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 3iwk_1_F DATA FIRST_RESID 7 DATA SEQUENCE SRQLFIDGEW RVPILNKRIP NINPSTENII GDIPAATKED VDLAVDAAKR DATA SEQUENCE AISRKNGRDW SAASGSLRAR YLRAIAAKIK EKKDELGKLE SIDCGKPLEE DATA SEQUENCE ALADLDDVVA CFEYYAGLAE ELDSKQKAPI SLPMDTFKSY ILKEPIGVVA DATA SEQUENCE LITPWNYPFL MATWKIAPAL AAGCAAILKP SELASVTCLE LGEICKEVGL DATA SEQUENCE PRGVLNIVTG LGHEAGASLA SHPDVDKISF TGSSATGSKI MTTAAQLVKP DATA SEQUENCE VSLELGGKSP IVVFEDVDLD KVAEWTVFGC FFTNGQICSA TSRLIVHESI DATA SEQUENCE AVEFVDKLVK WAENIKISDP LEEGCRLGPI VSEAQYKKVL NCISSAKSEG DATA SEQUENCE ATILTGGRRP EHLKKGYFVE PTIITDVTTS MQIWREEVFG PVLAVKTFST DATA SEQUENCE EEEAINLAND THYGLGSAVM SNDLERCERL SKALQAGIVW INCAQPSFIQ DATA SEQUENCE APWGGIKRSG FGRELGEWGL ENYLSVKQVT RYTSDEPWGW YQPPS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.458 174.600 -0.237 0.000 1.055 7 S CA 0.000 58.109 58.200 -0.151 0.000 1.107 7 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 8 R N 1.684 122.024 120.500 -0.266 0.000 2.543 8 R HA 0.710 5.044 4.340 -0.011 0.000 0.268 8 R C 0.536 176.725 176.300 -0.185 0.000 1.067 8 R CA -0.495 55.349 56.100 -0.428 0.000 1.142 8 R CB 0.314 30.360 30.300 -0.423 0.000 1.110 8 R HN 0.751 nan 8.270 nan 0.000 0.549 9 Q N 0.420 120.173 119.800 -0.077 0.000 2.633 9 Q HA 0.444 4.778 4.340 -0.011 0.000 0.208 9 Q C -0.128 176.117 176.000 0.408 0.000 1.010 9 Q CA -0.881 55.035 55.803 0.189 0.000 0.982 9 Q CB 0.413 29.288 28.738 0.228 0.000 1.334 9 Q HN 0.381 nan 8.270 nan 0.000 0.508 10 L N 0.651 122.062 121.223 0.314 0.000 2.439 10 L HA 0.217 4.551 4.340 -0.011 0.000 0.269 10 L C -0.071 176.991 176.870 0.321 0.000 1.179 10 L CA -0.204 54.800 54.840 0.274 0.000 0.828 10 L CB 0.021 42.160 42.059 0.133 0.000 1.106 10 L HN 0.364 nan 8.230 nan 0.000 0.467 11 F N 4.307 124.255 119.950 -0.004 0.000 2.308 11 F HA 0.552 5.074 4.527 -0.008 0.000 0.370 11 F C -0.395 175.285 175.800 -0.199 0.000 1.100 11 F CA -0.500 57.325 58.000 -0.291 0.000 1.108 11 F CB 0.330 39.039 39.000 -0.485 0.000 1.293 11 F HN 0.146 nan 8.300 nan 0.000 0.478 12 I N 5.203 125.474 120.570 -0.499 0.000 2.466 12 I HA 0.230 4.394 4.170 -0.011 0.000 0.289 12 I C -0.307 175.498 176.117 -0.520 0.000 1.026 12 I CA -0.820 60.236 61.300 -0.407 0.000 1.078 12 I CB 1.730 39.611 38.000 -0.198 0.000 1.249 12 I HN 0.388 nan 8.210 nan 0.000 0.429 13 D N 4.941 125.052 120.400 -0.481 0.000 2.837 13 D HA -0.184 4.450 4.640 -0.011 0.000 0.230 13 D C 1.036 177.037 176.300 -0.498 0.000 1.152 13 D CA 1.752 55.515 54.000 -0.395 0.000 0.736 13 D CB -0.759 39.889 40.800 -0.253 0.000 1.084 13 D HN 1.149 nan 8.370 nan 0.000 0.429 14 G N -1.071 107.207 108.800 -0.869 0.000 2.148 14 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.254 14 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.254 14 G C -0.047 174.441 174.900 -0.687 0.000 0.981 14 G CA 0.600 45.210 45.100 -0.817 0.000 0.670 14 G HN 0.444 nan 8.290 nan 0.000 0.528 15 E N -1.206 118.530 120.200 -0.774 0.000 2.317 15 E HA 0.481 4.824 4.350 -0.011 0.000 0.270 15 E C -0.513 175.867 176.600 -0.367 0.000 0.885 15 E CA -1.067 55.092 56.400 -0.403 0.000 0.760 15 E CB 0.848 30.431 29.700 -0.195 0.000 1.227 15 E HN 0.289 nan 8.360 nan 0.000 0.434 16 W N 1.454 122.794 121.300 0.068 0.000 2.304 16 W HA 0.323 4.976 4.660 -0.011 0.000 0.313 16 W C 0.753 177.285 176.519 0.022 0.000 1.323 16 W CA -0.234 57.166 57.345 0.092 0.000 1.223 16 W CB 0.637 30.155 29.460 0.097 0.000 1.237 16 W HN 0.089 nan 8.180 nan 0.000 0.535 17 R N 1.955 122.614 120.500 0.266 0.000 2.533 17 R HA 0.398 4.731 4.340 -0.011 0.000 0.288 17 R C -1.224 175.150 176.300 0.123 0.000 1.039 17 R CA -0.662 55.517 56.100 0.131 0.000 0.909 17 R CB 1.430 31.753 30.300 0.039 0.000 1.195 17 R HN 0.313 nan 8.270 nan 0.000 0.438 18 V N 6.209 126.176 119.914 0.088 0.000 2.655 18 V HA 0.154 4.268 4.120 -0.011 0.000 0.300 18 V C -1.783 174.340 176.094 0.047 0.000 1.044 18 V CA -0.998 61.340 62.300 0.063 0.000 1.095 18 V CB 0.682 32.530 31.823 0.042 0.000 0.952 18 V HN 0.736 nan 8.190 nan 0.000 0.485 19 P HA 0.028 nan 4.420 nan 0.000 0.265 19 P C 1.078 178.392 177.300 0.023 0.000 1.187 19 P CA -0.052 63.067 63.100 0.031 0.000 0.766 19 P CB 0.381 32.097 31.700 0.028 0.000 0.820 20 I N 2.138 122.719 120.570 0.018 0.000 2.194 20 I HA -0.203 3.960 4.170 -0.011 0.000 0.246 20 I C 1.777 177.903 176.117 0.014 0.000 1.093 20 I CA 1.932 63.241 61.300 0.015 0.000 1.355 20 I CB -0.947 37.060 38.000 0.013 0.000 1.046 20 I HN 0.438 nan 8.210 nan 0.000 0.413 21 L N 0.083 121.314 121.223 0.014 0.000 2.592 21 L HA 0.071 4.405 4.340 -0.011 0.000 0.227 21 L C 0.600 177.477 176.870 0.012 0.000 1.127 21 L CA 0.031 54.879 54.840 0.013 0.000 0.884 21 L CB -0.488 41.579 42.059 0.013 0.000 1.065 21 L HN 0.322 nan 8.230 nan 0.000 0.457 22 N N 1.596 120.304 118.700 0.014 0.000 2.727 22 N HA -0.205 4.529 4.740 -0.011 0.000 0.249 22 N C -0.307 175.209 175.510 0.010 0.000 1.048 22 N CA 0.832 53.889 53.050 0.013 0.000 0.714 22 N CB -0.673 37.821 38.487 0.011 0.000 0.959 22 N HN 0.359 nan 8.380 nan 0.000 0.544 23 K N 0.469 120.875 120.400 0.010 0.000 2.095 23 K HA 0.536 4.849 4.320 -0.011 0.000 0.252 23 K C 0.162 176.765 176.600 0.006 0.000 0.977 23 K CA -0.586 55.705 56.287 0.007 0.000 0.900 23 K CB 1.422 33.926 32.500 0.007 0.000 1.060 23 K HN 0.132 nan 8.250 nan 0.000 0.449 24 R N 1.276 121.777 120.500 0.003 0.000 2.725 24 R HA 0.451 4.784 4.340 -0.011 0.000 0.277 24 R C -0.766 175.532 176.300 -0.002 0.000 0.987 24 R CA -0.846 55.254 56.100 -0.000 0.000 0.901 24 R CB 1.540 31.838 30.300 -0.004 0.000 1.207 24 R HN 0.499 nan 8.270 nan 0.000 0.463 25 I N 4.024 124.591 120.570 -0.004 0.000 2.336 25 I HA 0.284 4.448 4.170 -0.011 0.000 0.292 25 I C -1.899 174.211 176.117 -0.011 0.000 0.991 25 I CA -2.204 59.093 61.300 -0.006 0.000 1.227 25 I CB 1.701 39.697 38.000 -0.007 0.000 1.366 25 I HN 0.236 nan 8.210 nan 0.000 0.466 26 P HA 0.059 nan 4.420 nan 0.000 0.272 26 P C -1.133 176.154 177.300 -0.022 0.000 1.230 26 P CA -0.312 62.778 63.100 -0.017 0.000 0.788 26 P CB 0.733 32.425 31.700 -0.013 0.000 0.949 27 N N 1.572 120.256 118.700 -0.026 0.000 2.448 27 N HA 0.286 5.020 4.740 -0.011 0.000 0.279 27 N C -1.037 174.453 175.510 -0.033 0.000 1.025 27 N CA -0.557 52.473 53.050 -0.033 0.000 0.898 27 N CB 0.386 38.852 38.487 -0.036 0.000 1.303 27 N HN 0.115 nan 8.380 nan 0.000 0.495 28 I N 2.193 122.744 120.570 -0.031 0.000 2.353 28 I HA 0.244 4.407 4.170 -0.011 0.000 0.293 28 I C 0.670 176.764 176.117 -0.038 0.000 0.992 28 I CA -0.589 60.698 61.300 -0.021 0.000 1.268 28 I CB 0.765 38.782 38.000 0.028 0.000 1.387 28 I HN 0.633 nan 8.210 nan 0.000 0.478 29 N N 8.526 127.188 118.700 -0.063 0.000 2.416 29 N HA 0.109 4.843 4.740 -0.011 0.000 0.265 29 N C -1.460 173.961 175.510 -0.148 0.000 1.195 29 N CA -1.152 51.843 53.050 -0.093 0.000 0.943 29 N CB 1.146 39.577 38.487 -0.092 0.000 1.115 29 N HN 0.361 nan 8.380 nan 0.000 0.481 30 P HA -0.115 nan 4.420 nan 0.000 0.222 30 P C 0.902 177.890 177.300 -0.520 0.000 1.147 30 P CA 0.890 63.865 63.100 -0.209 0.000 0.790 30 P CB 0.310 31.934 31.700 -0.126 0.000 0.780 31 S N -0.930 114.565 115.700 -0.342 0.000 2.496 31 S HA -0.014 4.449 4.470 -0.011 0.000 0.224 31 S C 1.646 176.165 174.600 -0.134 0.000 0.996 31 S CA 1.607 59.672 58.200 -0.224 0.000 0.927 31 S CB -0.533 62.650 63.200 -0.028 0.000 0.774 31 S HN 0.376 nan 8.310 nan 0.000 0.524 32 T N -2.868 111.550 114.554 -0.226 0.000 2.966 32 T HA 0.348 4.691 4.350 -0.011 0.000 0.254 32 T C 0.326 174.880 174.700 -0.244 0.000 0.961 32 T CA 0.547 62.540 62.100 -0.179 0.000 0.915 32 T CB -0.162 68.640 68.868 -0.110 0.000 1.186 32 T HN 0.384 nan 8.240 nan 0.000 0.505 33 E N 0.778 120.775 120.200 -0.338 0.000 3.628 33 E HA -0.132 4.211 4.350 -0.011 0.000 0.309 33 E C -0.889 175.645 176.600 -0.109 0.000 0.839 33 E CA 0.373 56.614 56.400 -0.265 0.000 1.123 33 E CB -1.607 27.930 29.700 -0.273 0.000 1.568 33 E HN 0.516 nan 8.360 nan 0.000 0.440 34 N N 0.576 119.216 118.700 -0.101 0.000 2.492 34 N HA 0.391 5.125 4.740 -0.011 0.000 0.289 34 N C 0.034 175.515 175.510 -0.048 0.000 1.133 34 N CA -0.351 52.661 53.050 -0.062 0.000 0.961 34 N CB 0.732 39.183 38.487 -0.061 0.000 1.186 34 N HN 0.043 nan 8.380 nan 0.000 0.493 35 I N 1.979 122.528 120.570 -0.035 0.000 2.452 35 I HA 0.061 4.224 4.170 -0.011 0.000 0.287 35 I C 1.471 177.567 176.117 -0.036 0.000 1.079 35 I CA 0.056 61.337 61.300 -0.031 0.000 1.387 35 I CB 0.291 38.277 38.000 -0.024 0.000 1.404 35 I HN 0.555 nan 8.210 nan 0.000 0.522 36 I N 2.485 123.032 120.570 -0.039 0.000 4.082 36 I HA 0.634 4.797 4.170 -0.011 0.000 0.337 36 I C 0.771 176.864 176.117 -0.040 0.000 1.352 36 I CA -0.178 61.098 61.300 -0.041 0.000 1.097 36 I CB 0.176 38.149 38.000 -0.045 0.000 1.048 36 I HN 0.643 nan 8.210 nan 0.000 0.393 37 G N 1.350 110.128 108.800 -0.037 0.000 2.323 37 G HA2 0.384 4.337 3.960 -0.011 0.000 0.291 37 G HA3 0.384 4.337 3.960 -0.011 0.000 0.291 37 G C -2.387 172.492 174.900 -0.034 0.000 1.278 37 G CA -0.074 45.003 45.100 -0.038 0.000 0.860 37 G HN 0.395 nan 8.290 nan 0.000 0.504 38 D N -1.726 118.653 120.400 -0.034 0.000 2.596 38 D HA 0.686 5.320 4.640 -0.011 0.000 0.262 38 D C -0.312 175.972 176.300 -0.027 0.000 1.210 38 D CA -0.556 53.428 54.000 -0.027 0.000 0.873 38 D CB 1.604 42.391 40.800 -0.022 0.000 1.408 38 D HN 1.153 nan 8.370 nan 0.000 0.441 39 I N -5.130 115.430 120.570 -0.016 0.000 2.828 39 I HA 0.696 4.859 4.170 -0.011 0.000 0.302 39 I C -2.879 173.241 176.117 0.005 0.000 1.101 39 I CA -2.885 58.411 61.300 -0.007 0.000 1.031 39 I CB 2.548 40.548 38.000 0.000 0.000 1.231 39 I HN 0.037 nan 8.210 nan 0.000 0.427 40 P HA 0.150 nan 4.420 nan 0.000 0.268 40 P C -0.821 176.494 177.300 0.024 0.000 1.205 40 P CA -0.096 63.022 63.100 0.029 0.000 0.771 40 P CB 0.762 32.497 31.700 0.059 0.000 0.858 41 A N 2.853 125.683 122.820 0.016 0.000 2.511 41 A HA 0.616 4.929 4.320 -0.011 0.000 0.340 41 A C 0.327 177.916 177.584 0.007 0.000 1.396 41 A CA -0.589 51.451 52.037 0.005 0.000 0.887 41 A CB -0.257 18.741 19.000 -0.004 0.000 1.145 41 A HN 0.550 nan 8.150 nan 0.000 0.497 42 A N 2.392 125.219 122.820 0.013 0.000 2.407 42 A HA 0.652 4.966 4.320 -0.011 0.000 0.248 42 A C 0.904 178.489 177.584 0.002 0.000 1.082 42 A CA 0.564 52.610 52.037 0.015 0.000 0.785 42 A CB 0.021 19.036 19.000 0.024 0.000 1.020 42 A HN 1.310 nan 8.150 nan 0.000 0.489 43 T N -1.030 113.529 114.554 0.009 0.000 2.807 43 T HA 0.440 4.783 4.350 -0.011 0.000 0.277 43 T C 1.025 175.738 174.700 0.021 0.000 1.006 43 T CA -0.051 62.055 62.100 0.009 0.000 1.006 43 T CB 1.017 69.892 68.868 0.012 0.000 1.274 43 T HN 0.651 nan 8.240 nan 0.000 0.569 44 K N 0.577 120.994 120.400 0.028 0.000 2.127 44 K HA -0.230 4.084 4.320 -0.011 0.000 0.208 44 K C 1.725 178.354 176.600 0.048 0.000 1.047 44 K CA 2.269 58.582 56.287 0.045 0.000 0.927 44 K CB -0.446 32.080 32.500 0.042 0.000 0.716 44 K HN 0.667 nan 8.250 nan 0.000 0.450 45 E N 0.792 121.013 120.200 0.033 0.000 2.106 45 E HA -0.145 4.199 4.350 -0.011 0.000 0.192 45 E C 1.660 178.274 176.600 0.023 0.000 0.984 45 E CA 1.529 57.947 56.400 0.030 0.000 0.806 45 E CB -0.057 29.656 29.700 0.021 0.000 0.750 45 E HN 0.445 nan 8.360 nan 0.000 0.458 46 D N 0.067 120.478 120.400 0.018 0.000 2.123 46 D HA -0.091 4.542 4.640 -0.011 0.000 0.200 46 D C 2.028 178.327 176.300 -0.001 0.000 0.976 46 D CA 0.890 54.895 54.000 0.008 0.000 0.831 46 D CB -0.055 40.753 40.800 0.014 0.000 0.974 46 D HN 0.065 nan 8.370 nan 0.000 0.469 47 V N 2.038 121.959 119.914 0.011 0.000 2.343 47 V HA -0.216 3.897 4.120 -0.011 0.000 0.247 47 V C 1.939 178.013 176.094 -0.033 0.000 1.051 47 V CA 1.668 63.967 62.300 -0.001 0.000 1.036 47 V CB -0.471 31.372 31.823 0.034 0.000 0.654 47 V HN 0.009 nan 8.190 nan 0.000 0.451 48 D N 0.377 120.798 120.400 0.035 0.000 2.104 48 D HA -0.154 4.479 4.640 -0.011 0.000 0.194 48 D C 2.137 178.425 176.300 -0.019 0.000 0.994 48 D CA 1.333 55.371 54.000 0.063 0.000 0.830 48 D CB -0.356 40.522 40.800 0.129 0.000 0.959 48 D HN 0.348 nan 8.370 nan 0.000 0.452 49 L N 0.500 121.710 121.223 -0.022 0.000 2.046 49 L HA -0.153 4.180 4.340 -0.011 0.000 0.208 49 L C 2.530 179.349 176.870 -0.084 0.000 1.077 49 L CA 1.175 55.987 54.840 -0.046 0.000 0.747 49 L CB -0.462 41.573 42.059 -0.039 0.000 0.896 49 L HN -0.015 nan 8.230 nan 0.000 0.432 50 A N -0.234 122.531 122.820 -0.092 0.000 1.877 50 A HA -0.141 4.173 4.320 -0.011 0.000 0.216 50 A C 2.334 179.833 177.584 -0.142 0.000 1.186 50 A CA 1.796 53.765 52.037 -0.113 0.000 0.620 50 A CB -0.840 18.110 19.000 -0.084 0.000 0.822 50 A HN 0.179 nan 8.150 nan 0.000 0.443 51 V N 0.698 120.491 119.914 -0.201 0.000 2.343 51 V HA -0.241 3.872 4.120 -0.011 0.000 0.247 51 V C 2.153 178.137 176.094 -0.183 0.000 1.051 51 V CA 2.291 64.425 62.300 -0.276 0.000 1.036 51 V CB -0.941 30.478 31.823 -0.673 0.000 0.654 51 V HN 0.491 nan 8.190 nan 0.000 0.451 52 D N 0.776 121.094 120.400 -0.135 0.000 2.104 52 D HA -0.158 4.475 4.640 -0.011 0.000 0.194 52 D C 2.244 178.498 176.300 -0.078 0.000 0.994 52 D CA 1.762 55.721 54.000 -0.069 0.000 0.830 52 D CB -0.495 40.282 40.800 -0.039 0.000 0.959 52 D HN 0.429 nan 8.370 nan 0.000 0.452 53 A N 0.829 123.587 122.820 -0.102 0.000 1.908 53 A HA -0.091 4.222 4.320 -0.011 0.000 0.218 53 A C 2.288 179.800 177.584 -0.121 0.000 1.181 53 A CA 2.439 54.403 52.037 -0.122 0.000 0.627 53 A CB -0.811 18.092 19.000 -0.162 0.000 0.818 53 A HN 0.251 nan 8.150 nan 0.000 0.445 54 A N -0.669 122.081 122.820 -0.116 0.000 1.873 54 A HA -0.119 4.195 4.320 -0.011 0.000 0.215 54 A C 2.157 179.704 177.584 -0.063 0.000 1.186 54 A CA 1.677 53.654 52.037 -0.100 0.000 0.616 54 A CB -0.391 18.555 19.000 -0.089 0.000 0.823 54 A HN 0.369 nan 8.150 nan 0.000 0.442 55 K N -0.270 120.099 120.400 -0.050 0.000 2.063 55 K HA -0.118 4.195 4.320 -0.011 0.000 0.208 55 K C 2.199 178.790 176.600 -0.016 0.000 1.048 55 K CA 1.446 57.721 56.287 -0.019 0.000 0.928 55 K CB -0.266 32.229 32.500 -0.008 0.000 0.713 55 K HN 0.458 nan 8.250 nan 0.000 0.442 56 R N -0.076 120.405 120.500 -0.033 0.000 2.115 56 R HA -0.046 4.287 4.340 -0.011 0.000 0.230 56 R C 2.273 178.554 176.300 -0.032 0.000 1.111 56 R CA 0.976 57.058 56.100 -0.030 0.000 0.976 56 R CB -0.235 30.040 30.300 -0.042 0.000 0.870 56 R HN 0.147 nan 8.270 nan 0.000 0.445 57 A N 1.694 124.481 122.820 -0.055 0.000 1.972 57 A HA -0.125 4.188 4.320 -0.011 0.000 0.219 57 A C 2.117 179.702 177.584 0.001 0.000 1.169 57 A CA 1.335 53.333 52.037 -0.066 0.000 0.635 57 A CB -0.477 18.437 19.000 -0.143 0.000 0.810 57 A HN 0.464 nan 8.150 nan 0.000 0.446 58 I N -2.812 117.773 120.570 0.024 0.000 3.035 58 I HA 0.024 4.188 4.170 -0.011 0.000 0.271 58 I C 2.063 178.215 176.117 0.058 0.000 1.190 58 I CA 1.293 62.637 61.300 0.074 0.000 1.472 58 I CB -0.179 37.872 38.000 0.086 0.000 1.116 58 I HN 0.242 nan 8.210 nan 0.000 0.443 59 S N 1.226 116.947 115.700 0.035 0.000 2.470 59 S HA 0.006 4.470 4.470 -0.011 0.000 0.225 59 S C 1.398 176.014 174.600 0.027 0.000 1.006 59 S CA -0.222 57.995 58.200 0.029 0.000 0.934 59 S CB -0.475 62.737 63.200 0.020 0.000 0.778 59 S HN 0.483 nan 8.310 nan 0.000 0.517 60 R N 2.563 123.076 120.500 0.022 0.000 2.488 60 R HA -0.002 4.332 4.340 -0.011 0.000 0.317 60 R C -0.313 176.005 176.300 0.030 0.000 0.941 60 R CA 0.527 56.639 56.100 0.019 0.000 1.076 60 R CB -0.327 29.977 30.300 0.008 0.000 0.917 60 R HN 0.337 nan 8.270 nan 0.000 0.407 61 K N 3.787 124.202 120.400 0.024 0.000 3.096 61 K HA -0.352 3.962 4.320 -0.011 0.000 0.266 61 K C -0.484 176.135 176.600 0.031 0.000 1.043 61 K CA 1.207 57.510 56.287 0.026 0.000 0.758 61 K CB -1.524 30.994 32.500 0.030 0.000 1.260 61 K HN 1.052 nan 8.250 nan 0.000 0.481 62 N N -1.690 117.028 118.700 0.029 0.000 2.741 62 N HA -0.269 4.464 4.740 -0.011 0.000 0.250 62 N C 0.645 176.177 175.510 0.038 0.000 1.115 62 N CA 0.915 53.983 53.050 0.030 0.000 0.724 62 N CB -0.827 37.675 38.487 0.025 0.000 1.090 62 N HN 0.813 nan 8.380 nan 0.000 0.558 63 G N -0.783 108.047 108.800 0.050 0.000 2.199 63 G HA2 -0.383 3.570 3.960 -0.011 0.000 0.254 63 G HA3 -0.383 3.570 3.960 -0.011 0.000 0.254 63 G C 1.001 175.944 174.900 0.071 0.000 0.982 63 G CA 0.455 45.596 45.100 0.068 0.000 0.632 63 G HN 0.312 nan 8.290 nan 0.000 0.529 64 R N 0.635 121.168 120.500 0.056 0.000 2.200 64 R HA -0.040 4.294 4.340 -0.011 0.000 0.234 64 R C 1.647 177.992 176.300 0.076 0.000 1.127 64 R CA 1.513 57.642 56.100 0.050 0.000 0.989 64 R CB -0.310 30.014 30.300 0.039 0.000 0.869 64 R HN 0.516 nan 8.270 nan 0.000 0.459 65 D N -1.881 118.584 120.400 0.109 0.000 2.277 65 D HA -0.107 4.526 4.640 -0.011 0.000 0.208 65 D C 1.381 177.846 176.300 0.275 0.000 0.962 65 D CA 0.657 54.751 54.000 0.157 0.000 0.865 65 D CB 0.292 41.167 40.800 0.124 0.000 0.939 65 D HN 0.340 nan 8.370 nan 0.000 0.510 66 W N -0.148 121.145 121.300 -0.011 0.000 5.121 66 W HA -0.098 4.556 4.660 -0.010 0.000 0.165 66 W C 1.720 178.238 176.519 -0.003 0.000 3.238 66 W CA 0.630 57.961 57.345 -0.022 0.000 1.826 66 W CB -0.375 29.049 29.460 -0.060 0.000 1.395 66 W HN -0.097 nan 8.180 nan 0.000 0.911 67 S N 1.270 117.060 115.700 0.150 0.000 2.436 67 S HA 0.114 4.578 4.470 -0.011 0.000 0.228 67 S C 1.372 175.962 174.600 -0.017 0.000 1.014 67 S CA 1.125 59.358 58.200 0.056 0.000 0.950 67 S CB -0.135 63.165 63.200 0.167 0.000 0.784 67 S HN 0.267 nan 8.310 nan 0.000 0.504 68 A N 0.605 123.424 122.820 -0.001 0.000 2.390 68 A HA 0.805 5.119 4.320 -0.011 0.000 0.232 68 A C 1.005 178.569 177.584 -0.033 0.000 1.233 68 A CA 0.100 52.130 52.037 -0.010 0.000 0.907 68 A CB -0.389 18.619 19.000 0.014 0.000 0.967 68 A HN 0.704 nan 8.150 nan 0.000 0.512 69 A N -0.020 122.761 122.820 -0.064 0.000 2.296 69 A HA 0.539 4.853 4.320 -0.011 0.000 0.264 69 A C 0.863 178.384 177.584 -0.103 0.000 1.097 69 A CA 0.361 52.355 52.037 -0.072 0.000 0.811 69 A CB -0.098 18.857 19.000 -0.076 0.000 1.072 69 A HN 0.691 nan 8.150 nan 0.000 0.495 70 S N -0.497 115.156 115.700 -0.079 0.000 2.560 70 S HA 0.280 4.744 4.470 -0.011 0.000 0.284 70 S C 1.543 176.069 174.600 -0.122 0.000 1.327 70 S CA 0.095 58.246 58.200 -0.081 0.000 1.055 70 S CB 0.469 63.637 63.200 -0.053 0.000 0.868 70 S HN 1.262 nan 8.310 nan 0.000 0.506 71 G N 2.491 111.224 108.800 -0.113 0.000 2.462 71 G HA2 -0.200 3.754 3.960 -0.011 0.000 0.220 71 G HA3 -0.200 3.754 3.960 -0.011 0.000 0.220 71 G C 1.622 176.463 174.900 -0.098 0.000 1.121 71 G CA 0.978 46.004 45.100 -0.125 0.000 0.758 71 G HN 1.006 nan 8.290 nan 0.000 0.559 72 S N -0.121 115.537 115.700 -0.070 0.000 2.461 72 S HA 0.076 4.539 4.470 -0.011 0.000 0.228 72 S C 2.180 176.760 174.600 -0.033 0.000 1.005 72 S CA 0.891 59.064 58.200 -0.045 0.000 0.942 72 S CB -0.097 63.081 63.200 -0.037 0.000 0.776 72 S HN 0.212 nan 8.310 nan 0.000 0.514 73 L N 1.709 122.908 121.223 -0.041 0.000 2.056 73 L HA 0.144 4.478 4.340 -0.011 0.000 0.207 73 L C 2.655 179.572 176.870 0.078 0.000 1.078 73 L CA 1.508 56.356 54.840 0.013 0.000 0.749 73 L CB -0.354 41.719 42.059 0.024 0.000 0.901 73 L HN 0.171 nan 8.230 nan 0.000 0.433 74 R N -0.615 119.824 120.500 -0.103 0.000 2.090 74 R HA -0.016 4.318 4.340 -0.011 0.000 0.228 74 R C 2.286 178.650 176.300 0.107 0.000 1.110 74 R CA 1.021 57.022 56.100 -0.166 0.000 0.973 74 R CB -0.624 29.294 30.300 -0.636 0.000 0.869 74 R HN 0.488 nan 8.270 nan 0.000 0.440 75 A N 1.379 124.223 122.820 0.040 0.000 1.908 75 A HA -0.229 4.084 4.320 -0.011 0.000 0.218 75 A C 2.144 179.783 177.584 0.092 0.000 1.181 75 A CA 1.533 53.614 52.037 0.073 0.000 0.627 75 A CB -0.456 18.557 19.000 0.020 0.000 0.818 75 A HN 0.202 nan 8.150 nan 0.000 0.445 76 R N -2.027 118.502 120.500 0.048 0.000 2.096 76 R HA -0.154 4.180 4.340 -0.011 0.000 0.235 76 R C 1.877 178.152 176.300 -0.042 0.000 1.127 76 R CA 1.778 57.858 56.100 -0.033 0.000 0.968 76 R CB -0.391 29.837 30.300 -0.119 0.000 0.861 76 R HN 0.644 nan 8.270 nan 0.000 0.440 77 Y N 0.123 120.492 120.300 0.116 0.000 2.200 77 Y HA -0.136 4.409 4.550 -0.009 0.000 0.290 77 Y C 1.981 177.949 175.900 0.113 0.000 1.137 77 Y CA 1.186 59.374 58.100 0.146 0.000 1.163 77 Y CB -0.143 38.491 38.460 0.290 0.000 0.988 77 Y HN 0.018 nan 8.280 nan 0.000 0.518 78 L N -0.608 120.803 121.223 0.313 0.000 2.083 78 L HA -0.215 4.118 4.340 -0.011 0.000 0.209 78 L C 2.441 179.401 176.870 0.149 0.000 1.083 78 L CA 1.334 56.334 54.840 0.267 0.000 0.752 78 L CB -0.428 41.843 42.059 0.354 0.000 0.899 78 L HN 0.116 nan 8.230 nan 0.000 0.433 79 R N -0.306 120.264 120.500 0.116 0.000 2.092 79 R HA -0.073 4.261 4.340 -0.011 0.000 0.231 79 R C 2.408 178.722 176.300 0.023 0.000 1.119 79 R CA 1.149 57.290 56.100 0.069 0.000 0.970 79 R CB -0.336 29.993 30.300 0.048 0.000 0.864 79 R HN 0.344 nan 8.270 nan 0.000 0.440 80 A N 1.005 123.831 122.820 0.011 0.000 1.930 80 A HA -0.099 4.214 4.320 -0.011 0.000 0.217 80 A C 2.073 179.637 177.584 -0.035 0.000 1.175 80 A CA 0.990 53.022 52.037 -0.009 0.000 0.627 80 A CB -0.322 18.671 19.000 -0.012 0.000 0.815 80 A HN 0.152 nan 8.150 nan 0.000 0.443 81 I N -0.204 120.315 120.570 -0.084 0.000 2.179 81 I HA -0.280 3.883 4.170 -0.011 0.000 0.242 81 I C 2.998 178.950 176.117 -0.275 0.000 1.088 81 I CA 1.048 62.202 61.300 -0.244 0.000 1.357 81 I CB -0.314 37.388 38.000 -0.497 0.000 1.051 81 I HN 0.353 nan 8.210 nan 0.000 0.409 82 A N 0.743 123.431 122.820 -0.218 0.000 1.865 82 A HA -0.253 4.060 4.320 -0.011 0.000 0.217 82 A C 2.535 180.118 177.584 -0.001 0.000 1.191 82 A CA 2.196 54.202 52.037 -0.051 0.000 0.623 82 A CB -1.055 18.000 19.000 0.092 0.000 0.826 82 A HN 0.448 nan 8.150 nan 0.000 0.444 83 A N -0.755 122.066 122.820 0.001 0.000 1.902 83 A HA -0.171 4.143 4.320 -0.011 0.000 0.217 83 A C 2.099 179.691 177.584 0.014 0.000 1.181 83 A CA 2.345 54.391 52.037 0.015 0.000 0.623 83 A CB -0.406 18.601 19.000 0.012 0.000 0.818 83 A HN 0.443 nan 8.150 nan 0.000 0.443 84 K N -0.168 120.231 120.400 -0.001 0.000 2.097 84 K HA 0.046 4.359 4.320 -0.011 0.000 0.205 84 K C 1.620 178.240 176.600 0.033 0.000 1.050 84 K CA 1.266 57.558 56.287 0.010 0.000 0.938 84 K CB -0.403 32.095 32.500 -0.004 0.000 0.718 84 K HN 0.550 nan 8.250 nan 0.000 0.442 85 I N 0.400 120.992 120.570 0.036 0.000 2.252 85 I HA -0.283 3.881 4.170 -0.011 0.000 0.245 85 I C 2.306 178.481 176.117 0.096 0.000 1.102 85 I CA 1.136 62.496 61.300 0.101 0.000 1.385 85 I CB -0.196 37.871 38.000 0.113 0.000 1.064 85 I HN 0.160 nan 8.210 nan 0.000 0.414 86 K N 1.394 121.835 120.400 0.069 0.000 2.032 86 K HA -0.263 4.051 4.320 -0.011 0.000 0.209 86 K C 2.058 178.693 176.600 0.058 0.000 1.048 86 K CA 2.109 58.436 56.287 0.066 0.000 0.927 86 K CB -0.087 32.446 32.500 0.056 0.000 0.712 86 K HN 0.512 nan 8.250 nan 0.000 0.441 87 E N 0.282 120.511 120.200 0.048 0.000 2.150 87 E HA -0.183 4.161 4.350 -0.011 0.000 0.193 87 E C 1.039 177.666 176.600 0.045 0.000 0.985 87 E CA 1.176 57.601 56.400 0.041 0.000 0.814 87 E CB 0.022 29.740 29.700 0.031 0.000 0.752 87 E HN 0.167 nan 8.360 nan 0.000 0.466 88 K N 0.688 121.122 120.400 0.056 0.000 2.437 88 K HA 0.087 4.400 4.320 -0.011 0.000 0.198 88 K C 1.456 178.101 176.600 0.075 0.000 1.024 88 K CA -0.126 56.196 56.287 0.058 0.000 1.148 88 K CB 0.265 32.800 32.500 0.059 0.000 0.860 88 K HN 0.070 nan 8.250 nan 0.000 0.515 89 K N 1.687 122.135 120.400 0.080 0.000 2.001 89 K HA -0.219 4.095 4.320 -0.011 0.000 0.214 89 K C 1.167 177.816 176.600 0.081 0.000 1.050 89 K CA 1.985 58.328 56.287 0.094 0.000 0.934 89 K CB 0.109 32.658 32.500 0.082 0.000 0.718 89 K HN 0.100 nan 8.250 nan 0.000 0.443 90 D N 0.172 120.608 120.400 0.059 0.000 2.117 90 D HA -0.183 4.451 4.640 -0.011 0.000 0.197 90 D C 1.884 178.207 176.300 0.038 0.000 0.987 90 D CA 1.035 55.063 54.000 0.047 0.000 0.829 90 D CB -0.051 40.771 40.800 0.036 0.000 0.961 90 D HN 0.453 nan 8.370 nan 0.000 0.460 91 E N 0.758 120.978 120.200 0.034 0.000 2.051 91 E HA -0.151 4.192 4.350 -0.011 0.000 0.192 91 E C 2.417 179.029 176.600 0.019 0.000 0.991 91 E CA 0.591 57.003 56.400 0.020 0.000 0.799 91 E CB -0.040 29.669 29.700 0.015 0.000 0.748 91 E HN 0.227 nan 8.360 nan 0.000 0.449 92 L N 0.011 121.258 121.223 0.040 0.000 2.141 92 L HA -0.050 4.283 4.340 -0.011 0.000 0.209 92 L C 2.616 179.519 176.870 0.055 0.000 1.094 92 L CA 0.932 55.797 54.840 0.041 0.000 0.763 92 L CB -0.524 41.598 42.059 0.104 0.000 0.908 92 L HN 0.281 nan 8.230 nan 0.000 0.437 93 G N 0.024 108.868 108.800 0.073 0.000 2.418 93 G HA2 -0.296 3.658 3.960 -0.011 0.000 0.217 93 G HA3 -0.296 3.658 3.960 -0.011 0.000 0.217 93 G C 1.667 176.586 174.900 0.032 0.000 1.158 93 G CA 0.766 45.906 45.100 0.066 0.000 0.771 93 G HN 0.257 nan 8.290 nan 0.000 0.545 94 K N -0.075 120.337 120.400 0.020 0.000 2.032 94 K HA 0.005 4.318 4.320 -0.011 0.000 0.209 94 K C 2.555 179.149 176.600 -0.009 0.000 1.048 94 K CA 1.045 57.334 56.287 0.004 0.000 0.927 94 K CB -0.292 32.209 32.500 0.001 0.000 0.712 94 K HN 0.332 nan 8.250 nan 0.000 0.441 95 L N 0.527 121.741 121.223 -0.015 0.000 2.046 95 L HA -0.191 4.143 4.340 -0.011 0.000 0.208 95 L C 2.549 179.399 176.870 -0.033 0.000 1.077 95 L CA 1.404 56.224 54.840 -0.034 0.000 0.747 95 L CB -0.411 41.616 42.059 -0.052 0.000 0.896 95 L HN 0.291 nan 8.230 nan 0.000 0.432 96 E N -0.218 119.972 120.200 -0.016 0.000 2.077 96 E HA -0.234 4.109 4.350 -0.011 0.000 0.193 96 E C 2.353 178.942 176.600 -0.019 0.000 0.989 96 E CA 1.603 58.000 56.400 -0.005 0.000 0.800 96 E CB -0.105 29.620 29.700 0.042 0.000 0.746 96 E HN 0.230 nan 8.360 nan 0.000 0.452 97 S N -0.909 114.780 115.700 -0.019 0.000 2.383 97 S HA -0.056 4.408 4.470 -0.011 0.000 0.227 97 S C 1.878 176.453 174.600 -0.042 0.000 1.026 97 S CA 1.056 59.236 58.200 -0.033 0.000 0.981 97 S CB -0.279 62.909 63.200 -0.021 0.000 0.818 97 S HN 0.344 nan 8.310 nan 0.000 0.472 98 I N 1.022 121.569 120.570 -0.037 0.000 2.353 98 I HA -0.093 4.071 4.170 -0.011 0.000 0.248 98 I C 2.292 178.377 176.117 -0.053 0.000 1.119 98 I CA 1.274 62.547 61.300 -0.046 0.000 1.417 98 I CB -0.304 37.672 38.000 -0.041 0.000 1.078 98 I HN 0.279 nan 8.210 nan 0.000 0.421 99 D N 0.393 120.765 120.400 -0.046 0.000 2.123 99 D HA -0.151 4.482 4.640 -0.011 0.000 0.200 99 D C 2.050 178.323 176.300 -0.045 0.000 0.976 99 D CA 1.458 55.432 54.000 -0.043 0.000 0.831 99 D CB 0.152 40.932 40.800 -0.034 0.000 0.974 99 D HN 0.513 nan 8.370 nan 0.000 0.469 100 C N -3.158 116.118 119.300 -0.040 0.000 3.403 100 C HA 0.721 5.175 4.460 -0.011 0.000 0.317 100 C C 1.788 176.734 174.990 -0.072 0.000 1.346 100 C CA 0.496 59.495 59.018 -0.031 0.000 1.743 100 C CB 0.261 28.021 27.740 0.033 0.000 2.308 100 C HN 0.363 nan 8.230 nan 0.000 0.675 101 G N 1.994 110.740 108.800 -0.090 0.000 2.157 101 G HA2 -0.219 3.735 3.960 -0.011 0.000 0.248 101 G HA3 -0.219 3.735 3.960 -0.011 0.000 0.248 101 G C -0.048 174.779 174.900 -0.121 0.000 0.979 101 G CA 0.400 45.429 45.100 -0.118 0.000 0.650 101 G HN 1.036 nan 8.290 nan 0.000 0.529 102 K N 0.398 120.720 120.400 -0.129 0.000 2.237 102 K HA 0.589 4.903 4.320 -0.011 0.000 0.270 102 K C -2.619 173.909 176.600 -0.119 0.000 1.015 102 K CA -1.757 54.426 56.287 -0.172 0.000 0.949 102 K CB 1.000 33.342 32.500 -0.262 0.000 0.976 102 K HN 0.026 nan 8.250 nan 0.000 0.472 103 P HA -0.120 nan 4.420 nan 0.000 0.265 103 P C 0.545 177.823 177.300 -0.037 0.000 1.187 103 P CA -0.278 62.791 63.100 -0.052 0.000 0.766 103 P CB 0.369 32.044 31.700 -0.042 0.000 0.820 104 L N 4.302 125.522 121.223 -0.006 0.000 2.043 104 L HA -0.231 4.102 4.340 -0.011 0.000 0.212 104 L C 1.843 178.729 176.870 0.026 0.000 1.075 104 L CA 2.025 56.870 54.840 0.008 0.000 0.752 104 L CB -1.127 40.941 42.059 0.015 0.000 0.891 104 L HN 0.422 nan 8.230 nan 0.000 0.432 105 E N -0.802 119.422 120.200 0.040 0.000 2.153 105 E HA -0.221 4.123 4.350 -0.011 0.000 0.194 105 E C 1.974 178.631 176.600 0.095 0.000 0.988 105 E CA 1.261 57.703 56.400 0.071 0.000 0.811 105 E CB -0.061 29.692 29.700 0.087 0.000 0.746 105 E HN 0.667 nan 8.360 nan 0.000 0.466 106 E N 0.621 120.854 120.200 0.055 0.000 2.047 106 E HA -0.155 4.188 4.350 -0.011 0.000 0.191 106 E C 2.154 178.784 176.600 0.050 0.000 0.987 106 E CA 0.848 57.273 56.400 0.041 0.000 0.799 106 E CB -0.106 29.461 29.700 -0.222 0.000 0.752 106 E HN 0.196 nan 8.360 nan 0.000 0.449 107 A N 1.254 124.083 122.820 0.015 0.000 1.902 107 A HA -0.174 4.139 4.320 -0.011 0.000 0.217 107 A C 2.119 179.752 177.584 0.082 0.000 1.181 107 A CA 1.076 53.138 52.037 0.041 0.000 0.623 107 A CB -0.412 18.601 19.000 0.022 0.000 0.818 107 A HN 0.094 nan 8.150 nan 0.000 0.443 108 L N -0.452 120.818 121.223 0.078 0.000 2.046 108 L HA -0.104 4.229 4.340 -0.011 0.000 0.208 108 L C 2.968 179.897 176.870 0.099 0.000 1.077 108 L CA 1.836 56.727 54.840 0.086 0.000 0.747 108 L CB -1.245 40.858 42.059 0.074 0.000 0.896 108 L HN 0.410 nan 8.230 nan 0.000 0.432 109 A N -0.759 122.130 122.820 0.115 0.000 1.902 109 A HA -0.216 4.098 4.320 -0.011 0.000 0.217 109 A C 2.007 179.664 177.584 0.122 0.000 1.181 109 A CA 1.819 53.932 52.037 0.127 0.000 0.623 109 A CB -0.666 18.439 19.000 0.174 0.000 0.818 109 A HN 0.391 nan 8.150 nan 0.000 0.443 110 D N -0.219 120.262 120.400 0.135 0.000 2.123 110 D HA -0.125 4.509 4.640 -0.011 0.000 0.196 110 D C 1.764 178.118 176.300 0.090 0.000 0.992 110 D CA 1.052 55.127 54.000 0.124 0.000 0.833 110 D CB -0.282 40.608 40.800 0.151 0.000 0.954 110 D HN 0.393 nan 8.370 nan 0.000 0.455 111 L N 0.496 121.784 121.223 0.109 0.000 2.109 111 L HA -0.108 4.225 4.340 -0.011 0.000 0.207 111 L C 2.056 178.973 176.870 0.078 0.000 1.086 111 L CA 1.112 56.014 54.840 0.103 0.000 0.760 111 L CB -0.217 41.933 42.059 0.152 0.000 0.910 111 L HN 0.043 nan 8.230 nan 0.000 0.437 112 D N -0.035 120.415 120.400 0.083 0.000 2.104 112 D HA -0.242 4.391 4.640 -0.011 0.000 0.194 112 D C 1.352 177.695 176.300 0.072 0.000 0.994 112 D CA 1.633 55.679 54.000 0.077 0.000 0.830 112 D CB 0.157 41.003 40.800 0.077 0.000 0.959 112 D HN 0.318 nan 8.370 nan 0.000 0.452 113 D N 0.001 120.441 120.400 0.067 0.000 2.144 113 D HA -0.098 4.535 4.640 -0.011 0.000 0.200 113 D C 2.296 178.630 176.300 0.058 0.000 0.978 113 D CA 0.302 54.341 54.000 0.065 0.000 0.833 113 D CB -0.212 40.629 40.800 0.068 0.000 0.961 113 D HN 0.152 nan 8.370 nan 0.000 0.470 114 V N 0.669 120.589 119.914 0.010 0.000 2.287 114 V HA -0.222 3.892 4.120 -0.011 0.000 0.248 114 V C 2.635 178.790 176.094 0.101 0.000 1.053 114 V CA 1.089 63.354 62.300 -0.058 0.000 1.027 114 V CB -0.428 31.197 31.823 -0.329 0.000 0.646 114 V HN 0.063 nan 8.190 nan 0.000 0.447 115 V N 0.297 120.277 119.914 0.111 0.000 2.255 115 V HA -0.280 3.834 4.120 -0.011 0.000 0.247 115 V C 2.709 178.910 176.094 0.180 0.000 1.051 115 V CA 2.164 64.561 62.300 0.162 0.000 1.018 115 V CB -1.207 30.681 31.823 0.110 0.000 0.641 115 V HN 0.570 nan 8.190 nan 0.000 0.445 116 A N -1.270 121.627 122.820 0.128 0.000 1.972 116 A HA -0.287 4.027 4.320 -0.011 0.000 0.219 116 A C 2.397 180.064 177.584 0.138 0.000 1.169 116 A CA 2.088 54.196 52.037 0.119 0.000 0.635 116 A CB -1.083 17.966 19.000 0.081 0.000 0.810 116 A HN 0.631 nan 8.150 nan 0.000 0.446 117 C N -1.715 117.659 119.300 0.123 0.000 2.476 117 C HA -0.012 4.442 4.460 -0.011 0.000 0.278 117 C C 2.390 177.501 174.990 0.201 0.000 1.274 117 C CA 0.998 60.089 59.018 0.122 0.000 1.713 117 C CB -1.571 26.215 27.740 0.076 0.000 2.039 117 C HN 0.582 nan 8.230 nan 0.000 0.484 118 F N 1.503 121.569 119.950 0.194 0.000 2.126 118 F HA -0.090 4.430 4.527 -0.012 0.000 0.299 118 F C 2.458 178.359 175.800 0.169 0.000 1.096 118 F CA 2.235 60.347 58.000 0.187 0.000 1.255 118 F CB -0.665 38.403 39.000 0.114 0.000 0.997 118 F HN 0.369 nan 8.300 nan 0.000 0.479 119 E N -1.302 119.084 120.200 0.310 0.000 2.072 119 E HA -0.268 4.075 4.350 -0.011 0.000 0.191 119 E C 2.024 178.712 176.600 0.146 0.000 0.985 119 E CA 1.373 57.891 56.400 0.196 0.000 0.801 119 E CB -0.469 29.323 29.700 0.153 0.000 0.750 119 E HN 0.471 nan 8.360 nan 0.000 0.452 120 Y N 0.290 120.586 120.300 -0.007 0.000 2.097 120 Y HA -0.308 4.235 4.550 -0.011 0.000 0.282 120 Y C 1.766 177.547 175.900 -0.199 0.000 1.152 120 Y CA 1.786 59.791 58.100 -0.159 0.000 1.136 120 Y CB -0.428 37.845 38.460 -0.311 0.000 0.975 120 Y HN 0.081 nan 8.280 nan 0.000 0.498 121 Y N -0.607 119.723 120.300 0.050 0.000 2.439 121 Y HA -0.052 4.492 4.550 -0.009 0.000 0.292 121 Y C 2.512 178.395 175.900 -0.028 0.000 1.130 121 Y CA 0.508 58.584 58.100 -0.041 0.000 1.254 121 Y CB -0.490 38.000 38.460 0.050 0.000 1.000 121 Y HN 0.256 nan 8.280 nan 0.000 0.554 122 A N 0.251 123.160 122.820 0.148 0.000 1.902 122 A HA -0.139 4.175 4.320 -0.011 0.000 0.217 122 A C 2.535 180.117 177.584 -0.004 0.000 1.181 122 A CA 1.780 53.874 52.037 0.095 0.000 0.623 122 A CB -1.408 17.662 19.000 0.117 0.000 0.818 122 A HN 0.461 nan 8.150 nan 0.000 0.443 123 G N -0.492 108.262 108.800 -0.077 0.000 2.418 123 G HA2 -0.099 3.854 3.960 -0.011 0.000 0.217 123 G HA3 -0.099 3.854 3.960 -0.011 0.000 0.217 123 G C 1.363 176.163 174.900 -0.166 0.000 1.158 123 G CA 1.140 46.162 45.100 -0.130 0.000 0.771 123 G HN 0.351 nan 8.290 nan 0.000 0.545 124 L N 1.197 122.275 121.223 -0.243 0.000 2.141 124 L HA 0.173 4.507 4.340 -0.011 0.000 0.209 124 L C 3.183 180.011 176.870 -0.070 0.000 1.094 124 L CA 1.410 56.141 54.840 -0.182 0.000 0.763 124 L CB -0.755 41.183 42.059 -0.203 0.000 0.908 124 L HN 0.281 nan 8.230 nan 0.000 0.437 125 A N -0.051 122.751 122.820 -0.030 0.000 1.902 125 A HA -0.212 4.102 4.320 -0.011 0.000 0.217 125 A C 2.142 179.695 177.584 -0.050 0.000 1.181 125 A CA 1.653 53.674 52.037 -0.027 0.000 0.623 125 A CB -0.536 18.459 19.000 -0.008 0.000 0.818 125 A HN 0.627 nan 8.150 nan 0.000 0.443 126 E N -0.250 119.920 120.200 -0.049 0.000 2.427 126 E HA -0.102 4.241 4.350 -0.011 0.000 0.196 126 E C 1.278 177.845 176.600 -0.054 0.000 1.028 126 E CA 0.943 57.313 56.400 -0.050 0.000 0.864 126 E CB -0.237 29.439 29.700 -0.041 0.000 0.813 126 E HN 0.741 nan 8.360 nan 0.000 0.514 127 E N 0.370 120.532 120.200 -0.063 0.000 2.371 127 E HA -0.051 4.293 4.350 -0.011 0.000 0.194 127 E C 1.772 178.337 176.600 -0.058 0.000 1.012 127 E CA 0.017 56.379 56.400 -0.064 0.000 0.860 127 E CB 0.098 29.751 29.700 -0.079 0.000 0.811 127 E HN 0.150 nan 8.360 nan 0.000 0.502 128 L N 1.576 122.766 121.223 -0.055 0.000 2.083 128 L HA -0.179 4.154 4.340 -0.011 0.000 0.209 128 L C 1.278 178.120 176.870 -0.047 0.000 1.083 128 L CA 1.833 56.643 54.840 -0.049 0.000 0.752 128 L CB -0.234 41.797 42.059 -0.046 0.000 0.899 128 L HN -0.035 nan 8.230 nan 0.000 0.433 129 D N -1.005 119.365 120.400 -0.051 0.000 2.144 129 D HA -0.159 4.475 4.640 -0.011 0.000 0.199 129 D C 2.370 178.641 176.300 -0.049 0.000 0.984 129 D CA 1.522 55.493 54.000 -0.049 0.000 0.834 129 D CB -0.177 40.593 40.800 -0.050 0.000 0.955 129 D HN 0.532 nan 8.370 nan 0.000 0.465 130 S N -0.453 115.218 115.700 -0.048 0.000 2.481 130 S HA -0.015 4.448 4.470 -0.011 0.000 0.231 130 S C 1.595 176.167 174.600 -0.047 0.000 0.996 130 S CA 0.483 58.654 58.200 -0.048 0.000 0.942 130 S CB -0.018 63.155 63.200 -0.045 0.000 0.768 130 S HN 0.151 nan 8.310 nan 0.000 0.520 131 K N 0.044 120.417 120.400 -0.044 0.000 2.323 131 K HA 0.219 4.533 4.320 -0.011 0.000 0.197 131 K C 0.378 176.960 176.600 -0.029 0.000 1.043 131 K CA -0.036 56.229 56.287 -0.038 0.000 0.997 131 K CB 0.014 32.490 32.500 -0.041 0.000 0.807 131 K HN 0.196 nan 8.250 nan 0.000 0.497 132 Q N 1.514 121.294 119.800 -0.033 0.000 2.333 132 Q HA -0.058 4.275 4.340 -0.011 0.000 0.299 132 Q C -0.336 175.631 176.000 -0.055 0.000 1.067 132 Q CA 1.112 56.898 55.803 -0.028 0.000 0.943 132 Q CB 0.384 29.098 28.738 -0.039 0.000 1.233 132 Q HN 0.079 nan 8.270 nan 0.000 0.401 133 K N -0.508 119.869 120.400 -0.038 0.000 3.281 133 K HA -0.232 4.082 4.320 -0.011 0.000 0.295 133 K C -0.612 175.949 176.600 -0.065 0.000 1.233 133 K CA 0.488 56.674 56.287 -0.170 0.000 0.866 133 K CB -1.705 30.546 32.500 -0.415 0.000 1.265 133 K HN 0.702 nan 8.250 nan 0.000 0.482 134 A N 1.897 124.730 122.820 0.022 0.000 2.515 134 A HA 0.211 4.524 4.320 -0.011 0.000 0.263 134 A C -1.664 175.973 177.584 0.090 0.000 1.096 134 A CA -0.677 51.378 52.037 0.030 0.000 0.769 134 A CB -0.156 18.856 19.000 0.020 0.000 1.040 134 A HN 0.054 nan 8.150 nan 0.000 0.505 135 P HA 0.240 nan 4.420 nan 0.000 0.275 135 P C -0.646 176.702 177.300 0.080 0.000 1.228 135 P CA -0.081 63.085 63.100 0.111 0.000 0.786 135 P CB 0.841 32.583 31.700 0.070 0.000 0.927 136 I N 1.343 121.964 120.570 0.084 0.000 2.339 136 I HA 0.142 4.305 4.170 -0.011 0.000 0.290 136 I C 0.980 177.124 176.117 0.045 0.000 0.994 136 I CA -0.524 60.804 61.300 0.047 0.000 1.191 136 I CB 0.960 38.977 38.000 0.028 0.000 1.343 136 I HN 0.310 nan 8.210 nan 0.000 0.458 137 S N 6.409 122.129 115.700 0.033 0.000 2.510 137 S HA 0.448 4.911 4.470 -0.011 0.000 0.279 137 S C -0.448 174.170 174.600 0.030 0.000 1.284 137 S CA -0.250 57.969 58.200 0.033 0.000 1.059 137 S CB 0.106 63.320 63.200 0.024 0.000 0.901 137 S HN 0.336 nan 8.310 nan 0.000 0.491 138 L N 6.362 127.610 121.223 0.041 0.000 2.354 138 L HA 0.555 4.888 4.340 -0.011 0.000 0.269 138 L C -1.385 175.515 176.870 0.049 0.000 1.005 138 L CA -1.688 53.177 54.840 0.043 0.000 0.819 138 L CB 1.084 43.182 42.059 0.065 0.000 1.311 138 L HN 0.475 nan 8.230 nan 0.000 0.423 139 P HA 0.062 nan 4.420 nan 0.000 0.218 139 P C 0.356 177.700 177.300 0.073 0.000 1.152 139 P CA 0.487 63.616 63.100 0.048 0.000 0.826 139 P CB 0.165 31.886 31.700 0.036 0.000 0.790 140 M N 0.122 119.786 119.600 0.107 0.000 2.249 140 M HA -0.017 4.457 4.480 -0.011 0.000 0.340 140 M C 0.786 177.178 176.300 0.154 0.000 1.166 140 M CA 0.723 56.126 55.300 0.171 0.000 1.115 140 M CB 0.309 33.088 32.600 0.298 0.000 1.606 140 M HN -0.231 nan 8.290 nan 0.000 0.448 141 D N -0.329 120.149 120.400 0.129 0.000 2.271 141 D HA -0.031 4.602 4.640 -0.011 0.000 0.206 141 D C 1.470 177.797 176.300 0.044 0.000 0.967 141 D CA 1.310 55.355 54.000 0.075 0.000 0.867 141 D CB 0.218 41.044 40.800 0.043 0.000 0.960 141 D HN 0.820 nan 8.370 nan 0.000 0.509 142 T N -2.252 112.344 114.554 0.071 0.000 3.160 142 T HA 0.104 4.447 4.350 -0.011 0.000 0.257 142 T C 0.317 174.796 174.700 -0.368 0.000 1.147 142 T CA 0.167 62.179 62.100 -0.147 0.000 1.064 142 T CB -0.242 68.585 68.868 -0.068 0.000 0.949 142 T HN -0.122 nan 8.240 nan 0.000 0.526 143 F N 0.409 120.387 119.950 0.046 0.000 2.588 143 F HA 0.691 5.211 4.527 -0.011 0.000 0.314 143 F C -0.118 175.698 175.800 0.027 0.000 1.069 143 F CA -1.398 56.636 58.000 0.056 0.000 0.931 143 F CB 2.374 41.429 39.000 0.091 0.000 1.260 143 F HN -0.192 nan 8.300 nan 0.000 0.465 144 K N 1.162 121.697 120.400 0.225 0.000 2.482 144 K HA 0.676 4.989 4.320 -0.011 0.000 0.251 144 K C -1.583 175.081 176.600 0.107 0.000 0.936 144 K CA -0.432 55.940 56.287 0.142 0.000 0.791 144 K CB 2.070 34.635 32.500 0.108 0.000 1.213 144 K HN 0.615 nan 8.250 nan 0.000 0.428 145 S N 2.910 118.660 115.700 0.084 0.000 2.536 145 S HA 0.729 5.192 4.470 -0.011 0.000 0.287 145 S C -1.751 172.894 174.600 0.074 0.000 1.101 145 S CA -0.572 57.623 58.200 -0.008 0.000 0.950 145 S CB 0.627 63.817 63.200 -0.017 0.000 1.056 145 S HN 0.556 nan 8.310 nan 0.000 0.481 146 Y N 1.601 121.911 120.300 0.017 0.000 2.689 146 Y HA 0.778 5.321 4.550 -0.011 0.000 0.333 146 Y C -0.980 174.921 175.900 0.002 0.000 1.190 146 Y CA -1.572 56.532 58.100 0.007 0.000 1.063 146 Y CB 0.523 38.986 38.460 0.005 0.000 1.294 146 Y HN 0.683 nan 8.280 nan 0.000 0.466 147 I N 0.508 121.234 120.570 0.260 0.000 2.562 147 I HA 0.748 4.912 4.170 -0.011 0.000 0.301 147 I C -1.568 174.670 176.117 0.202 0.000 1.003 147 I CA -1.097 60.290 61.300 0.146 0.000 1.127 147 I CB 2.084 40.124 38.000 0.067 0.000 1.304 147 I HN 0.609 nan 8.210 nan 0.000 0.446 148 L N 4.842 126.144 121.223 0.133 0.000 2.329 148 L HA 0.544 4.878 4.340 -0.011 0.000 0.279 148 L C -0.288 176.614 176.870 0.054 0.000 1.014 148 L CA -0.748 54.155 54.840 0.104 0.000 0.814 148 L CB 1.858 43.984 42.059 0.111 0.000 1.257 148 L HN 0.624 nan 8.230 nan 0.000 0.424 149 K N 3.336 123.759 120.400 0.037 0.000 2.347 149 K HA 0.376 4.690 4.320 -0.011 0.000 0.262 149 K C -0.909 175.705 176.600 0.025 0.000 1.052 149 K CA -0.333 55.969 56.287 0.025 0.000 0.946 149 K CB 1.189 33.696 32.500 0.012 0.000 1.220 149 K HN 0.510 nan 8.250 nan 0.000 0.450 150 E N 3.424 123.643 120.200 0.032 0.000 2.212 150 E HA 0.298 4.642 4.350 -0.011 0.000 0.270 150 E C -2.417 174.212 176.600 0.048 0.000 0.956 150 E CA -2.416 54.005 56.400 0.034 0.000 0.825 150 E CB 1.378 31.100 29.700 0.036 0.000 1.167 150 E HN 0.287 nan 8.360 nan 0.000 0.400 151 P HA -0.037 nan 4.420 nan 0.000 0.265 151 P C 0.479 177.833 177.300 0.091 0.000 1.193 151 P CA 0.135 63.285 63.100 0.083 0.000 0.765 151 P CB 0.786 32.538 31.700 0.086 0.000 0.823 152 I N 1.973 122.613 120.570 0.116 0.000 2.361 152 I HA -0.095 4.068 4.170 -0.011 0.000 0.251 152 I C 1.367 177.544 176.117 0.099 0.000 1.133 152 I CA 2.615 63.978 61.300 0.105 0.000 1.413 152 I CB -0.665 37.409 38.000 0.123 0.000 1.073 152 I HN 0.817 nan 8.210 nan 0.000 0.424 153 G N -1.105 107.761 108.800 0.110 0.000 2.055 153 G HA2 -0.119 3.834 3.960 -0.011 0.000 0.160 153 G HA3 -0.119 3.834 3.960 -0.011 0.000 0.160 153 G C -0.753 174.203 174.900 0.092 0.000 1.087 153 G CA -0.216 44.940 45.100 0.093 0.000 1.269 153 G HN 0.022 nan 8.290 nan 0.000 0.461 154 V N 2.129 122.087 119.914 0.074 0.000 2.383 154 V HA 0.570 4.684 4.120 -0.011 0.000 0.275 154 V C 0.675 176.813 176.094 0.074 0.000 1.036 154 V CA 0.043 62.374 62.300 0.053 0.000 0.889 154 V CB 0.784 32.621 31.823 0.022 0.000 0.985 154 V HN 1.377 nan 8.190 nan 0.000 0.459 155 V N 2.868 122.829 119.914 0.078 0.000 2.581 155 V HA 0.973 5.087 4.120 -0.011 0.000 0.303 155 V C 0.126 176.274 176.094 0.091 0.000 1.041 155 V CA -0.908 61.463 62.300 0.119 0.000 0.907 155 V CB 1.643 33.582 31.823 0.192 0.000 0.994 155 V HN 0.899 nan 8.190 nan 0.000 0.442 156 A N 5.333 128.222 122.820 0.115 0.000 2.260 156 A HA 0.813 5.127 4.320 -0.011 0.000 0.314 156 A C -0.853 176.816 177.584 0.142 0.000 1.257 156 A CA -0.477 51.623 52.037 0.104 0.000 0.871 156 A CB 0.533 19.591 19.000 0.098 0.000 1.166 156 A HN 0.802 nan 8.150 nan 0.000 0.522 157 L N 4.072 125.369 121.223 0.123 0.000 2.295 157 L HA 0.487 4.821 4.340 -0.011 0.000 0.281 157 L C -0.348 176.602 176.870 0.134 0.000 1.018 157 L CA -0.098 54.825 54.840 0.137 0.000 0.841 157 L CB 0.659 42.777 42.059 0.099 0.000 1.218 157 L HN 0.585 nan 8.230 nan 0.000 0.424 158 I N 3.062 123.734 120.570 0.170 0.000 2.362 158 I HA 0.533 4.696 4.170 -0.011 0.000 0.289 158 I C 0.030 176.182 176.117 0.058 0.000 0.994 158 I CA -0.356 61.056 61.300 0.185 0.000 1.158 158 I CB 1.892 40.112 38.000 0.367 0.000 1.315 158 I HN 0.591 nan 8.210 nan 0.000 0.451 159 T N 3.740 118.307 114.554 0.021 0.000 2.893 159 T HA 0.654 4.997 4.350 -0.011 0.000 0.291 159 T C -2.774 171.879 174.700 -0.079 0.000 1.028 159 T CA -2.035 60.029 62.100 -0.060 0.000 0.995 159 T CB 2.292 71.159 68.868 -0.000 0.000 1.051 159 T HN 0.224 nan 8.240 nan 0.000 0.470 160 P HA 0.294 nan 4.420 nan 0.000 0.281 160 P C 0.624 177.842 177.300 -0.138 0.000 1.281 160 P CA -0.867 62.078 63.100 -0.257 0.000 0.811 160 P CB 0.967 32.414 31.700 -0.421 0.000 1.154 161 W N 0.784 122.092 121.300 0.014 0.000 3.211 161 W HA 0.037 4.690 4.660 -0.012 0.000 0.292 161 W C 0.917 177.416 176.519 -0.033 0.000 1.268 161 W CA 0.191 57.536 57.345 -0.001 0.000 1.702 161 W CB -1.469 27.993 29.460 0.003 0.000 1.092 161 W HN 0.245 nan 8.180 nan 0.000 0.643 162 N N 1.957 120.519 118.700 -0.231 0.000 2.216 162 N HA -0.216 4.517 4.740 -0.011 0.000 0.183 162 N C -0.202 175.046 175.510 -0.437 0.000 1.017 162 N CA 1.027 53.918 53.050 -0.264 0.000 0.861 162 N CB -1.232 36.994 38.487 -0.436 0.000 0.986 162 N HN 0.216 nan 8.380 nan 0.000 0.428 163 Y N 0.073 120.269 120.300 -0.172 0.000 2.658 163 Y HA 0.433 4.976 4.550 -0.011 0.000 0.362 163 Y C -1.755 174.074 175.900 -0.118 0.000 1.017 163 Y CA -2.137 55.859 58.100 -0.174 0.000 1.134 163 Y CB 1.903 40.165 38.460 -0.329 0.000 1.144 163 Y HN 0.002 nan 8.280 nan 0.000 0.655 164 P HA -0.234 nan 4.420 nan 0.000 0.214 164 P C 1.690 179.097 177.300 0.179 0.000 1.163 164 P CA 1.462 64.624 63.100 0.103 0.000 0.883 164 P CB 0.225 31.983 31.700 0.096 0.000 0.788 165 F N -0.320 119.639 119.950 0.014 0.000 2.163 165 F HA -0.030 4.490 4.527 -0.011 0.000 0.297 165 F C 2.088 177.890 175.800 0.002 0.000 1.094 165 F CA 0.614 58.635 58.000 0.034 0.000 1.290 165 F CB -1.348 37.688 39.000 0.060 0.000 1.017 165 F HN -0.246 nan 8.300 nan 0.000 0.483 166 L N 0.010 121.262 121.223 0.047 0.000 2.017 166 L HA -0.211 4.122 4.340 -0.011 0.000 0.208 166 L C 2.239 178.855 176.870 -0.423 0.000 1.073 166 L CA 1.732 56.446 54.840 -0.211 0.000 0.745 166 L CB -0.845 41.057 42.059 -0.260 0.000 0.894 166 L HN -0.003 nan 8.230 nan 0.000 0.432 167 M N -0.706 118.640 119.600 -0.423 0.000 2.149 167 M HA -0.148 4.326 4.480 -0.011 0.000 0.261 167 M C 2.408 178.654 176.300 -0.091 0.000 1.064 167 M CA 1.758 56.813 55.300 -0.407 0.000 1.102 167 M CB -1.783 30.642 32.600 -0.292 0.000 1.369 167 M HN 0.424 nan 8.290 nan 0.000 0.408 168 A N -0.230 122.594 122.820 0.007 0.000 1.883 168 A HA -0.159 4.155 4.320 -0.011 0.000 0.217 168 A C 2.343 179.966 177.584 0.065 0.000 1.186 168 A CA 2.412 54.504 52.037 0.092 0.000 0.624 168 A CB -1.198 17.925 19.000 0.206 0.000 0.822 168 A HN 0.480 nan 8.150 nan 0.000 0.444 169 T N -1.563 112.995 114.554 0.006 0.000 2.788 169 T HA -0.180 4.164 4.350 -0.011 0.000 0.268 169 T C 1.463 176.129 174.700 -0.056 0.000 1.044 169 T CA 1.352 63.350 62.100 -0.170 0.000 1.139 169 T CB -0.363 68.316 68.868 -0.315 0.000 0.867 169 T HN 0.653 nan 8.240 nan 0.000 0.454 170 W N 2.191 123.388 121.300 -0.171 0.000 2.341 170 W HA -0.034 4.619 4.660 -0.012 0.000 0.283 170 W C 2.173 178.637 176.519 -0.091 0.000 1.215 170 W CA 0.583 57.864 57.345 -0.108 0.000 1.211 170 W CB -0.326 29.075 29.460 -0.099 0.000 1.131 170 W HN 0.349 nan 8.180 nan 0.000 0.552 171 K N -1.372 119.106 120.400 0.130 0.000 2.262 171 K HA 0.092 4.406 4.320 -0.011 0.000 0.200 171 K C 1.932 178.415 176.600 -0.196 0.000 1.058 171 K CA 0.610 56.931 56.287 0.056 0.000 0.974 171 K CB -0.390 32.192 32.500 0.137 0.000 0.910 171 K HN 0.029 nan 8.250 nan 0.000 0.484 172 I N 1.918 122.410 120.570 -0.130 0.000 2.142 172 I HA -0.285 3.879 4.170 -0.011 0.000 0.240 172 I C 2.598 178.610 176.117 -0.175 0.000 1.078 172 I CA 1.322 62.553 61.300 -0.116 0.000 1.343 172 I CB -0.421 37.613 38.000 0.056 0.000 1.046 172 I HN 0.125 nan 8.210 nan 0.000 0.405 173 A N 1.575 124.202 122.820 -0.321 0.000 1.859 173 A HA -0.175 4.138 4.320 -0.011 0.000 0.217 173 A C 0.071 177.455 177.584 -0.333 0.000 1.198 173 A CA 2.375 54.234 52.037 -0.296 0.000 0.629 173 A CB -2.184 16.561 19.000 -0.425 0.000 0.830 173 A HN 0.325 nan 8.150 nan 0.000 0.446 174 P HA -0.013 nan 4.420 nan 0.000 0.222 174 P C 1.535 178.614 177.300 -0.369 0.000 1.153 174 P CA 1.647 64.332 63.100 -0.692 0.000 0.798 174 P CB -0.120 31.099 31.700 -0.802 0.000 0.796 175 A N 0.784 123.215 122.820 -0.649 0.000 1.877 175 A HA -0.137 4.176 4.320 -0.011 0.000 0.216 175 A C 2.432 179.936 177.584 -0.134 0.000 1.186 175 A CA 1.467 53.099 52.037 -0.675 0.000 0.620 175 A CB -1.581 16.924 19.000 -0.827 0.000 0.822 175 A HN 0.101 nan 8.150 nan 0.000 0.443 176 L N -0.890 120.335 121.223 0.004 0.000 2.027 176 L HA -0.179 4.154 4.340 -0.011 0.000 0.206 176 L C 3.126 180.138 176.870 0.236 0.000 1.074 176 L CA 1.156 56.191 54.840 0.326 0.000 0.745 176 L CB -0.858 41.461 42.059 0.434 0.000 0.898 176 L HN 0.445 nan 8.230 nan 0.000 0.433 177 A N 0.396 123.278 122.820 0.103 0.000 1.948 177 A HA -0.206 4.108 4.320 -0.011 0.000 0.220 177 A C 2.446 180.021 177.584 -0.015 0.000 1.177 177 A CA 1.903 53.965 52.037 0.041 0.000 0.636 177 A CB -0.632 18.423 19.000 0.093 0.000 0.815 177 A HN 0.435 nan 8.150 nan 0.000 0.449 178 A N -2.114 120.714 122.820 0.014 0.000 2.119 178 A HA 0.369 4.683 4.320 -0.011 0.000 0.217 178 A C 1.887 179.474 177.584 0.004 0.000 1.153 178 A CA 1.411 53.467 52.037 0.032 0.000 0.692 178 A CB -0.841 18.225 19.000 0.110 0.000 0.799 178 A HN 1.985 nan 8.150 nan 0.000 0.458 179 G N -2.338 106.459 108.800 -0.004 0.000 2.131 179 G HA2 -0.220 3.733 3.960 -0.011 0.000 0.223 179 G HA3 -0.220 3.733 3.960 -0.011 0.000 0.223 179 G C 0.170 175.224 174.900 0.256 0.000 0.990 179 G CA -0.081 44.991 45.100 -0.047 0.000 0.671 179 G HN 0.578 nan 8.290 nan 0.000 0.521 180 C N 0.702 120.165 119.300 0.273 0.000 2.500 180 C HA 0.807 5.261 4.460 -0.011 0.000 0.367 180 C C 1.224 176.349 174.990 0.225 0.000 1.283 180 C CA 0.335 59.483 59.018 0.217 0.000 2.456 180 C CB 0.931 28.743 27.740 0.120 0.000 2.457 180 C HN 1.185 nan 8.230 nan 0.000 0.632 181 A N 1.162 124.035 122.820 0.089 0.000 2.305 181 A HA 0.804 5.118 4.320 -0.011 0.000 0.322 181 A C -0.258 177.308 177.584 -0.031 0.000 1.187 181 A CA -0.207 51.804 52.037 -0.042 0.000 0.825 181 A CB 0.619 19.574 19.000 -0.075 0.000 1.164 181 A HN 1.309 nan 8.150 nan 0.000 0.498 182 A N 1.552 124.335 122.820 -0.062 0.000 2.413 182 A HA 0.797 5.111 4.320 -0.011 0.000 0.307 182 A C -1.068 176.499 177.584 -0.028 0.000 1.087 182 A CA -0.444 51.574 52.037 -0.032 0.000 0.750 182 A CB 0.815 19.793 19.000 -0.037 0.000 1.296 182 A HN 0.712 nan 8.150 nan 0.000 0.423 183 I N 1.534 122.103 120.570 -0.003 0.000 2.410 183 I HA 0.351 4.515 4.170 -0.011 0.000 0.286 183 I C -0.667 175.474 176.117 0.039 0.000 1.009 183 I CA -0.222 61.081 61.300 0.005 0.000 1.111 183 I CB 1.718 39.709 38.000 -0.015 0.000 1.262 183 I HN 0.551 nan 8.210 nan 0.000 0.443 184 L N 7.162 128.418 121.223 0.054 0.000 2.276 184 L HA 0.541 4.874 4.340 -0.011 0.000 0.286 184 L C -0.367 176.549 176.870 0.078 0.000 1.061 184 L CA 0.036 54.920 54.840 0.074 0.000 0.807 184 L CB 0.485 42.596 42.059 0.086 0.000 1.177 184 L HN 0.367 nan 8.230 nan 0.000 0.429 185 K N 6.958 127.410 120.400 0.086 0.000 2.414 185 K HA 0.512 4.826 4.320 -0.011 0.000 0.251 185 K C -2.701 173.956 176.600 0.095 0.000 1.037 185 K CA -2.131 54.209 56.287 0.088 0.000 0.980 185 K CB 1.235 33.791 32.500 0.093 0.000 1.280 185 K HN 0.367 nan 8.250 nan 0.000 0.451 186 P HA 0.094 nan 4.420 nan 0.000 0.276 186 P C -0.359 177.004 177.300 0.105 0.000 1.252 186 P CA -0.444 62.711 63.100 0.091 0.000 0.802 186 P CB 0.692 32.441 31.700 0.082 0.000 1.035 187 S N 0.849 116.629 115.700 0.132 0.000 2.549 187 S HA -0.017 4.447 4.470 -0.011 0.000 0.286 187 S C 1.492 176.168 174.600 0.127 0.000 1.314 187 S CA -0.362 57.945 58.200 0.179 0.000 1.062 187 S CB -0.092 63.306 63.200 0.331 0.000 0.865 187 S HN 0.495 nan 8.310 nan 0.000 0.498 188 E N 4.715 124.973 120.200 0.097 0.000 2.331 188 E HA -0.174 4.170 4.350 -0.011 0.000 0.199 188 E C 1.409 178.019 176.600 0.016 0.000 1.008 188 E CA 1.137 57.564 56.400 0.045 0.000 0.843 188 E CB -0.322 29.394 29.700 0.026 0.000 0.761 188 E HN 0.767 nan 8.360 nan 0.000 0.507 189 L N 0.084 121.318 121.223 0.018 0.000 2.446 189 L HA 0.208 4.542 4.340 -0.011 0.000 0.219 189 L C 1.056 177.912 176.870 -0.025 0.000 1.116 189 L CA 0.573 55.367 54.840 -0.078 0.000 0.844 189 L CB 0.200 42.077 42.059 -0.304 0.000 0.970 189 L HN 0.092 nan 8.230 nan 0.000 0.457 190 A N -1.275 121.582 122.820 0.062 0.000 2.839 190 A HA 0.493 4.807 4.320 -0.011 0.000 0.303 190 A C 0.191 177.807 177.584 0.054 0.000 1.181 190 A CA -0.343 51.728 52.037 0.058 0.000 0.808 190 A CB 0.618 19.681 19.000 0.106 0.000 1.391 190 A HN -0.015 nan 8.150 nan 0.000 0.433 191 S N 0.126 115.838 115.700 0.021 0.000 2.578 191 S HA 0.036 4.499 4.470 -0.011 0.000 0.228 191 S C 1.934 176.521 174.600 -0.022 0.000 1.022 191 S CA 0.755 58.965 58.200 0.016 0.000 0.967 191 S CB 0.395 63.613 63.200 0.029 0.000 0.914 191 S HN 1.410 nan 8.310 nan 0.000 0.515 192 V N 2.160 122.046 119.914 -0.046 0.000 2.295 192 V HA -0.165 3.948 4.120 -0.011 0.000 0.246 192 V C 2.420 178.430 176.094 -0.140 0.000 1.049 192 V CA 2.390 64.643 62.300 -0.078 0.000 1.024 192 V CB -1.968 29.810 31.823 -0.075 0.000 0.648 192 V HN 0.601 nan 8.190 nan 0.000 0.447 193 T N -2.811 111.619 114.554 -0.206 0.000 2.857 193 T HA -0.187 4.156 4.350 -0.011 0.000 0.266 193 T C 1.963 176.336 174.700 -0.544 0.000 1.048 193 T CA 1.664 63.497 62.100 -0.446 0.000 1.139 193 T CB -1.363 67.143 68.868 -0.603 0.000 0.874 193 T HN 0.565 nan 8.240 nan 0.000 0.455 194 C N 0.941 120.072 119.300 -0.282 0.000 2.413 194 C HA 0.134 4.588 4.460 -0.011 0.000 0.277 194 C C 2.796 177.751 174.990 -0.059 0.000 1.265 194 C CA 0.325 59.275 59.018 -0.113 0.000 1.752 194 C CB -1.562 26.189 27.740 0.019 0.000 1.998 194 C HN 0.557 nan 8.230 nan 0.000 0.489 195 L N 0.423 121.626 121.223 -0.034 0.000 2.056 195 L HA -0.121 4.212 4.340 -0.011 0.000 0.207 195 L C 2.724 179.636 176.870 0.069 0.000 1.078 195 L CA 1.270 56.152 54.840 0.070 0.000 0.749 195 L CB -0.680 41.420 42.059 0.069 0.000 0.901 195 L HN 0.285 nan 8.230 nan 0.000 0.433 196 E N 0.014 120.174 120.200 -0.068 0.000 2.209 196 E HA -0.245 4.099 4.350 -0.011 0.000 0.196 196 E C 2.085 178.646 176.600 -0.064 0.000 0.993 196 E CA 0.971 57.327 56.400 -0.073 0.000 0.819 196 E CB -0.358 29.253 29.700 -0.148 0.000 0.745 196 E HN 0.277 nan 8.360 nan 0.000 0.477 197 L N 0.715 121.874 121.223 -0.108 0.000 2.127 197 L HA -0.077 4.256 4.340 -0.011 0.000 0.211 197 L C 2.078 178.820 176.870 -0.214 0.000 1.089 197 L CA 2.036 56.850 54.840 -0.044 0.000 0.757 197 L CB -0.869 41.250 42.059 0.099 0.000 0.899 197 L HN 0.122 nan 8.230 nan 0.000 0.434 198 G N -1.121 107.469 108.800 -0.351 0.000 2.446 198 G HA2 -0.358 3.596 3.960 -0.011 0.000 0.217 198 G HA3 -0.358 3.596 3.960 -0.011 0.000 0.217 198 G C 1.470 175.850 174.900 -0.865 0.000 1.168 198 G CA 0.888 45.304 45.100 -1.140 0.000 0.771 198 G HN 0.445 nan 8.290 nan 0.000 0.551 199 E N 0.770 120.935 120.200 -0.058 0.000 2.058 199 E HA -0.104 4.239 4.350 -0.011 0.000 0.194 199 E C 2.443 179.032 176.600 -0.018 0.000 0.997 199 E CA 0.936 57.420 56.400 0.140 0.000 0.801 199 E CB -0.469 29.373 29.700 0.237 0.000 0.746 199 E HN 0.523 nan 8.360 nan 0.000 0.450 200 I N -0.165 120.371 120.570 -0.056 0.000 2.208 200 I HA -0.389 3.775 4.170 -0.011 0.000 0.245 200 I C 2.383 178.461 176.117 -0.065 0.000 1.097 200 I CA 1.152 62.426 61.300 -0.044 0.000 1.363 200 I CB -0.313 37.668 38.000 -0.032 0.000 1.051 200 I HN 0.262 nan 8.210 nan 0.000 0.413 201 C N 0.318 119.529 119.300 -0.149 0.000 2.425 201 C HA -0.176 4.278 4.460 -0.011 0.000 0.277 201 C C 2.794 177.779 174.990 -0.008 0.000 1.280 201 C CA 0.841 59.800 59.018 -0.098 0.000 1.744 201 C CB -0.966 26.677 27.740 -0.163 0.000 1.989 201 C HN 0.431 nan 8.230 nan 0.000 0.491 202 K N 0.759 121.143 120.400 -0.026 0.000 2.001 202 K HA -0.132 4.182 4.320 -0.011 0.000 0.208 202 K C 2.024 178.663 176.600 0.065 0.000 1.048 202 K CA 1.313 57.638 56.287 0.063 0.000 0.932 202 K CB -0.158 32.395 32.500 0.088 0.000 0.715 202 K HN 0.527 nan 8.250 nan 0.000 0.437 203 E N -0.108 120.124 120.200 0.053 0.000 2.160 203 E HA -0.167 4.176 4.350 -0.011 0.000 0.195 203 E C 1.707 178.340 176.600 0.055 0.000 0.991 203 E CA 1.043 57.475 56.400 0.053 0.000 0.810 203 E CB 0.167 29.892 29.700 0.042 0.000 0.742 203 E HN 0.077 nan 8.360 nan 0.000 0.466 204 V N -0.211 119.740 119.914 0.062 0.000 3.406 204 V HA 0.038 4.151 4.120 -0.011 0.000 0.263 204 V C 1.203 177.402 176.094 0.174 0.000 1.172 204 V CA 0.949 63.307 62.300 0.097 0.000 1.140 204 V CB 0.155 32.037 31.823 0.099 0.000 0.784 204 V HN 0.506 nan 8.190 nan 0.000 0.467 205 G N 0.991 109.876 108.800 0.142 0.000 2.225 205 G HA2 -0.248 3.706 3.960 -0.011 0.000 0.264 205 G HA3 -0.248 3.706 3.960 -0.011 0.000 0.264 205 G C -0.096 174.915 174.900 0.185 0.000 1.060 205 G CA 0.371 45.566 45.100 0.158 0.000 0.833 205 G HN 0.416 nan 8.290 nan 0.000 0.498 206 L N 1.101 122.362 121.223 0.062 0.000 2.499 206 L HA 0.463 4.796 4.340 -0.011 0.000 0.273 206 L C -1.288 175.413 176.870 -0.283 0.000 1.195 206 L CA -1.142 53.552 54.840 -0.243 0.000 0.882 206 L CB 0.124 42.046 42.059 -0.227 0.000 1.133 206 L HN 0.049 nan 8.230 nan 0.000 0.483 207 P HA -0.007 nan 4.420 nan 0.000 0.261 207 P C -1.137 175.986 177.300 -0.294 0.000 1.173 207 P CA 0.010 62.944 63.100 -0.277 0.000 0.760 207 P CB 0.135 31.677 31.700 -0.263 0.000 0.783 208 R N 2.616 122.991 120.500 -0.208 0.000 2.585 208 R HA 0.271 4.605 4.340 -0.011 0.000 0.275 208 R C 1.021 177.166 176.300 -0.258 0.000 1.018 208 R CA 0.258 56.216 56.100 -0.236 0.000 1.072 208 R CB -0.878 29.305 30.300 -0.195 0.000 0.953 208 R HN 0.753 nan 8.270 nan 0.000 0.419 209 G N 1.267 109.890 108.800 -0.295 0.000 2.225 209 G HA2 -0.322 3.631 3.960 -0.011 0.000 0.254 209 G HA3 -0.322 3.631 3.960 -0.011 0.000 0.254 209 G C 0.661 175.401 174.900 -0.268 0.000 0.988 209 G CA 0.182 45.127 45.100 -0.257 0.000 0.625 209 G HN 0.451 nan 8.290 nan 0.000 0.527 210 V N -0.211 119.478 119.914 -0.375 0.000 2.427 210 V HA 0.248 4.361 4.120 -0.011 0.000 0.248 210 V C 1.133 177.028 176.094 -0.332 0.000 1.051 210 V CA 2.007 63.993 62.300 -0.523 0.000 1.048 210 V CB 0.013 31.186 31.823 -1.083 0.000 0.666 210 V HN 0.509 nan 8.190 nan 0.000 0.456 211 L N 1.118 122.212 121.223 -0.216 0.000 2.372 211 L HA 0.542 4.876 4.340 -0.011 0.000 0.274 211 L C -0.985 175.911 176.870 0.044 0.000 0.988 211 L CA -0.237 54.571 54.840 -0.053 0.000 0.833 211 L CB 1.440 43.502 42.059 0.004 0.000 1.236 211 L HN 0.175 nan 8.230 nan 0.000 0.410 212 N N 5.404 124.112 118.700 0.012 0.000 2.314 212 N HA 0.731 5.465 4.740 -0.011 0.000 0.304 212 N C -1.305 174.261 175.510 0.092 0.000 1.073 212 N CA -0.410 52.651 53.050 0.019 0.000 0.822 212 N CB 2.205 40.638 38.487 -0.089 0.000 1.280 212 N HN 0.451 nan 8.380 nan 0.000 0.489 213 I N 1.356 122.017 120.570 0.152 0.000 2.410 213 I HA 0.372 4.536 4.170 -0.011 0.000 0.286 213 I C -0.974 175.212 176.117 0.115 0.000 1.009 213 I CA -0.901 60.481 61.300 0.136 0.000 1.111 213 I CB 1.700 39.793 38.000 0.155 0.000 1.262 213 I HN 0.140 nan 8.210 nan 0.000 0.443 214 V N 5.338 125.302 119.914 0.082 0.000 2.349 214 V HA 0.353 4.466 4.120 -0.011 0.000 0.284 214 V C 0.254 176.389 176.094 0.068 0.000 1.014 214 V CA -0.437 61.904 62.300 0.067 0.000 0.826 214 V CB 1.904 33.751 31.823 0.039 0.000 1.009 214 V HN 0.857 nan 8.190 nan 0.000 0.431 215 T N 1.776 116.373 114.554 0.072 0.000 2.918 215 T HA 0.939 5.282 4.350 -0.011 0.000 0.283 215 T C 0.252 174.975 174.700 0.039 0.000 1.001 215 T CA 0.035 62.171 62.100 0.060 0.000 1.041 215 T CB 2.017 70.923 68.868 0.063 0.000 1.028 215 T HN 1.390 nan 8.240 nan 0.000 0.511 216 G N 0.406 109.222 108.800 0.027 0.000 2.369 216 G HA2 0.361 4.314 3.960 -0.011 0.000 0.293 216 G HA3 0.361 4.314 3.960 -0.011 0.000 0.293 216 G C -1.798 173.092 174.900 -0.017 0.000 1.301 216 G CA -1.198 43.901 45.100 -0.000 0.000 0.913 216 G HN 0.777 nan 8.290 nan 0.000 0.540 217 L N 1.754 122.932 121.223 -0.075 0.000 2.456 217 L HA 0.452 4.785 4.340 -0.011 0.000 0.272 217 L C 2.150 178.946 176.870 -0.124 0.000 1.189 217 L CA 1.142 55.903 54.840 -0.132 0.000 0.846 217 L CB 0.747 42.618 42.059 -0.313 0.000 1.111 217 L HN 1.059 nan 8.230 nan 0.000 0.475 218 G N 2.416 111.196 108.800 -0.033 0.000 2.440 218 G HA2 -0.256 3.698 3.960 -0.011 0.000 0.218 218 G HA3 -0.256 3.698 3.960 -0.011 0.000 0.218 218 G C 1.248 176.166 174.900 0.030 0.000 1.154 218 G CA 1.023 46.148 45.100 0.041 0.000 0.767 218 G HN 0.915 nan 8.290 nan 0.000 0.552 219 H N -0.441 118.654 119.070 0.042 0.000 2.551 219 H HA 0.279 4.828 4.556 -0.012 0.000 0.266 219 H C 1.523 176.868 175.328 0.028 0.000 0.977 219 H CA 0.988 57.053 56.048 0.029 0.000 1.163 219 H CB 0.226 30.001 29.762 0.022 0.000 1.381 219 H HN 0.450 nan 8.280 nan 0.000 0.581 220 E N 0.810 120.845 120.200 -0.275 0.000 2.184 220 E HA 0.217 4.561 4.350 -0.011 0.000 0.194 220 E C 2.382 178.955 176.600 -0.045 0.000 0.978 220 E CA 0.402 56.718 56.400 -0.140 0.000 0.998 220 E CB 0.084 29.658 29.700 -0.209 0.000 1.240 220 E HN 0.317 nan 8.360 nan 0.000 0.492 221 A N 1.358 124.149 122.820 -0.048 0.000 1.877 221 A HA -0.096 4.218 4.320 -0.011 0.000 0.216 221 A C 2.313 179.912 177.584 0.025 0.000 1.186 221 A CA 2.020 54.057 52.037 -0.000 0.000 0.620 221 A CB -1.341 17.662 19.000 0.005 0.000 0.822 221 A HN 0.375 nan 8.150 nan 0.000 0.443 222 G N -0.486 108.331 108.800 0.028 0.000 2.446 222 G HA2 -0.041 3.913 3.960 -0.011 0.000 0.217 222 G HA3 -0.041 3.913 3.960 -0.011 0.000 0.217 222 G C 1.771 176.700 174.900 0.048 0.000 1.168 222 G CA 1.692 46.826 45.100 0.056 0.000 0.771 222 G HN 0.832 nan 8.290 nan 0.000 0.551 223 A N 0.604 123.448 122.820 0.040 0.000 1.898 223 A HA 0.051 4.365 4.320 -0.011 0.000 0.216 223 A C 2.710 180.322 177.584 0.046 0.000 1.181 223 A CA 2.211 54.272 52.037 0.039 0.000 0.620 223 A CB -0.593 18.439 19.000 0.054 0.000 0.819 223 A HN 0.316 nan 8.150 nan 0.000 0.442 224 S N -0.442 115.289 115.700 0.051 0.000 2.382 224 S HA -0.132 4.331 4.470 -0.011 0.000 0.228 224 S C 1.836 176.497 174.600 0.101 0.000 1.027 224 S CA 1.414 59.656 58.200 0.070 0.000 0.991 224 S CB -0.387 62.852 63.200 0.066 0.000 0.823 224 S HN 0.462 nan 8.310 nan 0.000 0.469 225 L N 1.980 123.251 121.223 0.080 0.000 2.027 225 L HA 0.083 4.417 4.340 -0.011 0.000 0.206 225 L C 2.374 179.302 176.870 0.096 0.000 1.074 225 L CA 1.879 56.768 54.840 0.082 0.000 0.745 225 L CB -1.144 40.951 42.059 0.060 0.000 0.898 225 L HN 0.242 nan 8.230 nan 0.000 0.433 226 A N -1.135 121.728 122.820 0.072 0.000 1.972 226 A HA -0.167 4.146 4.320 -0.011 0.000 0.219 226 A C 2.346 179.968 177.584 0.063 0.000 1.169 226 A CA 1.771 53.843 52.037 0.057 0.000 0.635 226 A CB -0.905 18.105 19.000 0.017 0.000 0.810 226 A HN 0.641 nan 8.150 nan 0.000 0.446 227 S N -1.474 114.265 115.700 0.065 0.000 2.558 227 S HA 0.022 4.485 4.470 -0.011 0.000 0.217 227 S C 0.745 175.380 174.600 0.057 0.000 0.975 227 S CA -0.309 57.920 58.200 0.047 0.000 0.912 227 S CB -0.552 62.663 63.200 0.025 0.000 0.776 227 S HN 0.594 nan 8.310 nan 0.000 0.526 228 H N 4.027 123.108 119.070 0.019 0.000 3.004 228 H HA 0.146 4.704 4.556 0.003 0.000 0.316 228 H C -1.646 173.693 175.328 0.019 0.000 1.014 228 H CA -0.950 55.109 56.048 0.018 0.000 1.454 228 H CB 1.369 31.142 29.762 0.019 0.000 1.472 228 H HN 0.159 nan 8.280 nan 0.000 0.571 229 P HA -0.084 nan 4.420 nan 0.000 0.225 229 P C 0.359 177.731 177.300 0.120 0.000 1.148 229 P CA 0.876 63.973 63.100 -0.006 0.000 0.779 229 P CB 0.531 32.176 31.700 -0.093 0.000 0.780 230 D N -1.010 119.596 120.400 0.343 0.000 2.369 230 D HA 0.056 4.690 4.640 -0.011 0.000 0.211 230 D C 0.423 176.816 176.300 0.154 0.000 1.077 230 D CA 0.045 54.193 54.000 0.246 0.000 0.842 230 D CB 0.398 41.360 40.800 0.270 0.000 0.947 230 D HN -0.001 nan 8.370 nan 0.000 0.509 231 V N 2.307 122.321 119.914 0.166 0.000 2.521 231 V HA -0.028 4.086 4.120 -0.011 0.000 0.286 231 V C 1.212 177.361 176.094 0.092 0.000 1.034 231 V CA 0.358 62.716 62.300 0.096 0.000 1.045 231 V CB 1.452 33.335 31.823 0.100 0.000 0.974 231 V HN 0.017 nan 8.190 nan 0.000 0.480 232 D N 3.305 123.755 120.400 0.083 0.000 2.271 232 D HA 0.092 4.726 4.640 -0.011 0.000 0.206 232 D C 0.711 177.064 176.300 0.088 0.000 0.967 232 D CA 0.775 54.824 54.000 0.081 0.000 0.867 232 D CB 0.727 41.575 40.800 0.080 0.000 0.960 232 D HN 0.533 nan 8.370 nan 0.000 0.509 233 K N 0.372 120.834 120.400 0.104 0.000 2.557 233 K HA 0.400 4.713 4.320 -0.011 0.000 0.261 233 K C -1.886 174.791 176.600 0.128 0.000 0.932 233 K CA -0.525 55.829 56.287 0.111 0.000 0.829 233 K CB 1.795 34.366 32.500 0.118 0.000 1.358 233 K HN -0.227 nan 8.250 nan 0.000 0.430 234 I N 2.151 122.793 120.570 0.120 0.000 2.362 234 I HA 0.249 4.413 4.170 -0.011 0.000 0.289 234 I C -0.394 175.815 176.117 0.154 0.000 0.994 234 I CA -0.758 60.623 61.300 0.136 0.000 1.158 234 I CB 1.958 40.023 38.000 0.108 0.000 1.315 234 I HN 0.422 nan 8.210 nan 0.000 0.451 235 S N 6.955 122.775 115.700 0.199 0.000 2.438 235 S HA 0.577 5.041 4.470 -0.011 0.000 0.316 235 S C -0.998 173.746 174.600 0.239 0.000 1.084 235 S CA -0.412 57.907 58.200 0.198 0.000 1.107 235 S CB 0.387 63.740 63.200 0.255 0.000 0.981 235 S HN 0.405 nan 8.310 nan 0.000 0.466 236 F N 3.896 123.869 119.950 0.039 0.000 2.532 236 F HA 0.702 5.223 4.527 -0.010 0.000 0.321 236 F C -0.492 175.318 175.800 0.017 0.000 1.089 236 F CA -0.220 57.795 58.000 0.025 0.000 0.926 236 F CB 2.178 41.180 39.000 0.003 0.000 1.168 236 F HN 0.435 nan 8.300 nan 0.000 0.459 237 T N 4.085 118.067 114.554 -0.954 0.000 2.937 237 T HA 0.774 5.118 4.350 -0.011 0.000 0.297 237 T C -0.314 173.647 174.700 -1.232 0.000 0.991 237 T CA -0.291 61.321 62.100 -0.813 0.000 0.990 237 T CB 1.178 69.849 68.868 -0.328 0.000 0.991 237 T HN 1.151 nan 8.240 nan 0.000 0.440 238 G N 1.817 110.071 108.800 -0.909 0.000 2.367 238 G HA2 0.431 4.384 3.960 -0.011 0.000 0.272 238 G HA3 0.431 4.384 3.960 -0.011 0.000 0.272 238 G C -0.491 174.352 174.900 -0.094 0.000 1.271 238 G CA -0.216 44.576 45.100 -0.513 0.000 0.893 238 G HN 1.029 nan 8.290 nan 0.000 0.485 239 S N -0.041 115.708 115.700 0.082 0.000 2.579 239 S HA 0.437 4.901 4.470 -0.011 0.000 0.275 239 S C 1.491 176.212 174.600 0.201 0.000 1.345 239 S CA 1.002 59.252 58.200 0.082 0.000 1.031 239 S CB 1.442 64.680 63.200 0.064 0.000 0.892 239 S HN 1.089 nan 8.310 nan 0.000 0.529 240 S N 1.964 117.762 115.700 0.163 0.000 2.368 240 S HA -0.079 4.385 4.470 -0.011 0.000 0.225 240 S C 2.285 176.951 174.600 0.110 0.000 1.030 240 S CA 1.257 59.562 58.200 0.174 0.000 0.999 240 S CB -1.063 62.270 63.200 0.221 0.000 0.844 240 S HN 0.928 nan 8.310 nan 0.000 0.459 241 A N 0.955 123.828 122.820 0.088 0.000 1.902 241 A HA -0.108 4.205 4.320 -0.011 0.000 0.217 241 A C 2.325 179.914 177.584 0.007 0.000 1.181 241 A CA 2.096 54.160 52.037 0.045 0.000 0.623 241 A CB -1.277 17.749 19.000 0.044 0.000 0.818 241 A HN 0.498 nan 8.150 nan 0.000 0.443 242 T N -0.294 114.268 114.554 0.014 0.000 2.777 242 T HA 0.002 4.346 4.350 -0.011 0.000 0.266 242 T C 1.984 176.477 174.700 -0.346 0.000 1.040 242 T CA 1.255 63.295 62.100 -0.101 0.000 1.141 242 T CB -0.623 68.246 68.868 0.003 0.000 0.868 242 T HN 0.577 nan 8.240 nan 0.000 0.444 243 G N 0.754 109.399 108.800 -0.258 0.000 2.442 243 G HA2 -0.237 3.717 3.960 -0.011 0.000 0.219 243 G HA3 -0.237 3.717 3.960 -0.011 0.000 0.219 243 G C 1.851 176.658 174.900 -0.154 0.000 1.141 243 G CA 1.278 46.208 45.100 -0.283 0.000 0.763 243 G HN 0.520 nan 8.290 nan 0.000 0.554 244 S N -0.023 115.640 115.700 -0.062 0.000 2.368 244 S HA -0.060 4.403 4.470 -0.011 0.000 0.224 244 S C 2.333 176.903 174.600 -0.050 0.000 1.029 244 S CA 1.751 59.937 58.200 -0.024 0.000 0.988 244 S CB -0.234 62.968 63.200 0.003 0.000 0.838 244 S HN 0.445 nan 8.310 nan 0.000 0.462 245 K N 0.293 120.642 120.400 -0.084 0.000 2.097 245 K HA 0.099 4.412 4.320 -0.011 0.000 0.205 245 K C 1.961 178.501 176.600 -0.101 0.000 1.050 245 K CA 1.339 57.580 56.287 -0.078 0.000 0.938 245 K CB -0.209 32.247 32.500 -0.073 0.000 0.718 245 K HN 0.412 nan 8.250 nan 0.000 0.442 246 I N 0.741 121.199 120.570 -0.187 0.000 2.252 246 I HA -0.257 3.906 4.170 -0.011 0.000 0.245 246 I C 2.524 178.592 176.117 -0.082 0.000 1.102 246 I CA 1.020 62.210 61.300 -0.184 0.000 1.385 246 I CB -0.059 37.714 38.000 -0.379 0.000 1.064 246 I HN 0.228 nan 8.210 nan 0.000 0.414 247 M N 0.131 119.697 119.600 -0.057 0.000 2.175 247 M HA -0.195 4.278 4.480 -0.011 0.000 0.264 247 M C 2.264 178.576 176.300 0.021 0.000 1.063 247 M CA 1.770 57.083 55.300 0.021 0.000 1.119 247 M CB -0.169 32.477 32.600 0.078 0.000 1.377 247 M HN 0.186 nan 8.290 nan 0.000 0.415 248 T N 0.135 114.690 114.554 0.001 0.000 2.746 248 T HA -0.137 4.207 4.350 -0.011 0.000 0.267 248 T C 1.587 176.288 174.700 0.001 0.000 1.039 248 T CA 2.010 64.111 62.100 0.002 0.000 1.142 248 T CB -0.469 68.396 68.868 -0.006 0.000 0.866 248 T HN 0.469 nan 8.240 nan 0.000 0.444 249 T N 2.009 116.559 114.554 -0.008 0.000 2.701 249 T HA 0.001 4.344 4.350 -0.011 0.000 0.263 249 T C 2.447 177.153 174.700 0.011 0.000 1.040 249 T CA 1.155 63.254 62.100 -0.002 0.000 1.147 249 T CB -0.641 68.222 68.868 -0.009 0.000 0.865 249 T HN 0.423 nan 8.240 nan 0.000 0.426 250 A N 1.559 124.389 122.820 0.017 0.000 1.948 250 A HA 0.015 4.329 4.320 -0.011 0.000 0.220 250 A C 2.599 180.202 177.584 0.031 0.000 1.177 250 A CA 1.986 54.043 52.037 0.033 0.000 0.636 250 A CB -1.087 17.942 19.000 0.048 0.000 0.815 250 A HN 0.528 nan 8.150 nan 0.000 0.449 251 A N -1.352 121.484 122.820 0.027 0.000 2.019 251 A HA -0.165 4.149 4.320 -0.011 0.000 0.219 251 A C 2.030 179.623 177.584 0.014 0.000 1.164 251 A CA 1.542 53.592 52.037 0.022 0.000 0.644 251 A CB -0.409 18.603 19.000 0.019 0.000 0.805 251 A HN 0.512 nan 8.150 nan 0.000 0.449 252 Q N -0.574 119.233 119.800 0.012 0.000 2.135 252 Q HA -0.080 4.253 4.340 -0.011 0.000 0.204 252 Q C 1.063 177.067 176.000 0.008 0.000 0.981 252 Q CA 1.269 57.076 55.803 0.007 0.000 0.856 252 Q CB -0.216 28.524 28.738 0.004 0.000 0.902 252 Q HN 0.708 nan 8.270 nan 0.000 0.425 253 L N -0.589 120.642 121.223 0.013 0.000 3.289 253 L HA 0.171 4.505 4.340 -0.011 0.000 0.291 253 L C 0.221 177.103 176.870 0.021 0.000 1.279 253 L CA -0.412 54.437 54.840 0.015 0.000 1.025 253 L CB 1.250 43.318 42.059 0.016 0.000 1.413 253 L HN -0.284 nan 8.230 nan 0.000 0.593 254 V N 0.638 120.565 119.914 0.021 0.000 5.479 254 V HA -0.316 3.798 4.120 -0.011 0.000 0.289 254 V C 0.637 176.750 176.094 0.032 0.000 0.595 254 V CA 1.225 63.539 62.300 0.023 0.000 0.649 254 V CB -2.012 29.820 31.823 0.014 0.000 0.390 254 V HN 0.518 nan 8.190 nan 0.000 0.974 255 K N 2.273 122.698 120.400 0.041 0.000 2.205 255 K HA 0.428 4.742 4.320 -0.011 0.000 0.279 255 K C -1.867 174.772 176.600 0.065 0.000 1.027 255 K CA -1.478 54.841 56.287 0.053 0.000 0.932 255 K CB 0.949 33.484 32.500 0.059 0.000 1.032 255 K HN 0.262 nan 8.250 nan 0.000 0.466 256 P HA 0.110 nan 4.420 nan 0.000 0.272 256 P C -0.703 176.661 177.300 0.107 0.000 1.223 256 P CA -0.334 62.817 63.100 0.085 0.000 0.784 256 P CB 0.940 32.681 31.700 0.068 0.000 0.923 257 V N 1.307 121.314 119.914 0.154 0.000 2.971 257 V HA 0.476 4.590 4.120 -0.011 0.000 0.309 257 V C -0.605 175.593 176.094 0.174 0.000 1.130 257 V CA -0.421 61.970 62.300 0.152 0.000 0.964 257 V CB 2.524 34.439 31.823 0.153 0.000 1.029 257 V HN 0.843 nan 8.190 nan 0.000 0.427 258 S N 5.855 121.592 115.700 0.061 0.000 2.521 258 S HA 0.850 5.314 4.470 -0.011 0.000 0.295 258 S C -1.307 173.220 174.600 -0.122 0.000 1.098 258 S CA -0.696 57.483 58.200 -0.035 0.000 0.999 258 S CB 1.514 64.712 63.200 -0.003 0.000 1.034 258 S HN 0.576 nan 8.310 nan 0.000 0.483 259 L N 2.364 123.366 121.223 -0.367 0.000 2.372 259 L HA 0.559 4.892 4.340 -0.011 0.000 0.274 259 L C -0.256 176.529 176.870 -0.141 0.000 0.988 259 L CA -0.395 54.306 54.840 -0.231 0.000 0.833 259 L CB 1.892 43.708 42.059 -0.406 0.000 1.236 259 L HN 0.809 nan 8.230 nan 0.000 0.410 260 E N 4.822 125.006 120.200 -0.026 0.000 2.073 260 E HA 0.551 4.894 4.350 -0.011 0.000 0.269 260 E C -1.122 175.472 176.600 -0.011 0.000 0.917 260 E CA -0.408 55.999 56.400 0.012 0.000 0.757 260 E CB 1.000 30.759 29.700 0.098 0.000 1.111 260 E HN 0.528 nan 8.360 nan 0.000 0.410 261 L N 2.330 123.572 121.223 0.032 0.000 2.585 261 L HA 0.629 4.962 4.340 -0.011 0.000 0.260 261 L C 1.284 178.162 176.870 0.013 0.000 1.085 261 L CA -1.027 53.849 54.840 0.059 0.000 0.913 261 L CB 0.392 42.540 42.059 0.149 0.000 1.638 261 L HN 0.571 nan 8.230 nan 0.000 0.531 262 G N -1.334 107.454 108.800 -0.019 0.000 2.468 262 G HA2 0.506 4.460 3.960 -0.011 0.000 0.264 262 G HA3 0.506 4.460 3.960 -0.011 0.000 0.264 262 G C -0.359 174.285 174.900 -0.426 0.000 1.460 262 G CA 0.281 45.258 45.100 -0.205 0.000 1.060 262 G HN 0.886 nan 8.290 nan 0.000 0.543 263 G N -2.318 106.021 108.800 -0.769 0.000 2.523 263 G HA2 0.472 4.426 3.960 -0.011 0.000 0.291 263 G HA3 0.472 4.426 3.960 -0.011 0.000 0.291 263 G C -1.555 172.910 174.900 -0.724 0.000 1.450 263 G CA -0.590 43.995 45.100 -0.858 0.000 0.790 263 G HN 0.542 nan 8.290 nan 0.000 0.496 264 K N 0.759 120.883 120.400 -0.459 0.000 2.842 264 K HA 0.531 4.845 4.320 -0.011 0.000 0.176 264 K C -0.085 176.397 176.600 -0.197 0.000 1.080 264 K CA -0.311 55.820 56.287 -0.260 0.000 0.954 264 K CB 0.430 32.818 32.500 -0.187 0.000 1.203 264 K HN 0.426 nan 8.250 nan 0.000 0.611 265 S N 3.517 119.135 115.700 -0.138 0.000 2.549 265 S HA 0.331 4.795 4.470 -0.011 0.000 0.279 265 S C -2.385 172.166 174.600 -0.081 0.000 1.321 265 S CA -0.869 57.282 58.200 -0.081 0.000 1.054 265 S CB 0.651 63.855 63.200 0.005 0.000 0.899 265 S HN 0.404 nan 8.310 nan 0.000 0.497 266 P HA 0.452 nan 4.420 nan 0.000 0.290 266 P C -0.925 176.378 177.300 0.006 0.000 1.275 266 P CA -0.650 62.413 63.100 -0.062 0.000 0.841 266 P CB 0.837 32.495 31.700 -0.070 0.000 1.042 267 I N 2.442 123.025 120.570 0.022 0.000 2.411 267 I HA 0.261 4.425 4.170 -0.011 0.000 0.284 267 I C -1.094 175.042 176.117 0.032 0.000 1.012 267 I CA -1.075 60.252 61.300 0.046 0.000 1.119 267 I CB 1.254 39.293 38.000 0.065 0.000 1.261 267 I HN -0.048 nan 8.210 nan 0.000 0.448 268 V N 7.971 127.888 119.914 0.006 0.000 2.383 268 V HA 0.324 4.438 4.120 -0.011 0.000 0.275 268 V C -0.094 175.981 176.094 -0.031 0.000 1.036 268 V CA -0.484 61.783 62.300 -0.056 0.000 0.889 268 V CB 1.315 33.058 31.823 -0.133 0.000 0.985 268 V HN 0.454 nan 8.190 nan 0.000 0.459 269 V N 6.242 126.121 119.914 -0.057 0.000 2.350 269 V HA 0.468 4.582 4.120 -0.011 0.000 0.285 269 V C -0.272 175.762 176.094 -0.099 0.000 1.014 269 V CA -0.476 61.762 62.300 -0.104 0.000 0.831 269 V CB 1.086 32.694 31.823 -0.358 0.000 1.000 269 V HN 0.619 nan 8.190 nan 0.000 0.433 270 F N 2.914 122.914 119.950 0.082 0.000 2.368 270 F HA 0.308 4.828 4.527 -0.011 0.000 0.315 270 F C 1.814 177.572 175.800 -0.070 0.000 1.145 270 F CA -0.322 57.731 58.000 0.088 0.000 1.095 270 F CB 0.830 39.883 39.000 0.089 0.000 1.286 270 F HN 0.633 nan 8.300 nan 0.000 0.530 271 E N 0.904 121.141 120.200 0.060 0.000 2.204 271 E HA -0.183 4.160 4.350 -0.011 0.000 0.194 271 E C 0.108 176.698 176.600 -0.016 0.000 0.989 271 E CA 1.018 57.375 56.400 -0.072 0.000 0.824 271 E CB -0.896 28.654 29.700 -0.250 0.000 0.756 271 E HN 0.650 nan 8.360 nan 0.000 0.477 272 D N 2.113 122.525 120.400 0.019 0.000 2.713 272 D HA 0.158 4.791 4.640 -0.011 0.000 0.229 272 D C 0.353 176.670 176.300 0.029 0.000 1.136 272 D CA -0.569 53.437 54.000 0.011 0.000 1.010 272 D CB 0.080 40.873 40.800 -0.010 0.000 1.084 272 D HN 0.067 nan 8.370 nan 0.000 0.495 273 V N -2.366 117.568 119.914 0.034 0.000 3.007 273 V HA 0.431 4.544 4.120 -0.011 0.000 0.311 273 V C -0.420 175.716 176.094 0.072 0.000 1.120 273 V CA -1.212 61.118 62.300 0.049 0.000 0.980 273 V CB 2.242 34.088 31.823 0.038 0.000 1.033 273 V HN 0.116 nan 8.190 nan 0.000 0.429 274 D N 2.094 122.546 120.400 0.088 0.000 2.342 274 D HA 0.163 4.796 4.640 -0.011 0.000 0.260 274 D C 0.987 177.380 176.300 0.156 0.000 1.278 274 D CA 0.124 54.190 54.000 0.110 0.000 0.910 274 D CB 1.219 42.082 40.800 0.104 0.000 1.079 274 D HN 0.568 nan 8.370 nan 0.000 0.496 275 L N 3.799 125.132 121.223 0.183 0.000 2.042 275 L HA -0.184 4.150 4.340 -0.011 0.000 0.210 275 L C 2.132 179.172 176.870 0.282 0.000 1.076 275 L CA 1.331 56.347 54.840 0.293 0.000 0.749 275 L CB -0.331 41.900 42.059 0.287 0.000 0.893 275 L HN 0.416 nan 8.230 nan 0.000 0.432 276 D N -0.258 120.275 120.400 0.221 0.000 2.117 276 D HA -0.151 4.483 4.640 -0.011 0.000 0.198 276 D C 2.174 178.523 176.300 0.080 0.000 0.982 276 D CA 1.057 55.205 54.000 0.246 0.000 0.828 276 D CB 0.021 41.015 40.800 0.323 0.000 0.967 276 D HN 0.360 nan 8.370 nan 0.000 0.464 277 K N 0.589 121.048 120.400 0.099 0.000 2.097 277 K HA -0.072 4.242 4.320 -0.011 0.000 0.206 277 K C 2.207 178.848 176.600 0.067 0.000 1.049 277 K CA 0.540 56.853 56.287 0.043 0.000 0.933 277 K CB 0.069 32.640 32.500 0.117 0.000 0.717 277 K HN -0.032 nan 8.250 nan 0.000 0.442 278 V N 1.061 121.080 119.914 0.175 0.000 2.548 278 V HA -0.178 3.935 4.120 -0.011 0.000 0.249 278 V C 2.247 178.479 176.094 0.230 0.000 1.055 278 V CA 1.758 64.225 62.300 0.277 0.000 1.065 278 V CB -0.433 31.552 31.823 0.269 0.000 0.681 278 V HN 0.324 nan 8.190 nan 0.000 0.462 279 A N -0.089 122.759 122.820 0.046 0.000 1.908 279 A HA -0.297 4.016 4.320 -0.011 0.000 0.218 279 A C 2.272 179.469 177.584 -0.646 0.000 1.181 279 A CA 2.147 53.961 52.037 -0.373 0.000 0.627 279 A CB -0.482 18.179 19.000 -0.565 0.000 0.818 279 A HN 0.636 nan 8.150 nan 0.000 0.445 280 E N -1.374 118.237 120.200 -0.981 0.000 2.077 280 E HA -0.232 4.112 4.350 -0.011 0.000 0.193 280 E C 1.819 178.153 176.600 -0.445 0.000 0.989 280 E CA 1.233 57.028 56.400 -1.007 0.000 0.800 280 E CB -0.264 28.728 29.700 -1.180 0.000 0.746 280 E HN 0.794 nan 8.360 nan 0.000 0.452 281 W N 0.705 121.839 121.300 -0.276 0.000 2.363 281 W HA -0.190 4.464 4.660 -0.011 0.000 0.296 281 W C 2.839 179.317 176.519 -0.069 0.000 1.212 281 W CA 1.805 59.058 57.345 -0.154 0.000 1.260 281 W CB -0.348 29.036 29.460 -0.127 0.000 1.131 281 W HN 0.265 nan 8.180 nan 0.000 0.530 282 T N -2.869 111.782 114.554 0.161 0.000 2.942 282 T HA -0.120 4.223 4.350 -0.011 0.000 0.265 282 T C 1.710 176.350 174.700 -0.099 0.000 1.062 282 T CA 1.347 63.495 62.100 0.080 0.000 1.139 282 T CB -0.743 68.229 68.868 0.172 0.000 0.883 282 T HN -0.057 nan 8.240 nan 0.000 0.468 283 V N 0.523 120.355 119.914 -0.138 0.000 2.358 283 V HA 0.032 4.145 4.120 -0.011 0.000 0.246 283 V C 2.149 178.184 176.094 -0.099 0.000 1.047 283 V CA 1.810 63.977 62.300 -0.222 0.000 1.035 283 V CB -0.839 31.007 31.823 0.039 0.000 0.658 283 V HN 0.565 nan 8.190 nan 0.000 0.452 284 F N 1.593 121.467 119.950 -0.127 0.000 2.102 284 F HA -0.097 4.424 4.527 -0.011 0.000 0.298 284 F C 2.207 177.974 175.800 -0.054 0.000 1.105 284 F CA 1.842 59.796 58.000 -0.077 0.000 1.239 284 F CB -0.632 38.240 39.000 -0.213 0.000 0.991 284 F HN 0.193 nan 8.300 nan 0.000 0.474 285 G N -1.568 107.266 108.800 0.056 0.000 2.498 285 G HA2 -0.276 3.677 3.960 -0.011 0.000 0.219 285 G HA3 -0.276 3.677 3.960 -0.011 0.000 0.219 285 G C 1.507 176.330 174.900 -0.128 0.000 1.119 285 G CA 1.004 46.074 45.100 -0.050 0.000 0.766 285 G HN 0.546 nan 8.290 nan 0.000 0.552 286 C N -1.686 117.467 119.300 -0.245 0.000 2.735 286 C HA 0.491 4.944 4.460 -0.011 0.000 0.444 286 C C 2.041 176.953 174.990 -0.130 0.000 1.331 286 C CA -0.097 58.739 59.018 -0.303 0.000 2.225 286 C CB -0.422 26.961 27.740 -0.594 0.000 2.917 286 C HN 0.389 nan 8.230 nan 0.000 0.567 287 F N -0.932 119.020 119.950 0.004 0.000 2.720 287 F HA 0.292 4.813 4.527 -0.011 0.000 0.301 287 F C 0.852 176.636 175.800 -0.026 0.000 1.103 287 F CA -0.658 57.343 58.000 0.002 0.000 1.291 287 F CB -0.037 38.992 39.000 0.048 0.000 1.086 287 F HN 0.064 nan 8.300 nan 0.000 0.592 288 F N 1.937 121.801 119.950 -0.142 0.000 2.553 288 F HA 0.020 4.541 4.527 -0.011 0.000 0.356 288 F C 1.399 177.075 175.800 -0.208 0.000 1.142 288 F CA 0.633 58.454 58.000 -0.298 0.000 1.322 288 F CB 0.459 38.990 39.000 -0.782 0.000 1.126 288 F HN 0.038 nan 8.300 nan 0.000 0.599 289 T N 3.955 118.031 114.554 -0.795 0.000 4.096 289 T HA -0.283 4.061 4.350 -0.011 0.000 0.343 289 T C -0.074 174.423 174.700 -0.338 0.000 0.756 289 T CA 0.685 62.416 62.100 -0.615 0.000 1.914 289 T CB -2.064 66.438 68.868 -0.610 0.000 1.873 289 T HN 0.825 nan 8.240 nan 0.000 0.850 290 N N -1.224 117.344 118.700 -0.221 0.000 2.721 290 N HA -0.237 4.496 4.740 -0.011 0.000 0.249 290 N C 1.110 176.574 175.510 -0.076 0.000 1.072 290 N CA 2.075 55.064 53.050 -0.102 0.000 0.710 290 N CB -1.709 36.718 38.487 -0.100 0.000 0.993 290 N HN 1.726 nan 8.380 nan 0.000 0.547 291 G N -0.881 107.882 108.800 -0.060 0.000 2.155 291 G HA2 -0.380 3.574 3.960 -0.011 0.000 0.257 291 G HA3 -0.380 3.574 3.960 -0.011 0.000 0.257 291 G C 0.103 174.804 174.900 -0.331 0.000 0.983 291 G CA 0.671 45.732 45.100 -0.065 0.000 0.676 291 G HN 0.581 nan 8.290 nan 0.000 0.528 292 Q N -0.025 119.477 119.800 -0.496 0.000 3.041 292 Q HA 0.542 4.876 4.340 -0.011 0.000 0.372 292 Q C 0.333 175.798 176.000 -0.892 0.000 1.241 292 Q CA -0.029 55.102 55.803 -1.120 0.000 1.010 292 Q CB 0.229 28.598 28.738 -0.614 0.000 1.467 292 Q HN 0.655 nan 8.270 nan 0.000 0.462 293 I N -1.488 118.757 120.570 -0.542 0.000 2.441 293 I HA 0.166 4.329 4.170 -0.011 0.000 0.295 293 I C 0.821 177.012 176.117 0.123 0.000 0.994 293 I CA -0.837 60.434 61.300 -0.048 0.000 1.144 293 I CB 1.659 39.707 38.000 0.080 0.000 1.314 293 I HN 0.309 nan 8.210 nan 0.000 0.445 294 C N 1.789 121.260 119.300 0.286 0.000 2.413 294 C HA -0.131 4.322 4.460 -0.011 0.000 0.276 294 C C 2.377 177.485 174.990 0.196 0.000 1.248 294 C CA 1.576 60.768 59.018 0.290 0.000 1.742 294 C CB -0.876 27.010 27.740 0.244 0.000 2.017 294 C HN 0.937 nan 8.230 nan 0.000 0.481 295 S N 0.446 116.309 115.700 0.273 0.000 2.582 295 S HA 0.504 4.968 4.470 -0.011 0.000 0.234 295 S C 0.493 175.226 174.600 0.223 0.000 0.961 295 S CA 0.252 58.600 58.200 0.247 0.000 0.953 295 S CB -0.344 63.104 63.200 0.413 0.000 0.800 295 S HN 0.547 nan 8.310 nan 0.000 0.471 296 A N 2.787 125.686 122.820 0.132 0.000 2.591 296 A HA 0.327 4.641 4.320 -0.011 0.000 0.244 296 A C 0.968 178.574 177.584 0.037 0.000 1.031 296 A CA 0.424 52.493 52.037 0.054 0.000 0.767 296 A CB -0.436 18.565 19.000 0.002 0.000 0.942 296 A HN 0.696 nan 8.150 nan 0.000 0.514 297 T N 1.198 115.769 114.554 0.028 0.000 3.781 297 T HA 0.327 4.671 4.350 -0.011 0.000 0.286 297 T C 0.915 175.598 174.700 -0.029 0.000 1.277 297 T CA 0.065 62.176 62.100 0.019 0.000 1.136 297 T CB -0.322 68.577 68.868 0.051 0.000 1.202 297 T HN 0.968 nan 8.240 nan 0.000 0.884 298 S N 1.682 117.357 115.700 -0.042 0.000 2.575 298 S HA 0.201 4.664 4.470 -0.011 0.000 0.215 298 S C 0.661 175.239 174.600 -0.037 0.000 0.966 298 S CA -0.737 57.442 58.200 -0.036 0.000 0.911 298 S CB -0.043 63.144 63.200 -0.021 0.000 0.780 298 S HN 0.619 nan 8.310 nan 0.000 0.514 299 R N 1.246 121.703 120.500 -0.072 0.000 2.412 299 R HA 0.399 4.732 4.340 -0.011 0.000 0.304 299 R C -1.283 175.041 176.300 0.039 0.000 1.066 299 R CA -0.375 55.673 56.100 -0.086 0.000 0.923 299 R CB 1.277 31.325 30.300 -0.420 0.000 1.156 299 R HN 0.323 nan 8.270 nan 0.000 0.513 300 L N 5.196 126.504 121.223 0.142 0.000 2.319 300 L HA 0.402 4.736 4.340 -0.011 0.000 0.280 300 L C -0.591 176.418 176.870 0.231 0.000 1.099 300 L CA -0.237 54.708 54.840 0.175 0.000 0.828 300 L CB 0.696 42.880 42.059 0.209 0.000 1.150 300 L HN 0.640 nan 8.230 nan 0.000 0.442 301 I N 6.365 127.047 120.570 0.187 0.000 2.502 301 I HA 0.203 4.367 4.170 -0.011 0.000 0.276 301 I C -0.237 176.042 176.117 0.270 0.000 1.057 301 I CA -0.517 60.923 61.300 0.234 0.000 1.163 301 I CB 1.445 39.534 38.000 0.149 0.000 1.288 301 I HN 0.276 nan 8.210 nan 0.000 0.479 302 V N 1.886 121.918 119.914 0.196 0.000 2.612 302 V HA 0.427 4.540 4.120 -0.011 0.000 0.301 302 V C 0.386 176.251 176.094 -0.382 0.000 1.046 302 V CA -0.817 61.474 62.300 -0.015 0.000 0.946 302 V CB 1.435 33.229 31.823 -0.048 0.000 1.003 302 V HN 0.546 nan 8.190 nan 0.000 0.459 303 H N 3.119 121.708 119.070 -0.801 0.000 2.848 303 H HA 0.084 4.634 4.556 -0.011 0.000 0.341 303 H C 1.333 176.351 175.328 -0.516 0.000 1.060 303 H CA 0.864 56.232 56.048 -1.133 0.000 1.444 303 H CB 1.348 30.639 29.762 -0.784 0.000 1.446 303 H HN 1.025 nan 8.280 nan 0.000 0.583 304 E N 1.981 121.749 120.200 -0.720 0.000 2.160 304 E HA -0.204 4.140 4.350 -0.011 0.000 0.195 304 E C 1.642 178.203 176.600 -0.066 0.000 0.991 304 E CA 1.427 57.641 56.400 -0.310 0.000 0.810 304 E CB -0.050 29.458 29.700 -0.320 0.000 0.742 304 E HN 0.594 nan 8.360 nan 0.000 0.466 305 S N 1.585 117.369 115.700 0.140 0.000 2.447 305 S HA -0.120 4.343 4.470 -0.011 0.000 0.233 305 S C 2.067 176.716 174.600 0.080 0.000 1.006 305 S CA 1.086 59.368 58.200 0.137 0.000 0.957 305 S CB -0.703 62.599 63.200 0.171 0.000 0.773 305 S HN 0.615 nan 8.310 nan 0.000 0.507 306 I N -2.631 117.983 120.570 0.073 0.000 4.154 306 I HA 0.622 4.786 4.170 -0.011 0.000 0.334 306 I C 2.040 178.222 176.117 0.109 0.000 1.371 306 I CA 0.015 61.359 61.300 0.074 0.000 1.110 306 I CB -0.167 37.863 38.000 0.049 0.000 1.085 306 I HN 0.160 nan 8.210 nan 0.000 0.398 307 A N 2.475 125.334 122.820 0.064 0.000 1.884 307 A HA -0.243 4.070 4.320 -0.011 0.000 0.219 307 A C 2.473 180.140 177.584 0.139 0.000 1.197 307 A CA 3.289 55.380 52.037 0.090 0.000 0.637 307 A CB -1.241 17.770 19.000 0.017 0.000 0.827 307 A HN 0.573 nan 8.150 nan 0.000 0.450 308 V N -1.884 118.088 119.914 0.096 0.000 2.427 308 V HA -0.186 3.928 4.120 -0.011 0.000 0.248 308 V C 2.122 178.279 176.094 0.105 0.000 1.051 308 V CA 2.585 64.937 62.300 0.088 0.000 1.048 308 V CB -0.787 31.071 31.823 0.058 0.000 0.666 308 V HN 0.676 nan 8.190 nan 0.000 0.456 309 E N -0.431 119.843 120.200 0.123 0.000 2.072 309 E HA -0.179 4.165 4.350 -0.011 0.000 0.190 309 E C 1.981 178.685 176.600 0.172 0.000 0.982 309 E CA 1.451 57.928 56.400 0.129 0.000 0.803 309 E CB -0.285 29.489 29.700 0.124 0.000 0.755 309 E HN 0.676 nan 8.360 nan 0.000 0.453 310 F N 0.736 120.726 119.950 0.066 0.000 2.113 310 F HA -0.164 4.357 4.527 -0.011 0.000 0.297 310 F C 2.014 177.868 175.800 0.090 0.000 1.103 310 F CA 1.123 59.169 58.000 0.076 0.000 1.248 310 F CB -0.260 38.777 39.000 0.061 0.000 0.999 310 F HN -0.122 nan 8.300 nan 0.000 0.475 311 V N 0.475 120.455 119.914 0.109 0.000 2.515 311 V HA -0.283 3.831 4.120 -0.011 0.000 0.250 311 V C 2.010 178.104 176.094 0.001 0.000 1.058 311 V CA 2.119 64.436 62.300 0.027 0.000 1.064 311 V CB -0.777 31.117 31.823 0.118 0.000 0.675 311 V HN 0.453 nan 8.190 nan 0.000 0.461 312 D N 0.242 120.661 120.400 0.031 0.000 2.097 312 D HA -0.210 4.423 4.640 -0.011 0.000 0.197 312 D C 2.147 178.467 176.300 0.033 0.000 0.984 312 D CA 1.464 55.486 54.000 0.037 0.000 0.826 312 D CB -0.146 40.682 40.800 0.048 0.000 0.973 312 D HN 0.316 nan 8.370 nan 0.000 0.460 313 K N -0.660 119.755 120.400 0.026 0.000 2.152 313 K HA -0.128 4.185 4.320 -0.011 0.000 0.206 313 K C 1.988 178.669 176.600 0.134 0.000 1.048 313 K CA 0.662 57.002 56.287 0.088 0.000 0.933 313 K CB -0.153 32.403 32.500 0.092 0.000 0.721 313 K HN 0.171 nan 8.250 nan 0.000 0.447 314 L N 0.465 121.640 121.223 -0.080 0.000 2.056 314 L HA -0.151 4.182 4.340 -0.011 0.000 0.207 314 L C 2.049 178.988 176.870 0.115 0.000 1.078 314 L CA 1.393 56.191 54.840 -0.070 0.000 0.749 314 L CB -0.360 41.556 42.059 -0.240 0.000 0.901 314 L HN -0.074 nan 8.230 nan 0.000 0.433 315 V N -0.754 119.212 119.914 0.086 0.000 2.407 315 V HA -0.319 3.794 4.120 -0.011 0.000 0.248 315 V C 2.482 178.637 176.094 0.101 0.000 1.055 315 V CA 1.785 64.145 62.300 0.099 0.000 1.049 315 V CB -0.579 31.283 31.823 0.066 0.000 0.662 315 V HN 0.420 nan 8.190 nan 0.000 0.455 316 K N -1.546 118.908 120.400 0.091 0.000 2.103 316 K HA -0.149 4.165 4.320 -0.011 0.000 0.204 316 K C 1.928 178.540 176.600 0.019 0.000 1.052 316 K CA 1.478 57.782 56.287 0.028 0.000 0.945 316 K CB -0.223 32.263 32.500 -0.022 0.000 0.722 316 K HN 0.495 nan 8.250 nan 0.000 0.443 317 W N 0.786 122.089 121.300 0.005 0.000 2.388 317 W HA -0.105 4.548 4.660 -0.011 0.000 0.294 317 W C 2.332 178.892 176.519 0.068 0.000 1.212 317 W CA 1.273 58.636 57.345 0.029 0.000 1.271 317 W CB -0.236 29.238 29.460 0.023 0.000 1.126 317 W HN 0.099 nan 8.180 nan 0.000 0.535 318 A N 0.120 123.128 122.820 0.313 0.000 1.898 318 A HA -0.179 4.134 4.320 -0.011 0.000 0.216 318 A C 1.696 179.330 177.584 0.083 0.000 1.181 318 A CA 1.549 53.719 52.037 0.222 0.000 0.620 318 A CB -0.694 18.439 19.000 0.222 0.000 0.819 318 A HN 0.342 nan 8.150 nan 0.000 0.442 319 E N -0.612 119.623 120.200 0.058 0.000 2.478 319 E HA -0.098 4.246 4.350 -0.011 0.000 0.198 319 E C 0.982 177.577 176.600 -0.008 0.000 1.046 319 E CA 0.485 56.892 56.400 0.011 0.000 0.870 319 E CB -0.067 29.635 29.700 0.004 0.000 0.818 319 E HN 0.563 nan 8.360 nan 0.000 0.527 320 N N 0.320 119.020 118.700 -0.001 0.000 2.280 320 N HA 0.068 4.802 4.740 -0.011 0.000 0.192 320 N C -0.213 175.300 175.510 0.005 0.000 1.109 320 N CA -0.035 52.994 53.050 -0.034 0.000 0.855 320 N CB 0.413 38.836 38.487 -0.108 0.000 0.974 320 N HN -0.006 nan 8.380 nan 0.000 0.482 321 I N 1.677 122.277 120.570 0.049 0.000 2.505 321 I HA -0.018 4.145 4.170 -0.011 0.000 0.287 321 I C 0.709 176.850 176.117 0.039 0.000 1.104 321 I CA -0.186 61.157 61.300 0.073 0.000 1.387 321 I CB 0.466 38.525 38.000 0.098 0.000 1.404 321 I HN 0.006 nan 8.210 nan 0.000 0.528 322 K N 7.406 127.828 120.400 0.037 0.000 2.419 322 K HA 0.136 4.449 4.320 -0.011 0.000 0.282 322 K C -0.597 176.034 176.600 0.052 0.000 1.056 322 K CA -0.262 56.039 56.287 0.025 0.000 1.035 322 K CB 0.372 32.881 32.500 0.016 0.000 0.921 322 K HN 0.509 nan 8.250 nan 0.000 0.472 323 I N 3.939 124.551 120.570 0.069 0.000 2.355 323 I HA 0.275 4.438 4.170 -0.011 0.000 0.288 323 I C -0.923 175.220 176.117 0.042 0.000 0.999 323 I CA 0.366 61.718 61.300 0.087 0.000 1.163 323 I CB 1.231 39.287 38.000 0.095 0.000 1.316 323 I HN 0.740 nan 8.210 nan 0.000 0.454 324 S N 4.171 119.887 115.700 0.026 0.000 2.727 324 S HA 0.379 4.842 4.470 -0.011 0.000 0.278 324 S C -0.947 173.712 174.600 0.098 0.000 1.186 324 S CA -0.996 57.155 58.200 -0.082 0.000 0.836 324 S CB 0.733 63.925 63.200 -0.013 0.000 1.186 324 S HN 0.724 nan 8.310 nan 0.000 0.499 325 D N 1.923 122.356 120.400 0.055 0.000 2.531 325 D HA 0.096 4.730 4.640 -0.011 0.000 0.239 325 D C -1.101 175.255 176.300 0.093 0.000 1.144 325 D CA -0.936 53.153 54.000 0.149 0.000 0.869 325 D CB 1.035 41.870 40.800 0.058 0.000 1.160 325 D HN 0.263 nan 8.370 nan 0.000 0.484 326 P HA -0.144 nan 4.420 nan 0.000 0.220 326 P C 1.417 178.727 177.300 0.016 0.000 1.144 326 P CA 0.966 64.084 63.100 0.031 0.000 0.800 326 P CB 0.207 31.903 31.700 -0.007 0.000 0.772 327 L N -1.310 119.922 121.223 0.015 0.000 2.529 327 L HA 0.153 4.487 4.340 -0.011 0.000 0.223 327 L C 1.482 178.358 176.870 0.010 0.000 1.113 327 L CA -0.078 54.767 54.840 0.008 0.000 0.861 327 L CB -0.526 41.534 42.059 0.001 0.000 1.012 327 L HN -0.015 nan 8.230 nan 0.000 0.461 328 E N 1.913 122.120 120.200 0.013 0.000 2.413 328 E HA -0.075 4.268 4.350 -0.011 0.000 0.263 328 E C 0.145 176.753 176.600 0.013 0.000 1.015 328 E CA -0.087 56.318 56.400 0.009 0.000 0.916 328 E CB 0.579 30.282 29.700 0.006 0.000 0.947 328 E HN 0.090 nan 8.360 nan 0.000 0.440 329 E N 2.049 122.254 120.200 0.009 0.000 2.415 329 E HA 0.004 4.347 4.350 -0.011 0.000 0.263 329 E C 0.555 177.163 176.600 0.014 0.000 0.995 329 E CA 0.908 57.315 56.400 0.012 0.000 0.915 329 E CB 0.182 29.886 29.700 0.007 0.000 0.951 329 E HN 0.789 nan 8.360 nan 0.000 0.449 330 G N 3.359 112.172 108.800 0.022 0.000 2.199 330 G HA2 -0.338 3.616 3.960 -0.011 0.000 0.254 330 G HA3 -0.338 3.616 3.960 -0.011 0.000 0.254 330 G C 0.466 175.388 174.900 0.036 0.000 0.982 330 G CA -0.026 45.089 45.100 0.026 0.000 0.632 330 G HN 0.798 nan 8.290 nan 0.000 0.529 331 C N 1.576 120.897 119.300 0.035 0.000 2.437 331 C HA 0.479 4.933 4.460 -0.011 0.000 0.399 331 C C 1.824 176.847 174.990 0.056 0.000 1.478 331 C CA 0.753 59.797 59.018 0.044 0.000 1.538 331 C CB -0.027 27.738 27.740 0.042 0.000 2.506 331 C HN 0.474 nan 8.230 nan 0.000 0.603 332 R N 2.572 123.112 120.500 0.066 0.000 2.469 332 R HA 0.348 4.682 4.340 -0.011 0.000 0.250 332 R C -0.781 175.562 176.300 0.073 0.000 0.909 332 R CA 0.006 56.159 56.100 0.089 0.000 1.050 332 R CB 0.164 30.535 30.300 0.118 0.000 1.256 332 R HN 0.669 nan 8.270 nan 0.000 0.550 333 L N 0.137 121.398 121.223 0.063 0.000 2.476 333 L HA 0.620 4.954 4.340 -0.011 0.000 0.269 333 L C -0.196 176.732 176.870 0.098 0.000 0.965 333 L CA -0.546 54.326 54.840 0.054 0.000 0.845 333 L CB 1.788 43.880 42.059 0.054 0.000 1.259 333 L HN 0.110 nan 8.230 nan 0.000 0.403 334 G N 3.977 112.801 108.800 0.040 0.000 2.532 334 G HA2 0.678 4.631 3.960 -0.011 0.000 0.291 334 G HA3 0.678 4.631 3.960 -0.011 0.000 0.291 334 G C -2.835 172.022 174.900 -0.071 0.000 1.349 334 G CA -1.152 43.976 45.100 0.047 0.000 1.038 334 G HN 0.469 nan 8.290 nan 0.000 0.518 335 P HA 0.322 nan 4.420 nan 0.000 0.281 335 P C -0.088 177.028 177.300 -0.306 0.000 1.264 335 P CA -0.585 62.082 63.100 -0.722 0.000 0.824 335 P CB 1.286 32.146 31.700 -1.400 0.000 1.092 336 I N 1.410 121.877 120.570 -0.171 0.000 2.892 336 I HA -0.082 4.081 4.170 -0.011 0.000 0.287 336 I C 2.235 178.274 176.117 -0.129 0.000 1.205 336 I CA 0.073 61.333 61.300 -0.067 0.000 1.409 336 I CB 0.136 38.177 38.000 0.069 0.000 1.367 336 I HN 0.173 nan 8.210 nan 0.000 0.597 337 V N 4.604 124.378 119.914 -0.234 0.000 2.469 337 V HA -0.146 3.967 4.120 -0.011 0.000 0.251 337 V C 1.060 176.949 176.094 -0.341 0.000 1.064 337 V CA 2.001 64.081 62.300 -0.366 0.000 1.066 337 V CB 0.056 31.386 31.823 -0.821 0.000 0.667 337 V HN 0.982 nan 8.190 nan 0.000 0.461 338 S N -2.644 112.793 115.700 -0.437 0.000 2.596 338 S HA 0.339 4.802 4.470 -0.011 0.000 0.270 338 S C 0.452 174.468 174.600 -0.973 0.000 1.155 338 S CA 0.047 57.914 58.200 -0.556 0.000 0.827 338 S CB 1.457 64.395 63.200 -0.436 0.000 1.130 338 S HN 0.285 nan 8.310 nan 0.000 0.467 339 E N 0.773 120.302 120.200 -1.118 0.000 2.077 339 E HA -0.115 4.228 4.350 -0.011 0.000 0.193 339 E C 2.061 178.458 176.600 -0.339 0.000 0.989 339 E CA 1.454 57.322 56.400 -0.886 0.000 0.800 339 E CB -0.492 28.966 29.700 -0.402 0.000 0.746 339 E HN 0.765 nan 8.360 nan 0.000 0.452 340 A N 0.853 123.521 122.820 -0.253 0.000 1.902 340 A HA -0.217 4.096 4.320 -0.011 0.000 0.217 340 A C 2.165 179.689 177.584 -0.101 0.000 1.181 340 A CA 1.424 53.382 52.037 -0.132 0.000 0.623 340 A CB -0.452 18.487 19.000 -0.102 0.000 0.818 340 A HN 0.255 nan 8.150 nan 0.000 0.443 341 Q N -1.733 117.983 119.800 -0.140 0.000 2.119 341 Q HA -0.155 4.178 4.340 -0.011 0.000 0.201 341 Q C 1.926 177.924 176.000 -0.004 0.000 0.972 341 Q CA 1.564 57.336 55.803 -0.052 0.000 0.847 341 Q CB -0.646 28.039 28.738 -0.089 0.000 0.903 341 Q HN 0.814 nan 8.270 nan 0.000 0.433 342 Y N 2.134 122.304 120.300 -0.216 0.000 2.114 342 Y HA -0.283 4.261 4.550 -0.011 0.000 0.282 342 Y C 2.028 177.888 175.900 -0.066 0.000 1.165 342 Y CA 1.864 59.876 58.100 -0.146 0.000 1.148 342 Y CB -0.066 38.254 38.460 -0.234 0.000 0.972 342 Y HN 0.021 nan 8.280 nan 0.000 0.504 343 K N -0.006 120.326 120.400 -0.113 0.000 2.026 343 K HA -0.177 4.136 4.320 -0.011 0.000 0.208 343 K C 2.175 178.711 176.600 -0.107 0.000 1.048 343 K CA 1.743 57.941 56.287 -0.148 0.000 0.929 343 K CB -0.204 32.260 32.500 -0.061 0.000 0.713 343 K HN 0.243 nan 8.250 nan 0.000 0.439 344 K N 0.736 121.107 120.400 -0.048 0.000 2.032 344 K HA -0.144 4.170 4.320 -0.011 0.000 0.209 344 K C 2.161 178.762 176.600 0.002 0.000 1.048 344 K CA 1.433 57.717 56.287 -0.005 0.000 0.927 344 K CB -0.287 32.232 32.500 0.032 0.000 0.712 344 K HN -0.034 nan 8.250 nan 0.000 0.441 345 V N 2.027 121.940 119.914 -0.002 0.000 2.287 345 V HA -0.256 3.858 4.120 -0.011 0.000 0.248 345 V C 2.310 178.377 176.094 -0.045 0.000 1.053 345 V CA 1.649 63.955 62.300 0.010 0.000 1.027 345 V CB -0.400 31.443 31.823 0.033 0.000 0.646 345 V HN 0.288 nan 8.190 nan 0.000 0.447 346 L N 0.150 121.285 121.223 -0.148 0.000 2.083 346 L HA -0.153 4.180 4.340 -0.011 0.000 0.209 346 L C 2.389 179.212 176.870 -0.078 0.000 1.083 346 L CA 1.322 56.066 54.840 -0.160 0.000 0.752 346 L CB -0.687 41.189 42.059 -0.305 0.000 0.899 346 L HN 0.401 nan 8.230 nan 0.000 0.433 347 N N -0.647 118.017 118.700 -0.059 0.000 2.309 347 N HA -0.135 4.599 4.740 -0.011 0.000 0.182 347 N C 1.829 177.344 175.510 0.009 0.000 1.018 347 N CA 1.238 54.276 53.050 -0.021 0.000 0.876 347 N CB -0.436 38.043 38.487 -0.013 0.000 0.972 347 N HN 0.367 nan 8.380 nan 0.000 0.434 348 C N 0.457 119.769 119.300 0.020 0.000 2.457 348 C HA 0.120 4.573 4.460 -0.011 0.000 0.278 348 C C 2.704 177.724 174.990 0.050 0.000 1.309 348 C CA -0.130 58.917 59.018 0.049 0.000 1.735 348 C CB -0.874 26.907 27.740 0.069 0.000 1.992 348 C HN 0.375 nan 8.230 nan 0.000 0.493 349 I N 1.826 122.416 120.570 0.032 0.000 2.202 349 I HA -0.171 3.993 4.170 -0.011 0.000 0.242 349 I C 2.659 178.795 176.117 0.031 0.000 1.091 349 I CA 2.032 63.354 61.300 0.036 0.000 1.368 349 I CB -0.427 37.585 38.000 0.020 0.000 1.058 349 I HN 0.384 nan 8.210 nan 0.000 0.410 350 S N -0.490 115.219 115.700 0.015 0.000 2.423 350 S HA -0.113 4.351 4.470 -0.011 0.000 0.231 350 S C 2.056 176.671 174.600 0.025 0.000 1.014 350 S CA 1.260 59.470 58.200 0.016 0.000 0.965 350 S CB -0.406 62.796 63.200 0.003 0.000 0.785 350 S HN 0.289 nan 8.310 nan 0.000 0.495 351 S N 2.189 117.908 115.700 0.031 0.000 2.382 351 S HA 0.083 4.547 4.470 -0.011 0.000 0.228 351 S C 2.333 176.963 174.600 0.049 0.000 1.027 351 S CA 1.009 59.233 58.200 0.040 0.000 0.991 351 S CB -0.814 62.414 63.200 0.047 0.000 0.823 351 S HN 0.795 nan 8.310 nan 0.000 0.469 352 A N 1.749 124.604 122.820 0.058 0.000 1.883 352 A HA -0.170 4.144 4.320 -0.011 0.000 0.217 352 A C 2.056 179.671 177.584 0.052 0.000 1.186 352 A CA 1.603 53.681 52.037 0.067 0.000 0.624 352 A CB -0.530 18.518 19.000 0.080 0.000 0.822 352 A HN 0.403 nan 8.150 nan 0.000 0.444 353 K N -0.205 120.221 120.400 0.043 0.000 2.020 353 K HA -0.149 4.165 4.320 -0.011 0.000 0.212 353 K C 2.335 178.953 176.600 0.030 0.000 1.050 353 K CA 1.795 58.103 56.287 0.034 0.000 0.929 353 K CB -0.273 32.244 32.500 0.028 0.000 0.714 353 K HN 0.490 nan 8.250 nan 0.000 0.443 354 S N 0.931 116.648 115.700 0.029 0.000 2.419 354 S HA -0.126 4.337 4.470 -0.011 0.000 0.233 354 S C 1.374 175.990 174.600 0.026 0.000 1.016 354 S CA 1.190 59.405 58.200 0.025 0.000 0.974 354 S CB -0.103 63.111 63.200 0.024 0.000 0.786 354 S HN 0.352 nan 8.310 nan 0.000 0.492 355 E N -0.204 120.016 120.200 0.033 0.000 2.479 355 E HA 0.235 4.578 4.350 -0.011 0.000 0.193 355 E C 1.164 177.780 176.600 0.027 0.000 1.049 355 E CA 0.254 56.674 56.400 0.032 0.000 0.870 355 E CB 0.301 30.027 29.700 0.044 0.000 0.944 355 E HN 0.533 nan 8.360 nan 0.000 0.492 356 G N 0.755 109.571 108.800 0.027 0.000 2.168 356 G HA2 -0.211 3.742 3.960 -0.011 0.000 0.197 356 G HA3 -0.211 3.742 3.960 -0.011 0.000 0.197 356 G C 0.263 175.177 174.900 0.024 0.000 0.997 356 G CA -0.125 44.988 45.100 0.021 0.000 0.658 356 G HN 0.401 nan 8.290 nan 0.000 0.513 357 A N -0.148 122.693 122.820 0.035 0.000 2.287 357 A HA 0.794 5.108 4.320 -0.011 0.000 0.273 357 A C 0.492 178.102 177.584 0.043 0.000 1.091 357 A CA 0.709 52.771 52.037 0.042 0.000 0.817 357 A CB 0.674 19.711 19.000 0.062 0.000 1.069 357 A HN 0.697 nan 8.150 nan 0.000 0.492 358 T N 2.690 117.272 114.554 0.047 0.000 2.758 358 T HA 0.387 4.731 4.350 -0.011 0.000 0.285 358 T C -0.001 174.734 174.700 0.057 0.000 0.981 358 T CA -0.194 61.934 62.100 0.046 0.000 0.965 358 T CB 0.321 69.213 68.868 0.041 0.000 0.927 358 T HN 0.371 nan 8.240 nan 0.000 0.448 359 I N 5.217 125.818 120.570 0.052 0.000 2.311 359 I HA 0.105 4.269 4.170 -0.011 0.000 0.297 359 I C 1.381 177.530 176.117 0.054 0.000 1.131 359 I CA 0.003 61.338 61.300 0.057 0.000 1.289 359 I CB -0.295 37.734 38.000 0.047 0.000 1.446 359 I HN 0.687 nan 8.210 nan 0.000 0.524 360 L N 3.560 124.822 121.223 0.065 0.000 2.156 360 L HA -0.052 4.282 4.340 -0.011 0.000 0.208 360 L C 0.994 177.897 176.870 0.055 0.000 1.095 360 L CA 1.288 56.164 54.840 0.060 0.000 0.770 360 L CB 0.136 42.238 42.059 0.071 0.000 0.914 360 L HN 0.684 nan 8.230 nan 0.000 0.439 361 T N -2.079 112.511 114.554 0.059 0.000 2.885 361 T HA 0.512 4.856 4.350 -0.011 0.000 0.322 361 T C -0.150 174.571 174.700 0.034 0.000 1.387 361 T CA 0.154 62.281 62.100 0.045 0.000 1.041 361 T CB 1.494 70.391 68.868 0.048 0.000 1.287 361 T HN 0.499 nan 8.240 nan 0.000 0.491 362 G N 2.302 111.112 108.800 0.018 0.000 2.509 362 G HA2 0.260 4.213 3.960 -0.011 0.000 0.259 362 G HA3 0.260 4.213 3.960 -0.011 0.000 0.259 362 G C 1.060 175.971 174.900 0.019 0.000 1.169 362 G CA 1.083 46.186 45.100 0.006 0.000 0.953 362 G HN 2.451 nan 8.290 nan 0.000 0.563 363 G N -0.845 107.965 108.800 0.017 0.000 2.153 363 G HA2 0.094 4.048 3.960 -0.011 0.000 0.252 363 G HA3 0.094 4.048 3.960 -0.011 0.000 0.252 363 G C 0.322 175.232 174.900 0.016 0.000 0.994 363 G CA 2.035 47.146 45.100 0.020 0.000 0.698 363 G HN 2.146 nan 8.290 nan 0.000 0.521 364 R N -1.426 119.090 120.500 0.026 0.000 2.734 364 R HA 0.619 4.953 4.340 -0.011 0.000 0.271 364 R C 0.062 176.406 176.300 0.073 0.000 1.021 364 R CA -0.841 55.282 56.100 0.039 0.000 0.893 364 R CB 0.789 31.110 30.300 0.035 0.000 1.244 364 R HN 0.412 nan 8.270 nan 0.000 0.464 365 R N 0.747 121.311 120.500 0.106 0.000 2.491 365 R HA 0.341 4.674 4.340 -0.011 0.000 0.283 365 R C -2.265 174.078 176.300 0.070 0.000 1.072 365 R CA -1.392 54.795 56.100 0.145 0.000 1.048 365 R CB 0.010 30.434 30.300 0.206 0.000 0.983 365 R HN 0.304 nan 8.270 nan 0.000 0.450 366 P HA -0.041 nan 4.420 nan 0.000 0.268 366 P C 0.126 177.406 177.300 -0.033 0.000 1.205 366 P CA -0.196 62.904 63.100 0.000 0.000 0.771 366 P CB 0.761 32.402 31.700 -0.097 0.000 0.858 367 E N 2.000 122.238 120.200 0.063 0.000 2.110 367 E HA -0.208 4.136 4.350 -0.011 0.000 0.193 367 E C 1.442 178.056 176.600 0.024 0.000 0.988 367 E CA 1.347 57.775 56.400 0.046 0.000 0.804 367 E CB -0.235 29.502 29.700 0.062 0.000 0.745 367 E HN 0.597 nan 8.360 nan 0.000 0.458 368 H N -1.017 118.002 119.070 -0.086 0.000 2.547 368 H HA 0.134 4.683 4.556 -0.011 0.000 0.266 368 H C 0.304 175.539 175.328 -0.154 0.000 0.988 368 H CA 0.089 56.073 56.048 -0.107 0.000 1.147 368 H CB -0.385 29.311 29.762 -0.111 0.000 1.365 368 H HN 0.010 nan 8.280 nan 0.000 0.589 369 L N 2.154 123.061 121.223 -0.528 0.000 2.417 369 L HA 0.229 4.562 4.340 -0.011 0.000 0.259 369 L C 0.718 177.442 176.870 -0.244 0.000 1.023 369 L CA -0.569 53.967 54.840 -0.506 0.000 0.901 369 L CB 1.747 43.255 42.059 -0.919 0.000 1.227 369 L HN -0.142 nan 8.230 nan 0.000 0.454 370 K N 0.972 121.282 120.400 -0.150 0.000 2.148 370 K HA 0.068 4.381 4.320 -0.011 0.000 0.204 370 K C 0.372 176.938 176.600 -0.057 0.000 1.050 370 K CA 0.973 57.214 56.287 -0.076 0.000 0.942 370 K CB 0.174 32.641 32.500 -0.057 0.000 0.724 370 K HN 0.432 nan 8.250 nan 0.000 0.446 371 K N -0.221 120.134 120.400 -0.074 0.000 2.281 371 K HA 0.489 4.803 4.320 -0.011 0.000 0.242 371 K C -0.112 176.471 176.600 -0.030 0.000 0.971 371 K CA -0.354 55.886 56.287 -0.078 0.000 0.834 371 K CB 2.214 34.659 32.500 -0.092 0.000 1.181 371 K HN 0.186 nan 8.250 nan 0.000 0.435 372 G N 0.579 109.242 108.800 -0.229 0.000 2.619 372 G HA2 -0.204 3.750 3.960 -0.011 0.000 0.686 372 G HA3 -0.204 3.750 3.960 -0.011 0.000 0.686 372 G C -1.037 173.450 174.900 -0.688 0.000 1.256 372 G CA -0.936 43.889 45.100 -0.457 0.000 0.826 372 G HN 0.585 nan 8.290 nan 0.000 0.619 373 Y N 0.034 119.868 120.300 -0.776 0.000 2.930 373 Y HA 0.479 5.022 4.550 -0.011 0.000 0.386 373 Y C 0.743 176.172 175.900 -0.785 0.000 1.185 373 Y CA -0.640 56.767 58.100 -1.155 0.000 1.922 373 Y CB -0.211 37.754 38.460 -0.826 0.000 2.006 373 Y HN 0.318 nan 8.280 nan 0.000 0.431 374 F N 1.017 120.824 119.950 -0.238 0.000 2.404 374 F HA 0.488 5.009 4.527 -0.010 0.000 0.345 374 F C 0.178 176.087 175.800 0.182 0.000 1.110 374 F CA -1.234 56.754 58.000 -0.021 0.000 1.130 374 F CB 1.084 40.019 39.000 -0.108 0.000 1.129 374 F HN -0.116 nan 8.300 nan 0.000 0.500 375 V N -0.107 120.001 119.914 0.323 0.000 2.789 375 V HA 0.519 4.632 4.120 -0.011 0.000 0.311 375 V C -0.463 175.694 176.094 0.104 0.000 1.073 375 V CA -1.320 61.109 62.300 0.215 0.000 0.921 375 V CB 1.524 33.443 31.823 0.161 0.000 1.009 375 V HN 0.693 nan 8.190 nan 0.000 0.426 376 E N 3.292 123.524 120.200 0.053 0.000 2.404 376 E HA 0.278 4.621 4.350 -0.011 0.000 0.261 376 E C -2.498 174.028 176.600 -0.123 0.000 1.074 376 E CA -1.539 54.851 56.400 -0.017 0.000 0.917 376 E CB 0.479 30.176 29.700 -0.004 0.000 0.965 376 E HN 0.575 nan 8.360 nan 0.000 0.433 377 P HA -0.004 nan 4.420 nan 0.000 0.267 377 P C -1.065 176.005 177.300 -0.383 0.000 1.209 377 P CA 0.291 62.980 63.100 -0.685 0.000 0.763 377 P CB 0.555 31.615 31.700 -1.067 0.000 0.816 378 T N 4.462 118.890 114.554 -0.209 0.000 2.797 378 T HA 0.600 4.944 4.350 -0.011 0.000 0.279 378 T C 0.149 174.978 174.700 0.216 0.000 0.991 378 T CA -0.374 61.749 62.100 0.039 0.000 0.979 378 T CB 0.624 69.527 68.868 0.059 0.000 0.943 378 T HN 0.177 nan 8.240 nan 0.000 0.444 379 I N 3.482 124.163 120.570 0.184 0.000 2.436 379 I HA 0.492 4.656 4.170 -0.011 0.000 0.289 379 I C -0.616 175.589 176.117 0.146 0.000 1.010 379 I CA -0.853 60.570 61.300 0.205 0.000 1.098 379 I CB 1.696 39.816 38.000 0.199 0.000 1.266 379 I HN 0.448 nan 8.210 nan 0.000 0.434 380 I N 5.711 126.371 120.570 0.151 0.000 2.382 380 I HA 0.352 4.516 4.170 -0.011 0.000 0.286 380 I C 0.292 176.486 176.117 0.127 0.000 1.002 380 I CA -0.263 61.114 61.300 0.128 0.000 1.135 380 I CB 1.974 40.054 38.000 0.133 0.000 1.288 380 I HN 0.626 nan 8.210 nan 0.000 0.448 381 T N 0.023 114.637 114.554 0.099 0.000 2.905 381 T HA 0.379 4.722 4.350 -0.011 0.000 0.283 381 T C -0.182 174.554 174.700 0.059 0.000 1.031 381 T CA -0.645 61.505 62.100 0.085 0.000 1.002 381 T CB 1.465 70.377 68.868 0.075 0.000 1.200 381 T HN 0.601 nan 8.240 nan 0.000 0.560 382 D N -0.385 120.038 120.400 0.037 0.000 2.705 382 D HA -0.111 4.522 4.640 -0.011 0.000 0.240 382 D C -0.539 175.763 176.300 0.003 0.000 1.137 382 D CA 0.294 54.301 54.000 0.012 0.000 0.677 382 D CB -1.633 39.176 40.800 0.015 0.000 1.049 382 D HN 0.464 nan 8.370 nan 0.000 0.427 383 V N 0.485 120.393 119.914 -0.010 0.000 2.539 383 V HA 0.401 4.514 4.120 -0.011 0.000 0.292 383 V C 0.949 176.955 176.094 -0.147 0.000 1.045 383 V CA -0.019 62.265 62.300 -0.025 0.000 0.945 383 V CB 2.151 34.007 31.823 0.055 0.000 0.993 383 V HN 0.126 nan 8.190 nan 0.000 0.464 384 T N 2.611 117.081 114.554 -0.139 0.000 2.823 384 T HA 0.174 4.517 4.350 -0.011 0.000 0.279 384 T C 1.223 175.741 174.700 -0.303 0.000 0.998 384 T CA -0.234 61.741 62.100 -0.208 0.000 0.994 384 T CB 1.594 70.402 68.868 -0.100 0.000 0.960 384 T HN 0.800 nan 8.240 nan 0.000 0.448 385 T N 2.242 116.518 114.554 -0.463 0.000 2.792 385 T HA -0.158 4.185 4.350 -0.011 0.000 0.268 385 T C 2.034 176.706 174.700 -0.047 0.000 1.059 385 T CA 2.124 63.948 62.100 -0.460 0.000 1.136 385 T CB -0.223 68.476 68.868 -0.282 0.000 0.846 385 T HN 0.748 nan 8.240 nan 0.000 0.489 386 S N -0.522 115.166 115.700 -0.020 0.000 2.548 386 S HA 0.277 4.741 4.470 -0.011 0.000 0.215 386 S C 0.714 175.370 174.600 0.094 0.000 0.976 386 S CA -0.241 57.992 58.200 0.055 0.000 0.908 386 S CB -0.251 62.964 63.200 0.024 0.000 0.781 386 S HN 0.390 nan 8.310 nan 0.000 0.519 387 M N 1.760 121.422 119.600 0.103 0.000 2.242 387 M HA 0.218 4.692 4.480 -0.011 0.000 0.344 387 M C 1.573 177.991 176.300 0.196 0.000 1.140 387 M CA -0.153 55.225 55.300 0.130 0.000 1.160 387 M CB 0.527 33.197 32.600 0.116 0.000 1.491 387 M HN 0.141 nan 8.290 nan 0.000 0.459 388 Q N 1.188 121.080 119.800 0.153 0.000 2.096 388 Q HA -0.205 4.128 4.340 -0.011 0.000 0.204 388 Q C 1.632 177.742 176.000 0.183 0.000 0.982 388 Q CA 1.697 57.594 55.803 0.156 0.000 0.850 388 Q CB -0.297 28.510 28.738 0.115 0.000 0.901 388 Q HN 0.730 nan 8.270 nan 0.000 0.422 389 I N -2.168 118.514 120.570 0.187 0.000 2.756 389 I HA -0.194 3.970 4.170 -0.011 0.000 0.262 389 I C 1.878 178.143 176.117 0.246 0.000 1.225 389 I CA 1.089 62.504 61.300 0.191 0.000 1.472 389 I CB -0.777 37.330 38.000 0.178 0.000 1.094 389 I HN 0.301 nan 8.210 nan 0.000 0.454 390 W N 2.103 123.456 121.300 0.087 0.000 2.539 390 W HA 0.042 4.696 4.660 -0.010 0.000 0.281 390 W C 2.255 178.841 176.519 0.111 0.000 1.220 390 W CA 0.645 58.042 57.345 0.087 0.000 1.332 390 W CB 0.127 29.632 29.460 0.074 0.000 1.095 390 W HN 0.082 nan 8.180 nan 0.000 0.571 391 R N -0.097 120.548 120.500 0.241 0.000 2.156 391 R HA 0.071 4.405 4.340 -0.011 0.000 0.207 391 R C 0.089 176.534 176.300 0.241 0.000 1.040 391 R CA 0.676 56.907 56.100 0.219 0.000 1.013 391 R CB 0.143 30.606 30.300 0.271 0.000 0.931 391 R HN 0.010 nan 8.270 nan 0.000 0.465 392 E N 0.576 120.900 120.200 0.208 0.000 2.238 392 E HA 0.118 4.461 4.350 -0.011 0.000 0.267 392 E C -1.291 175.399 176.600 0.151 0.000 0.887 392 E CA -0.513 56.029 56.400 0.237 0.000 0.769 392 E CB 2.182 32.006 29.700 0.206 0.000 1.187 392 E HN 0.029 nan 8.360 nan 0.000 0.416 393 E N 1.835 122.113 120.200 0.129 0.000 2.417 393 E HA -0.012 4.332 4.350 -0.011 0.000 0.261 393 E C 0.264 176.939 176.600 0.124 0.000 1.000 393 E CA -0.126 56.306 56.400 0.053 0.000 0.919 393 E CB 0.780 30.452 29.700 -0.046 0.000 0.955 393 E HN 0.305 nan 8.360 nan 0.000 0.455 394 V N 5.220 125.224 119.914 0.150 0.000 2.426 394 V HA -0.068 4.046 4.120 -0.011 0.000 0.242 394 V C 0.818 177.082 176.094 0.283 0.000 1.036 394 V CA 0.585 62.989 62.300 0.174 0.000 1.044 394 V CB -0.584 31.324 31.823 0.141 0.000 0.688 394 V HN 0.972 nan 8.190 nan 0.000 0.462 395 F N 0.666 120.652 119.950 0.059 0.000 3.058 395 F HA -0.061 4.460 4.527 -0.010 0.000 0.295 395 F C 0.470 176.339 175.800 0.116 0.000 0.875 395 F CA 0.714 58.763 58.000 0.081 0.000 1.150 395 F CB -1.152 37.910 39.000 0.104 0.000 1.175 395 F HN 0.291 nan 8.300 nan 0.000 0.599 396 G N -0.527 108.336 108.800 0.104 0.000 2.708 396 G HA2 0.648 4.601 3.960 -0.011 0.000 0.289 396 G HA3 0.648 4.601 3.960 -0.011 0.000 0.289 396 G C -3.080 171.886 174.900 0.110 0.000 1.416 396 G CA -0.926 44.221 45.100 0.079 0.000 0.829 396 G HN -0.151 nan 8.290 nan 0.000 0.480 397 P HA 0.288 nan 4.420 nan 0.000 0.241 397 P C -0.650 176.839 177.300 0.315 0.000 1.760 397 P CA -0.027 63.233 63.100 0.266 0.000 1.081 397 P CB 0.292 31.969 31.700 -0.038 0.000 1.975 398 V N 4.194 124.332 119.914 0.373 0.000 2.524 398 V HA 0.278 4.391 4.120 -0.011 0.000 0.297 398 V C -0.190 176.066 176.094 0.271 0.000 1.035 398 V CA -0.830 61.651 62.300 0.302 0.000 0.867 398 V CB 2.247 34.174 31.823 0.172 0.000 1.004 398 V HN 0.167 nan 8.190 nan 0.000 0.426 399 L N 4.755 126.153 121.223 0.292 0.000 2.307 399 L HA 0.932 5.266 4.340 -0.011 0.000 0.284 399 L C 0.249 177.224 176.870 0.174 0.000 1.023 399 L CA -0.132 54.806 54.840 0.164 0.000 0.810 399 L CB 1.473 43.590 42.059 0.098 0.000 1.231 399 L HN 0.756 nan 8.230 nan 0.000 0.423 400 A N 5.204 128.124 122.820 0.168 0.000 2.288 400 A HA 0.742 5.055 4.320 -0.011 0.000 0.320 400 A C -1.117 176.635 177.584 0.280 0.000 1.217 400 A CA -0.524 51.653 52.037 0.235 0.000 0.840 400 A CB 0.992 20.167 19.000 0.293 0.000 1.179 400 A HN 0.521 nan 8.150 nan 0.000 0.504 401 V N 3.815 123.882 119.914 0.256 0.000 2.448 401 V HA 0.477 4.590 4.120 -0.011 0.000 0.295 401 V C -0.046 176.166 176.094 0.197 0.000 1.025 401 V CA -0.671 61.770 62.300 0.235 0.000 0.859 401 V CB 1.444 33.376 31.823 0.182 0.000 0.988 401 V HN 0.892 nan 8.190 nan 0.000 0.431 402 K N 1.509 122.036 120.400 0.211 0.000 2.400 402 K HA 0.687 5.000 4.320 -0.011 0.000 0.246 402 K C -0.476 176.185 176.600 0.101 0.000 0.995 402 K CA -0.573 55.758 56.287 0.072 0.000 0.840 402 K CB 2.608 35.053 32.500 -0.091 0.000 1.293 402 K HN 0.716 nan 8.250 nan 0.000 0.445 403 T N 0.505 115.082 114.554 0.038 0.000 2.932 403 T HA 0.770 5.114 4.350 -0.011 0.000 0.289 403 T C -1.223 173.509 174.700 0.053 0.000 1.039 403 T CA -0.634 61.469 62.100 0.006 0.000 1.024 403 T CB 0.472 69.300 68.868 -0.066 0.000 1.090 403 T HN 0.420 nan 8.240 nan 0.000 0.496 404 F N 0.613 120.468 119.950 -0.158 0.000 2.662 404 F HA 0.691 5.212 4.527 -0.011 0.000 0.312 404 F C 0.582 176.186 175.800 -0.327 0.000 1.113 404 F CA -0.412 57.480 58.000 -0.181 0.000 0.951 404 F CB 1.032 39.950 39.000 -0.137 0.000 1.344 404 F HN 0.490 nan 8.300 nan 0.000 0.462 405 S N -0.765 114.880 115.700 -0.092 0.000 2.691 405 S HA 0.247 4.711 4.470 -0.011 0.000 0.241 405 S C 0.612 175.326 174.600 0.190 0.000 1.077 405 S CA 0.691 58.733 58.200 -0.264 0.000 0.900 405 S CB -0.419 62.705 63.200 -0.127 0.000 0.805 405 S HN 1.080 nan 8.310 nan 0.000 0.529 406 T N -0.477 114.286 114.554 0.348 0.000 2.936 406 T HA 0.514 4.857 4.350 -0.011 0.000 0.282 406 T C 0.722 175.647 174.700 0.375 0.000 1.003 406 T CA -0.430 61.875 62.100 0.342 0.000 1.005 406 T CB 1.861 70.839 68.868 0.183 0.000 1.097 406 T HN 0.252 nan 8.240 nan 0.000 0.532 407 E N 0.111 120.499 120.200 0.313 0.000 2.047 407 E HA -0.197 4.146 4.350 -0.011 0.000 0.191 407 E C 1.899 178.539 176.600 0.067 0.000 0.987 407 E CA 1.191 57.736 56.400 0.242 0.000 0.799 407 E CB -0.088 29.740 29.700 0.214 0.000 0.752 407 E HN 0.860 nan 8.360 nan 0.000 0.449 408 E N 0.394 120.633 120.200 0.066 0.000 2.130 408 E HA -0.279 4.065 4.350 -0.011 0.000 0.196 408 E C 1.949 178.548 176.600 -0.001 0.000 0.998 408 E CA 1.326 57.743 56.400 0.028 0.000 0.806 408 E CB 0.005 29.727 29.700 0.037 0.000 0.738 408 E HN 0.327 nan 8.360 nan 0.000 0.459 409 E N -0.562 119.642 120.200 0.007 0.000 2.107 409 E HA -0.134 4.210 4.350 -0.011 0.000 0.191 409 E C 1.926 178.449 176.600 -0.129 0.000 0.982 409 E CA 0.732 57.128 56.400 -0.007 0.000 0.809 409 E CB -0.046 29.704 29.700 0.083 0.000 0.756 409 E HN 0.325 nan 8.360 nan 0.000 0.459 410 A N 1.056 123.645 122.820 -0.386 0.000 1.877 410 A HA -0.163 4.151 4.320 -0.011 0.000 0.216 410 A C 2.114 179.514 177.584 -0.306 0.000 1.186 410 A CA 1.091 52.695 52.037 -0.723 0.000 0.620 410 A CB -0.581 17.556 19.000 -1.438 0.000 0.822 410 A HN 0.259 nan 8.150 nan 0.000 0.443 411 I N 0.106 120.573 120.570 -0.172 0.000 2.226 411 I HA -0.266 3.898 4.170 -0.011 0.000 0.245 411 I C 2.047 178.141 176.117 -0.038 0.000 1.100 411 I CA 1.238 62.492 61.300 -0.076 0.000 1.374 411 I CB -0.430 37.549 38.000 -0.036 0.000 1.057 411 I HN 0.309 nan 8.210 nan 0.000 0.413 412 N N 0.740 119.425 118.700 -0.025 0.000 2.188 412 N HA -0.093 4.641 4.740 -0.011 0.000 0.184 412 N C 1.935 177.480 175.510 0.058 0.000 1.018 412 N CA 1.152 54.211 53.050 0.015 0.000 0.858 412 N CB -0.275 38.222 38.487 0.016 0.000 0.989 412 N HN 0.328 nan 8.380 nan 0.000 0.426 413 L N 0.555 121.816 121.223 0.063 0.000 2.056 413 L HA -0.062 4.272 4.340 -0.011 0.000 0.207 413 L C 2.402 179.396 176.870 0.207 0.000 1.078 413 L CA 1.005 55.964 54.840 0.198 0.000 0.749 413 L CB -0.481 41.693 42.059 0.191 0.000 0.901 413 L HN 0.092 nan 8.230 nan 0.000 0.433 414 A N 0.230 123.087 122.820 0.061 0.000 1.908 414 A HA -0.207 4.107 4.320 -0.011 0.000 0.218 414 A C 1.832 179.412 177.584 -0.007 0.000 1.181 414 A CA 1.968 54.006 52.037 0.002 0.000 0.627 414 A CB -0.510 18.464 19.000 -0.043 0.000 0.818 414 A HN 0.452 nan 8.150 nan 0.000 0.445 415 N N 0.092 118.800 118.700 0.012 0.000 2.398 415 N HA 0.005 4.738 4.740 -0.011 0.000 0.188 415 N C -0.254 175.282 175.510 0.044 0.000 1.122 415 N CA 0.421 53.477 53.050 0.009 0.000 0.866 415 N CB -0.144 38.344 38.487 0.002 0.000 0.970 415 N HN 0.454 nan 8.380 nan 0.000 0.462 416 D N 0.604 121.065 120.400 0.102 0.000 2.767 416 D HA 0.061 4.694 4.640 -0.011 0.000 0.231 416 D C -0.669 175.711 176.300 0.132 0.000 1.105 416 D CA 0.250 54.354 54.000 0.174 0.000 1.024 416 D CB -0.134 40.865 40.800 0.332 0.000 1.123 416 D HN -0.088 nan 8.370 nan 0.000 0.470 417 T N -0.178 114.408 114.554 0.054 0.000 2.942 417 T HA 0.084 4.427 4.350 -0.011 0.000 0.327 417 T C 0.799 175.496 174.700 -0.005 0.000 1.360 417 T CA -0.747 61.351 62.100 -0.003 0.000 1.055 417 T CB 0.809 69.616 68.868 -0.103 0.000 1.261 417 T HN 0.330 nan 8.240 nan 0.000 0.485 418 H N 2.256 121.279 119.070 -0.078 0.000 2.548 418 H HA 0.168 4.717 4.556 -0.011 0.000 0.268 418 H C 0.063 175.270 175.328 -0.202 0.000 0.975 418 H CA -0.007 55.946 56.048 -0.159 0.000 1.195 418 H CB -0.339 29.283 29.762 -0.234 0.000 1.397 418 H HN 0.506 nan 8.280 nan 0.000 0.572 419 Y N 0.683 120.758 120.300 -0.375 0.000 2.289 419 Y HA 0.409 4.952 4.550 -0.011 0.000 0.332 419 Y C 1.274 177.086 175.900 -0.146 0.000 1.324 419 Y CA 0.211 58.162 58.100 -0.248 0.000 1.478 419 Y CB 1.265 39.543 38.460 -0.304 0.000 1.378 419 Y HN 0.252 nan 8.280 nan 0.000 0.558 420 G N 0.644 109.496 108.800 0.088 0.000 5.061 420 G HA2 0.199 4.153 3.960 -0.011 0.000 0.213 420 G HA3 0.199 4.153 3.960 -0.011 0.000 0.213 420 G C -0.634 174.218 174.900 -0.081 0.000 1.463 420 G CA -0.225 44.864 45.100 -0.019 0.000 0.617 420 G HN 0.451 nan 8.290 nan 0.000 0.289 421 L N 0.811 121.971 121.223 -0.106 0.000 2.255 421 L HA 0.770 5.103 4.340 -0.011 0.000 0.196 421 L C 1.398 178.073 176.870 -0.326 0.000 1.202 421 L CA 1.786 56.507 54.840 -0.199 0.000 0.819 421 L CB -0.577 41.395 42.059 -0.144 0.000 1.006 421 L HN 0.254 nan 8.230 nan 0.000 0.480 422 G N -1.178 107.466 108.800 -0.260 0.000 2.705 422 G HA2 0.593 4.546 3.960 -0.011 0.000 0.299 422 G HA3 0.593 4.546 3.960 -0.011 0.000 0.299 422 G C -1.398 173.401 174.900 -0.168 0.000 1.315 422 G CA 0.265 45.166 45.100 -0.331 0.000 1.045 422 G HN 0.746 nan 8.290 nan 0.000 0.517 423 S N -2.595 113.043 115.700 -0.104 0.000 2.678 423 S HA 0.645 5.109 4.470 -0.011 0.000 0.290 423 S C -0.964 173.708 174.600 0.120 0.000 1.047 423 S CA -0.111 58.087 58.200 -0.002 0.000 0.851 423 S CB 0.937 64.084 63.200 -0.089 0.000 1.058 423 S HN 2.202 nan 8.310 nan 0.000 0.451 424 A N 1.592 124.497 122.820 0.142 0.000 2.393 424 A HA 0.843 5.156 4.320 -0.011 0.000 0.306 424 A C -0.940 176.689 177.584 0.075 0.000 1.050 424 A CA -0.852 51.281 52.037 0.159 0.000 0.724 424 A CB 1.750 20.855 19.000 0.177 0.000 1.248 424 A HN 1.539 nan 8.150 nan 0.000 0.424 425 V N 3.196 123.149 119.914 0.064 0.000 2.448 425 V HA 0.543 4.656 4.120 -0.011 0.000 0.295 425 V C -0.514 175.621 176.094 0.070 0.000 1.025 425 V CA -0.541 61.811 62.300 0.086 0.000 0.859 425 V CB 1.423 33.301 31.823 0.093 0.000 0.988 425 V HN 0.854 nan 8.190 nan 0.000 0.431 426 M N 3.971 123.635 119.600 0.107 0.000 2.114 426 M HA 0.666 5.140 4.480 -0.011 0.000 0.332 426 M C -0.314 176.079 176.300 0.155 0.000 1.014 426 M CA -0.052 55.291 55.300 0.072 0.000 0.956 426 M CB 0.857 33.473 32.600 0.026 0.000 1.551 426 M HN 0.729 nan 8.290 nan 0.000 0.427 427 S N 2.302 118.054 115.700 0.087 0.000 2.586 427 S HA 0.317 4.780 4.470 -0.011 0.000 0.296 427 S C 0.104 174.703 174.600 -0.001 0.000 1.120 427 S CA -0.569 57.668 58.200 0.062 0.000 0.927 427 S CB 0.820 64.023 63.200 0.005 0.000 1.114 427 S HN 0.694 nan 8.310 nan 0.000 0.453 428 N N 2.181 120.880 118.700 -0.003 0.000 2.381 428 N HA -0.021 4.712 4.740 -0.011 0.000 0.182 428 N C 0.098 175.588 175.510 -0.035 0.000 1.025 428 N CA 0.674 53.717 53.050 -0.012 0.000 0.888 428 N CB -0.175 38.311 38.487 -0.001 0.000 0.965 428 N HN 0.719 nan 8.380 nan 0.000 0.438 429 D N 0.744 121.107 120.400 -0.063 0.000 2.344 429 D HA 0.026 4.660 4.640 -0.011 0.000 0.253 429 D C 0.936 177.181 176.300 -0.090 0.000 1.255 429 D CA -0.297 53.653 54.000 -0.084 0.000 0.894 429 D CB 0.630 41.356 40.800 -0.124 0.000 1.067 429 D HN -0.163 nan 8.370 nan 0.000 0.492 430 L N 3.827 125.010 121.223 -0.066 0.000 2.156 430 L HA -0.037 4.297 4.340 -0.011 0.000 0.208 430 L C 2.148 178.977 176.870 -0.069 0.000 1.095 430 L CA 1.309 56.114 54.840 -0.059 0.000 0.770 430 L CB -0.446 41.587 42.059 -0.043 0.000 0.914 430 L HN 0.524 nan 8.230 nan 0.000 0.439 431 E N -0.974 119.182 120.200 -0.074 0.000 2.106 431 E HA -0.193 4.150 4.350 -0.011 0.000 0.192 431 E C 2.274 178.816 176.600 -0.096 0.000 0.984 431 E CA 0.499 56.855 56.400 -0.073 0.000 0.806 431 E CB -0.049 29.612 29.700 -0.065 0.000 0.750 431 E HN 0.317 nan 8.360 nan 0.000 0.458 432 R N 0.498 120.915 120.500 -0.139 0.000 2.092 432 R HA -0.123 4.211 4.340 -0.011 0.000 0.231 432 R C 2.243 178.445 176.300 -0.163 0.000 1.119 432 R CA 1.223 57.201 56.100 -0.204 0.000 0.970 432 R CB -0.290 29.790 30.300 -0.367 0.000 0.864 432 R HN 0.248 nan 8.270 nan 0.000 0.440 433 C N 0.479 119.705 119.300 -0.123 0.000 2.413 433 C HA -0.099 4.354 4.460 -0.011 0.000 0.276 433 C C 2.553 177.510 174.990 -0.055 0.000 1.236 433 C CA 1.036 60.014 59.018 -0.067 0.000 1.735 433 C CB -0.870 26.839 27.740 -0.052 0.000 2.031 433 C HN 0.614 nan 8.230 nan 0.000 0.474 434 E N 0.599 120.763 120.200 -0.060 0.000 2.085 434 E HA -0.252 4.092 4.350 -0.011 0.000 0.194 434 E C 2.418 178.987 176.600 -0.052 0.000 0.994 434 E CA 1.099 57.467 56.400 -0.054 0.000 0.801 434 E CB -0.229 29.441 29.700 -0.051 0.000 0.743 434 E HN 0.502 nan 8.360 nan 0.000 0.453 435 R N -0.190 120.276 120.500 -0.056 0.000 2.083 435 R HA -0.175 4.158 4.340 -0.011 0.000 0.237 435 R C 2.421 178.698 176.300 -0.038 0.000 1.137 435 R CA 1.480 57.551 56.100 -0.049 0.000 0.951 435 R CB -0.175 30.090 30.300 -0.058 0.000 0.851 435 R HN 0.200 nan 8.270 nan 0.000 0.434 436 L N 0.252 121.456 121.223 -0.031 0.000 2.109 436 L HA -0.123 4.211 4.340 -0.011 0.000 0.207 436 L C 2.536 179.388 176.870 -0.030 0.000 1.086 436 L CA 1.689 56.523 54.840 -0.009 0.000 0.760 436 L CB -0.440 41.644 42.059 0.042 0.000 0.910 436 L HN 0.265 nan 8.230 nan 0.000 0.437 437 S N -0.727 114.948 115.700 -0.042 0.000 2.383 437 S HA -0.245 4.219 4.470 -0.011 0.000 0.229 437 S C 2.003 176.559 174.600 -0.074 0.000 1.030 437 S CA 1.141 59.302 58.200 -0.066 0.000 1.002 437 S CB -0.387 62.771 63.200 -0.071 0.000 0.829 437 S HN 0.408 nan 8.310 nan 0.000 0.467 438 K N 1.271 121.635 120.400 -0.060 0.000 2.103 438 K HA 0.174 4.487 4.320 -0.011 0.000 0.204 438 K C 2.483 179.051 176.600 -0.054 0.000 1.052 438 K CA 1.087 57.339 56.287 -0.058 0.000 0.945 438 K CB -0.403 32.068 32.500 -0.048 0.000 0.722 438 K HN 0.528 nan 8.250 nan 0.000 0.443 439 A N 1.288 124.081 122.820 -0.045 0.000 2.021 439 A HA 0.073 4.387 4.320 -0.011 0.000 0.216 439 A C 1.041 178.598 177.584 -0.045 0.000 1.163 439 A CA 0.138 52.152 52.037 -0.038 0.000 0.676 439 A CB -0.202 18.782 19.000 -0.026 0.000 0.818 439 A HN 0.107 nan 8.150 nan 0.000 0.453 440 L N 1.174 122.364 121.223 -0.055 0.000 2.462 440 L HA 0.038 4.371 4.340 -0.011 0.000 0.272 440 L C 0.087 176.909 176.870 -0.080 0.000 1.166 440 L CA -0.045 54.756 54.840 -0.066 0.000 0.880 440 L CB 0.453 42.466 42.059 -0.076 0.000 1.142 440 L HN 0.398 nan 8.230 nan 0.000 0.473 441 Q N 3.898 123.656 119.800 -0.070 0.000 2.681 441 Q HA 0.544 4.877 4.340 -0.011 0.000 0.222 441 Q C -0.374 175.570 176.000 -0.092 0.000 1.258 441 Q CA -0.259 55.501 55.803 -0.072 0.000 1.014 441 Q CB 0.866 29.576 28.738 -0.047 0.000 1.384 441 Q HN 0.718 nan 8.270 nan 0.000 0.570 442 A N -0.083 122.658 122.820 -0.131 0.000 2.610 442 A HA 0.687 5.001 4.320 -0.011 0.000 0.291 442 A C 0.601 178.045 177.584 -0.233 0.000 1.086 442 A CA -0.340 51.590 52.037 -0.179 0.000 0.677 442 A CB 0.828 19.702 19.000 -0.209 0.000 1.278 442 A HN 0.517 nan 8.150 nan 0.000 0.414 443 G N -0.498 108.125 108.800 -0.294 0.000 2.494 443 G HA2 0.367 4.320 3.960 -0.011 0.000 0.216 443 G HA3 0.367 4.320 3.960 -0.011 0.000 0.216 443 G C 0.253 174.876 174.900 -0.462 0.000 1.140 443 G CA 0.823 45.715 45.100 -0.347 0.000 0.801 443 G HN 0.560 nan 8.290 nan 0.000 0.536 444 I N 0.670 120.887 120.570 -0.589 0.000 2.466 444 I HA 0.389 4.552 4.170 -0.011 0.000 0.289 444 I C -1.101 174.577 176.117 -0.731 0.000 1.026 444 I CA -0.873 59.956 61.300 -0.784 0.000 1.078 444 I CB 2.873 40.129 38.000 -1.239 0.000 1.249 444 I HN -0.296 nan 8.210 nan 0.000 0.429 445 V N 4.951 124.502 119.914 -0.606 0.000 2.409 445 V HA 0.384 4.498 4.120 -0.011 0.000 0.291 445 V C -0.790 175.065 176.094 -0.398 0.000 1.020 445 V CA -0.572 61.475 62.300 -0.423 0.000 0.848 445 V CB 1.526 33.209 31.823 -0.232 0.000 0.990 445 V HN 0.572 nan 8.190 nan 0.000 0.430 446 W N 5.034 126.273 121.300 -0.100 0.000 2.417 446 W HA 0.636 5.289 4.660 -0.011 0.000 0.317 446 W C -0.420 176.019 176.519 -0.133 0.000 1.121 446 W CA -0.941 56.336 57.345 -0.113 0.000 1.208 446 W CB 1.551 30.932 29.460 -0.131 0.000 1.253 446 W HN 0.399 nan 8.180 nan 0.000 0.533 447 I N 4.705 125.322 120.570 0.078 0.000 2.382 447 I HA 0.117 4.280 4.170 -0.011 0.000 0.286 447 I C 0.158 176.215 176.117 -0.101 0.000 1.002 447 I CA -0.573 60.719 61.300 -0.013 0.000 1.135 447 I CB 0.956 38.942 38.000 -0.023 0.000 1.288 447 I HN 0.431 nan 8.210 nan 0.000 0.448 448 N N 3.558 122.175 118.700 -0.138 0.000 2.741 448 N HA -0.176 4.558 4.740 -0.011 0.000 0.250 448 N C -0.573 174.560 175.510 -0.630 0.000 1.115 448 N CA 1.205 54.113 53.050 -0.237 0.000 0.724 448 N CB -1.122 37.289 38.487 -0.128 0.000 1.090 448 N HN 0.860 nan 8.380 nan 0.000 0.558 449 C N -4.092 114.743 119.300 -0.775 0.000 3.272 449 C HA 0.946 5.400 4.460 -0.011 0.000 0.363 449 C C -1.151 173.333 174.990 -0.844 0.000 1.514 449 C CA -0.382 57.651 59.018 -1.642 0.000 1.185 449 C CB 1.598 28.213 27.740 -1.875 0.000 1.716 449 C HN 0.753 nan 8.230 nan 0.000 0.440 450 A N 0.028 122.315 122.820 -0.889 0.000 2.512 450 A HA 0.712 5.025 4.320 -0.011 0.000 0.294 450 A C -0.234 176.860 177.584 -0.817 0.000 1.054 450 A CA 0.332 51.930 52.037 -0.732 0.000 0.756 450 A CB 1.016 19.897 19.000 -0.197 0.000 1.293 450 A HN 1.620 nan 8.150 nan 0.000 0.395 451 Q N -2.074 116.523 119.800 -2.005 0.000 4.421 451 Q HA -0.098 4.236 4.340 -0.011 0.000 0.222 451 Q C -2.220 173.601 176.000 -0.299 0.000 0.800 451 Q CA 1.616 56.836 55.803 -0.972 0.000 0.996 451 Q CB -2.977 25.603 28.738 -0.263 0.000 0.725 451 Q HN 0.668 nan 8.270 nan 0.000 1.098 452 P HA 0.165 nan 4.420 nan 0.000 0.264 452 P C -0.356 177.086 177.300 0.237 0.000 1.193 452 P CA 0.651 63.723 63.100 -0.046 0.000 0.763 452 P CB 0.610 32.279 31.700 -0.052 0.000 0.810 453 S N 2.814 118.488 115.700 -0.044 0.000 2.653 453 S HA 0.494 4.958 4.470 -0.011 0.000 0.272 453 S C -0.569 173.927 174.600 -0.173 0.000 1.221 453 S CA -0.768 57.466 58.200 0.057 0.000 1.149 453 S CB -0.496 62.578 63.200 -0.211 0.000 1.029 453 S HN 0.080 nan 8.310 nan 0.000 0.481 454 F N 3.284 123.296 119.950 0.103 0.000 2.412 454 F HA 0.309 4.829 4.527 -0.011 0.000 0.348 454 F C 1.871 177.583 175.800 -0.146 0.000 1.102 454 F CA -1.196 56.797 58.000 -0.012 0.000 1.196 454 F CB 0.829 39.835 39.000 0.010 0.000 1.144 454 F HN 0.569 nan 8.300 nan 0.000 0.541 455 I N 0.364 120.883 120.570 -0.086 0.000 2.916 455 I HA -0.162 4.001 4.170 -0.011 0.000 0.267 455 I C 1.048 176.831 176.117 -0.557 0.000 1.263 455 I CA 1.317 62.385 61.300 -0.386 0.000 1.471 455 I CB -0.594 37.117 38.000 -0.481 0.000 1.089 455 I HN 0.649 nan 8.210 nan 0.000 0.468 456 Q N 1.864 121.472 119.800 -0.321 0.000 2.398 456 Q HA 0.389 4.722 4.340 -0.011 0.000 0.204 456 Q C 0.804 176.816 176.000 0.021 0.000 0.932 456 Q CA 0.752 56.430 55.803 -0.209 0.000 0.916 456 Q CB 0.161 28.843 28.738 -0.093 0.000 1.024 456 Q HN 0.683 nan 8.270 nan 0.000 0.504 457 A N 1.746 124.594 122.820 0.045 0.000 2.324 457 A HA 0.566 4.879 4.320 -0.011 0.000 0.330 457 A C -2.475 175.137 177.584 0.047 0.000 1.165 457 A CA -1.906 50.181 52.037 0.082 0.000 0.813 457 A CB 0.399 19.459 19.000 0.101 0.000 1.197 457 A HN -0.063 nan 8.150 nan 0.000 0.484 458 P HA 0.044 nan 4.420 nan 0.000 0.267 458 P C -0.870 176.356 177.300 -0.122 0.000 1.205 458 P CA 0.204 63.144 63.100 -0.267 0.000 0.765 458 P CB 0.506 31.599 31.700 -1.012 0.000 0.828 459 W N 3.865 125.021 121.300 -0.239 0.000 2.739 459 W HA 0.562 5.215 4.660 -0.012 0.000 0.331 459 W C -0.668 175.779 176.519 -0.120 0.000 1.049 459 W CA 0.225 57.458 57.345 -0.187 0.000 1.234 459 W CB 2.562 31.891 29.460 -0.218 0.000 1.404 459 W HN 0.754 nan 8.180 nan 0.000 0.477 460 G N 1.761 110.308 108.800 -0.423 0.000 2.337 460 G HA2 0.401 4.354 3.960 -0.011 0.000 0.298 460 G HA3 0.401 4.354 3.960 -0.011 0.000 0.298 460 G C -1.395 173.322 174.900 -0.306 0.000 1.335 460 G CA -0.209 44.763 45.100 -0.215 0.000 0.875 460 G HN 0.797 nan 8.290 nan 0.000 0.579 461 G N -1.282 107.423 108.800 -0.158 0.000 2.932 461 G HA2 0.939 4.893 3.960 -0.011 0.000 0.283 461 G HA3 0.939 4.893 3.960 -0.011 0.000 0.283 461 G C -0.133 174.734 174.900 -0.054 0.000 1.336 461 G CA -0.210 44.808 45.100 -0.137 0.000 1.056 461 G HN 1.560 nan 8.290 nan 0.000 0.522 462 I N -3.725 116.823 120.570 -0.038 0.000 3.206 462 I HA 0.802 4.966 4.170 -0.011 0.000 0.313 462 I C 0.264 176.405 176.117 0.039 0.000 1.103 462 I CA -1.100 60.205 61.300 0.009 0.000 0.985 462 I CB 1.966 39.948 38.000 -0.030 0.000 1.240 462 I HN 0.701 nan 8.210 nan 0.000 0.464 463 K N 0.124 120.555 120.400 0.052 0.000 1.882 463 K HA -0.196 4.117 4.320 -0.011 0.000 0.199 463 K C 0.909 177.558 176.600 0.081 0.000 1.562 463 K CA 1.497 57.814 56.287 0.051 0.000 0.515 463 K CB -0.849 31.663 32.500 0.019 0.000 0.682 463 K HN 0.649 nan 8.250 nan 0.000 0.843 464 R N 0.905 121.431 120.500 0.043 0.000 2.316 464 R HA 0.031 4.365 4.340 -0.011 0.000 0.202 464 R C 1.548 177.946 176.300 0.163 0.000 1.029 464 R CA 1.017 57.144 56.100 0.045 0.000 1.018 464 R CB -0.222 30.017 30.300 -0.101 0.000 0.888 464 R HN 0.331 nan 8.270 nan 0.000 0.471 465 S N 0.186 116.004 115.700 0.197 0.000 2.607 465 S HA 0.157 4.621 4.470 -0.011 0.000 0.224 465 S C 1.128 175.778 174.600 0.083 0.000 0.969 465 S CA 0.553 58.866 58.200 0.188 0.000 0.927 465 S CB 0.234 63.497 63.200 0.105 0.000 0.772 465 S HN 0.701 nan 8.310 nan 0.000 0.533 466 G N 1.283 110.130 108.800 0.078 0.000 2.451 466 G HA2 -0.007 3.947 3.960 -0.011 0.000 0.208 466 G HA3 -0.007 3.947 3.960 -0.011 0.000 0.208 466 G C -0.748 174.202 174.900 0.083 0.000 1.248 466 G CA -0.398 44.679 45.100 -0.039 0.000 0.989 466 G HN 0.759 nan 8.290 nan 0.000 0.559 467 F N -2.702 117.273 119.950 0.042 0.000 2.858 467 F HA 0.759 5.278 4.527 -0.012 0.000 0.319 467 F C 0.518 176.335 175.800 0.028 0.000 1.166 467 F CA -0.033 57.977 58.000 0.016 0.000 0.899 467 F CB 0.967 39.974 39.000 0.012 0.000 1.332 467 F HN 2.555 nan 8.300 nan 0.000 0.461 468 G N 1.292 110.264 108.800 0.287 0.000 2.730 468 G HA2 0.300 4.253 3.960 -0.011 0.000 0.686 468 G HA3 0.300 4.253 3.960 -0.011 0.000 0.686 468 G C -1.809 173.142 174.900 0.084 0.000 1.343 468 G CA -1.104 44.095 45.100 0.165 0.000 0.826 468 G HN 0.826 nan 8.290 nan 0.000 0.582 469 R N 0.533 121.088 120.500 0.091 0.000 2.686 469 R HA 0.582 4.915 4.340 -0.011 0.000 0.283 469 R C -0.099 176.283 176.300 0.137 0.000 0.978 469 R CA -0.700 55.450 56.100 0.083 0.000 0.897 469 R CB 1.988 32.301 30.300 0.022 0.000 1.192 469 R HN 0.770 nan 8.270 nan 0.000 0.457 470 E N 1.775 122.060 120.200 0.141 0.000 2.264 470 E HA 0.644 4.987 4.350 -0.011 0.000 0.260 470 E C -0.324 176.297 176.600 0.036 0.000 0.961 470 E CA -0.921 55.541 56.400 0.104 0.000 0.834 470 E CB 1.576 31.329 29.700 0.088 0.000 1.230 470 E HN 0.314 nan 8.360 nan 0.000 0.412 471 L N -0.305 120.916 121.223 -0.004 0.000 0.585 471 L HA -0.264 4.070 4.340 -0.011 0.000 0.356 471 L C 0.726 177.749 176.870 0.256 0.000 0.963 471 L CA 0.633 55.460 54.840 -0.021 0.000 1.223 471 L CB -1.537 40.306 42.059 -0.361 0.000 0.011 471 L HN 1.004 nan 8.230 nan 0.000 0.091 472 G N 0.683 109.589 108.800 0.176 0.000 2.575 472 G HA2 -0.293 3.661 3.960 -0.011 0.000 0.267 472 G HA3 -0.293 3.661 3.960 -0.011 0.000 0.267 472 G C 0.378 175.535 174.900 0.429 0.000 1.264 472 G CA 0.754 46.059 45.100 0.342 0.000 0.935 472 G HN 0.927 nan 8.290 nan 0.000 0.568 473 E N -0.020 120.279 120.200 0.166 0.000 2.358 473 E HA 0.025 4.369 4.350 -0.011 0.000 0.195 473 E C 2.161 178.714 176.600 -0.079 0.000 1.010 473 E CA 1.197 57.577 56.400 -0.033 0.000 0.856 473 E CB -0.027 29.506 29.700 -0.278 0.000 0.795 473 E HN 0.580 nan 8.360 nan 0.000 0.504 474 W N 0.684 122.062 121.300 0.130 0.000 2.358 474 W HA -0.052 4.601 4.660 -0.012 0.000 0.303 474 W C 2.476 179.049 176.519 0.090 0.000 1.208 474 W CA 1.005 58.401 57.345 0.085 0.000 1.274 474 W CB -0.968 28.525 29.460 0.056 0.000 1.138 474 W HN 0.078 nan 8.180 nan 0.000 0.515 475 G N 0.686 109.705 108.800 0.366 0.000 2.442 475 G HA2 -0.242 3.711 3.960 -0.011 0.000 0.219 475 G HA3 -0.242 3.711 3.960 -0.011 0.000 0.219 475 G C 1.541 176.574 174.900 0.223 0.000 1.141 475 G CA 0.936 46.191 45.100 0.258 0.000 0.763 475 G HN 0.209 nan 8.290 nan 0.000 0.554 476 L N 0.080 121.458 121.223 0.258 0.000 2.056 476 L HA -0.025 4.309 4.340 -0.011 0.000 0.207 476 L C 2.775 179.735 176.870 0.149 0.000 1.078 476 L CA 1.978 56.940 54.840 0.204 0.000 0.749 476 L CB -0.268 41.923 42.059 0.221 0.000 0.901 476 L HN 0.267 nan 8.230 nan 0.000 0.433 477 E N 0.379 120.631 120.200 0.086 0.000 2.204 477 E HA -0.262 4.082 4.350 -0.011 0.000 0.195 477 E C 1.728 178.331 176.600 0.005 0.000 0.990 477 E CA 1.118 57.538 56.400 0.033 0.000 0.821 477 E CB -0.181 29.520 29.700 0.001 0.000 0.750 477 E HN 0.371 nan 8.360 nan 0.000 0.477 478 N N -1.096 117.569 118.700 -0.060 0.000 2.443 478 N HA -0.147 4.587 4.740 -0.011 0.000 0.184 478 N C 0.175 175.378 175.510 -0.511 0.000 1.037 478 N CA 0.936 53.814 53.050 -0.286 0.000 0.896 478 N CB -0.009 38.230 38.487 -0.413 0.000 0.959 478 N HN 0.272 nan 8.380 nan 0.000 0.442 479 Y N -1.077 119.250 120.300 0.045 0.000 2.612 479 Y HA 0.398 4.941 4.550 -0.012 0.000 0.250 479 Y C -0.299 175.623 175.900 0.037 0.000 1.175 479 Y CA -0.506 57.618 58.100 0.040 0.000 1.205 479 Y CB 0.569 39.044 38.460 0.026 0.000 1.201 479 Y HN -0.114 nan 8.280 nan 0.000 0.532 480 L N -0.024 121.266 121.223 0.111 0.000 2.334 480 L HA 0.565 4.898 4.340 -0.011 0.000 0.273 480 L C 0.081 176.981 176.870 0.050 0.000 1.013 480 L CA -0.895 53.991 54.840 0.077 0.000 0.816 480 L CB 2.008 44.100 42.059 0.055 0.000 1.278 480 L HN -0.069 nan 8.230 nan 0.000 0.431 481 S N 1.461 117.189 115.700 0.047 0.000 2.501 481 S HA 0.669 5.132 4.470 -0.011 0.000 0.301 481 S C -0.723 173.893 174.600 0.026 0.000 1.096 481 S CA -0.625 57.596 58.200 0.035 0.000 1.063 481 S CB 1.631 64.854 63.200 0.038 0.000 1.042 481 S HN 0.267 nan 8.310 nan 0.000 0.494 482 V N 4.950 124.875 119.914 0.018 0.000 2.407 482 V HA 0.473 4.586 4.120 -0.011 0.000 0.278 482 V C 0.204 176.304 176.094 0.009 0.000 1.037 482 V CA -0.598 61.710 62.300 0.014 0.000 0.900 482 V CB 1.028 32.856 31.823 0.007 0.000 0.983 482 V HN 0.872 nan 8.190 nan 0.000 0.459 483 K N 4.593 125.001 120.400 0.013 0.000 2.358 483 K HA 0.389 4.702 4.320 -0.011 0.000 0.260 483 K C -0.389 176.201 176.600 -0.017 0.000 0.956 483 K CA -0.551 55.736 56.287 0.000 0.000 0.834 483 K CB 1.410 33.917 32.500 0.012 0.000 1.102 483 K HN 0.773 nan 8.250 nan 0.000 0.431 484 Q N 3.839 123.612 119.800 -0.045 0.000 2.288 484 Q HA 0.216 4.550 4.340 -0.011 0.000 0.258 484 Q C -1.285 174.627 176.000 -0.147 0.000 0.957 484 Q CA -0.508 55.244 55.803 -0.085 0.000 0.919 484 Q CB 1.221 29.914 28.738 -0.075 0.000 1.185 484 Q HN 0.406 nan 8.270 nan 0.000 0.408 485 V N 4.372 124.113 119.914 -0.287 0.000 2.350 485 V HA 0.328 4.442 4.120 -0.011 0.000 0.285 485 V C -0.431 175.394 176.094 -0.448 0.000 1.014 485 V CA -0.518 61.531 62.300 -0.419 0.000 0.831 485 V CB 1.705 33.135 31.823 -0.655 0.000 1.000 485 V HN 0.783 nan 8.190 nan 0.000 0.433 486 T N 5.812 120.234 114.554 -0.220 0.000 2.809 486 T HA 0.524 4.868 4.350 -0.011 0.000 0.284 486 T C -0.321 174.385 174.700 0.010 0.000 0.992 486 T CA -0.482 61.561 62.100 -0.096 0.000 0.957 486 T CB 1.254 70.083 68.868 -0.065 0.000 0.942 486 T HN 0.656 nan 8.240 nan 0.000 0.439 487 R N 2.492 123.038 120.500 0.078 0.000 2.494 487 R HA 0.418 4.752 4.340 -0.011 0.000 0.305 487 R C -1.411 174.985 176.300 0.160 0.000 0.959 487 R CA -0.781 55.380 56.100 0.100 0.000 0.864 487 R CB 0.908 31.237 30.300 0.049 0.000 1.159 487 R HN 0.611 nan 8.270 nan 0.000 0.446 488 Y N 3.104 123.354 120.300 -0.084 0.000 2.436 488 Y HA 0.109 4.653 4.550 -0.011 0.000 0.336 488 Y C 0.632 176.363 175.900 -0.281 0.000 1.049 488 Y CA 0.696 58.533 58.100 -0.438 0.000 1.294 488 Y CB 1.626 39.821 38.460 -0.441 0.000 1.179 488 Y HN 0.739 nan 8.280 nan 0.000 0.520 489 T N 2.695 116.861 114.554 -0.647 0.000 3.022 489 T HA 0.079 4.423 4.350 -0.011 0.000 0.250 489 T C 0.530 174.909 174.700 -0.535 0.000 1.060 489 T CA 0.432 62.275 62.100 -0.427 0.000 1.013 489 T CB -0.144 68.591 68.868 -0.221 0.000 0.982 489 T HN 0.579 nan 8.240 nan 0.000 0.508 490 S N 0.564 115.693 115.700 -0.952 0.000 2.603 490 S HA 0.174 4.638 4.470 -0.011 0.000 0.268 490 S C 0.593 174.915 174.600 -0.463 0.000 1.317 490 S CA -0.310 57.500 58.200 -0.650 0.000 1.012 490 S CB 1.117 63.970 63.200 -0.578 0.000 0.926 490 S HN 0.341 nan 8.310 nan 0.000 0.539 491 D N 0.684 120.973 120.400 -0.184 0.000 2.349 491 D HA 0.161 4.795 4.640 -0.011 0.000 0.214 491 D C -0.109 176.216 176.300 0.041 0.000 1.063 491 D CA 0.102 54.071 54.000 -0.052 0.000 0.847 491 D CB 0.216 40.994 40.800 -0.037 0.000 0.933 491 D HN 0.430 nan 8.370 nan 0.000 0.513 492 E N 1.648 121.888 120.200 0.067 0.000 2.366 492 E HA 0.180 4.523 4.350 -0.011 0.000 0.266 492 E C -1.973 174.791 176.600 0.273 0.000 1.051 492 E CA -1.810 54.679 56.400 0.150 0.000 0.884 492 E CB 0.292 30.078 29.700 0.143 0.000 1.006 492 E HN 0.245 nan 8.360 nan 0.000 0.417 493 P HA -0.055 nan 4.420 nan 0.000 0.272 493 P C 0.749 178.243 177.300 0.324 0.000 1.223 493 P CA -0.229 63.018 63.100 0.245 0.000 0.784 493 P CB 0.788 32.589 31.700 0.167 0.000 0.923 494 W N 2.749 124.095 121.300 0.075 0.000 2.363 494 W HA -0.122 4.532 4.660 -0.010 0.000 0.296 494 W C 1.069 177.664 176.519 0.126 0.000 1.212 494 W CA 1.277 58.656 57.345 0.055 0.000 1.260 494 W CB -0.300 29.164 29.460 0.007 0.000 1.131 494 W HN 0.708 nan 8.180 nan 0.000 0.530 495 G N -0.075 108.799 108.800 0.123 0.000 2.153 495 G HA2 -0.372 3.582 3.960 -0.011 0.000 0.252 495 G HA3 -0.372 3.582 3.960 -0.011 0.000 0.252 495 G C 0.451 175.289 174.900 -0.103 0.000 0.994 495 G CA 0.306 45.397 45.100 -0.014 0.000 0.698 495 G HN 0.591 nan 8.290 nan 0.000 0.521 496 W N -0.412 120.703 121.300 -0.308 0.000 2.480 496 W HA 0.239 4.893 4.660 -0.010 0.000 0.299 496 W C 0.357 176.690 176.519 -0.311 0.000 1.187 496 W CA 0.950 58.055 57.345 -0.399 0.000 1.347 496 W CB 0.237 29.410 29.460 -0.477 0.000 1.121 496 W HN 0.197 nan 8.180 nan 0.000 0.533 497 Y N 1.449 121.752 120.300 0.004 0.000 2.403 497 Y HA 0.223 4.766 4.550 -0.011 0.000 0.323 497 Y C 0.245 176.101 175.900 -0.074 0.000 1.226 497 Y CA -0.497 57.559 58.100 -0.074 0.000 1.235 497 Y CB 0.515 39.029 38.460 0.091 0.000 1.248 497 Y HN -0.224 nan 8.280 nan 0.000 0.489 498 Q N 3.652 123.510 119.800 0.096 0.000 2.296 498 Q HA 0.285 4.619 4.340 -0.011 0.000 0.263 498 Q C -2.463 173.574 176.000 0.061 0.000 1.026 498 Q CA -1.657 54.166 55.803 0.034 0.000 0.912 498 Q CB 0.320 29.058 28.738 -0.001 0.000 1.198 498 Q HN 0.282 nan 8.270 nan 0.000 0.407 499 P HA 0.223 nan 4.420 nan 0.000 0.271 499 P C -2.462 174.855 177.300 0.027 0.000 1.218 499 P CA -1.039 62.090 63.100 0.050 0.000 0.780 499 P CB -0.003 31.726 31.700 0.048 0.000 0.901 500 P HA 0.190 nan 4.420 nan 0.000 0.278 500 P C -1.334 175.972 177.300 0.011 0.000 1.238 500 P CA -0.335 62.772 63.100 0.011 0.000 0.794 500 P CB 1.394 33.098 31.700 0.006 0.000 0.955 501 S N 0.000 115.704 115.700 0.007 0.000 2.498 501 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 501 S CA 0.000 58.204 58.200 0.006 0.000 1.107 501 S CB 0.000 63.202 63.200 0.003 0.000 0.593 501 S HN 0.000 nan 8.310 nan 0.000 0.517