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 2ii6_1_A DATA FIRST_RESID 25 DATA SEQUENCE MKTITLYLDP ASLPALNQLM DFTQNNEDKT HPRIFGLSRF KIPDNIITQY DATA SEQUENCE QNIHFVELKD NRPTEALFTI LDQYPGNIEL NIHLNIAHSV QLIRPILAYR DATA SEQUENCE FKHLDRVSIQ QLNLYDNGSM EYVDLEKEEN KDISAEIKQA EKQLSHYLLT DATA SEQUENCE GKIKFDNPTI ARYVWQSAFP VKYHFLSTDY FEKAEFLQPL KEYLAENYQK DATA SEQUENCE MDWTAYQQLT PEQQAFYLTL VGFNDEVKQS LEVQQAKFIF TGTTTWEGNT DATA SEQUENCE DVREYYAQQQ LNLLNHFTQA EGDLFIGDHY KIYFKGHPRG GEINDYILNN DATA SEQUENCE AKNITNIPAN ISFEVLMMTG LLPDKVGGVA SSLYFSLPKE KISHIIFTSN DATA SEQUENCE KQVKSKEDAL NNPYVKVMRR LGIIDESQVI FWDSLKQLGG GLE 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 25 M HA 0.000 nan 4.480 nan 0.000 0.227 25 M C 0.000 176.288 176.300 -0.020 0.000 1.140 25 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 25 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 26 K N 1.433 121.810 120.400 -0.039 0.000 2.464 26 K HA 0.920 5.172 4.320 -0.113 0.000 0.253 26 K C -0.855 175.666 176.600 -0.131 0.000 0.933 26 K CA -0.243 55.999 56.287 -0.075 0.000 0.801 26 K CB 2.402 34.865 32.500 -0.062 0.000 1.271 26 K HN 0.900 nan 8.250 nan 0.000 0.430 27 T N 3.975 118.431 114.554 -0.162 0.000 2.845 27 T HA 0.440 4.722 4.350 -0.113 0.000 0.288 27 T C -0.096 174.385 174.700 -0.365 0.000 0.980 27 T CA -0.468 61.529 62.100 -0.172 0.000 1.071 27 T CB 0.286 69.157 68.868 0.005 0.000 0.941 27 T HN 0.440 nan 8.240 nan 0.000 0.487 28 I N 2.297 122.675 120.570 -0.321 0.000 2.433 28 I HA 0.318 4.420 4.170 -0.113 0.000 0.292 28 I C 0.199 176.160 176.117 -0.260 0.000 1.001 28 I CA -0.724 60.337 61.300 -0.399 0.000 1.119 28 I CB 2.032 39.730 38.000 -0.502 0.000 1.289 28 I HN 0.480 nan 8.210 nan 0.000 0.438 29 T N 7.049 121.461 114.554 -0.236 0.000 2.767 29 T HA 0.595 4.878 4.350 -0.113 0.000 0.284 29 T C -0.391 173.924 174.700 -0.641 0.000 0.973 29 T CA -0.399 61.474 62.100 -0.378 0.000 0.996 29 T CB 0.760 69.399 68.868 -0.382 0.000 0.927 29 T HN 0.145 nan 8.240 nan 0.000 0.456 30 L N 3.796 124.678 121.223 -0.568 0.000 2.322 30 L HA 0.491 4.763 4.340 -0.113 0.000 0.281 30 L C -0.983 175.577 176.870 -0.518 0.000 1.014 30 L CA -0.678 53.855 54.840 -0.513 0.000 0.815 30 L CB 0.892 42.763 42.059 -0.313 0.000 1.247 30 L HN 0.578 nan 8.230 nan 0.000 0.421 31 Y N 4.280 124.380 120.300 -0.334 0.000 2.464 31 Y HA 0.582 5.063 4.550 -0.115 0.000 0.326 31 Y C -0.501 175.336 175.900 -0.105 0.000 0.969 31 Y CA -0.676 57.269 58.100 -0.258 0.000 1.270 31 Y CB 0.852 39.034 38.460 -0.463 0.000 1.103 31 Y HN 0.331 nan 8.280 nan 0.000 0.491 32 L N 3.665 124.955 121.223 0.111 0.000 2.313 32 L HA 0.660 4.933 4.340 -0.113 0.000 0.283 32 L C -0.936 176.007 176.870 0.122 0.000 1.013 32 L CA -0.627 54.268 54.840 0.092 0.000 0.816 32 L CB 1.971 44.054 42.059 0.041 0.000 1.236 32 L HN 0.447 nan 8.230 nan 0.000 0.419 33 D N 3.752 124.227 120.400 0.125 0.000 2.726 33 D HA 0.195 4.767 4.640 -0.113 0.000 0.203 33 D C -2.326 174.050 176.300 0.127 0.000 1.297 33 D CA -0.867 53.217 54.000 0.140 0.000 0.863 33 D CB 2.499 43.386 40.800 0.146 0.000 1.669 33 D HN 0.088 nan 8.370 nan 0.000 0.561 34 P HA 0.140 nan 4.420 nan 0.000 0.231 34 P C 0.301 177.648 177.300 0.078 0.000 1.168 34 P CA 0.375 63.498 63.100 0.039 0.000 0.779 34 P CB 0.523 32.168 31.700 -0.092 0.000 0.844 35 A N -0.273 122.630 122.820 0.139 0.000 3.696 35 A HA 0.571 4.824 4.320 -0.113 0.000 0.156 35 A C 1.744 179.454 177.584 0.211 0.000 1.732 35 A CA 0.306 52.437 52.037 0.156 0.000 1.004 35 A CB -0.250 18.866 19.000 0.192 0.000 1.799 35 A HN -0.037 nan 8.150 nan 0.000 0.665 36 S N -1.989 113.844 115.700 0.222 0.000 2.891 36 S HA 0.100 4.502 4.470 -0.113 0.000 0.247 36 S C 1.725 176.468 174.600 0.239 0.000 1.063 36 S CA 0.533 58.925 58.200 0.321 0.000 0.857 36 S CB -0.434 62.913 63.200 0.246 0.000 0.800 36 S HN 0.498 nan 8.310 nan 0.000 0.540 37 L N 3.611 124.949 121.223 0.192 0.000 2.017 37 L HA 0.064 4.336 4.340 -0.113 0.000 0.208 37 L C -1.454 175.448 176.870 0.054 0.000 1.073 37 L CA 2.091 57.026 54.840 0.158 0.000 0.745 37 L CB -1.463 40.730 42.059 0.223 0.000 0.894 37 L HN 0.118 nan 8.230 nan 0.000 0.432 38 P HA -0.152 nan 4.420 nan 0.000 0.215 38 P C 1.580 178.753 177.300 -0.212 0.000 1.153 38 P CA 2.058 65.132 63.100 -0.043 0.000 0.853 38 P CB -0.214 31.572 31.700 0.143 0.000 0.788 39 A N -0.603 122.168 122.820 -0.083 0.000 1.933 39 A HA -0.176 4.076 4.320 -0.113 0.000 0.218 39 A C 2.198 179.542 177.584 -0.401 0.000 1.175 39 A CA 1.443 53.360 52.037 -0.199 0.000 0.628 39 A CB -1.679 17.286 19.000 -0.060 0.000 0.814 39 A HN 0.119 nan 8.150 nan 0.000 0.444 40 L N -0.370 120.662 121.223 -0.318 0.000 2.083 40 L HA -0.194 4.078 4.340 -0.113 0.000 0.209 40 L C 2.376 179.147 176.870 -0.164 0.000 1.083 40 L CA 1.221 55.920 54.840 -0.236 0.000 0.752 40 L CB -0.627 41.411 42.059 -0.036 0.000 0.899 40 L HN 0.478 nan 8.230 nan 0.000 0.433 41 N N -0.332 118.168 118.700 -0.333 0.000 2.171 41 N HA -0.168 4.504 4.740 -0.113 0.000 0.184 41 N C 1.857 177.041 175.510 -0.543 0.000 1.021 41 N CA 1.137 53.887 53.050 -0.500 0.000 0.854 41 N CB -0.010 37.943 38.487 -0.890 0.000 0.994 41 N HN 0.497 nan 8.380 nan 0.000 0.426 42 Q N 0.728 120.160 119.800 -0.613 0.000 2.079 42 Q HA 0.006 4.278 4.340 -0.113 0.000 0.200 42 Q C 2.276 177.910 176.000 -0.611 0.000 0.974 42 Q CA 0.786 56.219 55.803 -0.617 0.000 0.840 42 Q CB -0.053 28.396 28.738 -0.482 0.000 0.898 42 Q HN 0.334 nan 8.270 nan 0.000 0.430 43 L N -0.066 120.944 121.223 -0.354 0.000 2.131 43 L HA -0.204 4.068 4.340 -0.113 0.000 0.210 43 L C 2.466 179.409 176.870 0.122 0.000 1.092 43 L CA 0.622 55.412 54.840 -0.084 0.000 0.759 43 L CB -0.308 41.658 42.059 -0.154 0.000 0.903 43 L HN 0.341 nan 8.230 nan 0.000 0.435 44 M N 0.542 120.169 119.600 0.044 0.000 2.086 44 M HA -0.239 4.173 4.480 -0.113 0.000 0.261 44 M C 1.739 177.960 176.300 -0.132 0.000 1.067 44 M CA 1.973 57.187 55.300 -0.144 0.000 1.116 44 M CB -0.502 31.902 32.600 -0.326 0.000 1.348 44 M HN 0.156 nan 8.290 nan 0.000 0.407 45 D N -0.967 119.337 120.400 -0.160 0.000 2.116 45 D HA -0.243 4.329 4.640 -0.113 0.000 0.193 45 D C 1.802 178.096 176.300 -0.010 0.000 0.998 45 D CA 1.740 55.684 54.000 -0.093 0.000 0.836 45 D CB -0.289 40.448 40.800 -0.104 0.000 0.951 45 D HN 0.417 nan 8.370 nan 0.000 0.449 46 F N 0.928 120.741 119.950 -0.229 0.000 2.102 46 F HA -0.133 4.325 4.527 -0.114 0.000 0.298 46 F C 2.280 178.059 175.800 -0.035 0.000 1.105 46 F CA 1.653 59.600 58.000 -0.090 0.000 1.239 46 F CB -1.045 37.899 39.000 -0.094 0.000 0.991 46 F HN -0.081 nan 8.300 nan 0.000 0.474 47 T N 0.585 115.008 114.554 -0.218 0.000 2.684 47 T HA -0.262 4.020 4.350 -0.113 0.000 0.267 47 T C 1.897 176.406 174.700 -0.318 0.000 1.036 47 T CA 1.923 63.828 62.100 -0.325 0.000 1.148 47 T CB -0.401 68.485 68.868 0.030 0.000 0.863 47 T HN 0.412 nan 8.240 nan 0.000 0.436 48 Q N 0.623 120.309 119.800 -0.191 0.000 2.181 48 Q HA -0.037 4.235 4.340 -0.113 0.000 0.205 48 Q C 1.557 177.467 176.000 -0.151 0.000 0.980 48 Q CA 0.862 56.570 55.803 -0.159 0.000 0.862 48 Q CB -0.026 28.645 28.738 -0.111 0.000 0.905 48 Q HN 0.433 nan 8.270 nan 0.000 0.429 49 N N 0.775 119.392 118.700 -0.139 0.000 2.235 49 N HA -0.036 4.636 4.740 -0.113 0.000 0.209 49 N C 0.603 176.046 175.510 -0.113 0.000 1.122 49 N CA 0.117 53.109 53.050 -0.096 0.000 0.845 49 N CB 0.162 38.623 38.487 -0.042 0.000 1.004 49 N HN 0.351 nan 8.380 nan 0.000 0.499 50 N N 0.929 119.460 118.700 -0.282 0.000 2.571 50 N HA -0.124 4.548 4.740 -0.113 0.000 0.189 50 N C 1.115 176.568 175.510 -0.095 0.000 1.154 50 N CA 0.923 53.771 53.050 -0.337 0.000 0.907 50 N CB -0.315 37.593 38.487 -0.965 0.000 0.977 50 N HN 0.305 nan 8.380 nan 0.000 0.449 51 E N 0.240 120.384 120.200 -0.094 0.000 2.285 51 E HA -0.075 4.207 4.350 -0.113 0.000 0.194 51 E C 0.277 176.891 176.600 0.023 0.000 0.997 51 E CA 0.749 57.117 56.400 -0.053 0.000 0.845 51 E CB -0.512 29.146 29.700 -0.069 0.000 0.782 51 E HN 0.477 nan 8.360 nan 0.000 0.491 52 D N 0.338 120.784 120.400 0.076 0.000 2.393 52 D HA 0.088 4.660 4.640 -0.113 0.000 0.232 52 D C 0.507 176.975 176.300 0.281 0.000 1.192 52 D CA -0.290 53.792 54.000 0.137 0.000 0.882 52 D CB 0.901 41.772 40.800 0.118 0.000 1.038 52 D HN -0.003 nan 8.370 nan 0.000 0.499 53 K N 1.738 122.264 120.400 0.211 0.000 2.459 53 K HA 0.011 4.263 4.320 -0.113 0.000 0.193 53 K C 1.422 178.216 176.600 0.323 0.000 1.030 53 K CA 0.476 56.910 56.287 0.244 0.000 1.026 53 K CB 0.196 32.654 32.500 -0.069 0.000 0.809 53 K HN 0.491 nan 8.250 nan 0.000 0.504 54 T N -3.891 110.812 114.554 0.249 0.000 3.004 54 T HA 0.044 4.326 4.350 -0.113 0.000 0.266 54 T C 0.500 175.311 174.700 0.186 0.000 0.986 54 T CA -0.409 61.807 62.100 0.193 0.000 0.902 54 T CB -0.392 68.546 68.868 0.117 0.000 1.118 54 T HN 0.152 nan 8.240 nan 0.000 0.522 55 H N 4.237 123.382 119.070 0.126 0.000 3.157 55 H HA 0.240 4.728 4.556 -0.113 0.000 0.299 55 H C -2.642 172.707 175.328 0.036 0.000 0.961 55 H CA -0.880 55.207 56.048 0.064 0.000 1.428 55 H CB 0.341 30.135 29.762 0.054 0.000 1.459 55 H HN 0.108 nan 8.280 nan 0.000 0.566 56 P HA 0.092 nan 4.420 nan 0.000 0.267 56 P C -0.904 176.313 177.300 -0.139 0.000 1.205 56 P CA 0.431 63.429 63.100 -0.170 0.000 0.765 56 P CB 0.588 32.024 31.700 -0.440 0.000 0.828 57 R N 2.990 123.447 120.500 -0.073 0.000 2.604 57 R HA 0.607 4.879 4.340 -0.113 0.000 0.281 57 R C -0.747 175.378 176.300 -0.291 0.000 1.020 57 R CA -0.677 55.258 56.100 -0.275 0.000 0.899 57 R CB 1.944 32.057 30.300 -0.311 0.000 1.205 57 R HN 0.420 nan 8.270 nan 0.000 0.450 58 I N 3.311 123.593 120.570 -0.480 0.000 2.410 58 I HA 0.342 4.444 4.170 -0.113 0.000 0.286 58 I C -0.956 174.900 176.117 -0.435 0.000 1.009 58 I CA -0.535 60.560 61.300 -0.341 0.000 1.111 58 I CB 1.154 38.999 38.000 -0.259 0.000 1.262 58 I HN 0.392 nan 8.210 nan 0.000 0.443 59 F N 3.812 123.572 119.950 -0.316 0.000 2.385 59 F HA 0.511 4.969 4.527 -0.115 0.000 0.360 59 F C 0.990 176.788 175.800 -0.004 0.000 1.122 59 F CA -0.521 57.380 58.000 -0.164 0.000 1.090 59 F CB 1.830 40.654 39.000 -0.293 0.000 1.150 59 F HN 0.471 nan 8.300 nan 0.000 0.472 60 G N 5.609 114.522 108.800 0.188 0.000 4.928 60 G HA2 0.464 4.356 3.960 -0.113 0.000 0.321 60 G HA3 0.464 4.356 3.960 -0.113 0.000 0.321 60 G C -0.712 174.298 174.900 0.183 0.000 1.455 60 G CA -0.314 44.887 45.100 0.168 0.000 1.081 60 G HN 0.544 nan 8.290 nan 0.000 0.569 61 L N 1.485 122.856 121.223 0.246 0.000 2.360 61 L HA 0.188 4.460 4.340 -0.113 0.000 0.265 61 L C 1.491 178.498 176.870 0.227 0.000 1.066 61 L CA -0.537 54.452 54.840 0.248 0.000 0.929 61 L CB 1.210 43.438 42.059 0.281 0.000 1.306 61 L HN 0.240 nan 8.230 nan 0.000 0.434 62 S N 1.012 116.805 115.700 0.154 0.000 2.392 62 S HA -0.179 4.223 4.470 -0.113 0.000 0.232 62 S C 1.823 176.441 174.600 0.030 0.000 1.041 62 S CA 1.570 59.820 58.200 0.084 0.000 1.026 62 S CB -0.138 63.090 63.200 0.046 0.000 0.845 62 S HN 0.597 nan 8.310 nan 0.000 0.465 63 R N -0.600 119.910 120.500 0.017 0.000 2.300 63 R HA 0.215 4.487 4.340 -0.113 0.000 0.199 63 R C -0.716 175.260 176.300 -0.540 0.000 0.920 63 R CA 0.261 56.203 56.100 -0.264 0.000 1.046 63 R CB 0.150 30.226 30.300 -0.374 0.000 0.984 63 R HN 0.304 nan 8.270 nan 0.000 0.493 64 F N 0.873 120.813 119.950 -0.017 0.000 2.477 64 F HA 0.327 4.784 4.527 -0.117 0.000 0.335 64 F C 0.090 175.854 175.800 -0.059 0.000 1.130 64 F CA -1.035 56.937 58.000 -0.046 0.000 0.948 64 F CB 1.624 40.592 39.000 -0.054 0.000 1.154 64 F HN -0.348 nan 8.300 nan 0.000 0.439 65 K N 5.445 125.868 120.400 0.039 0.000 2.264 65 K HA 0.466 4.718 4.320 -0.113 0.000 0.277 65 K C -0.537 176.021 176.600 -0.071 0.000 1.067 65 K CA -0.340 55.917 56.287 -0.051 0.000 0.900 65 K CB 0.541 32.985 32.500 -0.093 0.000 1.124 65 K HN 0.680 nan 8.250 nan 0.000 0.469 66 I N 6.941 127.440 120.570 -0.119 0.000 2.533 66 I HA 0.071 4.173 4.170 -0.113 0.000 0.284 66 I C -1.852 174.173 176.117 -0.154 0.000 1.109 66 I CA -1.978 59.236 61.300 -0.144 0.000 1.412 66 I CB 0.628 38.531 38.000 -0.161 0.000 1.396 66 I HN 0.459 nan 8.210 nan 0.000 0.543 67 P HA -0.013 nan 4.420 nan 0.000 0.266 67 P C 0.259 177.513 177.300 -0.076 0.000 1.195 67 P CA 0.035 63.074 63.100 -0.101 0.000 0.768 67 P CB 0.671 32.316 31.700 -0.092 0.000 0.838 68 D N 2.333 122.690 120.400 -0.072 0.000 2.133 68 D HA -0.224 4.348 4.640 -0.113 0.000 0.195 68 D C 1.362 177.665 176.300 0.006 0.000 0.997 68 D CA 1.642 55.615 54.000 -0.045 0.000 0.840 68 D CB -0.173 40.599 40.800 -0.047 0.000 0.947 68 D HN 0.407 nan 8.370 nan 0.000 0.452 69 N N 0.044 118.746 118.700 0.002 0.000 2.515 69 N HA -0.098 4.574 4.740 -0.113 0.000 0.185 69 N C 1.312 176.863 175.510 0.069 0.000 1.109 69 N CA 0.500 53.566 53.050 0.028 0.000 0.903 69 N CB -0.139 38.355 38.487 0.012 0.000 0.969 69 N HN 0.286 nan 8.380 nan 0.000 0.450 70 I N 0.855 121.469 120.570 0.072 0.000 2.385 70 I HA 0.028 4.130 4.170 -0.113 0.000 0.244 70 I C 2.207 178.535 176.117 0.352 0.000 1.089 70 I CA 0.295 61.705 61.300 0.183 0.000 1.410 70 I CB -0.775 37.227 38.000 0.003 0.000 1.117 70 I HN 0.041 nan 8.210 nan 0.000 0.429 71 I N 1.450 122.164 120.570 0.240 0.000 2.145 71 I HA -0.358 3.744 4.170 -0.113 0.000 0.244 71 I C 2.446 178.741 176.117 0.297 0.000 1.075 71 I CA 2.293 63.772 61.300 0.299 0.000 1.332 71 I CB -0.749 37.361 38.000 0.185 0.000 1.033 71 I HN 0.331 nan 8.210 nan 0.000 0.410 72 T N -1.829 112.830 114.554 0.174 0.000 3.155 72 T HA -0.115 4.168 4.350 -0.113 0.000 0.264 72 T C 1.455 176.203 174.700 0.080 0.000 1.160 72 T CA 0.632 62.801 62.100 0.115 0.000 1.075 72 T CB -0.287 68.618 68.868 0.063 0.000 0.921 72 T HN 0.483 nan 8.240 nan 0.000 0.533 73 Q N -0.291 119.565 119.800 0.093 0.000 2.451 73 Q HA 0.156 4.428 4.340 -0.113 0.000 0.206 73 Q C -0.609 175.122 176.000 -0.449 0.000 0.947 73 Q CA 0.425 56.134 55.803 -0.156 0.000 0.937 73 Q CB 0.066 28.686 28.738 -0.197 0.000 1.025 73 Q HN 0.663 nan 8.270 nan 0.000 0.511 74 Y N -0.349 120.044 120.300 0.154 0.000 2.485 74 Y HA 0.492 4.975 4.550 -0.112 0.000 0.345 74 Y C 0.421 176.384 175.900 0.104 0.000 0.998 74 Y CA -0.861 57.335 58.100 0.160 0.000 1.059 74 Y CB 1.315 39.925 38.460 0.249 0.000 1.234 74 Y HN -0.147 nan 8.280 nan 0.000 0.461 75 Q N 0.666 120.599 119.800 0.221 0.000 2.257 75 Q HA 0.503 4.775 4.340 -0.113 0.000 0.262 75 Q C 0.010 176.082 176.000 0.121 0.000 0.997 75 Q CA -0.747 55.134 55.803 0.130 0.000 0.873 75 Q CB 0.614 29.406 28.738 0.090 0.000 1.312 75 Q HN 0.818 nan 8.270 nan 0.000 0.450 76 N N -0.749 117.965 118.700 0.025 0.000 2.754 76 N HA -0.154 4.518 4.740 -0.113 0.000 0.248 76 N C -0.532 174.888 175.510 -0.150 0.000 1.093 76 N CA 1.117 54.163 53.050 -0.007 0.000 0.699 76 N CB -1.407 37.195 38.487 0.192 0.000 1.016 76 N HN 0.861 nan 8.380 nan 0.000 0.552 77 I N 1.209 121.638 120.570 -0.236 0.000 2.354 77 I HA 0.213 4.315 4.170 -0.113 0.000 0.292 77 I C -0.090 175.800 176.117 -0.378 0.000 0.989 77 I CA -0.491 60.706 61.300 -0.172 0.000 1.188 77 I CB 0.577 38.608 38.000 0.053 0.000 1.342 77 I HN 0.059 nan 8.210 nan 0.000 0.457 78 H N 6.657 125.621 119.070 -0.178 0.000 2.797 78 H HA 0.485 4.972 4.556 -0.114 0.000 0.372 78 H C -1.546 173.515 175.328 -0.444 0.000 1.168 78 H CA -0.500 55.470 56.048 -0.130 0.000 1.163 78 H CB 2.090 31.829 29.762 -0.039 0.000 1.778 78 H HN 0.408 nan 8.280 nan 0.000 0.551 79 F N 0.407 120.494 119.950 0.228 0.000 2.556 79 F HA 0.395 4.853 4.527 -0.114 0.000 0.314 79 F C -0.193 175.674 175.800 0.112 0.000 1.106 79 F CA -0.840 57.258 58.000 0.164 0.000 0.911 79 F CB 2.274 41.337 39.000 0.104 0.000 1.190 79 F HN 0.146 nan 8.300 nan 0.000 0.448 80 V N 2.999 123.060 119.914 0.245 0.000 2.789 80 V HA 0.463 4.515 4.120 -0.113 0.000 0.311 80 V C -0.654 175.523 176.094 0.139 0.000 1.073 80 V CA -0.501 61.887 62.300 0.147 0.000 0.921 80 V CB 2.169 34.033 31.823 0.068 0.000 1.009 80 V HN 0.805 nan 8.190 nan 0.000 0.426 81 E N 4.587 124.848 120.200 0.102 0.000 2.349 81 E HA 0.451 4.733 4.350 -0.113 0.000 0.265 81 E C -1.016 175.621 176.600 0.062 0.000 1.064 81 E CA -0.385 56.063 56.400 0.079 0.000 0.886 81 E CB 1.329 31.064 29.700 0.059 0.000 1.036 81 E HN 0.522 nan 8.360 nan 0.000 0.413 82 L N 1.473 122.728 121.223 0.053 0.000 2.322 82 L HA 0.578 4.850 4.340 -0.113 0.000 0.279 82 L C 0.163 177.049 176.870 0.026 0.000 1.036 82 L CA -0.677 54.185 54.840 0.037 0.000 0.807 82 L CB 0.937 43.013 42.059 0.029 0.000 1.226 82 L HN 0.471 nan 8.230 nan 0.000 0.433 83 K N 0.915 121.330 120.400 0.025 0.000 2.507 83 K HA 0.362 4.614 4.320 -0.113 0.000 0.252 83 K C -0.279 176.332 176.600 0.018 0.000 0.943 83 K CA -0.718 55.581 56.287 0.021 0.000 0.808 83 K CB 0.895 33.412 32.500 0.028 0.000 1.142 83 K HN 0.711 nan 8.250 nan 0.000 0.426 84 D N 2.895 123.300 120.400 0.007 0.000 2.704 84 D HA -0.205 4.367 4.640 -0.113 0.000 0.232 84 D C -0.178 176.121 176.300 -0.001 0.000 1.183 84 D CA 1.647 55.650 54.000 0.005 0.000 0.647 84 D CB -0.888 39.926 40.800 0.024 0.000 1.013 84 D HN 0.867 nan 8.370 nan 0.000 0.415 85 N N -1.223 117.453 118.700 -0.040 0.000 2.753 85 N HA -0.252 4.420 4.740 -0.113 0.000 0.251 85 N C -0.141 175.379 175.510 0.018 0.000 1.097 85 N CA 1.117 54.127 53.050 -0.066 0.000 0.786 85 N CB -0.650 37.752 38.487 -0.142 0.000 1.137 85 N HN 0.587 nan 8.380 nan 0.000 0.566 86 R N 0.201 120.721 120.500 0.033 0.000 2.599 86 R HA 0.408 4.680 4.340 -0.113 0.000 0.295 86 R C -2.521 173.806 176.300 0.046 0.000 0.963 86 R CA -1.660 54.473 56.100 0.056 0.000 0.883 86 R CB 1.777 32.117 30.300 0.068 0.000 1.171 86 R HN -0.146 nan 8.270 nan 0.000 0.450 87 P HA -0.053 nan 4.420 nan 0.000 0.265 87 P C 0.106 177.430 177.300 0.040 0.000 1.193 87 P CA -0.005 63.117 63.100 0.036 0.000 0.765 87 P CB 0.492 32.202 31.700 0.017 0.000 0.823 88 T N -1.500 113.078 114.554 0.041 0.000 2.701 88 T HA 0.249 4.531 4.350 -0.113 0.000 0.303 88 T C 1.585 176.310 174.700 0.042 0.000 1.030 88 T CA 0.269 62.395 62.100 0.043 0.000 1.010 88 T CB -0.207 68.687 68.868 0.043 0.000 1.007 88 T HN 0.385 nan 8.240 nan 0.000 0.532 89 E N -0.266 119.963 120.200 0.049 0.000 2.472 89 E HA 0.139 4.421 4.350 -0.113 0.000 0.200 89 E C 2.259 178.888 176.600 0.047 0.000 1.046 89 E CA 1.199 57.633 56.400 0.057 0.000 0.871 89 E CB -1.194 28.543 29.700 0.063 0.000 0.806 89 E HN 0.955 nan 8.360 nan 0.000 0.533 90 A N 0.163 123.007 122.820 0.039 0.000 2.125 90 A HA 0.111 4.363 4.320 -0.113 0.000 0.219 90 A C 2.295 179.883 177.584 0.007 0.000 1.156 90 A CA 1.375 53.433 52.037 0.034 0.000 0.671 90 A CB -0.378 18.650 19.000 0.046 0.000 0.794 90 A HN 0.570 nan 8.150 nan 0.000 0.459 91 L N -0.646 120.570 121.223 -0.012 0.000 2.079 91 L HA -0.127 4.146 4.340 -0.113 0.000 0.210 91 L C 2.639 179.425 176.870 -0.141 0.000 1.081 91 L CA 2.754 57.546 54.840 -0.080 0.000 0.752 91 L CB -0.780 41.230 42.059 -0.082 0.000 0.896 91 L HN 0.470 nan 8.230 nan 0.000 0.433 92 F N -1.540 118.377 119.950 -0.055 0.000 2.134 92 F HA -0.187 4.272 4.527 -0.113 0.000 0.299 92 F C 2.474 178.283 175.800 0.016 0.000 1.097 92 F CA 2.110 60.111 58.000 0.002 0.000 1.264 92 F CB -1.823 37.306 39.000 0.215 0.000 1.001 92 F HN 0.280 nan 8.300 nan 0.000 0.479 93 T N 0.268 114.833 114.554 0.018 0.000 2.720 93 T HA -0.174 4.108 4.350 -0.113 0.000 0.268 93 T C 2.042 176.720 174.700 -0.036 0.000 1.037 93 T CA 1.976 64.084 62.100 0.013 0.000 1.144 93 T CB -0.569 68.314 68.868 0.025 0.000 0.864 93 T HN 0.575 nan 8.240 nan 0.000 0.444 94 I N 0.561 121.075 120.570 -0.093 0.000 2.202 94 I HA -0.114 3.988 4.170 -0.113 0.000 0.242 94 I C 2.237 178.248 176.117 -0.176 0.000 1.091 94 I CA 1.256 62.438 61.300 -0.197 0.000 1.368 94 I CB -0.391 37.434 38.000 -0.291 0.000 1.058 94 I HN 0.177 nan 8.210 nan 0.000 0.410 95 L N 0.182 121.265 121.223 -0.234 0.000 2.201 95 L HA -0.192 4.080 4.340 -0.113 0.000 0.212 95 L C 1.863 178.723 176.870 -0.016 0.000 1.105 95 L CA 0.882 55.575 54.840 -0.246 0.000 0.775 95 L CB -0.642 40.926 42.059 -0.818 0.000 0.913 95 L HN 0.242 nan 8.230 nan 0.000 0.440 96 D N -0.003 120.411 120.400 0.022 0.000 2.263 96 D HA -0.174 4.399 4.640 -0.113 0.000 0.208 96 D C 2.083 178.372 176.300 -0.018 0.000 0.971 96 D CA 0.889 54.929 54.000 0.067 0.000 0.867 96 D CB -0.051 40.794 40.800 0.075 0.000 0.929 96 D HN 0.446 nan 8.370 nan 0.000 0.492 97 Q N -0.760 118.990 119.800 -0.084 0.000 2.488 97 Q HA -0.089 4.183 4.340 -0.113 0.000 0.211 97 Q C -0.127 175.583 176.000 -0.482 0.000 0.967 97 Q CA 0.573 56.215 55.803 -0.269 0.000 0.926 97 Q CB 0.132 28.659 28.738 -0.352 0.000 0.992 97 Q HN 0.407 nan 8.270 nan 0.000 0.506 98 Y N 0.273 120.532 120.300 -0.068 0.000 2.863 98 Y HA 0.226 4.708 4.550 -0.112 0.000 0.348 98 Y C -1.717 174.149 175.900 -0.057 0.000 1.028 98 Y CA -2.213 55.849 58.100 -0.063 0.000 1.213 98 Y CB 1.081 39.487 38.460 -0.089 0.000 1.120 98 Y HN 0.046 nan 8.280 nan 0.000 0.598 99 P HA 0.103 nan 4.420 nan 0.000 0.249 99 P C 0.910 178.206 177.300 -0.006 0.000 1.229 99 P CA 0.468 63.561 63.100 -0.012 0.000 0.788 99 P CB 0.737 32.417 31.700 -0.034 0.000 1.072 100 G N 0.629 109.441 108.800 0.021 0.000 2.574 100 G HA2 0.167 4.059 3.960 -0.113 0.000 0.248 100 G HA3 0.167 4.059 3.960 -0.113 0.000 0.248 100 G C -0.186 174.722 174.900 0.013 0.000 1.422 100 G CA -0.541 44.567 45.100 0.013 0.000 1.051 100 G HN 0.018 nan 8.290 nan 0.000 0.560 101 N N 0.937 119.642 118.700 0.008 0.000 2.452 101 N HA 0.242 4.914 4.740 -0.113 0.000 0.266 101 N C -0.052 175.455 175.510 -0.005 0.000 1.175 101 N CA 0.229 53.281 53.050 0.004 0.000 0.945 101 N CB 1.035 39.522 38.487 0.000 0.000 1.063 101 N HN 0.526 nan 8.380 nan 0.000 0.472 102 I N -1.891 118.673 120.570 -0.011 0.000 2.689 102 I HA 0.558 4.660 4.170 -0.113 0.000 0.299 102 I C -0.460 175.623 176.117 -0.057 0.000 1.059 102 I CA -0.898 60.372 61.300 -0.050 0.000 1.055 102 I CB 2.334 40.288 38.000 -0.075 0.000 1.243 102 I HN 0.142 nan 8.210 nan 0.000 0.425 103 E N 5.616 125.762 120.200 -0.090 0.000 2.210 103 E HA 0.564 4.846 4.350 -0.113 0.000 0.266 103 E C -1.393 175.126 176.600 -0.135 0.000 0.883 103 E CA -0.808 55.538 56.400 -0.090 0.000 0.761 103 E CB 2.996 32.654 29.700 -0.069 0.000 1.156 103 E HN 0.529 nan 8.360 nan 0.000 0.412 104 L N 3.002 124.133 121.223 -0.153 0.000 2.272 104 L HA 0.351 4.623 4.340 -0.113 0.000 0.289 104 L C 0.079 176.817 176.870 -0.219 0.000 1.032 104 L CA -0.751 53.968 54.840 -0.203 0.000 0.810 104 L CB 0.759 42.688 42.059 -0.217 0.000 1.205 104 L HN 0.394 nan 8.230 nan 0.000 0.422 105 N N 5.379 123.955 118.700 -0.206 0.000 2.485 105 N HA 0.428 5.100 4.740 -0.113 0.000 0.243 105 N C -1.075 174.290 175.510 -0.243 0.000 0.987 105 N CA -0.271 52.655 53.050 -0.207 0.000 0.940 105 N CB 0.874 39.288 38.487 -0.122 0.000 1.122 105 N HN 0.513 nan 8.380 nan 0.000 0.509 106 I N 3.139 123.517 120.570 -0.320 0.000 2.441 106 I HA 0.268 4.370 4.170 -0.113 0.000 0.295 106 I C -0.044 175.878 176.117 -0.324 0.000 0.994 106 I CA -0.725 60.398 61.300 -0.295 0.000 1.144 106 I CB 1.497 39.287 38.000 -0.351 0.000 1.314 106 I HN 0.312 nan 8.210 nan 0.000 0.445 107 H N 6.923 125.904 119.070 -0.150 0.000 2.547 107 H HA 0.640 5.127 4.556 -0.115 0.000 0.342 107 H C -0.998 174.367 175.328 0.062 0.000 1.048 107 H CA -0.567 55.511 56.048 0.049 0.000 1.204 107 H CB 2.242 32.157 29.762 0.256 0.000 1.493 107 H HN 0.333 nan 8.280 nan 0.000 0.511 108 L N 1.923 123.242 121.223 0.160 0.000 2.376 108 L HA 0.281 4.553 4.340 -0.113 0.000 0.258 108 L C 0.318 177.316 176.870 0.214 0.000 1.013 108 L CA -1.087 53.812 54.840 0.099 0.000 0.822 108 L CB 2.202 44.202 42.059 -0.098 0.000 1.388 108 L HN 0.504 nan 8.230 nan 0.000 0.413 109 N N 1.145 119.962 118.700 0.195 0.000 2.458 109 N HA 0.242 4.914 4.740 -0.113 0.000 0.270 109 N C 0.662 176.272 175.510 0.167 0.000 1.102 109 N CA 0.076 53.262 53.050 0.228 0.000 0.967 109 N CB 1.401 40.045 38.487 0.262 0.000 1.078 109 N HN 0.616 nan 8.380 nan 0.000 0.471 110 I N 3.083 123.755 120.570 0.170 0.000 2.142 110 I HA -0.285 3.817 4.170 -0.113 0.000 0.240 110 I C 2.277 178.417 176.117 0.038 0.000 1.078 110 I CA 1.361 62.735 61.300 0.124 0.000 1.343 110 I CB -0.316 37.796 38.000 0.188 0.000 1.046 110 I HN 0.677 nan 8.210 nan 0.000 0.405 111 A N 0.037 122.841 122.820 -0.026 0.000 1.917 111 A HA -0.252 4.000 4.320 -0.113 0.000 0.219 111 A C 1.929 179.376 177.584 -0.227 0.000 1.182 111 A CA 1.830 53.751 52.037 -0.192 0.000 0.633 111 A CB -0.843 17.947 19.000 -0.350 0.000 0.819 111 A HN 0.510 nan 8.150 nan 0.000 0.448 112 H N -0.267 118.859 119.070 0.094 0.000 2.517 112 H HA 0.134 4.631 4.556 -0.097 0.000 0.282 112 H C 2.155 177.553 175.328 0.118 0.000 1.023 112 H CA 0.723 56.830 56.048 0.097 0.000 1.169 112 H CB -0.075 29.742 29.762 0.091 0.000 1.454 112 H HN 0.720 nan 8.280 nan 0.000 0.556 113 S N 0.095 115.918 115.700 0.204 0.000 2.370 113 S HA -0.139 4.263 4.470 -0.113 0.000 0.226 113 S C 2.192 176.984 174.600 0.319 0.000 1.033 113 S CA 1.189 59.498 58.200 0.182 0.000 1.011 113 S CB -0.856 62.438 63.200 0.157 0.000 0.852 113 S HN 0.107 nan 8.310 nan 0.000 0.457 114 V N 2.040 122.210 119.914 0.428 0.000 2.287 114 V HA -0.175 3.878 4.120 -0.113 0.000 0.248 114 V C 3.109 179.436 176.094 0.388 0.000 1.053 114 V CA 1.991 64.589 62.300 0.497 0.000 1.027 114 V CB -0.865 31.080 31.823 0.203 0.000 0.646 114 V HN 0.453 nan 8.190 nan 0.000 0.447 115 Q N -0.423 119.533 119.800 0.261 0.000 2.079 115 Q HA -0.080 4.192 4.340 -0.113 0.000 0.200 115 Q C 2.302 178.417 176.000 0.193 0.000 0.974 115 Q CA 1.509 57.438 55.803 0.210 0.000 0.840 115 Q CB -0.514 28.324 28.738 0.167 0.000 0.898 115 Q HN 0.559 nan 8.270 nan 0.000 0.430 116 L N 0.037 121.362 121.223 0.171 0.000 2.079 116 L HA -0.143 4.129 4.340 -0.113 0.000 0.210 116 L C 2.325 179.243 176.870 0.080 0.000 1.081 116 L CA 0.905 55.809 54.840 0.106 0.000 0.752 116 L CB -0.265 41.845 42.059 0.084 0.000 0.896 116 L HN 0.165 nan 8.230 nan 0.000 0.433 117 I N -0.885 119.749 120.570 0.106 0.000 3.578 117 I HA -0.145 3.957 4.170 -0.113 0.000 0.295 117 I C 2.587 178.787 176.117 0.138 0.000 1.280 117 I CA 0.254 61.583 61.300 0.049 0.000 1.347 117 I CB -0.118 37.849 38.000 -0.056 0.000 1.051 117 I HN 0.190 nan 8.210 nan 0.000 0.460 118 R N 1.548 122.207 120.500 0.265 0.000 2.094 118 R HA -0.179 4.093 4.340 -0.113 0.000 0.239 118 R C -0.649 175.753 176.300 0.170 0.000 1.137 118 R CA 2.236 58.523 56.100 0.313 0.000 0.943 118 R CB -1.306 29.185 30.300 0.318 0.000 0.850 118 R HN 0.271 nan 8.270 nan 0.000 0.433 119 P HA -0.090 nan 4.420 nan 0.000 0.218 119 P C 1.106 178.469 177.300 0.104 0.000 1.149 119 P CA 1.203 64.368 63.100 0.108 0.000 0.817 119 P CB -0.052 31.695 31.700 0.077 0.000 0.785 120 I N -1.146 119.454 120.570 0.051 0.000 2.163 120 I HA -0.241 3.861 4.170 -0.113 0.000 0.243 120 I C 2.281 178.444 176.117 0.076 0.000 1.085 120 I CA 1.472 62.787 61.300 0.025 0.000 1.347 120 I CB -0.804 37.155 38.000 -0.069 0.000 1.044 120 I HN -0.107 nan 8.210 nan 0.000 0.408 121 L N 0.575 121.822 121.223 0.039 0.000 2.083 121 L HA -0.187 4.085 4.340 -0.113 0.000 0.209 121 L C 2.906 179.832 176.870 0.093 0.000 1.083 121 L CA 1.240 56.095 54.840 0.026 0.000 0.752 121 L CB -0.814 41.160 42.059 -0.141 0.000 0.899 121 L HN 0.254 nan 8.230 nan 0.000 0.433 122 A N -0.549 122.337 122.820 0.110 0.000 1.908 122 A HA -0.292 3.960 4.320 -0.113 0.000 0.218 122 A C 2.198 179.891 177.584 0.181 0.000 1.181 122 A CA 1.664 53.783 52.037 0.138 0.000 0.627 122 A CB -0.906 18.171 19.000 0.128 0.000 0.818 122 A HN 0.438 nan 8.150 nan 0.000 0.445 123 Y N 0.075 120.426 120.300 0.085 0.000 2.163 123 Y HA -0.197 4.285 4.550 -0.113 0.000 0.288 123 Y C 2.614 178.584 175.900 0.117 0.000 1.136 123 Y CA 2.199 60.362 58.100 0.107 0.000 1.147 123 Y CB -0.254 38.265 38.460 0.098 0.000 0.987 123 Y HN 0.320 nan 8.280 nan 0.000 0.509 124 R N -0.694 119.957 120.500 0.251 0.000 2.091 124 R HA -0.243 4.030 4.340 -0.113 0.000 0.238 124 R C 2.237 178.590 176.300 0.088 0.000 1.136 124 R CA 1.924 58.123 56.100 0.165 0.000 0.959 124 R CB -0.836 29.552 30.300 0.147 0.000 0.856 124 R HN 0.435 nan 8.270 nan 0.000 0.437 125 F N 1.802 121.727 119.950 -0.042 0.000 2.126 125 F HA -0.176 4.284 4.527 -0.112 0.000 0.299 125 F C 2.519 178.224 175.800 -0.160 0.000 1.096 125 F CA 2.611 60.565 58.000 -0.077 0.000 1.255 125 F CB -0.569 38.392 39.000 -0.065 0.000 0.997 125 F HN 0.079 nan 8.300 nan 0.000 0.479 126 K N -0.463 119.779 120.400 -0.264 0.000 2.097 126 K HA -0.112 4.140 4.320 -0.113 0.000 0.206 126 K C 1.091 177.215 176.600 -0.793 0.000 1.049 126 K CA 1.957 57.876 56.287 -0.613 0.000 0.933 126 K CB -1.255 30.792 32.500 -0.755 0.000 0.717 126 K HN 0.653 nan 8.250 nan 0.000 0.442 127 H N -0.930 117.977 119.070 -0.272 0.000 2.534 127 H HA 0.221 4.709 4.556 -0.114 0.000 0.250 127 H C 0.690 175.944 175.328 -0.124 0.000 1.256 127 H CA -0.589 55.332 56.048 -0.212 0.000 1.000 127 H CB 0.406 30.017 29.762 -0.252 0.000 1.801 127 H HN 0.174 nan 8.280 nan 0.000 0.569 128 L N 1.980 123.149 121.223 -0.090 0.000 2.450 128 L HA -0.114 4.158 4.340 -0.113 0.000 0.224 128 L C 1.912 178.770 176.870 -0.019 0.000 1.149 128 L CA 1.385 56.197 54.840 -0.047 0.000 0.816 128 L CB -0.118 41.880 42.059 -0.102 0.000 0.932 128 L HN 0.364 nan 8.230 nan 0.000 0.449 129 D N -0.629 119.758 120.400 -0.022 0.000 2.317 129 D HA -0.189 4.383 4.640 -0.113 0.000 0.211 129 D C 1.780 178.085 176.300 0.007 0.000 0.966 129 D CA 1.047 55.041 54.000 -0.011 0.000 0.876 129 D CB -0.016 40.773 40.800 -0.018 0.000 0.927 129 D HN 0.602 nan 8.370 nan 0.000 0.519 130 R N -0.416 120.098 120.500 0.024 0.000 2.591 130 R HA 0.242 4.514 4.340 -0.113 0.000 0.288 130 R C -0.480 175.842 176.300 0.037 0.000 0.947 130 R CA -0.225 55.889 56.100 0.024 0.000 1.085 130 R CB 0.578 30.887 30.300 0.014 0.000 1.618 130 R HN -0.066 nan 8.270 nan 0.000 0.524 131 V N 2.591 122.543 119.914 0.065 0.000 2.427 131 V HA 0.535 4.587 4.120 -0.113 0.000 0.286 131 V C -0.163 175.964 176.094 0.055 0.000 1.034 131 V CA -0.329 62.020 62.300 0.081 0.000 0.893 131 V CB 1.510 33.441 31.823 0.179 0.000 0.982 131 V HN 0.481 nan 8.190 nan 0.000 0.452 132 S N 5.009 120.722 115.700 0.022 0.000 2.607 132 S HA 0.720 5.122 4.470 -0.113 0.000 0.273 132 S C -1.290 173.289 174.600 -0.036 0.000 1.148 132 S CA -0.905 57.306 58.200 0.018 0.000 0.833 132 S CB 2.022 65.236 63.200 0.023 0.000 1.130 132 S HN 0.339 nan 8.310 nan 0.000 0.470 133 I N 2.261 122.802 120.570 -0.049 0.000 2.321 133 I HA 0.370 4.473 4.170 -0.113 0.000 0.291 133 I C 1.383 177.423 176.117 -0.128 0.000 0.998 133 I CA -0.230 60.952 61.300 -0.196 0.000 1.227 133 I CB 1.150 38.855 38.000 -0.492 0.000 1.368 133 I HN 1.016 nan 8.210 nan 0.000 0.466 134 Q N 6.000 125.706 119.800 -0.156 0.000 2.061 134 Q HA -0.012 4.260 4.340 -0.113 0.000 0.195 134 Q C -0.119 175.813 176.000 -0.113 0.000 0.967 134 Q CA 1.128 56.869 55.803 -0.104 0.000 0.829 134 Q CB 0.706 29.381 28.738 -0.104 0.000 0.900 134 Q HN 0.804 nan 8.270 nan 0.000 0.450 135 Q N -1.172 118.507 119.800 -0.201 0.000 2.776 135 Q HA 0.445 4.717 4.340 -0.113 0.000 0.289 135 Q C -1.740 174.063 176.000 -0.329 0.000 0.912 135 Q CA -0.697 54.985 55.803 -0.202 0.000 0.789 135 Q CB 0.668 29.311 28.738 -0.158 0.000 1.498 135 Q HN 0.132 nan 8.270 nan 0.000 0.408 136 L N 1.170 122.195 121.223 -0.330 0.000 2.362 136 L HA 0.648 4.920 4.340 -0.113 0.000 0.271 136 L C -0.768 175.826 176.870 -0.460 0.000 1.002 136 L CA -0.953 53.622 54.840 -0.442 0.000 0.818 136 L CB 2.083 43.855 42.059 -0.480 0.000 1.298 136 L HN 0.636 nan 8.230 nan 0.000 0.420 137 N N 2.951 121.325 118.700 -0.543 0.000 2.314 137 N HA 0.680 5.352 4.740 -0.113 0.000 0.294 137 N C -1.478 173.692 175.510 -0.567 0.000 1.029 137 N CA -0.506 52.223 53.050 -0.536 0.000 0.845 137 N CB 2.902 41.079 38.487 -0.518 0.000 1.321 137 N HN 0.292 nan 8.380 nan 0.000 0.481 138 L N 2.627 123.470 121.223 -0.632 0.000 2.386 138 L HA 0.541 4.813 4.340 -0.113 0.000 0.271 138 L C -1.262 175.405 176.870 -0.338 0.000 0.993 138 L CA -0.630 53.968 54.840 -0.403 0.000 0.819 138 L CB 1.317 43.148 42.059 -0.381 0.000 1.294 138 L HN 0.449 nan 8.230 nan 0.000 0.414 139 Y N -0.327 120.072 120.300 0.165 0.000 2.512 139 Y HA 0.413 4.891 4.550 -0.119 0.000 0.348 139 Y C -0.229 175.821 175.900 0.250 0.000 0.990 139 Y CA -1.237 56.993 58.100 0.217 0.000 1.033 139 Y CB 1.518 40.039 38.460 0.101 0.000 1.259 139 Y HN 0.457 nan 8.280 nan 0.000 0.461 140 D N 1.405 122.088 120.400 0.472 0.000 2.458 140 D HA -0.065 4.507 4.640 -0.113 0.000 0.243 140 D C 0.895 177.388 176.300 0.322 0.000 1.146 140 D CA 0.561 54.805 54.000 0.407 0.000 0.877 140 D CB 0.836 41.940 40.800 0.507 0.000 1.176 140 D HN 0.753 nan 8.370 nan 0.000 0.461 141 N N 1.124 119.972 118.700 0.246 0.000 2.104 141 N HA -0.139 4.533 4.740 -0.113 0.000 0.190 141 N C 0.995 176.632 175.510 0.211 0.000 1.024 141 N CA 1.725 54.898 53.050 0.205 0.000 0.853 141 N CB 0.273 38.843 38.487 0.139 0.000 1.008 141 N HN 0.597 nan 8.380 nan 0.000 0.424 142 G N -2.070 106.870 108.800 0.234 0.000 2.553 142 G HA2 -0.106 3.786 3.960 -0.113 0.000 0.106 142 G HA3 -0.106 3.786 3.960 -0.113 0.000 0.106 142 G C 0.356 175.378 174.900 0.204 0.000 1.126 142 G CA 0.243 45.488 45.100 0.241 0.000 1.075 142 G HN 0.328 nan 8.290 nan 0.000 0.472 143 S N 0.265 115.932 115.700 -0.055 0.000 2.442 143 S HA -0.107 4.295 4.470 -0.113 0.000 0.236 143 S C 2.413 176.895 174.600 -0.197 0.000 1.007 143 S CA 1.902 59.805 58.200 -0.496 0.000 0.965 143 S CB -0.386 62.393 63.200 -0.702 0.000 0.773 143 S HN 0.763 nan 8.310 nan 0.000 0.504 144 M N 1.459 121.027 119.600 -0.053 0.000 2.088 144 M HA -0.244 4.168 4.480 -0.113 0.000 0.256 144 M C 1.925 178.189 176.300 -0.060 0.000 1.071 144 M CA 2.262 57.543 55.300 -0.033 0.000 1.097 144 M CB -0.324 32.274 32.600 -0.004 0.000 1.315 144 M HN 0.238 nan 8.290 nan 0.000 0.406 145 E N -0.455 119.703 120.200 -0.070 0.000 2.110 145 E HA -0.189 4.093 4.350 -0.113 0.000 0.193 145 E C 1.545 177.920 176.600 -0.376 0.000 0.988 145 E CA 1.973 58.258 56.400 -0.191 0.000 0.804 145 E CB -0.400 29.162 29.700 -0.230 0.000 0.745 145 E HN 0.698 nan 8.360 nan 0.000 0.458 146 Y N -0.651 119.472 120.300 -0.294 0.000 2.220 146 Y HA -0.135 4.255 4.550 -0.267 0.000 0.291 146 Y C 2.285 178.001 175.900 -0.308 0.000 1.129 146 Y CA 0.638 58.418 58.100 -0.532 0.000 1.161 146 Y CB -0.566 37.441 38.460 -0.754 0.000 0.997 146 Y HN -0.112 nan 8.280 nan 0.000 0.522 147 V N 0.344 120.198 119.914 -0.100 0.000 2.332 147 V HA -0.300 3.752 4.120 -0.113 0.000 0.248 147 V C 1.690 177.778 176.094 -0.010 0.000 1.055 147 V CA 2.189 64.469 62.300 -0.035 0.000 1.038 147 V CB -0.505 31.307 31.823 -0.019 0.000 0.651 147 V HN 0.395 nan 8.190 nan 0.000 0.450 148 D N -0.189 120.195 120.400 -0.027 0.000 2.123 148 D HA -0.065 4.507 4.640 -0.113 0.000 0.200 148 D C 2.130 178.449 176.300 0.032 0.000 0.976 148 D CA 0.979 54.980 54.000 0.001 0.000 0.831 148 D CB -0.200 40.598 40.800 -0.004 0.000 0.974 148 D HN 0.334 nan 8.370 nan 0.000 0.469 149 L N 1.037 122.274 121.223 0.024 0.000 2.083 149 L HA -0.129 4.143 4.340 -0.113 0.000 0.209 149 L C 2.303 179.329 176.870 0.259 0.000 1.083 149 L CA 0.916 55.828 54.840 0.118 0.000 0.752 149 L CB -0.206 41.875 42.059 0.036 0.000 0.899 149 L HN -0.062 nan 8.230 nan 0.000 0.433 150 E N 0.535 120.860 120.200 0.208 0.000 2.160 150 E HA -0.221 4.062 4.350 -0.113 0.000 0.195 150 E C 1.978 178.541 176.600 -0.062 0.000 0.991 150 E CA 1.044 57.516 56.400 0.120 0.000 0.810 150 E CB -0.104 29.655 29.700 0.100 0.000 0.742 150 E HN 0.531 nan 8.360 nan 0.000 0.466 151 K N 0.628 121.022 120.400 -0.011 0.000 2.362 151 K HA -0.074 4.178 4.320 -0.113 0.000 0.200 151 K C 1.424 177.993 176.600 -0.051 0.000 1.046 151 K CA 0.576 56.840 56.287 -0.038 0.000 0.952 151 K CB 0.167 32.662 32.500 -0.007 0.000 0.753 151 K HN 0.017 nan 8.250 nan 0.000 0.466 152 E N 1.180 121.371 120.200 -0.015 0.000 2.479 152 E HA -0.035 4.247 4.350 -0.113 0.000 0.193 152 E C 0.075 176.632 176.600 -0.072 0.000 1.049 152 E CA 0.121 56.536 56.400 0.025 0.000 0.870 152 E CB 0.067 29.852 29.700 0.142 0.000 0.944 152 E HN 0.366 nan 8.360 nan 0.000 0.492 153 E N 1.488 121.435 120.200 -0.422 0.000 2.465 153 E HA -0.096 4.186 4.350 -0.113 0.000 0.260 153 E C -0.284 176.142 176.600 -0.291 0.000 0.980 153 E CA 0.584 56.526 56.400 -0.763 0.000 0.927 153 E CB 0.019 29.056 29.700 -1.105 0.000 0.934 153 E HN 0.125 nan 8.360 nan 0.000 0.459 154 N N 1.573 120.177 118.700 -0.160 0.000 2.994 154 N HA -0.163 4.509 4.740 -0.113 0.000 0.221 154 N C -0.913 174.581 175.510 -0.026 0.000 0.900 154 N CA 0.604 53.611 53.050 -0.072 0.000 1.008 154 N CB -0.591 37.843 38.487 -0.088 0.000 1.053 154 N HN 0.450 nan 8.380 nan 0.000 0.580 155 K N 1.168 121.565 120.400 -0.005 0.000 2.107 155 K HA 0.138 4.390 4.320 -0.113 0.000 0.251 155 K C -0.224 176.396 176.600 0.033 0.000 1.012 155 K CA -0.454 55.842 56.287 0.016 0.000 0.920 155 K CB 0.523 33.037 32.500 0.023 0.000 1.033 155 K HN 0.020 nan 8.250 nan 0.000 0.478 156 D N 2.824 123.236 120.400 0.020 0.000 2.402 156 D HA 0.016 4.588 4.640 -0.113 0.000 0.235 156 D C 0.999 177.307 176.300 0.012 0.000 1.226 156 D CA -0.136 53.874 54.000 0.017 0.000 0.918 156 D CB 0.404 41.207 40.800 0.006 0.000 1.043 156 D HN 0.335 nan 8.370 nan 0.000 0.506 157 I N 2.348 122.931 120.570 0.022 0.000 2.226 157 I HA -0.225 3.877 4.170 -0.113 0.000 0.245 157 I C 2.340 178.433 176.117 -0.039 0.000 1.100 157 I CA 0.650 61.951 61.300 0.002 0.000 1.374 157 I CB -1.240 36.763 38.000 0.005 0.000 1.057 157 I HN 0.337 nan 8.210 nan 0.000 0.413 158 S N 0.913 116.595 115.700 -0.030 0.000 2.359 158 S HA -0.190 4.212 4.470 -0.113 0.000 0.224 158 S C 2.250 176.819 174.600 -0.052 0.000 1.035 158 S CA 1.756 59.929 58.200 -0.044 0.000 1.018 158 S CB -0.165 63.025 63.200 -0.016 0.000 0.876 158 S HN 0.490 nan 8.310 nan 0.000 0.448 159 A N 1.570 124.372 122.820 -0.030 0.000 1.902 159 A HA -0.071 4.181 4.320 -0.113 0.000 0.217 159 A C 2.098 179.662 177.584 -0.033 0.000 1.181 159 A CA 1.573 53.595 52.037 -0.026 0.000 0.623 159 A CB -0.664 18.329 19.000 -0.012 0.000 0.818 159 A HN 0.587 nan 8.150 nan 0.000 0.443 160 E N 0.104 120.286 120.200 -0.031 0.000 2.077 160 E HA -0.175 4.107 4.350 -0.113 0.000 0.193 160 E C 1.990 178.553 176.600 -0.062 0.000 0.989 160 E CA 1.186 57.569 56.400 -0.028 0.000 0.800 160 E CB -0.490 29.204 29.700 -0.011 0.000 0.746 160 E HN 0.735 nan 8.360 nan 0.000 0.452 161 I N 1.201 121.697 120.570 -0.123 0.000 2.142 161 I HA -0.302 3.800 4.170 -0.113 0.000 0.240 161 I C 2.373 178.372 176.117 -0.197 0.000 1.078 161 I CA 1.386 62.540 61.300 -0.243 0.000 1.343 161 I CB -0.211 37.517 38.000 -0.452 0.000 1.046 161 I HN 0.041 nan 8.210 nan 0.000 0.405 162 K N 0.039 120.359 120.400 -0.134 0.000 2.103 162 K HA -0.269 3.983 4.320 -0.113 0.000 0.207 162 K C 2.135 178.715 176.600 -0.034 0.000 1.048 162 K CA 1.444 57.689 56.287 -0.070 0.000 0.930 162 K CB -0.219 32.257 32.500 -0.039 0.000 0.716 162 K HN 0.179 nan 8.250 nan 0.000 0.444 163 Q N 1.064 120.849 119.800 -0.025 0.000 2.083 163 Q HA -0.042 4.231 4.340 -0.113 0.000 0.198 163 Q C 1.905 177.925 176.000 0.033 0.000 0.969 163 Q CA 1.781 57.584 55.803 0.000 0.000 0.838 163 Q CB -0.261 28.479 28.738 0.003 0.000 0.900 163 Q HN 0.284 nan 8.270 nan 0.000 0.436 164 A N 0.402 123.246 122.820 0.040 0.000 1.933 164 A HA -0.194 4.058 4.320 -0.113 0.000 0.218 164 A C 1.914 179.570 177.584 0.120 0.000 1.175 164 A CA 1.597 53.708 52.037 0.125 0.000 0.628 164 A CB -0.537 18.476 19.000 0.021 0.000 0.814 164 A HN 0.553 nan 8.150 nan 0.000 0.444 165 E N -0.097 120.120 120.200 0.029 0.000 2.106 165 E HA -0.176 4.106 4.350 -0.113 0.000 0.192 165 E C 2.005 178.635 176.600 0.049 0.000 0.984 165 E CA 1.210 57.632 56.400 0.037 0.000 0.806 165 E CB -0.135 29.584 29.700 0.031 0.000 0.750 165 E HN 0.582 nan 8.360 nan 0.000 0.458 166 K N 0.745 121.165 120.400 0.033 0.000 2.026 166 K HA -0.163 4.089 4.320 -0.113 0.000 0.208 166 K C 2.250 178.858 176.600 0.013 0.000 1.048 166 K CA 1.205 57.503 56.287 0.018 0.000 0.929 166 K CB -0.096 32.404 32.500 0.000 0.000 0.713 166 K HN 0.143 nan 8.250 nan 0.000 0.439 167 Q N 0.548 120.346 119.800 -0.002 0.000 2.172 167 Q HA -0.114 4.158 4.340 -0.113 0.000 0.200 167 Q C 2.127 178.048 176.000 -0.133 0.000 0.964 167 Q CA 0.669 56.389 55.803 -0.138 0.000 0.855 167 Q CB -0.090 28.474 28.738 -0.291 0.000 0.918 167 Q HN 0.153 nan 8.270 nan 0.000 0.444 168 L N 0.441 121.762 121.223 0.164 0.000 2.079 168 L HA -0.178 4.094 4.340 -0.113 0.000 0.210 168 L C 2.295 179.254 176.870 0.148 0.000 1.081 168 L CA 1.844 56.856 54.840 0.287 0.000 0.752 168 L CB -0.855 41.316 42.059 0.187 0.000 0.896 168 L HN 0.054 nan 8.230 nan 0.000 0.433 169 S N -1.471 114.277 115.700 0.079 0.000 2.359 169 S HA -0.302 4.100 4.470 -0.113 0.000 0.224 169 S C 2.222 176.873 174.600 0.084 0.000 1.035 169 S CA 1.515 59.748 58.200 0.055 0.000 1.018 169 S CB -0.613 62.613 63.200 0.043 0.000 0.876 169 S HN 0.771 nan 8.310 nan 0.000 0.448 170 H N -1.419 117.644 119.070 -0.011 0.000 2.389 170 H HA -0.123 4.365 4.556 -0.114 0.000 0.299 170 H C 2.105 177.451 175.328 0.030 0.000 1.081 170 H CA 1.751 57.786 56.048 -0.021 0.000 1.345 170 H CB -0.344 29.378 29.762 -0.066 0.000 1.393 170 H HN 0.574 nan 8.280 nan 0.000 0.520 171 Y N 1.172 121.381 120.300 -0.152 0.000 2.256 171 Y HA -0.197 4.285 4.550 -0.114 0.000 0.288 171 Y C 2.319 178.187 175.900 -0.054 0.000 1.155 171 Y CA 0.910 58.935 58.100 -0.126 0.000 1.203 171 Y CB -0.680 37.794 38.460 0.024 0.000 0.980 171 Y HN 0.178 nan 8.280 nan 0.000 0.530 172 L N -0.729 120.463 121.223 -0.051 0.000 2.083 172 L HA -0.236 4.036 4.340 -0.113 0.000 0.209 172 L C 2.341 179.167 176.870 -0.074 0.000 1.083 172 L CA 1.155 55.950 54.840 -0.075 0.000 0.752 172 L CB -0.900 41.150 42.059 -0.016 0.000 0.899 172 L HN 0.195 nan 8.230 nan 0.000 0.433 173 L N -0.928 120.221 121.223 -0.123 0.000 1.943 173 L HA -0.207 4.065 4.340 -0.113 0.000 0.215 173 L C 2.420 179.013 176.870 -0.463 0.000 1.074 173 L CA 2.722 57.471 54.840 -0.152 0.000 0.759 173 L CB -1.927 39.989 42.059 -0.238 0.000 0.888 173 L HN 0.489 nan 8.230 nan 0.000 0.433 174 T N -4.455 109.700 114.554 -0.665 0.000 3.015 174 T HA 0.295 4.577 4.350 -0.113 0.000 0.250 174 T C 1.291 175.742 174.700 -0.415 0.000 1.057 174 T CA 0.553 62.103 62.100 -0.916 0.000 1.066 174 T CB 0.495 68.939 68.868 -0.707 0.000 0.959 174 T HN 0.489 nan 8.240 nan 0.000 0.488 175 G N 1.831 110.513 108.800 -0.196 0.000 2.149 175 G HA2 -0.224 3.668 3.960 -0.113 0.000 0.235 175 G HA3 -0.224 3.668 3.960 -0.113 0.000 0.235 175 G C -0.226 174.841 174.900 0.278 0.000 1.018 175 G CA -0.139 45.000 45.100 0.064 0.000 0.728 175 G HN 0.625 nan 8.290 nan 0.000 0.508 176 K N 0.035 120.532 120.400 0.162 0.000 2.227 176 K HA 0.582 4.834 4.320 -0.113 0.000 0.280 176 K C 0.429 177.022 176.600 -0.011 0.000 1.041 176 K CA -0.567 55.757 56.287 0.061 0.000 0.905 176 K CB 1.344 33.819 32.500 -0.042 0.000 1.068 176 K HN 0.267 nan 8.250 nan 0.000 0.470 177 I N 3.509 123.978 120.570 -0.168 0.000 2.315 177 I HA 0.189 4.291 4.170 -0.113 0.000 0.291 177 I C -0.247 175.711 176.117 -0.264 0.000 1.006 177 I CA -0.528 60.535 61.300 -0.395 0.000 1.265 177 I CB 0.919 38.756 38.000 -0.272 0.000 1.387 177 I HN 0.393 nan 8.210 nan 0.000 0.475 178 K N 7.236 127.360 120.400 -0.460 0.000 2.695 178 K HA 0.485 4.737 4.320 -0.113 0.000 0.255 178 K C -2.026 174.208 176.600 -0.610 0.000 1.016 178 K CA -0.278 55.806 56.287 -0.338 0.000 0.928 178 K CB 0.638 33.013 32.500 -0.209 0.000 1.235 178 K HN 0.270 nan 8.250 nan 0.000 0.467 179 F N 2.830 122.734 119.950 -0.077 0.000 2.518 179 F HA 0.304 4.768 4.527 -0.104 0.000 0.323 179 F C 0.844 176.619 175.800 -0.042 0.000 1.129 179 F CA -0.784 57.178 58.000 -0.064 0.000 0.920 179 F CB 2.103 41.054 39.000 -0.082 0.000 1.160 179 F HN 0.523 nan 8.300 nan 0.000 0.440 180 D N 0.531 121.003 120.400 0.121 0.000 2.178 180 D HA -0.140 4.432 4.640 -0.113 0.000 0.202 180 D C 0.489 176.837 176.300 0.080 0.000 0.974 180 D CA 1.466 55.508 54.000 0.070 0.000 0.841 180 D CB 0.181 41.003 40.800 0.037 0.000 0.953 180 D HN 0.236 nan 8.370 nan 0.000 0.478 181 N N -0.193 118.571 118.700 0.106 0.000 2.746 181 N HA 0.141 4.813 4.740 -0.113 0.000 0.250 181 N C -2.227 173.305 175.510 0.036 0.000 1.146 181 N CA -1.732 51.356 53.050 0.063 0.000 0.828 181 N CB 1.856 40.368 38.487 0.042 0.000 1.158 181 N HN -0.241 nan 8.380 nan 0.000 0.519 182 P HA -0.045 nan 4.420 nan 0.000 0.218 182 P C 1.076 178.333 177.300 -0.072 0.000 1.148 182 P CA 1.220 64.295 63.100 -0.041 0.000 0.822 182 P CB 0.496 32.204 31.700 0.013 0.000 0.784 183 T N -0.231 114.321 114.554 -0.004 0.000 2.701 183 T HA -0.080 4.202 4.350 -0.113 0.000 0.263 183 T C 1.701 176.463 174.700 0.104 0.000 1.040 183 T CA 0.971 63.098 62.100 0.045 0.000 1.147 183 T CB -0.670 68.242 68.868 0.073 0.000 0.865 183 T HN -0.033 nan 8.240 nan 0.000 0.426 184 I N 1.823 122.442 120.570 0.081 0.000 2.361 184 I HA -0.075 4.027 4.170 -0.113 0.000 0.251 184 I C 2.881 179.005 176.117 0.012 0.000 1.133 184 I CA 0.808 62.177 61.300 0.115 0.000 1.413 184 I CB -1.580 36.441 38.000 0.034 0.000 1.073 184 I HN 0.175 nan 8.210 nan 0.000 0.424 185 A N 1.001 123.715 122.820 -0.177 0.000 2.024 185 A HA -0.216 4.036 4.320 -0.113 0.000 0.220 185 A C 2.357 179.634 177.584 -0.511 0.000 1.164 185 A CA 1.233 52.975 52.037 -0.491 0.000 0.643 185 A CB -0.640 17.711 19.000 -1.082 0.000 0.806 185 A HN 0.371 nan 8.150 nan 0.000 0.451 186 R N -2.019 118.291 120.500 -0.316 0.000 2.200 186 R HA -0.150 4.122 4.340 -0.113 0.000 0.234 186 R C 0.539 176.668 176.300 -0.285 0.000 1.127 186 R CA 1.536 57.461 56.100 -0.293 0.000 0.989 186 R CB -0.312 29.693 30.300 -0.491 0.000 0.869 186 R HN 0.725 nan 8.270 nan 0.000 0.459 187 Y N -1.178 119.155 120.300 0.056 0.000 2.584 187 Y HA 0.133 4.599 4.550 -0.141 0.000 0.254 187 Y C 1.191 177.209 175.900 0.196 0.000 1.177 187 Y CA -0.476 57.691 58.100 0.111 0.000 1.216 187 Y CB 0.945 39.392 38.460 -0.023 0.000 1.172 187 Y HN -0.119 nan 8.280 nan 0.000 0.529 188 V N -5.324 114.642 119.914 0.086 0.000 3.271 188 V HA 0.125 4.177 4.120 -0.113 0.000 0.327 188 V C 0.900 177.060 176.094 0.110 0.000 1.389 188 V CA -0.561 61.830 62.300 0.151 0.000 1.156 188 V CB -0.884 30.923 31.823 -0.028 0.000 1.103 188 V HN 0.361 nan 8.190 nan 0.000 0.453 189 W N 1.877 123.364 121.300 0.311 0.000 2.392 189 W HA -0.142 4.444 4.660 -0.123 0.000 0.279 189 W C 2.681 179.290 176.519 0.150 0.000 1.225 189 W CA 1.649 59.127 57.345 0.221 0.000 1.233 189 W CB -0.188 29.395 29.460 0.204 0.000 1.122 189 W HN 0.494 nan 8.180 nan 0.000 0.561 190 Q N 0.772 120.798 119.800 0.375 0.000 2.368 190 Q HA -0.200 4.072 4.340 -0.113 0.000 0.210 190 Q C 1.772 177.830 176.000 0.095 0.000 0.982 190 Q CA 1.837 57.755 55.803 0.193 0.000 0.884 190 Q CB -0.788 28.015 28.738 0.108 0.000 0.933 190 Q HN 0.298 nan 8.270 nan 0.000 0.460 191 S N -0.921 114.844 115.700 0.108 0.000 2.561 191 S HA 0.243 4.645 4.470 -0.113 0.000 0.225 191 S C 1.574 176.130 174.600 -0.074 0.000 0.977 191 S CA 0.317 58.545 58.200 0.046 0.000 0.926 191 S CB 0.470 63.722 63.200 0.088 0.000 0.769 191 S HN 0.513 nan 8.310 nan 0.000 0.533 192 A N -0.310 122.393 122.820 -0.196 0.000 2.141 192 A HA 0.693 4.946 4.320 -0.113 0.000 0.201 192 A C 0.077 177.207 177.584 -0.757 0.000 1.344 192 A CA -0.095 51.580 52.037 -0.605 0.000 0.971 192 A CB 0.485 18.890 19.000 -0.992 0.000 1.035 192 A HN 0.423 nan 8.150 nan 0.000 0.480 193 F N -1.411 118.605 119.950 0.111 0.000 2.662 193 F HA 0.546 5.003 4.527 -0.116 0.000 0.312 193 F C -2.930 172.880 175.800 0.017 0.000 1.113 193 F CA -3.005 55.024 58.000 0.048 0.000 0.951 193 F CB 0.583 39.597 39.000 0.024 0.000 1.344 193 F HN -0.275 nan 8.300 nan 0.000 0.462 194 P HA 0.316 nan 4.420 nan 0.000 0.267 194 P C -1.127 176.185 177.300 0.021 0.000 1.205 194 P CA -0.127 63.009 63.100 0.060 0.000 0.765 194 P CB 0.653 32.361 31.700 0.014 0.000 0.828 195 V N 0.045 119.940 119.914 -0.031 0.000 3.049 195 V HA 0.838 4.890 4.120 -0.113 0.000 0.309 195 V C -1.080 174.888 176.094 -0.209 0.000 1.148 195 V CA -1.219 60.992 62.300 -0.148 0.000 0.990 195 V CB 2.636 34.382 31.823 -0.130 0.000 1.039 195 V HN 0.247 nan 8.190 nan 0.000 0.430 196 K N 2.495 122.681 120.400 -0.356 0.000 2.541 196 K HA 0.619 4.872 4.320 -0.113 0.000 0.250 196 K C -1.905 174.333 176.600 -0.603 0.000 0.950 196 K CA -0.498 55.551 56.287 -0.397 0.000 0.805 196 K CB 1.373 33.659 32.500 -0.357 0.000 1.166 196 K HN 0.775 nan 8.250 nan 0.000 0.430 197 Y N 2.796 122.798 120.300 -0.497 0.000 2.310 197 Y HA 0.359 4.842 4.550 -0.112 0.000 0.326 197 Y C 0.325 175.732 175.900 -0.821 0.000 1.151 197 Y CA -0.274 57.490 58.100 -0.560 0.000 1.195 197 Y CB 1.298 39.358 38.460 -0.667 0.000 1.210 197 Y HN 0.420 nan 8.280 nan 0.000 0.483 198 H N 4.223 123.158 119.070 -0.225 0.000 2.685 198 H HA 0.260 4.746 4.556 -0.117 0.000 0.307 198 H C -1.323 174.144 175.328 0.231 0.000 1.017 198 H CA -0.660 55.342 56.048 -0.076 0.000 1.237 198 H CB 0.653 30.380 29.762 -0.058 0.000 1.409 198 H HN 0.425 nan 8.280 nan 0.000 0.488 199 F N 2.480 122.589 119.950 0.266 0.000 2.420 199 F HA 0.067 4.550 4.527 -0.072 0.000 0.342 199 F C 1.223 177.250 175.800 0.379 0.000 1.113 199 F CA -1.106 57.102 58.000 0.346 0.000 1.059 199 F CB 1.198 40.358 39.000 0.268 0.000 1.128 199 F HN 0.378 nan 8.300 nan 0.000 0.475 200 L N 1.682 123.304 121.223 0.666 0.000 2.079 200 L HA -0.125 4.147 4.340 -0.113 0.000 0.210 200 L C 0.994 178.098 176.870 0.390 0.000 1.081 200 L CA 1.697 56.848 54.840 0.519 0.000 0.752 200 L CB -0.467 41.900 42.059 0.512 0.000 0.896 200 L HN 0.521 nan 8.230 nan 0.000 0.433 201 S N -2.487 113.465 115.700 0.419 0.000 2.746 201 S HA 0.264 4.666 4.470 -0.113 0.000 0.273 201 S C 0.983 175.899 174.600 0.526 0.000 1.172 201 S CA 0.016 58.388 58.200 0.287 0.000 1.116 201 S CB 0.750 63.914 63.200 -0.060 0.000 1.057 201 S HN 0.434 nan 8.310 nan 0.000 0.483 202 T N 1.195 116.035 114.554 0.475 0.000 2.985 202 T HA -0.027 4.255 4.350 -0.113 0.000 0.266 202 T C 1.103 176.046 174.700 0.404 0.000 1.076 202 T CA 0.924 63.335 62.100 0.517 0.000 1.135 202 T CB -0.342 68.821 68.868 0.493 0.000 0.890 202 T HN 0.504 nan 8.240 nan 0.000 0.480 203 D N 0.727 121.300 120.400 0.288 0.000 2.123 203 D HA -0.121 4.452 4.640 -0.113 0.000 0.196 203 D C 1.597 178.001 176.300 0.172 0.000 0.992 203 D CA 1.230 55.345 54.000 0.192 0.000 0.833 203 D CB -0.586 40.290 40.800 0.126 0.000 0.954 203 D HN 0.516 nan 8.370 nan 0.000 0.455 204 Y N 0.561 120.915 120.300 0.090 0.000 2.081 204 Y HA -0.307 4.260 4.550 0.027 0.000 0.280 204 Y C 2.121 177.945 175.900 -0.127 0.000 1.163 204 Y CA 1.701 59.796 58.100 -0.009 0.000 1.135 204 Y CB -0.674 37.799 38.460 0.022 0.000 0.970 204 Y HN -0.110 nan 8.280 nan 0.000 0.498 205 F N 0.418 120.339 119.950 -0.049 0.000 2.293 205 F HA -0.100 4.375 4.527 -0.086 0.000 0.300 205 F C 2.193 177.876 175.800 -0.194 0.000 1.086 205 F CA 1.723 59.577 58.000 -0.243 0.000 1.375 205 F CB -0.232 38.611 39.000 -0.262 0.000 1.045 205 F HN 0.145 nan 8.300 nan 0.000 0.516 206 E N -0.498 119.762 120.200 0.101 0.000 2.318 206 E HA -0.049 4.233 4.350 -0.113 0.000 0.193 206 E C 1.689 178.283 176.600 -0.010 0.000 0.998 206 E CA 0.492 56.939 56.400 0.079 0.000 0.859 206 E CB 0.074 29.866 29.700 0.153 0.000 0.812 206 E HN 0.360 nan 8.360 nan 0.000 0.492 207 K N 0.398 120.755 120.400 -0.071 0.000 2.335 207 K HA 0.228 4.480 4.320 -0.113 0.000 0.195 207 K C 0.504 177.012 176.600 -0.155 0.000 1.058 207 K CA 0.069 56.307 56.287 -0.081 0.000 0.988 207 K CB 0.843 33.322 32.500 -0.035 0.000 0.880 207 K HN -0.096 nan 8.250 nan 0.000 0.513 208 A N 2.049 124.667 122.820 -0.336 0.000 2.489 208 A HA 0.009 4.261 4.320 -0.113 0.000 0.289 208 A C 0.593 177.989 177.584 -0.314 0.000 1.216 208 A CA 0.071 51.866 52.037 -0.403 0.000 0.883 208 A CB -0.089 18.370 19.000 -0.902 0.000 1.110 208 A HN 0.255 nan 8.150 nan 0.000 0.523 209 E N 1.666 121.806 120.200 -0.100 0.000 2.070 209 E HA -0.271 4.011 4.350 -0.113 0.000 0.197 209 E C 1.326 177.900 176.600 -0.044 0.000 1.004 209 E CA 2.355 58.730 56.400 -0.042 0.000 0.805 209 E CB -0.318 29.398 29.700 0.028 0.000 0.744 209 E HN 1.016 nan 8.360 nan 0.000 0.451 210 F N -0.477 119.415 119.950 -0.096 0.000 2.333 210 F HA -0.038 4.398 4.527 -0.151 0.000 0.300 210 F C 1.519 177.264 175.800 -0.091 0.000 1.083 210 F CA 0.686 58.638 58.000 -0.081 0.000 1.395 210 F CB -0.156 38.799 39.000 -0.075 0.000 1.056 210 F HN -0.090 nan 8.300 nan 0.000 0.529 211 L N 0.551 121.244 121.223 -0.884 0.000 2.611 211 L HA 0.062 4.334 4.340 -0.113 0.000 0.229 211 L C 1.902 178.583 176.870 -0.315 0.000 1.137 211 L CA -0.117 54.288 54.840 -0.725 0.000 0.901 211 L CB -0.421 41.052 42.059 -0.978 0.000 1.098 211 L HN 0.144 nan 8.230 nan 0.000 0.456 212 Q N 0.364 120.041 119.800 -0.205 0.000 2.096 212 Q HA -0.165 4.108 4.340 -0.113 0.000 0.204 212 Q C -0.367 175.615 176.000 -0.030 0.000 0.982 212 Q CA 1.670 57.422 55.803 -0.085 0.000 0.850 212 Q CB -1.480 27.228 28.738 -0.050 0.000 0.901 212 Q HN 0.396 nan 8.270 nan 0.000 0.422 213 P HA -0.131 nan 4.420 nan 0.000 0.216 213 P C 1.538 178.861 177.300 0.039 0.000 1.150 213 P CA 0.767 63.871 63.100 0.007 0.000 0.837 213 P CB -0.079 31.615 31.700 -0.011 0.000 0.786 214 L N 0.129 121.345 121.223 -0.012 0.000 2.072 214 L HA -0.076 4.196 4.340 -0.113 0.000 0.205 214 L C 2.254 179.187 176.870 0.106 0.000 1.079 214 L CA 1.936 56.793 54.840 0.029 0.000 0.752 214 L CB -1.091 40.918 42.059 -0.083 0.000 0.906 214 L HN -0.212 nan 8.230 nan 0.000 0.436 215 K N -0.220 120.220 120.400 0.068 0.000 2.057 215 K HA -0.217 4.035 4.320 -0.113 0.000 0.207 215 K C 1.915 178.619 176.600 0.174 0.000 1.049 215 K CA 1.935 58.298 56.287 0.127 0.000 0.931 215 K CB -0.093 32.474 32.500 0.112 0.000 0.714 215 K HN 0.519 nan 8.250 nan 0.000 0.440 216 E N -0.641 119.635 120.200 0.126 0.000 2.072 216 E HA -0.209 4.073 4.350 -0.113 0.000 0.191 216 E C 1.928 178.603 176.600 0.125 0.000 0.985 216 E CA 1.179 57.645 56.400 0.110 0.000 0.801 216 E CB -0.268 29.481 29.700 0.081 0.000 0.750 216 E HN 0.351 nan 8.360 nan 0.000 0.452 217 Y N 1.505 121.827 120.300 0.037 0.000 2.128 217 Y HA -0.222 4.258 4.550 -0.116 0.000 0.284 217 Y C 1.885 177.822 175.900 0.061 0.000 1.154 217 Y CA 1.467 59.590 58.100 0.038 0.000 1.149 217 Y CB -0.243 38.232 38.460 0.026 0.000 0.976 217 Y HN -0.051 nan 8.280 nan 0.000 0.505 218 L N -0.105 121.134 121.223 0.027 0.000 2.275 218 L HA -0.078 4.194 4.340 -0.113 0.000 0.215 218 L C 2.087 178.945 176.870 -0.020 0.000 1.119 218 L CA 0.600 55.434 54.840 -0.010 0.000 0.790 218 L CB -1.126 41.042 42.059 0.181 0.000 0.919 218 L HN 0.527 nan 8.230 nan 0.000 0.443 219 A N 0.587 123.403 122.820 -0.007 0.000 5.308 219 A HA -0.367 3.885 4.320 -0.113 0.000 0.321 219 A C 1.222 178.705 177.584 -0.168 0.000 1.849 219 A CA 1.876 53.870 52.037 -0.071 0.000 0.713 219 A CB -1.150 17.787 19.000 -0.105 0.000 1.360 219 A HN 0.447 nan 8.150 nan 0.000 0.384 220 E N 0.973 121.064 120.200 -0.182 0.000 2.419 220 E HA 0.099 4.381 4.350 -0.113 0.000 0.190 220 E C 0.268 176.724 176.600 -0.240 0.000 1.040 220 E CA 0.038 56.284 56.400 -0.258 0.000 0.900 220 E CB -0.108 29.481 29.700 -0.185 0.000 1.054 220 E HN 0.501 nan 8.360 nan 0.000 0.462 221 N N 0.787 119.394 118.700 -0.156 0.000 2.461 221 N HA -0.020 4.652 4.740 -0.113 0.000 0.188 221 N C -0.189 175.305 175.510 -0.028 0.000 1.134 221 N CA 0.421 53.439 53.050 -0.054 0.000 0.878 221 N CB 0.122 38.654 38.487 0.076 0.000 0.972 221 N HN 0.315 nan 8.380 nan 0.000 0.456 222 Y N -0.052 120.107 120.300 -0.235 0.000 2.536 222 Y HA 0.567 5.059 4.550 -0.097 0.000 0.347 222 Y C -0.557 175.130 175.900 -0.354 0.000 1.000 222 Y CA -1.380 56.445 58.100 -0.458 0.000 1.051 222 Y CB 0.913 38.889 38.460 -0.807 0.000 1.259 222 Y HN -0.075 nan 8.280 nan 0.000 0.468 223 Q N 1.404 121.069 119.800 -0.225 0.000 2.501 223 Q HA 0.443 4.715 4.340 -0.113 0.000 0.288 223 Q C -1.611 174.429 176.000 0.066 0.000 1.051 223 Q CA -1.370 54.374 55.803 -0.098 0.000 0.788 223 Q CB 2.598 31.243 28.738 -0.156 0.000 1.469 223 Q HN 0.761 nan 8.270 nan 0.000 0.416 224 K N 1.316 121.810 120.400 0.156 0.000 2.382 224 K HA 0.145 4.397 4.320 -0.113 0.000 0.275 224 K C -0.184 176.501 176.600 0.142 0.000 1.009 224 K CA -0.235 56.187 56.287 0.224 0.000 0.970 224 K CB 0.690 33.330 32.500 0.234 0.000 0.934 224 K HN 0.772 nan 8.250 nan 0.000 0.479 225 M N 3.593 123.280 119.600 0.145 0.000 2.284 225 M HA -0.086 4.326 4.480 -0.113 0.000 0.351 225 M C -0.353 175.752 176.300 -0.324 0.000 1.443 225 M CA 0.434 55.693 55.300 -0.068 0.000 1.031 225 M CB 0.334 32.825 32.600 -0.181 0.000 1.893 225 M HN 0.516 nan 8.290 nan 0.000 0.456 226 D N 3.891 124.114 120.400 -0.294 0.000 2.249 226 D HA 0.152 4.724 4.640 -0.113 0.000 0.246 226 D C -0.749 175.333 176.300 -0.364 0.000 1.114 226 D CA -0.009 53.867 54.000 -0.208 0.000 0.854 226 D CB 0.540 41.306 40.800 -0.057 0.000 1.132 226 D HN 0.621 nan 8.370 nan 0.000 0.461 227 W N 1.510 122.835 121.300 0.042 0.000 3.127 227 W HA 0.133 4.717 4.660 -0.126 0.000 0.344 227 W C 1.788 178.303 176.519 -0.007 0.000 1.151 227 W CA 0.010 57.360 57.345 0.008 0.000 1.765 227 W CB 0.441 29.907 29.460 0.008 0.000 1.085 227 W HN 0.503 nan 8.180 nan 0.000 0.596 228 T N -3.740 110.905 114.554 0.152 0.000 3.069 228 T HA 0.342 4.624 4.350 -0.113 0.000 0.252 228 T C 1.826 176.554 174.700 0.047 0.000 1.053 228 T CA 0.565 62.728 62.100 0.104 0.000 0.964 228 T CB 0.079 68.998 68.868 0.085 0.000 1.005 228 T HN -0.030 nan 8.240 nan 0.000 0.532 229 A N 1.071 123.893 122.820 0.003 0.000 1.940 229 A HA -0.080 4.172 4.320 -0.113 0.000 0.219 229 A C 1.968 179.519 177.584 -0.056 0.000 1.176 229 A CA 1.617 53.624 52.037 -0.050 0.000 0.631 229 A CB -1.352 17.587 19.000 -0.102 0.000 0.814 229 A HN 0.643 nan 8.150 nan 0.000 0.446 230 Y N 0.681 120.871 120.300 -0.184 0.000 2.241 230 Y HA -0.266 4.217 4.550 -0.112 0.000 0.286 230 Y C 2.334 178.165 175.900 -0.115 0.000 1.166 230 Y CA 2.245 60.227 58.100 -0.197 0.000 1.203 230 Y CB -0.041 38.295 38.460 -0.206 0.000 0.977 230 Y HN 0.362 nan 8.280 nan 0.000 0.529 231 Q N -0.251 119.545 119.800 -0.007 0.000 2.436 231 Q HA -0.115 4.157 4.340 -0.113 0.000 0.209 231 Q C 1.426 177.360 176.000 -0.110 0.000 0.965 231 Q CA 1.011 56.780 55.803 -0.057 0.000 0.910 231 Q CB -0.102 28.649 28.738 0.021 0.000 0.980 231 Q HN 0.678 nan 8.270 nan 0.000 0.491 232 Q N -0.200 119.531 119.800 -0.116 0.000 2.319 232 Q HA 0.211 4.483 4.340 -0.113 0.000 0.209 232 Q C 0.740 176.653 176.000 -0.145 0.000 0.884 232 Q CA -0.055 55.684 55.803 -0.107 0.000 0.938 232 Q CB 0.688 29.380 28.738 -0.076 0.000 1.098 232 Q HN 0.332 nan 8.270 nan 0.000 0.517 233 L N 2.456 123.553 121.223 -0.211 0.000 2.473 233 L HA 0.061 4.334 4.340 -0.113 0.000 0.268 233 L C 1.068 177.810 176.870 -0.213 0.000 1.215 233 L CA -0.084 54.618 54.840 -0.231 0.000 0.823 233 L CB 0.183 42.051 42.059 -0.319 0.000 1.099 233 L HN 0.084 nan 8.230 nan 0.000 0.483 234 T N -1.338 113.114 114.554 -0.171 0.000 2.856 234 T HA 0.115 4.397 4.350 -0.113 0.000 0.306 234 T C -1.850 172.759 174.700 -0.152 0.000 1.062 234 T CA -1.411 60.605 62.100 -0.139 0.000 1.083 234 T CB 0.860 69.661 68.868 -0.111 0.000 0.984 234 T HN 0.381 nan 8.240 nan 0.000 0.542 235 P HA -0.068 nan 4.420 nan 0.000 0.216 235 P C 1.238 178.502 177.300 -0.059 0.000 1.150 235 P CA 1.036 64.079 63.100 -0.094 0.000 0.837 235 P CB 0.046 31.713 31.700 -0.054 0.000 0.786 236 E N -0.490 119.681 120.200 -0.049 0.000 2.072 236 E HA -0.176 4.107 4.350 -0.113 0.000 0.191 236 E C 2.168 178.771 176.600 0.006 0.000 0.985 236 E CA 1.180 57.572 56.400 -0.014 0.000 0.801 236 E CB -0.783 28.898 29.700 -0.030 0.000 0.750 236 E HN 0.368 nan 8.360 nan 0.000 0.452 237 Q N 0.158 119.918 119.800 -0.065 0.000 2.119 237 Q HA -0.141 4.131 4.340 -0.113 0.000 0.201 237 Q C 2.204 178.224 176.000 0.033 0.000 0.972 237 Q CA 1.096 56.859 55.803 -0.067 0.000 0.847 237 Q CB -0.024 28.612 28.738 -0.171 0.000 0.903 237 Q HN 0.371 nan 8.270 nan 0.000 0.433 238 Q N -0.023 119.726 119.800 -0.084 0.000 2.050 238 Q HA -0.164 4.108 4.340 -0.113 0.000 0.202 238 Q C 2.151 178.269 176.000 0.197 0.000 0.980 238 Q CA 1.347 57.086 55.803 -0.106 0.000 0.840 238 Q CB -0.199 28.289 28.738 -0.416 0.000 0.898 238 Q HN 0.383 nan 8.270 nan 0.000 0.424 239 A N 0.529 123.431 122.820 0.136 0.000 1.902 239 A HA -0.200 4.052 4.320 -0.113 0.000 0.217 239 A C 1.867 179.562 177.584 0.186 0.000 1.181 239 A CA 1.110 53.239 52.037 0.154 0.000 0.623 239 A CB -0.850 18.215 19.000 0.108 0.000 0.818 239 A HN 0.449 nan 8.150 nan 0.000 0.443 240 F N -1.008 118.969 119.950 0.045 0.000 2.095 240 F HA -0.254 4.204 4.527 -0.114 0.000 0.298 240 F C 2.183 178.013 175.800 0.050 0.000 1.104 240 F CA 2.296 60.313 58.000 0.028 0.000 1.232 240 F CB -0.437 38.554 39.000 -0.015 0.000 0.987 240 F HN 0.372 nan 8.300 nan 0.000 0.475 241 Y N 0.856 121.297 120.300 0.236 0.000 2.128 241 Y HA -0.247 4.234 4.550 -0.115 0.000 0.284 241 Y C 2.092 178.012 175.900 0.033 0.000 1.154 241 Y CA 1.967 60.141 58.100 0.123 0.000 1.149 241 Y CB -0.652 37.916 38.460 0.181 0.000 0.976 241 Y HN 0.089 nan 8.280 nan 0.000 0.505 242 L N -1.142 120.132 121.223 0.085 0.000 2.083 242 L HA -0.264 4.008 4.340 -0.113 0.000 0.209 242 L C 2.317 179.160 176.870 -0.045 0.000 1.083 242 L CA 1.822 56.649 54.840 -0.021 0.000 0.752 242 L CB -1.032 41.078 42.059 0.086 0.000 0.899 242 L HN 0.207 nan 8.230 nan 0.000 0.433 243 T N 0.447 114.963 114.554 -0.062 0.000 2.684 243 T HA -0.181 4.101 4.350 -0.113 0.000 0.267 243 T C 1.986 176.579 174.700 -0.179 0.000 1.036 243 T CA 1.262 63.296 62.100 -0.110 0.000 1.148 243 T CB -0.299 68.483 68.868 -0.143 0.000 0.863 243 T HN 0.202 nan 8.240 nan 0.000 0.436 244 L N 1.266 122.315 121.223 -0.291 0.000 2.129 244 L HA -0.084 4.188 4.340 -0.113 0.000 0.212 244 L C 2.325 179.071 176.870 -0.207 0.000 1.087 244 L CA 1.068 55.733 54.840 -0.292 0.000 0.757 244 L CB -0.578 41.271 42.059 -0.350 0.000 0.896 244 L HN 0.292 nan 8.230 nan 0.000 0.434 245 V N -4.105 115.655 119.914 -0.256 0.000 3.483 245 V HA 0.491 4.543 4.120 -0.113 0.000 0.301 245 V C 1.124 177.247 176.094 0.049 0.000 1.389 245 V CA 0.179 62.411 62.300 -0.113 0.000 1.101 245 V CB -0.213 31.396 31.823 -0.355 0.000 0.971 245 V HN 0.440 nan 8.190 nan 0.000 0.434 246 G N 0.573 109.382 108.800 0.015 0.000 2.198 246 G HA2 -0.305 3.587 3.960 -0.113 0.000 0.257 246 G HA3 -0.305 3.587 3.960 -0.113 0.000 0.257 246 G C -0.419 174.502 174.900 0.035 0.000 1.042 246 G CA 0.436 45.544 45.100 0.014 0.000 0.791 246 G HN 0.725 nan 8.290 nan 0.000 0.502 247 F N 2.215 122.113 119.950 -0.087 0.000 2.311 247 F HA 0.501 4.959 4.527 -0.115 0.000 0.371 247 F C 0.488 176.260 175.800 -0.047 0.000 1.083 247 F CA -1.509 56.446 58.000 -0.075 0.000 1.113 247 F CB 0.392 39.334 39.000 -0.097 0.000 1.349 247 F HN 0.370 nan 8.300 nan 0.000 0.470 248 N N 1.911 120.634 118.700 0.038 0.000 2.379 248 N HA 0.053 4.725 4.740 -0.113 0.000 0.260 248 N C 0.683 176.263 175.510 0.117 0.000 1.254 248 N CA -0.219 52.871 53.050 0.067 0.000 0.958 248 N CB 0.436 38.922 38.487 -0.001 0.000 1.208 248 N HN 0.453 nan 8.380 nan 0.000 0.532 249 D N -0.961 119.496 120.400 0.095 0.000 2.219 249 D HA -0.163 4.409 4.640 -0.113 0.000 0.205 249 D C 1.116 177.467 176.300 0.085 0.000 0.970 249 D CA 0.784 54.848 54.000 0.108 0.000 0.851 249 D CB 0.146 40.995 40.800 0.081 0.000 0.943 249 D HN 0.777 nan 8.370 nan 0.000 0.488 250 E N 0.584 120.810 120.200 0.044 0.000 2.051 250 E HA -0.149 4.133 4.350 -0.113 0.000 0.192 250 E C 2.159 178.775 176.600 0.027 0.000 0.991 250 E CA 0.737 57.155 56.400 0.030 0.000 0.799 250 E CB 0.060 29.764 29.700 0.006 0.000 0.748 250 E HN 0.035 nan 8.360 nan 0.000 0.449 251 V N 1.186 121.082 119.914 -0.029 0.000 2.379 251 V HA -0.212 3.840 4.120 -0.113 0.000 0.245 251 V C 2.462 178.583 176.094 0.045 0.000 1.044 251 V CA 2.310 64.544 62.300 -0.110 0.000 1.036 251 V CB -0.410 31.158 31.823 -0.425 0.000 0.664 251 V HN 0.263 nan 8.190 nan 0.000 0.453 252 K N -0.634 119.918 120.400 0.253 0.000 2.009 252 K HA -0.258 3.994 4.320 -0.113 0.000 0.210 252 K C 2.226 178.944 176.600 0.198 0.000 1.049 252 K CA 2.288 58.823 56.287 0.413 0.000 0.929 252 K CB -0.327 32.382 32.500 0.348 0.000 0.714 252 K HN 0.621 nan 8.250 nan 0.000 0.440 253 Q N 0.303 120.188 119.800 0.142 0.000 2.096 253 Q HA -0.168 4.104 4.340 -0.113 0.000 0.204 253 Q C 2.251 178.322 176.000 0.117 0.000 0.982 253 Q CA 2.013 57.881 55.803 0.108 0.000 0.850 253 Q CB -0.256 28.532 28.738 0.083 0.000 0.901 253 Q HN 0.518 nan 8.270 nan 0.000 0.422 254 S N 0.617 116.395 115.700 0.130 0.000 2.400 254 S HA -0.111 4.292 4.470 -0.113 0.000 0.232 254 S C 1.777 176.536 174.600 0.265 0.000 1.025 254 S CA 0.874 59.186 58.200 0.187 0.000 0.993 254 S CB -0.309 63.014 63.200 0.205 0.000 0.808 254 S HN 0.319 nan 8.310 nan 0.000 0.478 255 L N 0.566 121.888 121.223 0.165 0.000 2.611 255 L HA 0.311 4.583 4.340 -0.113 0.000 0.229 255 L C 1.809 178.719 176.870 0.066 0.000 1.137 255 L CA 0.380 55.255 54.840 0.058 0.000 0.901 255 L CB -0.119 41.928 42.059 -0.019 0.000 1.098 255 L HN 0.351 nan 8.230 nan 0.000 0.456 256 E N -0.917 119.343 120.200 0.099 0.000 2.498 256 E HA 0.093 4.376 4.350 -0.113 0.000 0.203 256 E C 0.220 176.870 176.600 0.083 0.000 1.013 256 E CA -0.227 56.219 56.400 0.077 0.000 0.927 256 E CB 0.931 30.676 29.700 0.074 0.000 1.012 256 E HN 0.083 nan 8.360 nan 0.000 0.482 257 V N 2.908 122.889 119.914 0.113 0.000 2.599 257 V HA -0.093 3.959 4.120 -0.113 0.000 0.300 257 V C 0.816 176.962 176.094 0.087 0.000 1.034 257 V CA 0.535 62.897 62.300 0.102 0.000 1.115 257 V CB 0.839 32.737 31.823 0.126 0.000 0.934 257 V HN 0.236 nan 8.190 nan 0.000 0.485 258 Q N 5.364 125.202 119.800 0.063 0.000 3.184 258 Q HA 0.226 4.498 4.340 -0.113 0.000 0.288 258 Q C -0.126 175.902 176.000 0.046 0.000 1.412 258 Q CA 0.373 56.205 55.803 0.049 0.000 0.991 258 Q CB 0.209 28.969 28.738 0.037 0.000 1.688 258 Q HN 0.803 nan 8.270 nan 0.000 0.554 259 Q N -0.594 119.240 119.800 0.058 0.000 2.482 259 Q HA 0.585 4.857 4.340 -0.113 0.000 0.286 259 Q C -1.388 174.637 176.000 0.041 0.000 1.007 259 Q CA -0.603 55.228 55.803 0.046 0.000 0.801 259 Q CB 1.849 30.620 28.738 0.055 0.000 1.455 259 Q HN 0.444 nan 8.270 nan 0.000 0.398 260 A N 2.464 125.263 122.820 -0.035 0.000 2.565 260 A HA 0.222 4.474 4.320 -0.113 0.000 0.237 260 A C -0.820 176.788 177.584 0.040 0.000 1.053 260 A CA 0.594 52.539 52.037 -0.153 0.000 0.755 260 A CB 0.069 18.673 19.000 -0.661 0.000 0.980 260 A HN 0.558 nan 8.150 nan 0.000 0.506 261 K N 0.762 121.319 120.400 0.262 0.000 2.371 261 K HA 0.581 4.834 4.320 -0.113 0.000 0.251 261 K C -1.388 175.566 176.600 0.591 0.000 0.934 261 K CA -0.283 56.291 56.287 0.479 0.000 0.798 261 K CB 2.338 35.073 32.500 0.391 0.000 1.204 261 K HN 0.581 nan 8.250 nan 0.000 0.427 262 F N 3.601 123.806 119.950 0.425 0.000 2.493 262 F HA 0.538 4.998 4.527 -0.112 0.000 0.329 262 F C -1.215 174.748 175.800 0.272 0.000 1.126 262 F CA -0.876 57.250 58.000 0.209 0.000 0.937 262 F CB 0.876 39.884 39.000 0.013 0.000 1.146 262 F HN 0.373 nan 8.300 nan 0.000 0.442 263 I N 7.119 127.315 120.570 -0.624 0.000 2.354 263 I HA 0.254 4.356 4.170 -0.113 0.000 0.292 263 I C -0.970 174.667 176.117 -0.800 0.000 0.989 263 I CA -0.799 60.249 61.300 -0.419 0.000 1.188 263 I CB 1.379 39.257 38.000 -0.205 0.000 1.342 263 I HN 0.545 nan 8.210 nan 0.000 0.457 264 F N 5.753 125.447 119.950 -0.427 0.000 2.410 264 F HA 0.326 4.788 4.527 -0.108 0.000 0.348 264 F C 0.679 176.428 175.800 -0.085 0.000 1.106 264 F CA -0.387 57.491 58.000 -0.204 0.000 1.163 264 F CB 1.152 40.294 39.000 0.236 0.000 1.129 264 F HN 0.453 nan 8.300 nan 0.000 0.516 265 T N 3.447 117.633 114.554 -0.613 0.000 2.781 265 T HA 0.593 4.875 4.350 -0.113 0.000 0.305 265 T C 0.429 174.947 174.700 -0.303 0.000 1.001 265 T CA -0.600 61.263 62.100 -0.395 0.000 0.950 265 T CB 0.478 69.106 68.868 -0.400 0.000 0.955 265 T HN 0.826 nan 8.240 nan 0.000 0.471 266 G N 1.667 110.493 108.800 0.043 0.000 2.599 266 G HA2 0.508 4.400 3.960 -0.113 0.000 0.264 266 G HA3 0.508 4.400 3.960 -0.113 0.000 0.264 266 G C -0.252 174.797 174.900 0.248 0.000 1.200 266 G CA -0.423 44.912 45.100 0.392 0.000 0.896 266 G HN 0.845 nan 8.290 nan 0.000 0.536 267 T N -2.587 112.164 114.554 0.328 0.000 2.693 267 T HA 0.618 4.900 4.350 -0.113 0.000 0.278 267 T C 1.500 176.296 174.700 0.160 0.000 0.994 267 T CA 0.433 62.676 62.100 0.240 0.000 1.033 267 T CB 1.090 70.066 68.868 0.181 0.000 1.342 267 T HN 0.785 nan 8.240 nan 0.000 0.538 268 T N -0.579 113.949 114.554 -0.043 0.000 3.412 268 T HA 0.429 4.711 4.350 -0.113 0.000 0.193 268 T C 0.907 175.566 174.700 -0.068 0.000 0.810 268 T CA 0.895 62.926 62.100 -0.115 0.000 1.910 268 T CB -0.809 67.867 68.868 -0.319 0.000 1.974 268 T HN 0.884 nan 8.240 nan 0.000 0.443 269 T N -1.426 112.987 114.554 -0.236 0.000 2.858 269 T HA 0.707 4.989 4.350 -0.113 0.000 0.285 269 T C -1.404 173.112 174.700 -0.307 0.000 1.052 269 T CA -0.938 60.732 62.100 -0.717 0.000 1.009 269 T CB 1.946 70.123 68.868 -1.153 0.000 1.241 269 T HN 0.958 nan 8.240 nan 0.000 0.542 270 W N -0.803 120.140 121.300 -0.595 0.000 2.962 270 W HA 0.756 5.349 4.660 -0.112 0.000 0.405 270 W C -0.954 175.518 176.519 -0.079 0.000 1.121 270 W CA -0.982 56.220 57.345 -0.239 0.000 1.164 270 W CB 0.356 29.680 29.460 -0.226 0.000 1.489 270 W HN 0.608 nan 8.180 nan 0.000 0.599 271 E N 0.796 121.182 120.200 0.310 0.000 1.814 271 E HA 0.366 4.648 4.350 -0.113 0.000 0.264 271 E C 0.578 177.398 176.600 0.367 0.000 1.179 271 E CA 0.155 56.709 56.400 0.257 0.000 0.972 271 E CB 0.127 29.977 29.700 0.251 0.000 1.077 271 E HN 0.706 nan 8.360 nan 0.000 0.417 272 G N 3.386 112.325 108.800 0.233 0.000 3.393 272 G HA2 -0.021 3.871 3.960 -0.113 0.000 0.255 272 G HA3 -0.021 3.871 3.960 -0.113 0.000 0.255 272 G C -0.056 174.842 174.900 -0.003 0.000 1.097 272 G CA -0.410 44.804 45.100 0.190 0.000 0.780 272 G HN 0.595 nan 8.290 nan 0.000 0.540 273 N N 0.042 118.772 118.700 0.051 0.000 2.735 273 N HA -0.164 4.508 4.740 -0.113 0.000 0.248 273 N C -0.138 175.298 175.510 -0.122 0.000 1.083 273 N CA 1.746 54.789 53.050 -0.010 0.000 0.703 273 N CB -1.552 36.948 38.487 0.022 0.000 1.005 273 N HN 0.465 nan 8.380 nan 0.000 0.550 274 T N -0.780 113.692 114.554 -0.136 0.000 2.957 274 T HA 0.309 4.591 4.350 -0.113 0.000 0.336 274 T C -0.860 173.833 174.700 -0.011 0.000 1.462 274 T CA -0.453 61.546 62.100 -0.168 0.000 1.073 274 T CB 1.063 69.671 68.868 -0.432 0.000 1.319 274 T HN 0.105 nan 8.240 nan 0.000 0.485 275 D N 1.580 121.983 120.400 0.005 0.000 2.368 275 D HA 0.218 4.790 4.640 -0.113 0.000 0.218 275 D C 0.520 176.876 176.300 0.092 0.000 1.112 275 D CA -0.119 53.918 54.000 0.062 0.000 0.834 275 D CB 0.090 40.899 40.800 0.014 0.000 0.953 275 D HN 0.305 nan 8.370 nan 0.000 0.505 276 V N 1.644 121.592 119.914 0.057 0.000 2.403 276 V HA 0.058 4.110 4.120 -0.113 0.000 0.265 276 V C 1.497 177.694 176.094 0.172 0.000 1.034 276 V CA -0.069 62.268 62.300 0.062 0.000 1.036 276 V CB 0.430 32.248 31.823 -0.008 0.000 1.032 276 V HN 0.100 nan 8.190 nan 0.000 0.478 277 R N 2.580 123.195 120.500 0.192 0.000 2.148 277 R HA -0.126 4.146 4.340 -0.113 0.000 0.227 277 R C 1.768 178.214 176.300 0.243 0.000 1.103 277 R CA 1.041 57.306 56.100 0.273 0.000 0.983 277 R CB 0.073 30.492 30.300 0.198 0.000 0.874 277 R HN 0.682 nan 8.270 nan 0.000 0.451 278 E N -0.202 120.070 120.200 0.119 0.000 2.153 278 E HA -0.222 4.060 4.350 -0.113 0.000 0.194 278 E C 1.398 177.981 176.600 -0.029 0.000 0.988 278 E CA 1.051 57.428 56.400 -0.040 0.000 0.811 278 E CB -0.255 29.338 29.700 -0.178 0.000 0.746 278 E HN 0.390 nan 8.360 nan 0.000 0.466 279 Y N -0.325 119.874 120.300 -0.169 0.000 2.145 279 Y HA -0.312 4.170 4.550 -0.114 0.000 0.286 279 Y C 1.541 177.199 175.900 -0.402 0.000 1.145 279 Y CA 1.665 59.571 58.100 -0.323 0.000 1.148 279 Y CB -0.307 37.847 38.460 -0.511 0.000 0.981 279 Y HN 0.079 nan 8.280 nan 0.000 0.507 280 Y N -0.314 119.890 120.300 -0.160 0.000 2.293 280 Y HA -0.108 4.374 4.550 -0.112 0.000 0.291 280 Y C 2.587 178.430 175.900 -0.095 0.000 1.137 280 Y CA 1.017 58.888 58.100 -0.382 0.000 1.202 280 Y CB -0.939 37.230 38.460 -0.485 0.000 0.990 280 Y HN 0.254 nan 8.280 nan 0.000 0.537 281 A N -0.158 122.728 122.820 0.111 0.000 1.872 281 A HA -0.219 4.033 4.320 -0.113 0.000 0.214 281 A C 2.221 179.830 177.584 0.041 0.000 1.187 281 A CA 1.540 53.664 52.037 0.144 0.000 0.614 281 A CB -0.753 18.394 19.000 0.245 0.000 0.826 281 A HN 0.480 nan 8.150 nan 0.000 0.442 282 Q N -0.879 118.886 119.800 -0.058 0.000 2.061 282 Q HA -0.256 4.016 4.340 -0.113 0.000 0.204 282 Q C 2.092 178.052 176.000 -0.068 0.000 0.984 282 Q CA 1.790 57.536 55.803 -0.094 0.000 0.846 282 Q CB -0.176 28.475 28.738 -0.146 0.000 0.902 282 Q HN 0.627 nan 8.270 nan 0.000 0.421 283 Q N 0.217 119.947 119.800 -0.117 0.000 2.119 283 Q HA -0.158 4.114 4.340 -0.113 0.000 0.201 283 Q C 1.962 178.110 176.000 0.247 0.000 0.972 283 Q CA 1.366 57.212 55.803 0.071 0.000 0.847 283 Q CB -0.176 28.652 28.738 0.150 0.000 0.903 283 Q HN 0.572 nan 8.270 nan 0.000 0.433 284 Q N 0.050 120.032 119.800 0.303 0.000 2.224 284 Q HA -0.034 4.238 4.340 -0.113 0.000 0.203 284 Q C 2.164 178.228 176.000 0.106 0.000 0.970 284 Q CA 0.524 56.529 55.803 0.337 0.000 0.865 284 Q CB 0.003 28.993 28.738 0.420 0.000 0.922 284 Q HN 0.316 nan 8.270 nan 0.000 0.445 285 L N 0.720 121.950 121.223 0.012 0.000 2.093 285 L HA -0.181 4.091 4.340 -0.113 0.000 0.208 285 L C 2.074 178.926 176.870 -0.030 0.000 1.085 285 L CA 1.128 55.914 54.840 -0.089 0.000 0.755 285 L CB -0.231 41.777 42.059 -0.086 0.000 0.904 285 L HN 0.299 nan 8.230 nan 0.000 0.435 286 N N 0.117 118.845 118.700 0.047 0.000 2.120 286 N HA -0.208 4.464 4.740 -0.113 0.000 0.188 286 N C 1.856 177.488 175.510 0.203 0.000 1.024 286 N CA 1.330 54.439 53.050 0.098 0.000 0.852 286 N CB -0.127 38.434 38.487 0.123 0.000 1.003 286 N HN 0.239 nan 8.380 nan 0.000 0.424 287 L N -0.363 121.017 121.223 0.261 0.000 2.046 287 L HA -0.118 4.154 4.340 -0.113 0.000 0.208 287 L C 2.215 179.376 176.870 0.485 0.000 1.077 287 L CA 0.607 55.691 54.840 0.407 0.000 0.747 287 L CB -0.554 41.833 42.059 0.547 0.000 0.896 287 L HN 0.273 nan 8.230 nan 0.000 0.432 288 L N 0.329 121.625 121.223 0.122 0.000 2.083 288 L HA -0.175 4.097 4.340 -0.113 0.000 0.209 288 L C 2.223 179.187 176.870 0.156 0.000 1.083 288 L CA 1.719 56.516 54.840 -0.072 0.000 0.752 288 L CB -0.745 40.919 42.059 -0.658 0.000 0.899 288 L HN 0.231 nan 8.230 nan 0.000 0.433 289 N N -0.809 117.925 118.700 0.055 0.000 2.205 289 N HA -0.206 4.466 4.740 -0.113 0.000 0.186 289 N C 1.792 177.279 175.510 -0.039 0.000 1.015 289 N CA 1.325 54.368 53.050 -0.012 0.000 0.862 289 N CB -0.569 37.864 38.487 -0.091 0.000 0.986 289 N HN 0.554 nan 8.380 nan 0.000 0.429 290 H N -1.110 117.977 119.070 0.027 0.000 2.491 290 H HA 0.009 4.497 4.556 -0.113 0.000 0.290 290 H C 1.192 176.408 175.328 -0.187 0.000 1.050 290 H CA 0.750 56.736 56.048 -0.104 0.000 1.309 290 H CB 0.048 29.699 29.762 -0.186 0.000 1.392 290 H HN 0.259 nan 8.280 nan 0.000 0.554 291 F N -0.116 119.897 119.950 0.105 0.000 2.374 291 F HA -0.075 4.383 4.527 -0.115 0.000 0.291 291 F C 2.773 178.539 175.800 -0.055 0.000 1.084 291 F CA 1.285 59.246 58.000 -0.065 0.000 1.413 291 F CB -0.150 38.699 39.000 -0.252 0.000 1.099 291 F HN 0.096 nan 8.300 nan 0.000 0.534 292 T N -3.013 111.659 114.554 0.197 0.000 3.009 292 T HA 0.050 4.332 4.350 -0.113 0.000 0.258 292 T C 0.865 175.710 174.700 0.243 0.000 1.063 292 T CA 0.308 62.509 62.100 0.169 0.000 1.139 292 T CB -0.073 68.854 68.868 0.099 0.000 0.890 292 T HN -0.127 nan 8.240 nan 0.000 0.471 293 Q N 0.397 120.254 119.800 0.095 0.000 2.230 293 Q HA 0.703 4.975 4.340 -0.113 0.000 0.253 293 Q C 1.217 176.910 176.000 -0.510 0.000 0.919 293 Q CA -0.017 55.706 55.803 -0.133 0.000 0.908 293 Q CB 1.543 30.182 28.738 -0.166 0.000 1.245 293 Q HN 0.313 nan 8.270 nan 0.000 0.437 294 A N 2.548 124.797 122.820 -0.952 0.000 1.986 294 A HA -0.223 4.029 4.320 -0.113 0.000 0.220 294 A C 1.425 178.627 177.584 -0.637 0.000 1.171 294 A CA 1.740 52.946 52.037 -1.385 0.000 0.640 294 A CB -0.087 18.406 19.000 -0.845 0.000 0.811 294 A HN 0.703 nan 8.150 nan 0.000 0.451 295 E N 0.003 119.969 120.200 -0.389 0.000 2.478 295 E HA 0.152 4.434 4.350 -0.113 0.000 0.198 295 E C 1.176 177.657 176.600 -0.198 0.000 1.046 295 E CA 0.406 56.663 56.400 -0.238 0.000 0.870 295 E CB -0.267 29.312 29.700 -0.203 0.000 0.818 295 E HN 0.546 nan 8.360 nan 0.000 0.527 296 G N 0.506 109.180 108.800 -0.210 0.000 2.483 296 G HA2 -0.026 3.866 3.960 -0.113 0.000 0.248 296 G HA3 -0.026 3.866 3.960 -0.113 0.000 0.248 296 G C 0.025 174.963 174.900 0.063 0.000 1.248 296 G CA -0.489 44.536 45.100 -0.125 0.000 0.838 296 G HN -0.077 nan 8.290 nan 0.000 0.566 297 D N 0.484 121.043 120.400 0.265 0.000 2.264 297 D HA -0.074 4.498 4.640 -0.113 0.000 0.208 297 D C 1.821 178.041 176.300 -0.132 0.000 0.966 297 D CA 0.979 54.995 54.000 0.025 0.000 0.864 297 D CB 0.155 40.895 40.800 -0.100 0.000 0.933 297 D HN 0.312 nan 8.370 nan 0.000 0.499 298 L N -0.216 120.880 121.223 -0.213 0.000 3.202 298 L HA 0.243 4.515 4.340 -0.113 0.000 0.278 298 L C 0.044 176.813 176.870 -0.168 0.000 1.268 298 L CA -0.778 53.799 54.840 -0.439 0.000 1.034 298 L CB 0.039 41.467 42.059 -1.051 0.000 1.407 298 L HN -0.168 nan 8.230 nan 0.000 0.581 299 F N 1.484 121.343 119.950 -0.153 0.000 2.593 299 F HA -0.096 4.363 4.527 -0.113 0.000 0.393 299 F C 1.175 176.942 175.800 -0.056 0.000 1.037 299 F CA 0.049 57.996 58.000 -0.089 0.000 1.195 299 F CB 0.613 39.585 39.000 -0.047 0.000 1.034 299 F HN 0.019 nan 8.300 nan 0.000 0.552 300 I N 4.467 124.715 120.570 -0.536 0.000 2.876 300 I HA 0.262 4.364 4.170 -0.113 0.000 0.264 300 I C 0.917 176.544 176.117 -0.817 0.000 1.204 300 I CA 1.248 62.147 61.300 -0.668 0.000 1.485 300 I CB -0.806 36.684 38.000 -0.849 0.000 1.103 300 I HN 0.861 nan 8.210 nan 0.000 0.446 301 G N 0.123 108.059 108.800 -1.440 0.000 2.528 301 G HA2 -0.183 3.709 3.960 -0.113 0.000 0.681 301 G HA3 -0.183 3.709 3.960 -0.113 0.000 0.681 301 G C -0.126 174.579 174.900 -0.324 0.000 1.340 301 G CA -0.082 44.516 45.100 -0.837 0.000 0.855 301 G HN 0.097 nan 8.290 nan 0.000 0.649 302 D N -0.466 120.042 120.400 0.179 0.000 2.269 302 D HA -0.086 4.486 4.640 -0.113 0.000 0.208 302 D C 2.032 178.466 176.300 0.223 0.000 0.963 302 D CA 1.742 55.947 54.000 0.342 0.000 0.864 302 D CB 0.091 41.120 40.800 0.383 0.000 0.936 302 D HN 0.618 nan 8.370 nan 0.000 0.505 303 H N -1.986 117.156 119.070 0.120 0.000 2.539 303 H HA 0.031 4.519 4.556 -0.113 0.000 0.269 303 H C -0.336 174.981 175.328 -0.017 0.000 0.980 303 H CA -0.170 55.893 56.048 0.024 0.000 1.152 303 H CB -0.911 28.817 29.762 -0.056 0.000 1.407 303 H HN 0.142 nan 8.280 nan 0.000 0.564 304 Y N 2.325 122.460 120.300 -0.276 0.000 2.319 304 Y HA 0.173 4.655 4.550 -0.113 0.000 0.328 304 Y C 0.915 176.821 175.900 0.010 0.000 1.133 304 Y CA -0.367 57.655 58.100 -0.130 0.000 1.265 304 Y CB 1.116 39.497 38.460 -0.131 0.000 1.218 304 Y HN 0.015 nan 8.280 nan 0.000 0.508 305 K N 4.168 124.682 120.400 0.189 0.000 2.276 305 K HA 0.312 4.564 4.320 -0.113 0.000 0.283 305 K C -1.138 175.542 176.600 0.135 0.000 1.044 305 K CA -0.431 55.913 56.287 0.095 0.000 0.944 305 K CB 0.345 32.867 32.500 0.037 0.000 1.012 305 K HN 0.507 nan 8.250 nan 0.000 0.472 306 I N 5.097 125.673 120.570 0.010 0.000 2.392 306 I HA 0.270 4.372 4.170 -0.113 0.000 0.295 306 I C -0.543 175.537 176.117 -0.063 0.000 0.985 306 I CA -0.615 60.785 61.300 0.165 0.000 1.221 306 I CB 0.732 38.844 38.000 0.188 0.000 1.366 306 I HN 0.599 nan 8.210 nan 0.000 0.467 307 Y N 4.846 125.277 120.300 0.218 0.000 2.536 307 Y HA 0.471 4.954 4.550 -0.112 0.000 0.347 307 Y C -0.503 175.545 175.900 0.246 0.000 1.000 307 Y CA -0.865 57.332 58.100 0.162 0.000 1.051 307 Y CB 2.413 40.912 38.460 0.065 0.000 1.259 307 Y HN 0.398 nan 8.280 nan 0.000 0.468 308 F N 3.211 123.302 119.950 0.235 0.000 2.426 308 F HA 0.556 5.016 4.527 -0.111 0.000 0.348 308 F C -0.729 175.174 175.800 0.171 0.000 1.124 308 F CA -1.388 56.737 58.000 0.209 0.000 1.008 308 F CB 1.069 40.156 39.000 0.145 0.000 1.139 308 F HN 0.310 nan 8.300 nan 0.000 0.452 309 K N 5.281 125.399 120.400 -0.470 0.000 2.419 309 K HA 0.522 4.774 4.320 -0.113 0.000 0.244 309 K C -0.025 176.093 176.600 -0.804 0.000 1.045 309 K CA -0.353 55.640 56.287 -0.489 0.000 1.004 309 K CB 0.630 33.049 32.500 -0.135 0.000 1.376 309 K HN 0.762 nan 8.250 nan 0.000 0.460 310 G N 2.346 110.505 108.800 -1.068 0.000 2.544 310 G HA2 -0.010 3.882 3.960 -0.113 0.000 0.242 310 G HA3 -0.010 3.882 3.960 -0.113 0.000 0.242 310 G C -0.642 174.152 174.900 -0.176 0.000 1.247 310 G CA -0.354 44.366 45.100 -0.634 0.000 0.840 310 G HN 0.740 nan 8.290 nan 0.000 0.578 311 H N 2.898 121.922 119.070 -0.077 0.000 2.928 311 H HA 0.058 4.545 4.556 -0.115 0.000 0.338 311 H C -1.097 174.213 175.328 -0.031 0.000 1.047 311 H CA -1.376 54.652 56.048 -0.033 0.000 1.435 311 H CB 1.777 31.552 29.762 0.022 0.000 1.428 311 H HN 0.195 nan 8.280 nan 0.000 0.590 312 P HA -0.127 nan 4.420 nan 0.000 0.221 312 P C 0.631 178.015 177.300 0.140 0.000 1.145 312 P CA 1.316 64.418 63.100 0.002 0.000 0.795 312 P CB 0.254 31.893 31.700 -0.102 0.000 0.775 313 R N -0.887 119.857 120.500 0.407 0.000 2.468 313 R HA 0.228 4.501 4.340 -0.113 0.000 0.280 313 R C 2.186 178.530 176.300 0.074 0.000 0.963 313 R CA 0.227 56.438 56.100 0.184 0.000 1.083 313 R CB -0.233 30.151 30.300 0.140 0.000 1.200 313 R HN 0.164 nan 8.270 nan 0.000 0.541 314 G N 0.922 109.798 108.800 0.127 0.000 2.443 314 G HA2 -0.047 3.845 3.960 -0.113 0.000 0.219 314 G HA3 -0.047 3.845 3.960 -0.113 0.000 0.219 314 G C 0.982 175.900 174.900 0.030 0.000 1.131 314 G CA 0.636 45.782 45.100 0.077 0.000 0.775 314 G HN 0.477 nan 8.290 nan 0.000 0.547 315 G N 1.160 109.971 108.800 0.018 0.000 2.611 315 G HA2 -0.411 3.481 3.960 -0.113 0.000 0.301 315 G HA3 -0.411 3.481 3.960 -0.113 0.000 0.301 315 G C 1.290 176.143 174.900 -0.079 0.000 1.233 315 G CA 1.111 46.194 45.100 -0.028 0.000 0.993 315 G HN 0.728 nan 8.290 nan 0.000 0.553 316 E N 1.202 121.309 120.200 -0.155 0.000 2.265 316 E HA -0.074 4.208 4.350 -0.113 0.000 0.196 316 E C 2.686 178.930 176.600 -0.593 0.000 0.996 316 E CA 1.735 57.919 56.400 -0.361 0.000 0.832 316 E CB -0.355 29.116 29.700 -0.382 0.000 0.756 316 E HN 0.764 nan 8.360 nan 0.000 0.491 317 I N 1.413 121.822 120.570 -0.267 0.000 2.194 317 I HA -0.311 3.791 4.170 -0.113 0.000 0.246 317 I C 1.966 178.096 176.117 0.022 0.000 1.093 317 I CA 1.434 62.707 61.300 -0.045 0.000 1.355 317 I CB -0.512 37.556 38.000 0.112 0.000 1.046 317 I HN 0.098 nan 8.210 nan 0.000 0.413 318 N N 0.950 119.689 118.700 0.066 0.000 2.166 318 N HA -0.178 4.494 4.740 -0.113 0.000 0.186 318 N C 1.396 176.951 175.510 0.075 0.000 1.019 318 N CA 1.379 54.555 53.050 0.209 0.000 0.856 318 N CB -0.492 38.150 38.487 0.260 0.000 0.993 318 N HN 0.373 nan 8.380 nan 0.000 0.426 319 D N 0.069 120.430 120.400 -0.065 0.000 2.117 319 D HA -0.143 4.429 4.640 -0.113 0.000 0.197 319 D C 1.988 178.285 176.300 -0.005 0.000 0.987 319 D CA 0.983 54.937 54.000 -0.077 0.000 0.829 319 D CB -0.536 40.162 40.800 -0.171 0.000 0.961 319 D HN 0.467 nan 8.370 nan 0.000 0.460 320 Y N 0.894 121.192 120.300 -0.003 0.000 2.145 320 Y HA -0.126 4.356 4.550 -0.113 0.000 0.286 320 Y C 2.655 178.502 175.900 -0.088 0.000 1.145 320 Y CA 0.102 58.183 58.100 -0.031 0.000 1.148 320 Y CB -0.242 38.210 38.460 -0.013 0.000 0.981 320 Y HN -0.099 nan 8.280 nan 0.000 0.507 321 I N -0.129 120.450 120.570 0.015 0.000 2.142 321 I HA -0.341 3.761 4.170 -0.113 0.000 0.240 321 I C 2.468 178.405 176.117 -0.301 0.000 1.078 321 I CA 1.176 62.334 61.300 -0.237 0.000 1.343 321 I CB -0.451 37.239 38.000 -0.517 0.000 1.046 321 I HN 0.283 nan 8.210 nan 0.000 0.405 322 L N 0.744 121.817 121.223 -0.250 0.000 2.042 322 L HA -0.287 3.985 4.340 -0.113 0.000 0.210 322 L C 2.344 179.174 176.870 -0.067 0.000 1.076 322 L CA 2.171 56.930 54.840 -0.134 0.000 0.749 322 L CB -0.669 41.394 42.059 0.006 0.000 0.893 322 L HN 0.402 nan 8.230 nan 0.000 0.432 323 N N 0.101 118.787 118.700 -0.023 0.000 2.188 323 N HA -0.178 4.494 4.740 -0.113 0.000 0.184 323 N C 1.451 176.950 175.510 -0.019 0.000 1.018 323 N CA 1.450 54.501 53.050 0.001 0.000 0.858 323 N CB 0.001 38.515 38.487 0.046 0.000 0.989 323 N HN 0.306 nan 8.380 nan 0.000 0.426 324 N N -0.302 118.375 118.700 -0.038 0.000 2.405 324 N HA 0.090 4.762 4.740 -0.113 0.000 0.175 324 N C -0.196 175.270 175.510 -0.074 0.000 1.051 324 N CA 0.243 53.263 53.050 -0.051 0.000 0.899 324 N CB 0.186 38.643 38.487 -0.050 0.000 1.000 324 N HN 0.206 nan 8.380 nan 0.000 0.451 325 A N 1.649 124.405 122.820 -0.106 0.000 2.401 325 A HA 0.314 4.566 4.320 -0.113 0.000 0.259 325 A C 0.225 177.769 177.584 -0.066 0.000 1.103 325 A CA 0.037 52.007 52.037 -0.112 0.000 0.789 325 A CB 0.578 19.471 19.000 -0.179 0.000 1.035 325 A HN -0.088 nan 8.150 nan 0.000 0.491 326 K N 1.585 121.956 120.400 -0.049 0.000 2.221 326 K HA 0.362 4.614 4.320 -0.113 0.000 0.243 326 K C -0.175 176.415 176.600 -0.017 0.000 0.968 326 K CA -0.902 55.368 56.287 -0.029 0.000 0.846 326 K CB 0.883 33.368 32.500 -0.025 0.000 1.141 326 K HN 0.727 nan 8.250 nan 0.000 0.434 327 N N 0.450 119.142 118.700 -0.013 0.000 2.738 327 N HA -0.247 4.425 4.740 -0.113 0.000 0.249 327 N C -0.660 174.841 175.510 -0.016 0.000 1.047 327 N CA 0.702 53.746 53.050 -0.009 0.000 0.707 327 N CB -1.045 37.445 38.487 0.005 0.000 0.937 327 N HN 0.595 nan 8.380 nan 0.000 0.545 328 I N -0.368 120.190 120.570 -0.021 0.000 2.769 328 I HA 0.268 4.370 4.170 -0.113 0.000 0.298 328 I C -0.419 175.683 176.117 -0.026 0.000 1.128 328 I CA -0.431 60.860 61.300 -0.015 0.000 1.031 328 I CB 2.037 40.053 38.000 0.027 0.000 1.235 328 I HN -0.087 nan 8.210 nan 0.000 0.423 329 T N 5.623 120.137 114.554 -0.068 0.000 2.758 329 T HA 0.242 4.525 4.350 -0.113 0.000 0.285 329 T C -0.192 174.593 174.700 0.142 0.000 0.981 329 T CA -0.418 61.665 62.100 -0.028 0.000 0.965 329 T CB 0.507 69.253 68.868 -0.204 0.000 0.927 329 T HN 0.516 nan 8.240 nan 0.000 0.448 330 N N 3.408 122.193 118.700 0.142 0.000 2.513 330 N HA 0.191 4.863 4.740 -0.113 0.000 0.268 330 N C -0.776 174.794 175.510 0.101 0.000 1.180 330 N CA -0.048 53.107 53.050 0.175 0.000 0.948 330 N CB 0.534 39.106 38.487 0.143 0.000 1.083 330 N HN 0.525 nan 8.380 nan 0.000 0.455 331 I N 4.589 125.182 120.570 0.039 0.000 2.359 331 I HA 0.260 4.362 4.170 -0.113 0.000 0.284 331 I C -2.134 173.900 176.117 -0.139 0.000 1.018 331 I CA -2.121 59.119 61.300 -0.100 0.000 1.173 331 I CB 1.710 39.615 38.000 -0.158 0.000 1.326 331 I HN 0.335 nan 8.210 nan 0.000 0.462 332 P HA -0.166 nan 4.420 nan 0.000 0.257 332 P C 0.690 177.912 177.300 -0.130 0.000 1.144 332 P CA 0.420 63.446 63.100 -0.124 0.000 0.761 332 P CB 0.701 32.309 31.700 -0.153 0.000 0.734 333 A N 5.142 127.906 122.820 -0.093 0.000 2.024 333 A HA -0.221 4.031 4.320 -0.113 0.000 0.220 333 A C 1.768 179.294 177.584 -0.096 0.000 1.164 333 A CA 1.646 53.625 52.037 -0.098 0.000 0.643 333 A CB -0.901 18.075 19.000 -0.041 0.000 0.806 333 A HN 0.685 nan 8.150 nan 0.000 0.451 334 N N 0.105 118.750 118.700 -0.091 0.000 2.459 334 N HA -0.030 4.642 4.740 -0.113 0.000 0.181 334 N C 0.436 175.885 175.510 -0.102 0.000 1.046 334 N CA 0.435 53.427 53.050 -0.097 0.000 0.904 334 N CB -0.272 38.160 38.487 -0.092 0.000 0.964 334 N HN 0.509 nan 8.380 nan 0.000 0.444 335 I N 1.904 122.416 120.570 -0.097 0.000 2.496 335 I HA -0.015 4.087 4.170 -0.113 0.000 0.285 335 I C 0.366 176.462 176.117 -0.035 0.000 1.080 335 I CA -0.211 61.056 61.300 -0.055 0.000 1.404 335 I CB 0.863 38.804 38.000 -0.098 0.000 1.403 335 I HN -0.083 nan 8.210 nan 0.000 0.539 336 S N 5.464 121.184 115.700 0.032 0.000 2.531 336 S HA 0.047 4.449 4.470 -0.113 0.000 0.279 336 S C 0.866 175.501 174.600 0.058 0.000 1.305 336 S CA -0.487 57.748 58.200 0.059 0.000 1.058 336 S CB 0.374 63.664 63.200 0.151 0.000 0.899 336 S HN 0.539 nan 8.310 nan 0.000 0.493 337 F N 2.927 122.826 119.950 -0.084 0.000 2.147 337 F HA -0.201 4.260 4.527 -0.111 0.000 0.301 337 F C 1.871 177.620 175.800 -0.084 0.000 1.084 337 F CA 1.809 59.734 58.000 -0.125 0.000 1.268 337 F CB -0.096 38.779 39.000 -0.208 0.000 1.009 337 F HN 0.595 nan 8.300 nan 0.000 0.486 338 E N -0.419 119.875 120.200 0.158 0.000 2.333 338 E HA -0.133 4.149 4.350 -0.113 0.000 0.198 338 E C 2.227 178.886 176.600 0.099 0.000 1.007 338 E CA 0.801 57.291 56.400 0.149 0.000 0.845 338 E CB -0.432 29.427 29.700 0.264 0.000 0.766 338 E HN 0.285 nan 8.360 nan 0.000 0.507 339 V N 0.665 120.606 119.914 0.045 0.000 2.392 339 V HA -0.282 3.770 4.120 -0.113 0.000 0.249 339 V C 2.057 178.079 176.094 -0.119 0.000 1.059 339 V CA 1.492 63.803 62.300 0.019 0.000 1.051 339 V CB -0.437 31.427 31.823 0.067 0.000 0.658 339 V HN 0.317 nan 8.190 nan 0.000 0.455 340 L N -0.917 120.174 121.223 -0.220 0.000 2.012 340 L HA -0.252 4.020 4.340 -0.113 0.000 0.210 340 L C 2.591 179.291 176.870 -0.283 0.000 1.073 340 L CA 1.981 56.629 54.840 -0.320 0.000 0.748 340 L CB -0.616 41.114 42.059 -0.548 0.000 0.891 340 L HN 0.325 nan 8.230 nan 0.000 0.431 341 M N -1.476 117.955 119.600 -0.281 0.000 2.086 341 M HA -0.223 4.189 4.480 -0.113 0.000 0.261 341 M C 2.371 178.674 176.300 0.006 0.000 1.067 341 M CA 1.550 56.633 55.300 -0.361 0.000 1.116 341 M CB -0.559 31.457 32.600 -0.974 0.000 1.348 341 M HN 0.234 nan 8.290 nan 0.000 0.407 342 M N 0.556 120.283 119.600 0.212 0.000 2.267 342 M HA -0.094 4.318 4.480 -0.113 0.000 0.263 342 M C 1.990 178.245 176.300 -0.076 0.000 1.063 342 M CA 1.842 57.294 55.300 0.253 0.000 1.090 342 M CB -1.328 31.399 32.600 0.213 0.000 1.392 342 M HN 0.483 nan 8.290 nan 0.000 0.422 343 T N -4.168 110.206 114.554 -0.300 0.000 3.092 343 T HA 0.428 4.710 4.350 -0.113 0.000 0.258 343 T C 1.202 175.664 174.700 -0.397 0.000 1.031 343 T CA 0.456 62.108 62.100 -0.746 0.000 0.925 343 T CB 0.012 68.241 68.868 -1.065 0.000 1.036 343 T HN 0.542 nan 8.240 nan 0.000 0.544 344 G N 1.655 110.349 108.800 -0.176 0.000 2.179 344 G HA2 -0.226 3.666 3.960 -0.113 0.000 0.257 344 G HA3 -0.226 3.666 3.960 -0.113 0.000 0.257 344 G C 0.353 175.178 174.900 -0.124 0.000 1.010 344 G CA 0.471 45.516 45.100 -0.091 0.000 0.736 344 G HN 0.609 nan 8.290 nan 0.000 0.513 345 L N -0.187 120.918 121.223 -0.196 0.000 2.965 345 L HA 0.415 4.687 4.340 -0.113 0.000 0.254 345 L C 1.316 178.060 176.870 -0.211 0.000 1.220 345 L CA -0.483 54.248 54.840 -0.180 0.000 1.023 345 L CB 0.242 42.182 42.059 -0.199 0.000 1.355 345 L HN 0.187 nan 8.230 nan 0.000 0.545 346 L N 2.344 123.438 121.223 -0.214 0.000 2.461 346 L HA 0.173 4.445 4.340 -0.113 0.000 0.272 346 L C -1.504 175.270 176.870 -0.159 0.000 1.197 346 L CA -1.212 53.493 54.840 -0.225 0.000 0.836 346 L CB 0.576 42.518 42.059 -0.194 0.000 1.105 346 L HN -0.015 nan 8.230 nan 0.000 0.477 347 P HA 0.093 nan 4.420 nan 0.000 0.279 347 P C -0.366 176.940 177.300 0.010 0.000 1.282 347 P CA -0.480 62.573 63.100 -0.079 0.000 0.788 347 P CB 0.854 32.491 31.700 -0.105 0.000 1.139 348 D N -0.523 119.941 120.400 0.108 0.000 2.117 348 D HA -0.063 4.509 4.640 -0.113 0.000 0.197 348 D C 0.362 176.770 176.300 0.179 0.000 0.987 348 D CA 1.556 55.654 54.000 0.165 0.000 0.829 348 D CB 0.235 41.192 40.800 0.262 0.000 0.961 348 D HN 0.264 nan 8.370 nan 0.000 0.460 349 K N 0.551 121.073 120.400 0.204 0.000 2.422 349 K HA 0.522 4.774 4.320 -0.113 0.000 0.251 349 K C -0.779 175.802 176.600 -0.031 0.000 0.933 349 K CA -0.770 55.613 56.287 0.160 0.000 0.798 349 K CB 3.258 35.909 32.500 0.251 0.000 1.238 349 K HN -0.227 nan 8.250 nan 0.000 0.428 350 V N 0.603 120.473 119.914 -0.073 0.000 2.588 350 V HA 0.843 4.895 4.120 -0.113 0.000 0.304 350 V C 0.164 176.190 176.094 -0.114 0.000 1.042 350 V CA -0.792 61.341 62.300 -0.279 0.000 0.877 350 V CB 1.976 33.657 31.823 -0.237 0.000 0.996 350 V HN 0.920 nan 8.190 nan 0.000 0.425 351 G N 1.192 109.770 108.800 -0.370 0.000 2.660 351 G HA2 0.881 4.773 3.960 -0.113 0.000 0.290 351 G HA3 0.881 4.773 3.960 -0.113 0.000 0.290 351 G C -0.320 174.319 174.900 -0.435 0.000 1.432 351 G CA 0.326 45.354 45.100 -0.119 0.000 0.807 351 G HN 1.520 nan 8.290 nan 0.000 0.485 352 G N -1.820 106.807 108.800 -0.289 0.000 2.255 352 G HA2 0.343 4.235 3.960 -0.113 0.000 0.216 352 G HA3 0.343 4.235 3.960 -0.113 0.000 0.216 352 G C -0.754 173.922 174.900 -0.374 0.000 1.307 352 G CA 0.016 44.709 45.100 -0.678 0.000 1.162 352 G HN 1.521 nan 8.290 nan 0.000 0.494 353 V N 1.982 121.622 119.914 -0.457 0.000 2.637 353 V HA 0.512 4.565 4.120 -0.113 0.000 0.296 353 V C 1.462 177.375 176.094 -0.302 0.000 1.046 353 V CA 0.327 62.453 62.300 -0.291 0.000 1.066 353 V CB 0.815 32.533 31.823 -0.175 0.000 0.968 353 V HN 1.889 nan 8.190 nan 0.000 0.483 354 A N 4.175 126.690 122.820 -0.508 0.000 2.520 354 A HA 0.512 4.764 4.320 -0.113 0.000 0.235 354 A C 0.427 177.917 177.584 -0.158 0.000 1.065 354 A CA 0.636 52.316 52.037 -0.595 0.000 0.764 354 A CB 0.330 18.486 19.000 -1.407 0.000 1.002 354 A HN 1.100 nan 8.150 nan 0.000 0.502 355 S N -0.293 115.440 115.700 0.056 0.000 2.547 355 S HA 0.408 4.811 4.470 -0.113 0.000 0.270 355 S C 0.899 175.443 174.600 -0.093 0.000 1.150 355 S CA 0.200 58.425 58.200 0.041 0.000 0.850 355 S CB 0.885 64.049 63.200 -0.061 0.000 1.118 355 S HN 1.797 nan 8.310 nan 0.000 0.461 356 S N 2.553 118.061 115.700 -0.320 0.000 2.465 356 S HA -0.138 4.265 4.470 -0.113 0.000 0.241 356 S C 1.948 176.345 174.600 -0.338 0.000 1.000 356 S CA 1.586 59.386 58.200 -0.667 0.000 0.964 356 S CB -1.128 61.835 63.200 -0.395 0.000 0.763 356 S HN 1.126 nan 8.310 nan 0.000 0.512 357 L N -1.350 119.719 121.223 -0.257 0.000 2.187 357 L HA 0.073 4.346 4.340 -0.113 0.000 0.213 357 L C 2.106 178.769 176.870 -0.343 0.000 1.100 357 L CA 1.417 56.076 54.840 -0.301 0.000 0.765 357 L CB -1.596 40.151 42.059 -0.520 0.000 0.904 357 L HN 0.124 nan 8.230 nan 0.000 0.437 358 Y N -1.134 118.997 120.300 -0.281 0.000 2.403 358 Y HA -0.154 4.323 4.550 -0.122 0.000 0.291 358 Y C 2.296 178.155 175.900 -0.069 0.000 1.143 358 Y CA 1.541 59.533 58.100 -0.179 0.000 1.257 358 Y CB -0.505 37.902 38.460 -0.088 0.000 0.984 358 Y HN 0.249 nan 8.280 nan 0.000 0.550 359 F N 0.365 120.259 119.950 -0.092 0.000 2.234 359 F HA -0.202 4.371 4.527 0.077 0.000 0.299 359 F C 2.463 178.222 175.800 -0.068 0.000 1.087 359 F CA 1.433 59.389 58.000 -0.073 0.000 1.340 359 F CB -0.306 38.602 39.000 -0.153 0.000 1.031 359 F HN 0.015 nan 8.300 nan 0.000 0.500 360 S N -0.436 115.265 115.700 0.001 0.000 2.593 360 S HA 0.167 4.569 4.470 -0.113 0.000 0.217 360 S C 0.521 175.022 174.600 -0.165 0.000 0.966 360 S CA -0.271 57.912 58.200 -0.029 0.000 0.914 360 S CB -0.809 62.446 63.200 0.091 0.000 0.776 360 S HN 0.166 nan 8.310 nan 0.000 0.523 361 L N 2.449 123.569 121.223 -0.171 0.000 2.326 361 L HA 0.448 4.720 4.340 -0.113 0.000 0.278 361 L C -2.409 174.379 176.870 -0.137 0.000 1.092 361 L CA -2.368 52.368 54.840 -0.174 0.000 0.810 361 L CB 0.358 42.327 42.059 -0.150 0.000 1.153 361 L HN 0.008 nan 8.230 nan 0.000 0.439 362 P HA 0.028 nan 4.420 nan 0.000 0.268 362 P C 0.102 177.374 177.300 -0.046 0.000 1.205 362 P CA -0.396 62.655 63.100 -0.082 0.000 0.771 362 P CB 0.503 32.159 31.700 -0.074 0.000 0.858 363 K N 3.303 123.685 120.400 -0.029 0.000 2.103 363 K HA -0.208 4.044 4.320 -0.113 0.000 0.207 363 K C 1.361 177.966 176.600 0.009 0.000 1.048 363 K CA 1.408 57.691 56.287 -0.008 0.000 0.930 363 K CB -0.435 32.062 32.500 -0.005 0.000 0.716 363 K HN 0.440 nan 8.250 nan 0.000 0.444 364 E N 2.221 122.428 120.200 0.011 0.000 2.401 364 E HA -0.180 4.102 4.350 -0.113 0.000 0.199 364 E C 1.060 177.684 176.600 0.040 0.000 1.023 364 E CA 1.157 57.574 56.400 0.028 0.000 0.859 364 E CB -0.042 29.677 29.700 0.031 0.000 0.780 364 E HN 0.491 nan 8.360 nan 0.000 0.523 365 K N 0.352 120.766 120.400 0.023 0.000 2.393 365 K HA 0.261 4.513 4.320 -0.113 0.000 0.193 365 K C 0.620 177.251 176.600 0.052 0.000 1.026 365 K CA -0.030 56.276 56.287 0.031 0.000 1.064 365 K CB 0.517 33.010 32.500 -0.011 0.000 0.833 365 K HN 0.148 nan 8.250 nan 0.000 0.521 366 I N 1.764 122.371 120.570 0.061 0.000 2.371 366 I HA -0.052 4.050 4.170 -0.113 0.000 0.290 366 I C 1.327 177.497 176.117 0.088 0.000 1.028 366 I CA -0.250 61.116 61.300 0.109 0.000 1.345 366 I CB 1.596 39.667 38.000 0.119 0.000 1.407 366 I HN 0.091 nan 8.210 nan 0.000 0.501 367 S N 4.914 120.706 115.700 0.154 0.000 2.500 367 S HA 0.203 4.605 4.470 -0.113 0.000 0.174 367 S C 0.201 174.770 174.600 -0.051 0.000 0.857 367 S CA 0.056 58.341 58.200 0.142 0.000 0.905 367 S CB -0.019 63.433 63.200 0.421 0.000 0.819 367 S HN 0.633 nan 8.310 nan 0.000 0.557 368 H N -0.294 118.989 119.070 0.356 0.000 2.717 368 H HA 0.651 5.140 4.556 -0.113 0.000 0.366 368 H C -1.254 174.176 175.328 0.171 0.000 1.132 368 H CA -0.610 55.589 56.048 0.252 0.000 1.180 368 H CB 1.616 31.518 29.762 0.233 0.000 1.678 368 H HN 0.301 nan 8.280 nan 0.000 0.537 369 I N 4.046 124.673 120.570 0.095 0.000 2.339 369 I HA 0.287 4.389 4.170 -0.113 0.000 0.290 369 I C -0.372 175.714 176.117 -0.051 0.000 0.994 369 I CA -0.364 60.792 61.300 -0.240 0.000 1.191 369 I CB 1.075 38.792 38.000 -0.472 0.000 1.343 369 I HN 0.359 nan 8.210 nan 0.000 0.458 370 I N 6.218 126.705 120.570 -0.138 0.000 2.321 370 I HA 0.323 4.426 4.170 -0.113 0.000 0.291 370 I C -0.605 175.367 176.117 -0.241 0.000 0.998 370 I CA -0.326 60.953 61.300 -0.036 0.000 1.227 370 I CB 0.801 38.826 38.000 0.041 0.000 1.368 370 I HN 0.353 nan 8.210 nan 0.000 0.466 371 F N 3.814 123.749 119.950 -0.025 0.000 2.421 371 F HA 0.384 4.836 4.527 -0.124 0.000 0.337 371 F C 1.013 176.705 175.800 -0.181 0.000 1.105 371 F CA -0.471 57.514 58.000 -0.024 0.000 1.049 371 F CB 1.825 40.906 39.000 0.135 0.000 1.139 371 F HN 0.414 nan 8.300 nan 0.000 0.479 372 T N -1.131 113.304 114.554 -0.199 0.000 2.936 372 T HA 0.455 4.737 4.350 -0.113 0.000 0.282 372 T C -0.052 174.559 174.700 -0.148 0.000 1.003 372 T CA -1.028 60.638 62.100 -0.723 0.000 1.005 372 T CB 1.285 69.367 68.868 -1.310 0.000 1.097 372 T HN 0.406 nan 8.240 nan 0.000 0.532 373 S N 2.474 118.092 115.700 -0.136 0.000 2.531 373 S HA 0.459 4.861 4.470 -0.113 0.000 0.279 373 S C 0.229 175.015 174.600 0.310 0.000 1.305 373 S CA -0.632 57.812 58.200 0.406 0.000 1.058 373 S CB -0.390 63.185 63.200 0.626 0.000 0.899 373 S HN 0.947 nan 8.310 nan 0.000 0.493 374 N N 1.537 120.410 118.700 0.288 0.000 3.344 374 N HA 0.337 5.009 4.740 -0.113 0.000 0.296 374 N C 0.028 175.639 175.510 0.168 0.000 1.571 374 N CA -0.986 52.186 53.050 0.204 0.000 0.844 374 N CB 0.311 38.898 38.487 0.168 0.000 1.718 374 N HN 0.208 nan 8.380 nan 0.000 0.589 375 K N -0.904 119.569 120.400 0.121 0.000 2.147 375 K HA -0.102 4.150 4.320 -0.113 0.000 0.205 375 K C 0.975 177.621 176.600 0.076 0.000 1.049 375 K CA 1.693 58.035 56.287 0.091 0.000 0.936 375 K CB -0.154 32.388 32.500 0.069 0.000 0.722 375 K HN 0.459 nan 8.250 nan 0.000 0.446 376 Q N -0.358 119.489 119.800 0.078 0.000 2.302 376 Q HA 0.062 4.334 4.340 -0.113 0.000 0.202 376 Q C -0.118 175.905 176.000 0.038 0.000 0.936 376 Q CA 0.437 56.269 55.803 0.048 0.000 0.886 376 Q CB 0.857 29.621 28.738 0.044 0.000 0.986 376 Q HN -0.052 nan 8.270 nan 0.000 0.487 377 V N 1.238 121.208 119.914 0.093 0.000 2.376 377 V HA 0.300 4.353 4.120 -0.113 0.000 0.287 377 V C -0.039 176.159 176.094 0.173 0.000 1.015 377 V CA -0.497 61.862 62.300 0.098 0.000 0.834 377 V CB 1.623 33.557 31.823 0.186 0.000 1.001 377 V HN 0.121 nan 8.190 nan 0.000 0.428 378 K N 2.381 122.754 120.400 -0.046 0.000 2.447 378 K HA 0.356 4.608 4.320 -0.113 0.000 0.205 378 K C 0.239 176.359 176.600 -0.801 0.000 1.059 378 K CA 0.064 56.292 56.287 -0.098 0.000 1.065 378 K CB 1.167 33.672 32.500 0.008 0.000 0.885 378 K HN 0.759 nan 8.250 nan 0.000 0.545 379 S N -1.181 113.827 115.700 -1.153 0.000 2.611 379 S HA 0.215 4.617 4.470 -0.113 0.000 0.268 379 S C 0.310 174.455 174.600 -0.759 0.000 1.156 379 S CA -0.999 56.485 58.200 -1.193 0.000 0.817 379 S CB 1.880 64.775 63.200 -0.509 0.000 1.122 379 S HN 0.062 nan 8.310 nan 0.000 0.466 380 K N 0.486 120.645 120.400 -0.402 0.000 2.044 380 K HA -0.146 4.106 4.320 -0.113 0.000 0.210 380 K C 2.281 178.769 176.600 -0.186 0.000 1.049 380 K CA 2.497 58.701 56.287 -0.139 0.000 0.927 380 K CB -1.013 31.461 32.500 -0.044 0.000 0.713 380 K HN 0.782 nan 8.250 nan 0.000 0.443 381 E N 1.580 121.667 120.200 -0.188 0.000 2.070 381 E HA -0.268 4.015 4.350 -0.113 0.000 0.197 381 E C 1.724 178.213 176.600 -0.184 0.000 1.004 381 E CA 2.019 58.323 56.400 -0.160 0.000 0.805 381 E CB -0.965 28.653 29.700 -0.136 0.000 0.744 381 E HN 0.534 nan 8.360 nan 0.000 0.451 382 D N -0.129 120.142 120.400 -0.215 0.000 2.117 382 D HA 0.007 4.579 4.640 -0.113 0.000 0.197 382 D C 2.236 178.384 176.300 -0.253 0.000 0.987 382 D CA 1.661 55.544 54.000 -0.195 0.000 0.829 382 D CB -0.518 40.178 40.800 -0.173 0.000 0.961 382 D HN 0.503 nan 8.370 nan 0.000 0.460 383 A N 0.680 123.296 122.820 -0.340 0.000 1.972 383 A HA -0.109 4.143 4.320 -0.113 0.000 0.219 383 A C 2.324 179.528 177.584 -0.633 0.000 1.169 383 A CA 0.792 52.424 52.037 -0.676 0.000 0.635 383 A CB -0.725 17.780 19.000 -0.825 0.000 0.810 383 A HN 0.223 nan 8.150 nan 0.000 0.446 384 L N -0.305 120.699 121.223 -0.363 0.000 2.275 384 L HA -0.102 4.170 4.340 -0.113 0.000 0.215 384 L C 1.277 178.025 176.870 -0.203 0.000 1.119 384 L CA 0.656 55.349 54.840 -0.245 0.000 0.790 384 L CB -0.364 41.604 42.059 -0.152 0.000 0.919 384 L HN 0.362 nan 8.230 nan 0.000 0.443 385 N N -0.243 118.331 118.700 -0.209 0.000 2.270 385 N HA -0.021 4.651 4.740 -0.113 0.000 0.198 385 N C 0.353 175.763 175.510 -0.167 0.000 1.117 385 N CA 0.032 52.990 53.050 -0.154 0.000 0.845 385 N CB -0.160 38.255 38.487 -0.120 0.000 0.980 385 N HN 0.297 nan 8.380 nan 0.000 0.486 386 N N 2.464 121.009 118.700 -0.257 0.000 2.458 386 N HA 0.005 4.677 4.740 -0.113 0.000 0.258 386 N C -1.740 173.638 175.510 -0.220 0.000 1.219 386 N CA -0.937 51.953 53.050 -0.267 0.000 0.902 386 N CB 1.666 39.903 38.487 -0.416 0.000 1.076 386 N HN -0.093 nan 8.380 nan 0.000 0.455 387 P HA -0.154 nan 4.420 nan 0.000 0.216 387 P C 0.863 178.168 177.300 0.008 0.000 1.153 387 P CA 1.739 64.813 63.100 -0.045 0.000 0.858 387 P CB -0.189 31.515 31.700 0.006 0.000 0.789 388 Y N -2.088 118.233 120.300 0.034 0.000 2.337 388 Y HA 0.029 4.485 4.550 -0.157 0.000 0.293 388 Y C 1.935 177.957 175.900 0.202 0.000 1.123 388 Y CA 0.297 58.430 58.100 0.054 0.000 1.201 388 Y CB -1.813 36.630 38.460 -0.028 0.000 1.011 388 Y HN -0.304 nan 8.280 nan 0.000 0.545 389 V N 1.371 121.215 119.914 -0.118 0.000 2.392 389 V HA -0.298 3.754 4.120 -0.113 0.000 0.249 389 V C 2.347 178.471 176.094 0.050 0.000 1.059 389 V CA 2.331 64.630 62.300 -0.001 0.000 1.051 389 V CB -0.660 31.050 31.823 -0.189 0.000 0.658 389 V HN 0.407 nan 8.190 nan 0.000 0.455 390 K N -0.480 119.931 120.400 0.019 0.000 2.057 390 K HA -0.096 4.156 4.320 -0.113 0.000 0.206 390 K C 2.074 178.742 176.600 0.113 0.000 1.050 390 K CA 1.222 57.532 56.287 0.037 0.000 0.935 390 K CB -0.313 32.194 32.500 0.011 0.000 0.715 390 K HN 0.326 nan 8.250 nan 0.000 0.439 391 V N 1.669 121.698 119.914 0.191 0.000 2.295 391 V HA -0.286 3.766 4.120 -0.113 0.000 0.246 391 V C 2.257 178.496 176.094 0.243 0.000 1.049 391 V CA 1.735 64.204 62.300 0.282 0.000 1.024 391 V CB -0.383 31.683 31.823 0.405 0.000 0.648 391 V HN 0.345 nan 8.190 nan 0.000 0.447 392 M N -0.757 118.995 119.600 0.254 0.000 2.080 392 M HA -0.234 4.178 4.480 -0.113 0.000 0.260 392 M C 2.456 178.808 176.300 0.087 0.000 1.068 392 M CA 2.027 57.411 55.300 0.141 0.000 1.109 392 M CB -0.548 32.168 32.600 0.192 0.000 1.342 392 M HN 0.196 nan 8.290 nan 0.000 0.405 393 R N -0.476 120.075 120.500 0.085 0.000 2.083 393 R HA -0.176 4.096 4.340 -0.113 0.000 0.237 393 R C 2.333 178.664 176.300 0.051 0.000 1.137 393 R CA 1.680 57.811 56.100 0.053 0.000 0.951 393 R CB -0.479 29.842 30.300 0.034 0.000 0.851 393 R HN 0.361 nan 8.270 nan 0.000 0.434 394 R N 0.882 121.423 120.500 0.069 0.000 2.096 394 R HA -0.071 4.201 4.340 -0.113 0.000 0.235 394 R C 1.908 178.243 176.300 0.059 0.000 1.127 394 R CA 1.140 57.279 56.100 0.065 0.000 0.968 394 R CB -0.088 30.265 30.300 0.087 0.000 0.861 394 R HN 0.202 nan 8.270 nan 0.000 0.440 395 L N -0.490 120.774 121.223 0.069 0.000 2.554 395 L HA 0.154 4.426 4.340 -0.113 0.000 0.226 395 L C 1.150 178.036 176.870 0.027 0.000 1.137 395 L CA 0.602 55.471 54.840 0.048 0.000 0.863 395 L CB 0.248 42.333 42.059 0.043 0.000 0.985 395 L HN 0.587 nan 8.230 nan 0.000 0.451 396 G N 0.096 108.913 108.800 0.028 0.000 2.143 396 G HA2 -0.301 3.592 3.960 -0.113 0.000 0.248 396 G HA3 -0.301 3.592 3.960 -0.113 0.000 0.248 396 G C 0.774 175.682 174.900 0.013 0.000 0.991 396 G CA 0.456 45.569 45.100 0.021 0.000 0.689 396 G HN 0.379 nan 8.290 nan 0.000 0.522 397 I N 0.245 120.819 120.570 0.007 0.000 2.353 397 I HA 0.125 4.227 4.170 -0.113 0.000 0.248 397 I C 1.575 177.701 176.117 0.014 0.000 1.119 397 I CA 1.541 62.838 61.300 -0.005 0.000 1.417 397 I CB -0.158 37.816 38.000 -0.043 0.000 1.078 397 I HN 0.526 nan 8.210 nan 0.000 0.421 398 I N -3.007 117.580 120.570 0.028 0.000 2.865 398 I HA 0.532 4.634 4.170 -0.113 0.000 0.302 398 I C -1.108 175.024 176.117 0.025 0.000 1.140 398 I CA -1.026 60.292 61.300 0.030 0.000 1.021 398 I CB 2.113 40.144 38.000 0.051 0.000 1.233 398 I HN -0.247 nan 8.210 nan 0.000 0.427 399 D N 2.223 122.633 120.400 0.017 0.000 2.332 399 D HA 0.255 4.827 4.640 -0.113 0.000 0.252 399 D C 0.730 177.043 176.300 0.022 0.000 1.050 399 D CA -0.208 53.802 54.000 0.017 0.000 0.970 399 D CB 1.812 42.620 40.800 0.013 0.000 1.141 399 D HN 0.644 nan 8.370 nan 0.000 0.485 400 E N -0.265 119.946 120.200 0.018 0.000 2.209 400 E HA -0.148 4.134 4.350 -0.113 0.000 0.196 400 E C 1.769 178.393 176.600 0.040 0.000 0.993 400 E CA 1.324 57.734 56.400 0.017 0.000 0.819 400 E CB -0.079 29.622 29.700 0.003 0.000 0.745 400 E HN 0.468 nan 8.360 nan 0.000 0.477 401 S N 0.048 115.777 115.700 0.049 0.000 2.507 401 S HA -0.153 4.249 4.470 -0.113 0.000 0.235 401 S C 1.653 176.342 174.600 0.150 0.000 0.988 401 S CA 0.657 58.909 58.200 0.085 0.000 0.944 401 S CB -0.041 63.206 63.200 0.078 0.000 0.762 401 S HN 0.237 nan 8.310 nan 0.000 0.526 402 Q N 0.377 120.230 119.800 0.089 0.000 2.360 402 Q HA 0.258 4.531 4.340 -0.113 0.000 0.202 402 Q C -0.602 175.502 176.000 0.173 0.000 0.915 402 Q CA 0.065 55.911 55.803 0.070 0.000 0.943 402 Q CB 0.567 29.281 28.738 -0.040 0.000 1.064 402 Q HN 0.404 nan 8.270 nan 0.000 0.511 403 V N 2.278 122.289 119.914 0.161 0.000 2.347 403 V HA 0.254 4.306 4.120 -0.113 0.000 0.280 403 V C -0.382 175.827 176.094 0.192 0.000 1.021 403 V CA -0.380 62.037 62.300 0.195 0.000 0.847 403 V CB 1.270 33.142 31.823 0.082 0.000 0.990 403 V HN 0.129 nan 8.190 nan 0.000 0.444 404 I N 4.923 125.649 120.570 0.260 0.000 2.509 404 I HA 0.420 4.522 4.170 -0.113 0.000 0.293 404 I C -0.451 175.842 176.117 0.295 0.000 1.020 404 I CA -0.763 60.652 61.300 0.192 0.000 1.088 404 I CB 1.759 39.809 38.000 0.082 0.000 1.267 404 I HN 0.460 nan 8.210 nan 0.000 0.430 405 F N 6.556 126.553 119.950 0.078 0.000 2.410 405 F HA 0.220 4.677 4.527 -0.117 0.000 0.348 405 F C 1.288 177.113 175.800 0.041 0.000 1.106 405 F CA -0.583 57.479 58.000 0.104 0.000 1.163 405 F CB 1.005 40.026 39.000 0.035 0.000 1.129 405 F HN 0.625 nan 8.300 nan 0.000 0.516 406 W N 4.752 125.620 121.300 -0.719 0.000 2.342 406 W HA -0.208 4.384 4.660 -0.114 0.000 0.297 406 W C 0.985 177.316 176.519 -0.313 0.000 1.213 406 W CA 1.559 58.604 57.345 -0.500 0.000 1.251 406 W CB -1.039 28.011 29.460 -0.682 0.000 1.136 406 W HN 0.559 nan 8.180 nan 0.000 0.526 407 D N 1.264 120.786 120.400 -1.464 0.000 2.328 407 D HA -0.082 4.490 4.640 -0.113 0.000 0.226 407 D C 1.730 177.740 176.300 -0.483 0.000 1.066 407 D CA 1.003 54.262 54.000 -1.236 0.000 0.861 407 D CB -0.608 39.225 40.800 -1.612 0.000 0.912 407 D HN 0.238 nan 8.370 nan 0.000 0.521 408 S N -0.397 115.125 115.700 -0.297 0.000 2.522 408 S HA 0.047 4.449 4.470 -0.113 0.000 0.227 408 S C 0.857 175.336 174.600 -0.203 0.000 0.986 408 S CA -0.365 57.736 58.200 -0.165 0.000 0.929 408 S CB -0.484 62.671 63.200 -0.076 0.000 0.769 408 S HN 0.230 nan 8.310 nan 0.000 0.529 409 L N 3.133 124.192 121.223 -0.273 0.000 2.275 409 L HA 0.414 4.686 4.340 -0.113 0.000 0.288 409 L C 0.397 177.189 176.870 -0.130 0.000 1.046 409 L CA -0.881 53.730 54.840 -0.382 0.000 0.805 409 L CB 1.163 42.829 42.059 -0.654 0.000 1.193 409 L HN 0.245 nan 8.230 nan 0.000 0.426 410 K N 2.507 122.920 120.400 0.022 0.000 2.149 410 K HA 0.202 4.454 4.320 -0.113 0.000 0.245 410 K C -0.477 176.233 176.600 0.184 0.000 1.024 410 K CA -0.827 55.516 56.287 0.093 0.000 0.899 410 K CB 0.627 33.172 32.500 0.074 0.000 1.038 410 K HN 0.324 nan 8.250 nan 0.000 0.496 411 Q N 1.338 121.186 119.800 0.079 0.000 2.286 411 Q HA 0.216 4.488 4.340 -0.113 0.000 0.267 411 Q C -0.530 175.471 176.000 0.001 0.000 1.028 411 Q CA 0.352 56.185 55.803 0.051 0.000 0.901 411 Q CB 0.534 29.287 28.738 0.024 0.000 1.183 411 Q HN 0.486 nan 8.270 nan 0.000 0.392 412 L N 0.838 122.032 121.223 -0.048 0.000 2.401 412 L HA 0.596 4.868 4.340 -0.113 0.000 0.266 412 L C 0.643 177.451 176.870 -0.104 0.000 0.991 412 L CA -1.096 53.666 54.840 -0.131 0.000 0.818 412 L CB 2.202 44.072 42.059 -0.314 0.000 1.321 412 L HN 0.639 nan 8.230 nan 0.000 0.413 413 G N 0.511 109.254 108.800 -0.094 0.000 2.599 413 G HA2 0.500 4.392 3.960 -0.113 0.000 0.264 413 G HA3 0.500 4.392 3.960 -0.113 0.000 0.264 413 G C 0.100 174.948 174.900 -0.087 0.000 1.200 413 G CA 0.149 45.203 45.100 -0.077 0.000 0.896 413 G HN 0.727 nan 8.290 nan 0.000 0.536 414 G N -1.248 107.511 108.800 -0.069 0.000 2.583 414 G HA2 0.629 4.521 3.960 -0.113 0.000 0.280 414 G HA3 0.629 4.521 3.960 -0.113 0.000 0.280 414 G C 0.260 175.128 174.900 -0.054 0.000 1.376 414 G CA -0.037 45.026 45.100 -0.063 0.000 1.043 414 G HN 0.921 nan 8.290 nan 0.000 0.538 415 G N -1.788 106.988 108.800 -0.040 0.000 2.613 415 G HA2 0.520 4.412 3.960 -0.113 0.000 0.303 415 G HA3 0.520 4.412 3.960 -0.113 0.000 0.303 415 G C -0.723 174.162 174.900 -0.024 0.000 1.312 415 G CA -0.683 44.398 45.100 -0.031 0.000 1.036 415 G HN 0.389 nan 8.290 nan 0.000 0.513 416 L N 0.058 121.270 121.223 -0.018 0.000 2.357 416 L HA 0.553 4.825 4.340 -0.113 0.000 0.273 416 L C 0.369 177.234 176.870 -0.008 0.000 1.080 416 L CA -0.279 54.552 54.840 -0.014 0.000 0.803 416 L CB 1.289 43.341 42.059 -0.012 0.000 1.174 416 L HN 0.803 nan 8.230 nan 0.000 0.443 417 E N 0.000 120.195 120.200 -0.009 0.000 2.725 417 E HA 0.000 4.282 4.350 -0.113 0.000 0.291 417 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 417 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 417 E HN 0.000 nan 8.360 nan 0.000 0.440