0.000 1.089 189 Y CA -2.042 55.837 58.100 -0.369 0.000 1.049 189 Y CB 1.388 39.701 38.460 -0.245 0.000 1.296 189 Y HN 0.745 nan 8.280 nan 0.000 0.470 190 C N 4.677 124.026 119.300 0.081 0.000 2.340 190 C HA 0.706 5.166 4.460 -0.000 0.000 0.323 190 C C -0.414 174.421 174.990 -0.258 0.000 1.260 190 C CA -0.730 58.277 59.018 -0.017 0.000 1.464 190 C CB 0.070 27.908 27.740 0.163 0.000 2.156 190 C HN 0.993 nan 8.230 nan 0.000 0.476 191 M N 5.935 125.428 119.600 -0.178 0.000 2.209 191 M HA 0.508 4.988 4.480 -0.000 0.000 0.355 191 M C -1.688 174.383 176.300 -0.382 0.000 1.171 191 M CA -0.131 54.997 55.300 -0.286 0.000 1.069 191 M CB 0.791 33.284 32.600 -0.179 0.000 1.622 191 M HN 0.737 nan 8.290 nan 0.000 0.459 192 Y N 4.115 124.466 120.300 0.085 0.000 2.417 192 Y HA 0.545 5.095 4.550 -0.000 0.000 0.336 192 Y C 0.311 176.237 175.900 0.043 0.000 0.961 192 Y CA -0.404 57.745 58.100 0.081 0.000 1.215 192 Y CB 0.726 39.236 38.460 0.083 0.000 1.120 192 Y HN 0.812 nan 8.280 nan 0.000 0.499 193 S N -0.492 115.294 115.700 0.143 0.000 3.497 193 S HA 0.207 4.677 4.470 -0.000 0.000 0.319 193 S C 1.013 175.661 174.600 0.080 0.000 1.195 193 S CA -0.086 58.167 58.200 0.088 0.000 1.118 193 S CB 0.247 63.471 63.200 0.040 0.000 1.495 193 S HN 0.445 nan 8.310 nan 0.000 0.655 194 S N 0.804 116.541 115.700 0.061 0.000 2.462 194 S HA 0.120 4.590 4.470 -0.000 0.000 0.243 194 S C 0.856 175.495 174.600 0.064 0.000 1.003 194 S CA 0.914 59.149 58.200 0.058 0.000 0.970 194 S CB -1.132 62.097 63.200 0.049 0.000 0.762 194 S HN 1.658 nan 8.310 nan 0.000 0.510 195 S N -0.764 114.979 115.700 0.073 0.000 2.627 195 S HA 0.742 5.212 4.470 -0.000 0.000 0.283 195 S C -1.053 173.610 174.600 0.105 0.000 1.127 195 S CA -0.898 57.353 58.200 0.084 0.000 0.863 195 S CB 1.909 65.158 63.200 0.082 0.000 1.121 195 S HN 0.121 nan 8.310 nan 0.000 0.479 196 V N 2.353 122.356 119.914 0.149 0.000 2.384 196 V HA 0.560 4.680 4.120 -0.000 0.000 0.287 196 V C -0.994 175.271 176.094 0.285 0.000 1.020 196 V CA -0.596 61.838 62.300 0.223 0.000 0.850 196 V CB 1.075 33.066 31.823 0.281 0.000 0.987 196 V HN 0.794 nan 8.190 nan 0.000 0.436 197 I N 5.307 125.999 120.570 0.203 0.000 2.478 197 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 197 I C -0.863 175.318 176.117 0.107 0.000 1.042 197 I CA -0.431 60.964 61.300 0.158 0.000 1.067 197 I CB 1.774 39.742 38.000 -0.053 0.000 1.233 197 I HN 0.542 nan 8.210 nan 0.000 0.431 198 F N 7.242 127.137 119.950 -0.092 0.000 2.404 198 F HA 0.569 5.096 4.527 -0.000 0.000 0.354 198 F C -0.488 175.187 175.800 -0.208 0.000 1.122 198 F CA -0.438 57.381 58.000 -0.301 0.000 1.080 198 F CB 1.203 39.682 39.000 -0.869 0.000 1.131 198 F HN 0.120 nan 8.300 nan 0.000 0.471 199 V N 7.920 127.371 119.914 -0.772 0.000 2.378 199 V HA 0.449 4.569 4.120 -0.000 0.000 0.288 199 V C -0.866 174.844 176.094 -0.640 0.000 1.016 199 V CA -0.656 61.242 62.300 -0.671 0.000 0.840 199 V CB 1.240 32.404 31.823 -1.097 0.000 0.994 199 V HN 0.658 nan 8.190 nan 0.000 0.431 200 L N 4.484 125.568 121.223 -0.232 0.000 2.333 200 L HA 0.919 5.259 4.340 -0.000 0.000 0.263 200 L C -0.284 176.639 176.870 0.089 0.000 1.014 200 L CA 0.125 54.914 54.840 -0.085 0.000 0.820 200 L CB 2.536 44.667 42.059 0.119 0.000 1.352 200 L HN 0.649 nan 8.230 nan 0.000 0.421 201 T N 4.200 118.829 114.554 0.125 0.000 3.031 201 T HA 0.451 4.801 4.350 -0.000 0.000 0.305 201 T C -0.017 174.848 174.700 0.275 0.000 0.985 201 T CA -0.422 61.786 62.100 0.180 0.000 1.008 201 T CB 0.200 69.056 68.868 -0.020 0.000 1.005 201 T HN 0.563 nan 8.240 nan 0.000 0.444 202 I N 2.567 123.318 120.570 0.302 0.000 3.595 202 I HA 0.565 4.735 4.170 -0.000 0.000 0.336 202 I C 1.374 177.663 176.117 0.288 0.000 1.402 202 I CA -0.403 61.057 61.300 0.267 0.000 1.223 202 I CB -0.499 37.629 38.000 0.212 0.000 1.455 202 I HN 0.865 nan 8.210 nan 0.000 0.456 203 G N 2.266 111.243 108.800 0.296 0.000 2.148 203 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 203 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 203 G C 0.348 175.328 174.900 0.134 0.000 0.981 203 G CA 0.054 45.303 45.100 0.248 0.000 0.670 203 G HN 0.612 nan 8.290 nan 0.000 0.528 204 K N 0.099 120.590 120.400 0.153 0.000 3.084 204 K HA 0.523 4.843 4.320 -0.000 0.000 0.210 204 K C 0.676 177.414 176.600 0.230 0.000 1.137 204 K CA 0.160 56.548 56.287 0.169 0.000 1.010 204 K CB 0.840 33.454 32.500 0.189 0.000 0.806 204 K HN 1.488 nan 8.250 nan 0.000 0.460 205 G N 0.088 108.953 108.800 0.108 0.000 2.619 205 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 205 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 205 G C -1.093 173.832 174.900 0.041 0.000 1.256 205 G CA -1.156 43.961 45.100 0.028 0.000 0.826 205 G HN 0.005 nan 8.290 nan 0.000 0.619 206 V N 0.857 120.638 119.914 -0.221 0.000 2.435 206 V HA 0.760 4.880 4.120 -0.000 0.000 0.290 206 V C -0.303 175.473 176.094 -0.530 0.000 1.030 206 V CA -0.404 61.774 62.300 -0.203 0.000 0.881 206 V CB 1.322 33.014 31.823 -0.218 0.000 0.983 206 V HN 0.622 nan 8.190 nan 0.000 0.445 207 F N 3.099 122.932 119.950 -0.196 0.000 2.493 207 F HA 0.595 5.122 4.527 -0.000 0.000 0.329 207 F C -0.036 175.510 175.800 -0.424 0.000 1.126 207 F CA -0.817 56.945 58.000 -0.396 0.000 0.937 207 F CB 2.014 40.662 39.000 -0.586 0.000 1.146 207 F HN 0.157 nan 8.300 nan 0.000 0.442 208 V N 4.446 124.115 119.914 -0.408 0.000 2.394 208 V HA 0.405 4.525 4.120 -0.000 0.000 0.282 208 V C -0.672 175.152 176.094 -0.450 0.000 1.031 208 V CA -0.774 61.355 62.300 -0.285 0.000 0.881 208 V CB 0.899 32.601 31.823 -0.202 0.000 0.982 208 V HN 0.484 nan 8.190 nan 0.000 0.451 209 F N 1.766 121.706 119.950 -0.018 0.000 2.493 209 F HA 0.553 5.080 4.527 -0.000 0.000 0.329 209 F C 0.543 176.467 175.800 0.208 0.000 1.126 209 F CA -0.531 57.507 58.000 0.064 0.000 0.937 209 F CB 2.132 41.142 39.000 0.016 0.000 1.146 209 F HN 0.313 nan 8.300 nan 0.000 0.442 210 T N 4.497 119.280 114.554 0.383 0.000 2.794 210 T HA 0.353 4.703 4.350 -0.000 0.000 0.280 210 T C -0.697 174.216 174.700 0.356 0.000 0.987 210 T CA -0.487 61.815 62.100 0.336 0.000 0.993 210 T CB 1.236 70.211 68.868 0.179 0.000 0.939 210 T HN 0.356 nan 8.240 nan 0.000 0.449 211 L N 4.034 125.429 121.223 0.286 0.000 2.418 211 L HA 0.270 4.610 4.340 -0.000 0.000 0.274 211 L C 0.130 176.986 176.870 -0.023 0.000 1.135 211 L CA -0.175 54.587 54.840 -0.129 0.000 0.870 211 L CB 0.137 41.999 42.059 -0.328 0.000 1.154 211 L HN 0.511 nan 8.230 nan 0.000 0.462 212 D N 7.723 128.116 120.400 -0.012 0.000 2.339 212 D HA 0.198 4.838 4.640 -0.000 0.000 0.241 212 D C -1.764 174.552 176.300 0.027 0.000 1.183 212 D CA -1.881 52.155 54.000 0.060 0.000 0.859 212 D CB 1.651 42.534 40.800 0.138 0.000 1.067 212 D HN 0.418 nan 8.370 nan 0.000 0.484 213 P HA -0.095 nan 4.420 nan 0.000 0.220 213 P C 1.733 178.997 177.300 -0.061 0.000 1.148 213 P CA 0.592 63.676 63.100 -0.025 0.000 0.803 213 P CB 0.456 32.149 31.700 -0.012 0.000 0.782 214 L N -2.260 118.920 121.223 -0.071 0.000 2.056 214 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 214 L C 2.188 178.779 176.870 -0.465 0.000 1.078 214 L CA 1.607 56.273 54.840 -0.289 0.000 0.749 214 L CB -0.903 40.955 42.059 -0.336 0.000 0.901 214 L HN -0.053 nan 8.230 nan 0.000 0.433 215 Y N -0.869 119.414 120.300 -0.029 0.000 2.445 215 Y HA 0.328 4.878 4.550 0.000 0.000 0.247 215 Y C 1.666 177.534 175.900 -0.052 0.000 1.129 215 Y CA 0.185 58.267 58.100 -0.032 0.000 1.251 215 Y CB 0.428 38.877 38.460 -0.018 0.000 1.176 215 Y HN 0.181 nan 8.280 nan 0.000 0.522 216 G N 1.156 109.976 108.800 0.033 0.000 2.221 216 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.265 216 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.265 216 G C -0.186 174.662 174.900 -0.085 0.000 1.041 216 G CA 0.419 45.486 45.100 -0.055 0.000 0.807 216 G HN 0.389 nan 8.290 nan 0.000 0.502 217 E N -1.440 118.728 120.200 -0.054 0.000 2.288 217 E HA 0.671 5.021 4.350 -0.000 0.000 0.268 217 E C -0.330 176.220 176.600 -0.085 0.000 0.885 217 E CA -1.009 55.353 56.400 -0.064 0.000 0.767 217 E CB 1.068 30.784 29.700 0.027 0.000 1.220 217 E HN 0.112 nan 8.360 nan 0.000 0.427 218 F N 1.957 121.917 119.950 0.018 0.000 2.472 218 F HA 0.250 4.777 4.527 -0.000 0.000 0.364 218 F C -0.171 175.709 175.800 0.133 0.000 1.090 218 F CA -0.384 57.648 58.000 0.052 0.000 1.188 218 F CB 0.708 39.669 39.000 -0.066 0.000 1.105 218 F HN 0.085 nan 8.300 nan 0.000 0.536 219 V N 5.596 125.732 119.914 0.370 0.000 2.459 219 V HA 0.195 4.315 4.120 -0.000 0.000 0.295 219 V C -0.303 175.949 176.094 0.264 0.000 1.029 219 V CA -1.036 61.428 62.300 0.273 0.000 0.874 219 V CB 1.752 33.663 31.823 0.147 0.000 0.985 219 V HN 0.445 nan 8.190 nan 0.000 0.438 220 L N 5.676 127.007 121.223 0.181 0.000 2.597 220 L HA 0.222 4.562 4.340 -0.000 0.000 0.271 220 L C 1.237 178.009 176.870 -0.164 0.000 1.157 220 L CA 1.250 55.964 54.840 -0.210 0.000 0.928 220 L CB 0.760 42.685 42.059 -0.223 0.000 1.216 220 L HN 0.911 nan 8.230 nan 0.000 0.481 221 T N 0.838 115.270 114.554 -0.203 0.000 3.010 221 T HA 0.292 4.642 4.350 -0.000 0.000 0.257 221 T C 0.483 175.091 174.700 -0.153 0.000 1.020 221 T CA -0.187 61.846 62.100 -0.111 0.000 0.938 221 T CB 0.202 69.049 68.868 -0.035 0.000 1.049 221 T HN 0.446 nan 8.240 nan 0.000 0.522 222 Q N 0.706 120.353 119.800 -0.254 0.000 2.295 222 Q HA 0.453 4.793 4.340 -0.000 0.000 0.268 222 Q C -1.823 173.969 176.000 -0.346 0.000 1.010 222 Q CA -0.294 55.360 55.803 -0.249 0.000 0.856 222 Q CB 2.141 30.738 28.738 -0.236 0.000 1.349 222 Q HN 0.417 nan 8.270 nan 0.000 0.412 223 E N 2.168 122.182 120.200 -0.311 0.000 2.222 223 E HA 0.415 4.765 4.350 -0.000 0.000 0.272 223 E C -0.493 175.729 176.600 -0.629 0.000 0.982 223 E CA -0.777 55.335 56.400 -0.481 0.000 0.842 223 E CB 0.848 30.486 29.700 -0.103 0.000 1.144 223 E HN 0.625 nan 8.360 nan 0.000 0.397 224 N N 1.710 119.766 118.700 -1.073 0.000 2.689 224 N HA -0.229 4.511 4.740 -0.000 0.000 0.263 224 N C -0.555 174.710 175.510 -0.408 0.000 0.987 224 N CA 0.448 53.128 53.050 -0.616 0.000 0.782 224 N CB -1.032 37.270 38.487 -0.310 0.000 0.903 224 N HN 0.351 nan 8.380 nan 0.000 0.547 225 L N 0.569 121.528 121.223 -0.440 0.000 2.490 225 L HA 0.034 4.374 4.340 -0.000 0.000 0.274 225 L C 0.467 177.185 176.870 -0.253 0.000 1.201 225 L CA 0.800 55.450 54.840 -0.316 0.000 0.869 225 L CB 0.470 42.340 42.059 -0.316 0.000 1.123 225 L HN 0.204 nan 8.230 nan 0.000 0.484 226 Q N 4.800 124.472 119.800 -0.213 0.000 2.325 226 Q HA 0.462 4.802 4.340 -0.000 0.000 0.270 226 Q C -0.755 175.143 176.000 -0.169 0.000 1.020 226 Q CA -0.384 55.318 55.803 -0.169 0.000 0.785 226 Q CB 2.211 30.869 28.738 -0.133 0.000 1.259 226 Q HN 0.749 nan 8.270 nan 0.000 0.452 227 I N 3.883 124.359 120.570 -0.157 0.000 2.474 227 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 227 I C -2.088 173.967 176.117 -0.104 0.000 1.048 227 I CA -2.159 59.046 61.300 -0.158 0.000 1.383 227 I CB 1.033 38.945 38.000 -0.147 0.000 1.412 227 I HN 0.464 nan 8.210 nan 0.000 0.531 228 P HA 0.020 nan 4.420 nan 0.000 0.267 228 P C -0.265 177.019 177.300 -0.028 0.000 1.201 228 P CA -0.138 62.931 63.100 -0.052 0.000 0.775 228 P CB 0.386 32.065 31.700 -0.035 0.000 0.854 229 K N -0.098 120.293 120.400 -0.015 0.000 2.217 229 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 229 K C 1.056 177.669 176.600 0.023 0.000 1.051 229 K CA 1.056 57.345 56.287 0.003 0.000 0.952 229 K CB -0.081 32.421 32.500 0.002 0.000 0.736 229 K HN 0.481 nan 8.250 nan 0.000 0.453 230 S N -1.043 114.670 115.700 0.021 0.000 2.569 230 S HA 0.703 5.173 4.470 -0.000 0.000 0.280 230 S C -1.100 173.512 174.600 0.020 0.000 1.111 230 S CA -0.400 57.821 58.200 0.034 0.000 0.887 230 S CB 2.173 65.386 63.200 0.022 0.000 1.095 230 S HN 0.248 nan 8.310 nan 0.000 0.476 231 G N 2.163 110.976 108.800 0.022 0.000 2.750 231 G HA2 0.378 4.338 3.960 -0.000 0.000 0.298 231 G HA3 0.378 4.338 3.960 -0.000 0.000 0.298 231 G C -1.274 173.563 174.900 -0.104 0.000 1.412 231 G CA -0.716 44.376 45.100 -0.012 0.000 1.078 231 G HN 0.620 nan 8.290 nan 0.000 0.573 232 K N 1.658 121.893 120.400 -0.274 0.000 3.173 232 K HA 0.346 4.666 4.320 -0.000 0.000 0.255 232 K C -0.252 176.133 176.600 -0.359 0.000 1.235 232 K CA 0.090 55.930 56.287 -0.746 0.000 1.250 232 K CB 0.005 32.092 32.500 -0.688 0.000 1.382 232 K HN 0.398 nan 8.250 nan 0.000 0.421 233 I N 0.886 121.469 120.570 0.022 0.000 2.533 233 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 233 I C -0.706 175.685 176.117 0.457 0.000 1.056 233 I CA -1.335 60.094 61.300 0.214 0.000 1.057 233 I CB 1.306 39.372 38.000 0.110 0.000 1.240 233 I HN 0.112 nan 8.210 nan 0.000 0.423 234 Y N 3.009 123.530 120.300 0.369 0.000 2.499 234 Y HA 0.806 5.356 4.550 -0.000 0.000 0.347 234 Y C -0.535 175.622 175.900 0.428 0.000 0.987 234 Y CA -1.082 57.287 58.100 0.449 0.000 1.044 234 Y CB 1.988 40.728 38.460 0.466 0.000 1.245 234 Y HN 0.402 nan 8.280 nan 0.000 0.461 235 S N 4.188 120.160 115.700 0.453 0.000 2.652 235 S HA 0.690 5.160 4.470 -0.000 0.000 0.252 235 S C -1.903 172.802 174.600 0.175 0.000 1.219 235 S CA -0.399 58.012 58.200 0.352 0.000 1.151 235 S CB -0.449 63.001 63.200 0.417 0.000 1.080 235 S HN 0.578 nan 8.310 nan 0.000 0.481 236 F N 2.331 122.311 119.950 0.051 0.000 2.626 236 F HA 0.475 5.002 4.527 -0.000 0.000 0.311 236 F C 0.172 175.495 175.800 -0.795 0.000 1.088 236 F CA -1.114 56.742 58.000 -0.241 0.000 0.949 236 F CB 1.382 40.446 39.000 0.107 0.000 1.322 236 F HN 0.437 nan 8.300 nan 0.000 0.461 237 N N 1.686 119.918 118.700 -0.780 0.000 2.807 237 N HA 0.052 4.792 4.740 -0.000 0.000 0.259 237 N C 0.567 175.996 175.510 -0.136 0.000 1.149 237 N CA 0.351 52.984 53.050 -0.696 0.000 1.042 237 N CB 0.048 38.245 38.487 -0.483 0.000 1.367 237 N HN 0.659 nan 8.380 nan 0.000 0.516 238 E N 1.199 121.377 120.200 -0.037 0.000 2.455 238 E HA -0.109 4.241 4.350 -0.000 0.000 0.202 238 E C 1.347 177.822 176.600 -0.209 0.000 1.045 238 E CA 0.517 56.901 56.400 -0.025 0.000 0.872 238 E CB 0.077 29.813 29.700 0.060 0.000 0.792 238 E HN 0.718 nan 8.360 nan 0.000 0.542 239 G N 0.797 109.485 108.800 -0.186 0.000 2.535 239 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 239 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 239 G C 1.114 175.855 174.900 -0.265 0.000 1.122 239 G CA 0.357 45.352 45.100 -0.175 0.000 0.769 239 G HN 0.253 nan 8.290 nan 0.000 0.549 240 N N -1.192 117.228 118.700 -0.466 0.000 2.235 240 N HA 0.112 4.852 4.740 -0.000 0.000 0.209 240 N C 1.152 175.959 175.510 -1.172 0.000 1.122 240 N CA -0.485 52.189 53.050 -0.628 0.000 0.845 240 N CB 0.087 38.278 38.487 -0.493 0.000 1.004 240 N HN 0.391 nan 8.380 nan 0.000 0.499 241 Y N 2.024 121.590 120.300 -1.224 0.000 2.193 241 Y HA -0.217 4.333 4.550 0.000 0.000 0.285 241 Y C 1.610 177.205 175.900 -0.508 0.000 1.166 241 Y CA 1.633 59.087 58.100 -1.077 0.000 1.181 241 Y CB 0.180 38.339 38.460 -0.502 0.000 0.976 241 Y HN -0.102 nan 8.280 nan 0.000 0.520 242 K N 0.114 120.397 120.400 -0.195 0.000 2.525 242 K HA 0.048 4.368 4.320 -0.000 0.000 0.192 242 K C 1.070 177.585 176.600 -0.143 0.000 1.029 242 K CA 0.552 56.776 56.287 -0.104 0.000 1.029 242 K CB 0.026 32.517 32.500 -0.015 0.000 0.814 242 K HN 0.421 nan 8.250 nan 0.000 0.503 243 L N -0.204 120.869 121.223 -0.249 0.000 2.667 243 L HA 0.171 4.511 4.340 -0.000 0.000 0.232 243 L C 0.056 176.959 176.870 0.054 0.000 1.138 243 L CA -0.399 54.375 54.840 -0.110 0.000 0.921 243 L CB 0.023 42.020 42.059 -0.104 0.000 1.180 243 L HN 0.092 nan 8.230 nan 0.000 0.487 244 W N 0.855 122.112 121.300 -0.072 0.000 2.516 244 W HA 0.311 4.971 4.660 0.001 0.000 0.343 244 W C 0.273 176.734 176.519 -0.096 0.000 1.094 244 W CA -1.590 55.711 57.345 -0.074 0.000 1.250 244 W CB 0.578 29.968 29.460 -0.117 0.000 1.308 244 W HN -0.123 nan 8.180 nan 0.000 0.588 245 D N 0.790 121.300 120.400 0.185 0.000 2.390 245 D HA -0.074 4.566 4.640 -0.000 0.000 0.236 245 D C 1.165 177.487 176.300 0.037 0.000 1.189 245 D CA 0.336 54.384 54.000 0.080 0.000 0.887 245 D CB 0.734 41.571 40.800 0.061 0.000 1.198 245 D HN 0.279 nan 8.370 nan 0.000 0.444 246 E N 0.491 120.698 120.200 0.013 0.000 2.110 246 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 246 E C 1.431 178.037 176.600 0.011 0.000 0.988 246 E CA 1.106 57.504 56.400 -0.005 0.000 0.804 246 E CB -0.134 29.569 29.700 0.004 0.000 0.745 246 E HN 0.422 nan 8.360 nan 0.000 0.458 247 N N -0.393 118.321 118.700 0.023 0.000 2.069 247 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 247 N C 1.498 177.029 175.510 0.036 0.000 1.031 247 N CA 1.103 54.178 53.050 0.042 0.000 0.852 247 N CB -0.177 38.323 38.487 0.021 0.000 1.018 247 N HN 0.069 nan 8.380 nan 0.000 0.423 248 L N 1.541 122.746 121.223 -0.030 0.000 2.056 248 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 248 L C 1.612 178.457 176.870 -0.042 0.000 1.078 248 L CA 1.638 56.415 54.840 -0.104 0.000 0.749 248 L CB -0.370 41.553 42.059 -0.225 0.000 0.901 248 L HN 0.046 nan 8.230 nan 0.000 0.433 249 K N -0.147 120.230 120.400 -0.037 0.000 2.074 249 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 249 K C 2.251 178.862 176.600 0.017 0.000 1.048 249 K CA 2.179 58.397 56.287 -0.116 0.000 0.926 249 K CB -0.415 31.865 32.500 -0.368 0.000 0.713 249 K HN 0.450 nan 8.250 nan 0.000 0.444 250 K N 1.175 121.599 120.400 0.040 0.000 2.025 250 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 250 K C 1.832 178.434 176.600 0.003 0.000 1.049 250 K CA 1.707 58.047 56.287 0.089 0.000 0.933 250 K CB -1.422 31.183 32.500 0.176 0.000 0.714 250 K HN 0.382 nan 8.250 nan 0.000 0.438 251 Y N 1.192 121.349 120.300 -0.239 0.000 2.040 251 Y HA -0.268 4.282 4.550 -0.000 0.000 0.275 251 Y C 2.112 177.649 175.900 -0.605 0.000 1.171 251 Y CA 2.162 59.785 58.100 -0.796 0.000 1.123 251 Y CB -0.039 37.943 38.460 -0.797 0.000 0.963 251 Y HN 0.175 nan 8.280 nan 0.000 0.493 252 I N 0.684 120.931 120.570 -0.538 0.000 2.226 252 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 252 I C 1.856 177.704 176.117 -0.449 0.000 1.100 252 I CA 1.699 62.643 61.300 -0.593 0.000 1.374 252 I CB -1.293 36.666 38.000 -0.068 0.000 1.057 252 I HN 0.376 nan 8.210 nan 0.000 0.413 253 D N 1.094 121.381 120.400 -0.188 0.000 2.144 253 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 253 D C 1.615 177.790 176.300 -0.208 0.000 0.984 253 D CA 1.172 55.098 54.000 -0.123 0.000 0.834 253 D CB -0.261 40.539 40.800 0.000 0.000 0.955 253 D HN 0.329 nan 8.370 nan 0.000 0.465 254 D N 0.102 120.338 120.400 -0.273 0.000 2.312 254 D HA -0.038 4.602 4.640 -0.000 0.000 0.211 254 D C 2.154 178.201 176.300 -0.422 0.000 0.964 254 D CA 0.116 53.955 54.000 -0.268 0.000 0.877 254 D CB -0.055 40.642 40.800 -0.172 0.000 0.924 254 D HN 0.278 nan 8.370 nan 0.000 0.515 255 L N 0.197 120.999 121.223 -0.702 0.000 2.291 255 L HA -0.054 4.286 4.340 -0.000 0.000 0.214 255 L C 1.882 178.516 176.870 -0.393 0.000 1.120 255 L CA 0.866 55.168 54.840 -0.896 0.000 0.799 255 L CB -0.128 41.083 42.059 -1.413 0.000 0.925 255 L HN -0.088 nan 8.230 nan 0.000 0.446 256 K N -0.377 119.851 120.400 -0.286 0.000 2.487 256 K HA 0.023 4.343 4.320 -0.000 0.000 0.192 256 K C 0.121 176.694 176.600 -0.045 0.000 1.027 256 K CA 0.077 56.306 56.287 -0.097 0.000 1.054 256 K CB 0.196 32.633 32.500 -0.105 0.000 0.824 256 K HN 0.118 nan 8.250 nan 0.000 0.510 257 E N 2.361 122.524 120.200 -0.061 0.000 2.217 257 E HA 0.102 4.452 4.350 -0.000 0.000 0.279 257 E C -2.397 174.215 176.600 0.020 0.000 1.068 257 E CA -2.306 54.081 56.400 -0.022 0.000 0.882 257 E CB 0.563 30.247 29.700 -0.027 0.000 1.039 257 E HN 0.023 nan 8.360 nan 0.000 0.418 258 P HA -0.009 nan 4.420 nan 0.000 0.265 258 P C 0.482 177.805 177.300 0.038 0.000 1.193 258 P CA 0.046 63.168 63.100 0.037 0.000 0.765 258 P CB 0.569 32.283 31.700 0.023 0.000 0.823 259 G N 2.735 111.562 108.800 0.046 0.000 2.590 259 G HA2 0.280 4.240 3.960 -0.000 0.000 0.276 259 G HA3 0.280 4.240 3.960 -0.000 0.000 0.276 259 G C -1.093 173.822 174.900 0.025 0.000 1.337 259 G CA -0.149 44.975 45.100 0.040 0.000 1.030 259 G HN 0.449 nan 8.290 nan 0.000 0.534 260 P HA 0.035 nan 4.420 nan 0.000 0.225 260 P C 2.210 179.516 177.300 0.011 0.000 1.156 260 P CA 2.111 65.219 63.100 0.014 0.000 0.787 260 P CB -0.147 31.561 31.700 0.013 0.000 0.802 261 S N -1.786 113.920 115.700 0.011 0.000 2.447 261 S HA 0.257 4.727 4.470 -0.000 0.000 0.233 261 S C 1.915 176.520 174.600 0.007 0.000 1.006 261 S CA 1.134 59.338 58.200 0.007 0.000 0.957 261 S CB -0.752 62.450 63.200 0.004 0.000 0.773 261 S HN 0.730 nan 8.310 nan 0.000 0.507 262 G N 0.159 108.966 108.800 0.012 0.000 2.157 262 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.248 262 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.248 262 G C 0.028 174.938 174.900 0.016 0.000 0.979 262 G CA 0.249 45.357 45.100 0.013 0.000 0.650 262 G HN 1.084 nan 8.290 nan 0.000 0.529 263 K N 1.227 121.638 120.400 0.018 0.000 2.265 263 K HA 0.856 5.176 4.320 -0.000 0.000 0.267 263 K C -1.670 174.959 176.600 0.048 0.000 0.994 263 K CA -1.282 55.018 56.287 0.022 0.000 0.860 263 K CB 1.685 34.188 32.500 0.004 0.000 1.099 263 K HN 0.270 nan 8.250 nan 0.000 0.448 264 P HA 0.174 nan 4.420 nan 0.000 0.275 264 P C -0.527 176.899 177.300 0.210 0.000 1.266 264 P CA -0.461 62.722 63.100 0.139 0.000 0.793 264 P CB 0.260 32.024 31.700 0.107 0.000 1.074 265 Y N -0.728 119.603 120.300 0.051 0.000 2.511 265 Y HA 0.069 4.619 4.550 -0.000 0.000 0.347 265 Y C 1.395 177.405 175.900 0.184 0.000 1.257 265 Y CA 0.759 58.942 58.100 0.138 0.000 1.469 265 Y CB -0.053 38.530 38.460 0.205 0.000 1.353 265 Y HN 0.216 nan 8.280 nan 0.000 0.617 266 S N 0.827 116.674 115.700 0.246 0.000 2.541 266 S HA 0.740 5.210 4.470 -0.000 0.000 0.283 266 S C -0.499 174.128 174.600 0.045 0.000 1.196 266 S CA -0.801 57.477 58.200 0.129 0.000 1.062 266 S CB 1.132 64.352 63.200 0.034 0.000 1.009 266 S HN 0.710 nan 8.310 nan 0.000 0.502 267 A N 3.410 126.167 122.820 -0.106 0.000 2.288 267 A HA 0.800 5.120 4.320 -0.000 0.000 0.320 267 A C -0.390 177.094 177.584 -0.166 0.000 1.217 267 A CA -0.819 50.953 52.037 -0.442 0.000 0.840 267 A CB 0.558 19.270 19.000 -0.480 0.000 1.179 267 A HN 0.606 nan 8.150 nan 0.000 0.504 268 R N 1.139 121.577 120.500 -0.104 0.000 2.538 268 R HA 0.449 4.789 4.340 -0.000 0.000 0.292 268 R C -2.222 174.167 176.300 0.148 0.000 1.008 268 R CA -0.481 55.633 56.100 0.022 0.000 0.896 268 R CB 1.449 31.767 30.300 0.029 0.000 1.187 268 R HN 0.769 nan 8.270 nan 0.000 0.440 269 Y N 2.936 123.239 120.300 0.005 0.000 2.287 269 Y HA 0.314 4.863 4.550 -0.000 0.000 0.325 269 Y C 0.177 176.104 175.900 0.046 0.000 1.139 269 Y CA -0.438 57.694 58.100 0.052 0.000 1.167 269 Y CB 0.897 39.392 38.460 0.057 0.000 1.158 269 Y HN 0.633 nan 8.280 nan 0.000 0.434 270 I N 3.409 123.808 120.570 -0.284 0.000 2.584 270 I HA 0.088 4.258 4.170 -0.000 0.000 0.255 270 I C 1.848 177.791 176.117 -0.289 0.000 1.145 270 I CA 1.523 62.703 61.300 -0.199 0.000 1.462 270 I CB -0.038 37.874 38.000 -0.146 0.000 1.102 270 I HN 0.993 nan 8.210 nan 0.000 0.433 271 G N 0.331 108.732 108.800 -0.664 0.000 2.232 271 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.226 271 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.226 271 G C 0.636 175.406 174.900 -0.216 0.000 0.996 271 G CA 0.211 45.064 45.100 -0.412 0.000 0.626 271 G HN 0.371 nan 8.290 nan 0.000 0.509 272 S N 0.543 116.115 115.700 -0.212 0.000 2.422 272 S HA 0.553 5.023 4.470 -0.000 0.000 0.298 272 S C 1.475 175.962 174.600 -0.188 0.000 1.118 272 S CA 0.128 58.246 58.200 -0.136 0.000 1.083 272 S CB 1.170 64.309 63.200 -0.101 0.000 0.971 272 S HN 1.069 nan 8.310 nan 0.000 0.478 273 L N 7.041 128.177 121.223 -0.146 0.000 2.012 273 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 273 L C 2.044 178.729 176.870 -0.309 0.000 1.073 273 L CA 2.041 56.747 54.840 -0.222 0.000 0.748 273 L CB -0.740 41.245 42.059 -0.123 0.000 0.891 273 L HN 0.637 nan 8.230 nan 0.000 0.431 274 V N -0.075 119.683 119.914 -0.260 0.000 2.307 274 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 274 V C 2.620 178.554 176.094 -0.266 0.000 1.045 274 V CA 1.673 63.767 62.300 -0.343 0.000 1.024 274 V CB -1.502 30.127 31.823 -0.323 0.000 0.651 274 V HN 0.625 nan 8.190 nan 0.000 0.449 275 G N -0.240 108.451 108.800 -0.182 0.000 2.491 275 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.218 275 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.218 275 G C 1.310 176.145 174.900 -0.108 0.000 1.180 275 G CA 1.224 46.259 45.100 -0.109 0.000 0.774 275 G HN 0.489 nan 8.290 nan 0.000 0.562 276 D N -0.353 119.921 120.400 -0.210 0.000 2.144 276 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 276 D C 2.025 178.161 176.300 -0.274 0.000 0.978 276 D CA 0.468 54.319 54.000 -0.248 0.000 0.833 276 D CB -0.234 40.323 40.800 -0.406 0.000 0.961 276 D HN 0.275 nan 8.370 nan 0.000 0.470 277 F N 1.273 120.911 119.950 -0.520 0.000 2.075 277 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 277 F C 2.436 178.095 175.800 -0.235 0.000 1.113 277 F CA 1.615 59.362 58.000 -0.422 0.000 1.218 277 F CB -0.647 38.057 39.000 -0.492 0.000 0.984 277 F HN -0.010 nan 8.300 nan 0.000 0.472 278 H N 0.295 119.136 119.070 -0.381 0.000 2.289 278 H HA -0.196 4.360 4.556 -0.000 0.000 0.296 278 H C 2.609 177.788 175.328 -0.248 0.000 1.091 278 H CA 2.568 58.433 56.048 -0.306 0.000 1.274 278 H CB -0.378 29.314 29.762 -0.117 0.000 1.364 278 H HN 0.224 nan 8.280 nan 0.000 0.490 279 R N -0.583 119.848 120.500 -0.116 0.000 2.105 279 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 279 R C 1.874 178.112 176.300 -0.102 0.000 1.135 279 R CA 1.950 58.032 56.100 -0.030 0.000 0.967 279 R CB -0.302 30.041 30.300 0.072 0.000 0.861 279 R HN 0.417 nan 8.270 nan 0.000 0.442 280 T N 1.603 116.053 114.554 -0.174 0.000 2.737 280 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 280 T C 1.678 176.211 174.700 -0.279 0.000 1.038 280 T CA 1.064 63.075 62.100 -0.148 0.000 1.144 280 T CB -0.226 68.583 68.868 -0.099 0.000 0.866 280 T HN 0.121 nan 8.240 nan 0.000 0.434 281 L N 0.801 121.723 121.223 -0.502 0.000 2.012 281 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 281 L C 2.160 178.747 176.870 -0.473 0.000 1.073 281 L CA 1.622 56.142 54.840 -0.533 0.000 0.748 281 L CB -0.679 40.957 42.059 -0.705 0.000 0.891 281 L HN 0.256 nan 8.230 nan 0.000 0.431 282 L N -2.211 118.646 121.223 -0.610 0.000 2.049 282 L HA -0.190 4.150 4.340 -0.000 0.000 0.203 282 L C 2.097 178.527 176.870 -0.733 0.000 1.074 282 L CA 1.370 55.742 54.840 -0.780 0.000 0.749 282 L CB -0.522 40.816 42.059 -1.201 0.000 0.907 282 L HN 0.267 nan 8.230 nan 0.000 0.439 283 Y N -0.357 119.846 120.300 -0.163 0.000 2.462 283 Y HA 0.316 4.866 4.550 0.000 0.000 0.261 283 Y C 1.407 177.257 175.900 -0.083 0.000 1.146 283 Y CA 0.178 58.215 58.100 -0.106 0.000 1.283 283 Y CB 0.133 38.543 38.460 -0.084 0.000 1.090 283 Y HN 0.288 nan 8.280 nan 0.000 0.526 284 G N -0.039 108.746 108.800 -0.024 0.000 2.828 284 G HA2 0.248 4.208 3.960 -0.000 0.000 0.463 284 G HA3 0.248 4.208 3.960 -0.000 0.000 0.463 284 G C 0.106 175.043 174.900 0.061 0.000 1.394 284 G CA -0.453 44.646 45.100 -0.001 0.000 0.862 284 G HN 1.116 nan 8.290 nan 0.000 0.540 285 G N -1.359 107.498 108.800 0.095 0.000 2.337 285 G HA2 0.455 4.415 3.960 -0.000 0.000 0.197 285 G HA3 0.455 4.415 3.960 -0.000 0.000 0.197 285 G C -0.589 174.445 174.900 0.222 0.000 1.238 285 G CA 0.170 45.378 45.100 0.180 0.000 1.119 285 G HN 2.292 nan 8.290 nan 0.000 0.514 286 I N -0.369 120.389 120.570 0.314 0.000 2.722 286 I HA 0.755 4.925 4.170 -0.000 0.000 0.295 286 I C -1.498 174.792 176.117 0.288 0.000 1.161 286 I CA -1.284 60.207 61.300 0.318 0.000 1.032 286 I CB 2.096 40.345 38.000 0.415 0.000 1.244 286 I HN 0.989 nan 8.210 nan 0.000 0.421 287 Y N 6.142 126.461 120.300 0.031 0.000 2.425 287 Y HA 0.843 5.393 4.550 -0.000 0.000 0.344 287 Y C -0.646 175.025 175.900 -0.383 0.000 0.969 287 Y CA -0.629 57.394 58.100 -0.129 0.000 1.052 287 Y CB 2.139 40.605 38.460 0.010 0.000 1.215 287 Y HN 0.579 nan 8.280 nan 0.000 0.451 288 G N 3.640 111.449 108.800 -1.652 0.000 2.682 288 G HA2 0.413 4.373 3.960 -0.000 0.000 0.300 288 G HA3 0.413 4.373 3.960 -0.000 0.000 0.300 288 G C -2.690 171.469 174.900 -1.236 0.000 1.391 288 G CA -0.611 43.566 45.100 -1.537 0.000 0.990 288 G HN 0.510 nan 8.290 nan 0.000 0.501 289 Y N 2.909 122.685 120.300 -0.873 0.000 2.787 289 Y HA 0.445 4.995 4.550 0.000 0.000 0.352 289 Y C -2.325 173.336 175.900 -0.399 0.000 1.027 289 Y CA -2.620 55.212 58.100 -0.448 0.000 1.219 289 Y CB 1.762 40.068 38.460 -0.258 0.000 1.110 289 Y HN 0.349 nan 8.280 nan 0.000 0.614 290 P HA 0.240 nan 4.420 nan 0.000 0.274 290 P C -0.555 176.813 177.300 0.113 0.000 1.256 290 P CA -0.458 62.572 63.100 -0.116 0.000 0.795 290 P CB 0.753 32.277 31.700 -0.294 0.000 1.038 291 R N 0.721 121.276 120.500 0.092 0.000 2.679 291 R HA 0.470 4.810 4.340 -0.000 0.000 0.269 291 R C -0.445 175.996 176.300 0.234 0.000 1.076 291 R CA -0.314 55.874 56.100 0.147 0.000 1.160 291 R CB -0.098 30.270 30.300 0.113 0.000 1.054 291 R HN 0.489 nan 8.270 nan 0.000 0.507 292 D N -0.548 120.004 120.400 0.253 0.000 2.744 292 D HA 0.187 4.827 4.640 -0.000 0.000 0.304 292 D C -0.170 176.233 176.300 0.171 0.000 1.179 292 D CA -1.010 53.170 54.000 0.301 0.000 1.024 292 D CB 0.839 41.866 40.800 0.378 0.000 1.453 292 D HN 0.465 nan 8.370 nan 0.000 0.529 293 K N -0.609 119.870 120.400 0.132 0.000 2.217 293 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 293 K C 1.442 178.084 176.600 0.071 0.000 1.051 293 K CA 0.931 57.267 56.287 0.082 0.000 0.952 293 K CB 0.051 32.583 32.500 0.053 0.000 0.736 293 K HN 0.288 nan 8.250 nan 0.000 0.453 294 K N 0.168 120.615 120.400 0.078 0.000 2.128 294 K HA 0.070 4.390 4.320 -0.000 0.000 0.202 294 K C 0.583 177.229 176.600 0.075 0.000 1.050 294 K CA 0.600 56.928 56.287 0.067 0.000 0.966 294 K CB 0.372 32.910 32.500 0.063 0.000 0.759 294 K HN -0.164 nan 8.250 nan 0.000 0.454 295 S N 1.921 117.682 115.700 0.102 0.000 3.158 295 S HA 0.211 4.681 4.470 -0.000 0.000 0.215 295 S C 0.303 174.957 174.600 0.090 0.000 1.359 295 S CA -0.264 57.992 58.200 0.093 0.000 0.974 295 S CB 0.748 64.020 63.200 0.119 0.000 1.336 295 S HN 0.147 nan 8.310 nan 0.000 0.488 296 K N 1.899 122.342 120.400 0.071 0.000 2.218 296 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 296 K C 0.746 177.384 176.600 0.063 0.000 1.046 296 K CA 0.939 57.267 56.287 0.068 0.000 0.933 296 K CB 0.030 32.561 32.500 0.052 0.000 0.728 296 K HN 0.391 nan 8.250 nan 0.000 0.454 297 N N -0.078 118.652 118.700 0.050 0.000 2.338 297 N HA 0.102 4.842 4.740 -0.000 0.000 0.251 297 N C -0.075 175.449 175.510 0.022 0.000 1.199 297 N CA 0.490 53.564 53.050 0.040 0.000 0.879 297 N CB 1.492 39.997 38.487 0.029 0.000 1.159 297 N HN 0.244 nan 8.380 nan 0.000 0.514 298 G N 1.654 110.474 108.800 0.033 0.000 2.757 298 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.638 298 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.638 298 G C 0.214 175.057 174.900 -0.095 0.000 1.344 298 G CA 0.022 45.117 45.100 -0.008 0.000 0.855 298 G HN 0.298 nan 8.290 nan 0.000 0.537 299 K N -0.980 119.235 120.400 -0.308 0.000 2.329 299 K HA 0.380 4.700 4.320 -0.000 0.000 0.198 299 K C 1.270 177.659 176.600 -0.352 0.000 1.085 299 K CA -0.056 56.012 56.287 -0.365 0.000 0.961 299 K CB -0.040 32.063 32.500 -0.661 0.000 0.971 299 K HN 0.487 nan 8.250 nan 0.000 0.502 300 L N 3.323 124.283 121.223 -0.439 0.000 2.426 300 L HA 0.183 4.523 4.340 -0.000 0.000 0.271 300 L C -0.033 176.766 176.870 -0.118 0.000 1.169 300 L CA -0.307 54.386 54.840 -0.246 0.000 0.836 300 L CB 0.764 42.696 42.059 -0.212 0.000 1.112 300 L HN 0.153 nan 8.230 nan 0.000 0.465 301 R N 2.086 122.562 120.500 -0.039 0.000 2.390 301 R HA 0.098 4.438 4.340 -0.000 0.000 0.291 301 R C 0.837 177.105 176.300 -0.054 0.000 1.070 301 R CA -0.724 55.382 56.100 0.011 0.000 1.014 301 R CB 0.829 31.244 30.300 0.191 0.000 1.007 301 R HN 0.472 nan 8.270 nan 0.000 0.466 302 L N 3.731 124.901 121.223 -0.089 0.000 1.956 302 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 302 L C 1.760 178.523 176.870 -0.178 0.000 1.073 302 L CA 1.895 56.667 54.840 -0.113 0.000 0.762 302 L CB -0.615 41.383 42.059 -0.102 0.000 0.889 302 L HN 0.711 nan 8.230 nan 0.000 0.433 303 L N -1.618 119.399 121.223 -0.345 0.000 2.027 303 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 303 L C 2.270 178.901 176.870 -0.398 0.000 1.074 303 L CA 1.784 56.341 54.840 -0.472 0.000 0.745 303 L CB -0.858 40.725 42.059 -0.792 0.000 0.898 303 L HN 0.380 nan 8.230 nan 0.000 0.433 304 Y N -0.479 119.813 120.300 -0.015 0.000 2.286 304 Y HA -0.014 4.536 4.550 -0.000 0.000 0.293 304 Y C 2.356 178.225 175.900 -0.051 0.000 1.124 304 Y CA 1.207 59.296 58.100 -0.019 0.000 1.178 304 Y CB -0.366 38.078 38.460 -0.027 0.000 1.010 304 Y HN 0.274 nan 8.280 nan 0.000 0.536 305 E N -1.953 118.269 120.200 0.037 0.000 2.288 305 E HA 0.047 4.397 4.350 -0.000 0.000 0.200 305 E C 2.032 178.566 176.600 -0.111 0.000 0.880 305 E CA 0.782 57.151 56.400 -0.051 0.000 0.971 305 E CB -0.491 29.174 29.700 -0.058 0.000 0.954 305 E HN 0.226 nan 8.360 nan 0.000 0.489 306 C N 1.046 120.288 119.300 -0.097 0.000 2.457 306 C HA 0.135 4.595 4.460 -0.000 0.000 0.278 306 C C 2.731 177.669 174.990 -0.086 0.000 1.309 306 C CA 0.835 59.791 59.018 -0.103 0.000 1.735 306 C CB -0.783 26.912 27.740 -0.075 0.000 1.992 306 C HN 0.514 nan 8.230 nan 0.000 0.493 307 A N 1.843 124.629 122.820 -0.058 0.000 1.873 307 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 307 A C 0.170 177.756 177.584 0.004 0.000 1.186 307 A CA 1.672 53.701 52.037 -0.013 0.000 0.616 307 A CB -1.808 17.194 19.000 0.004 0.000 0.823 307 A HN 0.440 nan 8.150 nan 0.000 0.442 308 P HA -0.114 nan 4.420 nan 0.000 0.217 308 P C 1.561 178.834 177.300 -0.045 0.000 1.150 308 P CA 1.321 64.402 63.100 -0.031 0.000 0.832 308 P CB -0.217 31.433 31.700 -0.084 0.000 0.787 309 M N -1.372 118.114 119.600 -0.190 0.000 2.254 309 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 309 M C 2.095 178.302 176.300 -0.155 0.000 1.066 309 M CA 1.488 56.543 55.300 -0.408 0.000 1.123 309 M CB -0.815 31.248 32.600 -0.895 0.000 1.388 309 M HN -0.138 nan 8.290 nan 0.000 0.425 310 S N 0.425 116.095 115.700 -0.050 0.000 2.371 310 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 310 S C 1.641 176.320 174.600 0.131 0.000 1.029 310 S CA 0.937 59.168 58.200 0.052 0.000 0.978 310 S CB -0.398 62.831 63.200 0.047 0.000 0.833 310 S HN 0.401 nan 8.310 nan 0.000 0.466 311 F N 2.490 122.432 119.950 -0.014 0.000 2.120 311 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 311 F C 1.791 177.604 175.800 0.022 0.000 1.095 311 F CA 1.111 59.109 58.000 -0.004 0.000 1.249 311 F CB -0.460 38.519 39.000 -0.035 0.000 0.995 311 F HN 0.133 nan 8.300 nan 0.000 0.480 312 I N -1.082 119.516 120.570 0.046 0.000 2.179 312 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 312 I C 2.489 178.621 176.117 0.026 0.000 1.088 312 I CA 1.273 62.571 61.300 -0.004 0.000 1.357 312 I CB -0.714 37.401 38.000 0.191 0.000 1.051 312 I HN 0.039 nan 8.210 nan 0.000 0.409 313 V N 0.787 120.805 119.914 0.173 0.000 2.626 313 V HA -0.218 3.902 4.120 -0.000 0.000 0.252 313 V C 2.265 178.368 176.094 0.014 0.000 1.067 313 V CA 1.847 64.231 62.300 0.140 0.000 1.081 313 V CB -0.385 31.602 31.823 0.273 0.000 0.686 313 V HN 0.410 nan 8.190 nan 0.000 0.468 314 E N -0.941 119.251 120.200 -0.014 0.000 2.150 314 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 314 E C 2.187 178.719 176.600 -0.114 0.000 0.985 314 E CA 0.999 57.372 56.400 -0.046 0.000 0.814 314 E CB -0.045 29.643 29.700 -0.020 0.000 0.752 314 E HN 0.590 nan 8.360 nan 0.000 0.466 315 Q N -0.392 119.283 119.800 -0.207 0.000 2.245 315 Q HA 0.001 4.341 4.340 -0.000 0.000 0.201 315 Q C 1.810 177.716 176.000 -0.157 0.000 0.955 315 Q CA 0.868 56.535 55.803 -0.227 0.000 0.870 315 Q CB 0.209 28.730 28.738 -0.362 0.000 0.945 315 Q HN 0.188 nan 8.270 nan 0.000 0.461 316 A N -0.476 122.261 122.820 -0.138 0.000 2.218 316 A HA 0.356 4.676 4.320 -0.000 0.000 0.209 316 A C 1.358 178.877 177.584 -0.108 0.000 1.168 316 A CA 0.983 52.937 52.037 -0.138 0.000 0.804 316 A CB 0.130 19.044 19.000 -0.143 0.000 0.834 316 A HN 0.379 nan 8.150 nan 0.000 0.482 317 G N -2.449 106.303 108.800 -0.079 0.000 2.138 317 G HA2 0.101 4.061 3.960 -0.000 0.000 0.193 317 G HA3 0.101 4.061 3.960 -0.000 0.000 0.193 317 G C 0.585 175.466 174.900 -0.031 0.000 0.998 317 G CA 0.176 45.244 45.100 -0.054 0.000 0.668 317 G HN 1.284 nan 8.290 nan 0.000 0.516 318 G N -0.863 107.926 108.800 -0.018 0.000 3.122 318 G HA2 0.750 4.710 3.960 -0.000 0.000 0.180 318 G HA3 0.750 4.710 3.960 -0.000 0.000 0.180 318 G C -0.549 174.372 174.900 0.034 0.000 1.279 318 G CA -0.168 44.938 45.100 0.010 0.000 0.987 318 G HN 0.453 nan 8.290 nan 0.000 0.589 319 K N -1.290 119.147 120.400 0.062 0.000 2.523 319 K HA 0.558 4.878 4.320 -0.000 0.000 0.257 319 K C -1.171 175.486 176.600 0.096 0.000 0.932 319 K CA -0.720 55.608 56.287 0.068 0.000 0.812 319 K CB 2.220 34.755 32.500 0.059 0.000 1.326 319 K HN 0.715 nan 8.250 nan 0.000 0.433 320 G N 1.012 109.866 108.800 0.090 0.000 2.574 320 G HA2 0.474 4.434 3.960 -0.000 0.000 0.306 320 G HA3 0.474 4.434 3.960 -0.000 0.000 0.306 320 G C -1.180 173.767 174.900 0.078 0.000 1.334 320 G CA -0.305 44.849 45.100 0.091 0.000 0.954 320 G HN 0.405 nan 8.290 nan 0.000 0.500 321 S N 0.701 116.459 115.700 0.097 0.000 2.627 321 S HA 0.530 5.000 4.470 -0.000 0.000 0.283 321 S C -0.029 174.654 174.600 0.139 0.000 1.127 321 S CA -0.405 57.852 58.200 0.094 0.000 0.863 321 S CB 2.122 65.364 63.200 0.070 0.000 1.121 321 S HN 0.563 nan 8.310 nan 0.000 0.479 322 D N 0.063 120.535 120.400 0.120 0.000 2.342 322 D HA 0.325 4.965 4.640 -0.000 0.000 0.221 322 D C 1.261 177.678 176.300 0.195 0.000 1.101 322 D CA 0.682 54.773 54.000 0.153 0.000 0.837 322 D CB -0.021 40.840 40.800 0.103 0.000 0.938 322 D HN 1.121 nan 8.370 nan 0.000 0.508 323 G N 0.212 109.035 108.800 0.038 0.000 2.376 323 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.208 323 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.208 323 G C 0.950 175.410 174.900 -0.733 0.000 1.032 323 G CA 0.131 44.946 45.100 -0.475 0.000 0.641 323 G HN 0.498 nan 8.290 nan 0.000 0.503 324 H N -0.391 118.669 119.070 -0.017 0.000 3.067 324 H HA 0.490 5.046 4.556 -0.000 0.000 0.241 324 H C 0.986 176.313 175.328 -0.001 0.000 0.961 324 H CA 0.599 56.636 56.048 -0.019 0.000 1.123 324 H CB 0.987 30.744 29.762 -0.009 0.000 1.448 324 H HN 0.384 nan 8.280 nan 0.000 0.457 325 Q N 0.877 120.747 119.800 0.116 0.000 2.451 325 Q HA 0.324 4.664 4.340 -0.000 0.000 0.281 325 Q C -0.833 175.203 176.000 0.060 0.000 1.099 325 Q CA -1.158 54.693 55.803 0.080 0.000 0.806 325 Q CB 2.739 31.527 28.738 0.084 0.000 1.419 325 Q HN 0.151 nan 8.270 nan 0.000 0.427 326 R N 1.632 122.163 120.500 0.051 0.000 2.489 326 R HA 0.070 4.410 4.340 -0.000 0.000 0.287 326 R C 0.403 176.732 176.300 0.049 0.000 1.053 326 R CA 0.007 56.137 56.100 0.050 0.000 1.036 326 R CB 0.497 30.825 30.300 0.048 0.000 0.966 326 R HN 0.583 nan 8.270 nan 0.000 0.432 327 V N 5.644 125.588 119.914 0.049 0.000 2.392 327 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 327 V C 1.989 178.103 176.094 0.034 0.000 1.059 327 V CA 1.690 64.012 62.300 0.036 0.000 1.051 327 V CB -0.424 31.415 31.823 0.027 0.000 0.658 327 V HN 0.777 nan 8.190 nan 0.000 0.455 328 L N -0.284 120.969 121.223 0.050 0.000 2.610 328 L HA -0.021 4.319 4.340 -0.000 0.000 0.232 328 L C 1.574 178.468 176.870 0.040 0.000 1.149 328 L CA 0.532 55.403 54.840 0.051 0.000 0.872 328 L CB -0.354 41.756 42.059 0.085 0.000 0.992 328 L HN 0.323 nan 8.230 nan 0.000 0.447 329 D N -0.005 120.417 120.400 0.036 0.000 2.354 329 D HA 0.154 4.794 4.640 -0.000 0.000 0.209 329 D C 0.768 177.080 176.300 0.020 0.000 1.015 329 D CA 0.449 54.467 54.000 0.030 0.000 0.867 329 D CB 0.369 41.188 40.800 0.031 0.000 0.933 329 D HN 0.220 nan 8.370 nan 0.000 0.520 330 I N 2.029 122.609 120.570 0.016 0.000 2.363 330 I HA 0.047 4.217 4.170 -0.000 0.000 0.292 330 I C 0.364 176.476 176.117 -0.009 0.000 1.075 330 I CA -0.242 61.060 61.300 0.005 0.000 1.333 330 I CB 0.481 38.483 38.000 0.004 0.000 1.415 330 I HN -0.313 nan 8.210 nan 0.000 0.502 331 Q N 7.921 127.713 119.800 -0.014 0.000 2.314 331 Q HA 0.247 4.587 4.340 -0.000 0.000 0.258 331 Q C -2.252 173.721 176.000 -0.044 0.000 0.954 331 Q CA -1.786 54.001 55.803 -0.027 0.000 0.890 331 Q CB 0.269 28.993 28.738 -0.023 0.000 1.210 331 Q HN 0.348 nan 8.270 nan 0.000 0.410 332 P HA -0.035 nan 4.420 nan 0.000 0.267 332 P C -0.035 177.218 177.300 -0.078 0.000 1.209 332 P CA 0.270 63.313 63.100 -0.095 0.000 0.763 332 P CB 0.836 32.447 31.700 -0.149 0.000 0.816 333 T N -1.222 113.293 114.554 -0.066 0.000 2.954 333 T HA 0.200 4.550 4.350 -0.000 0.000 0.252 333 T C 0.352 175.017 174.700 -0.058 0.000 0.983 333 T CA -0.032 62.035 62.100 -0.054 0.000 0.941 333 T CB 0.282 69.128 68.868 -0.037 0.000 1.141 333 T HN 0.186 nan 8.240 nan 0.000 0.500 334 E N 0.757 120.918 120.200 -0.066 0.000 2.336 334 E HA 0.475 4.825 4.350 -0.000 0.000 0.267 334 E C 0.737 177.270 176.600 -0.111 0.000 0.906 334 E CA -0.959 55.397 56.400 -0.074 0.000 0.781 334 E CB 1.732 31.404 29.700 -0.046 0.000 1.261 334 E HN -0.106 nan 8.360 nan 0.000 0.436 335 I N 0.411 120.869 120.570 -0.187 0.000 2.208 335 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 335 I C 0.758 176.670 176.117 -0.340 0.000 1.097 335 I CA 1.724 62.831 61.300 -0.322 0.000 1.363 335 I CB -0.960 36.693 38.000 -0.577 0.000 1.051 335 I HN 0.437 nan 8.210 nan 0.000 0.413 336 H N -0.094 119.005 119.070 0.048 0.000 2.429 336 H HA 0.367 4.924 4.556 0.000 0.000 0.237 336 H C 0.172 175.521 175.328 0.035 0.000 1.378 336 H CA -0.284 55.805 56.048 0.069 0.000 1.170 336 H CB 0.044 29.837 29.762 0.051 0.000 1.671 336 H HN 0.242 nan 8.280 nan 0.000 0.541 337 Q N 2.244 122.084 119.800 0.067 0.000 2.296 337 Q HA 0.255 4.595 4.340 -0.000 0.000 0.262 337 Q C -0.440 175.568 176.000 0.014 0.000 0.981 337 Q CA -0.492 55.324 55.803 0.021 0.000 0.905 337 Q CB 0.688 29.408 28.738 -0.030 0.000 1.186 337 Q HN 0.516 nan 8.270 nan 0.000 0.399 338 R N 1.965 122.473 120.500 0.012 0.000 2.732 338 R HA 0.676 5.016 4.340 -0.000 0.000 0.278 338 R C -0.849 175.437 176.300 -0.023 0.000 0.976 338 R CA -0.764 55.327 56.100 -0.014 0.000 0.963 338 R CB 1.892 32.182 30.300 -0.018 0.000 1.150 338 R HN 0.564 nan 8.270 nan 0.000 0.478 339 V N -1.390 118.497 119.914 -0.045 0.000 3.147 339 V HA 0.585 4.705 4.120 -0.000 0.000 0.306 339 V C -2.807 173.253 176.094 -0.056 0.000 1.209 339 V CA -2.814 59.470 62.300 -0.027 0.000 1.023 339 V CB 2.011 33.823 31.823 -0.019 0.000 1.059 339 V HN 0.575 nan 8.190 nan 0.000 0.435 340 P HA 0.581 nan 4.420 nan 0.000 0.274 340 P C -1.147 176.058 177.300 -0.159 0.000 1.237 340 P CA -0.223 62.823 63.100 -0.090 0.000 0.793 340 P CB 0.893 32.589 31.700 -0.007 0.000 0.977 341 L N 2.741 123.750 121.223 -0.356 0.000 2.438 341 L HA 0.512 4.852 4.340 -0.000 0.000 0.270 341 L C -1.885 174.614 176.870 -0.619 0.000 0.972 341 L CA -0.607 54.059 54.840 -0.289 0.000 0.831 341 L CB 1.210 43.185 42.059 -0.139 0.000 1.273 341 L HN 0.228 nan 8.230 nan 0.000 0.405 342 Y N 5.953 126.214 120.300 -0.064 0.000 2.331 342 Y HA 0.745 5.295 4.550 -0.000 0.000 0.334 342 Y C -0.329 175.576 175.900 0.008 0.000 0.960 342 Y CA -0.535 57.518 58.100 -0.078 0.000 1.130 342 Y CB 1.939 40.338 38.460 -0.101 0.000 1.164 342 Y HN 0.581 nan 8.280 nan 0.000 0.458 343 I N 1.994 122.662 120.570 0.164 0.000 2.827 343 I HA 0.871 5.041 4.170 -0.000 0.000 0.298 343 I C -0.140 176.116 176.117 0.231 0.000 1.235 343 I CA -0.101 61.324 61.300 0.209 0.000 1.021 343 I CB 2.184 40.325 38.000 0.236 0.000 1.259 343 I HN 0.740 nan 8.210 nan 0.000 0.427 344 G N 3.162 112.075 108.800 0.189 0.000 2.260 344 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.250 344 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.250 344 G C -1.150 173.802 174.900 0.087 0.000 1.340 344 G CA -0.356 44.822 45.100 0.131 0.000 1.056 344 G HN 0.698 nan 8.290 nan 0.000 0.471 345 S N 0.693 116.438 115.700 0.075 0.000 2.546 345 S HA 0.334 4.804 4.470 -0.000 0.000 0.290 345 S C 1.720 176.362 174.600 0.070 0.000 1.290 345 S CA 0.679 58.912 58.200 0.055 0.000 1.069 345 S CB 1.232 64.467 63.200 0.057 0.000 0.846 345 S HN 0.836 nan 8.310 nan 0.000 0.495 346 T N 3.294 117.877 114.554 0.048 0.000 2.680 346 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 346 T C 1.592 176.326 174.700 0.056 0.000 1.033 346 T CA 1.789 63.917 62.100 0.047 0.000 1.152 346 T CB -0.281 68.605 68.868 0.029 0.000 0.859 346 T HN 0.692 nan 8.240 nan 0.000 0.452 347 E N 0.150 120.387 120.200 0.062 0.000 2.152 347 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 347 E C 2.434 179.100 176.600 0.109 0.000 0.983 347 E CA 0.590 57.035 56.400 0.075 0.000 0.818 347 E CB 0.037 29.779 29.700 0.070 0.000 0.758 347 E HN 0.463 nan 8.360 nan 0.000 0.467 348 E N 0.447 120.727 120.200 0.133 0.000 2.107 348 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 348 E C 2.280 178.965 176.600 0.142 0.000 0.982 348 E CA 0.613 57.128 56.400 0.193 0.000 0.809 348 E CB -0.097 29.753 29.700 0.250 0.000 0.756 348 E HN 0.127 nan 8.360 nan 0.000 0.459 349 V N 1.531 121.505 119.914 0.100 0.000 2.379 349 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 349 V C 2.186 178.270 176.094 -0.016 0.000 1.044 349 V CA 1.531 63.860 62.300 0.049 0.000 1.036 349 V CB -0.412 31.455 31.823 0.073 0.000 0.664 349 V HN 0.205 nan 8.190 nan 0.000 0.453 350 E N 0.146 120.356 120.200 0.016 0.000 2.085 350 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 350 E C 2.246 178.851 176.600 0.009 0.000 0.994 350 E CA 1.588 57.991 56.400 0.005 0.000 0.801 350 E CB -0.145 29.571 29.700 0.028 0.000 0.743 350 E HN 0.534 nan 8.360 nan 0.000 0.453 351 K N 0.774 121.206 120.400 0.054 0.000 2.032 351 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 351 K C 2.124 178.746 176.600 0.037 0.000 1.048 351 K CA 1.209 57.567 56.287 0.118 0.000 0.927 351 K CB -0.232 32.379 32.500 0.185 0.000 0.712 351 K HN 0.017 nan 8.250 nan 0.000 0.441 352 V N 1.421 121.203 119.914 -0.220 0.000 2.407 352 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 352 V C 1.667 177.505 176.094 -0.427 0.000 1.055 352 V CA 2.050 63.961 62.300 -0.649 0.000 1.049 352 V CB -0.265 30.936 31.823 -1.037 0.000 0.662 352 V HN 0.421 nan 8.190 nan 0.000 0.455 353 E N -0.044 119.971 120.200 -0.308 0.000 2.110 353 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 353 E C 2.430 178.961 176.600 -0.116 0.000 0.988 353 E CA 1.612 57.860 56.400 -0.254 0.000 0.804 353 E CB -0.290 29.315 29.700 -0.158 0.000 0.745 353 E HN 0.715 nan 8.360 nan 0.000 0.458 354 K N 0.541 120.922 120.400 -0.033 0.000 2.097 354 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 354 K C 1.724 178.303 176.600 -0.035 0.000 1.049 354 K CA 1.640 57.915 56.287 -0.020 0.000 0.933 354 K CB -1.177 31.319 32.500 -0.007 0.000 0.717 354 K HN 0.186 nan 8.250 nan 0.000 0.442 355 Y N 0.349 120.569 120.300 -0.133 0.000 2.373 355 Y HA 0.121 4.671 4.550 0.000 0.000 0.293 355 Y C 2.047 177.872 175.900 -0.125 0.000 1.129 355 Y CA 0.985 59.020 58.100 -0.110 0.000 1.226 355 Y CB 0.065 38.469 38.460 -0.094 0.000 1.000 355 Y HN 0.063 nan 8.280 nan 0.000 0.549 356 L N -1.236 119.958 121.223 -0.048 0.000 2.529 356 L HA 0.237 4.577 4.340 -0.000 0.000 0.223 356 L C 1.443 178.361 176.870 0.081 0.000 1.113 356 L CA -0.159 54.637 54.840 -0.073 0.000 0.861 356 L CB -0.530 41.320 42.059 -0.348 0.000 1.012 356 L HN 0.059 nan 8.230 nan 0.000 0.461 357 A N 0.000 122.846 122.820 0.043 0.000 2.254 357 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 357 A CA 0.000 52.090 52.037 0.089 0.000 0.836 357 A CB 0.000 19.016 19.000 0.027 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486