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 3e74_1_D DATA FIRST_RESID 2 DATA SEQUENCE SFDLIIKNGT VILENEARVV DIAVKGGKIA AIGQDLGDAK EVXDASGLVV DATA SEQUENCE SPGXVDAHTH IXXXXXXXXX GYETGTRAAA KGGITTXIEX PLNQLPATVD DATA SEQUENCE RASIELKFDA AKGKLTIDAA QLGGLVSYNI DRLHELDEVG VVGFXCFVXX DATA SEQUENCE XXXXXXXXXX RDVNDWQFFK GAQKLGELGQ PVLVHCENAL ICDELGEEAK DATA SEQUENCE REGRVTAHDY VASRPVFTEV EAIRRVLYLA KVAGCRLHVC HVSSPEGVEE DATA SEQUENCE VTRARQEGQD ITCESCPHYF VLDTDQFEEI GTLAKCSPPI RDLENQKGXW DATA SEQUENCE EKLFNGEIDC LVSDHSPCPP EXKAGNIXKA WGGIAGLQSC XDVXFDEAVQ DATA SEQUENCE KRGXSLPXFG KLXATNAADI FGLQQKGRIA PGKDADFVFI QPNSSYVLTN DATA SEQUENCE DDLEYRHKVS PYVGRTIGAR ITKTILRGDV IYDIEQGFPV APKGQFILKH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.506 174.600 -0.156 0.000 1.055 2 S CA 0.000 58.065 58.200 -0.224 0.000 1.107 2 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 3 F N 2.476 122.434 119.950 0.014 0.000 2.418 3 F HA 0.395 4.922 4.527 -0.000 0.000 0.341 3 F C 1.659 177.471 175.800 0.021 0.000 1.120 3 F CA -0.743 57.269 58.000 0.020 0.000 1.232 3 F CB 0.477 39.491 39.000 0.023 0.000 1.175 3 F HN 0.442 nan 8.300 nan 0.000 0.569 4 D N 0.660 121.202 120.400 0.237 0.000 2.149 4 D HA -0.014 4.626 4.640 -0.000 0.000 0.201 4 D C 0.313 176.684 176.300 0.118 0.000 0.972 4 D CA 1.347 55.426 54.000 0.133 0.000 0.835 4 D CB 0.216 41.076 40.800 0.099 0.000 0.966 4 D HN 0.247 nan 8.370 nan 0.000 0.476 5 L N -0.549 120.751 121.223 0.128 0.000 2.469 5 L HA 0.501 4.841 4.340 -0.000 0.000 0.256 5 L C -1.920 174.990 176.870 0.067 0.000 1.006 5 L CA -0.686 54.209 54.840 0.093 0.000 0.832 5 L CB 2.630 44.741 42.059 0.087 0.000 1.421 5 L HN -0.224 nan 8.230 nan 0.000 0.410 6 I N 3.888 124.487 120.570 0.047 0.000 2.610 6 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 6 I C -1.151 174.961 176.117 -0.008 0.000 1.163 6 I CA -0.346 60.954 61.300 0.001 0.000 1.044 6 I CB 2.137 40.151 38.000 0.025 0.000 1.251 6 I HN 0.475 nan 8.210 nan 0.000 0.424 7 I N 6.626 127.160 120.570 -0.060 0.000 2.328 7 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 7 I C -0.251 175.786 176.117 -0.133 0.000 1.012 7 I CA -0.504 60.746 61.300 -0.083 0.000 1.195 7 I CB 0.909 38.821 38.000 -0.146 0.000 1.350 7 I HN 0.416 nan 8.210 nan 0.000 0.464 8 K N 5.268 125.607 120.400 -0.102 0.000 2.166 8 K HA 0.476 4.796 4.320 -0.000 0.000 0.245 8 K C 0.327 176.851 176.600 -0.127 0.000 0.967 8 K CA -0.821 55.404 56.287 -0.102 0.000 0.863 8 K CB 0.971 33.436 32.500 -0.058 0.000 1.107 8 K HN 0.503 nan 8.250 nan 0.000 0.436 9 N N -0.889 117.741 118.700 -0.115 0.000 2.815 9 N HA -0.156 4.584 4.740 -0.000 0.000 0.247 9 N C 0.053 175.473 175.510 -0.150 0.000 1.030 9 N CA 1.299 54.281 53.050 -0.113 0.000 0.881 9 N CB -1.360 37.075 38.487 -0.086 0.000 1.134 9 N HN 0.874 nan 8.380 nan 0.000 0.582 10 G N -0.296 108.375 108.800 -0.216 0.000 2.504 10 G HA2 0.444 4.404 3.960 -0.000 0.000 0.288 10 G HA3 0.444 4.404 3.960 -0.000 0.000 0.288 10 G C -0.150 174.638 174.900 -0.185 0.000 1.182 10 G CA -0.015 44.928 45.100 -0.262 0.000 0.894 10 G HN 0.052 nan 8.290 nan 0.000 0.521 11 T N 1.260 115.722 114.554 -0.153 0.000 2.782 11 T HA 0.307 4.657 4.350 -0.000 0.000 0.298 11 T C 0.406 175.047 174.700 -0.097 0.000 0.944 11 T CA -0.147 61.897 62.100 -0.093 0.000 1.001 11 T CB 0.496 69.333 68.868 -0.051 0.000 0.932 11 T HN 0.259 nan 8.240 nan 0.000 0.524 12 V N 5.668 125.524 119.914 -0.096 0.000 2.530 12 V HA 0.288 4.408 4.120 -0.000 0.000 0.282 12 V C 0.674 176.760 176.094 -0.013 0.000 1.048 12 V CA -0.682 61.568 62.300 -0.084 0.000 0.997 12 V CB 0.864 32.621 31.823 -0.110 0.000 0.987 12 V HN 0.769 nan 8.190 nan 0.000 0.477 13 I N 6.563 127.151 120.570 0.030 0.000 2.294 13 I HA 0.234 4.404 4.170 -0.000 0.000 0.295 13 I C 0.132 176.290 176.117 0.068 0.000 1.098 13 I CA 0.218 61.564 61.300 0.076 0.000 1.277 13 I CB 0.075 38.161 38.000 0.143 0.000 1.434 13 I HN 0.451 nan 8.210 nan 0.000 0.498 14 L N 5.174 126.426 121.223 0.048 0.000 2.544 14 L HA 0.327 4.667 4.340 -0.000 0.000 0.256 14 L C 1.615 178.512 176.870 0.045 0.000 1.097 14 L CA -0.689 54.176 54.840 0.042 0.000 0.812 14 L CB 0.611 42.685 42.059 0.024 0.000 1.440 14 L HN 0.487 nan 8.230 nan 0.000 0.496 15 E N 0.264 120.486 120.200 0.037 0.000 2.077 15 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 15 E C 1.319 177.937 176.600 0.031 0.000 0.989 15 E CA 1.649 58.069 56.400 0.033 0.000 0.800 15 E CB 0.041 29.756 29.700 0.025 0.000 0.746 15 E HN 0.560 nan 8.360 nan 0.000 0.452 16 N N 0.568 119.284 118.700 0.027 0.000 2.368 16 N HA -0.080 4.660 4.740 -0.000 0.000 0.178 16 N C 0.187 175.715 175.510 0.029 0.000 1.021 16 N CA 0.782 53.848 53.050 0.026 0.000 0.875 16 N CB 0.546 39.045 38.487 0.020 0.000 1.020 16 N HN 0.191 nan 8.380 nan 0.000 0.433 17 E N -1.530 118.687 120.200 0.029 0.000 2.459 17 E HA 0.672 5.022 4.350 -0.000 0.000 0.275 17 E C -1.632 174.986 176.600 0.031 0.000 0.987 17 E CA -1.404 55.014 56.400 0.029 0.000 0.828 17 E CB 1.321 31.033 29.700 0.019 0.000 1.428 17 E HN 0.046 nan 8.360 nan 0.000 0.457 18 A N 1.003 123.841 122.820 0.029 0.000 2.318 18 A HA 0.778 5.098 4.320 -0.000 0.000 0.324 18 A C -0.544 177.044 177.584 0.006 0.000 1.170 18 A CA -0.668 51.384 52.037 0.025 0.000 0.810 18 A CB 0.682 19.706 19.000 0.039 0.000 1.198 18 A HN 0.711 nan 8.150 nan 0.000 0.484 19 R N 0.235 120.729 120.500 -0.010 0.000 2.716 19 R HA 0.596 4.936 4.340 -0.000 0.000 0.271 19 R C -1.936 174.340 176.300 -0.040 0.000 1.028 19 R CA -0.900 55.188 56.100 -0.019 0.000 0.883 19 R CB 1.012 31.304 30.300 -0.014 0.000 1.250 19 R HN 0.280 nan 8.270 nan 0.000 0.465 20 V N 2.275 122.163 119.914 -0.043 0.000 2.405 20 V HA 0.396 4.516 4.120 -0.000 0.000 0.264 20 V C 0.304 176.363 176.094 -0.058 0.000 1.048 20 V CA -0.113 62.151 62.300 -0.060 0.000 0.966 20 V CB 0.364 32.154 31.823 -0.054 0.000 1.015 20 V HN 0.591 nan 8.190 nan 0.000 0.477 21 V N 1.533 121.402 119.914 -0.076 0.000 3.188 21 V HA 0.747 4.867 4.120 -0.000 0.000 0.305 21 V C -1.208 174.826 176.094 -0.100 0.000 1.232 21 V CA -1.028 61.230 62.300 -0.071 0.000 1.043 21 V CB 2.587 34.375 31.823 -0.059 0.000 1.068 21 V HN 0.528 nan 8.190 nan 0.000 0.439 22 D N 1.166 121.512 120.400 -0.090 0.000 2.229 22 D HA 0.734 5.374 4.640 -0.000 0.000 0.249 22 D C -0.580 175.641 176.300 -0.133 0.000 1.027 22 D CA 0.007 53.941 54.000 -0.111 0.000 0.923 22 D CB 2.085 42.839 40.800 -0.077 0.000 1.174 22 D HN 0.681 nan 8.370 nan 0.000 0.443 23 I N 0.941 121.409 120.570 -0.170 0.000 2.418 23 I HA 0.490 4.660 4.170 -0.000 0.000 0.287 23 I C -0.276 175.725 176.117 -0.194 0.000 1.008 23 I CA -0.918 60.271 61.300 -0.185 0.000 1.104 23 I CB 1.856 39.698 38.000 -0.263 0.000 1.264 23 I HN 0.256 nan 8.210 nan 0.000 0.438 24 A N 6.462 129.106 122.820 -0.294 0.000 2.305 24 A HA 0.838 5.158 4.320 -0.000 0.000 0.322 24 A C -0.589 176.776 177.584 -0.365 0.000 1.187 24 A CA -0.477 51.257 52.037 -0.505 0.000 0.825 24 A CB 1.113 19.347 19.000 -1.276 0.000 1.164 24 A HN 0.463 nan 8.150 nan 0.000 0.498 25 V N 1.885 121.693 119.914 -0.177 0.000 2.680 25 V HA 0.763 4.883 4.120 -0.000 0.000 0.309 25 V C -0.314 175.823 176.094 0.072 0.000 1.052 25 V CA -0.651 61.646 62.300 -0.005 0.000 0.908 25 V CB 1.920 33.805 31.823 0.103 0.000 1.001 25 V HN 0.988 nan 8.190 nan 0.000 0.431 26 K N 2.068 122.525 120.400 0.095 0.000 2.561 26 K HA 0.591 4.911 4.320 -0.000 0.000 0.254 26 K C 0.139 176.790 176.600 0.084 0.000 0.942 26 K CA 0.373 56.743 56.287 0.139 0.000 0.818 26 K CB 1.441 34.086 32.500 0.242 0.000 1.306 26 K HN 1.198 nan 8.250 nan 0.000 0.435 27 G N 2.361 111.200 108.800 0.065 0.000 2.225 27 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.267 27 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.267 27 G C 0.926 175.838 174.900 0.020 0.000 1.024 27 G CA 1.028 46.150 45.100 0.038 0.000 0.784 27 G HN 1.899 nan 8.290 nan 0.000 0.507 28 G N -1.459 107.352 108.800 0.018 0.000 2.162 28 G HA2 0.013 3.973 3.960 -0.000 0.000 0.260 28 G HA3 0.013 3.973 3.960 -0.000 0.000 0.260 28 G C 0.286 175.173 174.900 -0.020 0.000 0.976 28 G CA 1.503 46.598 45.100 -0.008 0.000 0.655 28 G HN 2.166 nan 8.290 nan 0.000 0.533 29 K N -0.192 120.212 120.400 0.006 0.000 2.385 29 K HA 0.769 5.089 4.320 -0.000 0.000 0.248 29 K C 0.002 176.618 176.600 0.026 0.000 0.955 29 K CA -1.352 54.936 56.287 0.002 0.000 0.816 29 K CB 1.160 33.665 32.500 0.008 0.000 1.250 29 K HN 0.151 nan 8.250 nan 0.000 0.434 30 I N 3.301 123.891 120.570 0.033 0.000 2.578 30 I HA 0.051 4.221 4.170 -0.000 0.000 0.286 30 I C 0.898 177.013 176.117 -0.002 0.000 1.126 30 I CA 0.075 61.404 61.300 0.048 0.000 1.380 30 I CB 0.878 38.932 38.000 0.091 0.000 1.408 30 I HN 0.948 nan 8.210 nan 0.000 0.532 31 A N 5.660 128.437 122.820 -0.072 0.000 1.984 31 A HA 0.591 4.911 4.320 -0.000 0.000 0.214 31 A C 0.985 178.509 177.584 -0.100 0.000 1.173 31 A CA 0.994 52.996 52.037 -0.058 0.000 0.673 31 A CB 0.156 19.140 19.000 -0.027 0.000 0.830 31 A HN 0.788 nan 8.150 nan 0.000 0.453 32 A N -1.343 121.343 122.820 -0.225 0.000 2.597 32 A HA 0.670 4.990 4.320 -0.000 0.000 0.292 32 A C -1.453 176.045 177.584 -0.144 0.000 1.057 32 A CA -0.413 51.534 52.037 -0.151 0.000 0.674 32 A CB 0.570 19.488 19.000 -0.137 0.000 1.278 32 A HN 0.274 nan 8.150 nan 0.000 0.416 33 I N 0.487 121.013 120.570 -0.074 0.000 2.619 33 I HA 0.713 4.883 4.170 -0.000 0.000 0.292 33 I C 0.544 176.636 176.117 -0.041 0.000 1.100 33 I CA 0.199 61.461 61.300 -0.064 0.000 1.043 33 I CB 2.352 40.329 38.000 -0.037 0.000 1.239 33 I HN 1.508 nan 8.210 nan 0.000 0.420 34 G N 4.803 113.575 108.800 -0.046 0.000 2.288 34 G HA2 0.090 4.050 3.960 -0.000 0.000 0.227 34 G HA3 0.090 4.050 3.960 -0.000 0.000 0.227 34 G C -1.932 172.952 174.900 -0.026 0.000 1.339 34 G CA -0.666 44.418 45.100 -0.027 0.000 1.057 34 G HN 0.386 nan 8.290 nan 0.000 0.470 35 Q N 0.799 120.593 119.800 -0.010 0.000 2.297 35 Q HA 0.472 4.812 4.340 -0.000 0.000 0.268 35 Q C -0.667 175.340 176.000 0.012 0.000 1.045 35 Q CA -0.391 55.409 55.803 -0.005 0.000 0.861 35 Q CB 1.135 29.870 28.738 -0.005 0.000 1.344 35 Q HN 0.703 nan 8.270 nan 0.000 0.452 36 D N 1.331 121.739 120.400 0.014 0.000 2.704 36 D HA -0.199 4.441 4.640 -0.000 0.000 0.232 36 D C 0.706 177.039 176.300 0.056 0.000 1.183 36 D CA 0.461 54.478 54.000 0.029 0.000 0.647 36 D CB -0.881 39.933 40.800 0.023 0.000 1.013 36 D HN 0.502 nan 8.370 nan 0.000 0.415 37 L N -0.791 120.476 121.223 0.073 0.000 2.275 37 L HA 0.024 4.364 4.340 -0.000 0.000 0.215 37 L C 1.877 178.884 176.870 0.229 0.000 1.119 37 L CA 1.255 56.186 54.840 0.151 0.000 0.790 37 L CB -0.448 41.672 42.059 0.102 0.000 0.919 37 L HN 0.586 nan 8.230 nan 0.000 0.443 38 G N -0.325 108.560 108.800 0.142 0.000 2.378 38 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.198 38 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.198 38 G C -1.510 173.453 174.900 0.105 0.000 1.223 38 G CA -0.565 44.597 45.100 0.103 0.000 1.088 38 G HN 0.174 nan 8.290 nan 0.000 0.530 39 D N 0.637 121.076 120.400 0.065 0.000 2.228 39 D HA 0.781 5.421 4.640 -0.000 0.000 0.247 39 D C 0.439 176.796 176.300 0.095 0.000 0.995 39 D CA 0.840 54.878 54.000 0.062 0.000 0.903 39 D CB 1.761 42.572 40.800 0.018 0.000 1.205 39 D HN 1.038 nan 8.370 nan 0.000 0.459 40 A N 0.872 123.754 122.820 0.103 0.000 2.556 40 A HA 0.451 4.771 4.320 -0.000 0.000 0.294 40 A C 0.323 177.952 177.584 0.076 0.000 1.091 40 A CA -0.676 51.439 52.037 0.130 0.000 0.704 40 A CB 1.367 20.481 19.000 0.189 0.000 1.300 40 A HN 0.382 nan 8.150 nan 0.000 0.406 41 K N 0.357 120.800 120.400 0.071 0.000 2.152 41 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 41 K C 0.703 177.328 176.600 0.041 0.000 1.048 41 K CA 2.019 58.333 56.287 0.046 0.000 0.933 41 K CB 0.102 32.629 32.500 0.043 0.000 0.721 41 K HN 0.702 nan 8.250 nan 0.000 0.447 42 E N -0.792 119.439 120.200 0.052 0.000 2.408 42 E HA 0.434 4.784 4.350 -0.000 0.000 0.275 42 E C -1.331 175.297 176.600 0.047 0.000 0.935 42 E CA -0.733 55.692 56.400 0.041 0.000 0.775 42 E CB 1.882 31.603 29.700 0.035 0.000 1.277 42 E HN -0.199 nan 8.360 nan 0.000 0.455 46 A N 2.112 124.848 122.820 -0.139 0.000 2.415 46 A HA 0.287 4.607 4.320 -0.000 0.000 0.248 46 A C 0.714 178.180 177.584 -0.196 0.000 1.299 46 A CA -0.092 51.779 52.037 -0.276 0.000 0.899 46 A CB 0.070 18.706 19.000 -0.606 0.000 0.997 46 A HN 0.324 nan 8.150 nan 0.000 0.506 47 S N -0.137 115.494 115.700 -0.116 0.000 2.573 47 S HA 0.327 4.797 4.470 -0.000 0.000 0.297 47 S C 1.568 176.120 174.600 -0.081 0.000 1.280 47 S CA 1.022 59.169 58.200 -0.088 0.000 1.061 47 S CB 0.290 63.456 63.200 -0.057 0.000 0.812 47 S HN 1.630 nan 8.310 nan 0.000 0.500 48 G N 1.903 110.658 108.800 -0.075 0.000 2.189 48 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 48 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 48 G C -0.010 174.845 174.900 -0.075 0.000 0.975 48 G CA 0.382 45.446 45.100 -0.059 0.000 0.644 48 G HN 0.575 nan 8.290 nan 0.000 0.537 49 L N 0.002 121.151 121.223 -0.123 0.000 2.334 49 L HA 0.725 5.065 4.340 -0.000 0.000 0.270 49 L C 0.396 177.149 176.870 -0.195 0.000 1.018 49 L CA -1.358 53.387 54.840 -0.158 0.000 0.811 49 L CB 2.026 43.961 42.059 -0.207 0.000 1.271 49 L HN -0.100 nan 8.230 nan 0.000 0.443 50 V N 2.415 122.218 119.914 -0.184 0.000 2.407 50 V HA 0.243 4.363 4.120 -0.000 0.000 0.278 50 V C -0.021 175.961 176.094 -0.187 0.000 1.037 50 V CA -0.535 61.671 62.300 -0.156 0.000 0.900 50 V CB 1.853 33.598 31.823 -0.131 0.000 0.983 50 V HN 0.390 nan 8.190 nan 0.000 0.459 51 V N 4.905 124.696 119.914 -0.205 0.000 2.318 51 V HA 0.373 4.493 4.120 -0.000 0.000 0.271 51 V C 0.396 176.501 176.094 0.017 0.000 1.030 51 V CA 0.011 62.198 62.300 -0.189 0.000 0.844 51 V CB 1.299 32.878 31.823 -0.407 0.000 1.015 51 V HN 0.879 nan 8.190 nan 0.000 0.460 52 S N 6.766 122.555 115.700 0.149 0.000 2.651 52 S HA 0.536 5.006 4.470 -0.000 0.000 0.291 52 S C -1.159 173.609 174.600 0.279 0.000 1.141 52 S CA -1.674 56.658 58.200 0.220 0.000 1.027 52 S CB 1.863 65.232 63.200 0.283 0.000 1.043 52 S HN 0.532 nan 8.310 nan 0.000 0.530 53 P HA 0.101 nan 4.420 nan 0.000 0.216 53 P C 0.876 178.266 177.300 0.148 0.000 1.150 53 P CA 1.634 64.862 63.100 0.213 0.000 0.843 53 P CB -0.511 31.263 31.700 0.123 0.000 0.787 57 D N 3.833 124.240 120.400 0.011 0.000 2.374 57 D HA 0.502 5.142 4.640 -0.000 0.000 0.240 57 D C 1.014 177.320 176.300 0.010 0.000 1.229 57 D CA 0.394 54.414 54.000 0.033 0.000 0.895 57 D CB 1.822 42.651 40.800 0.049 0.000 1.046 57 D HN 0.684 nan 8.370 nan 0.000 0.498 58 A N 3.813 126.645 122.820 0.020 0.000 2.252 58 A HA -0.032 4.288 4.320 -0.000 0.000 0.207 58 A C 0.662 178.209 177.584 -0.061 0.000 1.194 58 A CA 0.347 52.333 52.037 -0.085 0.000 0.809 58 A CB -0.424 18.572 19.000 -0.007 0.000 0.814 58 A HN 0.738 nan 8.150 nan 0.000 0.482 59 H N -0.436 118.605 119.070 -0.048 0.000 2.596 59 H HA 0.287 4.843 4.556 -0.000 0.000 0.240 59 H C -1.174 174.138 175.328 -0.026 0.000 1.406 59 H CA -0.180 55.846 56.048 -0.037 0.000 1.504 59 H CB 0.377 30.186 29.762 0.078 0.000 1.688 59 H HN 0.139 nan 8.280 nan 0.000 0.546 60 T N 2.599 117.166 114.554 0.022 0.000 2.807 60 T HA 0.260 4.610 4.350 -0.000 0.000 0.279 60 T C -0.594 174.061 174.700 -0.074 0.000 0.993 60 T CA -0.756 61.381 62.100 0.061 0.000 0.970 60 T CB 1.179 70.084 68.868 0.062 0.000 0.950 60 T HN 0.450 nan 8.240 nan 0.000 0.441 61 H N 2.569 121.753 119.070 0.191 0.000 2.476 61 H HA 0.560 5.116 4.556 -0.000 0.000 0.328 61 H C -0.193 175.178 175.328 0.073 0.000 1.073 61 H CA -0.351 55.771 56.048 0.122 0.000 1.229 61 H CB 1.574 31.421 29.762 0.143 0.000 1.432 61 H HN 0.462 nan 8.280 nan 0.000 0.477 73 Y N 0.137 120.456 120.300 0.033 0.000 2.145 73 Y HA -0.053 4.497 4.550 -0.000 0.000 0.286 73 Y C 2.915 178.807 175.900 -0.014 0.000 1.145 73 Y CA 2.257 60.370 58.100 0.022 0.000 1.148 73 Y CB 0.015 38.494 38.460 0.032 0.000 0.981 73 Y HN 0.676 nan 8.280 nan 0.000 0.507 74 E N -0.708 119.572 120.200 0.133 0.000 2.038 74 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 74 E C 2.245 178.822 176.600 -0.037 0.000 1.000 74 E CA 2.229 58.643 56.400 0.024 0.000 0.803 74 E CB -0.402 29.297 29.700 -0.001 0.000 0.750 74 E HN 0.581 nan 8.360 nan 0.000 0.448 75 T N -1.704 112.834 114.554 -0.027 0.000 2.851 75 T HA -0.012 4.337 4.350 -0.000 0.000 0.262 75 T C 2.112 176.815 174.700 0.005 0.000 1.043 75 T CA 0.999 63.075 62.100 -0.041 0.000 1.140 75 T CB -0.611 68.246 68.868 -0.018 0.000 0.872 75 T HN 0.190 nan 8.240 nan 0.000 0.446 76 G N 0.835 109.661 108.800 0.043 0.000 2.459 76 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 76 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 76 G C 1.744 176.665 174.900 0.035 0.000 1.183 76 G CA 1.496 46.638 45.100 0.070 0.000 0.776 76 G HN 0.537 nan 8.290 nan 0.000 0.552 77 T N -0.242 114.333 114.554 0.036 0.000 2.803 77 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 77 T C 2.464 177.164 174.700 -0.001 0.000 1.052 77 T CA 1.769 63.889 62.100 0.032 0.000 1.136 77 T CB -0.146 68.755 68.868 0.054 0.000 0.864 77 T HN 0.290 nan 8.240 nan 0.000 0.467 78 R N 0.312 120.765 120.500 -0.078 0.000 2.075 78 R HA 0.162 4.502 4.340 -0.000 0.000 0.232 78 R C 2.534 178.806 176.300 -0.047 0.000 1.126 78 R CA 1.498 57.463 56.100 -0.225 0.000 0.963 78 R CB -0.655 29.377 30.300 -0.448 0.000 0.858 78 R HN 0.409 nan 8.270 nan 0.000 0.435 79 A N 0.116 122.911 122.820 -0.042 0.000 1.930 79 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 79 A C 2.293 179.859 177.584 -0.030 0.000 1.175 79 A CA 1.478 53.485 52.037 -0.051 0.000 0.627 79 A CB -0.862 18.144 19.000 0.010 0.000 0.815 79 A HN 0.463 nan 8.150 nan 0.000 0.443 80 A N 0.186 123.005 122.820 -0.003 0.000 1.865 80 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 80 A C 2.554 180.135 177.584 -0.005 0.000 1.191 80 A CA 2.427 54.463 52.037 -0.002 0.000 0.623 80 A CB -1.229 17.778 19.000 0.012 0.000 0.826 80 A HN 1.094 nan 8.150 nan 0.000 0.444 81 A N -0.092 122.753 122.820 0.041 0.000 1.865 81 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 81 A C 2.097 179.596 177.584 -0.142 0.000 1.191 81 A CA 2.576 54.643 52.037 0.050 0.000 0.623 81 A CB -0.556 18.584 19.000 0.233 0.000 0.826 81 A HN 0.539 nan 8.150 nan 0.000 0.444 82 K N -0.233 120.003 120.400 -0.273 0.000 2.113 82 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 82 K C 1.563 177.868 176.600 -0.493 0.000 1.047 82 K CA 1.729 57.500 56.287 -0.859 0.000 0.928 82 K CB -0.669 31.545 32.500 -0.477 0.000 0.716 82 K HN 0.358 nan 8.250 nan 0.000 0.446 83 G N -1.400 107.275 108.800 -0.209 0.000 3.088 83 G HA2 0.200 4.160 3.960 -0.000 0.000 0.212 83 G HA3 0.200 4.160 3.960 -0.000 0.000 0.212 83 G C 0.734 175.615 174.900 -0.032 0.000 1.173 83 G CA 0.155 45.202 45.100 -0.088 0.000 0.779 83 G HN 0.573 nan 8.290 nan 0.000 0.540 84 G N -0.088 108.684 108.800 -0.046 0.000 2.136 84 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 84 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 84 G C 0.203 175.122 174.900 0.032 0.000 0.989 84 G CA 0.063 45.175 45.100 0.020 0.000 0.682 84 G HN 0.477 nan 8.290 nan 0.000 0.522 85 I N 1.797 122.375 120.570 0.013 0.000 2.312 85 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 85 I C 1.640 177.761 176.117 0.007 0.000 1.008 85 I CA 0.135 61.444 61.300 0.015 0.000 1.226 85 I CB 1.443 39.452 38.000 0.015 0.000 1.371 85 I HN 0.219 nan 8.210 nan 0.000 0.468 86 T N -0.114 114.438 114.554 -0.002 0.000 3.014 86 T HA 0.172 4.522 4.350 -0.000 0.000 0.250 86 T C 0.782 175.463 174.700 -0.031 0.000 1.060 86 T CA 0.217 62.304 62.100 -0.022 0.000 1.040 86 T CB 0.296 69.137 68.868 -0.045 0.000 0.971 86 T HN 0.517 nan 8.240 nan 0.000 0.497 93 L N 0.560 121.882 121.223 0.164 0.000 2.567 93 L HA 0.347 4.687 4.340 -0.000 0.000 0.238 93 L C 0.441 177.429 176.870 0.198 0.000 1.168 93 L CA -0.027 54.918 54.840 0.175 0.000 0.817 93 L CB -0.090 42.100 42.059 0.219 0.000 1.409 93 L HN 0.050 nan 8.230 nan 0.000 0.502 94 N N -1.334 117.439 118.700 0.123 0.000 2.850 94 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 94 N C -0.924 174.630 175.510 0.072 0.000 1.060 94 N CA 0.865 53.967 53.050 0.086 0.000 0.825 94 N CB -1.050 37.491 38.487 0.090 0.000 1.132 94 N HN 0.584 nan 8.380 nan 0.000 0.564 95 Q N -0.461 119.378 119.800 0.065 0.000 2.413 95 Q HA 0.498 4.838 4.340 -0.000 0.000 0.276 95 Q C 0.961 176.976 176.000 0.025 0.000 1.099 95 Q CA -0.967 54.860 55.803 0.039 0.000 0.814 95 Q CB 1.873 30.639 28.738 0.047 0.000 1.379 95 Q HN 0.031 nan 8.270 nan 0.000 0.436 96 L N 1.247 122.478 121.223 0.013 0.000 1.988 96 L HA -0.143 4.197 4.340 -0.000 0.000 0.240 96 L C -1.036 175.844 176.870 0.016 0.000 1.096 96 L CA 1.289 56.135 54.840 0.010 0.000 0.827 96 L CB -1.424 40.641 42.059 0.010 0.000 0.916 96 L HN 0.515 nan 8.230 nan 0.000 0.440 97 P HA 0.221 nan 4.420 nan 0.000 0.293 97 P C -1.051 176.260 177.300 0.019 0.000 1.300 97 P CA -0.175 62.934 63.100 0.014 0.000 0.792 97 P CB 1.295 32.994 31.700 -0.003 0.000 0.925 98 A N 3.538 126.384 122.820 0.043 0.000 2.488 98 A HA 0.236 4.556 4.320 -0.000 0.000 0.249 98 A C 0.658 178.250 177.584 0.013 0.000 1.083 98 A CA 0.109 52.175 52.037 0.049 0.000 0.768 98 A CB -0.532 18.524 19.000 0.093 0.000 1.017 98 A HN 0.525 nan 8.150 nan 0.000 0.496 99 T N 2.883 117.426 114.554 -0.018 0.000 3.162 99 T HA 0.304 4.654 4.350 -0.000 0.000 0.264 99 T C 1.171 175.829 174.700 -0.070 0.000 0.959 99 T CA 0.581 62.634 62.100 -0.079 0.000 1.118 99 T CB -0.613 68.187 68.868 -0.113 0.000 0.979 99 T HN 1.143 nan 8.240 nan 0.000 0.679 100 V N -0.701 119.185 119.914 -0.047 0.000 3.502 100 V HA 0.388 4.508 4.120 -0.000 0.000 0.288 100 V C -0.097 175.988 176.094 -0.016 0.000 1.461 100 V CA -0.344 61.940 62.300 -0.028 0.000 1.029 100 V CB -0.025 31.776 31.823 -0.036 0.000 0.843 100 V HN 0.697 nan 8.190 nan 0.000 0.438 101 D N -1.577 118.794 120.400 -0.048 0.000 2.725 101 D HA 0.206 4.846 4.640 -0.000 0.000 0.292 101 D C 0.827 177.068 176.300 -0.098 0.000 1.288 101 D CA -0.375 53.591 54.000 -0.056 0.000 0.784 101 D CB 1.113 41.896 40.800 -0.029 0.000 1.308 101 D HN -0.136 nan 8.370 nan 0.000 0.429 102 R N 0.065 120.509 120.500 -0.094 0.000 2.094 102 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 102 R C 1.955 178.186 176.300 -0.115 0.000 1.137 102 R CA 2.376 58.416 56.100 -0.100 0.000 0.943 102 R CB -0.811 29.453 30.300 -0.060 0.000 0.850 102 R HN 0.545 nan 8.270 nan 0.000 0.433 103 A N 0.714 123.490 122.820 -0.074 0.000 1.869 103 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 103 A C 2.281 179.806 177.584 -0.099 0.000 1.203 103 A CA 2.762 54.761 52.037 -0.065 0.000 0.638 103 A CB -1.089 17.892 19.000 -0.031 0.000 0.831 103 A HN 0.701 nan 8.150 nan 0.000 0.450 104 S N -0.392 115.251 115.700 -0.096 0.000 2.368 104 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 104 S C 1.979 176.449 174.600 -0.217 0.000 1.030 104 S CA 1.389 59.522 58.200 -0.111 0.000 0.999 104 S CB -0.664 62.497 63.200 -0.064 0.000 0.844 104 S HN 0.543 nan 8.310 nan 0.000 0.459 105 I N 1.721 122.098 120.570 -0.321 0.000 2.353 105 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 105 I C 2.480 178.031 176.117 -0.943 0.000 1.119 105 I CA 1.389 62.316 61.300 -0.621 0.000 1.417 105 I CB -0.167 37.438 38.000 -0.659 0.000 1.078 105 I HN 0.336 nan 8.210 nan 0.000 0.421 106 E N 0.540 120.390 120.200 -0.584 0.000 2.153 106 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 106 E C 2.135 178.611 176.600 -0.207 0.000 0.988 106 E CA 0.853 57.037 56.400 -0.359 0.000 0.811 106 E CB -0.160 29.488 29.700 -0.088 0.000 0.746 106 E HN 0.434 nan 8.360 nan 0.000 0.466 107 L N 1.710 122.823 121.223 -0.183 0.000 2.093 107 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 107 L C 2.126 178.945 176.870 -0.085 0.000 1.085 107 L CA 1.825 56.611 54.840 -0.090 0.000 0.755 107 L CB -0.408 41.610 42.059 -0.068 0.000 0.904 107 L HN 0.002 nan 8.230 nan 0.000 0.435 108 K N -0.858 119.431 120.400 -0.185 0.000 2.057 108 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 108 K C 2.071 178.647 176.600 -0.041 0.000 1.050 108 K CA 1.312 57.534 56.287 -0.109 0.000 0.935 108 K CB -0.178 32.208 32.500 -0.190 0.000 0.715 108 K HN 0.142 nan 8.250 nan 0.000 0.439 109 F N 2.109 121.915 119.950 -0.240 0.000 2.069 109 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 109 F C 1.934 177.688 175.800 -0.076 0.000 1.113 109 F CA 1.505 59.300 58.000 -0.341 0.000 1.214 109 F CB -1.156 37.607 39.000 -0.395 0.000 0.978 109 F HN 0.142 nan 8.300 nan 0.000 0.474 110 D N -0.072 120.418 120.400 0.150 0.000 2.116 110 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 110 D C 2.258 178.605 176.300 0.078 0.000 0.998 110 D CA 1.722 55.778 54.000 0.093 0.000 0.836 110 D CB -0.432 40.402 40.800 0.056 0.000 0.951 110 D HN 0.212 nan 8.370 nan 0.000 0.449 111 A N 0.121 122.987 122.820 0.078 0.000 2.015 111 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 111 A C 2.118 179.754 177.584 0.087 0.000 1.163 111 A CA 1.707 53.795 52.037 0.084 0.000 0.646 111 A CB -0.426 18.636 19.000 0.102 0.000 0.806 111 A HN 0.246 nan 8.150 nan 0.000 0.448 112 A N -1.048 121.812 122.820 0.066 0.000 2.178 112 A HA 0.252 4.572 4.320 -0.000 0.000 0.211 112 A C 0.922 178.473 177.584 -0.055 0.000 1.157 112 A CA 0.099 52.078 52.037 -0.097 0.000 0.780 112 A CB -0.146 18.619 19.000 -0.392 0.000 0.828 112 A HN 0.216 nan 8.150 nan 0.000 0.476 113 K N 0.516 120.940 120.400 0.039 0.000 2.401 113 K HA 0.191 4.511 4.320 -0.000 0.000 0.267 113 K C 1.206 177.793 176.600 -0.022 0.000 1.140 113 K CA 1.099 57.398 56.287 0.020 0.000 1.199 113 K CB -0.822 31.699 32.500 0.035 0.000 0.822 113 K HN 0.879 nan 8.250 nan 0.000 0.488 114 G N 2.949 111.716 108.800 -0.056 0.000 2.176 114 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 114 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 114 G C 0.591 175.455 174.900 -0.061 0.000 0.979 114 G CA 0.498 45.565 45.100 -0.055 0.000 0.641 114 G HN 0.532 nan 8.290 nan 0.000 0.530 115 K N -0.248 120.101 120.400 -0.084 0.000 2.358 115 K HA 0.460 4.780 4.320 -0.000 0.000 0.197 115 K C 0.968 177.530 176.600 -0.063 0.000 1.025 115 K CA 0.003 56.261 56.287 -0.047 0.000 1.104 115 K CB 0.378 32.891 32.500 0.021 0.000 0.855 115 K HN 0.438 nan 8.250 nan 0.000 0.531 116 L N 1.465 122.595 121.223 -0.156 0.000 2.325 116 L HA 0.110 4.450 4.340 -0.000 0.000 0.284 116 L C 0.665 177.475 176.870 -0.100 0.000 1.089 116 L CA -0.015 54.728 54.840 -0.163 0.000 0.836 116 L CB 1.081 42.926 42.059 -0.356 0.000 1.184 116 L HN 0.123 nan 8.230 nan 0.000 0.444 117 T N 3.597 118.124 114.554 -0.045 0.000 3.054 117 T HA 0.176 4.526 4.350 -0.000 0.000 0.259 117 T C 0.595 175.292 174.700 -0.006 0.000 1.092 117 T CA 0.531 62.625 62.100 -0.009 0.000 1.121 117 T CB -0.021 68.858 68.868 0.019 0.000 0.912 117 T HN 0.552 nan 8.240 nan 0.000 0.489 118 I N -2.187 118.365 120.570 -0.030 0.000 3.206 118 I HA 0.675 4.845 4.170 -0.000 0.000 0.313 118 I C -1.359 174.703 176.117 -0.091 0.000 1.103 118 I CA -1.385 59.892 61.300 -0.038 0.000 0.985 118 I CB 1.584 39.577 38.000 -0.011 0.000 1.240 118 I HN -0.336 nan 8.210 nan 0.000 0.464 119 D N 1.677 122.026 120.400 -0.086 0.000 2.329 119 D HA 0.663 5.303 4.640 -0.000 0.000 0.246 119 D C -0.604 175.641 176.300 -0.092 0.000 1.111 119 D CA 0.095 54.025 54.000 -0.115 0.000 0.941 119 D CB 1.757 42.504 40.800 -0.088 0.000 1.169 119 D HN 0.835 nan 8.370 nan 0.000 0.441 120 A N 0.544 123.304 122.820 -0.101 0.000 2.414 120 A HA 0.667 4.987 4.320 -0.000 0.000 0.286 120 A C -0.522 177.115 177.584 0.088 0.000 1.073 120 A CA -0.646 51.392 52.037 0.001 0.000 0.727 120 A CB 1.156 20.182 19.000 0.042 0.000 1.215 120 A HN 0.527 nan 8.150 nan 0.000 0.430 121 A N 2.058 124.900 122.820 0.037 0.000 2.271 121 A HA 0.757 5.077 4.320 -0.000 0.000 0.288 121 A C -0.138 177.460 177.584 0.023 0.000 1.094 121 A CA -0.395 51.652 52.037 0.017 0.000 0.828 121 A CB 0.537 19.505 19.000 -0.054 0.000 1.091 121 A HN 0.769 nan 8.150 nan 0.000 0.493 122 Q N -0.130 119.665 119.800 -0.009 0.000 2.387 122 Q HA 0.638 4.978 4.340 -0.000 0.000 0.273 122 Q C -1.429 174.462 176.000 -0.182 0.000 1.089 122 Q CA -0.422 55.354 55.803 -0.045 0.000 0.824 122 Q CB 2.165 30.916 28.738 0.022 0.000 1.367 122 Q HN 0.649 nan 8.270 nan 0.000 0.443 123 L N 0.283 121.369 121.223 -0.228 0.000 2.362 123 L HA 0.696 5.036 4.340 -0.000 0.000 0.271 123 L C 0.464 177.100 176.870 -0.390 0.000 1.002 123 L CA -0.931 53.711 54.840 -0.330 0.000 0.818 123 L CB 2.153 44.030 42.059 -0.303 0.000 1.298 123 L HN 0.685 nan 8.230 nan 0.000 0.420 124 G N 0.644 109.021 108.800 -0.704 0.000 2.502 124 G HA2 0.578 4.538 3.960 -0.000 0.000 0.305 124 G HA3 0.578 4.538 3.960 -0.000 0.000 0.305 124 G C -0.424 174.295 174.900 -0.301 0.000 1.190 124 G CA -0.448 44.229 45.100 -0.704 0.000 0.933 124 G HN 0.693 nan 8.290 nan 0.000 0.503 125 G N -0.927 107.845 108.800 -0.047 0.000 2.356 125 G HA2 0.506 4.466 3.960 -0.000 0.000 0.322 125 G HA3 0.506 4.466 3.960 -0.000 0.000 0.322 125 G C -0.999 174.023 174.900 0.204 0.000 1.125 125 G CA -0.463 44.689 45.100 0.086 0.000 0.885 125 G HN 0.680 nan 8.290 nan 0.000 0.467 126 L N 4.355 125.699 121.223 0.202 0.000 2.264 126 L HA 0.686 5.026 4.340 -0.000 0.000 0.287 126 L C 0.034 176.930 176.870 0.044 0.000 1.039 126 L CA -0.886 54.023 54.840 0.115 0.000 0.829 126 L CB 0.909 43.029 42.059 0.102 0.000 1.211 126 L HN 0.478 nan 8.230 nan 0.000 0.427 127 V N 1.835 121.696 119.914 -0.087 0.000 3.126 127 V HA 0.629 4.749 4.120 -0.000 0.000 0.314 127 V C 1.071 177.080 176.094 -0.141 0.000 1.138 127 V CA -0.003 62.216 62.300 -0.134 0.000 1.034 127 V CB 1.168 32.793 31.823 -0.331 0.000 1.075 127 V HN 0.796 nan 8.190 nan 0.000 0.442 128 S N 0.544 116.245 115.700 0.002 0.000 2.440 128 S HA -0.237 4.233 4.470 -0.000 0.000 0.240 128 S C 1.290 175.976 174.600 0.144 0.000 1.014 128 S CA 2.119 60.383 58.200 0.108 0.000 0.980 128 S CB -1.009 62.311 63.200 0.199 0.000 0.775 128 S HN 1.454 nan 8.310 nan 0.000 0.499 129 Y N 0.939 121.276 120.300 0.061 0.000 2.453 129 Y HA 0.481 5.031 4.550 -0.000 0.000 0.247 129 Y C 1.051 176.977 175.900 0.043 0.000 1.124 129 Y CA -0.351 57.781 58.100 0.052 0.000 1.243 129 Y CB -0.489 38.000 38.460 0.047 0.000 1.213 129 Y HN 0.367 nan 8.280 nan 0.000 0.523 130 N N 1.333 119.901 118.700 -0.221 0.000 2.273 130 N HA 0.092 4.832 4.740 -0.000 0.000 0.231 130 N C 0.694 176.162 175.510 -0.071 0.000 1.134 130 N CA -0.075 52.909 53.050 -0.109 0.000 0.856 130 N CB -0.647 37.724 38.487 -0.194 0.000 1.068 130 N HN 0.527 nan 8.380 nan 0.000 0.510 131 I N 0.083 120.615 120.570 -0.064 0.000 2.530 131 I HA -0.173 3.997 4.170 -0.000 0.000 0.257 131 I C 0.459 176.543 176.117 -0.056 0.000 1.179 131 I CA 1.128 62.372 61.300 -0.092 0.000 1.440 131 I CB -0.038 37.901 38.000 -0.102 0.000 1.087 131 I HN 0.002 nan 8.210 nan 0.000 0.440 132 D N 0.234 120.637 120.400 0.006 0.000 2.369 132 D HA 0.054 4.694 4.640 -0.000 0.000 0.211 132 D C 1.573 177.955 176.300 0.136 0.000 1.077 132 D CA 0.301 54.332 54.000 0.052 0.000 0.842 132 D CB 0.373 41.207 40.800 0.057 0.000 0.947 132 D HN 0.162 nan 8.370 nan 0.000 0.509 133 R N -0.462 120.085 120.500 0.078 0.000 2.476 133 R HA 0.317 4.657 4.340 -0.000 0.000 0.276 133 R C 1.989 178.246 176.300 -0.071 0.000 0.941 133 R CA -0.065 56.047 56.100 0.022 0.000 1.088 133 R CB 0.229 30.528 30.300 -0.002 0.000 1.216 133 R HN 0.028 nan 8.270 nan 0.000 0.533 134 L N 1.312 122.520 121.223 -0.025 0.000 2.051 134 L HA -0.317 4.023 4.340 -0.000 0.000 0.214 134 L C 2.408 179.267 176.870 -0.018 0.000 1.076 134 L CA 1.920 56.701 54.840 -0.097 0.000 0.758 134 L CB -0.775 41.074 42.059 -0.350 0.000 0.890 134 L HN 0.488 nan 8.230 nan 0.000 0.433 135 H N -0.035 119.020 119.070 -0.026 0.000 2.489 135 H HA -0.148 4.408 4.556 -0.000 0.000 0.295 135 H C 1.591 176.957 175.328 0.064 0.000 1.082 135 H CA 1.454 57.510 56.048 0.014 0.000 1.295 135 H CB -0.334 29.422 29.762 -0.010 0.000 1.380 135 H HN 0.526 nan 8.280 nan 0.000 0.548 136 E N 0.915 120.738 120.200 -0.629 0.000 2.028 136 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 136 E C 2.578 179.124 176.600 -0.091 0.000 0.988 136 E CA 0.952 57.129 56.400 -0.372 0.000 0.799 136 E CB 0.084 29.584 29.700 -0.333 0.000 0.755 136 E HN 0.398 nan 8.360 nan 0.000 0.447 137 L N 0.980 122.201 121.223 -0.003 0.000 2.275 137 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 137 L C 2.169 179.075 176.870 0.060 0.000 1.119 137 L CA 0.821 55.664 54.840 0.006 0.000 0.790 137 L CB -0.253 41.768 42.059 -0.063 0.000 0.919 137 L HN 0.159 nan 8.230 nan 0.000 0.443 138 D N 0.232 120.741 120.400 0.181 0.000 2.117 138 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 138 D C 1.999 178.356 176.300 0.094 0.000 0.982 138 D CA 1.243 55.342 54.000 0.166 0.000 0.828 138 D CB 0.223 41.132 40.800 0.181 0.000 0.967 138 D HN 0.277 nan 8.370 nan 0.000 0.464 139 E N -0.328 119.931 120.200 0.098 0.000 2.051 139 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 139 E C 2.356 179.057 176.600 0.168 0.000 0.991 139 E CA 1.040 57.519 56.400 0.132 0.000 0.799 139 E CB -0.019 29.741 29.700 0.100 0.000 0.748 139 E HN 0.139 nan 8.360 nan 0.000 0.449 140 V N -0.152 119.820 119.914 0.096 0.000 2.380 140 V HA -0.199 3.921 4.120 -0.000 0.000 0.251 140 V C 1.638 177.770 176.094 0.065 0.000 1.063 140 V CA 1.814 64.181 62.300 0.112 0.000 1.055 140 V CB -0.522 31.335 31.823 0.057 0.000 0.657 140 V HN 0.652 nan 8.190 nan 0.000 0.455 141 G N -1.450 107.302 108.800 -0.081 0.000 2.148 141 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.120 141 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.120 141 G C -0.056 174.738 174.900 -0.176 0.000 1.034 141 G CA -0.110 44.804 45.100 -0.311 0.000 0.710 141 G HN 0.303 nan 8.290 nan 0.000 0.495 142 V N -0.076 119.759 119.914 -0.133 0.000 3.139 142 V HA 0.271 4.391 4.120 -0.000 0.000 0.307 142 V C 1.673 177.686 176.094 -0.135 0.000 1.095 142 V CA 0.796 62.987 62.300 -0.182 0.000 1.160 142 V CB 1.786 33.391 31.823 -0.364 0.000 1.003 142 V HN 0.267 nan 8.190 nan 0.000 0.489 143 V N 1.900 121.734 119.914 -0.134 0.000 3.578 143 V HA 0.583 4.703 4.120 -0.000 0.000 0.290 143 V C 0.580 176.716 176.094 0.069 0.000 1.376 143 V CA 1.200 63.487 62.300 -0.022 0.000 1.083 143 V CB 0.022 31.833 31.823 -0.020 0.000 0.911 143 V HN 1.137 nan 8.190 nan 0.000 0.433 144 G N -0.995 107.779 108.800 -0.042 0.000 2.316 144 G HA2 0.391 4.351 3.960 -0.000 0.000 0.296 144 G HA3 0.391 4.351 3.960 -0.000 0.000 0.296 144 G C -1.679 173.179 174.900 -0.070 0.000 1.399 144 G CA -0.576 44.591 45.100 0.112 0.000 0.833 144 G HN -0.065 nan 8.290 nan 0.000 0.565 148 F N 1.522 121.514 119.950 0.071 0.000 2.518 148 F HA 0.719 5.246 4.527 -0.000 0.000 0.323 148 F C 0.455 176.260 175.800 0.007 0.000 1.129 148 F CA -0.660 57.363 58.000 0.039 0.000 0.920 148 F CB 1.852 40.845 39.000 -0.012 0.000 1.160 148 F HN 0.677 nan 8.300 nan 0.000 0.440 163 D N 1.014 121.474 120.400 0.101 0.000 2.467 163 D HA 0.627 5.267 4.640 -0.000 0.000 0.245 163 D C -0.405 175.986 176.300 0.152 0.000 1.038 163 D CA -0.653 53.440 54.000 0.155 0.000 1.038 163 D CB 2.039 42.911 40.800 0.119 0.000 1.278 163 D HN 0.282 nan 8.370 nan 0.000 0.564 164 V N -1.571 118.442 119.914 0.166 0.000 2.864 164 V HA 0.618 4.738 4.120 -0.000 0.000 0.314 164 V C -0.399 175.795 176.094 0.167 0.000 1.073 164 V CA -1.085 61.312 62.300 0.162 0.000 0.956 164 V CB 1.514 33.443 31.823 0.177 0.000 1.023 164 V HN 0.662 nan 8.190 nan 0.000 0.435 165 N N 0.735 119.546 118.700 0.185 0.000 2.448 165 N HA 0.307 5.047 4.740 -0.000 0.000 0.274 165 N C 0.395 176.053 175.510 0.246 0.000 1.239 165 N CA -0.380 52.788 53.050 0.196 0.000 0.982 165 N CB 0.152 38.764 38.487 0.208 0.000 1.199 165 N HN 0.602 nan 8.380 nan 0.000 0.576 166 D N -1.027 119.521 120.400 0.247 0.000 2.158 166 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 166 D C 1.279 177.809 176.300 0.383 0.000 0.995 166 D CA 1.050 55.229 54.000 0.299 0.000 0.846 166 D CB -0.240 40.704 40.800 0.240 0.000 0.941 166 D HN 0.650 nan 8.370 nan 0.000 0.456 167 W N 1.420 122.833 121.300 0.189 0.000 2.379 167 W HA -0.177 4.483 4.660 -0.000 0.000 0.307 167 W C 1.794 178.437 176.519 0.207 0.000 1.200 167 W CA 0.948 58.407 57.345 0.190 0.000 1.297 167 W CB -0.023 29.512 29.460 0.125 0.000 1.140 167 W HN 0.026 nan 8.180 nan 0.000 0.507 168 Q N -0.435 119.347 119.800 -0.030 0.000 2.119 168 Q HA -0.220 4.120 4.340 -0.000 0.000 0.201 168 Q C 2.139 178.075 176.000 -0.108 0.000 0.972 168 Q CA 1.955 57.656 55.803 -0.171 0.000 0.847 168 Q CB -0.713 28.054 28.738 0.048 0.000 0.903 168 Q HN 0.272 nan 8.270 nan 0.000 0.433 169 F N 0.522 120.436 119.950 -0.060 0.000 2.113 169 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 169 F C 1.855 177.600 175.800 -0.091 0.000 1.103 169 F CA 1.065 59.039 58.000 -0.044 0.000 1.248 169 F CB -0.352 38.672 39.000 0.039 0.000 0.999 169 F HN 0.037 nan 8.300 nan 0.000 0.475 170 F N 1.470 121.266 119.950 -0.257 0.000 2.102 170 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 170 F C 2.522 178.010 175.800 -0.519 0.000 1.105 170 F CA 2.381 60.152 58.000 -0.382 0.000 1.239 170 F CB -0.730 38.176 39.000 -0.157 0.000 0.991 170 F HN 0.009 nan 8.300 nan 0.000 0.474 171 K N -0.283 119.678 120.400 -0.731 0.000 2.148 171 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 171 K C 2.293 178.533 176.600 -0.601 0.000 1.050 171 K CA 1.307 57.116 56.287 -0.798 0.000 0.942 171 K CB -0.693 31.216 32.500 -0.984 0.000 0.724 171 K HN 0.370 nan 8.250 nan 0.000 0.446 172 G N 0.225 108.712 108.800 -0.520 0.000 2.394 172 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 172 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 172 G C 1.565 176.162 174.900 -0.504 0.000 1.165 172 G CA 0.658 45.501 45.100 -0.429 0.000 0.784 172 G HN 0.397 nan 8.290 nan 0.000 0.535 173 A N 0.302 122.723 122.820 -0.665 0.000 1.902 173 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 173 A C 2.259 179.513 177.584 -0.549 0.000 1.181 173 A CA 2.037 53.676 52.037 -0.664 0.000 0.623 173 A CB -0.552 17.867 19.000 -0.968 0.000 0.818 173 A HN 0.436 nan 8.150 nan 0.000 0.443 174 Q N -0.631 118.772 119.800 -0.662 0.000 2.096 174 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 174 Q C 2.066 177.837 176.000 -0.383 0.000 0.982 174 Q CA 2.112 57.579 55.803 -0.559 0.000 0.850 174 Q CB -0.099 28.216 28.738 -0.705 0.000 0.901 174 Q HN 0.607 nan 8.270 nan 0.000 0.422 175 K N -0.043 120.130 120.400 -0.379 0.000 2.026 175 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 175 K C 1.964 178.399 176.600 -0.276 0.000 1.048 175 K CA 1.086 57.197 56.287 -0.292 0.000 0.929 175 K CB -0.062 32.261 32.500 -0.295 0.000 0.713 175 K HN 0.193 nan 8.250 nan 0.000 0.439 176 L N -0.700 120.323 121.223 -0.333 0.000 2.083 176 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 176 L C 2.419 179.173 176.870 -0.194 0.000 1.083 176 L CA 1.400 56.062 54.840 -0.296 0.000 0.752 176 L CB -0.844 41.023 42.059 -0.321 0.000 0.899 176 L HN 0.396 nan 8.230 nan 0.000 0.433 177 G N -0.239 108.435 108.800 -0.211 0.000 2.442 177 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 177 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 177 G C 1.438 176.263 174.900 -0.126 0.000 1.141 177 G CA 0.596 45.600 45.100 -0.159 0.000 0.763 177 G HN 0.426 nan 8.290 nan 0.000 0.554 178 E N -0.107 120.008 120.200 -0.141 0.000 2.150 178 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 178 E C 2.327 178.881 176.600 -0.077 0.000 0.985 178 E CA 0.306 56.643 56.400 -0.105 0.000 0.814 178 E CB -0.121 29.511 29.700 -0.114 0.000 0.752 178 E HN 0.391 nan 8.360 nan 0.000 0.466 179 L N -0.299 120.875 121.223 -0.083 0.000 2.554 179 L HA 0.106 4.446 4.340 -0.000 0.000 0.226 179 L C 1.232 178.092 176.870 -0.018 0.000 1.137 179 L CA 0.359 55.174 54.840 -0.042 0.000 0.863 179 L CB -0.090 41.942 42.059 -0.044 0.000 0.985 179 L HN 0.266 nan 8.230 nan 0.000 0.451 180 G N 0.042 108.822 108.800 -0.033 0.000 2.160 180 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 180 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 180 G C 0.051 174.955 174.900 0.007 0.000 1.022 180 G CA -0.225 44.866 45.100 -0.016 0.000 0.741 180 G HN 0.350 nan 8.290 nan 0.000 0.508 181 Q N 0.030 119.835 119.800 0.008 0.000 2.309 181 Q HA 0.503 4.843 4.340 -0.000 0.000 0.264 181 Q C -2.462 173.571 176.000 0.055 0.000 1.008 181 Q CA -1.696 54.151 55.803 0.074 0.000 0.853 181 Q CB 3.131 31.970 28.738 0.167 0.000 1.314 181 Q HN 0.349 nan 8.270 nan 0.000 0.448 182 P HA 0.235 nan 4.420 nan 0.000 0.284 182 P C -0.761 176.629 177.300 0.150 0.000 1.258 182 P CA -0.491 62.660 63.100 0.086 0.000 0.824 182 P CB 1.514 33.252 31.700 0.064 0.000 1.038 183 V N 3.730 123.716 119.914 0.120 0.000 2.483 183 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 183 V C -0.321 175.892 176.094 0.198 0.000 1.035 183 V CA -0.930 61.467 62.300 0.162 0.000 0.896 183 V CB 0.776 32.673 31.823 0.123 0.000 0.986 183 V HN 0.297 nan 8.190 nan 0.000 0.447 184 L N 7.131 128.464 121.223 0.184 0.000 2.307 184 L HA 0.687 5.027 4.340 -0.000 0.000 0.284 184 L C -0.773 176.119 176.870 0.037 0.000 1.023 184 L CA -0.747 54.184 54.840 0.151 0.000 0.810 184 L CB 1.640 43.766 42.059 0.112 0.000 1.231 184 L HN 0.341 nan 8.230 nan 0.000 0.423 185 V N 1.142 121.041 119.914 -0.026 0.000 2.656 185 V HA 0.256 4.376 4.120 -0.000 0.000 0.307 185 V C -0.550 175.425 176.094 -0.199 0.000 1.051 185 V CA -0.747 61.476 62.300 -0.128 0.000 0.893 185 V CB 2.082 33.831 31.823 -0.123 0.000 0.999 185 V HN 0.739 nan 8.190 nan 0.000 0.426 186 H N 3.376 122.220 119.070 -0.376 0.000 2.668 186 H HA 0.370 4.926 4.556 -0.000 0.000 0.303 186 H C -0.678 174.607 175.328 -0.071 0.000 1.074 186 H CA -0.212 55.708 56.048 -0.213 0.000 1.406 186 H CB 0.712 30.326 29.762 -0.247 0.000 1.442 186 H HN 0.718 nan 8.280 nan 0.000 0.482 187 C N 6.452 125.685 119.300 -0.111 0.000 2.184 187 C HA 0.376 4.836 4.460 -0.000 0.000 0.328 187 C C -0.477 174.512 174.990 -0.002 0.000 1.081 187 C CA -0.456 58.541 59.018 -0.036 0.000 1.533 187 C CB -1.457 26.223 27.740 -0.100 0.000 1.905 187 C HN 0.849 nan 8.230 nan 0.000 0.439 188 E N 1.044 121.319 120.200 0.125 0.000 2.372 188 E HA 0.146 4.496 4.350 -0.000 0.000 0.279 188 E C -1.075 175.570 176.600 0.075 0.000 0.946 188 E CA -0.527 55.919 56.400 0.077 0.000 0.769 188 E CB 1.559 31.343 29.700 0.140 0.000 1.230 188 E HN 0.544 nan 8.360 nan 0.000 0.442 189 N N 1.253 119.961 118.700 0.014 0.000 2.508 189 N HA 0.165 4.905 4.740 -0.000 0.000 0.253 189 N C 0.722 176.239 175.510 0.012 0.000 1.145 189 N CA 0.180 53.243 53.050 0.022 0.000 0.973 189 N CB 0.572 39.072 38.487 0.021 0.000 1.305 189 N HN 0.603 nan 8.380 nan 0.000 0.506 190 A N 4.449 127.292 122.820 0.038 0.000 1.948 190 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 190 A C 2.027 179.613 177.584 0.005 0.000 1.177 190 A CA 0.912 52.961 52.037 0.020 0.000 0.636 190 A CB -0.608 18.404 19.000 0.021 0.000 0.815 190 A HN 0.726 nan 8.150 nan 0.000 0.449 191 L N -0.172 121.061 121.223 0.017 0.000 1.970 191 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 191 L C 2.455 179.333 176.870 0.012 0.000 1.071 191 L CA 2.354 57.205 54.840 0.019 0.000 0.751 191 L CB -0.663 41.415 42.059 0.032 0.000 0.889 191 L HN 0.472 nan 8.230 nan 0.000 0.432 192 I N -0.833 119.745 120.570 0.014 0.000 2.286 192 I HA -0.361 3.809 4.170 -0.000 0.000 0.248 192 I C 2.771 178.865 176.117 -0.039 0.000 1.115 192 I CA 1.043 62.350 61.300 0.012 0.000 1.392 192 I CB -0.386 37.641 38.000 0.045 0.000 1.065 192 I HN 0.420 nan 8.210 nan 0.000 0.418 193 C N 0.802 120.060 119.300 -0.070 0.000 2.432 193 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 193 C C 2.472 177.429 174.990 -0.056 0.000 1.249 193 C CA 0.840 59.800 59.018 -0.097 0.000 1.725 193 C CB -0.950 26.730 27.740 -0.100 0.000 2.028 193 C HN 0.529 nan 8.230 nan 0.000 0.477 194 D N 0.580 120.964 120.400 -0.026 0.000 2.117 194 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 194 D C 2.174 178.473 176.300 -0.002 0.000 0.987 194 D CA 1.044 55.039 54.000 -0.008 0.000 0.829 194 D CB -0.527 40.271 40.800 -0.002 0.000 0.961 194 D HN 0.546 nan 8.370 nan 0.000 0.460 195 E N 0.658 120.858 120.200 -0.000 0.000 2.031 195 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 195 E C 2.572 179.175 176.600 0.006 0.000 0.994 195 E CA 0.330 56.735 56.400 0.008 0.000 0.800 195 E CB -0.431 29.279 29.700 0.018 0.000 0.752 195 E HN 0.332 nan 8.360 nan 0.000 0.447 196 L N 0.461 121.681 121.223 -0.004 0.000 2.079 196 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 196 L C 2.512 179.375 176.870 -0.011 0.000 1.081 196 L CA 1.315 56.149 54.840 -0.009 0.000 0.752 196 L CB -0.766 41.273 42.059 -0.034 0.000 0.896 196 L HN 0.206 nan 8.230 nan 0.000 0.433 197 G N -0.519 108.272 108.800 -0.016 0.000 2.453 197 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.215 197 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.215 197 G C 1.402 176.315 174.900 0.022 0.000 1.201 197 G CA 0.374 45.479 45.100 0.008 0.000 0.784 197 G HN 0.258 nan 8.290 nan 0.000 0.545 198 E N 0.523 120.733 120.200 0.017 0.000 2.085 198 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 198 E C 2.202 178.812 176.600 0.016 0.000 0.994 198 E CA 1.083 57.494 56.400 0.018 0.000 0.801 198 E CB -0.433 29.275 29.700 0.014 0.000 0.743 198 E HN 0.704 nan 8.360 nan 0.000 0.453 199 E N 0.511 120.719 120.200 0.014 0.000 2.058 199 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 199 E C 1.955 178.563 176.600 0.014 0.000 0.997 199 E CA 1.221 57.630 56.400 0.014 0.000 0.801 199 E CB -0.050 29.659 29.700 0.014 0.000 0.746 199 E HN 0.215 nan 8.360 nan 0.000 0.450 200 A N 0.519 123.349 122.820 0.016 0.000 1.972 200 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 200 A C 1.979 179.575 177.584 0.021 0.000 1.169 200 A CA 1.558 53.606 52.037 0.019 0.000 0.635 200 A CB -0.264 18.751 19.000 0.025 0.000 0.810 200 A HN 0.057 nan 8.150 nan 0.000 0.446 201 K N -0.161 120.252 120.400 0.022 0.000 1.973 201 K HA -0.094 4.226 4.320 -0.000 0.000 0.212 201 K C 2.019 178.627 176.600 0.013 0.000 1.047 201 K CA 1.632 57.930 56.287 0.019 0.000 0.937 201 K CB -0.292 32.220 32.500 0.019 0.000 0.721 201 K HN 0.285 nan 8.250 nan 0.000 0.440 202 R N 1.005 121.512 120.500 0.012 0.000 2.185 202 R HA -0.144 4.196 4.340 -0.000 0.000 0.247 202 R C 1.627 177.932 176.300 0.008 0.000 1.159 202 R CA 1.661 57.766 56.100 0.009 0.000 0.988 202 R CB -0.311 29.994 30.300 0.009 0.000 0.871 202 R HN 0.447 nan 8.270 nan 0.000 0.458 203 E N -1.466 118.740 120.200 0.009 0.000 2.474 203 E HA 0.176 4.526 4.350 -0.000 0.000 0.194 203 E C 0.704 177.308 176.600 0.007 0.000 1.041 203 E CA 0.389 56.793 56.400 0.008 0.000 0.874 203 E CB 0.528 30.234 29.700 0.009 0.000 0.914 203 E HN 0.392 nan 8.360 nan 0.000 0.498 204 G N 2.321 111.126 108.800 0.008 0.000 2.160 204 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.244 204 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.244 204 G C -0.148 174.755 174.900 0.006 0.000 1.022 204 G CA -0.050 45.053 45.100 0.006 0.000 0.741 204 G HN 0.137 nan 8.290 nan 0.000 0.508 205 R N 0.010 120.516 120.500 0.011 0.000 2.575 205 R HA 0.481 4.821 4.340 -0.000 0.000 0.281 205 R C 1.072 177.383 176.300 0.020 0.000 1.272 205 R CA 0.069 56.177 56.100 0.012 0.000 1.417 205 R CB 1.085 31.394 30.300 0.015 0.000 1.121 205 R HN 0.601 nan 8.270 nan 0.000 0.583 206 V N -1.379 118.542 119.914 0.011 0.000 3.099 206 V HA 0.181 4.301 4.120 -0.000 0.000 0.356 206 V C 0.653 176.740 176.094 -0.012 0.000 1.364 206 V CA -0.450 61.857 62.300 0.011 0.000 1.229 206 V CB -0.359 31.465 31.823 0.003 0.000 1.227 206 V HN 0.535 nan 8.190 nan 0.000 0.493 207 T N -2.810 111.737 114.554 -0.011 0.000 2.849 207 T HA 0.678 5.028 4.350 -0.000 0.000 0.284 207 T C 1.534 176.167 174.700 -0.111 0.000 1.004 207 T CA 0.232 62.303 62.100 -0.048 0.000 1.021 207 T CB 1.765 70.636 68.868 0.004 0.000 1.013 207 T HN 0.601 nan 8.240 nan 0.000 0.527 208 A N 0.129 122.756 122.820 -0.321 0.000 1.978 208 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 208 A C 2.241 179.591 177.584 -0.391 0.000 1.170 208 A CA 1.421 53.000 52.037 -0.763 0.000 0.636 208 A CB -1.244 16.874 19.000 -1.470 0.000 0.810 208 A HN 1.001 nan 8.150 nan 0.000 0.448 209 H N -0.404 118.567 119.070 -0.164 0.000 2.428 209 H HA -0.074 4.482 4.556 -0.000 0.000 0.296 209 H C 1.241 176.560 175.328 -0.015 0.000 1.062 209 H CA 1.401 57.418 56.048 -0.052 0.000 1.350 209 H CB -0.006 29.730 29.762 -0.045 0.000 1.403 209 H HN 0.517 nan 8.280 nan 0.000 0.533 210 D N 0.393 120.850 120.400 0.095 0.000 2.149 210 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 210 D C 2.023 178.356 176.300 0.055 0.000 0.972 210 D CA 0.651 54.689 54.000 0.063 0.000 0.835 210 D CB -0.422 40.409 40.800 0.051 0.000 0.966 210 D HN 0.351 nan 8.370 nan 0.000 0.476 211 Y N 2.236 122.521 120.300 -0.025 0.000 2.114 211 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 211 Y C 2.271 178.187 175.900 0.026 0.000 1.143 211 Y CA 1.162 59.264 58.100 0.004 0.000 1.135 211 Y CB -0.554 37.923 38.460 0.028 0.000 0.980 211 Y HN -0.248 nan 8.280 nan 0.000 0.499 212 V N 0.763 120.656 119.914 -0.036 0.000 2.324 212 V HA -0.378 3.742 4.120 -0.000 0.000 0.250 212 V C 2.665 178.672 176.094 -0.146 0.000 1.060 212 V CA 2.092 64.337 62.300 -0.091 0.000 1.042 212 V CB -1.626 30.228 31.823 0.052 0.000 0.650 212 V HN 0.605 nan 8.190 nan 0.000 0.450 213 A N 0.284 123.059 122.820 -0.075 0.000 2.121 213 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 213 A C 2.333 179.853 177.584 -0.108 0.000 1.154 213 A CA 1.641 53.644 52.037 -0.058 0.000 0.679 213 A CB -0.500 18.500 19.000 -0.000 0.000 0.795 213 A HN 0.705 nan 8.150 nan 0.000 0.458 214 S N -1.856 113.743 115.700 -0.169 0.000 2.603 214 S HA 0.196 4.666 4.470 -0.000 0.000 0.220 214 S C 0.857 175.301 174.600 -0.260 0.000 0.967 214 S CA 0.160 58.253 58.200 -0.177 0.000 0.920 214 S CB -0.028 63.083 63.200 -0.150 0.000 0.773 214 S HN 0.323 nan 8.310 nan 0.000 0.529 215 R N 1.885 122.195 120.500 -0.316 0.000 2.782 215 R HA 0.450 4.790 4.340 -0.000 0.000 0.293 215 R C -3.084 173.045 176.300 -0.286 0.000 1.333 215 R CA -2.197 53.708 56.100 -0.325 0.000 1.479 215 R CB 0.537 30.607 30.300 -0.383 0.000 1.306 215 R HN 0.291 nan 8.270 nan 0.000 0.654 216 P HA -0.056 nan 4.420 nan 0.000 0.269 216 P C 0.973 178.102 177.300 -0.285 0.000 1.217 216 P CA -0.129 62.814 63.100 -0.261 0.000 0.783 216 P CB 0.858 32.400 31.700 -0.263 0.000 0.898 217 V N 1.499 121.338 119.914 -0.125 0.000 2.380 217 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 217 V C 2.012 178.072 176.094 -0.057 0.000 1.063 217 V CA 2.353 64.603 62.300 -0.083 0.000 1.055 217 V CB -1.611 30.203 31.823 -0.015 0.000 0.657 217 V HN 0.657 nan 8.190 nan 0.000 0.455 218 F N 0.493 120.421 119.950 -0.037 0.000 2.333 218 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 218 F C 2.341 178.123 175.800 -0.030 0.000 1.083 218 F CA 1.704 59.686 58.000 -0.031 0.000 1.395 218 F CB -1.396 37.590 39.000 -0.024 0.000 1.056 218 F HN 0.060 nan 8.300 nan 0.000 0.529 219 T N -0.445 113.767 114.554 -0.570 0.000 2.951 219 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 219 T C 1.830 176.442 174.700 -0.146 0.000 1.073 219 T CA 1.541 63.413 62.100 -0.379 0.000 1.134 219 T CB -0.415 68.169 68.868 -0.474 0.000 0.884 219 T HN 0.673 nan 8.240 nan 0.000 0.479 220 E N -0.244 119.874 120.200 -0.137 0.000 2.042 220 E HA -0.048 4.302 4.350 -0.000 0.000 0.189 220 E C 2.240 178.810 176.600 -0.050 0.000 0.974 220 E CA 0.854 57.197 56.400 -0.095 0.000 0.806 220 E CB -0.053 29.573 29.700 -0.124 0.000 0.769 220 E HN 0.335 nan 8.360 nan 0.000 0.451 221 V N 2.083 121.984 119.914 -0.021 0.000 2.287 221 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 221 V C 2.522 178.634 176.094 0.030 0.000 1.053 221 V CA 2.375 64.680 62.300 0.009 0.000 1.027 221 V CB -0.832 31.014 31.823 0.038 0.000 0.646 221 V HN 0.468 nan 8.190 nan 0.000 0.447 222 E N 1.752 121.992 120.200 0.067 0.000 2.110 222 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 222 E C 1.963 178.587 176.600 0.038 0.000 0.988 222 E CA 1.923 58.366 56.400 0.071 0.000 0.804 222 E CB -0.652 29.126 29.700 0.129 0.000 0.745 222 E HN 0.458 nan 8.360 nan 0.000 0.458 223 A N 1.072 123.903 122.820 0.019 0.000 1.877 223 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 223 A C 2.434 180.005 177.584 -0.022 0.000 1.186 223 A CA 1.592 53.627 52.037 -0.003 0.000 0.620 223 A CB -0.780 18.217 19.000 -0.006 0.000 0.822 223 A HN 0.346 nan 8.150 nan 0.000 0.443 224 I N -0.827 119.727 120.570 -0.025 0.000 2.163 224 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 224 I C 2.793 178.914 176.117 0.007 0.000 1.085 224 I CA 1.477 62.759 61.300 -0.029 0.000 1.347 224 I CB -0.339 37.637 38.000 -0.040 0.000 1.044 224 I HN 0.298 nan 8.210 nan 0.000 0.408 225 R N 0.259 120.772 120.500 0.022 0.000 2.096 225 R HA -0.211 4.129 4.340 -0.000 0.000 0.235 225 R C 2.402 178.755 176.300 0.088 0.000 1.127 225 R CA 1.545 57.674 56.100 0.048 0.000 0.968 225 R CB -0.388 29.930 30.300 0.030 0.000 0.861 225 R HN 0.286 nan 8.270 nan 0.000 0.440 226 R N 0.830 121.371 120.500 0.069 0.000 2.070 226 R HA -0.098 4.242 4.340 -0.000 0.000 0.233 226 R C 1.979 178.361 176.300 0.137 0.000 1.137 226 R CA 1.578 57.739 56.100 0.103 0.000 0.945 226 R CB -0.728 29.605 30.300 0.055 0.000 0.845 226 R HN -0.012 nan 8.270 nan 0.000 0.430 227 V N 1.126 121.059 119.914 0.032 0.000 2.343 227 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 227 V C 2.388 178.589 176.094 0.177 0.000 1.051 227 V CA 1.878 64.181 62.300 0.006 0.000 1.036 227 V CB -0.447 31.262 31.823 -0.191 0.000 0.654 227 V HN 0.344 nan 8.190 nan 0.000 0.451 228 L N -1.459 119.843 121.223 0.132 0.000 2.042 228 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 228 L C 2.458 179.436 176.870 0.180 0.000 1.076 228 L CA 2.111 57.033 54.840 0.137 0.000 0.749 228 L CB -0.667 41.455 42.059 0.105 0.000 0.893 228 L HN 0.404 nan 8.230 nan 0.000 0.432 229 Y N 0.524 120.884 120.300 0.100 0.000 2.133 229 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 229 Y C 2.363 178.357 175.900 0.157 0.000 1.134 229 Y CA 1.443 59.605 58.100 0.103 0.000 1.133 229 Y CB -0.270 38.235 38.460 0.076 0.000 0.987 229 Y HN -0.036 nan 8.280 nan 0.000 0.502 230 L N -0.396 120.931 121.223 0.174 0.000 2.083 230 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 230 L C 2.722 179.704 176.870 0.187 0.000 1.083 230 L CA 1.202 56.174 54.840 0.220 0.000 0.752 230 L CB -0.986 41.372 42.059 0.498 0.000 0.899 230 L HN 0.331 nan 8.230 nan 0.000 0.433 231 A N 0.113 123.068 122.820 0.224 0.000 1.933 231 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 231 A C 2.403 179.969 177.584 -0.029 0.000 1.175 231 A CA 1.924 53.997 52.037 0.059 0.000 0.628 231 A CB -0.416 18.680 19.000 0.161 0.000 0.814 231 A HN 0.354 nan 8.150 nan 0.000 0.444 232 K N -0.224 120.159 120.400 -0.029 0.000 2.026 232 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 232 K C 1.705 178.247 176.600 -0.097 0.000 1.048 232 K CA 1.739 57.986 56.287 -0.066 0.000 0.929 232 K CB -0.270 32.191 32.500 -0.065 0.000 0.713 232 K HN 0.208 nan 8.250 nan 0.000 0.439 233 V N 1.192 121.016 119.914 -0.150 0.000 2.515 233 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 233 V C 2.229 178.372 176.094 0.081 0.000 1.058 233 V CA 1.796 64.066 62.300 -0.051 0.000 1.064 233 V CB -0.434 31.328 31.823 -0.101 0.000 0.675 233 V HN 0.488 nan 8.190 nan 0.000 0.461 234 A N -0.246 122.571 122.820 -0.005 0.000 2.206 234 A HA 0.351 4.671 4.320 -0.000 0.000 0.211 234 A C 1.919 179.351 177.584 -0.253 0.000 1.158 234 A CA 0.881 52.721 52.037 -0.327 0.000 0.761 234 A CB -0.677 17.961 19.000 -0.603 0.000 0.801 234 A HN 1.213 nan 8.150 nan 0.000 0.473 235 G N -1.456 107.258 108.800 -0.144 0.000 2.273 235 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.280 235 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.280 235 G C 0.063 174.883 174.900 -0.135 0.000 1.047 235 G CA 0.383 45.413 45.100 -0.117 0.000 0.869 235 G HN 1.082 nan 8.290 nan 0.000 0.502 236 C N 0.050 119.264 119.300 -0.143 0.000 2.417 236 C HA 0.784 5.244 4.460 -0.000 0.000 0.324 236 C C 1.017 175.965 174.990 -0.071 0.000 1.240 236 C CA -1.260 57.677 59.018 -0.136 0.000 1.632 236 C CB 1.000 28.609 27.740 -0.218 0.000 2.241 236 C HN 0.729 nan 8.230 nan 0.000 0.499 237 R N 4.447 124.916 120.500 -0.051 0.000 2.537 237 R HA 0.455 4.795 4.340 -0.000 0.000 0.280 237 R C -0.930 175.378 176.300 0.014 0.000 1.058 237 R CA -0.075 56.011 56.100 -0.022 0.000 1.057 237 R CB 0.459 30.740 30.300 -0.031 0.000 0.973 237 R HN 0.777 nan 8.270 nan 0.000 0.438 238 L N 4.588 125.833 121.223 0.037 0.000 2.381 238 L HA 0.390 4.730 4.340 -0.000 0.000 0.268 238 L C -1.476 175.457 176.870 0.105 0.000 0.997 238 L CA -0.602 54.289 54.840 0.085 0.000 0.818 238 L CB 1.934 44.048 42.059 0.092 0.000 1.310 238 L HN 0.832 nan 8.230 nan 0.000 0.416 239 H N 4.252 123.338 119.070 0.028 0.000 2.727 239 H HA 0.386 4.942 4.556 -0.000 0.000 0.330 239 H C -1.521 173.810 175.328 0.006 0.000 0.986 239 H CA -0.489 55.569 56.048 0.017 0.000 1.251 239 H CB 2.027 31.834 29.762 0.076 0.000 1.493 239 H HN 0.396 nan 8.280 nan 0.000 0.515 240 V N 5.883 125.572 119.914 -0.375 0.000 2.408 240 V HA 0.054 4.174 4.120 -0.000 0.000 0.267 240 V C 0.813 176.642 176.094 -0.441 0.000 1.047 240 V CA -0.405 61.707 62.300 -0.313 0.000 0.937 240 V CB 0.183 31.869 31.823 -0.227 0.000 0.999 240 V HN 0.773 nan 8.190 nan 0.000 0.472 241 C N 4.938 124.023 119.300 -0.359 0.000 2.604 241 C HA 0.273 4.733 4.460 -0.000 0.000 0.396 241 C C 0.855 175.492 174.990 -0.589 0.000 1.282 241 C CA -0.531 58.238 59.018 -0.416 0.000 2.292 241 C CB -0.412 27.037 27.740 -0.484 0.000 2.633 241 C HN 1.182 nan 8.230 nan 0.000 0.620 242 H N -0.670 118.393 119.070 -0.013 0.000 1.779 242 H HA -0.072 4.484 4.556 -0.000 0.000 0.310 242 H C -0.604 174.557 175.328 -0.279 0.000 0.785 242 H CA -0.006 55.993 56.048 -0.082 0.000 1.035 242 H CB -1.851 27.912 29.762 0.003 0.000 1.505 242 H HN 0.305 nan 8.280 nan 0.000 0.260 243 V N 2.479 122.284 119.914 -0.182 0.000 2.530 243 V HA 0.150 4.270 4.120 -0.000 0.000 0.282 243 V C 1.415 177.159 176.094 -0.583 0.000 1.048 243 V CA 0.477 62.604 62.300 -0.288 0.000 0.997 243 V CB 1.482 33.180 31.823 -0.208 0.000 0.987 243 V HN 0.959 nan 8.190 nan 0.000 0.477 244 S N 1.688 117.006 115.700 -0.637 0.000 2.512 244 S HA 0.168 4.638 4.470 -0.000 0.000 0.216 244 S C 0.610 174.940 174.600 -0.449 0.000 1.006 244 S CA 0.241 57.923 58.200 -0.863 0.000 0.915 244 S CB 0.272 63.022 63.200 -0.751 0.000 0.824 244 S HN 0.907 nan 8.310 nan 0.000 0.497 245 S N 0.309 115.828 115.700 -0.301 0.000 2.570 245 S HA 0.674 5.144 4.470 -0.000 0.000 0.286 245 S C -2.788 171.731 174.600 -0.135 0.000 1.099 245 S CA -1.329 56.761 58.200 -0.183 0.000 0.913 245 S CB 1.693 64.817 63.200 -0.127 0.000 1.085 245 S HN -0.079 nan 8.310 nan 0.000 0.480 246 P HA 0.001 nan 4.420 nan 0.000 0.217 246 P C 0.840 178.119 177.300 -0.035 0.000 1.150 246 P CA 1.092 64.165 63.100 -0.045 0.000 0.832 246 P CB 0.024 31.719 31.700 -0.008 0.000 0.787 247 E N -0.609 119.571 120.200 -0.033 0.000 2.153 247 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 247 E C 2.211 178.792 176.600 -0.032 0.000 0.988 247 E CA 1.483 57.870 56.400 -0.021 0.000 0.811 247 E CB -1.165 28.529 29.700 -0.009 0.000 0.746 247 E HN 0.254 nan 8.360 nan 0.000 0.466 248 G N 0.128 108.892 108.800 -0.060 0.000 2.394 248 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 248 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 248 G C 1.706 176.567 174.900 -0.065 0.000 1.165 248 G CA 0.540 45.598 45.100 -0.071 0.000 0.784 248 G HN 0.164 nan 8.290 nan 0.000 0.535 249 V N 0.853 120.727 119.914 -0.067 0.000 2.343 249 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 249 V C 2.634 178.713 176.094 -0.025 0.000 1.051 249 V CA 2.205 64.475 62.300 -0.049 0.000 1.036 249 V CB -0.546 31.255 31.823 -0.036 0.000 0.654 249 V HN 0.448 nan 8.190 nan 0.000 0.451 250 E N -0.412 119.778 120.200 -0.016 0.000 2.160 250 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 250 E C 2.307 178.905 176.600 -0.003 0.000 0.991 250 E CA 1.196 57.594 56.400 -0.003 0.000 0.810 250 E CB -0.069 29.632 29.700 0.001 0.000 0.742 250 E HN 0.576 nan 8.360 nan 0.000 0.466 251 E N 0.117 120.311 120.200 -0.009 0.000 2.072 251 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 251 E C 2.286 178.884 176.600 -0.002 0.000 0.985 251 E CA 0.639 57.037 56.400 -0.003 0.000 0.801 251 E CB -0.176 29.520 29.700 -0.006 0.000 0.750 251 E HN 0.148 nan 8.360 nan 0.000 0.452 252 V N 1.337 121.241 119.914 -0.016 0.000 2.358 252 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 252 V C 2.350 178.440 176.094 -0.007 0.000 1.047 252 V CA 2.050 64.339 62.300 -0.019 0.000 1.035 252 V CB -0.777 31.021 31.823 -0.042 0.000 0.658 252 V HN 0.270 nan 8.190 nan 0.000 0.452 253 T N 1.032 115.584 114.554 -0.004 0.000 2.708 253 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 253 T C 1.965 176.671 174.700 0.010 0.000 1.037 253 T CA 1.950 64.052 62.100 0.004 0.000 1.146 253 T CB -0.272 68.601 68.868 0.009 0.000 0.865 253 T HN 0.659 nan 8.240 nan 0.000 0.435 254 R N 2.303 122.810 120.500 0.011 0.000 2.096 254 R HA 0.154 4.494 4.340 -0.000 0.000 0.235 254 R C 2.358 178.670 176.300 0.021 0.000 1.127 254 R CA 1.561 57.671 56.100 0.016 0.000 0.968 254 R CB -0.980 29.329 30.300 0.016 0.000 0.861 254 R HN 0.309 nan 8.270 nan 0.000 0.440 255 A N 1.207 124.041 122.820 0.023 0.000 1.969 255 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 255 A C 2.136 179.733 177.584 0.023 0.000 1.169 255 A CA 1.228 53.284 52.037 0.031 0.000 0.635 255 A CB -0.349 18.674 19.000 0.038 0.000 0.810 255 A HN 0.393 nan 8.150 nan 0.000 0.445 256 R N -0.490 120.018 120.500 0.014 0.000 2.092 256 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 256 R C 2.150 178.457 176.300 0.011 0.000 1.119 256 R CA 1.467 57.572 56.100 0.009 0.000 0.970 256 R CB -0.289 30.014 30.300 0.004 0.000 0.864 256 R HN 0.643 nan 8.270 nan 0.000 0.440 257 Q N 0.489 120.297 119.800 0.013 0.000 2.436 257 Q HA -0.106 4.234 4.340 -0.000 0.000 0.209 257 Q C 1.040 177.049 176.000 0.016 0.000 0.965 257 Q CA 0.894 56.705 55.803 0.013 0.000 0.910 257 Q CB 0.261 29.008 28.738 0.014 0.000 0.980 257 Q HN 0.457 nan 8.270 nan 0.000 0.491 258 E N -0.708 119.504 120.200 0.019 0.000 2.489 258 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 258 E C 0.796 177.407 176.600 0.019 0.000 1.057 258 E CA 0.341 56.754 56.400 0.023 0.000 0.866 258 E CB 0.492 30.212 29.700 0.033 0.000 0.916 258 E HN 0.456 nan 8.360 nan 0.000 0.500 259 G N 2.045 110.854 108.800 0.014 0.000 2.159 259 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.227 259 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.227 259 G C 0.097 175.002 174.900 0.007 0.000 0.986 259 G CA 0.071 45.177 45.100 0.009 0.000 0.651 259 G HN 0.303 nan 8.290 nan 0.000 0.523 260 Q N 0.429 120.236 119.800 0.011 0.000 2.299 260 Q HA 0.377 4.717 4.340 -0.000 0.000 0.246 260 Q C -0.737 175.264 176.000 0.001 0.000 0.935 260 Q CA -0.549 55.259 55.803 0.009 0.000 0.887 260 Q CB 0.559 29.309 28.738 0.020 0.000 1.223 260 Q HN 0.115 nan 8.270 nan 0.000 0.439 261 D N 4.783 125.180 120.400 -0.005 0.000 2.470 261 D HA 0.216 4.856 4.640 -0.000 0.000 0.226 261 D C -0.629 175.667 176.300 -0.007 0.000 1.196 261 D CA 0.121 54.113 54.000 -0.013 0.000 0.979 261 D CB -0.436 40.351 40.800 -0.022 0.000 1.059 261 D HN 0.451 nan 8.370 nan 0.000 0.515 262 I N -0.878 119.689 120.570 -0.005 0.000 2.865 262 I HA 0.604 4.774 4.170 -0.000 0.000 0.302 262 I C -0.341 175.773 176.117 -0.005 0.000 1.140 262 I CA -0.871 60.429 61.300 0.001 0.000 1.021 262 I CB 2.421 40.422 38.000 0.002 0.000 1.233 262 I HN -0.020 nan 8.210 nan 0.000 0.427 263 T N 0.248 114.806 114.554 0.006 0.000 2.838 263 T HA 0.806 5.156 4.350 -0.000 0.000 0.292 263 T C -0.406 174.220 174.700 -0.123 0.000 1.113 263 T CA -0.661 61.448 62.100 0.015 0.000 1.008 263 T CB 1.646 70.590 68.868 0.127 0.000 1.259 263 T HN 1.236 nan 8.240 nan 0.000 0.520 264 C N -0.380 118.821 119.300 -0.164 0.000 3.323 264 C HA 1.009 5.469 4.460 -0.000 0.000 0.324 264 C C -1.359 173.527 174.990 -0.173 0.000 1.428 264 C CA -0.802 58.013 59.018 -0.339 0.000 1.368 264 C CB 1.055 28.680 27.740 -0.192 0.000 1.731 264 C HN 1.436 nan 8.230 nan 0.000 0.455 265 E N 0.909 121.018 120.200 -0.152 0.000 2.445 265 E HA 0.774 5.124 4.350 -0.000 0.000 0.279 265 E C -1.071 175.549 176.600 0.033 0.000 1.018 265 E CA -0.369 56.054 56.400 0.039 0.000 0.816 265 E CB 1.818 31.638 29.700 0.200 0.000 1.356 265 E HN 0.891 nan 8.360 nan 0.000 0.462 266 S N -0.806 114.963 115.700 0.114 0.000 2.840 266 S HA 0.747 5.217 4.470 -0.000 0.000 0.307 266 S C -1.410 173.319 174.600 0.214 0.000 1.180 266 S CA -0.422 57.877 58.200 0.165 0.000 0.846 266 S CB 1.359 64.687 63.200 0.214 0.000 1.233 266 S HN 0.720 nan 8.310 nan 0.000 0.548 267 C N 1.299 120.744 119.300 0.241 0.000 2.994 267 C HA 0.512 4.972 4.460 -0.000 0.000 0.304 267 C C -1.714 173.230 174.990 -0.076 0.000 1.273 267 C CA -1.150 57.841 59.018 -0.046 0.000 1.537 267 C CB 1.132 28.599 27.740 -0.456 0.000 2.001 267 C HN 0.664 nan 8.230 nan 0.000 0.471 268 P HA -0.221 nan 4.420 nan 0.000 0.216 268 P C 1.378 178.739 177.300 0.101 0.000 1.154 268 P CA 1.759 64.924 63.100 0.110 0.000 0.865 268 P CB -0.225 31.542 31.700 0.112 0.000 0.789 269 H N -3.051 116.026 119.070 0.012 0.000 2.489 269 H HA -0.088 4.468 4.556 -0.000 0.000 0.293 269 H C 1.140 176.317 175.328 -0.250 0.000 1.066 269 H CA 1.039 57.018 56.048 -0.115 0.000 1.305 269 H CB -1.271 28.305 29.762 -0.310 0.000 1.386 269 H HN 0.248 nan 8.280 nan 0.000 0.551 270 Y N -0.420 119.745 120.300 -0.226 0.000 2.546 270 Y HA 0.093 4.643 4.550 -0.000 0.000 0.287 270 Y C 1.282 176.843 175.900 -0.565 0.000 1.158 270 Y CA 0.040 57.908 58.100 -0.387 0.000 1.307 270 Y CB -0.059 38.053 38.460 -0.581 0.000 1.036 270 Y HN 0.082 nan 8.280 nan 0.000 0.532 271 F N -3.528 116.384 119.950 -0.063 0.000 2.712 271 F HA 0.204 4.731 4.527 -0.000 0.000 0.297 271 F C 1.665 177.611 175.800 0.245 0.000 1.114 271 F CA 0.196 58.083 58.000 -0.189 0.000 1.305 271 F CB 0.222 38.860 39.000 -0.603 0.000 1.086 271 F HN -0.276 nan 8.300 nan 0.000 0.599 272 V N 0.576 120.713 119.914 0.372 0.000 3.477 272 V HA 0.357 4.477 4.120 -0.000 0.000 0.297 272 V C -0.193 176.073 176.094 0.286 0.000 1.433 272 V CA 0.364 62.889 62.300 0.375 0.000 1.052 272 V CB 0.363 32.382 31.823 0.328 0.000 0.895 272 V HN -0.054 nan 8.190 nan 0.000 0.438 273 L N 0.722 122.081 121.223 0.226 0.000 2.393 273 L HA 0.639 4.979 4.340 -0.000 0.000 0.260 273 L C -1.402 175.551 176.870 0.138 0.000 1.002 273 L CA -0.741 54.200 54.840 0.167 0.000 0.818 273 L CB 2.389 44.517 42.059 0.115 0.000 1.369 273 L HN 0.247 nan 8.230 nan 0.000 0.412 274 D N -1.908 118.572 120.400 0.134 0.000 2.559 274 D HA 0.313 4.953 4.640 -0.000 0.000 0.250 274 D C 0.367 176.750 176.300 0.139 0.000 1.135 274 D CA -0.556 53.521 54.000 0.128 0.000 0.955 274 D CB 1.231 42.110 40.800 0.131 0.000 1.442 274 D HN 0.378 nan 8.370 nan 0.000 0.471 275 T N -0.632 113.993 114.554 0.117 0.000 2.699 275 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 275 T C 0.910 175.590 174.700 -0.033 0.000 1.036 275 T CA 1.689 63.818 62.100 0.048 0.000 1.147 275 T CB -0.404 68.400 68.868 -0.107 0.000 0.862 275 T HN 0.444 nan 8.240 nan 0.000 0.446 276 D N 1.306 121.760 120.400 0.091 0.000 2.104 276 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 276 D C 2.428 178.804 176.300 0.127 0.000 0.994 276 D CA 1.133 55.233 54.000 0.167 0.000 0.830 276 D CB -0.283 40.617 40.800 0.166 0.000 0.959 276 D HN 0.545 nan 8.370 nan 0.000 0.452 277 Q N -0.615 119.262 119.800 0.129 0.000 2.167 277 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 277 Q C 2.054 178.155 176.000 0.167 0.000 0.970 277 Q CA 0.496 56.376 55.803 0.128 0.000 0.855 277 Q CB -0.193 28.619 28.738 0.124 0.000 0.911 277 Q HN 0.244 nan 8.270 nan 0.000 0.438 278 F N 2.574 122.507 119.950 -0.028 0.000 2.095 278 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 278 F C 2.069 177.837 175.800 -0.053 0.000 1.104 278 F CA 1.966 59.929 58.000 -0.062 0.000 1.232 278 F CB -0.496 38.452 39.000 -0.087 0.000 0.987 278 F HN 0.005 nan 8.300 nan 0.000 0.475 279 E N 0.582 120.728 120.200 -0.091 0.000 2.038 279 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 279 E C 2.096 178.683 176.600 -0.021 0.000 1.000 279 E CA 2.181 58.486 56.400 -0.158 0.000 0.803 279 E CB -0.373 29.325 29.700 -0.003 0.000 0.750 279 E HN 0.622 nan 8.360 nan 0.000 0.448 280 E N -0.041 120.184 120.200 0.042 0.000 2.051 280 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 280 E C 2.356 178.986 176.600 0.049 0.000 0.991 280 E CA 1.428 57.856 56.400 0.047 0.000 0.799 280 E CB -0.268 29.468 29.700 0.060 0.000 0.748 280 E HN 0.367 nan 8.360 nan 0.000 0.449 281 I N 0.322 120.939 120.570 0.078 0.000 2.163 281 I HA -0.099 4.071 4.170 -0.000 0.000 0.240 281 I C 1.470 177.627 176.117 0.067 0.000 1.081 281 I CA 1.141 62.483 61.300 0.070 0.000 1.353 281 I CB -0.441 37.601 38.000 0.070 0.000 1.054 281 I HN 0.270 nan 8.210 nan 0.000 0.407 282 G N 0.168 109.036 108.800 0.114 0.000 2.396 282 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 282 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 282 G C 0.600 175.602 174.900 0.170 0.000 1.248 282 G CA 0.056 45.206 45.100 0.083 0.000 1.033 282 G HN 0.218 nan 8.290 nan 0.000 0.502 283 T N -1.101 113.500 114.554 0.079 0.000 2.996 283 T HA -0.008 4.342 4.350 -0.000 0.000 0.271 283 T C 2.329 177.018 174.700 -0.018 0.000 1.126 283 T CA 2.068 64.198 62.100 0.052 0.000 1.103 283 T CB -0.062 68.804 68.868 -0.004 0.000 0.870 283 T HN 0.793 nan 8.240 nan 0.000 0.528 284 L N 0.642 121.849 121.223 -0.027 0.000 2.376 284 L HA 0.432 4.772 4.340 -0.000 0.000 0.219 284 L C 2.478 179.216 176.870 -0.220 0.000 1.133 284 L CA 0.909 55.690 54.840 -0.099 0.000 0.816 284 L CB -0.649 41.367 42.059 -0.072 0.000 0.933 284 L HN 0.469 nan 8.230 nan 0.000 0.449 285 A N -1.641 121.042 122.820 -0.229 0.000 2.387 285 A HA 0.089 4.409 4.320 -0.000 0.000 0.234 285 A C 0.995 177.966 177.584 -1.022 0.000 1.253 285 A CA -0.314 51.415 52.037 -0.512 0.000 0.894 285 A CB -0.313 18.491 19.000 -0.326 0.000 0.963 285 A HN 0.197 nan 8.150 nan 0.000 0.508 286 K N 1.087 121.071 120.400 -0.694 0.000 2.297 286 K HA 0.414 4.734 4.320 -0.000 0.000 0.286 286 K C -0.675 175.582 176.600 -0.572 0.000 1.053 286 K CA -0.085 55.774 56.287 -0.714 0.000 0.940 286 K CB 0.234 32.511 32.500 -0.372 0.000 1.019 286 K HN 0.555 nan 8.250 nan 0.000 0.475 287 C N 1.000 120.027 119.300 -0.456 0.000 3.173 287 C HA 0.443 4.903 4.460 -0.000 0.000 0.310 287 C C 1.516 176.448 174.990 -0.098 0.000 1.306 287 C CA -0.958 57.856 59.018 -0.339 0.000 1.426 287 C CB 1.293 28.795 27.740 -0.396 0.000 1.800 287 C HN 0.851 nan 8.230 nan 0.000 0.470 288 S N 1.911 117.545 115.700 -0.109 0.000 2.557 288 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 288 S C -2.077 172.532 174.600 0.015 0.000 1.092 288 S CA 1.502 59.711 58.200 0.015 0.000 1.310 288 S CB -1.580 61.691 63.200 0.118 0.000 1.147 288 S HN 0.829 nan 8.310 nan 0.000 0.402 289 P HA 0.172 nan 4.420 nan 0.000 0.262 289 P C -2.343 174.999 177.300 0.070 0.000 1.199 289 P CA -0.904 62.137 63.100 -0.098 0.000 0.763 289 P CB 0.075 31.620 31.700 -0.257 0.000 0.790 290 P HA 0.130 nan 4.420 nan 0.000 0.274 290 P C -0.226 177.182 177.300 0.180 0.000 1.246 290 P CA -0.038 63.138 63.100 0.126 0.000 0.795 290 P CB 0.900 32.631 31.700 0.051 0.000 1.006 291 I N 1.881 122.524 120.570 0.121 0.000 2.308 291 I HA 0.155 4.325 4.170 -0.000 0.000 0.293 291 I C 1.304 177.501 176.117 0.134 0.000 1.078 291 I CA -0.320 61.058 61.300 0.130 0.000 1.292 291 I CB 0.248 38.226 38.000 -0.037 0.000 1.423 291 I HN 0.218 nan 8.210 nan 0.000 0.493 292 R N 3.995 124.556 120.500 0.101 0.000 2.652 292 R HA 0.156 4.496 4.340 -0.000 0.000 0.272 292 R C -0.137 176.209 176.300 0.076 0.000 1.162 292 R CA -0.507 55.630 56.100 0.063 0.000 1.199 292 R CB 0.193 30.502 30.300 0.016 0.000 1.166 292 R HN 0.611 nan 8.270 nan 0.000 0.597 293 D N -0.433 120.010 120.400 0.072 0.000 2.363 293 D HA -0.049 4.591 4.640 -0.000 0.000 0.240 293 D C 0.993 177.348 176.300 0.092 0.000 1.236 293 D CA -0.457 53.597 54.000 0.089 0.000 0.927 293 D CB 0.313 41.169 40.800 0.092 0.000 1.150 293 D HN 0.251 nan 8.370 nan 0.000 0.458 294 L N -0.163 121.122 121.223 0.104 0.000 2.079 294 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 294 L C 2.122 179.057 176.870 0.108 0.000 1.081 294 L CA 2.103 57.012 54.840 0.114 0.000 0.752 294 L CB -1.042 41.081 42.059 0.108 0.000 0.896 294 L HN 0.754 nan 8.230 nan 0.000 0.433 295 E N -0.750 119.502 120.200 0.086 0.000 2.085 295 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 295 E C 2.037 178.682 176.600 0.074 0.000 0.994 295 E CA 1.517 57.962 56.400 0.076 0.000 0.801 295 E CB -0.222 29.514 29.700 0.060 0.000 0.743 295 E HN 0.682 nan 8.360 nan 0.000 0.453 296 N N 0.159 118.894 118.700 0.058 0.000 2.084 296 N HA -0.251 4.489 4.740 -0.000 0.000 0.190 296 N C 2.018 177.548 175.510 0.034 0.000 1.030 296 N CA 1.700 54.767 53.050 0.029 0.000 0.849 296 N CB -0.089 38.402 38.487 0.006 0.000 1.012 296 N HN 0.190 nan 8.380 nan 0.000 0.423 297 Q N 0.073 119.915 119.800 0.070 0.000 2.096 297 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 297 Q C 1.726 177.888 176.000 0.270 0.000 0.982 297 Q CA 1.992 57.864 55.803 0.114 0.000 0.850 297 Q CB -0.079 28.777 28.738 0.197 0.000 0.901 297 Q HN 0.473 nan 8.270 nan 0.000 0.422 298 K N -0.289 120.265 120.400 0.257 0.000 2.097 298 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 298 K C 1.038 177.798 176.600 0.266 0.000 1.049 298 K CA 1.334 57.797 56.287 0.294 0.000 0.933 298 K CB -0.983 31.618 32.500 0.169 0.000 0.717 298 K HN 0.165 nan 8.250 nan 0.000 0.442 302 E N 1.002 121.486 120.200 0.473 0.000 2.072 302 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 302 E C 1.617 178.388 176.600 0.284 0.000 0.985 302 E CA 1.241 57.837 56.400 0.327 0.000 0.801 302 E CB 0.025 29.846 29.700 0.202 0.000 0.750 302 E HN -0.065 nan 8.360 nan 0.000 0.452 303 K N 1.060 121.600 120.400 0.232 0.000 2.026 303 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 303 K C 1.981 178.677 176.600 0.159 0.000 1.048 303 K CA 0.684 57.067 56.287 0.160 0.000 0.929 303 K CB -0.567 32.000 32.500 0.112 0.000 0.713 303 K HN 0.070 nan 8.250 nan 0.000 0.439 304 L N -0.539 120.797 121.223 0.189 0.000 1.971 304 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 304 L C 1.988 178.852 176.870 -0.009 0.000 1.072 304 L CA 1.789 56.640 54.840 0.019 0.000 0.758 304 L CB -0.315 41.629 42.059 -0.191 0.000 0.889 304 L HN 0.165 nan 8.230 nan 0.000 0.433 305 F N 0.128 120.157 119.950 0.132 0.000 2.269 305 F HA -0.218 4.309 4.527 -0.000 0.000 0.301 305 F C 2.140 177.986 175.800 0.077 0.000 1.082 305 F CA 1.520 59.588 58.000 0.114 0.000 1.360 305 F CB -0.424 38.662 39.000 0.143 0.000 1.041 305 F HN 0.267 nan 8.300 nan 0.000 0.512 306 N N -0.276 118.559 118.700 0.224 0.000 2.461 306 N HA 0.078 4.818 4.740 -0.000 0.000 0.188 306 N C 1.266 176.826 175.510 0.083 0.000 1.134 306 N CA 0.882 54.018 53.050 0.143 0.000 0.878 306 N CB -0.032 38.529 38.487 0.124 0.000 0.972 306 N HN 0.205 nan 8.380 nan 0.000 0.456 307 G N 0.281 109.114 108.800 0.054 0.000 2.160 307 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 307 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 307 G C 0.570 175.481 174.900 0.017 0.000 1.008 307 G CA 0.479 45.590 45.100 0.019 0.000 0.724 307 G HN 0.553 nan 8.290 nan 0.000 0.514 308 E N -0.830 119.387 120.200 0.029 0.000 2.478 308 E HA 0.239 4.589 4.350 -0.000 0.000 0.194 308 E C 0.808 177.414 176.600 0.010 0.000 1.045 308 E CA 0.186 56.599 56.400 0.022 0.000 0.868 308 E CB 0.439 30.159 29.700 0.033 0.000 0.885 308 E HN 0.631 nan 8.360 nan 0.000 0.505 309 I N 1.313 121.888 120.570 0.009 0.000 2.382 309 I HA 0.080 4.250 4.170 -0.000 0.000 0.285 309 I C -0.092 176.021 176.117 -0.007 0.000 1.007 309 I CA -0.407 60.897 61.300 0.006 0.000 1.142 309 I CB 1.624 39.649 38.000 0.041 0.000 1.289 309 I HN -0.132 nan 8.210 nan 0.000 0.453 310 D N 4.064 124.469 120.400 0.008 0.000 2.144 310 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 310 D C 0.240 176.549 176.300 0.015 0.000 0.984 310 D CA 1.441 55.450 54.000 0.015 0.000 0.834 310 D CB 0.135 40.959 40.800 0.040 0.000 0.955 310 D HN 0.594 nan 8.370 nan 0.000 0.465 311 C N -1.275 118.055 119.300 0.049 0.000 3.288 311 C HA 0.625 5.085 4.460 -0.000 0.000 0.318 311 C C -1.275 173.735 174.990 0.033 0.000 1.356 311 C CA -1.427 57.609 59.018 0.030 0.000 1.359 311 C CB 1.138 28.924 27.740 0.076 0.000 1.688 311 C HN -0.014 nan 8.230 nan 0.000 0.467 312 L N 2.689 123.901 121.223 -0.017 0.000 2.307 312 L HA 0.848 5.188 4.340 -0.000 0.000 0.284 312 L C 0.244 177.139 176.870 0.043 0.000 1.023 312 L CA 0.038 54.875 54.840 -0.004 0.000 0.810 312 L CB 1.353 43.353 42.059 -0.099 0.000 1.231 312 L HN 0.939 nan 8.230 nan 0.000 0.423 313 V N 0.025 119.992 119.914 0.089 0.000 3.102 313 V HA 0.632 4.752 4.120 -0.000 0.000 0.312 313 V C 0.707 176.875 176.094 0.122 0.000 1.135 313 V CA -0.121 62.251 62.300 0.121 0.000 1.022 313 V CB 1.687 33.627 31.823 0.195 0.000 1.056 313 V HN 0.793 nan 8.190 nan 0.000 0.436 314 S N -0.318 115.476 115.700 0.156 0.000 2.388 314 S HA -0.050 4.420 4.470 -0.000 0.000 0.223 314 S C 1.049 175.793 174.600 0.240 0.000 1.034 314 S CA 1.291 59.614 58.200 0.206 0.000 0.963 314 S CB -0.591 62.741 63.200 0.219 0.000 0.827 314 S HN 1.738 nan 8.310 nan 0.000 0.481 315 D N 0.838 121.355 120.400 0.194 0.000 2.772 315 D HA -0.235 4.405 4.640 -0.000 0.000 0.233 315 D C -0.265 176.206 176.300 0.285 0.000 1.143 315 D CA 0.770 54.854 54.000 0.140 0.000 0.700 315 D CB -2.525 38.237 40.800 -0.064 0.000 1.076 315 D HN 0.805 nan 8.370 nan 0.000 0.430 316 H N 0.021 119.215 119.070 0.207 0.000 3.145 316 H HA 0.355 4.911 4.556 -0.000 0.000 0.288 316 H C -0.395 175.052 175.328 0.198 0.000 0.969 316 H CA 1.183 57.316 56.048 0.141 0.000 1.444 316 H CB 0.345 30.172 29.762 0.108 0.000 1.500 316 H HN 0.004 nan 8.280 nan 0.000 0.552 317 S N 8.688 124.234 115.700 -0.256 0.000 2.395 317 S HA 0.225 4.695 4.470 -0.000 0.000 0.207 317 S C -2.725 171.812 174.600 -0.104 0.000 1.454 317 S CA -1.076 57.076 58.200 -0.080 0.000 1.211 317 S CB 1.134 64.341 63.200 0.011 0.000 1.093 317 S HN 0.641 nan 8.310 nan 0.000 0.472 318 P HA 0.580 nan 4.420 nan 0.000 0.276 318 P C -0.416 176.706 177.300 -0.296 0.000 1.252 318 P CA -0.341 62.578 63.100 -0.302 0.000 0.802 318 P CB 0.919 32.429 31.700 -0.315 0.000 1.035 319 C N -0.600 118.537 119.300 -0.271 0.000 3.303 319 C HA 0.571 5.031 4.460 -0.000 0.000 0.340 319 C C -2.891 171.906 174.990 -0.321 0.000 1.274 319 C CA -2.027 56.697 59.018 -0.491 0.000 1.234 319 C CB 0.724 27.860 27.740 -1.007 0.000 1.532 319 C HN 0.462 nan 8.230 nan 0.000 0.483 320 P HA 0.228 nan 4.420 nan 0.000 0.268 320 P C -1.738 175.319 177.300 -0.405 0.000 1.204 320 P CA -0.376 62.403 63.100 -0.535 0.000 0.768 320 P CB 0.417 31.916 31.700 -0.336 0.000 0.842 321 P HA -0.152 nan 4.420 nan 0.000 0.221 321 P C 0.371 177.582 177.300 -0.148 0.000 1.145 321 P CA 1.211 64.179 63.100 -0.219 0.000 0.795 321 P CB 0.343 31.930 31.700 -0.187 0.000 0.775 325 A N 0.373 123.182 122.820 -0.017 0.000 2.304 325 A HA 0.832 5.151 4.320 -0.000 0.000 0.301 325 A C 0.684 178.259 177.584 -0.014 0.000 1.132 325 A CA 0.425 52.450 52.037 -0.019 0.000 0.819 325 A CB 0.410 19.394 19.000 -0.027 0.000 1.094 325 A HN 0.579 nan 8.150 nan 0.000 0.492 326 G N 1.280 110.071 108.800 -0.015 0.000 2.483 326 G HA2 0.150 4.110 3.960 -0.000 0.000 0.521 326 G HA3 0.150 4.110 3.960 -0.000 0.000 0.521 326 G C -0.493 174.396 174.900 -0.019 0.000 1.278 326 G CA -0.238 44.854 45.100 -0.014 0.000 0.965 326 G HN 1.864 nan 8.290 nan 0.000 0.504 327 N N -0.491 118.197 118.700 -0.020 0.000 2.445 327 N HA 0.575 5.315 4.740 -0.000 0.000 0.264 327 N C 0.664 176.148 175.510 -0.043 0.000 1.227 327 N CA -0.443 52.590 53.050 -0.029 0.000 0.963 327 N CB 0.380 38.855 38.487 -0.021 0.000 1.188 327 N HN 0.728 nan 8.380 nan 0.000 0.491 331 A N 0.479 123.281 122.820 -0.031 0.000 2.351 331 A HA 0.433 4.753 4.320 -0.000 0.000 0.257 331 A C -0.652 176.934 177.584 0.004 0.000 1.087 331 A CA -0.230 51.803 52.037 -0.008 0.000 0.798 331 A CB 0.110 19.089 19.000 -0.035 0.000 1.033 331 A HN 0.335 nan 8.150 nan 0.000 0.488 332 W N 2.072 123.303 121.300 -0.114 0.000 2.210 332 W HA 0.463 5.123 4.660 -0.000 0.000 0.330 332 W C 0.609 177.036 176.519 -0.152 0.000 1.334 332 W CA 0.749 58.021 57.345 -0.121 0.000 1.227 332 W CB 0.587 29.976 29.460 -0.119 0.000 1.178 332 W HN 0.826 nan 8.180 nan 0.000 0.560 333 G N 2.705 110.890 108.800 -1.026 0.000 2.395 333 G HA2 0.608 4.568 3.960 -0.000 0.000 0.283 333 G HA3 0.608 4.568 3.960 -0.000 0.000 0.283 333 G C -0.442 173.579 174.900 -1.464 0.000 1.178 333 G CA -0.013 44.514 45.100 -0.955 0.000 0.837 333 G HN 1.226 nan 8.290 nan 0.000 0.518 334 G N -0.171 108.142 108.800 -0.811 0.000 2.322 334 G HA2 0.317 4.277 3.960 -0.000 0.000 0.289 334 G HA3 0.317 4.277 3.960 -0.000 0.000 0.289 334 G C -1.228 173.461 174.900 -0.351 0.000 1.687 334 G CA -0.965 43.770 45.100 -0.608 0.000 0.944 334 G HN 0.705 nan 8.290 nan 0.000 0.718 335 I N 1.431 121.791 120.570 -0.351 0.000 2.389 335 I HA 0.568 4.738 4.170 -0.000 0.000 0.288 335 I C 0.665 176.646 176.117 -0.225 0.000 0.999 335 I CA -0.972 60.102 61.300 -0.375 0.000 1.129 335 I CB 2.040 39.621 38.000 -0.698 0.000 1.288 335 I HN 0.784 nan 8.210 nan 0.000 0.444 336 A N 4.599 127.298 122.820 -0.202 0.000 2.506 336 A HA 0.638 4.958 4.320 -0.000 0.000 0.320 336 A C 0.718 178.359 177.584 0.096 0.000 1.424 336 A CA -0.162 51.767 52.037 -0.178 0.000 1.044 336 A CB -0.243 18.553 19.000 -0.341 0.000 1.140 336 A HN 0.988 nan 8.150 nan 0.000 0.538 337 G N 1.583 110.619 108.800 0.393 0.000 4.765 337 G HA2 0.262 4.222 3.960 -0.000 0.000 0.276 337 G HA3 0.262 4.222 3.960 -0.000 0.000 0.276 337 G C 0.694 175.840 174.900 0.410 0.000 0.986 337 G CA 0.278 45.706 45.100 0.548 0.000 0.755 337 G HN 0.603 nan 8.290 nan 0.000 0.391 338 L N 0.483 121.820 121.223 0.191 0.000 2.129 338 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 338 L C 2.368 179.301 176.870 0.105 0.000 1.087 338 L CA 2.234 57.071 54.840 -0.005 0.000 0.757 338 L CB -0.060 41.689 42.059 -0.517 0.000 0.896 338 L HN 0.385 nan 8.230 nan 0.000 0.434 339 Q N -1.843 118.086 119.800 0.215 0.000 2.432 339 Q HA -0.014 4.325 4.340 -0.000 0.000 0.205 339 Q C 1.326 177.374 176.000 0.079 0.000 0.945 339 Q CA 0.888 56.729 55.803 0.064 0.000 0.924 339 Q CB 0.244 28.919 28.738 -0.105 0.000 1.016 339 Q HN 0.532 nan 8.270 nan 0.000 0.503 340 S N -0.680 115.103 115.700 0.139 0.000 2.539 340 S HA 0.128 4.598 4.470 -0.000 0.000 0.221 340 S C 0.479 175.062 174.600 -0.028 0.000 0.987 340 S CA -0.527 57.694 58.200 0.035 0.000 0.929 340 S CB 0.261 63.430 63.200 -0.052 0.000 0.832 340 S HN 0.328 nan 8.310 nan 0.000 0.492 347 D N 1.043 121.522 120.400 0.132 0.000 2.084 347 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 347 D C 1.839 178.134 176.300 -0.008 0.000 0.985 347 D CA 2.123 56.159 54.000 0.060 0.000 0.826 347 D CB 0.046 40.917 40.800 0.119 0.000 0.978 347 D HN 0.351 nan 8.370 nan 0.000 0.456 348 E N 0.166 120.414 120.200 0.080 0.000 2.072 348 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 348 E C 1.986 178.621 176.600 0.059 0.000 0.985 348 E CA 1.091 57.554 56.400 0.105 0.000 0.801 348 E CB -0.378 29.512 29.700 0.317 0.000 0.750 348 E HN 0.380 nan 8.360 nan 0.000 0.452 349 A N 0.733 123.652 122.820 0.165 0.000 1.850 349 A HA -0.032 4.288 4.320 -0.000 0.000 0.212 349 A C 2.566 180.163 177.584 0.021 0.000 1.208 349 A CA 1.121 53.273 52.037 0.193 0.000 0.609 349 A CB -0.529 18.616 19.000 0.242 0.000 0.860 349 A HN 0.105 nan 8.150 nan 0.000 0.448 350 V N -0.123 119.645 119.914 -0.243 0.000 2.300 350 V HA -0.204 3.916 4.120 -0.000 0.000 0.241 350 V C 2.619 178.511 176.094 -0.336 0.000 1.034 350 V CA 1.896 63.962 62.300 -0.391 0.000 1.021 350 V CB -1.051 30.211 31.823 -0.936 0.000 0.662 350 V HN 0.567 nan 8.190 nan 0.000 0.458 351 Q N -0.069 119.483 119.800 -0.413 0.000 2.020 351 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 351 Q C 2.352 178.272 176.000 -0.133 0.000 0.982 351 Q CA 1.722 57.390 55.803 -0.224 0.000 0.838 351 Q CB -0.147 28.503 28.738 -0.148 0.000 0.899 351 Q HN 0.436 nan 8.270 nan 0.000 0.423 352 K N 0.317 120.644 120.400 -0.121 0.000 2.044 352 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 352 K C 1.638 178.150 176.600 -0.147 0.000 1.049 352 K CA 1.082 57.298 56.287 -0.118 0.000 0.945 352 K CB 0.219 32.646 32.500 -0.122 0.000 0.724 352 K HN -0.026 nan 8.250 nan 0.000 0.440 353 R N -0.316 120.100 120.500 -0.141 0.000 2.432 353 R HA 0.240 4.580 4.340 -0.000 0.000 0.260 353 R C 0.166 176.445 176.300 -0.035 0.000 0.935 353 R CA 0.257 56.273 56.100 -0.140 0.000 1.080 353 R CB 0.904 31.095 30.300 -0.183 0.000 1.155 353 R HN 0.300 nan 8.270 nan 0.000 0.531 357 L N 0.827 122.097 121.223 0.080 0.000 2.046 357 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 357 L C -1.209 175.779 176.870 0.196 0.000 1.077 357 L CA 0.839 55.768 54.840 0.148 0.000 0.747 357 L CB -1.442 40.693 42.059 0.127 0.000 0.896 357 L HN 0.538 nan 8.230 nan 0.000 0.432 361 G N 1.384 110.221 108.800 0.062 0.000 2.418 361 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 361 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 361 G C 1.433 176.274 174.900 -0.098 0.000 1.158 361 G CA 1.336 46.426 45.100 -0.016 0.000 0.771 361 G HN 0.239 nan 8.290 nan 0.000 0.545 362 K N -0.053 120.309 120.400 -0.064 0.000 2.026 362 K HA 0.104 4.424 4.320 -0.000 0.000 0.208 362 K C 1.556 178.090 176.600 -0.109 0.000 1.048 362 K CA 0.256 56.504 56.287 -0.064 0.000 0.929 362 K CB -0.583 31.894 32.500 -0.038 0.000 0.713 362 K HN 0.306 nan 8.250 nan 0.000 0.439 366 T N 1.925 116.463 114.554 -0.025 0.000 2.684 366 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 366 T C 1.707 176.400 174.700 -0.012 0.000 1.036 366 T CA 1.860 63.953 62.100 -0.011 0.000 1.148 366 T CB -0.450 68.413 68.868 -0.008 0.000 0.863 366 T HN 0.459 nan 8.240 nan 0.000 0.436 367 N N 1.558 120.245 118.700 -0.021 0.000 2.120 367 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 367 N C 2.158 177.658 175.510 -0.015 0.000 1.024 367 N CA 1.365 54.402 53.050 -0.023 0.000 0.852 367 N CB -0.694 37.779 38.487 -0.023 0.000 1.003 367 N HN 0.463 nan 8.380 nan 0.000 0.424 368 A N 0.941 123.778 122.820 0.028 0.000 1.902 368 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 368 A C 2.368 180.031 177.584 0.132 0.000 1.181 368 A CA 1.886 53.993 52.037 0.116 0.000 0.623 368 A CB -0.832 18.251 19.000 0.138 0.000 0.818 368 A HN 0.315 nan 8.150 nan 0.000 0.443 369 A N 0.102 122.961 122.820 0.065 0.000 1.877 369 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 369 A C 1.819 179.417 177.584 0.024 0.000 1.186 369 A CA 1.911 53.980 52.037 0.053 0.000 0.620 369 A CB -0.586 18.428 19.000 0.023 0.000 0.822 369 A HN 0.477 nan 8.150 nan 0.000 0.443 370 D N 0.025 120.416 120.400 -0.015 0.000 2.097 370 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 370 D C 1.933 178.167 176.300 -0.110 0.000 0.984 370 D CA 1.241 55.213 54.000 -0.046 0.000 0.826 370 D CB -0.391 40.382 40.800 -0.046 0.000 0.973 370 D HN 0.515 nan 8.370 nan 0.000 0.460 371 I N -0.056 120.394 120.570 -0.199 0.000 2.208 371 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 371 I C 1.462 177.223 176.117 -0.593 0.000 1.097 371 I CA 1.032 62.066 61.300 -0.444 0.000 1.363 371 I CB -0.189 37.399 38.000 -0.687 0.000 1.051 371 I HN -0.101 nan 8.210 nan 0.000 0.413 372 F N 0.566 120.465 119.950 -0.084 0.000 2.693 372 F HA 0.324 4.851 4.527 -0.000 0.000 0.303 372 F C 1.624 177.389 175.800 -0.059 0.000 1.097 372 F CA 0.196 58.146 58.000 -0.084 0.000 1.330 372 F CB -0.198 38.737 39.000 -0.109 0.000 1.067 372 F HN 0.124 nan 8.300 nan 0.000 0.565 373 G N 1.283 110.108 108.800 0.042 0.000 2.221 373 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.265 373 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.265 373 G C 0.108 175.030 174.900 0.036 0.000 1.041 373 G CA -0.185 44.932 45.100 0.028 0.000 0.807 373 G HN 0.355 nan 8.290 nan 0.000 0.502 374 L N 0.463 121.713 121.223 0.046 0.000 2.422 374 L HA 0.267 4.607 4.340 -0.000 0.000 0.256 374 L C 1.862 178.741 176.870 0.015 0.000 1.202 374 L CA 0.014 54.871 54.840 0.029 0.000 1.119 374 L CB 0.757 42.835 42.059 0.032 0.000 1.383 374 L HN 0.442 nan 8.230 nan 0.000 0.411 375 Q N 0.829 120.636 119.800 0.012 0.000 2.248 375 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 375 Q C 1.510 177.512 176.000 0.004 0.000 0.984 375 Q CA 1.540 57.347 55.803 0.008 0.000 0.875 375 Q CB 0.300 29.044 28.738 0.010 0.000 0.910 375 Q HN 0.607 nan 8.270 nan 0.000 0.433 376 Q N -0.322 119.477 119.800 -0.001 0.000 2.392 376 Q HA 0.105 4.445 4.340 -0.000 0.000 0.203 376 Q C -0.102 175.885 176.000 -0.021 0.000 0.917 376 Q CA 0.538 56.335 55.803 -0.011 0.000 0.939 376 Q CB 0.703 29.431 28.738 -0.016 0.000 1.063 376 Q HN 0.094 nan 8.270 nan 0.000 0.516 377 K N -1.468 118.923 120.400 -0.015 0.000 2.280 377 K HA 0.570 4.890 4.320 -0.000 0.000 0.234 377 K C 0.678 177.273 176.600 -0.007 0.000 1.028 377 K CA 0.223 56.498 56.287 -0.021 0.000 0.882 377 K CB 1.067 33.556 32.500 -0.019 0.000 1.194 377 K HN 0.023 nan 8.250 nan 0.000 0.458 378 G N 0.561 109.356 108.800 -0.008 0.000 2.184 378 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 378 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 378 G C -0.520 174.392 174.900 0.020 0.000 0.975 378 G CA 0.901 46.003 45.100 0.004 0.000 0.642 378 G HN 0.592 nan 8.290 nan 0.000 0.536 379 R N -1.076 119.441 120.500 0.028 0.000 2.643 379 R HA 0.690 5.030 4.340 -0.000 0.000 0.269 379 R C -0.665 175.683 176.300 0.079 0.000 1.037 379 R CA -1.341 54.790 56.100 0.052 0.000 0.894 379 R CB 1.036 31.358 30.300 0.037 0.000 1.238 379 R HN 0.121 nan 8.270 nan 0.000 0.459 380 I N 2.338 122.978 120.570 0.116 0.000 2.278 380 I HA 0.493 4.663 4.170 -0.000 0.000 0.296 380 I C -0.245 175.928 176.117 0.092 0.000 1.121 380 I CA -0.104 61.293 61.300 0.161 0.000 1.267 380 I CB 0.873 38.979 38.000 0.177 0.000 1.447 380 I HN 0.811 nan 8.210 nan 0.000 0.509 381 A N 7.518 130.384 122.820 0.077 0.000 2.604 381 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 381 A C -2.882 174.726 177.584 0.039 0.000 1.067 381 A CA -1.512 50.552 52.037 0.046 0.000 0.683 381 A CB 1.364 20.385 19.000 0.035 0.000 1.281 381 A HN 0.299 nan 8.150 nan 0.000 0.407 382 P HA 0.299 nan 4.420 nan 0.000 0.262 382 P C 1.093 178.408 177.300 0.023 0.000 1.182 382 P CA 2.330 65.443 63.100 0.022 0.000 0.761 382 P CB 0.583 32.295 31.700 0.020 0.000 0.795 383 G N 1.317 110.131 108.800 0.023 0.000 2.217 383 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 383 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 383 G C 0.277 175.185 174.900 0.013 0.000 0.990 383 G CA 0.030 45.143 45.100 0.020 0.000 0.627 383 G HN 0.492 nan 8.290 nan 0.000 0.522 384 K N 1.201 121.608 120.400 0.012 0.000 2.109 384 K HA 0.573 4.893 4.320 -0.000 0.000 0.243 384 K C 0.035 176.619 176.600 -0.026 0.000 1.006 384 K CA -0.806 55.480 56.287 -0.003 0.000 0.917 384 K CB 0.310 32.813 32.500 0.004 0.000 1.081 384 K HN 0.123 nan 8.250 nan 0.000 0.468 385 D N 0.684 121.050 120.400 -0.056 0.000 2.455 385 D HA 0.103 4.743 4.640 -0.000 0.000 0.241 385 D C -0.429 175.751 176.300 -0.201 0.000 1.138 385 D CA 0.271 54.210 54.000 -0.102 0.000 0.877 385 D CB 0.605 41.342 40.800 -0.105 0.000 1.187 385 D HN 0.469 nan 8.370 nan 0.000 0.451 386 A N 3.191 125.864 122.820 -0.245 0.000 2.981 386 A HA 0.161 4.481 4.320 -0.000 0.000 0.280 386 A C -0.583 176.431 177.584 -0.951 0.000 1.743 386 A CA -0.384 51.331 52.037 -0.536 0.000 1.430 386 A CB -0.268 18.643 19.000 -0.148 0.000 1.085 386 A HN 0.272 nan 8.150 nan 0.000 0.597 387 D N 1.376 121.170 120.400 -1.010 0.000 2.381 387 D HA 0.657 5.297 4.640 -0.000 0.000 0.235 387 D C -0.601 175.259 176.300 -0.734 0.000 1.068 387 D CA 0.288 53.879 54.000 -0.683 0.000 0.832 387 D CB 1.056 41.676 40.800 -0.300 0.000 1.101 387 D HN 0.266 nan 8.370 nan 0.000 0.515 388 F N 0.023 120.007 119.950 0.057 0.000 2.650 388 F HA 0.643 5.170 4.527 -0.000 0.000 0.320 388 F C -0.293 175.572 175.800 0.108 0.000 1.091 388 F CA -1.192 56.881 58.000 0.121 0.000 0.962 388 F CB 1.442 40.588 39.000 0.243 0.000 1.363 388 F HN -0.075 nan 8.300 nan 0.000 0.482 389 V N 1.752 121.913 119.914 0.413 0.000 2.623 389 V HA 0.424 4.544 4.120 -0.000 0.000 0.304 389 V C -1.282 175.079 176.094 0.444 0.000 1.054 389 V CA -0.725 61.747 62.300 0.286 0.000 0.882 389 V CB 1.818 33.752 31.823 0.186 0.000 1.002 389 V HN 0.452 nan 8.190 nan 0.000 0.424 390 F N 4.729 124.694 119.950 0.024 0.000 2.410 390 F HA 0.633 5.160 4.527 -0.000 0.000 0.349 390 F C 0.234 175.980 175.800 -0.089 0.000 1.117 390 F CA -1.475 56.500 58.000 -0.040 0.000 1.104 390 F CB 1.138 40.111 39.000 -0.046 0.000 1.122 390 F HN 0.231 nan 8.300 nan 0.000 0.483 391 I N 3.353 123.913 120.570 -0.017 0.000 2.474 391 I HA 0.258 4.428 4.170 -0.000 0.000 0.294 391 I C -0.184 175.811 176.117 -0.203 0.000 1.005 391 I CA -0.951 60.228 61.300 -0.202 0.000 1.113 391 I CB 1.712 39.372 38.000 -0.566 0.000 1.289 391 I HN 0.287 nan 8.210 nan 0.000 0.436 392 Q N 7.727 127.441 119.800 -0.143 0.000 2.465 392 Q HA 0.368 4.708 4.340 -0.000 0.000 0.237 392 Q C -2.395 173.566 176.000 -0.064 0.000 1.051 392 Q CA -1.987 53.768 55.803 -0.081 0.000 0.874 392 Q CB 1.198 29.917 28.738 -0.032 0.000 1.207 392 Q HN 0.276 nan 8.270 nan 0.000 0.508 393 P HA -0.005 nan 4.420 nan 0.000 0.272 393 P C -0.509 176.846 177.300 0.092 0.000 1.240 393 P CA -0.074 63.093 63.100 0.112 0.000 0.791 393 P CB 0.537 32.358 31.700 0.201 0.000 0.978 394 N N -1.370 117.400 118.700 0.118 0.000 2.667 394 N HA -0.175 4.565 4.740 -0.000 0.000 0.263 394 N C -0.552 174.998 175.510 0.067 0.000 1.038 394 N CA 0.996 54.093 53.050 0.078 0.000 0.749 394 N CB -1.671 36.848 38.487 0.053 0.000 0.892 394 N HN 0.453 nan 8.380 nan 0.000 0.546 395 S N -0.296 115.456 115.700 0.086 0.000 2.387 395 S HA 0.308 4.778 4.470 -0.000 0.000 0.211 395 S C -0.006 174.681 174.600 0.145 0.000 1.055 395 S CA -0.244 58.008 58.200 0.086 0.000 1.133 395 S CB 0.391 63.626 63.200 0.058 0.000 1.235 395 S HN 0.447 nan 8.310 nan 0.000 0.425 396 S N 3.044 118.828 115.700 0.140 0.000 2.686 396 S HA 0.934 5.404 4.470 -0.000 0.000 0.270 396 S C -0.558 174.216 174.600 0.289 0.000 1.194 396 S CA -0.394 57.913 58.200 0.178 0.000 0.990 396 S CB 0.886 64.137 63.200 0.084 0.000 1.029 396 S HN 1.506 nan 8.310 nan 0.000 0.560 397 Y N -3.508 116.814 120.300 0.037 0.000 2.661 397 Y HA 0.550 5.100 4.550 -0.000 0.000 0.339 397 Y C -2.190 173.737 175.900 0.044 0.000 1.186 397 Y CA -1.508 56.614 58.100 0.037 0.000 1.137 397 Y CB 0.250 38.731 38.460 0.035 0.000 1.354 397 Y HN 0.491 nan 8.280 nan 0.000 0.469 398 V N 4.177 124.080 119.914 -0.017 0.000 2.350 398 V HA 0.339 4.459 4.120 -0.000 0.000 0.276 398 V C -0.101 175.982 176.094 -0.019 0.000 1.028 398 V CA -0.651 61.582 62.300 -0.112 0.000 0.860 398 V CB 1.033 32.853 31.823 -0.004 0.000 0.990 398 V HN 0.804 nan 8.190 nan 0.000 0.453 399 L N 6.599 127.732 121.223 -0.149 0.000 2.525 399 L HA 0.408 4.748 4.340 -0.000 0.000 0.278 399 L C 0.605 177.543 176.870 0.114 0.000 1.218 399 L CA 1.185 56.077 54.840 0.087 0.000 0.878 399 L CB 0.866 42.966 42.059 0.067 0.000 1.127 399 L HN 0.949 nan 8.230 nan 0.000 0.492 400 T N 0.425 115.065 114.554 0.144 0.000 2.901 400 T HA 0.385 4.735 4.350 -0.000 0.000 0.293 400 T C 0.886 175.646 174.700 0.100 0.000 1.084 400 T CA -0.790 61.374 62.100 0.108 0.000 1.008 400 T CB 0.988 69.914 68.868 0.096 0.000 1.170 400 T HN 0.576 nan 8.240 nan 0.000 0.509 401 N N 1.698 120.451 118.700 0.088 0.000 2.091 401 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 401 N C 1.374 176.924 175.510 0.066 0.000 1.021 401 N CA 2.046 55.147 53.050 0.085 0.000 0.862 401 N CB -0.350 38.184 38.487 0.079 0.000 1.018 401 N HN 0.847 nan 8.380 nan 0.000 0.429 402 D N 0.486 120.922 120.400 0.061 0.000 2.350 402 D HA -0.118 4.522 4.640 -0.000 0.000 0.216 402 D C 0.615 176.939 176.300 0.040 0.000 0.968 402 D CA 0.665 54.693 54.000 0.048 0.000 0.894 402 D CB -0.210 40.619 40.800 0.048 0.000 0.909 402 D HN 0.231 nan 8.370 nan 0.000 0.520 403 D N 0.960 121.389 120.400 0.047 0.000 2.183 403 D HA 0.044 4.684 4.640 -0.000 0.000 0.205 403 D C 1.211 177.491 176.300 -0.033 0.000 0.962 403 D CA 0.082 54.103 54.000 0.035 0.000 0.849 403 D CB 0.289 41.142 40.800 0.088 0.000 0.978 403 D HN 0.287 nan 8.370 nan 0.000 0.488 404 L N 1.533 122.710 121.223 -0.078 0.000 2.506 404 L HA -0.022 4.317 4.340 -0.000 0.000 0.281 404 L C 1.404 178.131 176.870 -0.239 0.000 1.228 404 L CA 0.316 54.987 54.840 -0.281 0.000 0.850 404 L CB 0.503 42.411 42.059 -0.251 0.000 1.110 404 L HN -0.155 nan 8.230 nan 0.000 0.496 405 E N 0.939 120.912 120.200 -0.378 0.000 2.526 405 E HA 0.091 4.441 4.350 -0.000 0.000 0.208 405 E C -0.376 176.170 176.600 -0.089 0.000 0.997 405 E CA -0.117 56.173 56.400 -0.184 0.000 0.961 405 E CB 0.270 29.882 29.700 -0.147 0.000 1.030 405 E HN 0.363 nan 8.360 nan 0.000 0.483 406 Y N 0.971 121.280 120.300 0.016 0.000 2.459 406 Y HA -0.021 4.529 4.550 -0.000 0.000 0.349 406 Y C 1.985 177.861 175.900 -0.041 0.000 1.266 406 Y CA -0.258 57.857 58.100 0.026 0.000 1.483 406 Y CB 0.162 38.686 38.460 0.107 0.000 1.362 406 Y HN -0.091 nan 8.280 nan 0.000 0.628 407 R N 0.430 120.975 120.500 0.075 0.000 2.091 407 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 407 R C -0.453 175.636 176.300 -0.353 0.000 1.136 407 R CA 1.760 57.736 56.100 -0.206 0.000 0.959 407 R CB -0.418 29.679 30.300 -0.339 0.000 0.856 407 R HN 0.650 nan 8.270 nan 0.000 0.437 408 H N 0.270 119.410 119.070 0.117 0.000 2.539 408 H HA 0.268 4.824 4.556 -0.000 0.000 0.332 408 H C -0.554 174.878 175.328 0.175 0.000 1.031 408 H CA -0.939 55.165 56.048 0.093 0.000 1.206 408 H CB 1.745 31.529 29.762 0.036 0.000 1.446 408 H HN -0.099 nan 8.280 nan 0.000 0.496 409 K N 2.529 123.067 120.400 0.229 0.000 2.715 409 K HA 0.147 4.467 4.320 -0.000 0.000 0.248 409 K C -0.197 176.527 176.600 0.207 0.000 1.276 409 K CA -0.154 56.255 56.287 0.204 0.000 1.209 409 K CB -0.604 31.964 32.500 0.114 0.000 1.509 409 K HN 0.375 nan 8.250 nan 0.000 0.261 410 V N -2.978 117.095 119.914 0.265 0.000 2.876 410 V HA 0.856 4.976 4.120 -0.000 0.000 0.312 410 V C -0.511 175.711 176.094 0.214 0.000 1.085 410 V CA -0.775 61.634 62.300 0.182 0.000 0.945 410 V CB 2.311 34.196 31.823 0.104 0.000 1.017 410 V HN 0.147 nan 8.190 nan 0.000 0.428 411 S N 3.050 118.838 115.700 0.147 0.000 2.543 411 S HA 0.641 5.111 4.470 -0.000 0.000 0.274 411 S C -2.575 172.010 174.600 -0.024 0.000 1.149 411 S CA -0.342 57.924 58.200 0.110 0.000 0.866 411 S CB 2.470 65.863 63.200 0.322 0.000 1.111 411 S HN 0.788 nan 8.310 nan 0.000 0.457 412 P HA 0.032 nan 4.420 nan 0.000 0.234 412 P C 0.401 177.549 177.300 -0.254 0.000 1.167 412 P CA 0.699 63.630 63.100 -0.282 0.000 0.763 412 P CB -0.155 31.277 31.700 -0.448 0.000 0.835 413 Y N -0.646 119.697 120.300 0.072 0.000 2.500 413 Y HA 0.081 4.631 4.550 -0.000 0.000 0.270 413 Y C 1.538 177.473 175.900 0.059 0.000 1.134 413 Y CA -0.787 57.356 58.100 0.071 0.000 1.293 413 Y CB -0.869 37.647 38.460 0.094 0.000 1.063 413 Y HN -0.298 nan 8.280 nan 0.000 0.534 414 V N 0.663 120.681 119.914 0.173 0.000 2.694 414 V HA 0.215 4.335 4.120 -0.000 0.000 0.306 414 V C 1.353 177.503 176.094 0.092 0.000 1.054 414 V CA 1.360 63.737 62.300 0.128 0.000 1.161 414 V CB 0.265 32.152 31.823 0.108 0.000 0.916 414 V HN 0.688 nan 8.190 nan 0.000 0.490 415 G N 3.702 112.545 108.800 0.071 0.000 2.176 415 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 415 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 415 G C 0.193 175.115 174.900 0.037 0.000 0.979 415 G CA 0.346 45.476 45.100 0.050 0.000 0.641 415 G HN 0.857 nan 8.290 nan 0.000 0.530 416 R N 0.938 121.459 120.500 0.035 0.000 2.404 416 R HA 0.640 4.980 4.340 -0.000 0.000 0.291 416 R C -0.015 176.233 176.300 -0.086 0.000 1.025 416 R CA 0.045 56.156 56.100 0.017 0.000 0.991 416 R CB 0.593 30.945 30.300 0.088 0.000 1.053 416 R HN 0.013 nan 8.270 nan 0.000 0.479 417 T N 5.858 120.370 114.554 -0.070 0.000 2.729 417 T HA 0.373 4.723 4.350 -0.000 0.000 0.296 417 T C 0.082 174.696 174.700 -0.143 0.000 0.928 417 T CA -0.180 61.848 62.100 -0.119 0.000 1.045 417 T CB -0.069 68.772 68.868 -0.044 0.000 0.902 417 T HN 0.404 nan 8.240 nan 0.000 0.500 418 I N 2.688 123.081 120.570 -0.295 0.000 2.321 418 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 418 I C 1.506 177.603 176.117 -0.033 0.000 0.998 418 I CA -0.640 60.543 61.300 -0.196 0.000 1.227 418 I CB 1.553 39.342 38.000 -0.352 0.000 1.368 418 I HN 0.756 nan 8.210 nan 0.000 0.466 419 G N 4.814 113.643 108.800 0.048 0.000 2.776 419 G HA2 0.343 4.303 3.960 -0.000 0.000 0.209 419 G HA3 0.343 4.303 3.960 -0.000 0.000 0.209 419 G C 0.445 175.438 174.900 0.156 0.000 1.145 419 G CA 0.454 45.611 45.100 0.095 0.000 0.791 419 G HN 0.684 nan 8.290 nan 0.000 0.530 420 A N -0.450 122.490 122.820 0.199 0.000 2.594 420 A HA 0.879 5.199 4.320 -0.000 0.000 0.291 420 A C -0.767 176.920 177.584 0.172 0.000 1.105 420 A CA -0.952 51.189 52.037 0.172 0.000 0.694 420 A CB 1.519 20.639 19.000 0.201 0.000 1.291 420 A HN 0.215 nan 8.150 nan 0.000 0.410 421 R N 0.072 120.607 120.500 0.059 0.000 2.686 421 R HA 0.603 4.943 4.340 -0.000 0.000 0.283 421 R C -1.314 174.970 176.300 -0.026 0.000 0.978 421 R CA -0.570 55.539 56.100 0.016 0.000 0.897 421 R CB 2.166 32.437 30.300 -0.048 0.000 1.192 421 R HN 0.620 nan 8.270 nan 0.000 0.457 422 I N 2.245 122.812 120.570 -0.005 0.000 2.337 422 I HA 0.057 4.227 4.170 -0.000 0.000 0.291 422 I C 1.439 177.603 176.117 0.079 0.000 1.046 422 I CA 0.050 61.372 61.300 0.036 0.000 1.324 422 I CB 1.537 39.565 38.000 0.046 0.000 1.409 422 I HN 0.858 nan 8.210 nan 0.000 0.494 423 T N 2.104 116.690 114.554 0.053 0.000 3.033 423 T HA 0.192 4.542 4.350 -0.000 0.000 0.248 423 T C 0.658 175.291 174.700 -0.111 0.000 1.040 423 T CA 0.304 62.397 62.100 -0.011 0.000 1.133 423 T CB 0.314 69.194 68.868 0.020 0.000 0.895 423 T HN 0.324 nan 8.240 nan 0.000 0.465 424 K N 0.417 120.763 120.400 -0.090 0.000 2.502 424 K HA 0.663 4.983 4.320 -0.000 0.000 0.257 424 K C -1.653 174.844 176.600 -0.171 0.000 0.938 424 K CA -0.381 55.724 56.287 -0.303 0.000 0.819 424 K CB 2.627 34.654 32.500 -0.787 0.000 1.333 424 K HN 0.036 nan 8.250 nan 0.000 0.434 425 T N 2.591 117.070 114.554 -0.125 0.000 2.937 425 T HA 0.557 4.907 4.350 -0.000 0.000 0.297 425 T C -0.777 173.873 174.700 -0.083 0.000 0.991 425 T CA -0.531 61.552 62.100 -0.028 0.000 0.990 425 T CB 0.359 69.274 68.868 0.079 0.000 0.991 425 T HN 0.334 nan 8.240 nan 0.000 0.440 426 I N 3.948 124.479 120.570 -0.064 0.000 2.433 426 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 426 I C -0.916 175.143 176.117 -0.097 0.000 1.001 426 I CA -1.063 60.202 61.300 -0.059 0.000 1.119 426 I CB 1.962 39.992 38.000 0.050 0.000 1.289 426 I HN 0.223 nan 8.210 nan 0.000 0.438 427 L N 6.787 127.954 121.223 -0.094 0.000 2.376 427 L HA 0.489 4.829 4.340 -0.000 0.000 0.275 427 L C 0.153 176.955 176.870 -0.113 0.000 0.987 427 L CA -0.600 54.170 54.840 -0.116 0.000 0.828 427 L CB 1.185 43.202 42.059 -0.070 0.000 1.249 427 L HN 0.745 nan 8.230 nan 0.000 0.409 428 R N 3.894 124.302 120.500 -0.154 0.000 3.516 428 R HA -0.214 4.126 4.340 -0.000 0.000 0.271 428 R C 0.989 177.246 176.300 -0.072 0.000 1.098 428 R CA 1.255 57.287 56.100 -0.113 0.000 0.732 428 R CB -1.465 28.788 30.300 -0.078 0.000 1.152 428 R HN 1.347 nan 8.270 nan 0.000 0.455 429 G N -1.862 106.894 108.800 -0.073 0.000 2.217 429 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 429 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 429 G C -0.312 174.599 174.900 0.017 0.000 0.990 429 G CA 0.217 45.324 45.100 0.011 0.000 0.627 429 G HN 0.458 nan 8.290 nan 0.000 0.522 430 D N 0.292 120.682 120.400 -0.016 0.000 2.248 430 D HA 0.517 5.157 4.640 -0.000 0.000 0.246 430 D C 0.325 176.600 176.300 -0.041 0.000 1.027 430 D CA -0.410 53.578 54.000 -0.020 0.000 0.853 430 D CB 2.272 43.060 40.800 -0.020 0.000 1.243 430 D HN 0.080 nan 8.370 nan 0.000 0.462 431 V N 2.898 122.775 119.914 -0.061 0.000 2.470 431 V HA 0.065 4.185 4.120 -0.000 0.000 0.276 431 V C 1.536 177.585 176.094 -0.076 0.000 1.040 431 V CA 0.104 62.340 62.300 -0.108 0.000 1.008 431 V CB 0.506 32.236 31.823 -0.155 0.000 0.990 431 V HN 0.488 nan 8.190 nan 0.000 0.477 432 I N 2.162 122.701 120.570 -0.051 0.000 4.181 432 I HA 0.405 4.575 4.170 -0.000 0.000 0.331 432 I C 0.158 176.274 176.117 -0.001 0.000 1.312 432 I CA 0.128 61.441 61.300 0.022 0.000 1.146 432 I CB 0.425 38.473 38.000 0.080 0.000 1.074 432 I HN 0.505 nan 8.210 nan 0.000 0.402 433 Y N 1.897 122.042 120.300 -0.257 0.000 2.433 433 Y HA 0.610 5.160 4.550 -0.000 0.000 0.337 433 Y C -2.094 173.584 175.900 -0.370 0.000 1.026 433 Y CA -1.379 56.427 58.100 -0.489 0.000 1.037 433 Y CB 1.534 39.696 38.460 -0.497 0.000 1.245 433 Y HN 0.051 nan 8.280 nan 0.000 0.443 434 D N 6.003 125.586 120.400 -1.362 0.000 2.863 434 D HA 0.154 4.794 4.640 -0.000 0.000 0.245 434 D C 0.453 176.047 176.300 -1.177 0.000 1.211 434 D CA -0.383 53.029 54.000 -0.980 0.000 0.888 434 D CB 1.949 42.433 40.800 -0.525 0.000 1.483 434 D HN 0.879 nan 8.370 nan 0.000 0.533 435 I N 2.930 123.004 120.570 -0.828 0.000 2.657 435 I HA -0.208 3.962 4.170 -0.000 0.000 0.261 435 I C 1.207 177.144 176.117 -0.301 0.000 1.212 435 I CA 1.426 62.451 61.300 -0.458 0.000 1.453 435 I CB 0.343 38.230 38.000 -0.188 0.000 1.092 435 I HN 0.421 nan 8.210 nan 0.000 0.452 436 E N -0.720 119.302 120.200 -0.298 0.000 2.290 436 E HA -0.088 4.262 4.350 -0.000 0.000 0.199 436 E C 1.565 178.059 176.600 -0.176 0.000 0.912 436 E CA 0.148 56.435 56.400 -0.187 0.000 0.924 436 E CB 0.138 29.753 29.700 -0.142 0.000 0.901 436 E HN 0.487 nan 8.360 nan 0.000 0.487 437 Q N 0.299 119.960 119.800 -0.232 0.000 2.247 437 Q HA 0.126 4.466 4.340 -0.000 0.000 0.211 437 Q C 0.678 176.568 176.000 -0.182 0.000 0.861 437 Q CA 0.466 56.166 55.803 -0.172 0.000 0.949 437 Q CB 0.595 29.242 28.738 -0.151 0.000 1.115 437 Q HN 0.289 nan 8.270 nan 0.000 0.507 438 G N 1.227 109.847 108.800 -0.299 0.000 2.536 438 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.280 438 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.280 438 G C -0.466 174.161 174.900 -0.455 0.000 1.152 438 G CA 0.093 45.033 45.100 -0.267 0.000 0.970 438 G HN 0.316 nan 8.290 nan 0.000 0.549 439 F N 3.538 123.496 119.950 0.012 0.000 2.318 439 F HA 0.430 4.957 4.527 -0.000 0.000 0.356 439 F C -0.445 175.346 175.800 -0.016 0.000 1.109 439 F CA -1.171 56.844 58.000 0.025 0.000 1.234 439 F CB 1.403 40.435 39.000 0.053 0.000 1.545 439 F HN 0.247 nan 8.300 nan 0.000 0.534 440 P HA -0.142 nan 4.420 nan 0.000 0.220 440 P C 0.325 177.638 177.300 0.022 0.000 1.144 440 P CA 1.250 64.347 63.100 -0.005 0.000 0.800 440 P CB 0.265 31.925 31.700 -0.068 0.000 0.772 441 V N -4.885 115.059 119.914 0.050 0.000 3.158 441 V HA 0.873 4.993 4.120 -0.000 0.000 0.311 441 V C -0.290 175.833 176.094 0.049 0.000 1.181 441 V CA -1.315 61.006 62.300 0.036 0.000 1.054 441 V CB 1.147 32.980 31.823 0.017 0.000 1.085 441 V HN 0.070 nan 8.190 nan 0.000 0.446 442 A N 1.279 124.113 122.820 0.023 0.000 2.332 442 A HA 0.718 5.038 4.320 -0.000 0.000 0.258 442 A C -2.132 175.456 177.584 0.007 0.000 1.087 442 A CA -1.468 50.576 52.037 0.013 0.000 0.802 442 A CB -0.622 18.378 19.000 -0.000 0.000 1.042 442 A HN 0.911 nan 8.150 nan 0.000 0.489 443 P HA -0.016 nan 4.420 nan 0.000 0.256 443 P C -0.307 176.971 177.300 -0.037 0.000 1.173 443 P CA 0.527 63.612 63.100 -0.025 0.000 0.768 443 P CB 0.531 32.204 31.700 -0.045 0.000 0.758 444 K N 3.286 123.665 120.400 -0.035 0.000 2.355 444 K HA 0.188 4.508 4.320 -0.000 0.000 0.198 444 K C 0.941 177.495 176.600 -0.077 0.000 1.039 444 K CA 0.097 56.356 56.287 -0.046 0.000 1.075 444 K CB -0.047 32.437 32.500 -0.028 0.000 0.870 444 K HN 0.434 nan 8.250 nan 0.000 0.540 445 G N 0.793 109.533 108.800 -0.099 0.000 2.544 445 G HA2 0.257 4.217 3.960 -0.000 0.000 0.242 445 G HA3 0.257 4.217 3.960 -0.000 0.000 0.242 445 G C -0.978 173.792 174.900 -0.217 0.000 1.247 445 G CA -0.310 44.701 45.100 -0.149 0.000 0.840 445 G HN 0.407 nan 8.290 nan 0.000 0.578 446 Q N -0.532 119.125 119.800 -0.238 0.000 2.421 446 Q HA 0.430 4.769 4.340 -0.000 0.000 0.280 446 Q C -1.345 174.461 176.000 -0.322 0.000 1.085 446 Q CA -0.795 54.849 55.803 -0.265 0.000 0.807 446 Q CB 2.393 31.048 28.738 -0.137 0.000 1.405 446 Q HN 0.457 nan 8.270 nan 0.000 0.419 447 F N 1.111 120.960 119.950 -0.168 0.000 2.418 447 F HA 0.330 4.857 4.527 -0.000 0.000 0.341 447 F C 0.280 175.992 175.800 -0.147 0.000 1.120 447 F CA -0.139 57.756 58.000 -0.175 0.000 1.232 447 F CB 0.543 39.325 39.000 -0.364 0.000 1.175 447 F HN 0.261 nan 8.300 nan 0.000 0.569 448 I N 4.600 125.228 120.570 0.097 0.000 2.378 448 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 448 I C -0.962 175.169 176.117 0.024 0.000 0.992 448 I CA -0.478 60.839 61.300 0.029 0.000 1.154 448 I CB 1.300 39.302 38.000 0.004 0.000 1.315 448 I HN 0.273 nan 8.210 nan 0.000 0.448 449 L N 6.180 127.399 121.223 -0.007 0.000 2.376 449 L HA 0.514 4.854 4.340 -0.000 0.000 0.275 449 L C -0.543 176.240 176.870 -0.145 0.000 0.987 449 L CA -0.873 53.929 54.840 -0.065 0.000 0.828 449 L CB 1.853 43.898 42.059 -0.024 0.000 1.249 449 L HN 0.404 nan 8.230 nan 0.000 0.409 450 K N 2.174 122.427 120.400 -0.245 0.000 2.123 450 K HA 0.612 4.932 4.320 -0.000 0.000 0.259 450 K C -0.715 175.578 176.600 -0.512 0.000 0.960 450 K CA -0.489 55.656 56.287 -0.237 0.000 0.872 450 K CB 0.977 33.422 32.500 -0.092 0.000 1.079 450 K HN 0.388 nan 8.250 nan 0.000 0.440 451 H N 0.000 119.083 119.070 0.022 0.000 2.539 451 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 451 H CA 0.000 56.062 56.048 0.023 0.000 1.023 451 H CB 0.000 29.773 29.762 0.019 0.000 1.292 451 H HN 0.000 nan 8.280 nan 0.000 0.496