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 2uvx_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL TKLEFSFKDN DATA SEQUENCE SNLYMVMEYA PGGEMFSHLR RIGRFSEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLM IDQQGYIKVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.628 174.600 0.047 0.000 1.055 14 S CA 0.000 58.216 58.200 0.027 0.000 1.107 14 S CB 0.000 63.218 63.200 0.030 0.000 0.593 15 V N 4.786 124.715 119.914 0.024 0.000 2.307 15 V HA -0.058 4.455 4.120 0.655 0.000 0.245 15 V C 2.709 178.866 176.094 0.106 0.000 1.045 15 V CA 1.559 63.886 62.300 0.047 0.000 1.024 15 V CB -0.523 31.295 31.823 -0.008 0.000 0.651 15 V HN 0.834 nan 8.190 nan 0.000 0.449 16 K N 0.174 120.607 120.400 0.055 0.000 2.059 16 K HA -0.262 4.451 4.320 0.655 0.000 0.212 16 K C 2.114 178.746 176.600 0.054 0.000 1.050 16 K CA 2.178 58.491 56.287 0.043 0.000 0.927 16 K CB -0.247 32.264 32.500 0.018 0.000 0.714 16 K HN 0.620 nan 8.250 nan 0.000 0.447 17 E N -0.894 119.346 120.200 0.067 0.000 2.112 17 E HA -0.128 4.615 4.350 0.655 0.000 0.190 17 E C 1.870 178.517 176.600 0.078 0.000 0.979 17 E CA 0.542 56.976 56.400 0.058 0.000 0.814 17 E CB -0.204 29.529 29.700 0.054 0.000 0.762 17 E HN 0.226 nan 8.360 nan 0.000 0.460 18 F N 1.810 121.757 119.950 -0.005 0.000 2.095 18 F HA -0.206 4.709 4.527 0.648 0.000 0.298 18 F C 1.881 177.705 175.800 0.039 0.000 1.104 18 F CA 1.391 59.394 58.000 0.005 0.000 1.232 18 F CB -0.132 38.844 39.000 -0.041 0.000 0.987 18 F HN -0.092 nan 8.300 nan 0.000 0.475 19 L N -0.084 121.184 121.223 0.075 0.000 2.083 19 L HA -0.202 4.531 4.340 0.655 0.000 0.209 19 L C 2.814 179.621 176.870 -0.106 0.000 1.083 19 L CA 1.070 55.896 54.840 -0.025 0.000 0.752 19 L CB -1.259 40.839 42.059 0.064 0.000 0.899 19 L HN 0.294 nan 8.230 nan 0.000 0.433 20 A N 0.410 123.191 122.820 -0.064 0.000 1.877 20 A HA -0.267 4.445 4.320 0.655 0.000 0.216 20 A C 2.322 179.861 177.584 -0.075 0.000 1.186 20 A CA 2.119 54.123 52.037 -0.056 0.000 0.620 20 A CB -0.422 18.563 19.000 -0.026 0.000 0.822 20 A HN 0.248 nan 8.150 nan 0.000 0.443 21 K N 0.176 120.514 120.400 -0.104 0.000 2.097 21 K HA 0.027 4.740 4.320 0.655 0.000 0.206 21 K C 1.969 178.489 176.600 -0.134 0.000 1.049 21 K CA 1.626 57.849 56.287 -0.108 0.000 0.933 21 K CB -0.573 31.858 32.500 -0.114 0.000 0.717 21 K HN 0.320 nan 8.250 nan 0.000 0.442 22 A N 0.851 123.523 122.820 -0.246 0.000 1.908 22 A HA -0.216 4.497 4.320 0.655 0.000 0.218 22 A C 2.146 179.716 177.584 -0.023 0.000 1.181 22 A CA 2.071 54.021 52.037 -0.145 0.000 0.627 22 A CB -0.605 18.300 19.000 -0.158 0.000 0.818 22 A HN 0.423 nan 8.150 nan 0.000 0.445 23 K N -0.269 120.088 120.400 -0.072 0.000 2.057 23 K HA -0.190 4.523 4.320 0.655 0.000 0.207 23 K C 2.094 178.733 176.600 0.065 0.000 1.049 23 K CA 1.605 57.877 56.287 -0.025 0.000 0.931 23 K CB -0.173 32.282 32.500 -0.076 0.000 0.714 23 K HN 0.637 nan 8.250 nan 0.000 0.440 24 E N 0.363 120.577 120.200 0.023 0.000 2.085 24 E HA -0.243 4.500 4.350 0.655 0.000 0.194 24 E C 1.177 177.809 176.600 0.054 0.000 0.994 24 E CA 1.789 58.209 56.400 0.033 0.000 0.801 24 E CB 0.006 29.711 29.700 0.008 0.000 0.743 24 E HN 0.329 nan 8.360 nan 0.000 0.453 25 D N -0.050 120.386 120.400 0.061 0.000 2.097 25 D HA -0.161 4.872 4.640 0.655 0.000 0.195 25 D C 1.652 178.022 176.300 0.117 0.000 0.989 25 D CA 0.895 54.941 54.000 0.077 0.000 0.827 25 D CB -0.524 40.324 40.800 0.081 0.000 0.966 25 D HN 0.233 nan 8.370 nan 0.000 0.456 26 F N 1.379 121.343 119.950 0.024 0.000 2.075 26 F HA -0.126 4.794 4.527 0.654 0.000 0.297 26 F C 2.138 177.987 175.800 0.081 0.000 1.113 26 F CA 1.208 59.233 58.000 0.042 0.000 1.218 26 F CB -0.390 38.583 39.000 -0.044 0.000 0.984 26 F HN -0.126 nan 8.300 nan 0.000 0.472 27 L N 0.267 121.539 121.223 0.082 0.000 2.127 27 L HA -0.246 4.487 4.340 0.655 0.000 0.211 27 L C 2.542 179.415 176.870 0.006 0.000 1.089 27 L CA 1.652 56.509 54.840 0.027 0.000 0.757 27 L CB -0.718 41.406 42.059 0.108 0.000 0.899 27 L HN 0.182 nan 8.230 nan 0.000 0.434 28 K N 0.368 120.765 120.400 -0.005 0.000 2.097 28 K HA -0.166 4.546 4.320 0.655 0.000 0.205 28 K C 2.090 178.664 176.600 -0.043 0.000 1.050 28 K CA 1.256 57.538 56.287 -0.008 0.000 0.938 28 K CB 0.157 32.657 32.500 0.001 0.000 0.718 28 K HN 0.206 nan 8.250 nan 0.000 0.442 29 K N -0.439 119.912 120.400 -0.082 0.000 2.186 29 K HA -0.109 4.604 4.320 0.655 0.000 0.202 29 K C 1.819 178.331 176.600 -0.147 0.000 1.052 29 K CA 0.794 57.018 56.287 -0.105 0.000 0.965 29 K CB -0.162 32.283 32.500 -0.091 0.000 0.746 29 K HN 0.360 nan 8.250 nan 0.000 0.457 30 W N 2.474 123.487 121.300 -0.479 0.000 2.338 30 W HA -0.201 4.851 4.660 0.653 0.000 0.304 30 W C 0.974 177.359 176.519 -0.223 0.000 1.212 30 W CA 1.411 58.478 57.345 -0.463 0.000 1.264 30 W CB 0.236 29.263 29.460 -0.721 0.000 1.142 30 W HN 0.036 nan 8.180 nan 0.000 0.512 31 E N -0.401 119.738 120.200 -0.101 0.000 2.371 31 E HA -0.061 4.682 4.350 0.655 0.000 0.194 31 E C 0.324 176.832 176.600 -0.154 0.000 1.012 31 E CA 0.673 56.991 56.400 -0.136 0.000 0.860 31 E CB -0.337 29.365 29.700 0.003 0.000 0.811 31 E HN 0.171 nan 8.360 nan 0.000 0.502 32 N N 1.013 119.632 118.700 -0.135 0.000 2.752 32 N HA 0.191 5.324 4.740 0.655 0.000 0.260 32 N C -2.805 172.634 175.510 -0.118 0.000 1.562 32 N CA -1.453 51.531 53.050 -0.110 0.000 0.788 32 N CB 1.323 39.771 38.487 -0.065 0.000 1.192 32 N HN -0.150 nan 8.380 nan 0.000 0.503 33 P HA 0.070 nan 4.420 nan 0.000 0.266 33 P C -0.385 176.853 177.300 -0.103 0.000 1.195 33 P CA -0.096 62.913 63.100 -0.151 0.000 0.768 33 P CB 0.638 32.216 31.700 -0.203 0.000 0.838 34 A N 3.112 125.878 122.820 -0.089 0.000 2.425 34 A HA 0.297 5.010 4.320 0.655 0.000 0.242 34 A C 0.038 177.586 177.584 -0.060 0.000 1.077 34 A CA 0.364 52.367 52.037 -0.057 0.000 0.781 34 A CB -0.146 18.824 19.000 -0.050 0.000 1.020 34 A HN 0.610 nan 8.150 nan 0.000 0.494 35 Q N 0.576 120.372 119.800 -0.007 0.000 2.327 35 Q HA 0.355 5.088 4.340 0.655 0.000 0.265 35 Q C -0.719 175.339 176.000 0.097 0.000 0.993 35 Q CA -0.481 55.336 55.803 0.022 0.000 0.885 35 Q CB 1.186 29.933 28.738 0.014 0.000 1.379 35 Q HN 0.986 nan 8.270 nan 0.000 0.408 36 N N 1.230 120.033 118.700 0.172 0.000 2.708 36 N HA -0.170 4.963 4.740 0.655 0.000 0.255 36 N C -0.235 175.393 175.510 0.196 0.000 1.046 36 N CA 1.473 54.655 53.050 0.219 0.000 0.715 36 N CB -0.813 37.773 38.487 0.165 0.000 0.895 36 N HN 0.728 nan 8.380 nan 0.000 0.545 37 T N -3.119 111.591 114.554 0.260 0.000 3.069 37 T HA 0.692 5.435 4.350 0.655 0.000 0.252 37 T C 0.648 175.524 174.700 0.294 0.000 1.053 37 T CA 0.441 62.703 62.100 0.269 0.000 0.964 37 T CB 0.546 69.585 68.868 0.286 0.000 1.005 37 T HN 0.628 nan 8.240 nan 0.000 0.532 38 A N 0.314 123.239 122.820 0.175 0.000 2.534 38 A HA 0.727 5.440 4.320 0.655 0.000 0.300 38 A C -1.651 175.566 177.584 -0.612 0.000 1.223 38 A CA -0.861 51.063 52.037 -0.189 0.000 0.666 38 A CB 1.056 19.889 19.000 -0.278 0.000 1.316 38 A HN 0.412 nan 8.150 nan 0.000 0.468 39 H N -0.479 118.039 119.070 -0.921 0.000 2.930 39 H HA 0.409 5.358 4.556 0.655 0.000 0.371 39 H C 0.155 174.998 175.328 -0.809 0.000 1.169 39 H CA -0.423 55.055 56.048 -0.949 0.000 1.157 39 H CB 1.990 31.508 29.762 -0.406 0.000 1.789 39 H HN 0.579 nan 8.280 nan 0.000 0.547 40 L N 2.654 123.456 121.223 -0.702 0.000 2.081 40 L HA -0.151 4.582 4.340 0.655 0.000 0.212 40 L C 1.222 178.184 176.870 0.153 0.000 1.080 40 L CA 2.005 56.762 54.840 -0.138 0.000 0.754 40 L CB -0.389 41.514 42.059 -0.261 0.000 0.893 40 L HN 0.606 nan 8.230 nan 0.000 0.433 41 D N -0.863 119.706 120.400 0.282 0.000 2.378 41 D HA -0.141 4.892 4.640 0.655 0.000 0.222 41 D C 1.892 178.154 176.300 -0.064 0.000 0.980 41 D CA 0.675 54.726 54.000 0.085 0.000 0.907 41 D CB -0.046 40.741 40.800 -0.021 0.000 0.899 41 D HN 0.586 nan 8.370 nan 0.000 0.527 42 Q N -0.841 118.867 119.800 -0.153 0.000 2.444 42 Q HA 0.088 4.821 4.340 0.655 0.000 0.206 42 Q C -0.313 175.307 176.000 -0.633 0.000 0.948 42 Q CA 0.321 55.847 55.803 -0.462 0.000 0.946 42 Q CB 0.314 28.669 28.738 -0.638 0.000 1.027 42 Q HN 0.210 nan 8.270 nan 0.000 0.513 43 F N 0.199 120.136 119.950 -0.021 0.000 2.540 43 F HA 0.285 5.205 4.527 0.655 0.000 0.317 43 F C 0.010 175.815 175.800 0.009 0.000 1.104 43 F CA -1.212 56.808 58.000 0.034 0.000 0.913 43 F CB 1.600 40.642 39.000 0.071 0.000 1.170 43 F HN -0.187 nan 8.300 nan 0.000 0.450 44 E N 3.665 123.964 120.200 0.165 0.000 2.200 44 E HA 0.170 4.913 4.350 0.655 0.000 0.283 44 E C -0.284 176.392 176.600 0.126 0.000 1.015 44 E CA -0.801 55.660 56.400 0.102 0.000 0.819 44 E CB 0.870 30.598 29.700 0.046 0.000 1.081 44 E HN 0.516 nan 8.360 nan 0.000 0.397 45 R N 5.567 126.127 120.500 0.101 0.000 2.347 45 R HA 0.118 4.851 4.340 0.655 0.000 0.304 45 R C 0.116 176.452 176.300 0.061 0.000 1.072 45 R CA 0.181 56.328 56.100 0.080 0.000 0.980 45 R CB 0.396 30.737 30.300 0.069 0.000 0.986 45 R HN 0.766 nan 8.270 nan 0.000 0.448 46 I N 2.536 123.135 120.570 0.048 0.000 3.443 46 I HA 0.171 4.734 4.170 0.655 0.000 0.277 46 I C 0.191 176.323 176.117 0.024 0.000 1.169 46 I CA 0.206 61.530 61.300 0.040 0.000 1.419 46 I CB 0.313 38.342 38.000 0.049 0.000 1.331 46 I HN 0.522 nan 8.210 nan 0.000 0.458 47 K N 0.042 120.443 120.400 0.002 0.000 2.610 47 K HA 0.240 4.953 4.320 0.655 0.000 0.267 47 K C -1.236 175.354 176.600 -0.016 0.000 0.943 47 K CA -0.406 55.886 56.287 0.008 0.000 0.862 47 K CB 1.650 34.156 32.500 0.011 0.000 1.376 47 K HN -0.215 nan 8.250 nan 0.000 0.412 48 T N 4.622 119.189 114.554 0.022 0.000 2.761 48 T HA 0.247 4.990 4.350 0.655 0.000 0.296 48 T C 0.994 175.689 174.700 -0.008 0.000 0.934 48 T CA -0.274 61.815 62.100 -0.018 0.000 1.091 48 T CB 0.374 69.245 68.868 0.006 0.000 0.896 48 T HN 0.475 nan 8.240 nan 0.000 0.515 49 L N 2.337 123.479 121.223 -0.135 0.000 2.513 49 L HA 0.398 5.131 4.340 0.655 0.000 0.222 49 L C 1.315 178.098 176.870 -0.144 0.000 1.096 49 L CA -0.115 54.632 54.840 -0.156 0.000 0.857 49 L CB 0.116 41.927 42.059 -0.413 0.000 1.026 49 L HN 0.748 nan 8.230 nan 0.000 0.469 50 G N -1.408 107.124 108.800 -0.447 0.000 2.579 50 G HA2 0.466 4.819 3.960 0.655 0.000 0.292 50 G HA3 0.466 4.819 3.960 0.655 0.000 0.292 50 G C -1.578 172.982 174.900 -0.567 0.000 1.484 50 G CA -0.206 44.506 45.100 -0.646 0.000 0.813 50 G HN -0.284 nan 8.290 nan 0.000 0.515 51 T N -1.260 113.003 114.554 -0.486 0.000 3.087 51 T HA 0.788 5.531 4.350 0.655 0.000 0.351 51 T C -0.111 174.545 174.700 -0.073 0.000 1.520 51 T CA 0.697 62.652 62.100 -0.242 0.000 1.111 51 T CB 1.284 70.013 68.868 -0.231 0.000 1.353 51 T HN 2.136 nan 8.240 nan 0.000 0.481 52 G N 0.858 109.649 108.800 -0.015 0.000 2.554 52 G HA2 0.480 4.832 3.960 0.655 0.000 0.306 52 G HA3 0.480 4.832 3.960 0.655 0.000 0.306 52 G C 0.684 175.595 174.900 0.019 0.000 1.320 52 G CA 0.406 45.531 45.100 0.041 0.000 0.800 52 G HN 0.654 nan 8.290 nan 0.000 0.481 53 S N -1.313 114.392 115.700 0.008 0.000 2.382 53 S HA 0.003 4.866 4.470 0.655 0.000 0.228 53 S C 1.451 175.937 174.600 -0.191 0.000 1.027 53 S CA 1.312 59.439 58.200 -0.121 0.000 0.991 53 S CB -0.399 62.677 63.200 -0.207 0.000 0.823 53 S HN 0.355 nan 8.310 nan 0.000 0.469 54 F N 1.942 121.889 119.950 -0.005 0.000 2.697 54 F HA 0.368 5.290 4.527 0.658 0.000 0.297 54 F C 1.367 177.129 175.800 -0.062 0.000 1.203 54 F CA 0.373 58.356 58.000 -0.027 0.000 1.421 54 F CB -0.285 38.695 39.000 -0.032 0.000 1.033 54 F HN 0.372 nan 8.300 nan 0.000 0.512 55 G N 1.111 109.931 108.800 0.032 0.000 2.466 55 G HA2 -0.030 4.322 3.960 0.655 0.000 0.316 55 G HA3 -0.030 4.322 3.960 0.655 0.000 0.316 55 G C -1.048 173.825 174.900 -0.045 0.000 1.270 55 G CA -0.762 44.320 45.100 -0.031 0.000 0.982 55 G HN 0.470 nan 8.290 nan 0.000 0.506 56 R N -2.194 118.262 120.500 -0.074 0.000 2.764 56 R HA 0.806 5.539 4.340 0.655 0.000 0.270 56 R C -1.569 174.680 176.300 -0.086 0.000 1.014 56 R CA -1.040 55.004 56.100 -0.093 0.000 0.904 56 R CB 1.835 32.073 30.300 -0.102 0.000 1.236 56 R HN 0.961 nan 8.270 nan 0.000 0.466 57 V N 2.022 121.876 119.914 -0.100 0.000 2.588 57 V HA 0.499 5.012 4.120 0.655 0.000 0.304 57 V C -0.349 175.688 176.094 -0.095 0.000 1.042 57 V CA -0.678 61.579 62.300 -0.072 0.000 0.877 57 V CB 1.745 33.544 31.823 -0.040 0.000 0.996 57 V HN 0.666 nan 8.190 nan 0.000 0.425 58 M N 4.373 123.931 119.600 -0.070 0.000 2.535 58 M HA 0.536 5.409 4.480 0.655 0.000 0.314 58 M C -1.038 175.205 176.300 -0.095 0.000 1.153 58 M CA -0.963 54.291 55.300 -0.076 0.000 0.924 58 M CB 2.338 34.918 32.600 -0.033 0.000 1.710 58 M HN 0.495 nan 8.290 nan 0.000 0.451 59 L N 4.090 125.218 121.223 -0.158 0.000 2.360 59 L HA 0.516 5.249 4.340 0.655 0.000 0.276 59 L C -0.660 176.179 176.870 -0.052 0.000 1.121 59 L CA -0.040 54.668 54.840 -0.220 0.000 0.845 59 L CB 0.671 42.496 42.059 -0.390 0.000 1.143 59 L HN 0.535 nan 8.230 nan 0.000 0.452 60 V N 2.246 122.180 119.914 0.034 0.000 3.102 60 V HA 0.667 5.180 4.120 0.655 0.000 0.312 60 V C -0.796 175.411 176.094 0.188 0.000 1.135 60 V CA -1.103 61.281 62.300 0.140 0.000 1.022 60 V CB 1.823 33.751 31.823 0.176 0.000 1.056 60 V HN 0.830 nan 8.190 nan 0.000 0.436 61 K N 1.128 121.620 120.400 0.154 0.000 2.274 61 K HA 0.450 5.163 4.320 0.655 0.000 0.262 61 K C -1.136 175.562 176.600 0.164 0.000 0.961 61 K CA -0.727 55.542 56.287 -0.029 0.000 0.833 61 K CB 0.954 33.322 32.500 -0.221 0.000 1.102 61 K HN 1.048 nan 8.250 nan 0.000 0.436 62 H N 4.771 123.887 119.070 0.076 0.000 2.800 62 H HA 0.100 5.050 4.556 0.657 0.000 0.291 62 H C 0.822 176.050 175.328 -0.167 0.000 1.076 62 H CA 0.403 56.411 56.048 -0.068 0.000 1.452 62 H CB 0.651 30.544 29.762 0.219 0.000 1.461 62 H HN 0.701 nan 8.280 nan 0.000 0.488 63 M N 2.900 122.217 119.600 -0.472 0.000 2.229 63 M HA -0.111 4.761 4.480 0.655 0.000 0.264 63 M C 1.902 177.976 176.300 -0.377 0.000 1.063 63 M CA 1.203 56.293 55.300 -0.349 0.000 1.114 63 M CB 0.105 32.534 32.600 -0.285 0.000 1.387 63 M HN 0.679 nan 8.290 nan 0.000 0.420 64 E N -0.374 119.463 120.200 -0.605 0.000 2.150 64 E HA -0.149 4.594 4.350 0.655 0.000 0.193 64 E C 1.657 178.135 176.600 -0.203 0.000 0.985 64 E CA 1.977 58.145 56.400 -0.387 0.000 0.814 64 E CB -0.776 28.684 29.700 -0.399 0.000 0.752 64 E HN 0.594 nan 8.360 nan 0.000 0.466 65 T N -3.818 110.641 114.554 -0.158 0.000 2.985 65 T HA 0.390 5.133 4.350 0.655 0.000 0.254 65 T C 1.598 176.289 174.700 -0.016 0.000 1.021 65 T CA 0.443 62.547 62.100 0.007 0.000 0.957 65 T CB 0.446 69.423 68.868 0.182 0.000 1.047 65 T HN 0.301 nan 8.240 nan 0.000 0.511 66 G N 2.316 111.071 108.800 -0.075 0.000 2.180 66 G HA2 -0.286 4.067 3.960 0.655 0.000 0.263 66 G HA3 -0.286 4.067 3.960 0.655 0.000 0.263 66 G C -0.008 174.814 174.900 -0.130 0.000 0.989 66 G CA 0.140 45.179 45.100 -0.101 0.000 0.692 66 G HN 0.612 nan 8.290 nan 0.000 0.526 67 N N 0.430 119.089 118.700 -0.068 0.000 2.508 67 N HA 0.380 5.513 4.740 0.655 0.000 0.264 67 N C 0.111 175.396 175.510 -0.375 0.000 1.216 67 N CA 0.185 53.122 53.050 -0.190 0.000 0.943 67 N CB 0.339 38.663 38.487 -0.271 0.000 1.113 67 N HN 0.462 nan 8.380 nan 0.000 0.447 68 H N 0.509 119.426 119.070 -0.254 0.000 2.467 68 H HA 0.413 5.361 4.556 0.653 0.000 0.331 68 H C -0.669 174.476 175.328 -0.305 0.000 1.120 68 H CA -0.018 55.930 56.048 -0.166 0.000 1.270 68 H CB 0.635 30.379 29.762 -0.031 0.000 1.466 68 H HN 0.422 nan 8.280 nan 0.000 0.504 69 Y N -0.215 120.241 120.300 0.259 0.000 2.581 69 Y HA 0.539 5.478 4.550 0.647 0.000 0.345 69 Y C -0.335 175.629 175.900 0.106 0.000 1.036 69 Y CA -1.383 56.854 58.100 0.228 0.000 1.042 69 Y CB 1.535 40.132 38.460 0.227 0.000 1.289 69 Y HN 0.728 nan 8.280 nan 0.000 0.471 70 A N 2.952 125.967 122.820 0.325 0.000 2.320 70 A HA 0.602 5.315 4.320 0.655 0.000 0.287 70 A C -0.556 177.089 177.584 0.101 0.000 1.181 70 A CA -0.466 51.670 52.037 0.166 0.000 0.831 70 A CB 0.089 19.217 19.000 0.214 0.000 1.102 70 A HN 0.789 nan 8.150 nan 0.000 0.513 71 M N 3.661 123.272 119.600 0.019 0.000 2.072 71 M HA 0.314 5.187 4.480 0.655 0.000 0.331 71 M C -0.308 175.972 176.300 -0.033 0.000 1.004 71 M CA -0.395 54.882 55.300 -0.038 0.000 0.952 71 M CB 0.657 33.196 32.600 -0.102 0.000 1.511 71 M HN 0.707 nan 8.290 nan 0.000 0.422 72 K N 5.460 125.839 120.400 -0.035 0.000 2.297 72 K HA 0.451 5.164 4.320 0.655 0.000 0.286 72 K C -1.434 175.096 176.600 -0.117 0.000 1.053 72 K CA -0.154 56.102 56.287 -0.053 0.000 0.940 72 K CB 0.589 33.075 32.500 -0.024 0.000 1.019 72 K HN 0.718 nan 8.250 nan 0.000 0.475 73 I N 6.214 126.693 120.570 -0.151 0.000 2.389 73 I HA 0.276 4.839 4.170 0.655 0.000 0.288 73 I C -0.712 175.227 176.117 -0.296 0.000 0.999 73 I CA -0.697 60.427 61.300 -0.293 0.000 1.129 73 I CB 1.340 39.221 38.000 -0.198 0.000 1.288 73 I HN 0.401 nan 8.210 nan 0.000 0.444 74 L N 5.042 126.016 121.223 -0.414 0.000 2.329 74 L HA 0.457 5.190 4.340 0.655 0.000 0.279 74 L C -0.289 176.336 176.870 -0.408 0.000 1.014 74 L CA -0.727 53.908 54.840 -0.341 0.000 0.814 74 L CB 1.714 43.581 42.059 -0.320 0.000 1.257 74 L HN 0.530 nan 8.230 nan 0.000 0.424 75 D N 2.817 123.047 120.400 -0.284 0.000 2.316 75 D HA 0.080 5.113 4.640 0.655 0.000 0.245 75 D C 0.760 176.904 176.300 -0.259 0.000 1.171 75 D CA -0.052 53.797 54.000 -0.251 0.000 0.856 75 D CB 1.325 42.031 40.800 -0.158 0.000 1.090 75 D HN 0.450 nan 8.370 nan 0.000 0.476 76 K N 2.473 122.673 120.400 -0.332 0.000 2.044 76 K HA -0.218 4.495 4.320 0.655 0.000 0.210 76 K C 1.886 178.460 176.600 -0.044 0.000 1.049 76 K CA 1.435 57.518 56.287 -0.340 0.000 0.927 76 K CB 0.164 32.455 32.500 -0.349 0.000 0.713 76 K HN 0.560 nan 8.250 nan 0.000 0.443 77 Q N 0.559 120.334 119.800 -0.042 0.000 2.084 77 Q HA -0.162 4.571 4.340 0.655 0.000 0.202 77 Q C 1.974 177.969 176.000 -0.009 0.000 0.978 77 Q CA 1.470 57.273 55.803 -0.000 0.000 0.844 77 Q CB -0.005 28.723 28.738 -0.017 0.000 0.898 77 Q HN 0.259 nan 8.270 nan 0.000 0.426 78 K N -0.000 120.371 120.400 -0.047 0.000 2.057 78 K HA -0.098 4.615 4.320 0.655 0.000 0.206 78 K C 2.129 178.702 176.600 -0.044 0.000 1.050 78 K CA 1.196 57.446 56.287 -0.060 0.000 0.935 78 K CB -0.100 32.345 32.500 -0.091 0.000 0.715 78 K HN 0.019 nan 8.250 nan 0.000 0.439 79 V N 1.323 121.225 119.914 -0.019 0.000 2.282 79 V HA -0.257 4.256 4.120 0.655 0.000 0.249 79 V C 2.317 178.479 176.094 0.113 0.000 1.057 79 V CA 1.666 64.007 62.300 0.067 0.000 1.032 79 V CB -0.445 31.445 31.823 0.111 0.000 0.645 79 V HN 0.090 nan 8.190 nan 0.000 0.447 80 V N -0.477 119.514 119.914 0.128 0.000 2.343 80 V HA -0.276 4.237 4.120 0.655 0.000 0.247 80 V C 2.411 178.525 176.094 0.033 0.000 1.051 80 V CA 2.070 64.420 62.300 0.083 0.000 1.036 80 V CB -0.704 31.166 31.823 0.078 0.000 0.654 80 V HN 0.528 nan 8.190 nan 0.000 0.451 81 K N -0.357 120.052 120.400 0.014 0.000 2.148 81 K HA -0.028 4.685 4.320 0.655 0.000 0.204 81 K C 1.762 178.356 176.600 -0.010 0.000 1.050 81 K CA 1.085 57.369 56.287 -0.006 0.000 0.942 81 K CB -0.139 32.348 32.500 -0.022 0.000 0.724 81 K HN 0.373 nan 8.250 nan 0.000 0.446 82 L N 0.685 121.899 121.223 -0.015 0.000 2.611 82 L HA 0.064 4.797 4.340 0.655 0.000 0.229 82 L C -0.165 176.746 176.870 0.070 0.000 1.137 82 L CA 0.138 54.968 54.840 -0.016 0.000 0.901 82 L CB -0.058 41.918 42.059 -0.139 0.000 1.098 82 L HN 0.126 nan 8.230 nan 0.000 0.456 83 K N 0.160 120.595 120.400 0.058 0.000 3.096 83 K HA -0.212 4.501 4.320 0.655 0.000 0.266 83 K C 0.192 176.839 176.600 0.079 0.000 1.043 83 K CA 0.188 56.506 56.287 0.052 0.000 0.758 83 K CB -1.064 31.459 32.500 0.038 0.000 1.260 83 K HN 0.291 nan 8.250 nan 0.000 0.481 84 Q N -0.503 119.380 119.800 0.138 0.000 2.175 84 Q HA 0.252 4.985 4.340 0.655 0.000 0.225 84 Q C 1.443 177.564 176.000 0.201 0.000 0.837 84 Q CA -0.006 55.929 55.803 0.220 0.000 1.032 84 Q CB 0.298 29.250 28.738 0.356 0.000 1.137 84 Q HN 0.471 nan 8.270 nan 0.000 0.483 85 I N 0.377 121.015 120.570 0.114 0.000 2.099 85 I HA -0.309 4.254 4.170 0.655 0.000 0.239 85 I C 2.316 178.492 176.117 0.099 0.000 1.066 85 I CA 1.493 62.839 61.300 0.077 0.000 1.324 85 I CB 0.010 37.902 38.000 -0.181 0.000 1.037 85 I HN 0.175 nan 8.210 nan 0.000 0.401 86 E N 0.497 120.712 120.200 0.025 0.000 2.077 86 E HA -0.237 4.506 4.350 0.655 0.000 0.193 86 E C 2.075 178.798 176.600 0.205 0.000 0.989 86 E CA 1.655 58.096 56.400 0.068 0.000 0.800 86 E CB -0.213 29.492 29.700 0.009 0.000 0.746 86 E HN 0.529 nan 8.360 nan 0.000 0.452 87 H N -1.434 117.739 119.070 0.171 0.000 2.387 87 H HA -0.084 4.867 4.556 0.658 0.000 0.299 87 H C 1.828 177.262 175.328 0.176 0.000 1.099 87 H CA 1.388 57.546 56.048 0.184 0.000 1.315 87 H CB 0.159 30.045 29.762 0.208 0.000 1.380 87 H HN 0.167 nan 8.280 nan 0.000 0.513 88 T N 0.781 115.534 114.554 0.332 0.000 2.821 88 T HA -0.081 4.662 4.350 0.655 0.000 0.267 88 T C 2.144 177.053 174.700 0.347 0.000 1.046 88 T CA 0.695 62.980 62.100 0.308 0.000 1.139 88 T CB -0.124 68.938 68.868 0.324 0.000 0.871 88 T HN 0.213 nan 8.240 nan 0.000 0.454 89 L N 1.106 122.529 121.223 0.335 0.000 2.093 89 L HA -0.104 4.629 4.340 0.655 0.000 0.208 89 L C 2.570 179.558 176.870 0.196 0.000 1.085 89 L CA 0.864 55.865 54.840 0.269 0.000 0.755 89 L CB -0.654 41.521 42.059 0.194 0.000 0.904 89 L HN 0.197 nan 8.230 nan 0.000 0.435 90 N N 0.253 119.097 118.700 0.240 0.000 2.043 90 N HA -0.252 4.881 4.740 0.655 0.000 0.193 90 N C 1.749 177.430 175.510 0.286 0.000 1.037 90 N CA 1.543 54.763 53.050 0.283 0.000 0.851 90 N CB -0.251 38.422 38.487 0.309 0.000 1.027 90 N HN 0.397 nan 8.380 nan 0.000 0.422 91 E N 0.888 121.243 120.200 0.259 0.000 2.038 91 E HA -0.210 4.533 4.350 0.655 0.000 0.195 91 E C 1.910 178.617 176.600 0.177 0.000 1.000 91 E CA 1.220 57.773 56.400 0.254 0.000 0.803 91 E CB 0.047 29.873 29.700 0.210 0.000 0.750 91 E HN 0.139 nan 8.360 nan 0.000 0.448 92 K N 0.903 121.367 120.400 0.107 0.000 2.057 92 K HA -0.183 4.530 4.320 0.655 0.000 0.206 92 K C 2.321 178.876 176.600 -0.075 0.000 1.050 92 K CA 1.307 57.547 56.287 -0.077 0.000 0.935 92 K CB -0.233 32.023 32.500 -0.407 0.000 0.715 92 K HN 0.055 nan 8.250 nan 0.000 0.439 93 R N 0.489 120.981 120.500 -0.013 0.000 2.092 93 R HA -0.035 4.698 4.340 0.655 0.000 0.231 93 R C 2.393 178.808 176.300 0.192 0.000 1.119 93 R CA 1.163 57.247 56.100 -0.028 0.000 0.970 93 R CB -0.154 30.057 30.300 -0.149 0.000 0.864 93 R HN 0.198 nan 8.270 nan 0.000 0.440 94 I N 0.489 121.277 120.570 0.364 0.000 2.233 94 I HA -0.266 4.297 4.170 0.655 0.000 0.243 94 I C 2.141 178.424 176.117 0.276 0.000 1.093 94 I CA 1.059 62.654 61.300 0.491 0.000 1.380 94 I CB -0.139 38.175 38.000 0.524 0.000 1.067 94 I HN 0.204 nan 8.210 nan 0.000 0.413 95 L N 0.562 121.841 121.223 0.093 0.000 2.201 95 L HA -0.201 4.532 4.340 0.655 0.000 0.212 95 L C 2.581 179.439 176.870 -0.021 0.000 1.105 95 L CA 0.971 55.769 54.840 -0.071 0.000 0.775 95 L CB -0.430 41.527 42.059 -0.169 0.000 0.913 95 L HN 0.399 nan 8.230 nan 0.000 0.440 96 Q N -0.308 119.484 119.800 -0.012 0.000 2.369 96 Q HA -0.066 4.666 4.340 0.655 0.000 0.206 96 Q C 1.720 177.723 176.000 0.005 0.000 0.963 96 Q CA 1.479 57.260 55.803 -0.038 0.000 0.894 96 Q CB -0.251 28.434 28.738 -0.088 0.000 0.965 96 Q HN 0.315 nan 8.270 nan 0.000 0.475 97 A N 0.622 123.491 122.820 0.080 0.000 2.085 97 A HA 0.351 5.064 4.320 0.655 0.000 0.208 97 A C 0.968 178.734 177.584 0.303 0.000 1.191 97 A CA 0.285 52.373 52.037 0.085 0.000 0.799 97 A CB -0.016 18.907 19.000 -0.129 0.000 0.877 97 A HN 0.329 nan 8.150 nan 0.000 0.473 98 V N -1.629 118.505 119.914 0.367 0.000 3.336 98 V HA 0.581 5.094 4.120 0.655 0.000 0.304 98 V C -0.324 175.935 176.094 0.275 0.000 1.073 98 V CA -0.522 62.044 62.300 0.445 0.000 1.074 98 V CB 1.125 33.199 31.823 0.418 0.000 1.161 98 V HN 0.443 nan 8.190 nan 0.000 0.460 99 N N 0.387 119.260 118.700 0.290 0.000 2.905 99 N HA 0.541 5.674 4.740 0.655 0.000 0.255 99 N C -1.944 173.600 175.510 0.056 0.000 1.199 99 N CA -0.408 52.723 53.050 0.136 0.000 0.911 99 N CB 1.112 39.680 38.487 0.136 0.000 1.550 99 N HN 0.824 nan 8.380 nan 0.000 0.599 100 F N 4.160 123.953 119.950 -0.263 0.000 2.665 100 F HA 0.495 5.400 4.527 0.630 0.000 0.308 100 F C -2.120 173.444 175.800 -0.392 0.000 1.112 100 F CA -1.639 56.108 58.000 -0.423 0.000 0.972 100 F CB 1.957 40.531 39.000 -0.710 0.000 1.295 100 F HN 0.274 nan 8.300 nan 0.000 0.440 101 P HA -0.087 nan 4.420 nan 0.000 0.221 101 P C 0.414 177.252 177.300 -0.769 0.000 1.145 101 P CA 1.526 63.942 63.100 -1.139 0.000 0.795 101 P CB -0.005 30.580 31.700 -1.859 0.000 0.775 102 F N -1.987 117.851 119.950 -0.187 0.000 2.668 102 F HA 0.312 4.870 4.527 0.051 0.000 0.301 102 F C 0.773 176.651 175.800 0.130 0.000 1.106 102 F CA -0.687 57.330 58.000 0.028 0.000 1.289 102 F CB -0.452 38.605 39.000 0.095 0.000 1.006 102 F HN -0.213 nan 8.300 nan 0.000 0.535 103 L N 0.081 121.430 121.223 0.210 0.000 2.333 103 L HA 0.557 5.290 4.340 0.655 0.000 0.269 103 L C 0.199 177.111 176.870 0.071 0.000 1.010 103 L CA -0.870 54.066 54.840 0.160 0.000 0.818 103 L CB 2.327 44.479 42.059 0.155 0.000 1.306 103 L HN 0.014 nan 8.230 nan 0.000 0.430 104 T N -1.152 113.428 114.554 0.044 0.000 3.042 104 T HA 0.256 4.999 4.350 0.655 0.000 0.356 104 T C -0.098 174.587 174.700 -0.025 0.000 1.233 104 T CA -0.952 61.169 62.100 0.034 0.000 1.038 104 T CB 0.519 69.438 68.868 0.083 0.000 1.089 104 T HN 0.537 nan 8.240 nan 0.000 0.531 105 K N 3.197 123.581 120.400 -0.027 0.000 2.230 105 K HA 0.144 4.857 4.320 0.655 0.000 0.253 105 K C -0.396 176.167 176.600 -0.061 0.000 1.008 105 K CA -0.656 55.601 56.287 -0.050 0.000 0.910 105 K CB 0.313 32.803 32.500 -0.017 0.000 0.994 105 K HN 0.364 nan 8.250 nan 0.000 0.495 106 L N 3.290 124.465 121.223 -0.081 0.000 2.418 106 L HA 0.014 4.747 4.340 0.655 0.000 0.274 106 L C 1.590 178.353 176.870 -0.178 0.000 1.135 106 L CA 0.630 55.409 54.840 -0.102 0.000 0.870 106 L CB 0.382 42.384 42.059 -0.095 0.000 1.154 106 L HN 0.679 nan 8.230 nan 0.000 0.462 107 E N 3.280 123.319 120.200 -0.269 0.000 2.112 107 E HA 0.054 4.797 4.350 0.655 0.000 0.190 107 E C -0.277 175.739 176.600 -0.974 0.000 0.979 107 E CA 1.072 57.106 56.400 -0.611 0.000 0.814 107 E CB 0.134 29.400 29.700 -0.722 0.000 0.762 107 E HN 0.417 nan 8.360 nan 0.000 0.460 108 F N -0.785 119.098 119.950 -0.112 0.000 2.631 108 F HA 0.353 5.275 4.527 0.657 0.000 0.308 108 F C -0.130 175.688 175.800 0.028 0.000 1.097 108 F CA -1.114 56.891 58.000 0.008 0.000 0.952 108 F CB 1.821 40.890 39.000 0.116 0.000 1.307 108 F HN -0.290 nan 8.300 nan 0.000 0.450 109 S N 1.246 117.125 115.700 0.298 0.000 2.564 109 S HA 0.954 5.817 4.470 0.655 0.000 0.274 109 S C -1.347 173.495 174.600 0.404 0.000 1.124 109 S CA -0.682 57.623 58.200 0.175 0.000 0.869 109 S CB 2.503 65.663 63.200 -0.066 0.000 1.105 109 S HN 0.954 nan 8.310 nan 0.000 0.472 110 F N -1.529 118.618 119.950 0.329 0.000 2.858 110 F HA 0.818 5.738 4.527 0.655 0.000 0.319 110 F C -1.523 174.514 175.800 0.396 0.000 1.166 110 F CA -1.114 57.064 58.000 0.298 0.000 0.899 110 F CB 0.942 40.029 39.000 0.143 0.000 1.332 110 F HN 0.907 nan 8.300 nan 0.000 0.461 111 K N -0.168 120.487 120.400 0.425 0.000 2.512 111 K HA 0.761 5.474 4.320 0.655 0.000 0.263 111 K C -2.132 174.620 176.600 0.254 0.000 0.966 111 K CA -0.713 55.705 56.287 0.219 0.000 0.851 111 K CB 3.004 35.500 32.500 -0.007 0.000 1.395 111 K HN 0.784 nan 8.250 nan 0.000 0.440 112 D N -0.518 119.999 120.400 0.196 0.000 2.846 112 D HA 0.149 5.182 4.640 0.655 0.000 0.273 112 D C 0.259 176.593 176.300 0.057 0.000 1.145 112 D CA -0.665 53.413 54.000 0.130 0.000 1.091 112 D CB 0.068 40.953 40.800 0.141 0.000 1.364 112 D HN 0.641 nan 8.370 nan 0.000 0.613 113 N N -1.068 117.663 118.700 0.051 0.000 2.205 113 N HA -0.102 5.031 4.740 0.655 0.000 0.186 113 N C 1.067 176.571 175.510 -0.009 0.000 1.015 113 N CA 1.232 54.298 53.050 0.027 0.000 0.862 113 N CB 0.038 38.545 38.487 0.033 0.000 0.986 113 N HN 0.195 nan 8.380 nan 0.000 0.429 114 S N -0.754 114.933 115.700 -0.023 0.000 2.527 114 S HA 0.193 5.056 4.470 0.655 0.000 0.227 114 S C 0.083 174.570 174.600 -0.188 0.000 1.059 114 S CA -0.166 57.990 58.200 -0.074 0.000 0.919 114 S CB 0.432 63.609 63.200 -0.039 0.000 0.805 114 S HN 0.248 nan 8.310 nan 0.000 0.500 115 N N 0.568 119.118 118.700 -0.251 0.000 2.405 115 N HA 0.540 5.673 4.740 0.655 0.000 0.285 115 N C -1.469 173.576 175.510 -0.774 0.000 1.262 115 N CA -0.470 52.254 53.050 -0.544 0.000 0.773 115 N CB 1.449 39.523 38.487 -0.688 0.000 1.490 115 N HN 0.047 nan 8.380 nan 0.000 0.486 116 L N 0.942 121.564 121.223 -1.002 0.000 2.334 116 L HA 0.540 5.273 4.340 0.655 0.000 0.276 116 L C -1.178 175.076 176.870 -1.026 0.000 1.014 116 L CA -0.786 53.413 54.840 -1.069 0.000 0.815 116 L CB 0.877 42.114 42.059 -1.370 0.000 1.268 116 L HN 0.421 nan 8.230 nan 0.000 0.428 117 Y N 2.454 122.465 120.300 -0.482 0.000 2.391 117 Y HA 0.632 5.574 4.550 0.653 0.000 0.341 117 Y C -0.205 175.477 175.900 -0.362 0.000 0.965 117 Y CA -0.629 57.113 58.100 -0.597 0.000 1.067 117 Y CB 2.150 39.782 38.460 -1.379 0.000 1.199 117 Y HN 0.420 nan 8.280 nan 0.000 0.450 118 M N 4.176 123.719 119.600 -0.096 0.000 2.197 118 M HA 0.538 5.411 4.480 0.655 0.000 0.301 118 M C -1.540 174.726 176.300 -0.056 0.000 0.987 118 M CA -0.774 54.505 55.300 -0.035 0.000 0.921 118 M CB 1.909 34.524 32.600 0.026 0.000 1.569 118 M HN 0.318 nan 8.290 nan 0.000 0.431 119 V N 4.865 124.755 119.914 -0.040 0.000 2.417 119 V HA 0.630 5.143 4.120 0.655 0.000 0.291 119 V C -0.248 175.825 176.094 -0.034 0.000 1.024 119 V CA -0.352 61.918 62.300 -0.050 0.000 0.861 119 V CB 1.717 33.493 31.823 -0.077 0.000 0.985 119 V HN 0.913 nan 8.190 nan 0.000 0.436 120 M N 2.151 121.783 119.600 0.053 0.000 2.631 120 M HA 0.464 5.337 4.480 0.655 0.000 0.288 120 M C -0.277 176.204 176.300 0.303 0.000 1.260 120 M CA -0.625 54.740 55.300 0.109 0.000 0.842 120 M CB 2.430 35.087 32.600 0.094 0.000 1.743 120 M HN 0.671 nan 8.290 nan 0.000 0.461 121 E N 1.280 121.652 120.200 0.287 0.000 2.529 121 E HA -0.086 4.657 4.350 0.655 0.000 0.259 121 E C -1.596 175.206 176.600 0.336 0.000 0.966 121 E CA 0.152 56.755 56.400 0.339 0.000 0.937 121 E CB 0.562 30.383 29.700 0.201 0.000 0.923 121 E HN 0.454 nan 8.360 nan 0.000 0.468 122 Y N 3.684 124.109 120.300 0.208 0.000 2.359 122 Y HA 0.367 5.318 4.550 0.668 0.000 0.334 122 Y C -0.628 175.374 175.900 0.169 0.000 1.058 122 Y CA -0.981 57.221 58.100 0.170 0.000 1.244 122 Y CB 0.884 39.434 38.460 0.149 0.000 1.187 122 Y HN 0.475 nan 8.280 nan 0.000 0.510 123 A N 9.653 132.368 122.820 -0.175 0.000 2.322 123 A HA 0.422 5.135 4.320 0.655 0.000 0.327 123 A C -2.073 175.251 177.584 -0.434 0.000 1.394 123 A CA -1.551 50.359 52.037 -0.212 0.000 0.921 123 A CB 0.248 19.280 19.000 0.053 0.000 1.153 123 A HN 0.699 nan 8.150 nan 0.000 0.523 124 P HA -0.025 nan 4.420 nan 0.000 0.241 124 P C 1.282 178.631 177.300 0.082 0.000 1.191 124 P CA 1.141 64.049 63.100 -0.320 0.000 0.771 124 P CB 0.225 31.820 31.700 -0.175 0.000 0.929 125 G N -0.255 108.557 108.800 0.021 0.000 2.679 125 G HA2 0.282 4.635 3.960 0.655 0.000 0.212 125 G HA3 0.282 4.635 3.960 0.655 0.000 0.212 125 G C 0.826 175.766 174.900 0.068 0.000 1.137 125 G CA 0.474 45.603 45.100 0.048 0.000 0.787 125 G HN 0.621 nan 8.290 nan 0.000 0.534 126 G N -0.435 108.207 108.800 -0.264 0.000 2.757 126 G HA2 -0.145 4.208 3.960 0.655 0.000 0.638 126 G HA3 -0.145 4.208 3.960 0.655 0.000 0.638 126 G C -0.469 174.330 174.900 -0.168 0.000 1.344 126 G CA -0.549 44.069 45.100 -0.805 0.000 0.855 126 G HN 0.424 nan 8.290 nan 0.000 0.537 127 E N -0.020 120.113 120.200 -0.111 0.000 2.373 127 E HA 0.280 5.023 4.350 0.655 0.000 0.267 127 E C 1.710 178.461 176.600 0.251 0.000 1.032 127 E CA -0.066 56.424 56.400 0.151 0.000 0.889 127 E CB 1.021 30.855 29.700 0.223 0.000 0.984 127 E HN 0.558 nan 8.360 nan 0.000 0.425 128 M N 3.664 123.406 119.600 0.237 0.000 2.144 128 M HA -0.210 4.662 4.480 0.655 0.000 0.260 128 M C 1.747 178.212 176.300 0.274 0.000 1.067 128 M CA 1.612 57.065 55.300 0.255 0.000 1.095 128 M CB -0.116 32.537 32.600 0.089 0.000 1.365 128 M HN 0.722 nan 8.290 nan 0.000 0.406 129 F N 0.682 120.691 119.950 0.098 0.000 2.087 129 F HA -0.290 4.626 4.527 0.648 0.000 0.299 129 F C 2.186 177.999 175.800 0.021 0.000 1.100 129 F CA 2.372 60.405 58.000 0.055 0.000 1.226 129 F CB -0.612 38.425 39.000 0.062 0.000 0.983 129 F HN 0.163 nan 8.300 nan 0.000 0.479 130 S N -0.439 115.322 115.700 0.102 0.000 2.356 130 S HA -0.224 4.639 4.470 0.655 0.000 0.223 130 S C 1.859 176.315 174.600 -0.239 0.000 1.032 130 S CA 1.431 59.559 58.200 -0.120 0.000 1.005 130 S CB -0.692 62.411 63.200 -0.162 0.000 0.867 130 S HN 0.566 nan 8.310 nan 0.000 0.449 131 H N 0.167 119.239 119.070 0.003 0.000 2.395 131 H HA 0.077 5.026 4.556 0.656 0.000 0.299 131 H C 2.243 177.565 175.328 -0.011 0.000 1.070 131 H CA 1.044 57.101 56.048 0.015 0.000 1.356 131 H CB -0.565 29.246 29.762 0.081 0.000 1.401 131 H HN 0.221 nan 8.280 nan 0.000 0.524 132 L N 1.419 122.660 121.223 0.031 0.000 2.017 132 L HA -0.150 4.583 4.340 0.655 0.000 0.208 132 L C 2.451 179.100 176.870 -0.369 0.000 1.073 132 L CA 1.499 56.094 54.840 -0.409 0.000 0.745 132 L CB -0.338 41.410 42.059 -0.520 0.000 0.894 132 L HN -0.026 nan 8.230 nan 0.000 0.432 133 R N -0.397 119.860 120.500 -0.404 0.000 2.073 133 R HA -0.144 4.589 4.340 0.655 0.000 0.234 133 R C 2.380 178.542 176.300 -0.230 0.000 1.134 133 R CA 1.626 57.495 56.100 -0.384 0.000 0.952 133 R CB -0.856 29.097 30.300 -0.579 0.000 0.850 133 R HN 0.445 nan 8.270 nan 0.000 0.433 134 R N 0.724 121.112 120.500 -0.186 0.000 2.082 134 R HA -0.071 4.662 4.340 0.655 0.000 0.234 134 R C 2.314 178.565 176.300 -0.081 0.000 1.136 134 R CA 1.676 57.710 56.100 -0.110 0.000 0.935 134 R CB -0.344 29.904 30.300 -0.086 0.000 0.842 134 R HN 0.147 nan 8.270 nan 0.000 0.430 135 I N -0.457 120.074 120.570 -0.064 0.000 2.614 135 I HA -0.067 4.496 4.170 0.655 0.000 0.258 135 I C 1.792 177.868 176.117 -0.069 0.000 1.189 135 I CA 1.085 62.364 61.300 -0.035 0.000 1.462 135 I CB -0.080 37.946 38.000 0.045 0.000 1.092 135 I HN 0.724 nan 8.210 nan 0.000 0.442 136 G N 1.532 110.254 108.800 -0.130 0.000 4.391 136 G HA2 -0.246 4.107 3.960 0.655 0.000 0.210 136 G HA3 -0.246 4.107 3.960 0.655 0.000 0.210 136 G C 0.475 175.253 174.900 -0.203 0.000 1.547 136 G CA 0.101 45.120 45.100 -0.135 0.000 1.103 136 G HN 0.473 nan 8.290 nan 0.000 0.637 137 R N -0.643 119.740 120.500 -0.195 0.000 2.764 137 R HA 0.731 5.464 4.340 0.655 0.000 0.270 137 R C -1.337 174.881 176.300 -0.137 0.000 1.014 137 R CA -0.965 54.979 56.100 -0.260 0.000 0.904 137 R CB 0.868 31.079 30.300 -0.149 0.000 1.236 137 R HN 0.278 nan 8.270 nan 0.000 0.466 138 F N 0.936 120.803 119.950 -0.138 0.000 2.399 138 F HA 0.373 5.293 4.527 0.654 0.000 0.328 138 F C 1.068 176.820 175.800 -0.080 0.000 1.084 138 F CA -1.098 56.784 58.000 -0.197 0.000 1.053 138 F CB 1.699 40.463 39.000 -0.393 0.000 1.209 138 F HN 0.731 nan 8.300 nan 0.000 0.502 139 S N 0.672 116.478 115.700 0.178 0.000 2.576 139 S HA 0.063 4.926 4.470 0.655 0.000 0.272 139 S C 0.949 175.618 174.600 0.115 0.000 1.352 139 S CA -0.440 57.819 58.200 0.097 0.000 1.021 139 S CB 0.544 63.777 63.200 0.055 0.000 0.887 139 S HN 0.694 nan 8.310 nan 0.000 0.542 140 E N 1.416 121.669 120.200 0.088 0.000 2.085 140 E HA -0.106 4.637 4.350 0.655 0.000 0.194 140 E C -0.767 175.841 176.600 0.014 0.000 0.994 140 E CA 1.432 57.925 56.400 0.156 0.000 0.801 140 E CB -1.295 28.527 29.700 0.203 0.000 0.743 140 E HN 0.613 nan 8.360 nan 0.000 0.453 141 P HA -0.176 nan 4.420 nan 0.000 0.217 141 P C 1.099 178.320 177.300 -0.131 0.000 1.150 141 P CA 1.313 64.295 63.100 -0.196 0.000 0.832 141 P CB -0.086 31.502 31.700 -0.186 0.000 0.787 142 H N -0.497 118.454 119.070 -0.199 0.000 2.353 142 H HA -0.069 4.875 4.556 0.647 0.000 0.300 142 H C 1.836 177.023 175.328 -0.235 0.000 1.090 142 H CA 1.191 57.049 56.048 -0.317 0.000 1.327 142 H CB -0.100 29.481 29.762 -0.302 0.000 1.383 142 H HN 0.003 nan 8.280 nan 0.000 0.508 143 A N 1.119 124.044 122.820 0.176 0.000 1.930 143 A HA -0.146 4.567 4.320 0.655 0.000 0.217 143 A C 2.381 180.154 177.584 0.315 0.000 1.175 143 A CA 1.304 53.535 52.037 0.324 0.000 0.627 143 A CB -0.567 18.650 19.000 0.362 0.000 0.815 143 A HN 0.496 nan 8.150 nan 0.000 0.443 144 R N -1.503 119.062 120.500 0.109 0.000 2.092 144 R HA -0.146 4.586 4.340 0.655 0.000 0.231 144 R C 1.942 178.242 176.300 0.001 0.000 1.119 144 R CA 1.757 57.756 56.100 -0.167 0.000 0.970 144 R CB -0.476 29.231 30.300 -0.989 0.000 0.864 144 R HN 0.471 nan 8.270 nan 0.000 0.440 145 F N 0.723 120.531 119.950 -0.237 0.000 2.095 145 F HA -0.236 4.708 4.527 0.696 0.000 0.298 145 F C 1.387 177.064 175.800 -0.205 0.000 1.104 145 F CA 1.486 59.295 58.000 -0.317 0.000 1.232 145 F CB -0.385 38.300 39.000 -0.524 0.000 0.987 145 F HN -0.008 nan 8.300 nan 0.000 0.475 146 Y N 0.444 120.695 120.300 -0.081 0.000 2.220 146 Y HA 0.015 4.948 4.550 0.637 0.000 0.291 146 Y C 2.684 178.533 175.900 -0.085 0.000 1.129 146 Y CA 0.652 58.646 58.100 -0.175 0.000 1.161 146 Y CB -1.649 36.843 38.460 0.054 0.000 0.997 146 Y HN 0.155 nan 8.280 nan 0.000 0.522 147 A N 0.352 123.342 122.820 0.284 0.000 1.908 147 A HA -0.192 4.521 4.320 0.655 0.000 0.218 147 A C 2.525 180.300 177.584 0.319 0.000 1.181 147 A CA 2.178 54.437 52.037 0.370 0.000 0.627 147 A CB -1.275 18.107 19.000 0.637 0.000 0.818 147 A HN 0.402 nan 8.150 nan 0.000 0.445 148 A N -0.729 122.241 122.820 0.250 0.000 1.908 148 A HA -0.263 4.450 4.320 0.655 0.000 0.218 148 A C 2.116 179.785 177.584 0.142 0.000 1.181 148 A CA 1.838 53.961 52.037 0.143 0.000 0.627 148 A CB -0.608 18.255 19.000 -0.228 0.000 0.818 148 A HN 0.687 nan 8.150 nan 0.000 0.445 149 Q N -0.787 118.912 119.800 -0.168 0.000 2.119 149 Q HA -0.090 4.642 4.340 0.655 0.000 0.201 149 Q C 1.966 177.894 176.000 -0.120 0.000 0.972 149 Q CA 1.165 56.725 55.803 -0.405 0.000 0.847 149 Q CB -0.223 27.939 28.738 -0.960 0.000 0.903 149 Q HN 0.613 nan 8.270 nan 0.000 0.433 150 I N 0.090 120.590 120.570 -0.117 0.000 2.252 150 I HA -0.194 4.369 4.170 0.655 0.000 0.245 150 I C 2.301 178.270 176.117 -0.248 0.000 1.102 150 I CA 0.999 62.134 61.300 -0.275 0.000 1.385 150 I CB -1.120 36.684 38.000 -0.327 0.000 1.064 150 I HN 0.055 nan 8.210 nan 0.000 0.414 151 V N 1.254 121.208 119.914 0.067 0.000 2.287 151 V HA -0.277 4.236 4.120 0.655 0.000 0.248 151 V C 2.646 178.884 176.094 0.241 0.000 1.053 151 V CA 1.674 64.128 62.300 0.257 0.000 1.027 151 V CB -0.614 31.320 31.823 0.185 0.000 0.646 151 V HN 0.326 nan 8.190 nan 0.000 0.447 152 L N -0.462 120.933 121.223 0.287 0.000 2.093 152 L HA -0.157 4.576 4.340 0.655 0.000 0.208 152 L C 2.618 179.710 176.870 0.371 0.000 1.085 152 L CA 1.915 56.995 54.840 0.399 0.000 0.755 152 L CB -0.931 41.531 42.059 0.671 0.000 0.904 152 L HN 0.365 nan 8.230 nan 0.000 0.435 153 T N -0.478 114.293 114.554 0.362 0.000 2.777 153 T HA -0.125 4.618 4.350 0.655 0.000 0.266 153 T C 1.675 176.437 174.700 0.103 0.000 1.040 153 T CA 1.112 63.328 62.100 0.194 0.000 1.141 153 T CB -0.220 68.812 68.868 0.274 0.000 0.868 153 T HN 0.060 nan 8.240 nan 0.000 0.444 154 F N 1.552 121.384 119.950 -0.196 0.000 2.186 154 F HA 0.092 5.021 4.527 0.671 0.000 0.299 154 F C 2.440 177.935 175.800 -0.509 0.000 1.090 154 F CA 0.136 57.765 58.000 -0.618 0.000 1.307 154 F CB -0.934 37.467 39.000 -0.999 0.000 1.019 154 F HN 0.280 nan 8.300 nan 0.000 0.489 155 E N -0.586 119.687 120.200 0.122 0.000 2.058 155 E HA -0.305 4.438 4.350 0.655 0.000 0.194 155 E C 2.285 178.910 176.600 0.042 0.000 0.997 155 E CA 1.514 58.002 56.400 0.147 0.000 0.801 155 E CB -0.489 29.301 29.700 0.149 0.000 0.746 155 E HN 0.397 nan 8.360 nan 0.000 0.450 156 Y N 1.211 121.404 120.300 -0.178 0.000 2.049 156 Y HA -0.264 4.696 4.550 0.683 0.000 0.277 156 Y C 2.056 177.804 175.900 -0.253 0.000 1.143 156 Y CA 2.063 59.978 58.100 -0.308 0.000 1.115 156 Y CB -0.511 37.429 38.460 -0.866 0.000 0.975 156 Y HN 0.031 nan 8.280 nan 0.000 0.487 157 L N -0.724 120.369 121.223 -0.216 0.000 2.013 157 L HA -0.317 4.416 4.340 0.655 0.000 0.212 157 L C 2.542 179.299 176.870 -0.188 0.000 1.073 157 L CA 1.712 56.408 54.840 -0.239 0.000 0.753 157 L CB -0.899 41.130 42.059 -0.050 0.000 0.890 157 L HN 0.351 nan 8.230 nan 0.000 0.432 158 H N -0.575 118.370 119.070 -0.210 0.000 2.421 158 H HA -0.110 4.845 4.556 0.665 0.000 0.298 158 H C 2.608 177.821 175.328 -0.191 0.000 1.087 158 H CA 1.365 57.306 56.048 -0.179 0.000 1.330 158 H CB -0.501 29.225 29.762 -0.060 0.000 1.388 158 H HN 0.409 nan 8.280 nan 0.000 0.526 159 S N 0.359 116.011 115.700 -0.081 0.000 2.423 159 S HA -0.061 4.802 4.470 0.655 0.000 0.231 159 S C 1.784 176.217 174.600 -0.279 0.000 1.014 159 S CA 0.682 58.790 58.200 -0.152 0.000 0.965 159 S CB -0.502 62.611 63.200 -0.145 0.000 0.785 159 S HN 0.358 nan 8.310 nan 0.000 0.495 160 L N 1.227 122.177 121.223 -0.454 0.000 2.611 160 L HA 0.228 4.961 4.340 0.655 0.000 0.229 160 L C -0.086 176.480 176.870 -0.506 0.000 1.137 160 L CA 0.093 54.553 54.840 -0.632 0.000 0.901 160 L CB -0.595 40.754 42.059 -1.182 0.000 1.098 160 L HN 0.180 nan 8.230 nan 0.000 0.456 161 D N 0.007 120.213 120.400 -0.323 0.000 3.068 161 D HA -0.155 4.878 4.640 0.655 0.000 0.218 161 D C -0.046 176.106 176.300 -0.246 0.000 1.145 161 D CA 0.745 54.595 54.000 -0.251 0.000 0.896 161 D CB -1.354 39.309 40.800 -0.227 0.000 1.105 161 D HN 0.290 nan 8.370 nan 0.000 0.423 162 L N 0.773 121.849 121.223 -0.245 0.000 2.307 162 L HA 0.540 5.273 4.340 0.655 0.000 0.282 162 L C 0.837 177.659 176.870 -0.081 0.000 1.051 162 L CA -0.633 54.115 54.840 -0.153 0.000 0.804 162 L CB 1.439 43.411 42.059 -0.144 0.000 1.197 162 L HN -0.115 nan 8.230 nan 0.000 0.431 163 I N 1.451 121.968 120.570 -0.090 0.000 2.493 163 I HA 0.154 4.717 4.170 0.655 0.000 0.298 163 I C -0.008 176.061 176.117 -0.081 0.000 0.998 163 I CA -0.564 60.666 61.300 -0.117 0.000 1.137 163 I CB 2.011 39.926 38.000 -0.142 0.000 1.310 163 I HN 0.593 nan 8.210 nan 0.000 0.445 164 Y N 5.296 125.417 120.300 -0.299 0.000 2.230 164 Y HA 0.105 5.071 4.550 0.692 0.000 0.294 164 Y C 1.437 177.200 175.900 -0.228 0.000 1.120 164 Y CA 0.877 58.760 58.100 -0.361 0.000 1.129 164 Y CB 0.243 38.465 38.460 -0.397 0.000 1.040 164 Y HN 0.558 nan 8.280 nan 0.000 0.519 165 R N -0.204 120.062 120.500 -0.390 0.000 3.954 165 R HA -0.214 4.519 4.340 0.655 0.000 0.422 165 R C -0.691 175.371 176.300 -0.396 0.000 1.091 165 R CA 1.083 56.987 56.100 -0.326 0.000 1.168 165 R CB -2.122 28.050 30.300 -0.214 0.000 1.752 165 R HN 0.403 nan 8.270 nan 0.000 0.547 166 D N 0.233 120.186 120.400 -0.744 0.000 3.007 166 D HA 0.143 5.176 4.640 0.655 0.000 0.363 166 D C -0.918 175.254 176.300 -0.214 0.000 1.474 166 D CA -0.435 53.299 54.000 -0.443 0.000 0.767 166 D CB 0.353 40.958 40.800 -0.325 0.000 1.227 166 D HN 0.037 nan 8.370 nan 0.000 0.471 167 L N 2.295 123.574 121.223 0.094 0.000 2.513 167 L HA 0.279 5.012 4.340 0.655 0.000 0.272 167 L C -0.037 176.699 176.870 -0.224 0.000 1.187 167 L CA 0.963 55.972 54.840 0.282 0.000 0.895 167 L CB -0.170 42.152 42.059 0.440 0.000 1.147 167 L HN 0.235 nan 8.230 nan 0.000 0.483 168 K N 2.947 123.222 120.400 -0.208 0.000 2.660 168 K HA 0.387 5.100 4.320 0.655 0.000 0.285 168 K C -2.814 173.746 176.600 -0.066 0.000 0.997 168 K CA -1.348 54.657 56.287 -0.469 0.000 0.861 168 K CB 0.587 32.745 32.500 -0.570 0.000 1.469 168 K HN 0.034 nan 8.250 nan 0.000 0.395 169 P HA -0.147 nan 4.420 nan 0.000 0.219 169 P C 0.345 177.762 177.300 0.196 0.000 1.146 169 P CA 1.248 64.448 63.100 0.165 0.000 0.808 169 P CB 0.163 32.014 31.700 0.251 0.000 0.779 170 E N -0.703 119.578 120.200 0.136 0.000 2.153 170 E HA -0.131 4.612 4.350 0.655 0.000 0.194 170 E C 1.402 178.060 176.600 0.097 0.000 0.988 170 E CA 0.935 57.366 56.400 0.052 0.000 0.811 170 E CB -0.654 28.974 29.700 -0.119 0.000 0.746 170 E HN 0.247 nan 8.360 nan 0.000 0.466 171 N N -0.265 118.498 118.700 0.104 0.000 2.336 171 N HA 0.068 5.201 4.740 0.655 0.000 0.189 171 N C -0.491 175.123 175.510 0.173 0.000 1.113 171 N CA 0.276 53.419 53.050 0.156 0.000 0.858 171 N CB 0.423 39.030 38.487 0.201 0.000 0.970 171 N HN 0.128 nan 8.380 nan 0.000 0.471 172 L N 1.475 122.782 121.223 0.140 0.000 2.264 172 L HA 0.384 5.117 4.340 0.655 0.000 0.287 172 L C -0.313 176.623 176.870 0.110 0.000 1.039 172 L CA -0.355 54.546 54.840 0.101 0.000 0.829 172 L CB 0.722 42.803 42.059 0.037 0.000 1.211 172 L HN -0.177 nan 8.230 nan 0.000 0.427 173 M N 4.356 124.038 119.600 0.136 0.000 2.233 173 M HA 0.459 5.332 4.480 0.655 0.000 0.355 173 M C -0.193 176.169 176.300 0.104 0.000 1.191 173 M CA -0.466 54.929 55.300 0.159 0.000 1.101 173 M CB 1.759 34.494 32.600 0.225 0.000 1.592 173 M HN 0.371 nan 8.290 nan 0.000 0.461 174 I N 2.770 123.393 120.570 0.089 0.000 2.353 174 I HA 0.161 4.724 4.170 0.655 0.000 0.293 174 I C 0.294 176.439 176.117 0.048 0.000 0.992 174 I CA -0.691 60.645 61.300 0.061 0.000 1.268 174 I CB 1.166 39.189 38.000 0.038 0.000 1.387 174 I HN 0.643 nan 8.210 nan 0.000 0.478 175 D N 4.660 125.096 120.400 0.060 0.000 2.506 175 D HA 0.075 5.108 4.640 0.655 0.000 0.272 175 D C 0.674 176.962 176.300 -0.019 0.000 1.214 175 D CA -0.474 53.540 54.000 0.024 0.000 1.067 175 D CB 0.608 41.446 40.800 0.063 0.000 1.117 175 D HN 0.288 nan 8.370 nan 0.000 0.578 176 Q N -0.826 118.945 119.800 -0.049 0.000 2.181 176 Q HA -0.147 4.586 4.340 0.655 0.000 0.205 176 Q C 1.579 177.513 176.000 -0.110 0.000 0.980 176 Q CA 1.513 57.253 55.803 -0.104 0.000 0.862 176 Q CB -0.135 28.523 28.738 -0.133 0.000 0.905 176 Q HN 0.626 nan 8.270 nan 0.000 0.429 177 Q N -1.551 118.234 119.800 -0.025 0.000 2.403 177 Q HA 0.161 4.894 4.340 0.655 0.000 0.203 177 Q C 0.770 176.835 176.000 0.109 0.000 0.932 177 Q CA 0.437 56.264 55.803 0.039 0.000 0.945 177 Q CB 0.597 29.402 28.738 0.111 0.000 1.045 177 Q HN 0.481 nan 8.270 nan 0.000 0.511 178 G N 0.269 109.094 108.800 0.041 0.000 2.159 178 G HA2 -0.296 4.057 3.960 0.655 0.000 0.256 178 G HA3 -0.296 4.057 3.960 0.655 0.000 0.256 178 G C -0.279 174.762 174.900 0.234 0.000 0.977 178 G CA -0.107 44.998 45.100 0.008 0.000 0.652 178 G HN 0.285 nan 8.290 nan 0.000 0.531 179 Y N 0.532 120.943 120.300 0.186 0.000 2.374 179 Y HA 0.670 5.564 4.550 0.574 0.000 0.322 179 Y C 1.376 177.335 175.900 0.099 0.000 1.275 179 Y CA -0.425 57.778 58.100 0.172 0.000 1.307 179 Y CB 0.723 39.272 38.460 0.148 0.000 1.282 179 Y HN 0.393 nan 8.280 nan 0.000 0.509 180 I N -0.503 120.149 120.570 0.137 0.000 2.707 180 I HA 0.601 5.164 4.170 0.655 0.000 0.309 180 I C -1.089 175.130 176.117 0.169 0.000 1.001 180 I CA -1.226 60.120 61.300 0.077 0.000 1.129 180 I CB 1.800 39.762 38.000 -0.063 0.000 1.308 180 I HN 0.260 nan 8.210 nan 0.000 0.466 181 K N 4.017 124.507 120.400 0.149 0.000 2.323 181 K HA 0.448 5.161 4.320 0.655 0.000 0.259 181 K C -1.069 175.629 176.600 0.162 0.000 0.947 181 K CA -0.788 55.609 56.287 0.183 0.000 0.819 181 K CB 2.514 35.116 32.500 0.169 0.000 1.109 181 K HN 0.525 nan 8.250 nan 0.000 0.429 182 V N 3.727 123.748 119.914 0.178 0.000 2.372 182 V HA 0.135 4.648 4.120 0.655 0.000 0.261 182 V C 0.740 177.004 176.094 0.283 0.000 1.055 182 V CA -0.254 62.130 62.300 0.140 0.000 0.930 182 V CB 0.322 32.148 31.823 0.005 0.000 1.031 182 V HN 0.905 nan 8.190 nan 0.000 0.479 183 T N 0.779 115.516 114.554 0.304 0.000 2.938 183 T HA 0.596 5.338 4.350 0.655 0.000 0.285 183 T C -0.325 174.654 174.700 0.465 0.000 1.028 183 T CA -0.577 61.743 62.100 0.367 0.000 1.005 183 T CB 1.689 70.707 68.868 0.251 0.000 1.157 183 T HN 0.590 nan 8.240 nan 0.000 0.550 184 D N -0.175 120.474 120.400 0.416 0.000 4.465 184 D HA -0.159 4.874 4.640 0.655 0.000 0.244 184 D C -0.978 175.575 176.300 0.422 0.000 1.062 184 D CA 0.127 54.314 54.000 0.313 0.000 1.227 184 D CB -1.138 39.749 40.800 0.146 0.000 0.829 184 D HN 0.525 nan 8.370 nan 0.000 0.402 185 F N 1.208 121.230 119.950 0.120 0.000 2.730 185 F HA 0.376 5.281 4.527 0.630 0.000 0.295 185 F C 2.145 177.920 175.800 -0.042 0.000 1.143 185 F CA 0.212 58.291 58.000 0.131 0.000 1.367 185 F CB 0.470 39.584 39.000 0.191 0.000 0.970 185 F HN 0.386 nan 8.300 nan 0.000 0.514 186 G N -0.406 108.319 108.800 -0.124 0.000 2.462 186 G HA2 -0.261 4.092 3.960 0.655 0.000 0.220 186 G HA3 -0.261 4.092 3.960 0.655 0.000 0.220 186 G C 1.114 175.662 174.900 -0.586 0.000 1.121 186 G CA 0.792 45.656 45.100 -0.393 0.000 0.758 186 G HN 0.293 nan 8.290 nan 0.000 0.559 187 F N 0.944 120.733 119.950 -0.268 0.000 2.654 187 F HA 0.604 5.523 4.527 0.653 0.000 0.303 187 F C 1.303 176.920 175.800 -0.304 0.000 1.099 187 F CA -1.289 56.453 58.000 -0.430 0.000 1.270 187 F CB -0.022 38.707 39.000 -0.452 0.000 1.024 187 F HN 0.148 nan 8.300 nan 0.000 0.548 188 A N 1.206 123.996 122.820 -0.049 0.000 2.371 188 A HA 0.535 5.248 4.320 0.655 0.000 0.257 188 A C 0.152 177.802 177.584 0.111 0.000 1.089 188 A CA -0.166 51.872 52.037 0.002 0.000 0.794 188 A CB 0.478 19.521 19.000 0.072 0.000 1.029 188 A HN 0.271 nan 8.150 nan 0.000 0.488 189 K N 1.070 121.524 120.400 0.089 0.000 2.523 189 K HA 0.390 5.102 4.320 0.655 0.000 0.257 189 K C -0.877 175.761 176.600 0.064 0.000 0.932 189 K CA -0.618 55.743 56.287 0.124 0.000 0.812 189 K CB 1.697 34.253 32.500 0.093 0.000 1.326 189 K HN 0.755 nan 8.250 nan 0.000 0.433 190 R N 3.234 123.789 120.500 0.092 0.000 2.196 190 R HA 0.333 5.065 4.340 0.655 0.000 0.340 190 R C -1.125 175.165 176.300 -0.016 0.000 1.043 190 R CA -0.404 55.659 56.100 -0.061 0.000 0.883 190 R CB 0.485 30.608 30.300 -0.295 0.000 1.078 190 R HN 0.352 nan 8.270 nan 0.000 0.462 191 V N 2.000 121.869 119.914 -0.075 0.000 2.686 191 V HA 0.439 4.952 4.120 0.655 0.000 0.306 191 V C -0.697 175.334 176.094 -0.106 0.000 1.065 191 V CA -1.200 61.057 62.300 -0.072 0.000 0.894 191 V CB 1.908 33.664 31.823 -0.113 0.000 1.004 191 V HN 0.630 nan 8.190 nan 0.000 0.424 192 K N 2.911 123.264 120.400 -0.078 0.000 2.213 192 K HA 0.750 5.463 4.320 0.655 0.000 0.270 192 K C 0.697 177.242 176.600 -0.092 0.000 1.002 192 K CA 0.414 56.650 56.287 -0.085 0.000 0.868 192 K CB 1.592 34.059 32.500 -0.056 0.000 1.093 192 K HN 1.421 nan 8.250 nan 0.000 0.454 193 G N 2.324 111.053 108.800 -0.118 0.000 2.499 193 G HA2 -0.261 4.091 3.960 0.655 0.000 0.232 193 G HA3 -0.261 4.091 3.960 0.655 0.000 0.232 193 G C -0.800 173.949 174.900 -0.250 0.000 1.251 193 G CA -0.657 44.357 45.100 -0.143 0.000 0.917 193 G HN 0.578 nan 8.290 nan 0.000 0.580 194 R N -0.048 120.243 120.500 -0.349 0.000 2.486 194 R HA 0.665 5.398 4.340 0.655 0.000 0.286 194 R C -0.180 175.535 176.300 -0.975 0.000 0.999 194 R CA 0.291 55.996 56.100 -0.658 0.000 0.993 194 R CB 1.461 31.334 30.300 -0.711 0.000 1.084 194 R HN 0.738 nan 8.270 nan 0.000 0.487 195 T N 1.319 115.140 114.554 -1.221 0.000 2.865 195 T HA 0.583 5.326 4.350 0.655 0.000 0.294 195 T C -1.342 172.508 174.700 -1.416 0.000 1.119 195 T CA -0.597 60.820 62.100 -1.138 0.000 1.007 195 T CB 0.789 69.300 68.868 -0.596 0.000 1.225 195 T HN 0.474 nan 8.240 nan 0.000 0.515 199 C N 1.542 120.677 119.300 -0.274 0.000 3.285 199 C HA 1.041 5.894 4.460 0.655 0.000 0.325 199 C C 0.343 174.975 174.990 -0.596 0.000 1.304 199 C CA 0.307 58.960 59.018 -0.609 0.000 1.319 199 C CB 1.053 28.183 27.740 -1.017 0.000 1.640 199 C HN 1.618 nan 8.230 nan 0.000 0.477 200 G N 1.125 109.510 108.800 -0.691 0.000 2.265 200 G HA2 0.443 4.796 3.960 0.655 0.000 0.246 200 G HA3 0.443 4.796 3.960 0.655 0.000 0.246 200 G C -0.900 173.927 174.900 -0.122 0.000 1.299 200 G CA 0.010 44.905 45.100 -0.342 0.000 1.117 200 G HN 1.397 nan 8.290 nan 0.000 0.485 201 T N 2.335 116.902 114.554 0.020 0.000 2.841 201 T HA 0.608 5.351 4.350 0.655 0.000 0.283 201 T C -1.601 173.235 174.700 0.228 0.000 1.000 201 T CA -0.671 61.504 62.100 0.126 0.000 0.977 201 T CB 2.518 71.465 68.868 0.131 0.000 0.979 201 T HN 0.256 nan 8.240 nan 0.000 0.446 202 P HA -0.152 nan 4.420 nan 0.000 0.215 202 P C 1.192 178.684 177.300 0.320 0.000 1.163 202 P CA 1.213 64.513 63.100 0.335 0.000 0.894 202 P CB 0.253 32.061 31.700 0.179 0.000 0.791 203 E N -2.474 117.914 120.200 0.313 0.000 2.267 203 E HA -0.172 4.571 4.350 0.655 0.000 0.197 203 E C 1.156 177.870 176.600 0.190 0.000 0.998 203 E CA 1.118 57.681 56.400 0.273 0.000 0.830 203 E CB -0.594 29.271 29.700 0.275 0.000 0.751 203 E HN 0.465 nan 8.360 nan 0.000 0.491 204 Y N -0.729 119.732 120.300 0.268 0.000 2.467 204 Y HA 0.259 5.204 4.550 0.659 0.000 0.250 204 Y C 0.133 176.198 175.900 0.275 0.000 1.155 204 Y CA -0.349 57.934 58.100 0.305 0.000 1.249 204 Y CB 0.491 39.084 38.460 0.222 0.000 1.146 204 Y HN -0.124 nan 8.280 nan 0.000 0.524 205 L N 1.282 122.644 121.223 0.233 0.000 2.418 205 L HA 0.263 4.996 4.340 0.655 0.000 0.274 205 L C 0.807 177.501 176.870 -0.294 0.000 1.135 205 L CA -0.585 54.233 54.840 -0.037 0.000 0.870 205 L CB 0.316 42.309 42.059 -0.110 0.000 1.154 205 L HN 0.123 nan 8.230 nan 0.000 0.462 206 A N 6.391 128.870 122.820 -0.568 0.000 2.448 206 A HA 0.241 4.954 4.320 0.655 0.000 0.239 206 A C -1.457 175.581 177.584 -0.909 0.000 1.080 206 A CA -0.955 50.354 52.037 -1.215 0.000 0.779 206 A CB -0.093 18.431 19.000 -0.793 0.000 1.026 206 A HN 0.615 nan 8.150 nan 0.000 0.499 207 P HA -0.140 nan 4.420 nan 0.000 0.216 207 P C 0.880 177.936 177.300 -0.407 0.000 1.150 207 P CA 1.546 64.279 63.100 -0.610 0.000 0.837 207 P CB 0.071 31.443 31.700 -0.547 0.000 0.786 208 E N -0.402 119.576 120.200 -0.370 0.000 2.114 208 E HA -0.197 4.545 4.350 0.655 0.000 0.199 208 E C 1.998 178.463 176.600 -0.224 0.000 1.008 208 E CA 1.249 57.513 56.400 -0.228 0.000 0.810 208 E CB -0.958 28.635 29.700 -0.179 0.000 0.739 208 E HN 0.288 nan 8.360 nan 0.000 0.456 209 I N 0.103 120.440 120.570 -0.389 0.000 2.233 209 I HA -0.213 4.350 4.170 0.655 0.000 0.243 209 I C 2.225 178.158 176.117 -0.307 0.000 1.093 209 I CA 0.894 61.951 61.300 -0.405 0.000 1.380 209 I CB -0.256 37.377 38.000 -0.612 0.000 1.067 209 I HN 0.072 nan 8.210 nan 0.000 0.413 210 I N 0.712 121.055 120.570 -0.377 0.000 2.208 210 I HA -0.288 4.275 4.170 0.655 0.000 0.245 210 I C 1.978 177.940 176.117 -0.259 0.000 1.097 210 I CA 1.528 62.587 61.300 -0.403 0.000 1.363 210 I CB -0.179 37.559 38.000 -0.437 0.000 1.051 210 I HN 0.203 nan 8.210 nan 0.000 0.413 211 L N -0.088 121.015 121.223 -0.199 0.000 2.627 211 L HA 0.101 4.834 4.340 0.655 0.000 0.232 211 L C 0.826 177.658 176.870 -0.063 0.000 1.150 211 L CA -0.009 54.758 54.840 -0.121 0.000 0.917 211 L CB -0.230 41.762 42.059 -0.112 0.000 1.104 211 L HN 0.179 nan 8.230 nan 0.000 0.445 212 S N -0.230 115.440 115.700 -0.050 0.000 3.635 212 S HA -0.171 4.692 4.470 0.655 0.000 0.328 212 S C 0.443 175.106 174.600 0.105 0.000 1.135 212 S CA 0.894 59.114 58.200 0.034 0.000 0.942 212 S CB -1.110 62.102 63.200 0.021 0.000 0.930 212 S HN 0.488 nan 8.310 nan 0.000 0.512 213 K N 0.725 121.175 120.400 0.083 0.000 2.098 213 K HA 0.512 5.225 4.320 0.655 0.000 0.244 213 K C 1.066 177.737 176.600 0.118 0.000 1.014 213 K CA -0.035 56.317 56.287 0.108 0.000 0.917 213 K CB 0.439 32.958 32.500 0.033 0.000 1.072 213 K HN 0.252 nan 8.250 nan 0.000 0.477 214 G N 0.874 109.673 108.800 -0.003 0.000 2.441 214 G HA2 0.264 4.617 3.960 0.655 0.000 0.243 214 G HA3 0.264 4.617 3.960 0.655 0.000 0.243 214 G C -0.902 173.809 174.900 -0.315 0.000 1.281 214 G CA 0.031 44.793 45.100 -0.564 0.000 0.854 214 G HN 0.595 nan 8.290 nan 0.000 0.560 215 Y N 0.367 120.384 120.300 -0.471 0.000 2.677 215 Y HA 0.754 5.696 4.550 0.653 0.000 0.334 215 Y C -0.336 175.376 175.900 -0.313 0.000 1.154 215 Y CA -1.542 56.373 58.100 -0.308 0.000 1.070 215 Y CB 1.512 39.824 38.460 -0.245 0.000 1.294 215 Y HN 0.649 nan 8.280 nan 0.000 0.475 216 N N -0.475 118.232 118.700 0.010 0.000 3.387 216 N HA 0.177 5.309 4.740 0.655 0.000 0.322 216 N C 0.009 175.487 175.510 -0.053 0.000 1.588 216 N CA -0.543 52.446 53.050 -0.101 0.000 0.778 216 N CB 0.721 39.130 38.487 -0.130 0.000 1.883 216 N HN 0.844 nan 8.380 nan 0.000 0.628 217 K N -1.221 119.060 120.400 -0.198 0.000 2.362 217 K HA -0.044 4.668 4.320 0.655 0.000 0.202 217 K C 1.442 177.928 176.600 -0.190 0.000 1.045 217 K CA 1.481 57.527 56.287 -0.402 0.000 0.936 217 K CB -0.513 31.475 32.500 -0.853 0.000 0.747 217 K HN 0.460 nan 8.250 nan 0.000 0.467 218 A N 2.062 124.910 122.820 0.047 0.000 2.076 218 A HA -0.117 4.596 4.320 0.655 0.000 0.220 218 A C 2.401 180.116 177.584 0.219 0.000 1.160 218 A CA 1.609 53.797 52.037 0.252 0.000 0.653 218 A CB -0.794 18.331 19.000 0.209 0.000 0.801 218 A HN 0.370 nan 8.150 nan 0.000 0.455 219 V N -2.177 117.776 119.914 0.064 0.000 2.490 219 V HA -0.199 4.314 4.120 0.655 0.000 0.250 219 V C 1.686 177.842 176.094 0.103 0.000 1.061 219 V CA 2.435 64.746 62.300 0.019 0.000 1.064 219 V CB -0.757 30.934 31.823 -0.219 0.000 0.670 219 V HN 0.376 nan 8.190 nan 0.000 0.461 220 D N -0.216 120.157 120.400 -0.045 0.000 2.144 220 D HA -0.104 4.929 4.640 0.655 0.000 0.200 220 D C 1.787 178.174 176.300 0.144 0.000 0.978 220 D CA 1.697 55.606 54.000 -0.152 0.000 0.833 220 D CB -0.291 40.026 40.800 -0.804 0.000 0.961 220 D HN 0.741 nan 8.370 nan 0.000 0.470 221 W N 0.230 121.747 121.300 0.361 0.000 2.453 221 W HA -0.040 5.012 4.660 0.654 0.000 0.289 221 W C 2.349 179.081 176.519 0.356 0.000 1.215 221 W CA -0.371 57.208 57.345 0.389 0.000 1.297 221 W CB -0.338 29.316 29.460 0.324 0.000 1.113 221 W HN 0.041 nan 8.180 nan 0.000 0.551 222 W N 1.587 123.115 121.300 0.380 0.000 2.333 222 W HA -0.279 4.773 4.660 0.653 0.000 0.316 222 W C 2.090 178.772 176.519 0.272 0.000 1.215 222 W CA 2.694 60.196 57.345 0.262 0.000 1.278 222 W CB -0.987 28.563 29.460 0.150 0.000 1.154 222 W HN -0.088 nan 8.180 nan 0.000 0.486 223 A N 0.995 124.154 122.820 0.566 0.000 1.940 223 A HA -0.250 4.463 4.320 0.655 0.000 0.219 223 A C 2.017 179.882 177.584 0.469 0.000 1.176 223 A CA 1.949 54.317 52.037 0.552 0.000 0.631 223 A CB -1.253 18.074 19.000 0.545 0.000 0.814 223 A HN 0.377 nan 8.150 nan 0.000 0.446 224 L N 0.136 121.637 121.223 0.463 0.000 2.042 224 L HA -0.104 4.629 4.340 0.655 0.000 0.210 224 L C 2.405 179.425 176.870 0.250 0.000 1.076 224 L CA 2.383 57.459 54.840 0.394 0.000 0.749 224 L CB -0.989 41.381 42.059 0.518 0.000 0.893 224 L HN 0.315 nan 8.230 nan 0.000 0.432 225 G N -1.249 107.631 108.800 0.134 0.000 2.418 225 G HA2 -0.207 4.146 3.960 0.655 0.000 0.217 225 G HA3 -0.207 4.146 3.960 0.655 0.000 0.217 225 G C 1.514 176.381 174.900 -0.056 0.000 1.158 225 G CA 1.114 46.193 45.100 -0.034 0.000 0.771 225 G HN 0.350 nan 8.290 nan 0.000 0.545 226 V N 0.836 120.677 119.914 -0.121 0.000 2.287 226 V HA -0.179 4.334 4.120 0.655 0.000 0.248 226 V C 2.691 178.812 176.094 0.046 0.000 1.053 226 V CA 1.775 63.961 62.300 -0.190 0.000 1.027 226 V CB -0.654 30.874 31.823 -0.492 0.000 0.646 226 V HN 0.347 nan 8.190 nan 0.000 0.447 227 L N -0.316 121.103 121.223 0.326 0.000 2.046 227 L HA -0.128 4.605 4.340 0.655 0.000 0.208 227 L C 2.191 179.209 176.870 0.246 0.000 1.077 227 L CA 1.843 56.932 54.840 0.415 0.000 0.747 227 L CB -0.389 41.915 42.059 0.409 0.000 0.896 227 L HN 0.208 nan 8.230 nan 0.000 0.432 228 I N -1.871 118.803 120.570 0.173 0.000 2.179 228 I HA -0.335 4.228 4.170 0.655 0.000 0.242 228 I C 2.354 178.471 176.117 0.001 0.000 1.088 228 I CA 1.558 62.894 61.300 0.060 0.000 1.357 228 I CB -0.518 37.430 38.000 -0.086 0.000 1.051 228 I HN 0.312 nan 8.210 nan 0.000 0.409 229 Y N 1.718 121.974 120.300 -0.074 0.000 2.081 229 Y HA -0.369 4.572 4.550 0.652 0.000 0.280 229 Y C 2.648 178.574 175.900 0.043 0.000 1.163 229 Y CA 2.346 60.465 58.100 0.032 0.000 1.135 229 Y CB -0.386 38.086 38.460 0.020 0.000 0.970 229 Y HN 0.183 nan 8.280 nan 0.000 0.498 230 E N -0.476 119.903 120.200 0.299 0.000 2.051 230 E HA -0.252 4.491 4.350 0.655 0.000 0.192 230 E C 2.243 178.837 176.600 -0.009 0.000 0.991 230 E CA 1.668 58.164 56.400 0.159 0.000 0.799 230 E CB -0.244 29.573 29.700 0.194 0.000 0.748 230 E HN 0.548 nan 8.360 nan 0.000 0.449 231 M N 0.042 119.652 119.600 0.016 0.000 2.080 231 M HA -0.195 4.678 4.480 0.655 0.000 0.260 231 M C 2.409 178.651 176.300 -0.097 0.000 1.068 231 M CA 1.762 57.017 55.300 -0.074 0.000 1.109 231 M CB -0.193 32.525 32.600 0.197 0.000 1.342 231 M HN 0.227 nan 8.290 nan 0.000 0.405 232 A N -0.509 122.281 122.820 -0.049 0.000 1.975 232 A HA 0.217 4.929 4.320 0.655 0.000 0.215 232 A C 2.222 179.914 177.584 0.180 0.000 1.170 232 A CA 1.347 53.357 52.037 -0.044 0.000 0.656 232 A CB -0.501 18.236 19.000 -0.438 0.000 0.821 232 A HN 0.475 nan 8.150 nan 0.000 0.449 233 A N -2.086 120.780 122.820 0.076 0.000 1.984 233 A HA 0.413 5.126 4.320 0.655 0.000 0.214 233 A C 1.986 179.333 177.584 -0.396 0.000 1.173 233 A CA 1.387 53.291 52.037 -0.222 0.000 0.673 233 A CB -0.588 17.876 19.000 -0.892 0.000 0.830 233 A HN 1.757 nan 8.150 nan 0.000 0.453 234 G N -2.361 106.252 108.800 -0.312 0.000 2.199 234 G HA2 -0.273 4.080 3.960 0.655 0.000 0.254 234 G HA3 -0.273 4.080 3.960 0.655 0.000 0.254 234 G C 0.104 174.919 174.900 -0.141 0.000 0.982 234 G CA 0.753 45.706 45.100 -0.245 0.000 0.632 234 G HN 1.490 nan 8.290 nan 0.000 0.529 235 Y N -1.668 118.631 120.300 -0.003 0.000 2.588 235 Y HA 0.826 5.770 4.550 0.657 0.000 0.343 235 Y C -2.874 173.117 175.900 0.153 0.000 1.065 235 Y CA -3.273 54.806 58.100 -0.035 0.000 1.038 235 Y CB 0.532 38.877 38.460 -0.191 0.000 1.297 235 Y HN 0.056 nan 8.280 nan 0.000 0.467 236 P HA 0.216 nan 4.420 nan 0.000 0.276 236 P C -2.193 175.124 177.300 0.028 0.000 1.252 236 P CA -1.864 61.336 63.100 0.165 0.000 0.802 236 P CB 0.905 32.678 31.700 0.122 0.000 1.035 237 P HA -0.007 nan 4.420 nan 0.000 0.223 237 P C -0.454 176.153 177.300 -1.156 0.000 1.151 237 P CA 1.312 63.510 63.100 -1.503 0.000 0.787 237 P CB 0.067 30.456 31.700 -2.185 0.000 0.788 238 F N 1.245 121.117 119.950 -0.129 0.000 2.577 238 F HA 0.446 5.365 4.527 0.653 0.000 0.344 238 F C -0.089 175.744 175.800 0.056 0.000 1.145 238 F CA -1.360 56.589 58.000 -0.086 0.000 0.996 238 F CB 0.965 39.939 39.000 -0.044 0.000 1.248 238 F HN -0.212 nan 8.300 nan 0.000 0.447 239 F N 0.898 120.890 119.950 0.069 0.000 2.626 239 F HA 1.019 5.939 4.527 0.655 0.000 0.311 239 F C -0.862 174.942 175.800 0.007 0.000 1.088 239 F CA -1.456 56.569 58.000 0.041 0.000 0.949 239 F CB 1.486 40.508 39.000 0.037 0.000 1.322 239 F HN 0.681 nan 8.300 nan 0.000 0.461 240 A N 1.475 124.414 122.820 0.199 0.000 2.438 240 A HA 0.444 5.157 4.320 0.655 0.000 0.301 240 A C -0.692 176.965 177.584 0.120 0.000 1.101 240 A CA -0.424 51.659 52.037 0.078 0.000 0.621 240 A CB 0.414 19.388 19.000 -0.043 0.000 1.350 240 A HN 0.718 nan 8.150 nan 0.000 0.496 241 D N 0.038 120.476 120.400 0.062 0.000 2.289 241 D HA 0.086 5.119 4.640 0.655 0.000 0.207 241 D C -0.229 176.084 176.300 0.022 0.000 0.966 241 D CA 1.203 55.236 54.000 0.054 0.000 0.868 241 D CB 0.405 41.229 40.800 0.040 0.000 0.943 241 D HN 0.346 nan 8.370 nan 0.000 0.514 242 Q N -0.563 119.229 119.800 -0.014 0.000 2.375 242 Q HA 0.258 4.991 4.340 0.655 0.000 0.271 242 Q C -1.917 174.003 176.000 -0.133 0.000 1.074 242 Q CA -1.884 53.891 55.803 -0.047 0.000 0.808 242 Q CB 2.283 30.998 28.738 -0.037 0.000 1.327 242 Q HN -0.193 nan 8.270 nan 0.000 0.441 243 P HA -0.217 nan 4.420 nan 0.000 0.217 243 P C 1.385 178.212 177.300 -0.788 0.000 1.158 243 P CA 1.110 63.922 63.100 -0.480 0.000 0.887 243 P CB 0.214 31.729 31.700 -0.309 0.000 0.792 244 I N -0.450 119.894 120.570 -0.377 0.000 2.264 244 I HA -0.276 4.287 4.170 0.655 0.000 0.248 244 I C 2.015 178.033 176.117 -0.164 0.000 1.111 244 I CA 1.740 62.926 61.300 -0.191 0.000 1.382 244 I CB -0.895 37.094 38.000 -0.018 0.000 1.060 244 I HN -0.013 nan 8.210 nan 0.000 0.418 245 Q N -0.079 119.629 119.800 -0.153 0.000 2.119 245 Q HA -0.148 4.585 4.340 0.655 0.000 0.201 245 Q C 2.322 178.251 176.000 -0.118 0.000 0.972 245 Q CA 1.873 57.614 55.803 -0.104 0.000 0.847 245 Q CB -0.210 28.479 28.738 -0.081 0.000 0.903 245 Q HN 0.547 nan 8.270 nan 0.000 0.433 246 I N -0.247 120.208 120.570 -0.192 0.000 2.179 246 I HA -0.277 4.286 4.170 0.655 0.000 0.242 246 I C 1.747 177.816 176.117 -0.081 0.000 1.088 246 I CA 1.090 62.312 61.300 -0.130 0.000 1.357 246 I CB -0.316 37.592 38.000 -0.152 0.000 1.051 246 I HN 0.174 nan 8.210 nan 0.000 0.409 247 Y N 1.302 121.570 120.300 -0.054 0.000 2.224 247 Y HA -0.207 4.735 4.550 0.653 0.000 0.289 247 Y C 2.503 178.326 175.900 -0.129 0.000 1.146 247 Y CA 0.772 58.808 58.100 -0.107 0.000 1.182 247 Y CB -1.127 37.282 38.460 -0.085 0.000 0.983 247 Y HN 0.266 nan 8.280 nan 0.000 0.524 248 E N 0.321 120.543 120.200 0.036 0.000 2.077 248 E HA -0.197 4.546 4.350 0.655 0.000 0.193 248 E C 2.071 178.640 176.600 -0.053 0.000 0.989 248 E CA 1.370 57.761 56.400 -0.014 0.000 0.800 248 E CB -0.174 29.515 29.700 -0.019 0.000 0.746 248 E HN 0.454 nan 8.360 nan 0.000 0.452 249 K N 0.548 120.914 120.400 -0.057 0.000 2.032 249 K HA -0.148 4.565 4.320 0.655 0.000 0.209 249 K C 2.180 178.638 176.600 -0.236 0.000 1.048 249 K CA 1.203 57.463 56.287 -0.045 0.000 0.927 249 K CB -0.186 32.359 32.500 0.075 0.000 0.712 249 K HN 0.128 nan 8.250 nan 0.000 0.441 250 I N 1.025 121.317 120.570 -0.464 0.000 2.226 250 I HA -0.235 4.328 4.170 0.655 0.000 0.245 250 I C 2.228 178.097 176.117 -0.414 0.000 1.100 250 I CA 1.142 61.944 61.300 -0.830 0.000 1.374 250 I CB -0.291 37.385 38.000 -0.540 0.000 1.057 250 I HN 0.040 nan 8.210 nan 0.000 0.413 251 V N -1.881 117.884 119.914 -0.249 0.000 3.306 251 V HA -0.058 4.455 4.120 0.655 0.000 0.264 251 V C 2.405 178.441 176.094 -0.097 0.000 1.149 251 V CA 1.137 63.334 62.300 -0.172 0.000 1.143 251 V CB -0.670 31.071 31.823 -0.137 0.000 0.767 251 V HN 0.488 nan 8.190 nan 0.000 0.476 252 S N 1.235 116.886 115.700 -0.081 0.000 2.383 252 S HA 0.067 4.930 4.470 0.655 0.000 0.229 252 S C 1.995 176.595 174.600 -0.000 0.000 1.030 252 S CA 1.648 59.829 58.200 -0.031 0.000 1.002 252 S CB -0.828 62.363 63.200 -0.014 0.000 0.829 252 S HN 1.947 nan 8.310 nan 0.000 0.467 253 G N 0.545 109.361 108.800 0.026 0.000 2.157 253 G HA2 -0.204 4.149 3.960 0.655 0.000 0.239 253 G HA3 -0.204 4.149 3.960 0.655 0.000 0.239 253 G C -0.165 174.786 174.900 0.085 0.000 0.982 253 G CA 0.219 45.361 45.100 0.070 0.000 0.650 253 G HN 0.666 nan 8.290 nan 0.000 0.527 254 K N -0.188 120.266 120.400 0.091 0.000 2.270 254 K HA 0.740 5.453 4.320 0.655 0.000 0.255 254 K C -0.720 175.929 176.600 0.082 0.000 0.936 254 K CA -0.854 55.467 56.287 0.056 0.000 0.809 254 K CB 3.158 35.668 32.500 0.017 0.000 1.131 254 K HN 0.090 nan 8.250 nan 0.000 0.427 255 V N 2.737 122.600 119.914 -0.084 0.000 2.808 255 V HA 0.420 4.933 4.120 0.655 0.000 0.308 255 V C -0.801 174.972 176.094 -0.534 0.000 1.099 255 V CA -1.030 61.070 62.300 -0.334 0.000 0.920 255 V CB 2.103 33.647 31.823 -0.465 0.000 1.014 255 V HN 0.715 nan 8.190 nan 0.000 0.425 256 R N 3.146 123.339 120.500 -0.511 0.000 2.460 256 R HA 0.695 5.428 4.340 0.655 0.000 0.303 256 R C -1.600 174.405 176.300 -0.492 0.000 0.968 256 R CA -0.455 55.382 56.100 -0.439 0.000 0.889 256 R CB 1.789 31.964 30.300 -0.209 0.000 1.123 256 R HN 0.500 nan 8.270 nan 0.000 0.455 257 F N 1.963 121.862 119.950 -0.085 0.000 2.450 257 F HA 0.385 5.305 4.527 0.653 0.000 0.332 257 F C -1.638 173.858 175.800 -0.506 0.000 1.093 257 F CA -2.910 54.893 58.000 -0.329 0.000 1.003 257 F CB 0.570 39.451 39.000 -0.198 0.000 1.151 257 F HN 0.259 nan 8.300 nan 0.000 0.474 258 P HA 0.014 nan 4.420 nan 0.000 0.266 258 P C 0.650 177.646 177.300 -0.507 0.000 1.193 258 P CA 0.144 62.821 63.100 -0.705 0.000 0.770 258 P CB 0.567 31.504 31.700 -1.270 0.000 0.836 259 S N 1.021 116.572 115.700 -0.249 0.000 2.442 259 S HA -0.233 4.630 4.470 0.655 0.000 0.236 259 S C 1.538 176.118 174.600 -0.033 0.000 1.007 259 S CA 1.172 59.318 58.200 -0.089 0.000 0.965 259 S CB -1.169 62.022 63.200 -0.014 0.000 0.773 259 S HN 0.703 nan 8.310 nan 0.000 0.504 260 H N -1.164 117.922 119.070 0.027 0.000 2.551 260 H HA 0.219 5.167 4.556 0.654 0.000 0.266 260 H C -0.312 175.133 175.328 0.195 0.000 0.977 260 H CA -0.345 55.756 56.048 0.089 0.000 1.163 260 H CB -0.457 29.352 29.762 0.078 0.000 1.381 260 H HN 0.293 nan 8.280 nan 0.000 0.581 261 F N 4.039 123.841 119.950 -0.246 0.000 2.543 261 F HA 0.049 4.970 4.527 0.657 0.000 0.375 261 F C 1.219 176.948 175.800 -0.117 0.000 1.075 261 F CA -0.847 57.036 58.000 -0.194 0.000 1.225 261 F CB 0.638 39.438 39.000 -0.334 0.000 1.099 261 F HN 0.170 nan 8.300 nan 0.000 0.561 262 S N 1.862 117.589 115.700 0.044 0.000 2.569 262 S HA 0.005 4.868 4.470 0.655 0.000 0.274 262 S C 1.291 175.869 174.600 -0.037 0.000 1.353 262 S CA -0.177 58.039 58.200 0.027 0.000 1.023 262 S CB 0.722 63.968 63.200 0.077 0.000 0.876 262 S HN 0.570 nan 8.310 nan 0.000 0.540 263 S N 1.238 116.932 115.700 -0.011 0.000 2.368 263 S HA -0.107 4.756 4.470 0.655 0.000 0.225 263 S C 1.378 175.954 174.600 -0.039 0.000 1.030 263 S CA 1.403 59.583 58.200 -0.033 0.000 0.999 263 S CB -0.645 62.553 63.200 -0.003 0.000 0.844 263 S HN 0.805 nan 8.310 nan 0.000 0.459 264 D N 1.104 121.525 120.400 0.036 0.000 2.144 264 D HA -0.045 4.988 4.640 0.655 0.000 0.199 264 D C 1.867 178.143 176.300 -0.039 0.000 0.984 264 D CA 0.497 54.584 54.000 0.146 0.000 0.834 264 D CB -0.402 40.571 40.800 0.290 0.000 0.955 264 D HN 0.207 nan 8.370 nan 0.000 0.465 265 L N 1.347 122.390 121.223 -0.301 0.000 2.005 265 L HA -0.126 4.607 4.340 0.655 0.000 0.207 265 L C 1.853 178.284 176.870 -0.731 0.000 1.072 265 L CA 1.823 56.136 54.840 -0.878 0.000 0.744 265 L CB -0.436 41.062 42.059 -0.934 0.000 0.895 265 L HN -0.159 nan 8.230 nan 0.000 0.433 266 K N -0.603 119.437 120.400 -0.600 0.000 2.152 266 K HA -0.224 4.489 4.320 0.655 0.000 0.206 266 K C 1.832 178.087 176.600 -0.576 0.000 1.048 266 K CA 1.701 57.466 56.287 -0.869 0.000 0.933 266 K CB -0.280 31.781 32.500 -0.732 0.000 0.721 266 K HN 0.464 nan 8.250 nan 0.000 0.447 267 D N 0.747 120.961 120.400 -0.310 0.000 2.103 267 D HA -0.101 4.932 4.640 0.655 0.000 0.199 267 D C 1.808 177.967 176.300 -0.234 0.000 0.978 267 D CA 0.516 54.429 54.000 -0.144 0.000 0.829 267 D CB 0.085 40.920 40.800 0.059 0.000 0.981 267 D HN 0.014 nan 8.370 nan 0.000 0.464 268 L N 0.342 121.309 121.223 -0.428 0.000 1.997 268 L HA -0.213 4.520 4.340 0.655 0.000 0.216 268 L C 2.281 178.879 176.870 -0.453 0.000 1.074 268 L CA 1.408 55.830 54.840 -0.697 0.000 0.763 268 L CB -0.391 41.148 42.059 -0.866 0.000 0.890 268 L HN 0.271 nan 8.230 nan 0.000 0.434 269 L N -0.908 120.068 121.223 -0.412 0.000 2.093 269 L HA -0.206 4.527 4.340 0.655 0.000 0.208 269 L C 2.755 179.579 176.870 -0.077 0.000 1.085 269 L CA 0.975 55.691 54.840 -0.207 0.000 0.755 269 L CB -0.503 41.507 42.059 -0.081 0.000 0.904 269 L HN 0.261 nan 8.230 nan 0.000 0.435 270 R N 0.195 120.649 120.500 -0.077 0.000 2.120 270 R HA -0.135 4.598 4.340 0.655 0.000 0.234 270 R C 1.749 177.993 176.300 -0.094 0.000 1.123 270 R CA 1.603 57.715 56.100 0.021 0.000 0.975 270 R CB -0.345 29.974 30.300 0.032 0.000 0.866 270 R HN 0.516 nan 8.270 nan 0.000 0.446 271 N N -0.164 118.367 118.700 -0.281 0.000 2.415 271 N HA 0.023 5.156 4.740 0.655 0.000 0.176 271 N C 1.515 176.891 175.510 -0.223 0.000 1.042 271 N CA 0.255 53.037 53.050 -0.446 0.000 0.902 271 N CB 0.250 37.953 38.487 -1.308 0.000 0.986 271 N HN 0.085 nan 8.380 nan 0.000 0.447 272 L N 0.259 121.393 121.223 -0.147 0.000 2.102 272 L HA 0.056 4.789 4.340 0.655 0.000 0.202 272 L C 0.801 177.649 176.870 -0.036 0.000 1.076 272 L CA 0.720 55.569 54.840 0.014 0.000 0.761 272 L CB -0.068 42.000 42.059 0.014 0.000 0.921 272 L HN 0.155 nan 8.230 nan 0.000 0.444 273 L N 1.047 122.141 121.223 -0.214 0.000 2.955 273 L HA 0.108 4.840 4.340 0.655 0.000 0.238 273 L C 0.022 176.897 176.870 0.009 0.000 1.359 273 L CA -0.292 54.222 54.840 -0.543 0.000 1.214 273 L CB -0.331 41.404 42.059 -0.540 0.000 1.600 273 L HN 0.180 nan 8.230 nan 0.000 0.442 274 Q N -0.005 119.946 119.800 0.252 0.000 2.331 274 Q HA 0.159 4.892 4.340 0.655 0.000 0.257 274 Q C 0.620 176.882 176.000 0.438 0.000 0.957 274 Q CA -0.062 55.915 55.803 0.290 0.000 0.923 274 Q CB 1.761 30.608 28.738 0.182 0.000 1.212 274 Q HN 0.175 nan 8.270 nan 0.000 0.443 275 V N 2.705 122.835 119.914 0.361 0.000 2.594 275 V HA -0.135 4.378 4.120 0.655 0.000 0.253 275 V C 0.562 176.714 176.094 0.096 0.000 1.069 275 V CA 1.730 64.135 62.300 0.177 0.000 1.082 275 V CB -0.410 31.463 31.823 0.083 0.000 0.680 275 V HN 0.772 nan 8.190 nan 0.000 0.469 276 D N 0.583 121.053 120.400 0.118 0.000 2.393 276 D HA 0.104 5.137 4.640 0.655 0.000 0.232 276 D C 1.110 177.474 176.300 0.106 0.000 1.192 276 D CA -0.193 53.859 54.000 0.087 0.000 0.882 276 D CB 0.796 41.644 40.800 0.081 0.000 1.038 276 D HN -0.095 nan 8.370 nan 0.000 0.499 277 L N 3.221 124.495 121.223 0.084 0.000 2.137 277 L HA -0.180 4.553 4.340 0.655 0.000 0.213 277 L C 2.058 178.985 176.870 0.096 0.000 1.085 277 L CA 1.408 56.305 54.840 0.095 0.000 0.760 277 L CB -1.454 40.641 42.059 0.059 0.000 0.893 277 L HN 0.457 nan 8.230 nan 0.000 0.434 278 T N -0.518 114.082 114.554 0.078 0.000 2.881 278 T HA -0.135 4.607 4.350 0.655 0.000 0.270 278 T C 1.701 176.460 174.700 0.098 0.000 1.068 278 T CA 1.063 63.206 62.100 0.073 0.000 1.131 278 T CB 0.057 68.960 68.868 0.058 0.000 0.871 278 T HN 0.322 nan 8.240 nan 0.000 0.479 279 K N 0.420 120.894 120.400 0.123 0.000 2.374 279 K HA 0.203 4.915 4.320 0.655 0.000 0.202 279 K C 0.707 177.437 176.600 0.217 0.000 1.040 279 K CA -0.216 56.165 56.287 0.156 0.000 1.085 279 K CB 0.770 33.345 32.500 0.125 0.000 0.873 279 K HN 0.168 nan 8.250 nan 0.000 0.539 280 R N 1.387 122.017 120.500 0.216 0.000 2.316 280 R HA 0.093 4.825 4.340 0.655 0.000 0.314 280 R C -0.552 175.951 176.300 0.339 0.000 1.069 280 R CA -0.357 55.903 56.100 0.267 0.000 0.959 280 R CB 0.225 30.693 30.300 0.279 0.000 0.987 280 R HN -0.267 nan 8.270 nan 0.000 0.446 281 F N 2.643 122.620 119.950 0.044 0.000 2.602 281 F HA 0.124 5.042 4.527 0.652 0.000 0.367 281 F C 1.793 177.475 175.800 -0.197 0.000 1.126 281 F CA 1.341 59.309 58.000 -0.054 0.000 1.321 281 F CB 0.837 39.810 39.000 -0.045 0.000 1.094 281 F HN 0.889 nan 8.300 nan 0.000 0.594 282 G N 2.486 111.088 108.800 -0.331 0.000 2.284 282 G HA2 -0.384 3.969 3.960 0.655 0.000 0.247 282 G HA3 -0.384 3.969 3.960 0.655 0.000 0.247 282 G C 0.971 175.760 174.900 -0.185 0.000 1.012 282 G CA 0.531 45.178 45.100 -0.755 0.000 0.618 282 G HN 0.648 nan 8.290 nan 0.000 0.521 283 N N -0.073 118.628 118.700 0.002 0.000 2.177 283 N HA 0.375 5.508 4.740 0.655 0.000 0.218 283 N C 1.021 176.551 175.510 0.033 0.000 1.182 283 N CA -0.087 53.010 53.050 0.077 0.000 0.882 283 N CB 0.101 38.676 38.487 0.146 0.000 1.052 283 N HN 0.514 nan 8.380 nan 0.000 0.519 284 L N 0.629 121.844 121.223 -0.014 0.000 2.543 284 L HA 0.236 4.968 4.340 0.655 0.000 0.231 284 L C 1.932 178.773 176.870 -0.048 0.000 1.194 284 L CA -0.619 54.207 54.840 -0.024 0.000 0.823 284 L CB 0.276 42.304 42.059 -0.053 0.000 1.374 284 L HN 0.081 nan 8.230 nan 0.000 0.507 285 K N 0.196 120.570 120.400 -0.043 0.000 2.211 285 K HA -0.177 4.536 4.320 0.655 0.000 0.203 285 K C 1.000 177.561 176.600 -0.064 0.000 1.050 285 K CA 1.683 57.945 56.287 -0.042 0.000 0.945 285 K CB -0.511 31.972 32.500 -0.030 0.000 0.732 285 K HN 0.490 nan 8.250 nan 0.000 0.451 286 N N 0.528 119.168 118.700 -0.100 0.000 2.467 286 N HA 0.060 5.193 4.740 0.655 0.000 0.184 286 N C 0.707 176.126 175.510 -0.153 0.000 1.106 286 N CA 0.944 53.918 53.050 -0.125 0.000 0.892 286 N CB 0.503 38.895 38.487 -0.157 0.000 0.969 286 N HN 0.529 nan 8.380 nan 0.000 0.454 287 G N -0.055 108.653 108.800 -0.154 0.000 2.550 287 G HA2 -0.362 3.991 3.960 0.655 0.000 0.277 287 G HA3 -0.362 3.991 3.960 0.655 0.000 0.277 287 G C 0.854 175.586 174.900 -0.281 0.000 1.190 287 G CA 0.148 45.156 45.100 -0.153 0.000 0.971 287 G HN 0.286 nan 8.290 nan 0.000 0.559 288 V N 1.634 121.396 119.914 -0.253 0.000 2.759 288 V HA -0.084 4.429 4.120 0.655 0.000 0.256 288 V C 2.466 178.338 176.094 -0.371 0.000 1.080 288 V CA 2.766 64.832 62.300 -0.390 0.000 1.101 288 V CB -0.621 31.084 31.823 -0.196 0.000 0.698 288 V HN 0.618 nan 8.190 nan 0.000 0.477 289 N N 0.490 119.019 118.700 -0.284 0.000 2.396 289 N HA -0.105 5.028 4.740 0.655 0.000 0.180 289 N C 1.338 176.707 175.510 -0.234 0.000 1.028 289 N CA 1.349 54.249 53.050 -0.250 0.000 0.893 289 N CB -0.307 38.071 38.487 -0.182 0.000 0.967 289 N HN 0.543 nan 8.380 nan 0.000 0.440 290 D N 0.699 120.894 120.400 -0.341 0.000 2.263 290 D HA -0.058 4.975 4.640 0.655 0.000 0.208 290 D C 1.926 178.064 176.300 -0.270 0.000 0.971 290 D CA 0.524 54.224 54.000 -0.499 0.000 0.867 290 D CB 0.147 40.316 40.800 -1.053 0.000 0.929 290 D HN 0.375 nan 8.370 nan 0.000 0.492 291 I N 0.477 120.940 120.570 -0.178 0.000 2.385 291 I HA -0.118 4.445 4.170 0.655 0.000 0.244 291 I C 2.201 178.408 176.117 0.150 0.000 1.089 291 I CA 0.500 61.852 61.300 0.086 0.000 1.410 291 I CB 0.016 37.941 38.000 -0.125 0.000 1.117 291 I HN -0.186 nan 8.210 nan 0.000 0.429 292 K N 0.843 121.147 120.400 -0.160 0.000 2.280 292 K HA -0.107 4.606 4.320 0.655 0.000 0.202 292 K C 1.093 177.835 176.600 0.238 0.000 1.047 292 K CA 0.997 57.164 56.287 -0.200 0.000 0.942 292 K CB -0.178 31.849 32.500 -0.790 0.000 0.739 292 K HN 0.314 nan 8.250 nan 0.000 0.457 293 N N -0.010 118.795 118.700 0.174 0.000 2.236 293 N HA -0.061 5.072 4.740 0.655 0.000 0.196 293 N C 0.149 175.826 175.510 0.278 0.000 1.114 293 N CA 0.122 53.291 53.050 0.199 0.000 0.859 293 N CB 0.110 38.638 38.487 0.068 0.000 0.982 293 N HN 0.236 nan 8.380 nan 0.000 0.493 294 H N 1.806 121.073 119.070 0.328 0.000 2.790 294 H HA 0.048 4.997 4.556 0.656 0.000 0.358 294 H C 0.738 176.265 175.328 0.333 0.000 1.103 294 H CA 0.770 57.036 56.048 0.362 0.000 1.426 294 H CB 1.199 31.251 29.762 0.483 0.000 1.424 294 H HN -0.095 nan 8.280 nan 0.000 0.599 295 K N 3.047 123.412 120.400 -0.058 0.000 2.113 295 K HA -0.216 4.497 4.320 0.655 0.000 0.208 295 K C 1.943 178.699 176.600 0.261 0.000 1.047 295 K CA 1.762 58.090 56.287 0.067 0.000 0.928 295 K CB -0.175 32.275 32.500 -0.084 0.000 0.716 295 K HN 0.601 nan 8.250 nan 0.000 0.446 296 W N 0.269 121.759 121.300 0.317 0.000 2.350 296 W HA -0.149 4.899 4.660 0.647 0.000 0.289 296 W C 0.827 177.248 176.519 -0.163 0.000 1.215 296 W CA 1.320 58.656 57.345 -0.015 0.000 1.236 296 W CB -0.054 29.271 29.460 -0.225 0.000 1.130 296 W HN -0.031 nan 8.180 nan 0.000 0.541 297 F N -0.207 119.884 119.950 0.236 0.000 2.693 297 F HA 0.277 5.196 4.527 0.652 0.000 0.303 297 F C 2.113 177.892 175.800 -0.035 0.000 1.097 297 F CA 0.430 58.449 58.000 0.031 0.000 1.330 297 F CB -1.024 38.162 39.000 0.310 0.000 1.067 297 F HN -0.086 nan 8.300 nan 0.000 0.565 298 A N 0.191 123.083 122.820 0.120 0.000 1.948 298 A HA -0.272 4.441 4.320 0.655 0.000 0.220 298 A C 2.327 179.905 177.584 -0.010 0.000 1.177 298 A CA 2.517 54.596 52.037 0.069 0.000 0.636 298 A CB -1.275 17.745 19.000 0.033 0.000 0.815 298 A HN 0.398 nan 8.150 nan 0.000 0.449 299 T N -3.266 111.233 114.554 -0.092 0.000 3.088 299 T HA 0.075 4.818 4.350 0.655 0.000 0.259 299 T C 0.708 175.308 174.700 -0.167 0.000 1.122 299 T CA 0.893 62.916 62.100 -0.128 0.000 1.095 299 T CB -0.673 68.093 68.868 -0.170 0.000 0.930 299 T HN 0.260 nan 8.240 nan 0.000 0.508 300 T N 3.679 118.101 114.554 -0.219 0.000 2.799 300 T HA 0.165 4.908 4.350 0.655 0.000 0.296 300 T C -0.375 174.059 174.700 -0.443 0.000 0.947 300 T CA -0.359 61.487 62.100 -0.423 0.000 1.141 300 T CB 0.712 69.131 68.868 -0.748 0.000 0.891 300 T HN 0.231 nan 8.240 nan 0.000 0.533 301 D N 2.446 122.663 120.400 -0.304 0.000 2.456 301 D HA 0.108 5.141 4.640 0.655 0.000 0.219 301 D C 0.280 176.505 176.300 -0.125 0.000 1.126 301 D CA -0.650 53.262 54.000 -0.147 0.000 0.890 301 D CB 0.418 41.188 40.800 -0.051 0.000 1.025 301 D HN 0.613 nan 8.370 nan 0.000 0.511 302 W N 2.862 124.184 121.300 0.036 0.000 2.342 302 W HA -0.128 4.913 4.660 0.635 0.000 0.297 302 W C 1.986 178.550 176.519 0.074 0.000 1.213 302 W CA 0.013 57.384 57.345 0.043 0.000 1.251 302 W CB -0.162 29.302 29.460 0.007 0.000 1.136 302 W HN 0.450 nan 8.180 nan 0.000 0.526 303 I N 0.282 120.995 120.570 0.240 0.000 2.353 303 I HA -0.189 4.374 4.170 0.655 0.000 0.248 303 I C 2.569 178.785 176.117 0.166 0.000 1.119 303 I CA 1.585 62.981 61.300 0.160 0.000 1.417 303 I CB -1.275 36.770 38.000 0.075 0.000 1.078 303 I HN -0.048 nan 8.210 nan 0.000 0.421 304 A N 0.869 123.758 122.820 0.116 0.000 1.902 304 A HA -0.156 4.557 4.320 0.655 0.000 0.217 304 A C 2.295 179.970 177.584 0.152 0.000 1.181 304 A CA 1.413 53.508 52.037 0.097 0.000 0.623 304 A CB -0.674 18.359 19.000 0.055 0.000 0.818 304 A HN 0.284 nan 8.150 nan 0.000 0.443 305 I N -1.504 119.172 120.570 0.177 0.000 2.113 305 I HA -0.244 4.319 4.170 0.655 0.000 0.238 305 I C 2.415 178.762 176.117 0.384 0.000 1.070 305 I CA 1.821 63.281 61.300 0.267 0.000 1.332 305 I CB -1.612 36.467 38.000 0.132 0.000 1.044 305 I HN 0.589 nan 8.210 nan 0.000 0.402 306 Y N 1.991 122.426 120.300 0.226 0.000 2.151 306 Y HA -0.285 4.672 4.550 0.679 0.000 0.284 306 Y C 2.634 178.453 175.900 -0.134 0.000 1.166 306 Y CA 1.900 60.032 58.100 0.054 0.000 1.163 306 Y CB -0.314 38.108 38.460 -0.063 0.000 0.974 306 Y HN 0.280 nan 8.280 nan 0.000 0.511 307 Q N 0.713 120.513 119.800 -0.001 0.000 2.472 307 Q HA -0.090 4.643 4.340 0.655 0.000 0.208 307 Q C 0.362 176.230 176.000 -0.219 0.000 0.958 307 Q CA 0.847 56.572 55.803 -0.130 0.000 0.932 307 Q CB -0.039 28.707 28.738 0.013 0.000 1.007 307 Q HN 0.531 nan 8.270 nan 0.000 0.508 308 R N 0.543 120.928 120.500 -0.192 0.000 3.422 308 R HA -0.233 4.500 4.340 0.655 0.000 0.267 308 R C -0.054 176.151 176.300 -0.159 0.000 1.074 308 R CA 1.431 57.268 56.100 -0.439 0.000 0.718 308 R CB -2.053 27.678 30.300 -0.948 0.000 1.157 308 R HN 0.372 nan 8.270 nan 0.000 0.440 309 K N -0.569 119.849 120.400 0.030 0.000 2.354 309 K HA 0.194 4.907 4.320 0.655 0.000 0.194 309 K C 0.643 177.308 176.600 0.108 0.000 1.045 309 K CA 0.162 56.476 56.287 0.045 0.000 1.026 309 K CB 0.599 33.106 32.500 0.011 0.000 0.866 309 K HN 0.082 nan 8.250 nan 0.000 0.530 310 V N 3.049 123.090 119.914 0.212 0.000 2.763 310 V HA -0.036 4.477 4.120 0.655 0.000 0.306 310 V C 0.416 176.587 176.094 0.128 0.000 1.059 310 V CA -0.083 62.315 62.300 0.162 0.000 1.138 310 V CB 0.899 32.849 31.823 0.211 0.000 0.940 310 V HN 0.307 nan 8.190 nan 0.000 0.489 311 E N 2.834 122.991 120.200 -0.071 0.000 2.259 311 E HA 0.451 5.193 4.350 0.655 0.000 0.281 311 E C 0.091 176.405 176.600 -0.476 0.000 1.037 311 E CA -0.516 55.778 56.400 -0.176 0.000 0.854 311 E CB 1.035 30.628 29.700 -0.177 0.000 1.051 311 E HN 0.867 nan 8.360 nan 0.000 0.409 312 A N 5.805 128.292 122.820 -0.556 0.000 2.462 312 A HA 0.187 4.900 4.320 0.655 0.000 0.243 312 A C -1.493 175.565 177.584 -0.876 0.000 1.076 312 A CA -1.055 50.329 52.037 -1.088 0.000 0.773 312 A CB 0.152 18.768 19.000 -0.639 0.000 1.010 312 A HN 0.649 nan 8.150 nan 0.000 0.493 313 P HA 0.048 nan 4.420 nan 0.000 0.237 313 P C -0.362 176.604 177.300 -0.558 0.000 1.178 313 P CA 0.913 63.532 63.100 -0.803 0.000 0.766 313 P CB -0.117 30.964 31.700 -1.031 0.000 0.876 314 F N -0.054 119.500 119.950 -0.660 0.000 2.670 314 F HA 0.458 5.375 4.527 0.650 0.000 0.332 314 F C -1.958 173.676 175.800 -0.277 0.000 1.179 314 F CA -1.380 56.374 58.000 -0.410 0.000 1.076 314 F CB 0.629 39.389 39.000 -0.399 0.000 1.322 314 F HN -0.366 nan 8.300 nan 0.000 0.515 315 I N 7.705 127.778 120.570 -0.828 0.000 2.441 315 I HA 0.495 5.058 4.170 0.655 0.000 0.295 315 I C -2.118 173.417 176.117 -0.970 0.000 0.994 315 I CA -2.078 58.775 61.300 -0.745 0.000 1.144 315 I CB 2.264 40.041 38.000 -0.372 0.000 1.314 315 I HN 0.439 nan 8.210 nan 0.000 0.445 316 P HA 0.244 nan 4.420 nan 0.000 0.279 316 P C -1.255 175.979 177.300 -0.109 0.000 1.252 316 P CA -0.762 62.062 63.100 -0.461 0.000 0.811 316 P CB 0.758 32.318 31.700 -0.234 0.000 1.035 317 K N 1.483 121.926 120.400 0.072 0.000 2.339 317 K HA 0.357 5.070 4.320 0.655 0.000 0.286 317 K C -0.140 176.603 176.600 0.239 0.000 1.050 317 K CA 0.135 56.517 56.287 0.158 0.000 0.956 317 K CB -0.743 31.854 32.500 0.162 0.000 0.990 317 K HN 0.431 nan 8.250 nan 0.000 0.475 318 F N 0.387 120.347 119.950 0.018 0.000 2.579 318 F HA 0.576 5.498 4.527 0.658 0.000 0.324 318 F C -0.214 175.607 175.800 0.035 0.000 1.058 318 F CA -1.231 56.789 58.000 0.033 0.000 0.944 318 F CB 1.665 40.674 39.000 0.016 0.000 1.245 318 F HN 0.394 nan 8.300 nan 0.000 0.477 319 K N 1.912 121.985 120.400 -0.546 0.000 2.619 319 K HA 0.601 5.314 4.320 0.655 0.000 0.201 319 K C -0.366 175.825 176.600 -0.682 0.000 1.090 319 K CA -0.043 55.842 56.287 -0.670 0.000 1.063 319 K CB 1.034 33.385 32.500 -0.249 0.000 0.810 319 K HN 1.185 nan 8.250 nan 0.000 0.506 320 G N 1.440 109.730 108.800 -0.851 0.000 2.369 320 G HA2 0.006 4.359 3.960 0.655 0.000 0.307 320 G HA3 0.006 4.359 3.960 0.655 0.000 0.307 320 G C -3.246 171.698 174.900 0.074 0.000 1.327 320 G CA -1.188 43.744 45.100 -0.281 0.000 0.963 320 G HN -0.128 nan 8.290 nan 0.000 0.590 321 P HA 0.490 nan 4.420 nan 0.000 0.281 321 P C 0.924 178.142 177.300 -0.137 0.000 1.249 321 P CA 1.198 64.348 63.100 0.082 0.000 0.810 321 P CB 1.195 32.979 31.700 0.140 0.000 1.008 322 G N 0.880 109.457 108.800 -0.373 0.000 2.168 322 G HA2 -0.253 4.100 3.960 0.655 0.000 0.257 322 G HA3 -0.253 4.100 3.960 0.655 0.000 0.257 322 G C 0.044 174.887 174.900 -0.096 0.000 0.997 322 G CA 0.339 45.092 45.100 -0.578 0.000 0.708 322 G HN 0.743 nan 8.290 nan 0.000 0.520 323 D N -0.022 120.426 120.400 0.080 0.000 2.382 323 D HA 0.507 5.540 4.640 0.655 0.000 0.245 323 D C 1.607 178.072 176.300 0.276 0.000 1.120 323 D CA 0.855 54.937 54.000 0.136 0.000 0.890 323 D CB 0.707 41.583 40.800 0.126 0.000 1.201 323 D HN 0.332 nan 8.370 nan 0.000 0.433 324 T N -1.175 113.528 114.554 0.248 0.000 3.170 324 T HA 0.068 4.811 4.350 0.655 0.000 0.288 324 T C 1.467 176.387 174.700 0.367 0.000 0.992 324 T CA 0.216 62.540 62.100 0.373 0.000 0.909 324 T CB -0.405 68.597 68.868 0.224 0.000 1.133 324 T HN 0.271 nan 8.240 nan 0.000 0.530 325 S N 2.093 117.942 115.700 0.249 0.000 2.469 325 S HA -0.079 4.784 4.470 0.655 0.000 0.238 325 S C 1.551 176.253 174.600 0.170 0.000 0.998 325 S CA 0.474 58.782 58.200 0.180 0.000 0.957 325 S CB -0.631 62.643 63.200 0.124 0.000 0.764 325 S HN 0.475 nan 8.310 nan 0.000 0.514 326 N N 0.506 119.321 118.700 0.193 0.000 2.398 326 N HA 0.260 5.393 4.740 0.655 0.000 0.188 326 N C -0.899 174.490 175.510 -0.202 0.000 1.122 326 N CA 0.281 53.338 53.050 0.010 0.000 0.866 326 N CB -0.028 38.462 38.487 0.006 0.000 0.970 326 N HN 0.426 nan 8.380 nan 0.000 0.462 327 F N 0.625 120.672 119.950 0.162 0.000 2.492 327 F HA 0.285 5.199 4.527 0.644 0.000 0.327 327 F C 0.930 176.815 175.800 0.141 0.000 1.079 327 F CA -1.107 57.004 58.000 0.186 0.000 0.967 327 F CB 1.145 40.291 39.000 0.243 0.000 1.169 327 F HN -0.244 nan 8.300 nan 0.000 0.472 328 D N 1.007 121.590 120.400 0.304 0.000 2.363 328 D HA 0.058 5.091 4.640 0.655 0.000 0.240 328 D C -0.718 175.622 176.300 0.067 0.000 1.236 328 D CA 0.282 54.333 54.000 0.084 0.000 0.927 328 D CB 0.634 41.371 40.800 -0.105 0.000 1.150 328 D HN 0.378 nan 8.370 nan 0.000 0.458 329 D N 0.237 120.584 120.400 -0.088 0.000 2.198 329 D HA 0.267 5.300 4.640 0.655 0.000 0.245 329 D C -0.501 175.678 176.300 -0.202 0.000 1.079 329 D CA -0.025 53.959 54.000 -0.028 0.000 0.854 329 D CB 0.727 41.527 40.800 0.000 0.000 1.148 329 D HN 0.215 nan 8.370 nan 0.000 0.456 330 Y N 0.000 120.341 120.300 0.068 0.000 2.524 330 Y HA 0.166 5.108 4.550 0.654 0.000 0.344 330 Y C 0.832 176.757 175.900 0.042 0.000 1.012 330 Y CA -0.988 57.145 58.100 0.055 0.000 1.068 330 Y CB 1.381 39.873 38.460 0.054 0.000 1.249 330 Y HN 0.221 nan 8.280 nan 0.000 0.468 331 E N 2.322 122.635 120.200 0.188 0.000 2.415 331 E HA -0.014 4.729 4.350 0.655 0.000 0.263 331 E C -0.834 175.833 176.600 0.113 0.000 0.995 331 E CA -0.176 56.295 56.400 0.117 0.000 0.915 331 E CB 0.584 30.337 29.700 0.089 0.000 0.951 331 E HN 0.478 nan 8.360 nan 0.000 0.449 332 E N 3.955 124.204 120.200 0.083 0.000 2.194 332 E HA 0.163 4.906 4.350 0.655 0.000 0.284 332 E C -0.627 176.002 176.600 0.048 0.000 1.035 332 E CA 0.050 56.489 56.400 0.065 0.000 0.836 332 E CB 1.103 30.838 29.700 0.058 0.000 1.070 332 E HN 0.467 nan 8.360 nan 0.000 0.401 333 E N 1.680 121.903 120.200 0.038 0.000 2.244 333 E HA 0.158 4.901 4.350 0.655 0.000 0.266 333 E C -0.166 176.449 176.600 0.026 0.000 0.914 333 E CA -0.799 55.618 56.400 0.028 0.000 0.794 333 E CB 1.637 31.349 29.700 0.019 0.000 1.210 333 E HN 0.436 nan 8.360 nan 0.000 0.414 334 E N 2.002 122.217 120.200 0.024 0.000 2.422 334 E HA 0.056 4.799 4.350 0.655 0.000 0.260 334 E C -0.446 176.172 176.600 0.029 0.000 1.108 334 E CA 0.019 56.436 56.400 0.028 0.000 0.943 334 E CB 0.572 30.287 29.700 0.025 0.000 0.961 334 E HN 0.374 nan 8.360 nan 0.000 0.443 335 I N 2.201 122.797 120.570 0.044 0.000 2.310 335 I HA 0.209 4.772 4.170 0.655 0.000 0.287 335 I C 0.485 176.637 176.117 0.058 0.000 1.073 335 I CA -0.480 60.856 61.300 0.060 0.000 1.216 335 I CB 0.548 38.612 38.000 0.106 0.000 1.415 335 I HN 0.432 nan 8.210 nan 0.000 0.480 336 R N 5.228 125.749 120.500 0.036 0.000 2.357 336 R HA 0.649 5.382 4.340 0.655 0.000 0.296 336 R C -0.848 175.475 176.300 0.039 0.000 1.052 336 R CA -0.291 55.828 56.100 0.032 0.000 0.988 336 R CB 1.254 31.563 30.300 0.015 0.000 1.025 336 R HN 0.388 nan 8.270 nan 0.000 0.469 340 N N 3.600 122.312 118.700 0.020 0.000 2.372 340 N HA 0.286 5.419 4.740 0.655 0.000 0.291 340 N C -0.891 174.632 175.510 0.021 0.000 1.024 340 N CA -0.299 52.763 53.050 0.020 0.000 0.873 340 N CB 2.316 40.812 38.487 0.015 0.000 1.206 340 N HN 0.317 nan 8.380 nan 0.000 0.486 341 E N 1.857 122.072 120.200 0.026 0.000 2.376 341 E HA -0.002 4.741 4.350 0.655 0.000 0.266 341 E C -0.667 175.949 176.600 0.027 0.000 1.009 341 E CA -0.043 56.375 56.400 0.029 0.000 0.902 341 E CB 0.483 30.205 29.700 0.037 0.000 0.972 341 E HN 0.153 nan 8.360 nan 0.000 0.439 342 K N 2.931 123.345 120.400 0.024 0.000 2.164 342 K HA 0.239 4.952 4.320 0.655 0.000 0.258 342 K C -0.137 176.504 176.600 0.068 0.000 0.951 342 K CA -0.670 55.636 56.287 0.031 0.000 0.844 342 K CB 1.373 33.880 32.500 0.011 0.000 1.099 342 K HN 0.754 nan 8.250 nan 0.000 0.435 343 C N 1.868 121.218 119.300 0.084 0.000 4.268 343 C HA -0.142 4.711 4.460 0.655 0.000 0.299 343 C C 1.951 177.044 174.990 0.173 0.000 1.429 343 C CA 0.678 59.781 59.018 0.142 0.000 2.018 343 C CB -2.401 25.513 27.740 0.291 0.000 1.277 343 C HN 1.077 nan 8.230 nan 0.000 0.767 344 G N 0.730 109.591 108.800 0.101 0.000 2.459 344 G HA2 -0.230 4.123 3.960 0.655 0.000 0.217 344 G HA3 -0.230 4.123 3.960 0.655 0.000 0.217 344 G C 1.576 176.520 174.900 0.073 0.000 1.183 344 G CA 1.317 46.474 45.100 0.095 0.000 0.776 344 G HN 0.605 nan 8.290 nan 0.000 0.552 345 K N 0.629 121.044 120.400 0.025 0.000 2.063 345 K HA -0.076 4.637 4.320 0.655 0.000 0.208 345 K C 2.434 178.990 176.600 -0.074 0.000 1.048 345 K CA 1.395 57.674 56.287 -0.013 0.000 0.928 345 K CB -0.422 32.063 32.500 -0.025 0.000 0.713 345 K HN 0.327 nan 8.250 nan 0.000 0.442 346 E N -0.306 119.801 120.200 -0.154 0.000 2.118 346 E HA -0.134 4.609 4.350 0.655 0.000 0.195 346 E C 0.877 177.115 176.600 -0.603 0.000 0.992 346 E CA 1.197 57.331 56.400 -0.442 0.000 0.804 346 E CB -0.108 29.185 29.700 -0.679 0.000 0.741 346 E HN 0.240 nan 8.360 nan 0.000 0.458 347 F N -0.899 119.057 119.950 0.011 0.000 2.735 347 F HA 0.304 5.224 4.527 0.654 0.000 0.304 347 F C 1.739 177.585 175.800 0.078 0.000 1.119 347 F CA -0.289 57.733 58.000 0.038 0.000 1.280 347 F CB 0.203 39.177 39.000 -0.044 0.000 0.994 347 F HN -0.131 nan 8.300 nan 0.000 0.520 348 S N 1.236 117.018 115.700 0.136 0.000 2.372 348 S HA -0.282 4.581 4.470 0.655 0.000 0.227 348 S C 2.166 176.845 174.600 0.131 0.000 1.044 348 S CA 2.402 60.670 58.200 0.113 0.000 1.050 348 S CB -0.206 63.023 63.200 0.049 0.000 0.901 348 S HN 0.691 nan 8.310 nan 0.000 0.447 349 E N -0.867 119.403 120.200 0.116 0.000 2.427 349 E HA 0.012 4.754 4.350 0.655 0.000 0.196 349 E C 0.793 177.467 176.600 0.122 0.000 1.028 349 E CA -0.083 56.366 56.400 0.082 0.000 0.864 349 E CB -0.282 29.428 29.700 0.017 0.000 0.813 349 E HN 0.555 nan 8.360 nan 0.000 0.514 350 F N 0.000 119.998 119.950 0.080 0.000 2.286 350 F HA 0.000 4.920 4.527 0.654 0.000 0.279 350 F CA 0.000 58.046 58.000 0.077 0.000 1.383 350 F CB 0.000 39.071 39.000 0.118 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574