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 3g65_1_B DATA FIRST_RESID 15 DATA SEQUENCE YSLVASLDNV RNLSTILKAI HFREHATCFA TKNGIKVTVE NAKCVQANAF DATA SEQUENCE IQAGIFQEFK VQEESVTFRI NLTVLLDCLS IFGSSPMPGT LTALRMCYQG DATA SEQUENCE YGYPLMLFLE EGGVVTVCKI NTQEPEETLD FDFCSTNVIN KIILQSEGLR DATA SEQUENCE EAFSELDMTS EVLQITMSPD KPYFRLSTFG NAGSSHLDYP KDSDLMEAFH DATA SEQUENCE CNQTQVNRYK ISLLKPSTKA LVLSCKVSIR TDNRGFLSLQ YMIRNEDGQI DATA SEQUENCE CFVEYYCCPD E 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 15 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.784 175.900 -0.193 0.000 1.272 15 Y CA 0.000 58.000 58.100 -0.166 0.000 1.940 15 Y CB 0.000 38.378 38.460 -0.136 0.000 1.050 16 S N -0.039 115.581 115.700 -0.134 0.000 1.929 16 S HA -0.247 4.223 4.470 -0.000 0.000 0.234 16 S C -0.585 173.960 174.600 -0.092 0.000 1.022 16 S CA 1.579 59.670 58.200 -0.182 0.000 1.520 16 S CB -1.075 61.900 63.200 -0.375 0.000 1.942 16 S HN 1.499 nan 8.310 nan 0.000 0.555 17 L N 1.363 122.529 121.223 -0.096 0.000 2.830 17 L HA 0.691 5.031 4.340 -0.000 0.000 0.259 17 L C -1.491 175.287 176.870 -0.152 0.000 0.943 17 L CA -0.256 54.499 54.840 -0.141 0.000 0.997 17 L CB 1.636 43.668 42.059 -0.046 0.000 1.427 17 L HN 0.144 nan 8.230 nan 0.000 0.456 18 V N 3.524 123.284 119.914 -0.255 0.000 2.588 18 V HA 0.971 5.090 4.120 -0.000 0.000 0.304 18 V C -0.146 175.756 176.094 -0.320 0.000 1.042 18 V CA -0.051 62.133 62.300 -0.193 0.000 0.877 18 V CB 1.776 33.529 31.823 -0.116 0.000 0.996 18 V HN 0.977 nan 8.190 nan 0.000 0.425 19 A N 2.888 125.598 122.820 -0.183 0.000 2.651 19 A HA 0.701 5.021 4.320 -0.000 0.000 0.290 19 A C -0.272 177.376 177.584 0.107 0.000 1.185 19 A CA -0.323 51.608 52.037 -0.177 0.000 0.746 19 A CB 1.408 20.170 19.000 -0.397 0.000 1.213 19 A HN 0.742 nan 8.150 nan 0.000 0.429 20 S N 1.370 117.160 115.700 0.150 0.000 2.601 20 S HA 0.751 5.221 4.470 -0.000 0.000 0.271 20 S C -0.676 174.107 174.600 0.305 0.000 1.305 20 S CA -0.110 58.205 58.200 0.192 0.000 1.022 20 S CB 0.780 64.050 63.200 0.117 0.000 0.940 20 S HN 1.304 nan 8.310 nan 0.000 0.525 21 L N 3.227 124.579 121.223 0.215 0.000 2.614 21 L HA 0.457 4.797 4.340 -0.000 0.000 0.264 21 L C -0.439 176.482 176.870 0.085 0.000 0.940 21 L CA -0.160 54.776 54.840 0.159 0.000 0.903 21 L CB 1.940 44.093 42.059 0.157 0.000 1.306 21 L HN 0.646 nan 8.230 nan 0.000 0.410 22 D N 1.698 122.127 120.400 0.049 0.000 2.317 22 D HA 0.050 4.690 4.640 -0.000 0.000 0.211 22 D C 0.136 176.443 176.300 0.011 0.000 0.966 22 D CA 1.049 55.065 54.000 0.027 0.000 0.876 22 D CB 0.182 40.992 40.800 0.017 0.000 0.927 22 D HN 0.338 nan 8.370 nan 0.000 0.519 23 N N 0.006 118.705 118.700 -0.001 0.000 2.617 23 N HA 0.056 4.796 4.740 -0.000 0.000 0.263 23 N C 0.718 176.218 175.510 -0.016 0.000 1.074 23 N CA -0.225 52.818 53.050 -0.012 0.000 0.841 23 N CB 1.283 39.752 38.487 -0.030 0.000 1.221 23 N HN -0.326 nan 8.380 nan 0.000 0.529 24 V N 3.669 123.591 119.914 0.015 0.000 2.380 24 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 24 V C 2.225 178.316 176.094 -0.006 0.000 1.063 24 V CA 1.740 64.055 62.300 0.025 0.000 1.055 24 V CB -0.391 31.468 31.823 0.060 0.000 0.657 24 V HN 0.621 nan 8.190 nan 0.000 0.455 25 R N 0.329 120.821 120.500 -0.013 0.000 2.159 25 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 25 R C 2.007 178.275 176.300 -0.054 0.000 1.131 25 R CA 1.444 57.528 56.100 -0.027 0.000 0.982 25 R CB -0.449 29.837 30.300 -0.023 0.000 0.868 25 R HN 0.544 nan 8.270 nan 0.000 0.453 26 N N 0.389 119.041 118.700 -0.080 0.000 2.519 26 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 26 N C 1.323 176.742 175.510 -0.152 0.000 1.062 26 N CA 0.870 53.841 53.050 -0.130 0.000 0.910 26 N CB 0.093 38.469 38.487 -0.185 0.000 0.958 26 N HN 0.198 nan 8.380 nan 0.000 0.445 27 L N -0.752 120.410 121.223 -0.102 0.000 2.600 27 L HA 0.202 4.542 4.340 -0.000 0.000 0.213 27 L C 1.949 178.806 176.870 -0.021 0.000 1.045 27 L CA 0.714 55.519 54.840 -0.060 0.000 0.863 27 L CB -0.755 41.303 42.059 -0.000 0.000 1.189 27 L HN 0.068 nan 8.230 nan 0.000 0.484 28 S N -1.696 113.994 115.700 -0.017 0.000 2.402 28 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 28 S C 1.718 176.299 174.600 -0.031 0.000 1.021 28 S CA 1.492 59.680 58.200 -0.020 0.000 0.974 28 S CB -1.128 62.062 63.200 -0.017 0.000 0.800 28 S HN 0.488 nan 8.310 nan 0.000 0.484 29 T N 2.630 117.164 114.554 -0.034 0.000 2.737 29 T HA 0.127 4.477 4.350 -0.000 0.000 0.265 29 T C 1.685 176.366 174.700 -0.031 0.000 1.038 29 T CA 1.296 63.375 62.100 -0.035 0.000 1.144 29 T CB -0.478 68.366 68.868 -0.040 0.000 0.866 29 T HN 0.446 nan 8.240 nan 0.000 0.434 30 I N 0.625 121.176 120.570 -0.031 0.000 2.394 30 I HA -0.080 4.090 4.170 -0.000 0.000 0.251 30 I C 1.956 178.074 176.117 0.001 0.000 1.136 30 I CA 1.078 62.367 61.300 -0.019 0.000 1.425 30 I CB -0.066 37.922 38.000 -0.020 0.000 1.079 30 I HN 0.230 nan 8.210 nan 0.000 0.425 31 L N 0.621 121.844 121.223 -0.000 0.000 2.083 31 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 31 L C 2.454 179.340 176.870 0.028 0.000 1.083 31 L CA 1.386 56.233 54.840 0.012 0.000 0.752 31 L CB -0.554 41.505 42.059 0.001 0.000 0.899 31 L HN 0.158 nan 8.230 nan 0.000 0.433 32 K N 0.140 120.542 120.400 0.003 0.000 2.211 32 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 32 K C 1.969 178.615 176.600 0.078 0.000 1.047 32 K CA 1.270 57.568 56.287 0.019 0.000 0.935 32 K CB -0.228 32.259 32.500 -0.021 0.000 0.728 32 K HN 0.293 nan 8.250 nan 0.000 0.452 33 A N 0.734 123.584 122.820 0.049 0.000 2.206 33 A HA -0.012 4.308 4.320 -0.000 0.000 0.211 33 A C 1.436 179.122 177.584 0.170 0.000 1.158 33 A CA 0.733 52.802 52.037 0.053 0.000 0.761 33 A CB 0.001 18.987 19.000 -0.024 0.000 0.801 33 A HN 0.128 nan 8.150 nan 0.000 0.473 34 I N -1.140 119.529 120.570 0.164 0.000 4.081 34 I HA 0.082 4.252 4.170 -0.000 0.000 0.333 34 I C 0.506 176.719 176.117 0.160 0.000 1.413 34 I CA 0.248 61.660 61.300 0.187 0.000 1.110 34 I CB -0.958 37.068 38.000 0.043 0.000 1.082 34 I HN 0.406 nan 8.210 nan 0.000 0.402 35 H N 2.487 121.609 119.070 0.086 0.000 2.745 35 H HA 0.141 4.697 4.556 -0.000 0.000 0.235 35 H C 0.262 175.640 175.328 0.083 0.000 1.815 35 H CA -0.206 55.841 56.048 -0.003 0.000 1.321 35 H CB -0.051 29.708 29.762 -0.006 0.000 1.716 35 H HN 0.282 nan 8.280 nan 0.000 0.546 36 F N 0.772 120.641 119.950 -0.136 0.000 2.683 36 F HA 0.533 5.060 4.527 -0.001 0.000 0.306 36 F C -0.346 175.361 175.800 -0.155 0.000 1.102 36 F CA -0.768 57.157 58.000 -0.126 0.000 1.244 36 F CB 0.378 39.386 39.000 0.013 0.000 1.029 36 F HN -0.029 nan 8.300 nan 0.000 0.545 37 R N 0.900 121.033 120.500 -0.612 0.000 2.707 37 R HA 0.198 4.537 4.340 -0.000 0.000 0.272 37 R C 0.557 176.626 176.300 -0.385 0.000 1.011 37 R CA -0.511 55.334 56.100 -0.426 0.000 0.893 37 R CB 1.785 31.811 30.300 -0.457 0.000 1.233 37 R HN 0.073 nan 8.270 nan 0.000 0.464 38 E N 0.653 120.699 120.200 -0.257 0.000 2.110 38 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 38 E C -0.095 176.240 176.600 -0.443 0.000 0.988 38 E CA 1.723 57.925 56.400 -0.330 0.000 0.804 38 E CB 0.228 29.728 29.700 -0.334 0.000 0.745 38 E HN 0.404 nan 8.360 nan 0.000 0.458 39 H N -1.654 117.363 119.070 -0.088 0.000 2.754 39 H HA 0.765 5.320 4.556 -0.000 0.000 0.352 39 H C -0.813 174.454 175.328 -0.101 0.000 1.213 39 H CA -0.532 55.478 56.048 -0.064 0.000 1.244 39 H CB 1.730 31.466 29.762 -0.042 0.000 1.843 39 H HN 0.121 nan 8.280 nan 0.000 0.587 40 A N 0.408 123.263 122.820 0.057 0.000 2.612 40 A HA 0.473 4.793 4.320 -0.000 0.000 0.293 40 A C -0.958 176.592 177.584 -0.057 0.000 1.075 40 A CA -0.648 51.370 52.037 -0.033 0.000 0.680 40 A CB 1.496 20.459 19.000 -0.061 0.000 1.279 40 A HN 0.527 nan 8.150 nan 0.000 0.411 41 T N 0.998 115.507 114.554 -0.075 0.000 2.794 41 T HA 0.509 4.859 4.350 -0.000 0.000 0.280 41 T C -0.495 174.104 174.700 -0.168 0.000 0.987 41 T CA -0.041 61.993 62.100 -0.110 0.000 0.993 41 T CB 0.353 69.202 68.868 -0.032 0.000 0.939 41 T HN 0.711 nan 8.240 nan 0.000 0.449 42 C N 3.610 122.676 119.300 -0.389 0.000 2.341 42 C HA 0.679 5.139 4.460 -0.000 0.000 0.338 42 C C -0.286 174.612 174.990 -0.154 0.000 1.257 42 C CA -0.958 57.803 59.018 -0.428 0.000 1.883 42 C CB -0.649 26.440 27.740 -1.085 0.000 2.334 42 C HN 0.924 nan 8.230 nan 0.000 0.524 43 F N 2.729 122.615 119.950 -0.107 0.000 2.659 43 F HA 0.618 5.145 4.527 -0.000 0.000 0.342 43 F C -0.071 175.787 175.800 0.096 0.000 1.168 43 F CA -0.188 57.823 58.000 0.019 0.000 1.003 43 F CB 0.535 39.564 39.000 0.049 0.000 1.267 43 F HN 0.702 nan 8.300 nan 0.000 0.463 44 A N 4.226 126.920 122.820 -0.210 0.000 2.303 44 A HA 0.762 5.081 4.320 -0.000 0.000 0.320 44 A C -0.192 177.317 177.584 -0.125 0.000 1.192 44 A CA 0.101 52.128 52.037 -0.017 0.000 0.821 44 A CB 0.948 20.038 19.000 0.152 0.000 1.188 44 A HN 0.790 nan 8.150 nan 0.000 0.492 45 T N -0.452 114.129 114.554 0.045 0.000 2.572 45 T HA 0.432 4.781 4.350 -0.000 0.000 0.244 45 T C 0.844 175.677 174.700 0.222 0.000 0.860 45 T CA -0.315 61.827 62.100 0.070 0.000 1.125 45 T CB 0.564 69.493 68.868 0.102 0.000 1.491 45 T HN 0.395 nan 8.240 nan 0.000 0.532 46 K N 0.443 120.949 120.400 0.177 0.000 2.305 46 K HA 0.107 4.427 4.320 -0.000 0.000 0.199 46 K C 1.839 178.508 176.600 0.115 0.000 1.047 46 K CA 0.580 56.984 56.287 0.195 0.000 0.976 46 K CB -0.147 32.433 32.500 0.134 0.000 0.765 46 K HN 0.343 nan 8.250 nan 0.000 0.474 47 N N 0.117 118.879 118.700 0.103 0.000 2.300 47 N HA -0.027 4.712 4.740 -0.000 0.000 0.179 47 N C 0.915 176.352 175.510 -0.122 0.000 1.016 47 N CA 1.146 54.250 53.050 0.091 0.000 0.876 47 N CB 0.508 39.156 38.487 0.268 0.000 0.979 47 N HN 0.304 nan 8.380 nan 0.000 0.432 48 G N -0.710 107.927 108.800 -0.271 0.000 2.373 48 G HA2 0.211 4.171 3.960 -0.000 0.000 0.250 48 G HA3 0.211 4.171 3.960 -0.000 0.000 0.250 48 G C -1.591 173.149 174.900 -0.267 0.000 1.304 48 G CA -0.781 43.906 45.100 -0.688 0.000 0.948 48 G HN -0.017 nan 8.290 nan 0.000 0.474 49 I N 0.544 120.967 120.570 -0.244 0.000 2.648 49 I HA 0.650 4.820 4.170 -0.000 0.000 0.304 49 I C -0.130 175.981 176.117 -0.010 0.000 1.009 49 I CA -0.864 60.444 61.300 0.014 0.000 1.114 49 I CB 2.237 40.320 38.000 0.139 0.000 1.293 49 I HN 0.492 nan 8.210 nan 0.000 0.449 50 K N 4.788 125.293 120.400 0.175 0.000 2.668 50 K HA 0.500 4.820 4.320 -0.000 0.000 0.246 50 K C -1.960 174.735 176.600 0.159 0.000 0.976 50 K CA -0.408 56.029 56.287 0.249 0.000 0.902 50 K CB 1.766 34.527 32.500 0.436 0.000 1.172 50 K HN 0.442 nan 8.250 nan 0.000 0.452 51 V N 2.854 122.823 119.914 0.092 0.000 2.439 51 V HA 0.379 4.499 4.120 -0.000 0.000 0.282 51 V C 0.122 176.229 176.094 0.023 0.000 1.039 51 V CA -0.559 61.756 62.300 0.025 0.000 0.913 51 V CB 1.419 33.243 31.823 0.002 0.000 0.983 51 V HN 0.811 nan 8.190 nan 0.000 0.460 52 T N 4.410 118.963 114.554 -0.002 0.000 2.841 52 T HA 0.710 5.059 4.350 -0.000 0.000 0.283 52 T C -1.147 173.529 174.700 -0.040 0.000 1.000 52 T CA -0.360 61.737 62.100 -0.004 0.000 0.977 52 T CB 1.444 70.325 68.868 0.021 0.000 0.979 52 T HN 0.391 nan 8.240 nan 0.000 0.446 53 V N 5.900 125.776 119.914 -0.064 0.000 2.531 53 V HA 0.608 4.728 4.120 -0.000 0.000 0.301 53 V C -0.410 175.675 176.094 -0.015 0.000 1.034 53 V CA -0.789 61.406 62.300 -0.175 0.000 0.865 53 V CB 1.703 33.235 31.823 -0.486 0.000 0.995 53 V HN 0.985 nan 8.190 nan 0.000 0.424 54 E N 3.355 123.573 120.200 0.031 0.000 2.369 54 E HA 0.729 5.079 4.350 -0.000 0.000 0.270 54 E C -1.283 175.469 176.600 0.254 0.000 0.909 54 E CA -1.071 55.477 56.400 0.247 0.000 0.775 54 E CB 2.955 32.797 29.700 0.236 0.000 1.270 54 E HN 0.482 nan 8.360 nan 0.000 0.445 55 N N 0.034 118.957 118.700 0.370 0.000 2.287 55 N HA 0.402 5.142 4.740 -0.000 0.000 0.289 55 N C -0.539 175.112 175.510 0.235 0.000 1.066 55 N CA 0.399 53.631 53.050 0.303 0.000 0.841 55 N CB 1.880 40.627 38.487 0.433 0.000 1.599 55 N HN 0.887 nan 8.380 nan 0.000 0.476 56 A N 2.098 125.020 122.820 0.170 0.000 3.100 56 A HA -0.240 4.080 4.320 -0.000 0.000 0.268 56 A C 0.482 178.152 177.584 0.143 0.000 1.227 56 A CA 1.630 53.749 52.037 0.137 0.000 0.967 56 A CB -1.816 17.262 19.000 0.130 0.000 1.066 56 A HN 0.852 nan 8.150 nan 0.000 0.787 57 K N -3.825 116.678 120.400 0.171 0.000 3.016 57 K HA -0.253 4.067 4.320 -0.000 0.000 0.262 57 K C 0.602 177.326 176.600 0.207 0.000 1.043 57 K CA 1.227 57.617 56.287 0.171 0.000 0.761 57 K CB -2.680 29.875 32.500 0.091 0.000 1.230 57 K HN 1.587 nan 8.250 nan 0.000 0.485 58 C N -1.338 118.140 119.300 0.296 0.000 4.100 58 C HA 0.342 4.802 4.460 -0.000 0.000 0.393 58 C C 0.106 175.369 174.990 0.455 0.000 1.619 58 C CA 0.170 59.388 59.018 0.332 0.000 1.976 58 C CB 0.876 28.729 27.740 0.188 0.000 2.992 58 C HN 0.191 nan 8.230 nan 0.000 0.694 59 V N 2.053 122.207 119.914 0.401 0.000 2.760 59 V HA 0.547 4.667 4.120 -0.000 0.000 0.309 59 V C -1.010 175.238 176.094 0.256 0.000 1.077 59 V CA -0.219 62.231 62.300 0.249 0.000 0.910 59 V CB 1.753 33.654 31.823 0.130 0.000 1.008 59 V HN 0.458 nan 8.190 nan 0.000 0.424 60 Q N 2.745 122.570 119.800 0.042 0.000 2.268 60 Q HA 0.774 5.114 4.340 -0.000 0.000 0.266 60 Q C -1.337 174.598 176.000 -0.109 0.000 1.006 60 Q CA -0.539 55.307 55.803 0.070 0.000 0.824 60 Q CB 2.175 30.943 28.738 0.049 0.000 1.306 60 Q HN 0.980 nan 8.270 nan 0.000 0.424 61 A N 4.077 126.830 122.820 -0.112 0.000 2.288 61 A HA 0.651 4.971 4.320 -0.000 0.000 0.320 61 A C -1.065 176.394 177.584 -0.208 0.000 1.217 61 A CA -0.700 51.031 52.037 -0.509 0.000 0.840 61 A CB 0.738 19.296 19.000 -0.736 0.000 1.179 61 A HN 0.764 nan 8.150 nan 0.000 0.504 62 N N 1.228 119.819 118.700 -0.182 0.000 2.392 62 N HA 0.585 5.325 4.740 -0.000 0.000 0.283 62 N C -0.810 174.716 175.510 0.026 0.000 1.003 62 N CA -0.109 52.927 53.050 -0.023 0.000 0.892 62 N CB 2.042 40.556 38.487 0.046 0.000 1.193 62 N HN 0.741 nan 8.380 nan 0.000 0.487 63 A N 2.307 125.172 122.820 0.075 0.000 2.304 63 A HA 0.590 4.910 4.320 -0.000 0.000 0.314 63 A C -1.220 176.490 177.584 0.209 0.000 1.187 63 A CA -0.612 51.498 52.037 0.121 0.000 0.810 63 A CB 0.337 19.377 19.000 0.066 0.000 1.183 63 A HN 0.576 nan 8.150 nan 0.000 0.487 64 F N 3.051 123.059 119.950 0.097 0.000 2.458 64 F HA 0.738 5.265 4.527 -0.001 0.000 0.336 64 F C -0.605 175.264 175.800 0.114 0.000 1.114 64 F CA -1.043 57.025 58.000 0.113 0.000 0.987 64 F CB 1.393 40.464 39.000 0.119 0.000 1.130 64 F HN 0.420 nan 8.300 nan 0.000 0.458 65 I N 7.140 127.334 120.570 -0.626 0.000 2.521 65 I HA 0.144 4.314 4.170 -0.000 0.000 0.277 65 I C -0.743 175.008 176.117 -0.609 0.000 1.054 65 I CA -0.883 60.175 61.300 -0.404 0.000 1.117 65 I CB 1.198 39.123 38.000 -0.125 0.000 1.217 65 I HN 0.514 nan 8.210 nan 0.000 0.469 66 Q N 4.621 124.114 119.800 -0.512 0.000 2.395 66 Q HA 0.142 4.482 4.340 -0.000 0.000 0.271 66 Q C 0.936 176.830 176.000 -0.177 0.000 1.026 66 Q CA 0.101 55.728 55.803 -0.292 0.000 0.900 66 Q CB 1.175 29.969 28.738 0.094 0.000 1.266 66 Q HN 0.721 nan 8.270 nan 0.000 0.430 67 A N 3.142 125.787 122.820 -0.292 0.000 2.186 67 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 67 A C 1.894 179.499 177.584 0.034 0.000 1.159 67 A CA 1.409 53.262 52.037 -0.307 0.000 0.680 67 A CB -0.935 17.723 19.000 -0.571 0.000 0.787 67 A HN 0.936 nan 8.150 nan 0.000 0.467 68 G N 0.051 108.863 108.800 0.019 0.000 2.432 68 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.219 68 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.219 68 G C 1.284 176.207 174.900 0.039 0.000 1.135 68 G CA 1.134 46.261 45.100 0.045 0.000 0.767 68 G HN 0.425 nan 8.290 nan 0.000 0.550 69 I N 0.479 121.042 120.570 -0.013 0.000 2.226 69 I HA 0.088 4.258 4.170 -0.000 0.000 0.245 69 I C 0.954 176.999 176.117 -0.120 0.000 1.100 69 I CA -0.115 61.109 61.300 -0.126 0.000 1.374 69 I CB -0.493 37.329 38.000 -0.297 0.000 1.057 69 I HN -0.010 nan 8.210 nan 0.000 0.413 70 F N 1.036 120.992 119.950 0.011 0.000 2.545 70 F HA 0.002 4.529 4.527 -0.000 0.000 0.348 70 F C 1.676 177.516 175.800 0.067 0.000 1.163 70 F CA 0.079 58.120 58.000 0.069 0.000 1.331 70 F CB 0.225 39.324 39.000 0.165 0.000 1.138 70 F HN 0.053 nan 8.300 nan 0.000 0.602 71 Q N 1.046 121.001 119.800 0.259 0.000 2.360 71 Q HA 0.054 4.394 4.340 -0.000 0.000 0.202 71 Q C -0.285 175.812 176.000 0.162 0.000 0.915 71 Q CA 0.442 56.339 55.803 0.158 0.000 0.943 71 Q CB 0.312 29.113 28.738 0.105 0.000 1.064 71 Q HN 0.766 nan 8.270 nan 0.000 0.511 72 E N -0.223 120.113 120.200 0.226 0.000 2.647 72 E HA 0.157 4.507 4.350 -0.000 0.000 0.387 72 E C -1.839 174.851 176.600 0.149 0.000 0.996 72 E CA -0.122 56.370 56.400 0.154 0.000 0.735 72 E CB 0.305 30.057 29.700 0.086 0.000 1.559 72 E HN -0.012 nan 8.360 nan 0.000 0.385 73 F N 3.525 123.471 119.950 -0.008 0.000 2.458 73 F HA 0.632 5.159 4.527 -0.000 0.000 0.330 73 F C -0.768 174.985 175.800 -0.079 0.000 1.082 73 F CA -0.345 57.577 58.000 -0.130 0.000 0.995 73 F CB 1.302 40.208 39.000 -0.156 0.000 1.170 73 F HN 0.284 nan 8.300 nan 0.000 0.478 74 K N 5.516 125.468 120.400 -0.747 0.000 2.606 74 K HA 0.499 4.819 4.320 -0.000 0.000 0.259 74 K C -2.540 173.757 176.600 -0.506 0.000 1.001 74 K CA -0.633 55.416 56.287 -0.397 0.000 0.881 74 K CB 1.818 34.190 32.500 -0.214 0.000 1.288 74 K HN 0.588 nan 8.250 nan 0.000 0.452 75 V N 4.309 124.076 119.914 -0.245 0.000 2.487 75 V HA 0.371 4.491 4.120 -0.000 0.000 0.298 75 V C -0.770 175.305 176.094 -0.032 0.000 1.028 75 V CA -0.466 61.752 62.300 -0.137 0.000 0.860 75 V CB 1.727 33.547 31.823 -0.004 0.000 0.991 75 V HN 0.913 nan 8.190 nan 0.000 0.427 76 Q N 5.079 124.872 119.800 -0.012 0.000 2.261 76 Q HA 0.353 4.693 4.340 -0.000 0.000 0.252 76 Q C 0.586 176.601 176.000 0.024 0.000 0.915 76 Q CA 0.690 56.514 55.803 0.035 0.000 0.915 76 Q CB 0.904 29.701 28.738 0.098 0.000 1.204 76 Q HN 1.026 nan 8.270 nan 0.000 0.421 77 E N 1.489 121.708 120.200 0.032 0.000 3.213 77 E HA -0.351 3.999 4.350 -0.000 0.000 0.374 77 E C -0.545 176.070 176.600 0.024 0.000 1.500 77 E CA 2.011 58.427 56.400 0.027 0.000 1.497 77 E CB -0.726 28.987 29.700 0.021 0.000 1.692 77 E HN 0.846 nan 8.360 nan 0.000 0.494 78 E N -0.135 120.077 120.200 0.020 0.000 4.495 78 E HA 0.331 4.680 4.350 -0.000 0.000 0.377 78 E C -0.278 176.322 176.600 0.000 0.000 1.395 78 E CA 0.007 56.420 56.400 0.021 0.000 2.229 78 E CB 0.258 29.974 29.700 0.026 0.000 1.608 78 E HN 0.215 nan 8.360 nan 0.000 0.797 79 S N 0.317 116.004 115.700 -0.021 0.000 2.537 79 S HA 0.248 4.718 4.470 -0.000 0.000 0.275 79 S C -0.775 173.765 174.600 -0.101 0.000 1.272 79 S CA -0.666 57.454 58.200 -0.133 0.000 1.050 79 S CB 0.898 63.954 63.200 -0.239 0.000 0.961 79 S HN 0.279 nan 8.310 nan 0.000 0.496 80 V N 5.651 125.502 119.914 -0.106 0.000 2.435 80 V HA 0.851 4.971 4.120 -0.000 0.000 0.290 80 V C -0.145 175.992 176.094 0.072 0.000 1.030 80 V CA 0.082 62.419 62.300 0.062 0.000 0.881 80 V CB 1.514 33.437 31.823 0.167 0.000 0.983 80 V HN 1.119 nan 8.190 nan 0.000 0.445 81 T N 3.891 118.577 114.554 0.220 0.000 2.906 81 T HA 0.885 5.234 4.350 -0.000 0.000 0.295 81 T C -0.945 173.972 174.700 0.363 0.000 1.061 81 T CA -0.616 61.612 62.100 0.215 0.000 1.000 81 T CB 1.751 70.755 68.868 0.227 0.000 1.103 81 T HN 1.594 nan 8.240 nan 0.000 0.486 82 F N -1.234 118.725 119.950 0.014 0.000 2.660 82 F HA 0.620 5.147 4.527 -0.000 0.000 0.320 82 F C -0.950 174.817 175.800 -0.055 0.000 1.099 82 F CA -1.323 56.640 58.000 -0.061 0.000 1.061 82 F CB 1.263 40.042 39.000 -0.369 0.000 1.300 82 F HN 0.877 nan 8.300 nan 0.000 0.479 83 R N 4.132 124.648 120.500 0.028 0.000 2.500 83 R HA 0.850 5.190 4.340 -0.000 0.000 0.275 83 R C -1.339 175.006 176.300 0.075 0.000 1.051 83 R CA -0.547 55.539 56.100 -0.022 0.000 1.088 83 R CB 1.285 31.587 30.300 0.004 0.000 1.063 83 R HN 0.990 nan 8.270 nan 0.000 0.511 84 I N 1.501 122.114 120.570 0.072 0.000 3.066 84 I HA 0.152 4.322 4.170 -0.000 0.000 0.307 84 I C -1.484 174.753 176.117 0.199 0.000 1.366 84 I CA -0.994 60.400 61.300 0.155 0.000 0.972 84 I CB 2.364 40.477 38.000 0.187 0.000 1.307 84 I HN 0.657 nan 8.210 nan 0.000 0.470 85 N N 4.202 123.016 118.700 0.189 0.000 2.405 85 N HA 0.064 4.804 4.740 -0.000 0.000 0.260 85 N C 0.388 175.891 175.510 -0.012 0.000 1.152 85 N CA 0.031 53.097 53.050 0.028 0.000 0.948 85 N CB 1.132 39.604 38.487 -0.024 0.000 1.111 85 N HN 0.642 nan 8.380 nan 0.000 0.485 86 L N 4.401 125.607 121.223 -0.029 0.000 2.109 86 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 86 L C 1.944 178.834 176.870 0.033 0.000 1.086 86 L CA 1.755 56.615 54.840 0.034 0.000 0.760 86 L CB -0.880 41.237 42.059 0.096 0.000 0.910 86 L HN 0.556 nan 8.230 nan 0.000 0.437 87 T N -1.020 113.591 114.554 0.094 0.000 2.652 87 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 87 T C 1.966 176.636 174.700 -0.050 0.000 1.039 87 T CA 1.911 64.060 62.100 0.082 0.000 1.153 87 T CB -0.499 68.443 68.868 0.124 0.000 0.863 87 T HN 0.184 nan 8.240 nan 0.000 0.428 88 V N 1.586 121.476 119.914 -0.041 0.000 2.332 88 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 88 V C 2.425 178.490 176.094 -0.049 0.000 1.055 88 V CA 1.477 63.751 62.300 -0.044 0.000 1.038 88 V CB -0.771 31.034 31.823 -0.029 0.000 0.651 88 V HN 0.315 nan 8.190 nan 0.000 0.450 89 L N -0.315 120.887 121.223 -0.035 0.000 1.989 89 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 89 L C 2.220 179.058 176.870 -0.053 0.000 1.071 89 L CA 1.962 56.786 54.840 -0.027 0.000 0.749 89 L CB -0.575 41.486 42.059 0.003 0.000 0.890 89 L HN 0.203 nan 8.230 nan 0.000 0.431 90 L N -0.720 120.445 121.223 -0.097 0.000 2.083 90 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 90 L C 2.238 179.040 176.870 -0.112 0.000 1.083 90 L CA 1.282 56.042 54.840 -0.132 0.000 0.752 90 L CB -0.782 41.117 42.059 -0.267 0.000 0.899 90 L HN 0.300 nan 8.230 nan 0.000 0.433 91 D N -0.667 119.668 120.400 -0.110 0.000 2.144 91 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 91 D C 2.252 178.498 176.300 -0.090 0.000 0.984 91 D CA 1.208 55.153 54.000 -0.092 0.000 0.834 91 D CB -0.259 40.493 40.800 -0.080 0.000 0.955 91 D HN 0.365 nan 8.370 nan 0.000 0.465 92 C N 0.236 119.487 119.300 -0.083 0.000 2.446 92 C HA -0.006 4.454 4.460 -0.000 0.000 0.277 92 C C 2.876 177.821 174.990 -0.075 0.000 1.275 92 C CA 0.037 59.001 59.018 -0.090 0.000 1.727 92 C CB -1.002 26.693 27.740 -0.076 0.000 2.010 92 C HN 0.349 nan 8.230 nan 0.000 0.486 93 L N 1.474 122.672 121.223 -0.042 0.000 1.994 93 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 93 L C 2.122 178.997 176.870 0.008 0.000 1.071 93 L CA 1.980 56.819 54.840 -0.002 0.000 0.745 93 L CB -0.769 41.291 42.059 0.002 0.000 0.892 93 L HN 0.403 nan 8.230 nan 0.000 0.431 94 S N -0.879 114.807 115.700 -0.022 0.000 2.699 94 S HA 0.123 4.593 4.470 -0.000 0.000 0.251 94 S C 1.274 175.850 174.600 -0.041 0.000 1.179 94 S CA -0.326 57.869 58.200 -0.007 0.000 1.200 94 S CB -0.417 62.770 63.200 -0.022 0.000 0.848 94 S HN 0.339 nan 8.310 nan 0.000 0.472 95 I N -0.119 120.386 120.570 -0.108 0.000 2.439 95 I HA 0.072 4.241 4.170 -0.000 0.000 0.251 95 I C 0.365 176.319 176.117 -0.271 0.000 1.139 95 I CA 0.946 62.101 61.300 -0.242 0.000 1.438 95 I CB 0.061 37.819 38.000 -0.403 0.000 1.085 95 I HN 0.351 nan 8.210 nan 0.000 0.427 96 F N 2.386 122.332 119.950 -0.007 0.000 2.740 96 F HA 0.371 4.897 4.527 -0.000 0.000 0.294 96 F C 1.072 176.868 175.800 -0.007 0.000 1.225 96 F CA 0.481 58.478 58.000 -0.004 0.000 1.426 96 F CB -0.890 38.110 39.000 0.000 0.000 1.021 96 F HN 0.154 nan 8.300 nan 0.000 0.508 97 G N -0.148 108.706 108.800 0.090 0.000 2.755 97 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 97 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 97 G C 0.247 175.178 174.900 0.052 0.000 1.427 97 G CA -0.513 44.621 45.100 0.058 0.000 0.873 97 G HN 0.153 nan 8.290 nan 0.000 0.580 98 S N -0.022 115.693 115.700 0.025 0.000 2.526 98 S HA 0.512 4.982 4.470 -0.000 0.000 0.245 98 S C 0.809 175.417 174.600 0.013 0.000 1.103 98 S CA 0.646 58.856 58.200 0.016 0.000 1.095 98 S CB 0.692 63.891 63.200 -0.001 0.000 0.826 98 S HN 1.345 nan 8.310 nan 0.000 0.468 99 S N 2.912 118.624 115.700 0.020 0.000 2.526 99 S HA 0.345 4.815 4.470 -0.000 0.000 0.220 99 S C -2.921 171.687 174.600 0.014 0.000 1.159 99 S CA -1.014 57.193 58.200 0.013 0.000 1.196 99 S CB -0.203 63.004 63.200 0.011 0.000 1.225 99 S HN 0.155 nan 8.310 nan 0.000 0.432 100 P HA 0.389 nan 4.420 nan 0.000 0.280 100 P C -0.279 177.021 177.300 0.000 0.000 1.244 100 P CA -0.451 62.653 63.100 0.008 0.000 0.784 100 P CB 0.484 32.188 31.700 0.008 0.000 0.913 101 M N 3.268 122.867 119.600 -0.003 0.000 2.291 101 M HA 0.328 4.808 4.480 -0.000 0.000 0.324 101 M C -2.158 174.137 176.300 -0.009 0.000 1.148 101 M CA -3.592 51.705 55.300 -0.005 0.000 1.104 101 M CB -0.748 31.849 32.600 -0.005 0.000 1.483 101 M HN 0.097 nan 8.290 nan 0.000 0.467 102 P HA 0.165 nan 4.420 nan 0.000 0.250 102 P C 0.694 177.987 177.300 -0.012 0.000 1.161 102 P CA 1.008 64.102 63.100 -0.011 0.000 0.863 102 P CB -0.121 31.573 31.700 -0.010 0.000 0.827 103 G N 2.108 110.899 108.800 -0.015 0.000 3.345 103 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.199 103 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.199 103 G C 0.099 174.985 174.900 -0.022 0.000 1.057 103 G CA 0.073 45.163 45.100 -0.017 0.000 0.865 103 G HN 0.653 nan 8.290 nan 0.000 0.449 104 T N 0.600 115.140 114.554 -0.024 0.000 2.806 104 T HA 0.784 5.134 4.350 -0.000 0.000 0.290 104 T C -0.240 174.439 174.700 -0.034 0.000 0.966 104 T CA -0.390 61.690 62.100 -0.035 0.000 1.060 104 T CB 2.052 70.897 68.868 -0.038 0.000 0.927 104 T HN 0.496 nan 8.240 nan 0.000 0.485 105 L N 2.605 123.801 121.223 -0.045 0.000 2.393 105 L HA 0.652 4.992 4.340 -0.000 0.000 0.260 105 L C 0.228 177.064 176.870 -0.057 0.000 1.002 105 L CA -1.180 53.638 54.840 -0.037 0.000 0.818 105 L CB 2.807 44.850 42.059 -0.026 0.000 1.369 105 L HN 0.930 nan 8.230 nan 0.000 0.412 106 T N -0.718 113.817 114.554 -0.032 0.000 2.771 106 T HA 0.775 5.124 4.350 -0.000 0.000 0.281 106 T C -0.145 174.566 174.700 0.019 0.000 0.982 106 T CA -0.659 61.422 62.100 -0.031 0.000 0.978 106 T CB 1.706 70.601 68.868 0.044 0.000 0.930 106 T HN 0.658 nan 8.240 nan 0.000 0.447 107 A N 3.257 126.089 122.820 0.020 0.000 2.302 107 A HA 0.760 5.080 4.320 -0.000 0.000 0.285 107 A C -0.451 177.198 177.584 0.108 0.000 1.105 107 A CA -0.815 51.255 52.037 0.055 0.000 0.816 107 A CB 0.529 19.553 19.000 0.041 0.000 1.067 107 A HN 1.028 nan 8.150 nan 0.000 0.489 108 L N 1.134 122.433 121.223 0.125 0.000 2.431 108 L HA 0.682 5.022 4.340 -0.000 0.000 0.266 108 L C -0.612 176.372 176.870 0.191 0.000 0.978 108 L CA -0.227 54.713 54.840 0.166 0.000 0.822 108 L CB 1.874 44.027 42.059 0.156 0.000 1.310 108 L HN 0.724 nan 8.230 nan 0.000 0.409 109 R N 5.432 126.078 120.500 0.244 0.000 2.468 109 R HA 0.493 4.833 4.340 -0.000 0.000 0.302 109 R C -1.143 175.346 176.300 0.316 0.000 1.041 109 R CA -0.618 55.635 56.100 0.256 0.000 0.899 109 R CB 1.922 32.353 30.300 0.218 0.000 1.167 109 R HN 0.735 nan 8.270 nan 0.000 0.483 110 M N 3.174 122.894 119.600 0.200 0.000 2.264 110 M HA 0.418 4.898 4.480 -0.000 0.000 0.352 110 M C -1.213 175.155 176.300 0.114 0.000 1.173 110 M CA -0.147 55.241 55.300 0.147 0.000 1.075 110 M CB 0.998 33.672 32.600 0.123 0.000 1.621 110 M HN 0.654 nan 8.290 nan 0.000 0.457 111 C N 4.655 124.024 119.300 0.117 0.000 2.608 111 C HA 0.596 5.056 4.460 -0.000 0.000 0.325 111 C C -1.481 173.544 174.990 0.058 0.000 1.147 111 C CA -0.868 58.201 59.018 0.085 0.000 1.359 111 C CB 1.094 28.931 27.740 0.161 0.000 1.912 111 C HN 0.818 nan 8.230 nan 0.000 0.466 112 Y N 2.009 122.209 120.300 -0.168 0.000 2.396 112 Y HA 0.429 4.979 4.550 0.000 0.000 0.332 112 Y C -0.359 175.391 175.900 -0.249 0.000 1.034 112 Y CA -0.364 57.579 58.100 -0.261 0.000 1.057 112 Y CB 1.273 39.464 38.460 -0.449 0.000 1.220 112 Y HN 0.733 nan 8.280 nan 0.000 0.440 113 Q N 5.638 124.933 119.800 -0.842 0.000 2.963 113 Q HA 0.341 4.681 4.340 -0.000 0.000 0.262 113 Q C 1.021 176.507 176.000 -0.857 0.000 1.318 113 Q CA 0.292 55.583 55.803 -0.854 0.000 1.089 113 Q CB 0.751 28.831 28.738 -1.096 0.000 1.424 113 Q HN 1.159 nan 8.270 nan 0.000 0.560 114 G N 2.070 110.357 108.800 -0.856 0.000 4.862 114 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.344 114 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.344 114 G C -0.376 174.419 174.900 -0.175 0.000 1.365 114 G CA 0.960 45.829 45.100 -0.385 0.000 1.066 114 G HN 0.562 nan 8.290 nan 0.000 0.808 115 Y N -0.244 119.960 120.300 -0.160 0.000 2.558 115 Y HA 0.467 5.017 4.550 -0.000 0.000 0.333 115 Y C 0.868 176.793 175.900 0.041 0.000 1.125 115 Y CA 0.905 59.027 58.100 0.036 0.000 1.039 115 Y CB 1.293 39.787 38.460 0.057 0.000 1.331 115 Y HN 1.966 nan 8.280 nan 0.000 0.456 116 G N 1.956 110.439 108.800 -0.528 0.000 2.212 116 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.266 116 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.266 116 G C -0.592 174.064 174.900 -0.407 0.000 0.978 116 G CA 0.552 45.389 45.100 -0.437 0.000 0.632 116 G HN 0.610 nan 8.290 nan 0.000 0.537 117 Y N 1.078 121.263 120.300 -0.193 0.000 2.387 117 Y HA 0.567 5.117 4.550 -0.000 0.000 0.330 117 Y C -1.926 173.949 175.900 -0.040 0.000 1.133 117 Y CA -2.354 55.654 58.100 -0.153 0.000 1.152 117 Y CB 1.692 40.000 38.460 -0.253 0.000 1.215 117 Y HN -0.036 nan 8.280 nan 0.000 0.466 118 P HA 0.085 nan 4.420 nan 0.000 0.277 118 P C -1.042 176.312 177.300 0.090 0.000 1.240 118 P CA -0.528 62.615 63.100 0.071 0.000 0.798 118 P CB 0.741 32.453 31.700 0.020 0.000 0.979 119 L N 3.038 124.257 121.223 -0.007 0.000 2.410 119 L HA 0.227 4.567 4.340 -0.000 0.000 0.273 119 L C -0.388 176.442 176.870 -0.066 0.000 1.144 119 L CA 0.654 55.450 54.840 -0.073 0.000 0.863 119 L CB -0.488 41.459 42.059 -0.187 0.000 1.140 119 L HN 0.231 nan 8.230 nan 0.000 0.463 120 M N 6.972 126.533 119.600 -0.065 0.000 2.238 120 M HA 0.428 4.908 4.480 -0.000 0.000 0.350 120 M C -0.805 175.328 176.300 -0.278 0.000 1.138 120 M CA -0.275 54.907 55.300 -0.197 0.000 1.040 120 M CB 1.208 33.749 32.600 -0.099 0.000 1.639 120 M HN 0.477 nan 8.290 nan 0.000 0.451 121 L N 3.552 124.478 121.223 -0.495 0.000 2.385 121 L HA 0.612 4.952 4.340 -0.000 0.000 0.273 121 L C -1.367 175.139 176.870 -0.606 0.000 0.990 121 L CA -0.433 54.198 54.840 -0.349 0.000 0.821 121 L CB 1.725 43.690 42.059 -0.157 0.000 1.279 121 L HN 0.503 nan 8.230 nan 0.000 0.412 122 F N 3.885 123.870 119.950 0.057 0.000 2.500 122 F HA 0.567 5.094 4.527 0.000 0.000 0.349 122 F C -0.325 175.532 175.800 0.095 0.000 1.127 122 F CA -0.368 57.671 58.000 0.066 0.000 0.998 122 F CB 1.317 40.347 39.000 0.050 0.000 1.237 122 F HN 0.141 nan 8.300 nan 0.000 0.439 123 L N 2.964 124.346 121.223 0.265 0.000 2.333 123 L HA 0.744 5.084 4.340 -0.000 0.000 0.269 123 L C -0.530 176.538 176.870 0.330 0.000 1.010 123 L CA -0.791 54.227 54.840 0.296 0.000 0.818 123 L CB 2.245 44.514 42.059 0.350 0.000 1.306 123 L HN 0.461 nan 8.230 nan 0.000 0.430 124 E N 2.502 122.800 120.200 0.163 0.000 2.335 124 E HA 0.335 4.685 4.350 -0.000 0.000 0.280 124 E C -1.968 174.419 176.600 -0.354 0.000 0.918 124 E CA -0.453 55.909 56.400 -0.062 0.000 0.765 124 E CB 2.788 32.489 29.700 0.003 0.000 1.218 124 E HN 0.682 nan 8.360 nan 0.000 0.425 125 E N 2.066 121.876 120.200 -0.650 0.000 2.287 125 E HA 0.467 4.817 4.350 -0.000 0.000 0.274 125 E C 0.042 176.427 176.600 -0.359 0.000 0.896 125 E CA 0.050 56.118 56.400 -0.552 0.000 0.788 125 E CB 0.904 30.121 29.700 -0.805 0.000 1.244 125 E HN 0.760 nan 8.360 nan 0.000 0.408 126 G N 2.843 111.524 108.800 -0.198 0.000 2.258 126 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.274 126 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.274 126 G C 0.910 175.755 174.900 -0.091 0.000 1.021 126 G CA 0.864 45.891 45.100 -0.121 0.000 0.798 126 G HN 1.613 nan 8.290 nan 0.000 0.507 127 G N -3.059 105.685 108.800 -0.093 0.000 2.258 127 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.233 127 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.233 127 G C 0.498 175.381 174.900 -0.029 0.000 1.006 127 G CA 0.289 45.360 45.100 -0.048 0.000 0.620 127 G HN 1.641 nan 8.290 nan 0.000 0.511 128 V N 2.068 121.947 119.914 -0.059 0.000 2.439 128 V HA 0.487 4.607 4.120 -0.000 0.000 0.271 128 V C 0.724 176.879 176.094 0.102 0.000 1.040 128 V CA -0.220 62.102 62.300 0.037 0.000 1.002 128 V CB 1.333 33.214 31.823 0.096 0.000 1.000 128 V HN 0.326 nan 8.190 nan 0.000 0.477 129 V N 4.328 124.352 119.914 0.182 0.000 2.513 129 V HA 0.601 4.721 4.120 -0.000 0.000 0.299 129 V C 0.204 176.463 176.094 0.274 0.000 1.035 129 V CA -0.293 62.149 62.300 0.236 0.000 0.889 129 V CB 2.062 33.977 31.823 0.153 0.000 0.988 129 V HN 0.913 nan 8.190 nan 0.000 0.440 130 T N 3.634 118.364 114.554 0.293 0.000 2.876 130 T HA 0.704 5.054 4.350 -0.000 0.000 0.289 130 T C -1.292 173.456 174.700 0.080 0.000 1.014 130 T CA -0.359 61.815 62.100 0.123 0.000 0.986 130 T CB 1.553 70.390 68.868 -0.051 0.000 1.021 130 T HN 0.387 nan 8.240 nan 0.000 0.458 131 V N 4.311 124.230 119.914 0.009 0.000 2.444 131 V HA 0.496 4.616 4.120 -0.000 0.000 0.294 131 V C -0.125 175.873 176.094 -0.159 0.000 1.022 131 V CA -0.843 61.397 62.300 -0.100 0.000 0.850 131 V CB 1.174 32.998 31.823 0.001 0.000 0.992 131 V HN 1.081 nan 8.190 nan 0.000 0.426 132 C N 4.401 123.551 119.300 -0.251 0.000 2.435 132 C HA 0.652 5.112 4.460 -0.000 0.000 0.333 132 C C 0.167 175.042 174.990 -0.192 0.000 1.202 132 C CA -1.104 57.805 59.018 -0.181 0.000 1.830 132 C CB 1.256 28.907 27.740 -0.148 0.000 2.326 132 C HN 0.883 nan 8.230 nan 0.000 0.507 133 K N 2.644 122.974 120.400 -0.117 0.000 2.646 133 K HA 0.484 4.803 4.320 -0.000 0.000 0.210 133 K C -1.260 175.308 176.600 -0.054 0.000 1.020 133 K CA 0.022 56.258 56.287 -0.086 0.000 1.040 133 K CB 0.736 33.200 32.500 -0.059 0.000 1.253 133 K HN 0.583 nan 8.250 nan 0.000 0.532 134 I N 2.167 122.707 120.570 -0.048 0.000 2.304 134 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 134 I C -0.155 175.957 176.117 -0.008 0.000 1.018 134 I CA -0.978 60.309 61.300 -0.021 0.000 1.260 134 I CB 0.605 38.600 38.000 -0.008 0.000 1.390 134 I HN 0.353 nan 8.210 nan 0.000 0.475 135 N N 4.406 123.105 118.700 -0.001 0.000 2.492 135 N HA 0.095 4.835 4.740 -0.000 0.000 0.262 135 N C 0.061 175.580 175.510 0.015 0.000 1.202 135 N CA -0.036 53.013 53.050 -0.002 0.000 0.926 135 N CB 0.732 39.212 38.487 -0.012 0.000 1.078 135 N HN 0.613 nan 8.380 nan 0.000 0.454 136 T N -0.673 113.886 114.554 0.008 0.000 2.856 136 T HA 0.434 4.784 4.350 -0.000 0.000 0.292 136 T C -0.221 174.485 174.700 0.010 0.000 0.980 136 T CA -0.877 61.244 62.100 0.034 0.000 1.091 136 T CB 0.398 69.280 68.868 0.023 0.000 0.936 136 T HN 0.514 nan 8.240 nan 0.000 0.503 137 Q N 1.346 121.169 119.800 0.038 0.000 2.414 137 Q HA 0.437 4.777 4.340 -0.000 0.000 0.256 137 Q C -1.002 175.009 176.000 0.017 0.000 0.974 137 Q CA -0.632 55.172 55.803 0.002 0.000 0.723 137 Q CB 1.652 30.376 28.738 -0.022 0.000 1.281 137 Q HN 0.824 nan 8.270 nan 0.000 0.470 138 E N 3.606 123.833 120.200 0.045 0.000 2.546 138 E HA 0.233 4.583 4.350 -0.000 0.000 0.227 138 E C -1.826 174.819 176.600 0.075 0.000 1.009 138 E CA -1.835 54.614 56.400 0.082 0.000 0.813 138 E CB 0.729 30.529 29.700 0.166 0.000 1.269 138 E HN 0.526 nan 8.360 nan 0.000 0.432 139 P HA 0.025 nan 4.420 nan 0.000 0.220 139 P C 0.271 177.591 177.300 0.033 0.000 1.154 139 P CA 0.167 63.282 63.100 0.026 0.000 0.830 139 P CB 0.372 32.066 31.700 -0.009 0.000 0.803 140 E N -0.021 120.194 120.200 0.025 0.000 3.043 140 E HA -0.363 3.986 4.350 -0.000 0.000 0.368 140 E C -0.288 176.328 176.600 0.027 0.000 1.459 140 E CA 1.404 57.824 56.400 0.033 0.000 1.337 140 E CB -1.521 28.213 29.700 0.058 0.000 1.696 140 E HN 0.246 nan 8.360 nan 0.000 0.520 141 E N 0.718 120.938 120.200 0.033 0.000 3.117 141 E HA -0.208 4.142 4.350 -0.000 0.000 0.156 141 E C -1.477 175.142 176.600 0.033 0.000 1.699 141 E CA 0.977 57.394 56.400 0.028 0.000 0.728 141 E CB -1.157 28.556 29.700 0.023 0.000 1.091 141 E HN 0.375 nan 8.360 nan 0.000 0.369 142 T N 4.440 119.014 114.554 0.033 0.000 2.786 142 T HA 0.531 4.881 4.350 -0.000 0.000 0.283 142 T C 0.021 174.744 174.700 0.038 0.000 0.992 142 T CA -0.817 61.310 62.100 0.045 0.000 0.954 142 T CB 0.637 69.531 68.868 0.043 0.000 0.934 142 T HN 0.291 nan 8.240 nan 0.000 0.440 143 L N 4.250 125.504 121.223 0.052 0.000 2.467 143 L HA 0.371 4.711 4.340 -0.000 0.000 0.270 143 L C 0.666 177.544 176.870 0.014 0.000 1.205 143 L CA 0.390 55.229 54.840 -0.002 0.000 0.828 143 L CB 0.430 42.456 42.059 -0.056 0.000 1.101 143 L HN 0.645 nan 8.230 nan 0.000 0.479 144 D N 1.331 121.687 120.400 -0.073 0.000 2.453 144 D HA 0.207 4.847 4.640 -0.000 0.000 0.238 144 D C -1.009 175.209 176.300 -0.135 0.000 1.088 144 D CA -0.451 53.518 54.000 -0.051 0.000 0.854 144 D CB 0.272 41.032 40.800 -0.068 0.000 1.076 144 D HN 0.071 nan 8.370 nan 0.000 0.533 145 F N 2.256 122.092 119.950 -0.189 0.000 2.494 145 F HA 0.108 4.635 4.527 -0.001 0.000 0.369 145 F C 1.370 176.976 175.800 -0.323 0.000 1.098 145 F CA -0.255 57.573 58.000 -0.286 0.000 1.154 145 F CB 0.690 39.417 39.000 -0.455 0.000 1.103 145 F HN 0.215 nan 8.300 nan 0.000 0.549 146 D N 3.703 123.973 120.400 -0.216 0.000 2.494 146 D HA -0.084 4.556 4.640 -0.000 0.000 0.249 146 D C 0.105 176.303 176.300 -0.171 0.000 1.223 146 D CA 0.193 54.078 54.000 -0.191 0.000 0.865 146 D CB -0.802 39.867 40.800 -0.219 0.000 0.974 146 D HN 0.228 nan 8.370 nan 0.000 0.491 147 F N 1.592 121.391 119.950 -0.252 0.000 2.512 147 F HA 0.051 4.578 4.527 -0.000 0.000 0.350 147 F C 0.287 176.043 175.800 -0.073 0.000 1.212 147 F CA -0.672 57.243 58.000 -0.142 0.000 1.099 147 F CB -0.167 38.798 39.000 -0.058 0.000 1.238 147 F HN -0.010 nan 8.300 nan 0.000 0.600 148 C N 3.229 122.417 119.300 -0.187 0.000 2.358 148 C HA 0.308 4.768 4.460 -0.000 0.000 0.354 148 C C 1.719 176.629 174.990 -0.133 0.000 1.183 148 C CA -0.048 58.912 59.018 -0.096 0.000 2.150 148 C CB 1.435 29.105 27.740 -0.116 0.000 2.361 148 C HN 0.859 nan 8.230 nan 0.000 0.535 149 S N 0.300 115.979 115.700 -0.035 0.000 2.461 149 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 149 S C 1.574 176.132 174.600 -0.070 0.000 1.005 149 S CA 1.433 59.616 58.200 -0.028 0.000 0.942 149 S CB -0.907 62.292 63.200 -0.002 0.000 0.776 149 S HN 0.959 nan 8.310 nan 0.000 0.514 150 T N 1.442 115.949 114.554 -0.079 0.000 2.833 150 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 150 T C 0.910 175.557 174.700 -0.087 0.000 1.054 150 T CA 1.314 63.370 62.100 -0.074 0.000 1.135 150 T CB -0.894 67.934 68.868 -0.068 0.000 0.869 150 T HN 0.660 nan 8.240 nan 0.000 0.466 151 N N 0.898 119.521 118.700 -0.129 0.000 2.635 151 N HA 0.366 5.105 4.740 -0.000 0.000 0.307 151 N C -1.125 174.286 175.510 -0.164 0.000 1.433 151 N CA -0.598 52.371 53.050 -0.135 0.000 0.973 151 N CB 0.383 38.781 38.487 -0.147 0.000 1.304 151 N HN 0.264 nan 8.380 nan 0.000 0.507 152 V N 1.291 121.132 119.914 -0.122 0.000 2.394 152 V HA 0.324 4.444 4.120 -0.000 0.000 0.282 152 V C 1.335 177.410 176.094 -0.032 0.000 1.031 152 V CA -0.665 61.584 62.300 -0.085 0.000 0.881 152 V CB 1.207 33.010 31.823 -0.034 0.000 0.982 152 V HN 0.290 nan 8.190 nan 0.000 0.451 153 I N 2.869 123.438 120.570 -0.002 0.000 2.368 153 I HA 0.101 4.270 4.170 -0.000 0.000 0.238 153 I C 0.607 176.735 176.117 0.017 0.000 1.076 153 I CA 0.765 62.073 61.300 0.014 0.000 1.397 153 I CB 0.133 38.153 38.000 0.033 0.000 1.141 153 I HN 0.569 nan 8.210 nan 0.000 0.430 154 N N 1.504 120.225 118.700 0.036 0.000 2.335 154 N HA 0.425 5.165 4.740 -0.000 0.000 0.304 154 N C -0.933 174.585 175.510 0.013 0.000 1.135 154 N CA -0.481 52.574 53.050 0.008 0.000 0.817 154 N CB 2.348 40.845 38.487 0.016 0.000 1.294 154 N HN 0.029 nan 8.380 nan 0.000 0.497 155 K N 1.435 121.814 120.400 -0.037 0.000 2.535 155 K HA 0.521 4.841 4.320 -0.000 0.000 0.251 155 K C -1.713 174.840 176.600 -0.079 0.000 0.942 155 K CA -0.377 55.893 56.287 -0.028 0.000 0.798 155 K CB 1.422 33.917 32.500 -0.008 0.000 1.267 155 K HN 0.522 nan 8.250 nan 0.000 0.434 156 I N 5.264 125.766 120.570 -0.114 0.000 2.619 156 I HA 0.414 4.583 4.170 -0.000 0.000 0.292 156 I C -0.796 175.232 176.117 -0.148 0.000 1.100 156 I CA -0.990 60.216 61.300 -0.157 0.000 1.043 156 I CB 2.241 40.052 38.000 -0.314 0.000 1.239 156 I HN 0.548 nan 8.210 nan 0.000 0.420 157 I N 7.331 127.847 120.570 -0.089 0.000 2.495 157 I HA 0.252 4.422 4.170 -0.000 0.000 0.277 157 I C -0.896 175.174 176.117 -0.079 0.000 1.045 157 I CA -0.603 60.648 61.300 -0.082 0.000 1.135 157 I CB 0.947 38.934 38.000 -0.022 0.000 1.241 157 I HN 0.243 nan 8.210 nan 0.000 0.469 158 L N 3.356 124.502 121.223 -0.127 0.000 2.298 158 L HA 0.635 4.975 4.340 -0.000 0.000 0.268 158 L C 0.033 176.876 176.870 -0.046 0.000 1.010 158 L CA -0.944 53.844 54.840 -0.086 0.000 0.812 158 L CB 0.180 42.152 42.059 -0.145 0.000 1.331 158 L HN 0.380 nan 8.230 nan 0.000 0.450 159 Q N -0.313 119.487 119.800 -0.000 0.000 2.417 159 Q HA 0.288 4.628 4.340 -0.000 0.000 0.241 159 Q C 0.633 176.653 176.000 0.033 0.000 1.008 159 Q CA -0.059 55.755 55.803 0.019 0.000 0.901 159 Q CB 0.951 29.710 28.738 0.035 0.000 1.259 159 Q HN 0.802 nan 8.270 nan 0.000 0.489 160 S N 0.939 116.661 115.700 0.037 0.000 2.446 160 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 160 S C 1.245 175.882 174.600 0.062 0.000 1.016 160 S CA 0.642 58.872 58.200 0.050 0.000 0.943 160 S CB 0.096 63.324 63.200 0.047 0.000 0.786 160 S HN 0.514 nan 8.310 nan 0.000 0.508 161 E N 1.197 121.432 120.200 0.058 0.000 2.077 161 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 161 E C 2.327 178.985 176.600 0.097 0.000 0.989 161 E CA 0.997 57.434 56.400 0.062 0.000 0.800 161 E CB -0.386 29.343 29.700 0.048 0.000 0.746 161 E HN 0.557 nan 8.360 nan 0.000 0.452 162 G N 1.256 110.135 108.800 0.131 0.000 2.432 162 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.219 162 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.219 162 G C 1.511 176.575 174.900 0.272 0.000 1.135 162 G CA 0.288 45.512 45.100 0.207 0.000 0.767 162 G HN 0.101 nan 8.290 nan 0.000 0.550 163 L N -0.352 121.010 121.223 0.231 0.000 2.554 163 L HA 0.148 4.488 4.340 -0.000 0.000 0.226 163 L C 2.929 179.947 176.870 0.246 0.000 1.137 163 L CA -0.070 54.938 54.840 0.280 0.000 0.863 163 L CB -0.174 42.028 42.059 0.238 0.000 0.985 163 L HN 0.180 nan 8.230 nan 0.000 0.451 164 R N 0.610 121.204 120.500 0.157 0.000 2.088 164 R HA -0.195 4.145 4.340 -0.000 0.000 0.232 164 R C 1.901 178.276 176.300 0.125 0.000 1.136 164 R CA 1.660 57.828 56.100 0.112 0.000 0.926 164 R CB -0.316 30.025 30.300 0.069 0.000 0.837 164 R HN 0.379 nan 8.270 nan 0.000 0.429 165 E N 0.220 120.485 120.200 0.109 0.000 2.333 165 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 165 E C 1.780 178.437 176.600 0.095 0.000 1.007 165 E CA 0.654 57.104 56.400 0.083 0.000 0.845 165 E CB 0.034 29.769 29.700 0.059 0.000 0.766 165 E HN 0.367 nan 8.360 nan 0.000 0.507 166 A N 1.012 123.925 122.820 0.156 0.000 1.821 166 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 166 A C 1.833 179.458 177.584 0.068 0.000 1.214 166 A CA 1.041 53.159 52.037 0.135 0.000 0.608 166 A CB -0.989 18.162 19.000 0.252 0.000 0.862 166 A HN 0.192 nan 8.150 nan 0.000 0.448 167 F N 0.980 120.947 119.950 0.027 0.000 2.161 167 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 167 F C 2.905 178.695 175.800 -0.016 0.000 1.089 167 F CA 1.653 59.649 58.000 -0.007 0.000 1.282 167 F CB -0.290 38.695 39.000 -0.024 0.000 1.010 167 F HN 0.159 nan 8.300 nan 0.000 0.485 168 S N -0.300 115.503 115.700 0.172 0.000 2.378 168 S HA -0.200 4.270 4.470 -0.000 0.000 0.221 168 S C 1.582 176.208 174.600 0.042 0.000 1.037 168 S CA 1.502 59.755 58.200 0.087 0.000 1.069 168 S CB -0.369 62.870 63.200 0.065 0.000 1.006 168 S HN 0.290 nan 8.310 nan 0.000 0.423 169 E N 0.954 121.169 120.200 0.024 0.000 2.416 169 E HA 0.121 4.471 4.350 -0.000 0.000 0.189 169 E C 1.400 177.978 176.600 -0.036 0.000 1.091 169 E CA -0.098 56.299 56.400 -0.005 0.000 0.889 169 E CB -0.099 29.597 29.700 -0.007 0.000 1.015 169 E HN 0.310 nan 8.360 nan 0.000 0.479 170 L N 0.975 122.169 121.223 -0.047 0.000 2.127 170 L HA 0.028 4.368 4.340 -0.000 0.000 0.203 170 L C 0.629 177.442 176.870 -0.094 0.000 1.080 170 L CA 0.823 55.596 54.840 -0.111 0.000 0.768 170 L CB -0.123 41.814 42.059 -0.203 0.000 0.924 170 L HN -0.125 nan 8.230 nan 0.000 0.444 171 D N 0.874 121.244 120.400 -0.051 0.000 2.662 171 D HA 0.003 4.643 4.640 -0.000 0.000 0.233 171 D C -0.075 176.200 176.300 -0.042 0.000 1.129 171 D CA 0.829 54.808 54.000 -0.035 0.000 0.851 171 D CB 0.335 41.131 40.800 -0.007 0.000 1.152 171 D HN 0.084 nan 8.370 nan 0.000 0.507 172 M N 1.384 120.957 119.600 -0.045 0.000 3.053 172 M HA 0.146 4.626 4.480 -0.000 0.000 0.281 172 M C 1.433 177.719 176.300 -0.024 0.000 1.304 172 M CA -0.637 54.637 55.300 -0.043 0.000 0.767 172 M CB 0.589 33.147 32.600 -0.070 0.000 1.730 172 M HN 0.355 nan 8.290 nan 0.000 0.437 173 T N -2.379 112.164 114.554 -0.018 0.000 3.160 173 T HA 0.052 4.402 4.350 -0.000 0.000 0.257 173 T C 0.769 175.471 174.700 0.005 0.000 1.147 173 T CA 0.156 62.254 62.100 -0.004 0.000 1.064 173 T CB -0.333 68.534 68.868 -0.000 0.000 0.949 173 T HN 0.466 nan 8.240 nan 0.000 0.526 174 S N 1.273 116.971 115.700 -0.003 0.000 2.505 174 S HA 0.122 4.592 4.470 -0.000 0.000 0.276 174 S C 0.720 175.334 174.600 0.023 0.000 1.274 174 S CA -0.600 57.611 58.200 0.018 0.000 1.053 174 S CB 0.408 63.604 63.200 -0.007 0.000 0.919 174 S HN 0.510 nan 8.310 nan 0.000 0.490 175 E N 3.091 123.314 120.200 0.039 0.000 2.365 175 E HA 0.238 4.588 4.350 -0.000 0.000 0.188 175 E C -0.252 176.375 176.600 0.045 0.000 1.102 175 E CA -0.131 56.290 56.400 0.035 0.000 0.927 175 E CB 0.399 30.117 29.700 0.030 0.000 1.073 175 E HN 0.316 nan 8.360 nan 0.000 0.467 176 V N 0.716 120.662 119.914 0.053 0.000 3.278 176 V HA 0.294 4.414 4.120 -0.000 0.000 0.288 176 V C -2.221 173.907 176.094 0.057 0.000 1.514 176 V CA -1.070 61.271 62.300 0.067 0.000 1.051 176 V CB 2.284 34.153 31.823 0.076 0.000 1.163 176 V HN 0.072 nan 8.190 nan 0.000 0.458 177 L N 3.692 124.956 121.223 0.069 0.000 2.415 177 L HA 0.603 4.942 4.340 -0.000 0.000 0.268 177 L C -0.443 176.480 176.870 0.088 0.000 0.984 177 L CA 0.200 55.056 54.840 0.026 0.000 0.853 177 L CB 1.627 43.674 42.059 -0.019 0.000 1.215 177 L HN 0.818 nan 8.230 nan 0.000 0.419 178 Q N 4.975 124.823 119.800 0.079 0.000 2.307 178 Q HA 0.455 4.795 4.340 -0.000 0.000 0.259 178 Q C -1.158 174.882 176.000 0.067 0.000 0.998 178 Q CA -0.093 55.780 55.803 0.115 0.000 0.923 178 Q CB 0.689 29.577 28.738 0.250 0.000 1.196 178 Q HN 0.752 nan 8.270 nan 0.000 0.416 179 I N 3.633 124.272 120.570 0.115 0.000 2.339 179 I HA 0.237 4.406 4.170 -0.000 0.000 0.290 179 I C -0.150 176.026 176.117 0.099 0.000 0.994 179 I CA -0.482 60.873 61.300 0.093 0.000 1.191 179 I CB 1.891 40.036 38.000 0.240 0.000 1.343 179 I HN 0.510 nan 8.210 nan 0.000 0.458 180 T N 7.820 122.395 114.554 0.035 0.000 2.840 180 T HA 0.645 4.995 4.350 -0.000 0.000 0.287 180 T C -0.674 174.111 174.700 0.140 0.000 0.991 180 T CA -0.559 61.590 62.100 0.082 0.000 0.964 180 T CB 0.600 69.504 68.868 0.060 0.000 0.954 180 T HN 0.443 nan 8.240 nan 0.000 0.438 181 M N 3.860 123.580 119.600 0.200 0.000 2.311 181 M HA 0.603 5.083 4.480 -0.000 0.000 0.325 181 M C -0.336 176.075 176.300 0.185 0.000 1.061 181 M CA -0.733 54.728 55.300 0.269 0.000 0.957 181 M CB 2.174 34.929 32.600 0.258 0.000 1.646 181 M HN 0.610 nan 8.290 nan 0.000 0.434 182 S N 2.151 117.991 115.700 0.233 0.000 2.537 182 S HA 0.585 5.055 4.470 -0.000 0.000 0.271 182 S C -2.544 172.237 174.600 0.302 0.000 1.148 182 S CA -1.086 57.220 58.200 0.176 0.000 0.868 182 S CB 1.785 65.035 63.200 0.083 0.000 1.115 182 S HN 0.414 nan 8.310 nan 0.000 0.461 183 P HA 0.229 nan 4.420 nan 0.000 0.241 183 P C -0.624 176.763 177.300 0.145 0.000 1.191 183 P CA 0.553 63.875 63.100 0.369 0.000 0.771 183 P CB -0.023 31.829 31.700 0.254 0.000 0.929 184 D N -1.045 119.331 120.400 -0.040 0.000 2.326 184 D HA 0.163 4.803 4.640 -0.000 0.000 0.248 184 D C 1.150 177.186 176.300 -0.441 0.000 1.001 184 D CA -0.703 53.188 54.000 -0.182 0.000 0.961 184 D CB 1.017 41.773 40.800 -0.074 0.000 1.183 184 D HN -0.217 nan 8.370 nan 0.000 0.502 185 K N -0.153 120.000 120.400 -0.411 0.000 2.182 185 K HA -0.234 4.086 4.320 -0.000 0.000 0.198 185 K C -1.596 174.698 176.600 -0.509 0.000 0.729 185 K CA 1.623 57.666 56.287 -0.407 0.000 1.092 185 K CB -2.008 30.386 32.500 -0.176 0.000 0.917 185 K HN 0.379 nan 8.250 nan 0.000 0.665 186 P HA 0.014 nan 4.420 nan 0.000 0.271 186 P C -0.380 176.896 177.300 -0.041 0.000 1.380 186 P CA 0.366 63.403 63.100 -0.105 0.000 0.992 186 P CB -0.121 31.555 31.700 -0.040 0.000 1.230 187 Y N 2.099 122.511 120.300 0.187 0.000 2.242 187 Y HA 0.085 4.634 4.550 -0.001 0.000 0.291 187 Y C 0.972 177.168 175.900 0.492 0.000 1.137 187 Y CA 1.099 59.388 58.100 0.316 0.000 1.181 187 Y CB -0.027 38.532 38.460 0.165 0.000 0.989 187 Y HN 0.198 nan 8.280 nan 0.000 0.527 188 F N 0.555 120.730 119.950 0.375 0.000 3.240 188 F HA 0.386 4.914 4.527 0.001 0.000 0.370 188 F C -0.844 175.124 175.800 0.280 0.000 1.271 188 F CA -1.381 56.797 58.000 0.296 0.000 1.224 188 F CB 0.750 39.923 39.000 0.288 0.000 1.624 188 F HN -0.259 nan 8.300 nan 0.000 0.658 189 R N 7.118 127.469 120.500 -0.248 0.000 2.480 189 R HA 0.730 5.070 4.340 -0.000 0.000 0.306 189 R C -1.882 174.223 176.300 -0.325 0.000 0.958 189 R CA -0.649 55.331 56.100 -0.200 0.000 0.861 189 R CB 1.378 31.662 30.300 -0.027 0.000 1.171 189 R HN 0.751 nan 8.270 nan 0.000 0.445 190 L N 3.158 124.212 121.223 -0.281 0.000 2.295 190 L HA 0.487 4.827 4.340 -0.000 0.000 0.285 190 L C -0.448 176.318 176.870 -0.174 0.000 1.035 190 L CA -0.583 54.111 54.840 -0.243 0.000 0.806 190 L CB 1.996 43.896 42.059 -0.265 0.000 1.214 190 L HN 0.669 nan 8.230 nan 0.000 0.426 191 S N 0.613 116.198 115.700 -0.193 0.000 2.548 191 S HA 0.800 5.270 4.470 -0.000 0.000 0.286 191 S C -0.394 173.872 174.600 -0.557 0.000 1.098 191 S CA -0.778 57.191 58.200 -0.385 0.000 0.930 191 S CB 2.333 65.412 63.200 -0.202 0.000 1.070 191 S HN 0.707 nan 8.310 nan 0.000 0.480 192 T N -0.771 113.243 114.554 -0.900 0.000 2.896 192 T HA 0.808 5.158 4.350 -0.000 0.000 0.297 192 T C -1.396 172.645 174.700 -1.099 0.000 1.108 192 T CA -0.716 60.946 62.100 -0.730 0.000 1.004 192 T CB 0.849 69.489 68.868 -0.380 0.000 1.159 192 T HN 0.358 nan 8.240 nan 0.000 0.499 193 F N 0.471 120.358 119.950 -0.106 0.000 2.959 193 F HA 0.659 5.186 4.527 -0.001 0.000 0.379 193 F C 0.608 176.374 175.800 -0.057 0.000 1.215 193 F CA -0.702 57.249 58.000 -0.082 0.000 1.190 193 F CB 1.507 40.472 39.000 -0.058 0.000 1.574 193 F HN 1.096 nan 8.300 nan 0.000 0.575 194 G N 0.828 109.656 108.800 0.047 0.000 3.075 194 G HA2 0.214 4.174 3.960 -0.000 0.000 0.253 194 G HA3 0.214 4.174 3.960 -0.000 0.000 0.253 194 G C 0.514 175.429 174.900 0.026 0.000 1.353 194 G CA -0.664 44.454 45.100 0.029 0.000 1.051 194 G HN 0.278 nan 8.290 nan 0.000 0.553 195 N N 0.241 118.949 118.700 0.013 0.000 2.036 195 N HA -0.198 4.542 4.740 -0.000 0.000 0.195 195 N C 2.458 177.972 175.510 0.006 0.000 1.037 195 N CA 1.740 54.796 53.050 0.010 0.000 0.855 195 N CB -0.720 37.770 38.487 0.005 0.000 1.033 195 N HN 0.517 nan 8.380 nan 0.000 0.423 196 A N -0.007 122.810 122.820 -0.006 0.000 1.948 196 A HA 0.175 4.495 4.320 -0.000 0.000 0.220 196 A C 1.420 179.000 177.584 -0.007 0.000 1.177 196 A CA 2.246 54.276 52.037 -0.011 0.000 0.636 196 A CB -0.644 18.340 19.000 -0.026 0.000 0.815 196 A HN 0.567 nan 8.150 nan 0.000 0.449 197 G N -2.294 106.503 108.800 -0.004 0.000 2.384 197 G HA2 0.375 4.335 3.960 -0.000 0.000 0.113 197 G HA3 0.375 4.335 3.960 -0.000 0.000 0.113 197 G C -0.342 174.554 174.900 -0.005 0.000 1.224 197 G CA 0.329 45.438 45.100 0.015 0.000 1.126 197 G HN 1.533 nan 8.290 nan 0.000 0.461 198 S N -0.422 115.251 115.700 -0.045 0.000 2.647 198 S HA 0.787 5.257 4.470 -0.000 0.000 0.300 198 S C -0.749 173.611 174.600 -0.400 0.000 1.129 198 S CA 0.042 58.094 58.200 -0.246 0.000 1.029 198 S CB 1.859 65.067 63.200 0.013 0.000 1.007 198 S HN 1.188 nan 8.310 nan 0.000 0.484 199 S N 3.442 118.784 115.700 -0.596 0.000 2.478 199 S HA 0.541 5.011 4.470 -0.000 0.000 0.312 199 S C -0.870 173.344 174.600 -0.643 0.000 1.094 199 S CA -0.774 57.153 58.200 -0.456 0.000 1.081 199 S CB 0.494 63.531 63.200 -0.272 0.000 1.007 199 S HN 0.778 nan 8.310 nan 0.000 0.475 200 H N 1.792 120.764 119.070 -0.164 0.000 2.524 200 H HA 0.537 5.094 4.556 0.002 0.000 0.353 200 H C -1.063 174.199 175.328 -0.110 0.000 1.136 200 H CA -0.765 55.194 56.048 -0.147 0.000 1.193 200 H CB 1.968 31.670 29.762 -0.100 0.000 1.558 200 H HN 0.352 nan 8.280 nan 0.000 0.515 201 L N 3.470 124.697 121.223 0.008 0.000 2.372 201 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 201 L C -0.995 175.894 176.870 0.032 0.000 0.989 201 L CA -0.477 54.358 54.840 -0.007 0.000 0.841 201 L CB 1.046 43.107 42.059 0.002 0.000 1.225 201 L HN 0.485 nan 8.230 nan 0.000 0.414 202 D N 3.624 124.021 120.400 -0.006 0.000 2.229 202 D HA 0.370 5.010 4.640 -0.000 0.000 0.249 202 D C -1.245 175.067 176.300 0.019 0.000 1.027 202 D CA 0.507 54.547 54.000 0.068 0.000 0.923 202 D CB 1.186 42.015 40.800 0.049 0.000 1.174 202 D HN 0.385 nan 8.370 nan 0.000 0.443 203 Y N 0.395 120.822 120.300 0.211 0.000 2.594 203 Y HA 0.277 4.826 4.550 -0.001 0.000 0.338 203 Y C -2.162 173.875 175.900 0.228 0.000 1.019 203 Y CA -1.988 56.268 58.100 0.260 0.000 1.306 203 Y CB 1.690 40.429 38.460 0.465 0.000 1.094 203 Y HN 0.068 nan 8.280 nan 0.000 0.534 204 P HA -0.005 nan 4.420 nan 0.000 0.266 204 P C -0.079 177.112 177.300 -0.182 0.000 1.195 204 P CA -0.254 62.902 63.100 0.094 0.000 0.768 204 P CB 0.849 32.567 31.700 0.030 0.000 0.838 205 K N 2.050 121.998 120.400 -0.752 0.000 2.230 205 K HA -0.013 4.307 4.320 -0.000 0.000 0.253 205 K C -0.007 176.280 176.600 -0.521 0.000 1.008 205 K CA 0.120 55.863 56.287 -0.906 0.000 0.910 205 K CB -0.019 31.501 32.500 -1.633 0.000 0.994 205 K HN 0.452 nan 8.250 nan 0.000 0.495 206 D N -0.141 120.024 120.400 -0.393 0.000 3.041 206 D HA -0.161 4.479 4.640 -0.000 0.000 0.220 206 D C -0.690 175.525 176.300 -0.143 0.000 1.157 206 D CA 1.071 54.934 54.000 -0.228 0.000 0.876 206 D CB -1.405 39.268 40.800 -0.211 0.000 1.107 206 D HN 0.378 nan 8.370 nan 0.000 0.422 207 S N -0.276 115.352 115.700 -0.121 0.000 2.562 207 S HA 0.255 4.724 4.470 -0.000 0.000 0.275 207 S C 1.009 175.596 174.600 -0.022 0.000 1.281 207 S CA -0.520 57.651 58.200 -0.047 0.000 1.045 207 S CB 1.227 64.430 63.200 0.004 0.000 0.962 207 S HN -0.050 nan 8.310 nan 0.000 0.503 208 D N 2.901 123.296 120.400 -0.009 0.000 2.263 208 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 208 D C 1.454 177.766 176.300 0.020 0.000 0.971 208 D CA 0.636 54.637 54.000 0.001 0.000 0.867 208 D CB -0.093 40.708 40.800 0.001 0.000 0.929 208 D HN 0.416 nan 8.370 nan 0.000 0.492 209 L N -0.410 120.840 121.223 0.046 0.000 2.478 209 L HA 0.157 4.497 4.340 -0.000 0.000 0.223 209 L C 0.484 177.393 176.870 0.066 0.000 1.140 209 L CA 0.563 55.451 54.840 0.080 0.000 0.842 209 L CB -0.105 42.047 42.059 0.155 0.000 0.953 209 L HN -0.078 nan 8.230 nan 0.000 0.452 210 M N -0.538 119.088 119.600 0.043 0.000 2.061 210 M HA 0.170 4.650 4.480 -0.000 0.000 0.346 210 M C 0.981 177.285 176.300 0.005 0.000 1.112 210 M CA 0.351 55.663 55.300 0.020 0.000 1.021 210 M CB 0.821 33.424 32.600 0.006 0.000 1.530 210 M HN 0.214 nan 8.290 nan 0.000 0.437 211 E N 3.942 124.147 120.200 0.008 0.000 2.038 211 E HA 0.258 4.608 4.350 -0.000 0.000 0.190 211 E C -0.345 176.271 176.600 0.027 0.000 0.967 211 E CA 0.548 56.955 56.400 0.013 0.000 0.816 211 E CB 0.294 30.000 29.700 0.011 0.000 0.784 211 E HN 0.767 nan 8.360 nan 0.000 0.456 212 A N 0.269 123.115 122.820 0.044 0.000 2.356 212 A HA 0.597 4.917 4.320 -0.000 0.000 0.323 212 A C -1.470 176.175 177.584 0.103 0.000 1.119 212 A CA -0.497 51.586 52.037 0.076 0.000 0.790 212 A CB 0.884 19.968 19.000 0.141 0.000 1.273 212 A HN 0.333 nan 8.150 nan 0.000 0.452 213 F N 2.478 122.304 119.950 -0.206 0.000 2.831 213 F HA 0.447 4.973 4.527 -0.001 0.000 0.346 213 F C -0.852 174.707 175.800 -0.401 0.000 1.224 213 F CA -0.185 57.693 58.000 -0.203 0.000 1.048 213 F CB 1.330 40.235 39.000 -0.158 0.000 1.339 213 F HN 0.665 nan 8.300 nan 0.000 0.514 214 H N 5.363 124.180 119.070 -0.422 0.000 2.380 214 H HA 0.284 4.839 4.556 -0.000 0.000 0.231 214 H C -1.025 174.080 175.328 -0.372 0.000 1.415 214 H CA -0.337 55.545 56.048 -0.277 0.000 1.433 214 H CB 0.706 30.397 29.762 -0.120 0.000 1.544 214 H HN 0.435 nan 8.280 nan 0.000 0.503 215 C N 2.013 121.007 119.300 -0.510 0.000 2.223 215 C HA 0.155 4.615 4.460 -0.000 0.000 0.324 215 C C 1.626 176.582 174.990 -0.056 0.000 1.196 215 C CA -0.714 58.129 59.018 -0.291 0.000 1.628 215 C CB -0.301 27.215 27.740 -0.374 0.000 2.229 215 C HN 0.677 nan 8.230 nan 0.000 0.486 216 N N 1.580 120.274 118.700 -0.009 0.000 2.173 216 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 216 N C 0.510 176.045 175.510 0.041 0.000 1.025 216 N CA 0.949 54.016 53.050 0.028 0.000 0.852 216 N CB 0.052 38.553 38.487 0.024 0.000 0.998 216 N HN 0.895 nan 8.380 nan 0.000 0.427 217 Q N -1.616 118.206 119.800 0.037 0.000 2.418 217 Q HA 0.334 4.673 4.340 -0.000 0.000 0.282 217 Q C -0.971 175.059 176.000 0.051 0.000 1.044 217 Q CA -0.764 55.065 55.803 0.044 0.000 0.813 217 Q CB 1.334 30.093 28.738 0.035 0.000 1.428 217 Q HN -0.083 nan 8.270 nan 0.000 0.402 218 T N 1.895 116.480 114.554 0.052 0.000 2.867 218 T HA 0.063 4.413 4.350 -0.000 0.000 0.297 218 T C -0.670 174.063 174.700 0.055 0.000 0.989 218 T CA 0.349 62.483 62.100 0.057 0.000 1.159 218 T CB 0.189 69.082 68.868 0.041 0.000 0.928 218 T HN 0.442 nan 8.240 nan 0.000 0.538 219 Q N 3.548 123.392 119.800 0.072 0.000 2.356 219 Q HA 0.517 4.856 4.340 -0.000 0.000 0.270 219 Q C -1.197 174.850 176.000 0.077 0.000 1.058 219 Q CA -0.719 55.127 55.803 0.073 0.000 0.802 219 Q CB 2.504 31.297 28.738 0.091 0.000 1.303 219 Q HN 0.537 nan 8.270 nan 0.000 0.444 220 V N 3.656 123.602 119.914 0.053 0.000 2.409 220 V HA 0.442 4.562 4.120 -0.000 0.000 0.290 220 V C -0.715 175.381 176.094 0.005 0.000 1.017 220 V CA -0.769 61.556 62.300 0.042 0.000 0.841 220 V CB 1.587 33.426 31.823 0.027 0.000 1.003 220 V HN 0.610 nan 8.190 nan 0.000 0.426 221 N N 4.106 122.803 118.700 -0.005 0.000 2.272 221 N HA 0.629 5.369 4.740 -0.000 0.000 0.305 221 N C -0.739 174.605 175.510 -0.277 0.000 1.103 221 N CA -0.782 52.162 53.050 -0.177 0.000 0.791 221 N CB 2.648 41.022 38.487 -0.188 0.000 1.356 221 N HN 0.496 nan 8.380 nan 0.000 0.486 222 R N 1.470 121.698 120.500 -0.452 0.000 2.451 222 R HA 0.386 4.726 4.340 -0.000 0.000 0.307 222 R C -1.093 174.948 176.300 -0.431 0.000 0.965 222 R CA -0.567 55.356 56.100 -0.294 0.000 0.865 222 R CB 1.060 31.290 30.300 -0.117 0.000 1.174 222 R HN 0.530 nan 8.270 nan 0.000 0.455 223 Y N 1.061 121.377 120.300 0.027 0.000 2.409 223 Y HA 0.306 4.855 4.550 -0.001 0.000 0.339 223 Y C 0.359 176.271 175.900 0.019 0.000 1.033 223 Y CA -1.184 56.928 58.100 0.020 0.000 1.094 223 Y CB 1.372 39.850 38.460 0.030 0.000 1.210 223 Y HN 0.172 nan 8.280 nan 0.000 0.456 224 K N 3.288 123.781 120.400 0.155 0.000 2.402 224 K HA -0.041 4.279 4.320 -0.000 0.000 0.279 224 K C 1.129 177.786 176.600 0.095 0.000 1.082 224 K CA 0.261 56.608 56.287 0.098 0.000 1.080 224 K CB 0.421 32.968 32.500 0.078 0.000 0.899 224 K HN 0.791 nan 8.250 nan 0.000 0.469 225 I N 2.851 123.462 120.570 0.068 0.000 2.335 225 I HA -0.327 3.843 4.170 -0.000 0.000 0.251 225 I C 1.984 178.123 176.117 0.038 0.000 1.129 225 I CA 1.658 62.985 61.300 0.044 0.000 1.402 225 I CB 0.040 38.043 38.000 0.004 0.000 1.069 225 I HN 0.692 nan 8.210 nan 0.000 0.424 226 S N 0.195 115.917 115.700 0.037 0.000 2.537 226 S HA -0.081 4.388 4.470 -0.000 0.000 0.240 226 S C 1.651 176.264 174.600 0.022 0.000 0.981 226 S CA 0.699 58.917 58.200 0.031 0.000 0.948 226 S CB -0.441 62.782 63.200 0.038 0.000 0.759 226 S HN 0.563 nan 8.310 nan 0.000 0.531 227 L N -0.458 120.779 121.223 0.023 0.000 2.556 227 L HA 0.395 4.735 4.340 -0.000 0.000 0.226 227 L C 1.724 178.545 176.870 -0.082 0.000 1.089 227 L CA 0.275 55.109 54.840 -0.010 0.000 0.864 227 L CB 0.009 42.096 42.059 0.046 0.000 1.067 227 L HN 0.301 nan 8.230 nan 0.000 0.477 228 L N -1.182 120.022 121.223 -0.031 0.000 2.664 228 L HA 0.095 4.434 4.340 -0.000 0.000 0.233 228 L C 2.031 178.900 176.870 -0.001 0.000 1.113 228 L CA 0.070 54.887 54.840 -0.039 0.000 0.896 228 L CB 0.141 42.266 42.059 0.110 0.000 1.163 228 L HN 0.093 nan 8.230 nan 0.000 0.497 229 K N 0.973 121.383 120.400 0.015 0.000 2.032 229 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 229 K C -0.659 175.887 176.600 -0.089 0.000 1.048 229 K CA 1.407 57.718 56.287 0.040 0.000 0.927 229 K CB -1.036 31.483 32.500 0.032 0.000 0.712 229 K HN 0.193 nan 8.250 nan 0.000 0.441 230 P HA -0.055 nan 4.420 nan 0.000 0.226 230 P C 0.576 177.667 177.300 -0.349 0.000 1.146 230 P CA 1.064 64.059 63.100 -0.174 0.000 0.773 230 P CB 0.120 31.704 31.700 -0.193 0.000 0.772 231 S N -0.749 114.578 115.700 -0.622 0.000 2.419 231 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 231 S C 1.928 176.103 174.600 -0.708 0.000 1.019 231 S CA 1.846 59.449 58.200 -0.995 0.000 0.982 231 S CB -1.411 61.191 63.200 -0.997 0.000 0.789 231 S HN 0.444 nan 8.310 nan 0.000 0.490 232 T N 1.247 115.512 114.554 -0.481 0.000 2.803 232 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 232 T C 1.489 176.029 174.700 -0.267 0.000 1.052 232 T CA 1.202 63.101 62.100 -0.335 0.000 1.136 232 T CB -0.498 68.279 68.868 -0.152 0.000 0.864 232 T HN 0.406 nan 8.240 nan 0.000 0.467 233 K N 1.471 121.746 120.400 -0.208 0.000 2.218 233 K HA 0.060 4.380 4.320 -0.000 0.000 0.205 233 K C 2.527 179.013 176.600 -0.190 0.000 1.046 233 K CA 1.325 57.541 56.287 -0.119 0.000 0.933 233 K CB -0.292 32.207 32.500 -0.001 0.000 0.728 233 K HN 0.558 nan 8.250 nan 0.000 0.454 234 A N 0.461 123.049 122.820 -0.385 0.000 2.035 234 A HA 0.055 4.375 4.320 -0.000 0.000 0.208 234 A C 1.903 179.072 177.584 -0.693 0.000 1.206 234 A CA -0.012 51.673 52.037 -0.585 0.000 0.773 234 A CB -0.154 18.309 19.000 -0.895 0.000 0.878 234 A HN 0.151 nan 8.150 nan 0.000 0.469 235 L N 0.532 121.357 121.223 -0.664 0.000 1.994 235 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 235 L C 2.043 178.827 176.870 -0.144 0.000 1.071 235 L CA 2.217 56.877 54.840 -0.300 0.000 0.745 235 L CB -0.469 41.422 42.059 -0.279 0.000 0.892 235 L HN 0.150 nan 8.230 nan 0.000 0.431 236 V N -0.535 119.291 119.914 -0.146 0.000 3.305 236 V HA -0.132 3.987 4.120 -0.000 0.000 0.269 236 V C 2.109 178.160 176.094 -0.072 0.000 1.157 236 V CA 1.194 63.447 62.300 -0.077 0.000 1.157 236 V CB -0.419 31.367 31.823 -0.061 0.000 0.772 236 V HN 0.442 nan 8.190 nan 0.000 0.498 237 L N -0.103 121.057 121.223 -0.106 0.000 2.664 237 L HA 0.248 4.588 4.340 -0.000 0.000 0.233 237 L C 1.176 178.008 176.870 -0.064 0.000 1.113 237 L CA 0.130 54.920 54.840 -0.084 0.000 0.896 237 L CB 0.504 42.502 42.059 -0.101 0.000 1.163 237 L HN 0.539 nan 8.230 nan 0.000 0.497 238 S N -2.942 112.729 115.700 -0.047 0.000 2.718 238 S HA 0.246 4.716 4.470 -0.000 0.000 0.300 238 S C 0.635 175.242 174.600 0.012 0.000 1.117 238 S CA -0.788 57.416 58.200 0.007 0.000 1.002 238 S CB 1.602 64.878 63.200 0.126 0.000 1.092 238 S HN 0.129 nan 8.310 nan 0.000 0.542 239 C N 0.265 119.568 119.300 0.006 0.000 2.487 239 C HA 0.438 4.897 4.460 -0.000 0.000 0.311 239 C C 0.911 175.906 174.990 0.009 0.000 1.367 239 C CA -0.018 59.000 59.018 -0.000 0.000 1.865 239 C CB -0.831 26.898 27.740 -0.018 0.000 2.277 239 C HN 0.772 nan 8.230 nan 0.000 0.521 240 K N 0.365 120.769 120.400 0.006 0.000 2.340 240 K HA 0.683 5.003 4.320 -0.000 0.000 0.244 240 K C -1.440 175.151 176.600 -0.017 0.000 0.973 240 K CA -0.257 56.027 56.287 -0.005 0.000 0.828 240 K CB 2.574 35.067 32.500 -0.012 0.000 1.226 240 K HN -0.029 nan 8.250 nan 0.000 0.437 241 V N 0.863 120.731 119.914 -0.078 0.000 2.612 241 V HA 0.297 4.417 4.120 -0.000 0.000 0.301 241 V C -1.426 174.534 176.094 -0.224 0.000 1.059 241 V CA -0.323 61.846 62.300 -0.218 0.000 0.886 241 V CB 1.900 33.571 31.823 -0.253 0.000 1.007 241 V HN 0.749 nan 8.190 nan 0.000 0.426 242 S N 8.233 123.785 115.700 -0.246 0.000 2.592 242 S HA 0.523 4.993 4.470 -0.000 0.000 0.305 242 S C -0.010 174.459 174.600 -0.219 0.000 1.118 242 S CA -0.320 57.771 58.200 -0.182 0.000 1.075 242 S CB -0.163 62.969 63.200 -0.112 0.000 1.107 242 S HN 0.656 nan 8.310 nan 0.000 0.503 243 I N 3.634 124.078 120.570 -0.210 0.000 2.505 243 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 243 I C 0.750 176.818 176.117 -0.082 0.000 1.104 243 I CA 0.166 61.367 61.300 -0.165 0.000 1.387 243 I CB 0.181 38.090 38.000 -0.152 0.000 1.404 243 I HN 0.341 nan 8.210 nan 0.000 0.528 244 R N 4.048 124.528 120.500 -0.034 0.000 2.744 244 R HA 0.641 4.981 4.340 -0.000 0.000 0.279 244 R C -1.121 175.335 176.300 0.260 0.000 0.977 244 R CA -0.500 55.661 56.100 0.101 0.000 0.906 244 R CB 2.422 32.802 30.300 0.133 0.000 1.197 244 R HN 0.631 nan 8.270 nan 0.000 0.463 245 T N 1.486 116.242 114.554 0.337 0.000 2.952 245 T HA 0.284 4.634 4.350 -0.000 0.000 0.305 245 T C -1.108 173.752 174.700 0.267 0.000 1.064 245 T CA -0.764 61.579 62.100 0.404 0.000 1.008 245 T CB 1.139 70.186 68.868 0.298 0.000 1.078 245 T HN 0.729 nan 8.240 nan 0.000 0.459 246 D N 2.925 123.434 120.400 0.183 0.000 2.567 246 D HA 0.286 4.926 4.640 -0.000 0.000 0.275 246 D C 1.356 177.662 176.300 0.011 0.000 1.195 246 D CA -0.505 53.423 54.000 -0.120 0.000 1.087 246 D CB 0.275 40.700 40.800 -0.626 0.000 1.165 246 D HN 0.515 nan 8.370 nan 0.000 0.609 247 N N 0.375 119.047 118.700 -0.047 0.000 2.188 247 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 247 N C 1.410 176.962 175.510 0.071 0.000 1.018 247 N CA 0.903 53.957 53.050 0.007 0.000 0.858 247 N CB -0.440 38.029 38.487 -0.029 0.000 0.989 247 N HN 0.388 nan 8.380 nan 0.000 0.426 248 R N -0.387 120.181 120.500 0.114 0.000 2.189 248 R HA 0.074 4.414 4.340 -0.000 0.000 0.223 248 R C 1.119 177.621 176.300 0.337 0.000 1.092 248 R CA 0.856 57.106 56.100 0.250 0.000 0.989 248 R CB -0.147 30.354 30.300 0.335 0.000 0.876 248 R HN 0.543 nan 8.270 nan 0.000 0.457 249 G N -0.400 108.603 108.800 0.339 0.000 2.201 249 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.212 249 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.212 249 G C 0.062 175.238 174.900 0.460 0.000 0.994 249 G CA -0.584 44.690 45.100 0.289 0.000 0.644 249 G HN 0.121 nan 8.290 nan 0.000 0.508 250 F N 0.360 120.549 119.950 0.397 0.000 2.595 250 F HA 0.550 5.078 4.527 0.001 0.000 0.359 250 F C 0.797 176.973 175.800 0.626 0.000 1.147 250 F CA -0.238 58.103 58.000 0.568 0.000 1.341 250 F CB 0.639 40.035 39.000 0.661 0.000 1.104 250 F HN 0.176 nan 8.300 nan 0.000 0.603 251 L N 2.020 123.531 121.223 0.479 0.000 2.334 251 L HA 0.588 4.928 4.340 -0.000 0.000 0.275 251 L C -0.333 176.439 176.870 -0.163 0.000 1.036 251 L CA -0.148 54.748 54.840 0.093 0.000 0.807 251 L CB 1.782 43.571 42.059 -0.450 0.000 1.231 251 L HN 0.492 nan 8.230 nan 0.000 0.438 252 S N 4.901 120.396 115.700 -0.341 0.000 2.789 252 S HA 0.597 5.067 4.470 -0.000 0.000 0.286 252 S C -1.216 173.118 174.600 -0.443 0.000 1.153 252 S CA -0.618 57.192 58.200 -0.650 0.000 1.084 252 S CB 0.174 62.725 63.200 -1.081 0.000 1.036 252 S HN 0.566 nan 8.310 nan 0.000 0.484 253 L N 4.848 125.802 121.223 -0.449 0.000 2.277 253 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 253 L C 0.162 176.703 176.870 -0.549 0.000 1.028 253 L CA -0.404 54.151 54.840 -0.475 0.000 0.835 253 L CB 1.391 43.224 42.059 -0.376 0.000 1.215 253 L HN 0.610 nan 8.230 nan 0.000 0.425 254 Q N 3.036 122.512 119.800 -0.540 0.000 2.325 254 Q HA 0.405 4.745 4.340 -0.000 0.000 0.262 254 Q C -1.680 174.091 176.000 -0.381 0.000 0.968 254 Q CA -0.597 55.012 55.803 -0.324 0.000 0.877 254 Q CB 1.209 29.855 28.738 -0.154 0.000 1.253 254 Q HN 0.436 nan 8.270 nan 0.000 0.448 255 Y N 2.505 122.829 120.300 0.040 0.000 2.377 255 Y HA 0.404 4.953 4.550 -0.001 0.000 0.339 255 Y C -0.007 175.873 175.900 -0.033 0.000 1.011 255 Y CA -0.843 57.257 58.100 -0.001 0.000 1.093 255 Y CB 1.641 40.092 38.460 -0.015 0.000 1.201 255 Y HN 0.479 nan 8.280 nan 0.000 0.455 256 M N 4.998 124.622 119.600 0.040 0.000 2.069 256 M HA 0.407 4.887 4.480 -0.000 0.000 0.349 256 M C -1.166 175.065 176.300 -0.116 0.000 1.194 256 M CA 0.060 55.263 55.300 -0.163 0.000 1.081 256 M CB 0.421 32.930 32.600 -0.152 0.000 1.500 256 M HN 0.486 nan 8.290 nan 0.000 0.438 257 I N 4.174 124.648 120.570 -0.161 0.000 2.354 257 I HA 0.368 4.538 4.170 -0.000 0.000 0.286 257 I C -0.081 175.958 176.117 -0.130 0.000 1.007 257 I CA -0.641 60.595 61.300 -0.106 0.000 1.167 257 I CB 1.135 39.094 38.000 -0.068 0.000 1.320 257 I HN 0.582 nan 8.210 nan 0.000 0.458 258 R N 4.375 124.812 120.500 -0.104 0.000 2.308 258 R HA 0.290 4.629 4.340 -0.000 0.000 0.305 258 R C -0.190 176.064 176.300 -0.076 0.000 1.053 258 R CA -0.790 55.254 56.100 -0.094 0.000 0.957 258 R CB 0.650 30.905 30.300 -0.075 0.000 1.022 258 R HN 0.474 nan 8.270 nan 0.000 0.461 259 N N 1.570 120.223 118.700 -0.078 0.000 2.326 259 N HA -0.055 4.685 4.740 -0.000 0.000 0.239 259 N C 0.548 176.023 175.510 -0.058 0.000 1.301 259 N CA 0.112 53.117 53.050 -0.074 0.000 0.909 259 N CB 0.469 38.904 38.487 -0.086 0.000 1.156 259 N HN 0.523 nan 8.380 nan 0.000 0.462 260 E N -0.318 119.849 120.200 -0.054 0.000 2.512 260 E HA -0.043 4.307 4.350 -0.000 0.000 0.195 260 E C -0.324 176.253 176.600 -0.038 0.000 1.083 260 E CA 0.377 56.752 56.400 -0.042 0.000 0.873 260 E CB 0.155 29.833 29.700 -0.037 0.000 0.897 260 E HN 0.405 nan 8.360 nan 0.000 0.514 261 D N -1.108 119.266 120.400 -0.044 0.000 2.417 261 D HA 0.102 4.742 4.640 -0.000 0.000 0.207 261 D C 1.354 177.635 176.300 -0.032 0.000 1.075 261 D CA 0.760 54.738 54.000 -0.037 0.000 0.851 261 D CB 1.177 41.952 40.800 -0.041 0.000 0.976 261 D HN 0.269 nan 8.370 nan 0.000 0.505 262 G N 0.619 109.396 108.800 -0.038 0.000 2.339 262 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.209 262 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.209 262 G C 0.268 175.144 174.900 -0.040 0.000 1.015 262 G CA -0.501 44.578 45.100 -0.034 0.000 0.635 262 G HN 0.309 nan 8.290 nan 0.000 0.499 263 Q N 0.855 120.630 119.800 -0.042 0.000 2.315 263 Q HA 0.465 4.805 4.340 -0.000 0.000 0.289 263 Q C 0.379 176.340 176.000 -0.065 0.000 1.044 263 Q CA 0.264 56.042 55.803 -0.041 0.000 0.920 263 Q CB 1.499 30.214 28.738 -0.038 0.000 1.214 263 Q HN 0.579 nan 8.270 nan 0.000 0.392 264 I N 1.457 121.984 120.570 -0.072 0.000 2.612 264 I HA 0.233 4.403 4.170 -0.000 0.000 0.295 264 I C -0.642 175.375 176.117 -0.166 0.000 1.011 264 I CA -0.388 60.824 61.300 -0.148 0.000 1.326 264 I CB 0.698 38.581 38.000 -0.195 0.000 1.427 264 I HN 0.698 nan 8.210 nan 0.000 0.537 265 C N 4.769 123.909 119.300 -0.267 0.000 3.154 265 C HA 0.616 5.076 4.460 -0.000 0.000 0.312 265 C C -0.896 173.873 174.990 -0.367 0.000 1.349 265 C CA -0.667 58.251 59.018 -0.168 0.000 1.518 265 C CB 1.814 29.520 27.740 -0.057 0.000 1.934 265 C HN 0.583 nan 8.230 nan 0.000 0.462 266 F N 0.459 120.477 119.950 0.113 0.000 2.563 266 F HA 0.740 5.266 4.527 -0.001 0.000 0.316 266 F C -0.146 175.718 175.800 0.107 0.000 1.076 266 F CA -0.689 57.372 58.000 0.102 0.000 0.921 266 F CB 1.737 40.789 39.000 0.087 0.000 1.209 266 F HN 0.146 nan 8.300 nan 0.000 0.462 267 V N 2.246 122.343 119.914 0.306 0.000 2.612 267 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 267 V C -1.012 175.220 176.094 0.229 0.000 1.059 267 V CA -0.815 61.620 62.300 0.224 0.000 0.886 267 V CB 1.994 33.934 31.823 0.195 0.000 1.007 267 V HN 0.724 nan 8.190 nan 0.000 0.426 268 E N 3.803 124.016 120.200 0.020 0.000 2.210 268 E HA 0.543 4.892 4.350 -0.000 0.000 0.266 268 E C -1.804 174.556 176.600 -0.400 0.000 0.883 268 E CA -0.678 55.602 56.400 -0.199 0.000 0.761 268 E CB 2.666 32.157 29.700 -0.348 0.000 1.156 268 E HN 0.591 nan 8.360 nan 0.000 0.412 269 Y N 1.496 121.530 120.300 -0.444 0.000 2.341 269 Y HA 0.338 4.888 4.550 0.001 0.000 0.337 269 Y C -0.778 174.676 175.900 -0.743 0.000 1.014 269 Y CA -0.493 57.349 58.100 -0.430 0.000 1.111 269 Y CB 1.036 39.370 38.460 -0.210 0.000 1.194 269 Y HN 0.463 nan 8.280 nan 0.000 0.462 270 Y N 1.393 121.518 120.300 -0.292 0.000 2.468 270 Y HA 0.626 5.176 4.550 -0.000 0.000 0.342 270 Y C -0.403 175.315 175.900 -0.303 0.000 1.021 270 Y CA -1.241 56.576 58.100 -0.471 0.000 1.079 270 Y CB 1.988 39.826 38.460 -1.036 0.000 1.226 270 Y HN 0.585 nan 8.280 nan 0.000 0.460 271 C N 2.532 121.884 119.300 0.087 0.000 2.811 271 C HA 0.663 5.123 4.460 -0.000 0.000 0.352 271 C C -0.676 174.462 174.990 0.245 0.000 1.098 271 C CA -0.900 58.207 59.018 0.147 0.000 1.295 271 C CB -0.821 26.886 27.740 -0.055 0.000 1.758 271 C HN 0.982 nan 8.230 nan 0.000 0.488 272 C N 6.441 125.850 119.300 0.182 0.000 2.536 272 C HA 0.506 4.965 4.460 -0.000 0.000 0.396 272 C C -1.816 173.189 174.990 0.025 0.000 1.279 272 C CA -0.634 58.235 59.018 -0.248 0.000 2.148 272 C CB 0.141 27.701 27.740 -0.300 0.000 2.584 272 C HN 0.730 nan 8.230 nan 0.000 0.579 273 P HA 0.135 nan 4.420 nan 0.000 0.274 273 P C -0.865 176.342 177.300 -0.154 0.000 1.264 273 P CA 0.090 63.036 63.100 -0.256 0.000 0.795 273 P CB 0.429 31.962 31.700 -0.279 0.000 1.064 274 D N -0.121 120.173 120.400 -0.177 0.000 2.440 274 D HA 0.163 4.802 4.640 -0.000 0.000 0.239 274 D C -0.384 175.866 176.300 -0.083 0.000 1.084 274 D CA -0.328 53.618 54.000 -0.089 0.000 0.843 274 D CB 0.570 41.335 40.800 -0.058 0.000 1.097 274 D HN 0.196 nan 8.370 nan 0.000 0.531 275 E N 0.000 120.166 120.200 -0.057 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 275 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440