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 3gdo_1_A DATA FIRST_RESID 10 DATA SEQUENCE SLDTIKVGIL GYGLSGSVFH GPLLDVLDEY QISKIMTSRT EEVKRDFPDA DATA SEQUENCE EVVHELEEIT NDPAIELVIV TTPSGLHYEH TMACIQAGKH VVMEKPMTAT DATA SEQUENCE AEEGETLKRA ADEKGVLLSV YHNRRWDNDF LTIKKLISEG SLEDINTYQV DATA SEQUENCE SYNRYRPEVX XXXXXXXXXA TGTLYDLGSH IIDQTLHLFG MPKAVTANVM DATA SEQUENCE AQRENAETVD YFHLTLDYGK LQAILYGGSI VPANGPRYQI HGKDSSFIKY DATA SEQUENCE GIDGQEDALR AGRKPEDDSW GADVPEFYGK LTTIRGSDKK TETIPSVNGS DATA SEQUENCE YLTYYRKIAE SIREGAALPV TAEEGINVIR IIEAAMESSK EKRTIMLE 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.585 174.600 -0.025 0.000 1.055 10 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 10 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 11 L N 2.605 123.814 121.223 -0.024 0.000 2.456 11 L HA 0.069 4.411 4.340 0.003 0.000 0.224 11 L C 0.820 177.672 176.870 -0.030 0.000 1.148 11 L CA 0.890 55.715 54.840 -0.024 0.000 0.825 11 L CB -0.146 41.901 42.059 -0.021 0.000 0.937 11 L HN 0.594 nan 8.230 nan 0.000 0.450 12 D N -1.543 118.833 120.400 -0.039 0.000 2.395 12 D HA 0.025 4.667 4.640 0.003 0.000 0.213 12 D C 0.864 177.119 176.300 -0.074 0.000 1.110 12 D CA 0.196 54.165 54.000 -0.052 0.000 0.835 12 D CB 0.150 40.918 40.800 -0.054 0.000 0.965 12 D HN 0.195 nan 8.370 nan 0.000 0.505 13 T N -0.385 114.129 114.554 -0.068 0.000 2.933 13 T HA 0.089 4.441 4.350 0.003 0.000 0.306 13 T C 0.724 175.377 174.700 -0.080 0.000 1.045 13 T CA -0.239 61.811 62.100 -0.084 0.000 1.143 13 T CB 0.558 69.399 68.868 -0.044 0.000 1.003 13 T HN -0.043 nan 8.240 nan 0.000 0.540 14 I N 3.364 123.855 120.570 -0.133 0.000 2.452 14 I HA 0.154 4.326 4.170 0.003 0.000 0.287 14 I C 0.832 176.979 176.117 0.050 0.000 1.079 14 I CA -0.446 60.822 61.300 -0.053 0.000 1.387 14 I CB 0.516 38.438 38.000 -0.129 0.000 1.404 14 I HN 0.413 nan 8.210 nan 0.000 0.522 15 K N 6.543 126.965 120.400 0.036 0.000 2.316 15 K HA 0.363 4.685 4.320 0.003 0.000 0.289 15 K C -0.655 175.962 176.600 0.028 0.000 1.070 15 K CA -0.375 55.924 56.287 0.020 0.000 0.928 15 K CB 1.121 33.618 32.500 -0.006 0.000 1.039 15 K HN 0.268 nan 8.250 nan 0.000 0.480 16 V N 1.661 121.577 119.914 0.002 0.000 2.472 16 V HA 0.495 4.617 4.120 0.003 0.000 0.290 16 V C 0.754 176.795 176.094 -0.089 0.000 1.037 16 V CA -1.022 61.255 62.300 -0.038 0.000 0.908 16 V CB 1.774 33.537 31.823 -0.100 0.000 0.985 16 V HN 0.814 nan 8.190 nan 0.000 0.454 17 G N 4.452 113.202 108.800 -0.083 0.000 2.368 17 G HA2 0.704 4.666 3.960 0.003 0.000 0.320 17 G HA3 0.704 4.666 3.960 0.003 0.000 0.320 17 G C -0.802 174.029 174.900 -0.115 0.000 1.158 17 G CA -0.515 44.522 45.100 -0.105 0.000 0.912 17 G HN 0.630 nan 8.290 nan 0.000 0.456 18 I N 2.466 122.957 120.570 -0.132 0.000 2.354 18 I HA 0.261 4.433 4.170 0.003 0.000 0.292 18 I C -0.115 175.955 176.117 -0.078 0.000 0.989 18 I CA -0.580 60.653 61.300 -0.111 0.000 1.188 18 I CB 1.795 39.734 38.000 -0.101 0.000 1.342 18 I HN 0.116 nan 8.210 nan 0.000 0.457 19 L N 6.596 127.780 121.223 -0.064 0.000 2.260 19 L HA 0.653 4.995 4.340 0.003 0.000 0.289 19 L C 0.616 177.502 176.870 0.027 0.000 1.057 19 L CA -0.350 54.469 54.840 -0.036 0.000 0.811 19 L CB 0.535 42.566 42.059 -0.046 0.000 1.184 19 L HN 0.929 nan 8.230 nan 0.000 0.429 20 G N 2.329 111.166 108.800 0.062 0.000 2.785 20 G HA2 -0.264 3.698 3.960 0.003 0.000 0.686 20 G HA3 -0.264 3.698 3.960 0.003 0.000 0.686 20 G C -1.203 173.805 174.900 0.181 0.000 1.155 20 G CA -0.617 44.548 45.100 0.109 0.000 0.760 20 G HN 0.604 nan 8.290 nan 0.000 0.624 21 Y N 2.195 122.504 120.300 0.014 0.000 2.685 21 Y HA 0.500 5.052 4.550 0.004 0.000 0.257 21 Y C 1.347 177.259 175.900 0.019 0.000 1.053 21 Y CA 0.497 58.608 58.100 0.019 0.000 1.106 21 Y CB 0.059 38.535 38.460 0.027 0.000 1.193 21 Y HN 1.016 nan 8.280 nan 0.000 0.602 22 G N 0.083 108.856 108.800 -0.046 0.000 2.514 22 G HA2 0.030 3.992 3.960 0.003 0.000 0.245 22 G HA3 0.030 3.992 3.960 0.003 0.000 0.245 22 G C 0.881 175.660 174.900 -0.202 0.000 1.488 22 G CA 0.125 45.169 45.100 -0.092 0.000 1.063 22 G HN 0.331 nan 8.290 nan 0.000 0.557 23 L N -0.213 120.915 121.223 -0.159 0.000 2.012 23 L HA -0.095 4.247 4.340 0.003 0.000 0.210 23 L C 2.981 179.641 176.870 -0.350 0.000 1.073 23 L CA 2.698 57.376 54.840 -0.270 0.000 0.748 23 L CB -0.775 41.179 42.059 -0.175 0.000 0.891 23 L HN 0.406 nan 8.230 nan 0.000 0.431 24 S N -0.282 115.377 115.700 -0.069 0.000 2.343 24 S HA -0.114 4.358 4.470 0.003 0.000 0.219 24 S C 1.893 176.577 174.600 0.141 0.000 1.033 24 S CA 1.179 59.488 58.200 0.182 0.000 1.014 24 S CB -1.139 62.216 63.200 0.259 0.000 0.915 24 S HN 0.706 nan 8.310 nan 0.000 0.435 25 G N 1.380 110.185 108.800 0.008 0.000 2.491 25 G HA2 -0.257 3.705 3.960 0.003 0.000 0.218 25 G HA3 -0.257 3.705 3.960 0.003 0.000 0.218 25 G C 1.666 176.508 174.900 -0.096 0.000 1.180 25 G CA 1.648 46.749 45.100 0.001 0.000 0.774 25 G HN 0.670 nan 8.290 nan 0.000 0.562 26 S N -0.960 114.457 115.700 -0.472 0.000 2.478 26 S HA 0.203 4.675 4.470 0.003 0.000 0.222 26 S C 1.847 176.300 174.600 -0.245 0.000 1.008 26 S CA 1.003 58.822 58.200 -0.636 0.000 0.928 26 S CB 0.530 63.039 63.200 -1.151 0.000 0.781 26 S HN 0.135 nan 8.310 nan 0.000 0.518 27 V N -0.585 119.158 119.914 -0.286 0.000 3.090 27 V HA 0.338 4.460 4.120 0.003 0.000 0.237 27 V C 1.347 177.375 176.094 -0.111 0.000 1.209 27 V CA 0.416 62.536 62.300 -0.300 0.000 1.209 27 V CB -0.337 31.114 31.823 -0.619 0.000 0.971 27 V HN 0.410 nan 8.190 nan 0.000 0.477 28 F N -0.675 119.319 119.950 0.074 0.000 2.656 28 F HA 0.295 4.823 4.527 0.003 0.000 0.291 28 F C 2.189 177.880 175.800 -0.180 0.000 1.122 28 F CA 0.411 58.424 58.000 0.022 0.000 1.427 28 F CB -0.341 38.675 39.000 0.027 0.000 1.125 28 F HN 0.218 nan 8.300 nan 0.000 0.583 29 H N -1.576 117.580 119.070 0.143 0.000 2.338 29 H HA 0.255 4.813 4.556 0.003 0.000 0.291 29 H C 2.376 177.685 175.328 -0.031 0.000 0.989 29 H CA 0.903 56.959 56.048 0.014 0.000 1.281 29 H CB -0.638 29.077 29.762 -0.078 0.000 1.484 29 H HN 0.178 nan 8.280 nan 0.000 0.576 30 G N 2.729 111.628 108.800 0.166 0.000 2.599 30 G HA2 -0.244 3.718 3.960 0.003 0.000 0.219 30 G HA3 -0.244 3.718 3.960 0.003 0.000 0.219 30 G C -0.819 174.248 174.900 0.279 0.000 1.193 30 G CA 1.029 46.262 45.100 0.221 0.000 0.778 30 G HN 0.341 nan 8.290 nan 0.000 0.589 31 P HA 0.075 nan 4.420 nan 0.000 0.223 31 P C 1.910 179.250 177.300 0.066 0.000 1.151 31 P CA 0.515 63.710 63.100 0.158 0.000 0.787 31 P CB -0.005 31.761 31.700 0.110 0.000 0.788 32 L N -1.585 119.665 121.223 0.045 0.000 2.068 32 L HA -0.063 4.279 4.340 0.003 0.000 0.204 32 L C 2.328 179.145 176.870 -0.089 0.000 1.076 32 L CA 1.049 55.888 54.840 -0.001 0.000 0.753 32 L CB -1.005 41.121 42.059 0.112 0.000 0.910 32 L HN -0.083 nan 8.230 nan 0.000 0.439 33 L N 0.033 121.118 121.223 -0.229 0.000 2.127 33 L HA -0.263 4.079 4.340 0.003 0.000 0.211 33 L C 2.093 178.901 176.870 -0.103 0.000 1.089 33 L CA 1.328 55.953 54.840 -0.358 0.000 0.757 33 L CB -0.503 41.237 42.059 -0.531 0.000 0.899 33 L HN 0.316 nan 8.230 nan 0.000 0.434 34 D N -0.375 120.034 120.400 0.015 0.000 2.219 34 D HA -0.141 4.502 4.640 0.003 0.000 0.205 34 D C 1.895 178.233 176.300 0.063 0.000 0.970 34 D CA 1.115 55.190 54.000 0.126 0.000 0.851 34 D CB 0.269 41.238 40.800 0.281 0.000 0.943 34 D HN 0.229 nan 8.370 nan 0.000 0.488 35 V N -1.536 118.387 119.914 0.015 0.000 3.647 35 V HA 0.290 4.412 4.120 0.003 0.000 0.279 35 V C 0.513 176.614 176.094 0.012 0.000 1.314 35 V CA -0.151 62.145 62.300 -0.007 0.000 1.125 35 V CB -0.456 31.326 31.823 -0.068 0.000 0.907 35 V HN 0.009 nan 8.190 nan 0.000 0.434 36 L N 2.516 123.768 121.223 0.048 0.000 2.262 36 L HA 0.426 4.768 4.340 0.003 0.000 0.288 36 L C 0.686 177.612 176.870 0.094 0.000 1.035 36 L CA -0.431 54.467 54.840 0.097 0.000 0.820 36 L CB 1.431 43.619 42.059 0.216 0.000 1.204 36 L HN 0.294 nan 8.230 nan 0.000 0.424 37 D N -0.017 120.405 120.400 0.037 0.000 2.363 37 D HA -0.151 4.491 4.640 0.003 0.000 0.220 37 D C 1.087 177.370 176.300 -0.029 0.000 0.994 37 D CA 0.383 54.392 54.000 0.014 0.000 0.890 37 D CB 0.173 40.974 40.800 0.002 0.000 0.906 37 D HN 0.460 nan 8.370 nan 0.000 0.530 38 E N -0.818 119.334 120.200 -0.080 0.000 2.463 38 E HA -0.062 4.290 4.350 0.003 0.000 0.201 38 E C -0.470 175.880 176.600 -0.416 0.000 1.045 38 E CA 0.669 56.914 56.400 -0.258 0.000 0.872 38 E CB -0.187 29.292 29.700 -0.368 0.000 0.797 38 E HN 0.456 nan 8.360 nan 0.000 0.538 39 Y N -0.418 119.851 120.300 -0.052 0.000 2.462 39 Y HA 0.439 4.992 4.550 0.005 0.000 0.346 39 Y C -0.258 175.598 175.900 -0.074 0.000 0.976 39 Y CA -1.287 56.769 58.100 -0.073 0.000 1.044 39 Y CB 1.802 40.190 38.460 -0.119 0.000 1.230 39 Y HN -0.280 nan 8.280 nan 0.000 0.455 40 Q N 2.722 122.580 119.800 0.097 0.000 2.341 40 Q HA 0.503 4.845 4.340 0.003 0.000 0.268 40 Q C -1.426 174.554 176.000 -0.033 0.000 1.013 40 Q CA -0.342 55.472 55.803 0.019 0.000 0.798 40 Q CB 0.957 29.693 28.738 -0.003 0.000 1.253 40 Q HN 0.685 nan 8.270 nan 0.000 0.457 41 I N 3.444 123.948 120.570 -0.109 0.000 2.494 41 I HA 0.041 4.213 4.170 0.003 0.000 0.289 41 I C 0.568 176.586 176.117 -0.165 0.000 1.106 41 I CA 0.328 61.495 61.300 -0.220 0.000 1.369 41 I CB 0.686 38.401 38.000 -0.475 0.000 1.410 41 I HN 0.727 nan 8.210 nan 0.000 0.523 42 S N 4.880 120.499 115.700 -0.135 0.000 2.510 42 S HA 0.197 4.669 4.470 0.003 0.000 0.230 42 S C 0.453 174.981 174.600 -0.120 0.000 1.066 42 S CA 0.384 58.522 58.200 -0.102 0.000 0.941 42 S CB 0.334 63.489 63.200 -0.074 0.000 0.829 42 S HN 0.535 nan 8.310 nan 0.000 0.530 43 K N 0.486 120.802 120.400 -0.141 0.000 2.498 43 K HA 0.595 4.917 4.320 0.003 0.000 0.254 43 K C -1.682 174.814 176.600 -0.173 0.000 0.933 43 K CA -0.293 55.906 56.287 -0.147 0.000 0.806 43 K CB 2.397 34.824 32.500 -0.122 0.000 1.301 43 K HN 0.037 nan 8.250 nan 0.000 0.432 44 I N 2.843 123.300 120.570 -0.189 0.000 2.478 44 I HA 0.293 4.465 4.170 0.003 0.000 0.287 44 I C -0.634 175.383 176.117 -0.167 0.000 1.042 44 I CA -0.636 60.552 61.300 -0.187 0.000 1.067 44 I CB 1.966 39.802 38.000 -0.273 0.000 1.233 44 I HN 0.505 nan 8.210 nan 0.000 0.431 45 M N 7.162 126.691 119.600 -0.118 0.000 2.135 45 M HA 0.381 4.863 4.480 0.003 0.000 0.345 45 M C -0.673 175.611 176.300 -0.027 0.000 1.340 45 M CA 0.608 55.847 55.300 -0.101 0.000 1.162 45 M CB 0.433 32.975 32.600 -0.097 0.000 1.570 45 M HN 0.732 nan 8.290 nan 0.000 0.454 46 T N 1.285 115.829 114.554 -0.017 0.000 2.786 46 T HA 0.309 4.661 4.350 0.003 0.000 0.316 46 T C 0.390 175.189 174.700 0.166 0.000 1.503 46 T CA -0.126 62.023 62.100 0.081 0.000 1.019 46 T CB 1.300 70.226 68.868 0.097 0.000 1.415 46 T HN 0.677 nan 8.240 nan 0.000 0.496 47 S N 1.186 116.998 115.700 0.188 0.000 2.575 47 S HA 0.219 4.691 4.470 0.003 0.000 0.215 47 S C 0.834 175.525 174.600 0.152 0.000 0.966 47 S CA -0.289 58.034 58.200 0.206 0.000 0.911 47 S CB -0.244 63.012 63.200 0.093 0.000 0.780 47 S HN 0.622 nan 8.310 nan 0.000 0.514 48 R N 2.207 122.786 120.500 0.132 0.000 4.792 48 R HA 0.250 4.592 4.340 0.003 0.000 0.205 48 R C 0.703 177.045 176.300 0.071 0.000 1.875 48 R CA 0.157 56.327 56.100 0.117 0.000 1.588 48 R CB -0.558 29.856 30.300 0.189 0.000 1.401 48 R HN 0.355 nan 8.270 nan 0.000 0.834 49 T N 0.432 115.032 114.554 0.076 0.000 2.652 49 T HA -0.167 4.185 4.350 0.003 0.000 0.267 49 T C 1.529 176.239 174.700 0.016 0.000 1.039 49 T CA 1.039 63.163 62.100 0.041 0.000 1.153 49 T CB 0.056 68.976 68.868 0.086 0.000 0.863 49 T HN 0.379 nan 8.240 nan 0.000 0.428 50 E N 0.969 121.187 120.200 0.031 0.000 2.118 50 E HA -0.133 4.219 4.350 0.003 0.000 0.195 50 E C 2.225 178.841 176.600 0.027 0.000 0.992 50 E CA 0.940 57.354 56.400 0.024 0.000 0.804 50 E CB -0.211 29.505 29.700 0.028 0.000 0.741 50 E HN 0.617 nan 8.360 nan 0.000 0.458 51 E N 0.212 120.443 120.200 0.052 0.000 2.047 51 E HA -0.116 4.236 4.350 0.003 0.000 0.191 51 E C 2.187 178.827 176.600 0.066 0.000 0.987 51 E CA 0.852 57.309 56.400 0.095 0.000 0.799 51 E CB 0.229 30.043 29.700 0.190 0.000 0.752 51 E HN -0.001 nan 8.360 nan 0.000 0.449 52 V N 1.823 121.709 119.914 -0.047 0.000 2.392 52 V HA -0.262 3.860 4.120 0.003 0.000 0.249 52 V C 2.251 178.325 176.094 -0.032 0.000 1.059 52 V CA 1.477 63.689 62.300 -0.146 0.000 1.051 52 V CB -0.440 31.211 31.823 -0.287 0.000 0.658 52 V HN 0.185 nan 8.190 nan 0.000 0.455 53 K N 0.193 120.579 120.400 -0.024 0.000 2.063 53 K HA -0.164 4.158 4.320 0.003 0.000 0.208 53 K C 2.301 178.891 176.600 -0.017 0.000 1.048 53 K CA 1.512 57.792 56.287 -0.012 0.000 0.928 53 K CB -0.372 32.124 32.500 -0.007 0.000 0.713 53 K HN 0.451 nan 8.250 nan 0.000 0.442 54 R N 0.600 121.088 120.500 -0.020 0.000 2.066 54 R HA -0.103 4.239 4.340 0.003 0.000 0.232 54 R C 1.877 178.118 176.300 -0.097 0.000 1.131 54 R CA 1.513 57.590 56.100 -0.039 0.000 0.955 54 R CB -0.118 30.168 30.300 -0.023 0.000 0.851 54 R HN 0.188 nan 8.270 nan 0.000 0.432 55 D N -0.606 119.715 120.400 -0.132 0.000 2.120 55 D HA -0.046 4.596 4.640 0.003 0.000 0.202 55 D C 0.009 175.899 176.300 -0.684 0.000 0.972 55 D CA 1.183 54.956 54.000 -0.378 0.000 0.837 55 D CB 0.202 40.834 40.800 -0.280 0.000 0.989 55 D HN 0.056 nan 8.370 nan 0.000 0.469 56 F N -0.249 119.683 119.950 -0.030 0.000 2.531 56 F HA 0.308 4.837 4.527 0.002 0.000 0.333 56 F C -1.819 173.947 175.800 -0.057 0.000 1.292 56 F CA -2.096 55.875 58.000 -0.048 0.000 1.184 56 F CB 1.816 40.771 39.000 -0.075 0.000 1.426 56 F HN -0.196 nan 8.300 nan 0.000 0.559 57 P HA -0.181 nan 4.420 nan 0.000 0.218 57 P C 0.802 178.122 177.300 0.033 0.000 1.146 57 P CA 1.593 64.710 63.100 0.028 0.000 0.820 57 P CB 0.334 32.039 31.700 0.008 0.000 0.778 58 D N -1.875 118.559 120.400 0.056 0.000 2.379 58 D HA 0.160 4.802 4.640 0.003 0.000 0.208 58 D C 0.844 177.148 176.300 0.007 0.000 1.065 58 D CA 0.067 54.084 54.000 0.028 0.000 0.848 58 D CB 0.099 40.916 40.800 0.029 0.000 0.949 58 D HN 0.078 nan 8.370 nan 0.000 0.509 59 A N 1.029 123.858 122.820 0.016 0.000 2.407 59 A HA 0.187 4.509 4.320 0.003 0.000 0.248 59 A C 0.344 177.888 177.584 -0.066 0.000 1.082 59 A CA -0.203 51.801 52.037 -0.056 0.000 0.785 59 A CB 0.677 19.610 19.000 -0.113 0.000 1.020 59 A HN 0.028 nan 8.150 nan 0.000 0.489 60 E N 1.481 121.626 120.200 -0.090 0.000 2.227 60 E HA 0.467 4.819 4.350 0.003 0.000 0.282 60 E C -1.037 175.479 176.600 -0.141 0.000 1.015 60 E CA -0.546 55.795 56.400 -0.097 0.000 0.823 60 E CB 0.960 30.608 29.700 -0.086 0.000 1.081 60 E HN 0.408 nan 8.360 nan 0.000 0.396 61 V N 5.174 124.993 119.914 -0.158 0.000 2.546 61 V HA 0.304 4.426 4.120 0.003 0.000 0.284 61 V C 0.352 176.254 176.094 -0.320 0.000 1.050 61 V CA -0.426 61.734 62.300 -0.233 0.000 0.981 61 V CB 0.982 32.675 31.823 -0.217 0.000 0.990 61 V HN 0.580 nan 8.190 nan 0.000 0.474 62 V N 1.689 121.376 119.914 -0.378 0.000 3.126 62 V HA 0.634 4.756 4.120 0.003 0.000 0.314 62 V C 0.087 175.845 176.094 -0.559 0.000 1.138 62 V CA -0.482 61.566 62.300 -0.420 0.000 1.034 62 V CB 2.279 33.979 31.823 -0.206 0.000 1.075 62 V HN 0.791 nan 8.190 nan 0.000 0.442 63 H N 0.118 119.168 119.070 -0.034 0.000 3.241 63 H HA 0.361 4.919 4.556 0.003 0.000 0.260 63 H C -0.007 175.306 175.328 -0.024 0.000 1.084 63 H CA 0.527 56.562 56.048 -0.023 0.000 1.203 63 H CB 0.913 30.668 29.762 -0.013 0.000 1.524 63 H HN 0.900 nan 8.280 nan 0.000 0.521 64 E N 0.675 120.900 120.200 0.042 0.000 2.277 64 E HA 0.202 4.554 4.350 0.003 0.000 0.266 64 E C 0.382 176.950 176.600 -0.053 0.000 0.901 64 E CA -0.797 55.606 56.400 0.006 0.000 0.782 64 E CB 2.452 32.163 29.700 0.018 0.000 1.228 64 E HN -0.146 nan 8.360 nan 0.000 0.424 65 L N 1.473 122.646 121.223 -0.082 0.000 2.081 65 L HA -0.185 4.157 4.340 0.003 0.000 0.212 65 L C 1.705 178.517 176.870 -0.097 0.000 1.080 65 L CA 2.076 56.832 54.840 -0.140 0.000 0.754 65 L CB -0.558 41.391 42.059 -0.182 0.000 0.893 65 L HN 0.669 nan 8.230 nan 0.000 0.433 66 E N -0.212 119.951 120.200 -0.062 0.000 2.150 66 E HA -0.182 4.170 4.350 0.003 0.000 0.193 66 E C 2.036 178.605 176.600 -0.051 0.000 0.985 66 E CA 1.181 57.552 56.400 -0.048 0.000 0.814 66 E CB -0.169 29.514 29.700 -0.029 0.000 0.752 66 E HN 0.597 nan 8.360 nan 0.000 0.466 67 E N -0.102 120.066 120.200 -0.054 0.000 2.209 67 E HA -0.170 4.182 4.350 0.003 0.000 0.196 67 E C 1.766 178.323 176.600 -0.072 0.000 0.993 67 E CA 0.791 57.156 56.400 -0.060 0.000 0.819 67 E CB -0.033 29.627 29.700 -0.066 0.000 0.745 67 E HN 0.359 nan 8.360 nan 0.000 0.477 68 I N 0.456 120.976 120.570 -0.083 0.000 2.729 68 I HA -0.146 4.026 4.170 0.003 0.000 0.256 68 I C 2.639 178.710 176.117 -0.076 0.000 1.115 68 I CA 1.128 62.376 61.300 -0.086 0.000 1.446 68 I CB -0.061 37.877 38.000 -0.104 0.000 1.176 68 I HN 0.132 nan 8.210 nan 0.000 0.446 69 T N -1.750 112.758 114.554 -0.077 0.000 2.951 69 T HA -0.027 4.326 4.350 0.003 0.000 0.268 69 T C 1.341 176.008 174.700 -0.056 0.000 1.073 69 T CA 0.978 63.037 62.100 -0.068 0.000 1.134 69 T CB -0.289 68.539 68.868 -0.066 0.000 0.884 69 T HN 0.116 nan 8.240 nan 0.000 0.479 70 N N 1.591 120.261 118.700 -0.050 0.000 2.270 70 N HA 0.126 4.868 4.740 0.003 0.000 0.198 70 N C -0.430 175.055 175.510 -0.041 0.000 1.117 70 N CA 0.036 53.061 53.050 -0.041 0.000 0.845 70 N CB 0.096 38.563 38.487 -0.034 0.000 0.980 70 N HN 0.494 nan 8.380 nan 0.000 0.486 71 D N 1.019 121.391 120.400 -0.047 0.000 2.347 71 D HA 0.183 4.825 4.640 0.003 0.000 0.235 71 D C -1.670 174.604 176.300 -0.043 0.000 1.149 71 D CA -2.051 51.923 54.000 -0.044 0.000 0.850 71 D CB 1.809 42.579 40.800 -0.050 0.000 1.061 71 D HN -0.021 nan 8.370 nan 0.000 0.487 72 P HA -0.051 nan 4.420 nan 0.000 0.218 72 P C 0.935 178.214 177.300 -0.035 0.000 1.149 72 P CA 0.871 63.949 63.100 -0.037 0.000 0.817 72 P CB 0.231 31.913 31.700 -0.030 0.000 0.785 73 A N -0.564 122.236 122.820 -0.033 0.000 2.015 73 A HA -0.052 4.270 4.320 0.003 0.000 0.219 73 A C 1.175 178.742 177.584 -0.028 0.000 1.163 73 A CA 0.632 52.652 52.037 -0.029 0.000 0.646 73 A CB -1.020 17.963 19.000 -0.028 0.000 0.806 73 A HN 0.039 nan 8.150 nan 0.000 0.448 74 I N 1.116 121.665 120.570 -0.035 0.000 2.598 74 I HA 0.040 4.212 4.170 0.003 0.000 0.284 74 I C 0.841 176.942 176.117 -0.026 0.000 1.140 74 I CA 0.482 61.763 61.300 -0.032 0.000 1.420 74 I CB 0.298 38.270 38.000 -0.047 0.000 1.387 74 I HN 0.447 nan 8.210 nan 0.000 0.553 75 E N 4.596 124.799 120.200 0.005 0.000 2.290 75 E HA 0.110 4.462 4.350 0.003 0.000 0.199 75 E C -0.306 176.343 176.600 0.082 0.000 0.912 75 E CA 0.044 56.464 56.400 0.034 0.000 0.924 75 E CB 0.557 30.311 29.700 0.089 0.000 0.901 75 E HN 0.330 nan 8.360 nan 0.000 0.487 76 L N 1.273 122.554 121.223 0.098 0.000 2.362 76 L HA 0.411 4.753 4.340 0.003 0.000 0.275 76 L C -1.316 175.581 176.870 0.044 0.000 0.998 76 L CA -0.935 53.981 54.840 0.127 0.000 0.820 76 L CB 2.064 44.235 42.059 0.187 0.000 1.270 76 L HN -0.273 nan 8.230 nan 0.000 0.415 77 V N 5.910 125.843 119.914 0.030 0.000 2.487 77 V HA 0.495 4.617 4.120 0.003 0.000 0.298 77 V C -0.249 175.833 176.094 -0.020 0.000 1.028 77 V CA -0.631 61.657 62.300 -0.020 0.000 0.860 77 V CB 1.758 33.556 31.823 -0.042 0.000 0.991 77 V HN 0.509 nan 8.190 nan 0.000 0.427 78 I N 5.304 125.834 120.570 -0.066 0.000 2.304 78 I HA 0.307 4.479 4.170 0.003 0.000 0.291 78 I C 0.045 176.089 176.117 -0.122 0.000 1.018 78 I CA -0.457 60.775 61.300 -0.113 0.000 1.260 78 I CB 1.337 39.215 38.000 -0.203 0.000 1.390 78 I HN 0.229 nan 8.210 nan 0.000 0.475 79 V N 6.696 126.550 119.914 -0.099 0.000 2.353 79 V HA 0.184 4.307 4.120 0.003 0.000 0.264 79 V C 1.216 177.286 176.094 -0.040 0.000 1.049 79 V CA -0.120 62.155 62.300 -0.041 0.000 0.896 79 V CB 0.766 32.570 31.823 -0.032 0.000 1.025 79 V HN 0.920 nan 8.190 nan 0.000 0.475 80 T N -0.408 114.135 114.554 -0.018 0.000 3.132 80 T HA 0.092 4.444 4.350 0.003 0.000 0.274 80 T C 0.690 175.436 174.700 0.078 0.000 1.011 80 T CA 0.142 62.245 62.100 0.005 0.000 0.899 80 T CB -0.155 68.688 68.868 -0.042 0.000 1.089 80 T HN 0.656 nan 8.240 nan 0.000 0.543 81 T N 1.788 116.421 114.554 0.131 0.000 2.900 81 T HA 0.416 4.768 4.350 0.003 0.000 0.307 81 T C -2.596 172.151 174.700 0.078 0.000 1.065 81 T CA -1.275 60.908 62.100 0.139 0.000 1.105 81 T CB 0.058 69.076 68.868 0.250 0.000 0.979 81 T HN 0.040 nan 8.240 nan 0.000 0.544 82 P HA 0.137 nan 4.420 nan 0.000 0.269 82 P C 1.042 178.242 177.300 -0.168 0.000 1.211 82 P CA -0.208 62.860 63.100 -0.052 0.000 0.781 82 P CB 0.243 31.912 31.700 -0.052 0.000 0.877 83 S N 1.487 117.021 115.700 -0.276 0.000 2.399 83 S HA -0.228 4.245 4.470 0.003 0.000 0.235 83 S C 2.061 176.355 174.600 -0.509 0.000 1.063 83 S CA 2.187 60.051 58.200 -0.561 0.000 1.070 83 S CB -1.177 61.783 63.200 -0.400 0.000 0.904 83 S HN 0.778 nan 8.310 nan 0.000 0.456 84 G N 0.322 108.967 108.800 -0.259 0.000 2.453 84 G HA2 -0.138 3.824 3.960 0.003 0.000 0.215 84 G HA3 -0.138 3.824 3.960 0.003 0.000 0.215 84 G C 1.152 175.992 174.900 -0.100 0.000 1.201 84 G CA 0.682 45.685 45.100 -0.161 0.000 0.784 84 G HN 0.466 nan 8.290 nan 0.000 0.545 85 L N 1.046 122.194 121.223 -0.125 0.000 2.627 85 L HA 0.219 4.562 4.340 0.003 0.000 0.233 85 L C 2.129 178.862 176.870 -0.228 0.000 1.144 85 L CA 0.845 55.572 54.840 -0.189 0.000 0.892 85 L CB -0.346 41.546 42.059 -0.279 0.000 1.039 85 L HN 0.676 nan 8.230 nan 0.000 0.442 86 H N -4.099 114.885 119.070 -0.144 0.000 2.562 86 H HA -0.091 4.467 4.556 0.005 0.000 0.267 86 H C 1.992 177.335 175.328 0.024 0.000 0.959 86 H CA 0.587 56.596 56.048 -0.065 0.000 1.204 86 H CB -0.144 29.611 29.762 -0.011 0.000 1.430 86 H HN 0.390 nan 8.280 nan 0.000 0.545 87 Y N 2.080 122.547 120.300 0.279 0.000 2.133 87 Y HA -0.165 4.386 4.550 0.003 0.000 0.287 87 Y C 2.660 178.583 175.900 0.040 0.000 1.134 87 Y CA 1.928 60.088 58.100 0.100 0.000 1.133 87 Y CB -0.142 38.387 38.460 0.114 0.000 0.987 87 Y HN 0.314 nan 8.280 nan 0.000 0.502 88 E N -0.612 119.695 120.200 0.179 0.000 2.070 88 E HA -0.328 4.024 4.350 0.003 0.000 0.197 88 E C 2.023 178.671 176.600 0.079 0.000 1.004 88 E CA 2.041 58.498 56.400 0.095 0.000 0.805 88 E CB -0.485 29.277 29.700 0.104 0.000 0.744 88 E HN 0.756 nan 8.360 nan 0.000 0.451 89 H N -1.000 118.065 119.070 -0.009 0.000 2.321 89 H HA -0.077 4.481 4.556 0.003 0.000 0.300 89 H C 2.293 177.563 175.328 -0.097 0.000 1.087 89 H CA 1.377 57.403 56.048 -0.036 0.000 1.319 89 H CB 0.071 29.832 29.762 -0.001 0.000 1.379 89 H HN 0.194 nan 8.280 nan 0.000 0.501 90 T N 0.892 115.432 114.554 -0.025 0.000 2.708 90 T HA -0.201 4.151 4.350 0.003 0.000 0.266 90 T C 2.026 176.627 174.700 -0.165 0.000 1.037 90 T CA 1.398 63.418 62.100 -0.133 0.000 1.146 90 T CB -0.252 68.476 68.868 -0.234 0.000 0.865 90 T HN 0.138 nan 8.240 nan 0.000 0.435 91 M N 1.740 121.185 119.600 -0.258 0.000 2.108 91 M HA 0.024 4.506 4.480 0.003 0.000 0.261 91 M C 2.323 178.556 176.300 -0.112 0.000 1.066 91 M CA 1.483 56.644 55.300 -0.231 0.000 1.107 91 M CB -0.948 31.458 32.600 -0.323 0.000 1.356 91 M HN 0.230 nan 8.290 nan 0.000 0.406 92 A N -1.079 121.699 122.820 -0.070 0.000 1.902 92 A HA -0.191 4.131 4.320 0.003 0.000 0.217 92 A C 2.378 179.928 177.584 -0.057 0.000 1.181 92 A CA 1.914 53.925 52.037 -0.044 0.000 0.623 92 A CB -1.528 17.461 19.000 -0.018 0.000 0.818 92 A HN 0.676 nan 8.150 nan 0.000 0.443 93 C N -0.549 118.712 119.300 -0.065 0.000 2.432 93 C HA -0.095 4.367 4.460 0.003 0.000 0.277 93 C C 2.562 177.511 174.990 -0.068 0.000 1.249 93 C CA 0.935 59.912 59.018 -0.068 0.000 1.725 93 C CB -1.382 26.320 27.740 -0.064 0.000 2.028 93 C HN 0.626 nan 8.230 nan 0.000 0.477 94 I N 0.521 121.050 120.570 -0.069 0.000 2.163 94 I HA -0.253 3.919 4.170 0.003 0.000 0.243 94 I C 2.684 178.767 176.117 -0.058 0.000 1.085 94 I CA 1.419 62.681 61.300 -0.062 0.000 1.347 94 I CB -0.664 37.299 38.000 -0.063 0.000 1.044 94 I HN 0.377 nan 8.210 nan 0.000 0.408 95 Q N 0.615 120.382 119.800 -0.055 0.000 2.170 95 Q HA -0.095 4.247 4.340 0.003 0.000 0.203 95 Q C 2.217 178.191 176.000 -0.044 0.000 0.976 95 Q CA 1.613 57.391 55.803 -0.043 0.000 0.858 95 Q CB -0.437 28.280 28.738 -0.035 0.000 0.907 95 Q HN 0.562 nan 8.270 nan 0.000 0.433 96 A N -0.267 122.522 122.820 -0.052 0.000 2.235 96 A HA 0.320 4.642 4.320 0.003 0.000 0.208 96 A C 1.320 178.863 177.584 -0.069 0.000 1.172 96 A CA 0.860 52.864 52.037 -0.055 0.000 0.786 96 A CB -0.390 18.575 19.000 -0.057 0.000 0.804 96 A HN 0.399 nan 8.150 nan 0.000 0.479 97 G N -0.474 108.279 108.800 -0.079 0.000 2.160 97 G HA2 -0.214 3.748 3.960 0.003 0.000 0.244 97 G HA3 -0.214 3.748 3.960 0.003 0.000 0.244 97 G C -0.111 174.684 174.900 -0.175 0.000 1.022 97 G CA 0.329 45.363 45.100 -0.110 0.000 0.741 97 G HN 0.392 nan 8.290 nan 0.000 0.508 98 K N 0.846 121.154 120.400 -0.155 0.000 2.138 98 K HA 0.430 4.752 4.320 0.003 0.000 0.263 98 K C 0.415 176.908 176.600 -0.178 0.000 0.965 98 K CA -0.823 55.355 56.287 -0.182 0.000 0.868 98 K CB 0.779 33.221 32.500 -0.096 0.000 1.083 98 K HN 0.402 nan 8.250 nan 0.000 0.443 99 H N 0.672 119.743 119.070 0.002 0.000 2.815 99 H HA 0.171 4.729 4.556 0.003 0.000 0.350 99 H C -0.087 175.250 175.328 0.015 0.000 1.080 99 H CA -0.104 55.953 56.048 0.015 0.000 1.433 99 H CB 0.641 30.422 29.762 0.032 0.000 1.432 99 H HN 0.068 nan 8.280 nan 0.000 0.592 100 V N 3.604 123.603 119.914 0.143 0.000 2.588 100 V HA 0.154 4.276 4.120 0.003 0.000 0.304 100 V C -0.078 176.073 176.094 0.095 0.000 1.042 100 V CA -0.833 61.513 62.300 0.076 0.000 0.877 100 V CB 2.417 34.249 31.823 0.015 0.000 0.996 100 V HN 0.448 nan 8.190 nan 0.000 0.425 101 V N 6.025 125.996 119.914 0.095 0.000 2.370 101 V HA 0.478 4.600 4.120 0.003 0.000 0.283 101 V C 0.082 176.196 176.094 0.033 0.000 1.023 101 V CA -0.279 62.094 62.300 0.122 0.000 0.857 101 V CB 1.437 33.391 31.823 0.219 0.000 0.985 101 V HN 0.821 nan 8.190 nan 0.000 0.443 102 M N 3.423 123.042 119.600 0.032 0.000 2.367 102 M HA 0.479 4.961 4.480 0.003 0.000 0.339 102 M C 0.198 176.510 176.300 0.019 0.000 1.177 102 M CA -0.459 54.825 55.300 -0.027 0.000 1.068 102 M CB 1.375 33.928 32.600 -0.078 0.000 1.602 102 M HN 0.535 nan 8.290 nan 0.000 0.457 103 E N 1.666 121.889 120.200 0.038 0.000 2.418 103 E HA 0.056 4.408 4.350 0.003 0.000 0.261 103 E C -0.653 175.970 176.600 0.038 0.000 1.070 103 E CA -0.154 56.305 56.400 0.098 0.000 0.931 103 E CB 0.578 30.359 29.700 0.135 0.000 0.954 103 E HN 0.355 nan 8.360 nan 0.000 0.439 104 K N 1.852 122.213 120.400 -0.065 0.000 2.154 104 K HA 0.305 4.627 4.320 0.003 0.000 0.264 104 K C -2.508 174.063 176.600 -0.048 0.000 1.008 104 K CA -1.795 54.380 56.287 -0.186 0.000 0.937 104 K CB -0.243 31.965 32.500 -0.486 0.000 1.002 104 K HN 0.107 nan 8.250 nan 0.000 0.469 105 P HA 0.039 nan 4.420 nan 0.000 0.278 105 P C 0.379 177.754 177.300 0.125 0.000 1.238 105 P CA -0.621 62.518 63.100 0.066 0.000 0.794 105 P CB 1.050 32.867 31.700 0.195 0.000 0.955 106 M N 1.571 121.254 119.600 0.138 0.000 2.082 106 M HA -0.114 4.368 4.480 0.003 0.000 0.258 106 M C 0.273 176.726 176.300 0.256 0.000 1.071 106 M CA 2.420 57.813 55.300 0.155 0.000 1.103 106 M CB -0.238 32.447 32.600 0.141 0.000 1.307 106 M HN 0.603 nan 8.290 nan 0.000 0.409 107 T N -4.655 110.036 114.554 0.229 0.000 2.787 107 T HA 0.678 5.030 4.350 0.003 0.000 0.297 107 T C 0.352 175.126 174.700 0.122 0.000 1.221 107 T CA -0.500 61.737 62.100 0.229 0.000 1.006 107 T CB 1.254 70.258 68.868 0.227 0.000 1.328 107 T HN 0.160 nan 8.240 nan 0.000 0.509 108 A N 0.844 123.670 122.820 0.011 0.000 1.930 108 A HA 0.320 4.642 4.320 0.003 0.000 0.217 108 A C 1.439 179.104 177.584 0.134 0.000 1.175 108 A CA 1.636 53.648 52.037 -0.041 0.000 0.627 108 A CB -1.051 17.860 19.000 -0.147 0.000 0.815 108 A HN 1.445 nan 8.150 nan 0.000 0.443 109 T N -5.618 108.986 114.554 0.083 0.000 2.907 109 T HA 0.661 5.013 4.350 0.003 0.000 0.292 109 T C 0.791 175.538 174.700 0.079 0.000 1.043 109 T CA -0.053 62.094 62.100 0.078 0.000 1.003 109 T CB 1.764 70.649 68.868 0.029 0.000 1.084 109 T HN 0.538 nan 8.240 nan 0.000 0.483 110 A N 1.033 123.895 122.820 0.069 0.000 1.933 110 A HA -0.024 4.298 4.320 0.003 0.000 0.218 110 A C 2.153 179.775 177.584 0.063 0.000 1.175 110 A CA 1.923 54.001 52.037 0.067 0.000 0.628 110 A CB -1.122 17.908 19.000 0.050 0.000 0.814 110 A HN 1.052 nan 8.150 nan 0.000 0.444 111 E N 0.067 120.294 120.200 0.046 0.000 2.065 111 E HA -0.287 4.065 4.350 0.003 0.000 0.201 111 E C 1.863 178.497 176.600 0.057 0.000 1.016 111 E CA 1.796 58.220 56.400 0.039 0.000 0.818 111 E CB -0.209 29.501 29.700 0.016 0.000 0.749 111 E HN 0.750 nan 8.360 nan 0.000 0.453 112 E N -0.641 119.585 120.200 0.043 0.000 2.097 112 E HA -0.188 4.164 4.350 0.003 0.000 0.196 112 E C 2.036 178.771 176.600 0.225 0.000 1.000 112 E CA 0.983 57.438 56.400 0.092 0.000 0.804 112 E CB -0.279 29.417 29.700 -0.006 0.000 0.740 112 E HN 0.469 nan 8.360 nan 0.000 0.454 113 G N 1.127 110.021 108.800 0.156 0.000 2.402 113 G HA2 -0.241 3.721 3.960 0.003 0.000 0.216 113 G HA3 -0.241 3.721 3.960 0.003 0.000 0.216 113 G C 1.379 176.346 174.900 0.113 0.000 1.162 113 G CA 0.317 45.501 45.100 0.140 0.000 0.777 113 G HN 0.085 nan 8.290 nan 0.000 0.539 114 E N 0.583 120.841 120.200 0.097 0.000 2.085 114 E HA -0.117 4.235 4.350 0.003 0.000 0.194 114 E C 2.726 179.376 176.600 0.083 0.000 0.994 114 E CA 1.509 57.956 56.400 0.078 0.000 0.801 114 E CB -0.638 29.100 29.700 0.063 0.000 0.743 114 E HN 0.342 nan 8.360 nan 0.000 0.453 115 T N 2.027 116.650 114.554 0.113 0.000 2.746 115 T HA -0.092 4.260 4.350 0.003 0.000 0.267 115 T C 2.174 176.930 174.700 0.093 0.000 1.039 115 T CA 0.815 62.989 62.100 0.124 0.000 1.142 115 T CB -0.224 68.762 68.868 0.197 0.000 0.866 115 T HN 0.085 nan 8.240 nan 0.000 0.444 116 L N 0.840 122.121 121.223 0.097 0.000 2.017 116 L HA -0.103 4.239 4.340 0.003 0.000 0.208 116 L C 2.765 179.645 176.870 0.017 0.000 1.073 116 L CA 1.450 56.294 54.840 0.007 0.000 0.745 116 L CB -0.564 41.486 42.059 -0.015 0.000 0.894 116 L HN 0.220 nan 8.230 nan 0.000 0.432 117 K N 0.639 121.065 120.400 0.043 0.000 2.032 117 K HA -0.245 4.077 4.320 0.003 0.000 0.209 117 K C 2.345 178.967 176.600 0.036 0.000 1.048 117 K CA 1.539 57.851 56.287 0.042 0.000 0.927 117 K CB -0.105 32.426 32.500 0.053 0.000 0.712 117 K HN 0.112 nan 8.250 nan 0.000 0.441 118 R N -0.044 120.479 120.500 0.039 0.000 2.091 118 R HA -0.148 4.194 4.340 0.003 0.000 0.238 118 R C 2.219 178.533 176.300 0.024 0.000 1.136 118 R CA 1.567 57.687 56.100 0.033 0.000 0.959 118 R CB -0.284 30.039 30.300 0.038 0.000 0.856 118 R HN 0.358 nan 8.270 nan 0.000 0.437 119 A N 0.213 123.044 122.820 0.018 0.000 1.929 119 A HA -0.014 4.308 4.320 0.003 0.000 0.216 119 A C 2.261 179.846 177.584 0.000 0.000 1.176 119 A CA 1.345 53.384 52.037 0.004 0.000 0.628 119 A CB -0.526 18.467 19.000 -0.011 0.000 0.816 119 A HN 0.488 nan 8.150 nan 0.000 0.444 120 A N 0.393 123.216 122.820 0.004 0.000 1.902 120 A HA -0.195 4.127 4.320 0.003 0.000 0.217 120 A C 1.753 179.351 177.584 0.024 0.000 1.181 120 A CA 1.940 53.985 52.037 0.014 0.000 0.623 120 A CB -0.558 18.457 19.000 0.025 0.000 0.818 120 A HN 0.457 nan 8.150 nan 0.000 0.443 121 D N -0.355 120.060 120.400 0.026 0.000 2.097 121 D HA -0.111 4.531 4.640 0.003 0.000 0.197 121 D C 1.917 178.230 176.300 0.021 0.000 0.984 121 D CA 1.087 55.104 54.000 0.028 0.000 0.826 121 D CB -0.371 40.446 40.800 0.028 0.000 0.973 121 D HN 0.385 nan 8.370 nan 0.000 0.460 122 E N 0.435 120.645 120.200 0.017 0.000 2.118 122 E HA -0.167 4.185 4.350 0.003 0.000 0.195 122 E C 1.812 178.416 176.600 0.007 0.000 0.992 122 E CA 0.904 57.311 56.400 0.012 0.000 0.804 122 E CB 0.030 29.737 29.700 0.010 0.000 0.741 122 E HN 0.089 nan 8.360 nan 0.000 0.458 123 K N -0.880 119.523 120.400 0.004 0.000 2.400 123 K HA 0.052 4.374 4.320 0.003 0.000 0.194 123 K C 0.702 177.302 176.600 -0.000 0.000 1.033 123 K CA 0.728 57.012 56.287 -0.005 0.000 1.021 123 K CB 0.342 32.832 32.500 -0.017 0.000 0.808 123 K HN 0.212 nan 8.250 nan 0.000 0.505 124 G N 0.729 109.539 108.800 0.016 0.000 2.198 124 G HA2 -0.228 3.734 3.960 0.003 0.000 0.257 124 G HA3 -0.228 3.734 3.960 0.003 0.000 0.257 124 G C -0.010 174.925 174.900 0.057 0.000 1.042 124 G CA 0.412 45.532 45.100 0.032 0.000 0.791 124 G HN 0.345 nan 8.290 nan 0.000 0.502 125 V N -2.575 117.376 119.914 0.060 0.000 2.994 125 V HA 0.859 4.981 4.120 0.003 0.000 0.318 125 V C 0.781 176.998 176.094 0.204 0.000 1.085 125 V CA -1.739 60.641 62.300 0.132 0.000 0.998 125 V CB 1.938 33.766 31.823 0.008 0.000 1.063 125 V HN 0.309 nan 8.190 nan 0.000 0.447 126 L N 2.929 124.390 121.223 0.397 0.000 2.290 126 L HA 0.507 4.850 4.340 0.003 0.000 0.284 126 L C -0.498 176.458 176.870 0.145 0.000 1.078 126 L CA -0.237 54.705 54.840 0.171 0.000 0.815 126 L CB 1.215 43.255 42.059 -0.031 0.000 1.162 126 L HN 0.603 nan 8.230 nan 0.000 0.435 127 L N 3.664 124.942 121.223 0.092 0.000 2.349 127 L HA 0.628 4.970 4.340 0.003 0.000 0.278 127 L C -0.427 176.496 176.870 0.087 0.000 0.996 127 L CA 0.381 55.268 54.840 0.079 0.000 0.825 127 L CB 1.855 43.947 42.059 0.054 0.000 1.243 127 L HN 0.557 nan 8.230 nan 0.000 0.412 128 S N 3.294 119.060 115.700 0.110 0.000 2.599 128 S HA 0.909 5.381 4.470 0.003 0.000 0.287 128 S C -1.421 173.286 174.600 0.179 0.000 1.105 128 S CA -0.514 57.783 58.200 0.161 0.000 0.899 128 S CB 1.741 65.053 63.200 0.186 0.000 1.100 128 S HN 0.443 nan 8.310 nan 0.000 0.482 129 V N 3.349 123.391 119.914 0.212 0.000 2.555 129 V HA 0.389 4.511 4.120 0.003 0.000 0.302 129 V C -0.961 175.190 176.094 0.094 0.000 1.038 129 V CA -0.721 61.648 62.300 0.116 0.000 0.887 129 V CB 1.488 33.347 31.823 0.060 0.000 0.991 129 V HN 0.925 nan 8.190 nan 0.000 0.434 130 Y N 4.310 124.476 120.300 -0.224 0.000 2.734 130 Y HA 0.202 4.753 4.550 0.003 0.000 0.353 130 Y C 0.932 176.587 175.900 -0.407 0.000 1.244 130 Y CA -0.275 57.527 58.100 -0.498 0.000 1.950 130 Y CB -0.722 37.525 38.460 -0.355 0.000 2.028 130 Y HN 0.619 nan 8.280 nan 0.000 0.421 131 H N 3.793 122.713 119.070 -0.250 0.000 2.970 131 H HA 0.030 4.588 4.556 0.004 0.000 0.226 131 H C 1.056 176.231 175.328 -0.254 0.000 1.909 131 H CA 0.075 56.009 56.048 -0.190 0.000 1.388 131 H CB -0.305 29.415 29.762 -0.069 0.000 1.773 131 H HN 0.692 nan 8.280 nan 0.000 0.559 132 N N 0.677 119.020 118.700 -0.595 0.000 2.550 132 N HA -0.117 4.625 4.740 0.003 0.000 0.186 132 N C 1.443 176.855 175.510 -0.163 0.000 1.110 132 N CA 0.178 52.878 53.050 -0.583 0.000 0.912 132 N CB 0.122 37.623 38.487 -1.643 0.000 0.968 132 N HN 0.107 nan 8.380 nan 0.000 0.448 133 R N 0.994 121.381 120.500 -0.189 0.000 2.285 133 R HA 0.159 4.501 4.340 0.003 0.000 0.213 133 R C 1.822 177.988 176.300 -0.222 0.000 1.068 133 R CA 0.353 56.368 56.100 -0.142 0.000 1.004 133 R CB -0.396 29.758 30.300 -0.244 0.000 0.873 133 R HN 0.365 nan 8.270 nan 0.000 0.467 134 R N -1.201 119.072 120.500 -0.378 0.000 2.241 134 R HA -0.088 4.255 4.340 0.003 0.000 0.224 134 R C 0.436 176.377 176.300 -0.600 0.000 1.101 134 R CA 0.840 56.526 56.100 -0.691 0.000 0.995 134 R CB 0.063 29.560 30.300 -1.338 0.000 0.870 134 R HN 0.293 nan 8.270 nan 0.000 0.463 135 W N 1.083 122.497 121.300 0.190 0.000 2.693 135 W HA 0.225 4.887 4.660 0.002 0.000 0.415 135 W C -0.570 176.083 176.519 0.223 0.000 0.932 135 W CA -1.059 56.428 57.345 0.237 0.000 2.200 135 W CB 0.119 29.741 29.460 0.269 0.000 1.188 135 W HN -0.085 nan 8.180 nan 0.000 0.665 136 D N 0.828 121.403 120.400 0.292 0.000 2.339 136 D HA -0.041 4.601 4.640 0.003 0.000 0.245 136 D C 1.636 178.003 176.300 0.113 0.000 1.115 136 D CA 0.408 54.505 54.000 0.161 0.000 0.917 136 D CB 0.908 41.779 40.800 0.120 0.000 1.192 136 D HN -0.001 nan 8.370 nan 0.000 0.428 137 N N 1.418 120.142 118.700 0.039 0.000 2.104 137 N HA -0.237 4.505 4.740 0.003 0.000 0.190 137 N C 0.778 176.322 175.510 0.057 0.000 1.024 137 N CA 1.685 54.760 53.050 0.041 0.000 0.853 137 N CB -0.465 38.033 38.487 0.018 0.000 1.008 137 N HN 0.435 nan 8.380 nan 0.000 0.424 138 D N -0.417 120.038 120.400 0.091 0.000 2.117 138 D HA -0.170 4.472 4.640 0.003 0.000 0.198 138 D C 1.639 177.926 176.300 -0.022 0.000 0.982 138 D CA 0.652 54.706 54.000 0.090 0.000 0.828 138 D CB -0.976 39.947 40.800 0.206 0.000 0.967 138 D HN 0.331 nan 8.370 nan 0.000 0.464 139 F N 0.865 120.729 119.950 -0.143 0.000 2.259 139 F HA 0.117 4.647 4.527 0.004 0.000 0.298 139 F C 1.996 177.679 175.800 -0.196 0.000 1.088 139 F CA 0.768 58.639 58.000 -0.216 0.000 1.358 139 F CB -0.128 38.791 39.000 -0.135 0.000 1.040 139 F HN -0.106 nan 8.300 nan 0.000 0.505 140 L N -0.598 120.566 121.223 -0.099 0.000 2.083 140 L HA -0.229 4.113 4.340 0.003 0.000 0.209 140 L C 2.290 179.013 176.870 -0.245 0.000 1.083 140 L CA 1.736 56.467 54.840 -0.182 0.000 0.752 140 L CB -1.136 40.908 42.059 -0.025 0.000 0.899 140 L HN 0.103 nan 8.230 nan 0.000 0.433 141 T N 0.080 114.507 114.554 -0.211 0.000 2.708 141 T HA -0.152 4.200 4.350 0.003 0.000 0.266 141 T C 1.911 176.341 174.700 -0.450 0.000 1.037 141 T CA 1.336 63.275 62.100 -0.269 0.000 1.146 141 T CB -0.233 68.529 68.868 -0.177 0.000 0.865 141 T HN 0.162 nan 8.240 nan 0.000 0.435 142 I N 0.822 121.078 120.570 -0.524 0.000 2.163 142 I HA -0.221 3.951 4.170 0.003 0.000 0.243 142 I C 2.602 178.399 176.117 -0.534 0.000 1.085 142 I CA 1.478 62.420 61.300 -0.597 0.000 1.347 142 I CB -0.263 37.420 38.000 -0.527 0.000 1.044 142 I HN 0.166 nan 8.210 nan 0.000 0.408 143 K N 0.385 120.419 120.400 -0.610 0.000 2.103 143 K HA -0.245 4.077 4.320 0.003 0.000 0.207 143 K C 2.177 178.575 176.600 -0.336 0.000 1.048 143 K CA 1.316 57.294 56.287 -0.516 0.000 0.930 143 K CB -0.126 32.039 32.500 -0.558 0.000 0.716 143 K HN 0.245 nan 8.250 nan 0.000 0.444 144 K N 1.289 121.506 120.400 -0.304 0.000 2.025 144 K HA -0.102 4.221 4.320 0.003 0.000 0.207 144 K C 2.086 178.551 176.600 -0.226 0.000 1.049 144 K CA 0.871 57.024 56.287 -0.224 0.000 0.933 144 K CB -0.057 32.327 32.500 -0.193 0.000 0.714 144 K HN 0.014 nan 8.250 nan 0.000 0.438 145 L N 1.162 122.210 121.223 -0.292 0.000 1.997 145 L HA -0.280 4.063 4.340 0.003 0.000 0.216 145 L C 2.507 179.252 176.870 -0.208 0.000 1.074 145 L CA 1.569 56.246 54.840 -0.272 0.000 0.763 145 L CB -0.556 41.264 42.059 -0.397 0.000 0.890 145 L HN 0.269 nan 8.230 nan 0.000 0.434 146 I N -0.252 120.181 120.570 -0.229 0.000 2.163 146 I HA -0.315 3.857 4.170 0.003 0.000 0.243 146 I C 2.843 178.873 176.117 -0.145 0.000 1.085 146 I CA 1.777 62.971 61.300 -0.176 0.000 1.347 146 I CB -0.499 37.375 38.000 -0.210 0.000 1.044 146 I HN 0.415 nan 8.210 nan 0.000 0.408 147 S N 0.611 116.217 115.700 -0.156 0.000 2.399 147 S HA -0.198 4.274 4.470 0.003 0.000 0.231 147 S C 1.572 176.116 174.600 -0.095 0.000 1.022 147 S CA 1.117 59.245 58.200 -0.120 0.000 0.983 147 S CB -0.596 62.533 63.200 -0.118 0.000 0.803 147 S HN 0.532 nan 8.310 nan 0.000 0.480 148 E N 1.097 121.236 120.200 -0.100 0.000 2.511 148 E HA 0.242 4.594 4.350 0.003 0.000 0.196 148 E C 1.126 177.686 176.600 -0.067 0.000 1.066 148 E CA 0.139 56.492 56.400 -0.079 0.000 0.871 148 E CB -0.464 29.185 29.700 -0.084 0.000 0.863 148 E HN 0.747 nan 8.360 nan 0.000 0.520 149 G N 1.398 110.157 108.800 -0.069 0.000 2.160 149 G HA2 -0.309 3.653 3.960 0.003 0.000 0.251 149 G HA3 -0.309 3.653 3.960 0.003 0.000 0.251 149 G C 0.845 175.718 174.900 -0.045 0.000 1.008 149 G CA 0.573 45.642 45.100 -0.052 0.000 0.724 149 G HN 0.310 nan 8.290 nan 0.000 0.514 150 S N -0.831 114.832 115.700 -0.062 0.000 2.548 150 S HA 0.363 4.835 4.470 0.003 0.000 0.215 150 S C 0.886 175.464 174.600 -0.036 0.000 0.976 150 S CA 0.276 58.446 58.200 -0.050 0.000 0.908 150 S CB 0.297 63.453 63.200 -0.073 0.000 0.781 150 S HN 0.453 nan 8.310 nan 0.000 0.519 151 L N 2.307 123.506 121.223 -0.041 0.000 2.551 151 L HA 0.332 4.674 4.340 0.003 0.000 0.248 151 L C -0.648 176.226 176.870 0.006 0.000 1.509 151 L CA -0.224 54.612 54.840 -0.007 0.000 0.842 151 L CB 0.800 42.847 42.059 -0.020 0.000 1.087 151 L HN 0.009 nan 8.230 nan 0.000 0.512 152 E N 0.854 121.058 120.200 0.007 0.000 2.354 152 E HA 0.038 4.390 4.350 0.003 0.000 0.269 152 E C 0.008 176.621 176.600 0.022 0.000 1.036 152 E CA -0.107 56.297 56.400 0.007 0.000 0.876 152 E CB 1.010 30.711 29.700 0.001 0.000 1.009 152 E HN 0.294 nan 8.360 nan 0.000 0.416 153 D N 1.595 122.005 120.400 0.017 0.000 2.812 153 D HA -0.211 4.431 4.640 0.003 0.000 0.237 153 D C -0.741 175.571 176.300 0.020 0.000 1.162 153 D CA 0.288 54.295 54.000 0.012 0.000 0.740 153 D CB -1.290 39.516 40.800 0.010 0.000 1.000 153 D HN 0.386 nan 8.370 nan 0.000 0.416 154 I N 1.232 121.818 120.570 0.026 0.000 2.668 154 I HA -0.037 4.135 4.170 0.003 0.000 0.285 154 I C 1.748 177.844 176.117 -0.035 0.000 1.168 154 I CA 0.352 61.673 61.300 0.035 0.000 1.424 154 I CB 0.483 38.537 38.000 0.089 0.000 1.377 154 I HN 0.345 nan 8.210 nan 0.000 0.560 155 N N 2.727 121.440 118.700 0.021 0.000 2.348 155 N HA 0.036 4.778 4.740 0.003 0.000 0.183 155 N C -0.174 175.356 175.510 0.033 0.000 1.094 155 N CA -0.032 53.023 53.050 0.009 0.000 0.885 155 N CB 0.695 39.206 38.487 0.040 0.000 1.065 155 N HN 0.449 nan 8.380 nan 0.000 0.472 156 T N -0.190 114.422 114.554 0.098 0.000 2.991 156 T HA 0.251 4.603 4.350 0.003 0.000 0.303 156 T C -2.211 172.588 174.700 0.164 0.000 1.015 156 T CA -0.459 61.726 62.100 0.141 0.000 1.007 156 T CB 1.445 70.460 68.868 0.245 0.000 1.034 156 T HN 0.197 nan 8.240 nan 0.000 0.446 157 Y N 3.099 123.410 120.300 0.019 0.000 2.402 157 Y HA 0.453 5.005 4.550 0.003 0.000 0.325 157 Y C -0.640 175.324 175.900 0.107 0.000 1.009 157 Y CA -0.613 57.533 58.100 0.078 0.000 1.278 157 Y CB 0.968 39.507 38.460 0.131 0.000 1.105 157 Y HN 0.545 nan 8.280 nan 0.000 0.476 158 Q N 5.333 125.044 119.800 -0.149 0.000 2.322 158 Q HA 0.694 5.036 4.340 0.003 0.000 0.265 158 Q C -1.407 174.431 176.000 -0.271 0.000 0.985 158 Q CA -1.136 54.614 55.803 -0.087 0.000 0.849 158 Q CB 2.983 31.747 28.738 0.044 0.000 1.274 158 Q HN 0.454 nan 8.270 nan 0.000 0.449 159 V N 1.742 121.479 119.914 -0.294 0.000 2.577 159 V HA 0.497 4.619 4.120 0.003 0.000 0.303 159 V C -0.436 175.252 176.094 -0.678 0.000 1.042 159 V CA -0.682 61.310 62.300 -0.512 0.000 0.872 159 V CB 1.835 33.417 31.823 -0.403 0.000 0.998 159 V HN 0.862 nan 8.190 nan 0.000 0.423 160 S N 4.099 119.316 115.700 -0.804 0.000 2.532 160 S HA 0.731 5.203 4.470 0.003 0.000 0.301 160 S C -1.111 173.193 174.600 -0.494 0.000 1.083 160 S CA -0.573 57.038 58.200 -0.981 0.000 1.025 160 S CB 1.662 64.178 63.200 -1.141 0.000 1.056 160 S HN 0.791 nan 8.310 nan 0.000 0.494 161 Y N 2.691 122.699 120.300 -0.487 0.000 2.544 161 Y HA 0.355 4.908 4.550 0.005 0.000 0.347 161 Y C -0.757 175.030 175.900 -0.189 0.000 1.089 161 Y CA -0.922 57.033 58.100 -0.241 0.000 1.230 161 Y CB 0.428 38.845 38.460 -0.072 0.000 1.101 161 Y HN 0.743 nan 8.280 nan 0.000 0.641 162 N N 4.415 123.177 118.700 0.103 0.000 2.477 162 N HA 0.532 5.274 4.740 0.003 0.000 0.284 162 N C -0.937 174.631 175.510 0.096 0.000 1.182 162 N CA -0.511 52.563 53.050 0.039 0.000 0.949 162 N CB 1.661 40.169 38.487 0.036 0.000 1.204 162 N HN 0.637 nan 8.380 nan 0.000 0.526 163 R N -0.405 120.147 120.500 0.086 0.000 2.734 163 R HA 0.272 4.614 4.340 0.003 0.000 0.271 163 R C -1.836 174.565 176.300 0.169 0.000 1.021 163 R CA -0.742 55.428 56.100 0.116 0.000 0.893 163 R CB 0.634 30.979 30.300 0.074 0.000 1.244 163 R HN 0.495 nan 8.270 nan 0.000 0.464 164 Y N 1.728 122.052 120.300 0.039 0.000 2.717 164 Y HA 0.446 5.001 4.550 0.007 0.000 0.329 164 Y C -0.671 175.250 175.900 0.035 0.000 1.017 164 Y CA -0.840 57.283 58.100 0.038 0.000 1.275 164 Y CB 0.734 39.216 38.460 0.037 0.000 1.109 164 Y HN 0.516 nan 8.280 nan 0.000 0.511 165 R N 7.024 127.357 120.500 -0.277 0.000 2.748 165 R HA 0.203 4.545 4.340 0.003 0.000 0.283 165 R C -2.083 174.033 176.300 -0.306 0.000 1.507 165 R CA -1.430 54.520 56.100 -0.251 0.000 1.666 165 R CB 0.741 30.986 30.300 -0.092 0.000 1.237 165 R HN 0.448 nan 8.270 nan 0.000 0.633 166 P HA -0.119 nan 4.420 nan 0.000 0.218 166 P C 0.088 177.287 177.300 -0.169 0.000 1.149 166 P CA 1.113 64.004 63.100 -0.349 0.000 0.817 166 P CB 0.494 31.935 31.700 -0.433 0.000 0.785 167 E N -0.126 119.985 120.200 -0.148 0.000 2.259 167 E HA 0.232 4.584 4.350 0.003 0.000 0.281 167 E C 0.079 176.644 176.600 -0.058 0.000 1.027 167 E CA -0.630 55.724 56.400 -0.077 0.000 0.838 167 E CB 0.705 30.372 29.700 -0.055 0.000 1.066 167 E HN -0.186 nan 8.360 nan 0.000 0.401 180 T N -1.643 112.783 114.554 -0.213 0.000 2.948 180 T HA 0.931 5.283 4.350 0.003 0.000 0.285 180 T C 0.628 175.378 174.700 0.083 0.000 1.019 180 T CA 0.061 62.132 62.100 -0.049 0.000 1.013 180 T CB 1.678 70.526 68.868 -0.033 0.000 1.117 180 T HN 2.362 nan 8.240 nan 0.000 0.533 181 G N 0.359 109.204 108.800 0.076 0.000 2.663 181 G HA2 -0.020 3.942 3.960 0.003 0.000 0.686 181 G HA3 -0.020 3.942 3.960 0.003 0.000 0.686 181 G C 0.509 175.470 174.900 0.101 0.000 1.288 181 G CA 0.274 45.436 45.100 0.104 0.000 0.836 181 G HN 1.638 nan 8.290 nan 0.000 0.584 182 T N -1.219 113.399 114.554 0.106 0.000 3.043 182 T HA 0.154 4.507 4.350 0.003 0.000 0.263 182 T C 2.415 177.112 174.700 -0.005 0.000 1.094 182 T CA 1.806 63.965 62.100 0.097 0.000 1.127 182 T CB 0.033 69.021 68.868 0.199 0.000 0.905 182 T HN 1.161 nan 8.240 nan 0.000 0.490 183 L N 0.339 121.505 121.223 -0.095 0.000 2.005 183 L HA 0.115 4.457 4.340 0.003 0.000 0.207 183 L C 2.289 178.909 176.870 -0.417 0.000 1.072 183 L CA 1.600 56.135 54.840 -0.509 0.000 0.744 183 L CB -1.001 40.799 42.059 -0.431 0.000 0.895 183 L HN 0.229 nan 8.230 nan 0.000 0.433 184 Y N -0.224 119.964 120.300 -0.187 0.000 2.128 184 Y HA -0.290 4.262 4.550 0.003 0.000 0.284 184 Y C 2.587 178.390 175.900 -0.160 0.000 1.154 184 Y CA 1.892 59.905 58.100 -0.146 0.000 1.149 184 Y CB -0.403 38.001 38.460 -0.093 0.000 0.976 184 Y HN 0.351 nan 8.280 nan 0.000 0.505 185 D N -0.348 120.070 120.400 0.030 0.000 2.091 185 D HA -0.120 4.522 4.640 0.003 0.000 0.199 185 D C 1.808 178.045 176.300 -0.105 0.000 0.980 185 D CA 1.521 55.504 54.000 -0.029 0.000 0.831 185 D CB -0.134 40.665 40.800 -0.002 0.000 0.987 185 D HN 0.244 nan 8.370 nan 0.000 0.460 186 L N -1.182 119.953 121.223 -0.146 0.000 2.362 186 L HA 0.327 4.669 4.340 0.003 0.000 0.204 186 L C 2.472 179.290 176.870 -0.087 0.000 1.060 186 L CA 0.613 55.328 54.840 -0.210 0.000 0.827 186 L CB -0.375 41.336 42.059 -0.579 0.000 1.027 186 L HN 0.071 nan 8.230 nan 0.000 0.474 187 G N 0.435 109.032 108.800 -0.338 0.000 2.422 187 G HA2 -0.239 3.723 3.960 0.003 0.000 0.218 187 G HA3 -0.239 3.723 3.960 0.003 0.000 0.218 187 G C 1.784 176.530 174.900 -0.256 0.000 1.140 187 G CA 0.998 45.776 45.100 -0.537 0.000 0.775 187 G HN 0.453 nan 8.290 nan 0.000 0.545 188 S N 0.217 115.776 115.700 -0.236 0.000 2.400 188 S HA -0.197 4.276 4.470 0.003 0.000 0.232 188 S C 2.048 176.595 174.600 -0.089 0.000 1.025 188 S CA 1.438 59.547 58.200 -0.152 0.000 0.993 188 S CB -0.673 62.471 63.200 -0.093 0.000 0.808 188 S HN 0.486 nan 8.310 nan 0.000 0.478 189 H N 2.338 121.433 119.070 0.042 0.000 2.321 189 H HA 0.042 4.600 4.556 0.003 0.000 0.300 189 H C 2.376 177.668 175.328 -0.061 0.000 1.087 189 H CA 1.782 57.848 56.048 0.030 0.000 1.319 189 H CB -0.461 29.374 29.762 0.122 0.000 1.379 189 H HN 0.707 nan 8.280 nan 0.000 0.501 190 I N -1.630 119.029 120.570 0.148 0.000 2.876 190 I HA -0.044 4.128 4.170 0.003 0.000 0.264 190 I C 2.154 178.306 176.117 0.058 0.000 1.204 190 I CA 0.796 62.143 61.300 0.077 0.000 1.485 190 I CB -0.323 37.739 38.000 0.103 0.000 1.103 190 I HN -0.015 nan 8.210 nan 0.000 0.446 191 I N 2.327 122.898 120.570 0.003 0.000 2.202 191 I HA -0.275 3.897 4.170 0.003 0.000 0.242 191 I C 2.335 178.414 176.117 -0.064 0.000 1.091 191 I CA 2.116 63.407 61.300 -0.015 0.000 1.368 191 I CB -0.479 37.474 38.000 -0.079 0.000 1.058 191 I HN 0.310 nan 8.210 nan 0.000 0.410 192 D N 0.496 120.784 120.400 -0.187 0.000 2.123 192 D HA -0.254 4.388 4.640 0.003 0.000 0.196 192 D C 2.202 178.370 176.300 -0.219 0.000 0.992 192 D CA 1.615 55.431 54.000 -0.307 0.000 0.833 192 D CB 0.027 40.429 40.800 -0.662 0.000 0.954 192 D HN 0.305 nan 8.370 nan 0.000 0.455 193 Q N -0.787 118.850 119.800 -0.272 0.000 2.096 193 Q HA -0.134 4.208 4.340 0.003 0.000 0.204 193 Q C 2.215 178.190 176.000 -0.042 0.000 0.982 193 Q CA 1.899 57.476 55.803 -0.377 0.000 0.850 193 Q CB -0.112 28.237 28.738 -0.649 0.000 0.901 193 Q HN 0.342 nan 8.270 nan 0.000 0.422 194 T N 1.314 115.892 114.554 0.040 0.000 2.737 194 T HA -0.090 4.262 4.350 0.003 0.000 0.265 194 T C 1.841 176.558 174.700 0.028 0.000 1.038 194 T CA 0.908 63.049 62.100 0.070 0.000 1.144 194 T CB -0.184 68.847 68.868 0.272 0.000 0.866 194 T HN 0.187 nan 8.240 nan 0.000 0.434 195 L N 0.150 121.413 121.223 0.065 0.000 2.141 195 L HA -0.085 4.257 4.340 0.003 0.000 0.209 195 L C 2.563 179.439 176.870 0.010 0.000 1.094 195 L CA 1.361 56.249 54.840 0.079 0.000 0.763 195 L CB -0.602 41.488 42.059 0.053 0.000 0.908 195 L HN 0.333 nan 8.230 nan 0.000 0.437 196 H N 0.413 119.413 119.070 -0.117 0.000 2.395 196 H HA -0.077 4.481 4.556 0.004 0.000 0.299 196 H C 2.128 177.329 175.328 -0.212 0.000 1.070 196 H CA 1.437 57.414 56.048 -0.117 0.000 1.356 196 H CB 0.093 29.808 29.762 -0.079 0.000 1.401 196 H HN 0.152 nan 8.280 nan 0.000 0.524 197 L N -1.279 119.684 121.223 -0.432 0.000 2.072 197 L HA -0.075 4.267 4.340 0.003 0.000 0.205 197 L C 1.086 177.411 176.870 -0.909 0.000 1.079 197 L CA 1.049 55.327 54.840 -0.937 0.000 0.752 197 L CB -0.103 40.961 42.059 -1.659 0.000 0.906 197 L HN 0.262 nan 8.230 nan 0.000 0.436 198 F N -1.157 118.635 119.950 -0.262 0.000 2.746 198 F HA 0.457 4.986 4.527 0.003 0.000 0.320 198 F C 1.290 177.020 175.800 -0.116 0.000 1.097 198 F CA 0.054 57.860 58.000 -0.322 0.000 1.195 198 F CB -0.129 38.426 39.000 -0.740 0.000 1.056 198 F HN 0.067 nan 8.300 nan 0.000 0.562 199 G N 1.080 109.950 108.800 0.116 0.000 2.681 199 G HA2 -0.196 3.766 3.960 0.003 0.000 0.220 199 G HA3 -0.196 3.766 3.960 0.003 0.000 0.220 199 G C -0.343 174.749 174.900 0.321 0.000 1.353 199 G CA -0.876 44.329 45.100 0.175 0.000 0.872 199 G HN -0.094 nan 8.290 nan 0.000 0.557 200 M N 2.356 122.085 119.600 0.215 0.000 2.211 200 M HA 0.339 4.821 4.480 0.003 0.000 0.356 200 M C -1.268 175.041 176.300 0.015 0.000 1.216 200 M CA -1.743 53.628 55.300 0.118 0.000 1.134 200 M CB 0.494 33.119 32.600 0.042 0.000 1.564 200 M HN 0.574 nan 8.290 nan 0.000 0.463 201 P HA 0.258 nan 4.420 nan 0.000 0.282 201 P C -0.111 176.981 177.300 -0.347 0.000 1.287 201 P CA -0.287 62.293 63.100 -0.867 0.000 0.792 201 P CB 0.844 31.860 31.700 -1.140 0.000 1.163 202 K N -0.768 119.460 120.400 -0.286 0.000 2.243 202 K HA 0.346 4.668 4.320 0.003 0.000 0.201 202 K C 0.867 177.397 176.600 -0.116 0.000 1.051 202 K CA 0.588 56.793 56.287 -0.138 0.000 0.970 202 K CB -0.164 32.285 32.500 -0.084 0.000 0.755 202 K HN 0.537 nan 8.250 nan 0.000 0.465 203 A N 0.607 123.340 122.820 -0.145 0.000 2.610 203 A HA 0.590 4.912 4.320 0.003 0.000 0.291 203 A C -1.446 176.083 177.584 -0.093 0.000 1.086 203 A CA -0.712 51.271 52.037 -0.091 0.000 0.677 203 A CB 1.908 20.873 19.000 -0.057 0.000 1.278 203 A HN -0.088 nan 8.150 nan 0.000 0.414 204 V N 0.878 120.761 119.914 -0.051 0.000 2.588 204 V HA 0.711 4.834 4.120 0.003 0.000 0.304 204 V C -0.470 175.626 176.094 0.003 0.000 1.042 204 V CA -0.345 61.939 62.300 -0.027 0.000 0.877 204 V CB 2.047 33.854 31.823 -0.027 0.000 0.996 204 V HN 0.939 nan 8.190 nan 0.000 0.425 205 T N 3.987 118.559 114.554 0.030 0.000 2.840 205 T HA 0.817 5.169 4.350 0.003 0.000 0.287 205 T C -0.282 174.473 174.700 0.091 0.000 0.991 205 T CA -0.317 61.815 62.100 0.052 0.000 0.964 205 T CB 1.582 70.483 68.868 0.056 0.000 0.954 205 T HN 1.005 nan 8.240 nan 0.000 0.438 206 A N 3.299 126.175 122.820 0.092 0.000 2.556 206 A HA 0.852 5.175 4.320 0.003 0.000 0.294 206 A C -1.048 176.622 177.584 0.144 0.000 1.091 206 A CA -0.912 51.207 52.037 0.137 0.000 0.704 206 A CB 1.621 20.686 19.000 0.109 0.000 1.300 206 A HN 0.613 nan 8.150 nan 0.000 0.406 207 N N 0.269 119.096 118.700 0.211 0.000 2.399 207 N HA 0.588 5.330 4.740 0.003 0.000 0.280 207 N C -1.810 173.874 175.510 0.291 0.000 1.008 207 N CA -0.190 52.988 53.050 0.213 0.000 0.894 207 N CB 1.715 40.329 38.487 0.212 0.000 1.273 207 N HN 0.387 nan 8.380 nan 0.000 0.486 208 V N 5.055 125.103 119.914 0.224 0.000 2.483 208 V HA 0.593 4.715 4.120 0.003 0.000 0.297 208 V C 0.060 176.276 176.094 0.202 0.000 1.027 208 V CA -0.611 61.840 62.300 0.251 0.000 0.855 208 V CB 1.032 32.953 31.823 0.163 0.000 0.995 208 V HN 0.835 nan 8.190 nan 0.000 0.424 209 M N 3.592 123.340 119.600 0.247 0.000 3.079 209 M HA 0.987 5.469 4.480 0.003 0.000 0.277 209 M C -1.380 175.003 176.300 0.137 0.000 1.317 209 M CA -0.896 54.486 55.300 0.137 0.000 0.793 209 M CB 2.429 35.053 32.600 0.041 0.000 1.690 209 M HN 0.514 nan 8.290 nan 0.000 0.451 210 A N 1.006 123.869 122.820 0.071 0.000 2.277 210 A HA 0.469 4.791 4.320 0.003 0.000 0.318 210 A C 0.111 177.704 177.584 0.015 0.000 1.339 210 A CA -0.566 51.506 52.037 0.059 0.000 0.875 210 A CB 0.949 19.976 19.000 0.044 0.000 1.158 210 A HN 0.952 nan 8.150 nan 0.000 0.514 211 Q N 1.065 120.873 119.800 0.014 0.000 2.269 211 Q HA 0.017 4.359 4.340 0.003 0.000 0.201 211 Q C 0.453 176.447 176.000 -0.010 0.000 0.946 211 Q CA 0.674 56.459 55.803 -0.030 0.000 0.877 211 Q CB 0.163 28.879 28.738 -0.036 0.000 0.963 211 Q HN 0.754 nan 8.270 nan 0.000 0.472 212 R N 0.939 121.443 120.500 0.007 0.000 2.594 212 R HA -0.034 4.308 4.340 0.003 0.000 0.272 212 R C 1.127 177.423 176.300 -0.005 0.000 1.074 212 R CA -0.020 56.079 56.100 -0.002 0.000 1.105 212 R CB 0.485 30.781 30.300 -0.006 0.000 1.008 212 R HN 0.233 nan 8.270 nan 0.000 0.472 213 E N 2.458 122.653 120.200 -0.009 0.000 2.065 213 E HA -0.321 4.032 4.350 0.003 0.000 0.201 213 E C 0.262 176.859 176.600 -0.005 0.000 1.016 213 E CA 2.009 58.405 56.400 -0.007 0.000 0.818 213 E CB 0.015 29.711 29.700 -0.007 0.000 0.749 213 E HN 0.587 nan 8.360 nan 0.000 0.453 214 N N -0.319 118.378 118.700 -0.005 0.000 2.279 214 N HA 0.264 5.006 4.740 0.003 0.000 0.226 214 N C -1.251 174.260 175.510 0.001 0.000 1.126 214 N CA 0.047 53.096 53.050 -0.003 0.000 0.846 214 N CB 1.130 39.614 38.487 -0.004 0.000 1.050 214 N HN 0.253 nan 8.380 nan 0.000 0.502 215 A N 0.418 123.241 122.820 0.004 0.000 2.440 215 A HA 0.132 4.454 4.320 0.003 0.000 0.251 215 A C 0.818 178.411 177.584 0.014 0.000 1.089 215 A CA 0.085 52.129 52.037 0.011 0.000 0.779 215 A CB 0.423 19.435 19.000 0.019 0.000 1.022 215 A HN 0.367 nan 8.150 nan 0.000 0.492 216 E N 0.198 120.407 120.200 0.016 0.000 2.526 216 E HA 0.069 4.421 4.350 0.003 0.000 0.208 216 E C 0.162 176.777 176.600 0.025 0.000 0.997 216 E CA 0.606 57.015 56.400 0.016 0.000 0.961 216 E CB 0.545 30.251 29.700 0.010 0.000 1.030 216 E HN 0.879 nan 8.360 nan 0.000 0.483 217 T N -2.902 111.672 114.554 0.033 0.000 2.901 217 T HA 0.406 4.758 4.350 0.003 0.000 0.293 217 T C 0.064 174.805 174.700 0.069 0.000 1.084 217 T CA -0.844 61.285 62.100 0.047 0.000 1.008 217 T CB 1.844 70.736 68.868 0.039 0.000 1.170 217 T HN -0.227 nan 8.240 nan 0.000 0.509 218 V N 3.018 122.987 119.914 0.093 0.000 2.617 218 V HA 0.204 4.326 4.120 0.003 0.000 0.304 218 V C 0.899 177.076 176.094 0.137 0.000 1.040 218 V CA 0.888 63.264 62.300 0.126 0.000 1.149 218 V CB 0.194 32.103 31.823 0.142 0.000 0.914 218 V HN 1.155 nan 8.190 nan 0.000 0.487 219 D N 2.144 122.642 120.400 0.163 0.000 2.538 219 D HA 0.112 4.754 4.640 0.003 0.000 0.241 219 D C -0.450 175.973 176.300 0.204 0.000 1.297 219 D CA -0.177 53.914 54.000 0.153 0.000 0.804 219 D CB 0.067 40.926 40.800 0.098 0.000 1.122 219 D HN 0.456 nan 8.370 nan 0.000 0.519 220 Y N 0.931 121.290 120.300 0.098 0.000 2.442 220 Y HA 0.520 5.072 4.550 0.002 0.000 0.330 220 Y C -2.230 173.757 175.900 0.144 0.000 1.100 220 Y CA -1.482 56.636 58.100 0.030 0.000 1.034 220 Y CB 1.201 39.675 38.460 0.024 0.000 1.285 220 Y HN -0.088 nan 8.280 nan 0.000 0.440 221 F N 3.752 123.519 119.950 -0.304 0.000 2.613 221 F HA 0.651 5.179 4.527 0.002 0.000 0.310 221 F C -1.896 173.762 175.800 -0.237 0.000 1.085 221 F CA -0.869 57.055 58.000 -0.126 0.000 0.945 221 F CB 1.900 40.865 39.000 -0.059 0.000 1.298 221 F HN 0.609 nan 8.300 nan 0.000 0.455 222 H N 3.625 122.750 119.070 0.092 0.000 3.172 222 H HA 0.578 5.136 4.556 0.003 0.000 0.322 222 H C -2.274 173.165 175.328 0.184 0.000 1.003 222 H CA -0.480 55.622 56.048 0.089 0.000 1.466 222 H CB 1.675 31.457 29.762 0.034 0.000 1.673 222 H HN 0.696 nan 8.280 nan 0.000 0.512 223 L N 3.663 124.929 121.223 0.072 0.000 2.346 223 L HA 0.418 4.760 4.340 0.003 0.000 0.274 223 L C 0.353 177.266 176.870 0.071 0.000 1.007 223 L CA -0.419 54.490 54.840 0.115 0.000 0.818 223 L CB 2.113 44.232 42.059 0.101 0.000 1.284 223 L HN 0.543 nan 8.230 nan 0.000 0.424 224 T N 3.558 118.177 114.554 0.109 0.000 2.791 224 T HA 0.604 4.957 4.350 0.003 0.000 0.288 224 T C -0.636 174.103 174.700 0.066 0.000 0.999 224 T CA -0.378 61.783 62.100 0.103 0.000 0.952 224 T CB 0.828 69.768 68.868 0.120 0.000 0.938 224 T HN 0.068 nan 8.240 nan 0.000 0.444 225 L N 3.686 124.956 121.223 0.078 0.000 2.257 225 L HA 0.403 4.745 4.340 0.003 0.000 0.290 225 L C 0.299 177.133 176.870 -0.060 0.000 1.044 225 L CA -0.548 54.284 54.840 -0.014 0.000 0.810 225 L CB 0.912 43.003 42.059 0.054 0.000 1.193 225 L HN 0.552 nan 8.230 nan 0.000 0.425 226 D N 2.409 122.703 120.400 -0.178 0.000 2.365 226 D HA 0.111 4.753 4.640 0.003 0.000 0.237 226 D C -0.471 175.677 176.300 -0.253 0.000 1.190 226 D CA 0.048 53.976 54.000 -0.121 0.000 0.867 226 D CB 0.337 41.088 40.800 -0.081 0.000 1.050 226 D HN 0.347 nan 8.370 nan 0.000 0.491 227 Y N 2.844 123.120 120.300 -0.039 0.000 2.751 227 Y HA 0.373 4.925 4.550 0.003 0.000 0.289 227 Y C 1.625 177.497 175.900 -0.048 0.000 1.110 227 Y CA 0.061 58.128 58.100 -0.055 0.000 1.251 227 Y CB 0.725 39.114 38.460 -0.117 0.000 1.178 227 Y HN 0.674 nan 8.280 nan 0.000 0.540 228 G N 0.907 109.747 108.800 0.066 0.000 2.588 228 G HA2 -0.417 3.545 3.960 0.003 0.000 0.273 228 G HA3 -0.417 3.545 3.960 0.003 0.000 0.273 228 G C 1.278 176.202 174.900 0.040 0.000 1.211 228 G CA 0.449 45.575 45.100 0.043 0.000 0.958 228 G HN 0.345 nan 8.290 nan 0.000 0.543 229 K N 0.248 120.666 120.400 0.030 0.000 2.057 229 K HA 0.098 4.420 4.320 0.003 0.000 0.206 229 K C 1.486 178.094 176.600 0.012 0.000 1.050 229 K CA 1.218 57.515 56.287 0.018 0.000 0.935 229 K CB -0.288 32.217 32.500 0.009 0.000 0.715 229 K HN 0.565 nan 8.250 nan 0.000 0.439 230 L N 2.750 123.968 121.223 -0.008 0.000 2.410 230 L HA 0.069 4.412 4.340 0.003 0.000 0.273 230 L C -1.048 175.842 176.870 0.034 0.000 1.144 230 L CA 0.475 55.277 54.840 -0.063 0.000 0.863 230 L CB 1.017 42.919 42.059 -0.261 0.000 1.140 230 L HN 0.139 nan 8.230 nan 0.000 0.463 231 Q N 4.939 124.763 119.800 0.039 0.000 2.330 231 Q HA 0.628 4.971 4.340 0.003 0.000 0.269 231 Q C -0.950 175.128 176.000 0.130 0.000 1.022 231 Q CA -0.483 55.384 55.803 0.107 0.000 0.796 231 Q CB 1.955 30.750 28.738 0.094 0.000 1.271 231 Q HN 0.811 nan 8.270 nan 0.000 0.450 232 A N 4.268 127.214 122.820 0.210 0.000 2.271 232 A HA 0.661 4.983 4.320 0.003 0.000 0.317 232 A C -0.481 177.244 177.584 0.236 0.000 1.245 232 A CA -0.532 51.676 52.037 0.285 0.000 0.857 232 A CB 0.491 19.718 19.000 0.379 0.000 1.175 232 A HN 0.537 nan 8.150 nan 0.000 0.512 233 I N 3.810 124.503 120.570 0.204 0.000 2.382 233 I HA 0.364 4.536 4.170 0.003 0.000 0.286 233 I C -0.642 175.545 176.117 0.116 0.000 1.002 233 I CA -0.433 60.940 61.300 0.122 0.000 1.135 233 I CB 0.896 38.967 38.000 0.118 0.000 1.288 233 I HN 0.505 nan 8.210 nan 0.000 0.448 234 L N 8.522 129.793 121.223 0.080 0.000 2.349 234 L HA 0.571 4.913 4.340 0.003 0.000 0.278 234 L C -0.857 176.093 176.870 0.134 0.000 0.996 234 L CA -0.804 54.098 54.840 0.104 0.000 0.825 234 L CB 1.400 43.562 42.059 0.171 0.000 1.243 234 L HN 0.562 nan 8.230 nan 0.000 0.412 235 Y N 0.796 121.009 120.300 -0.145 0.000 2.625 235 Y HA 0.970 5.522 4.550 0.003 0.000 0.338 235 Y C -0.369 175.063 175.900 -0.781 0.000 1.123 235 Y CA -1.224 56.565 58.100 -0.519 0.000 1.046 235 Y CB 2.164 40.322 38.460 -0.502 0.000 1.299 235 Y HN 0.549 nan 8.280 nan 0.000 0.464 236 G N -0.427 107.636 108.800 -1.228 0.000 2.655 236 G HA2 0.544 4.506 3.960 0.003 0.000 0.296 236 G HA3 0.544 4.506 3.960 0.003 0.000 0.296 236 G C -1.507 172.963 174.900 -0.716 0.000 1.485 236 G CA -0.250 44.352 45.100 -0.830 0.000 0.869 236 G HN 1.192 nan 8.290 nan 0.000 0.540 237 G N -0.895 107.748 108.800 -0.261 0.000 2.600 237 G HA2 0.546 4.509 3.960 0.003 0.000 0.303 237 G HA3 0.546 4.509 3.960 0.003 0.000 0.303 237 G C 0.300 175.218 174.900 0.030 0.000 1.253 237 G CA -0.083 45.003 45.100 -0.023 0.000 0.974 237 G HN 0.897 nan 8.290 nan 0.000 0.483 238 S N -0.548 115.201 115.700 0.083 0.000 2.578 238 S HA 0.225 4.697 4.470 0.003 0.000 0.231 238 S C 0.474 175.104 174.600 0.050 0.000 0.994 238 S CA -0.116 58.116 58.200 0.053 0.000 0.956 238 S CB -0.030 63.189 63.200 0.031 0.000 0.870 238 S HN 0.440 nan 8.310 nan 0.000 0.494 239 I N 1.816 122.455 120.570 0.115 0.000 2.934 239 I HA 0.317 4.489 4.170 0.003 0.000 0.312 239 I C -0.959 175.327 176.117 0.282 0.000 1.342 239 I CA -0.175 61.228 61.300 0.172 0.000 0.946 239 I CB 1.003 39.076 38.000 0.121 0.000 2.034 239 I HN -0.120 nan 8.210 nan 0.000 0.604 240 V N 4.341 124.458 119.914 0.337 0.000 2.340 240 V HA 0.249 4.371 4.120 0.003 0.000 0.277 240 V C -1.600 174.598 176.094 0.174 0.000 1.017 240 V CA -1.030 61.403 62.300 0.221 0.000 0.820 240 V CB 1.480 33.394 31.823 0.152 0.000 1.028 240 V HN 0.229 nan 8.190 nan 0.000 0.436 241 P HA -0.024 nan 4.420 nan 0.000 0.215 241 P C 0.388 177.623 177.300 -0.109 0.000 1.153 241 P CA 1.203 64.117 63.100 -0.309 0.000 0.853 241 P CB 0.404 31.881 31.700 -0.372 0.000 0.788 242 A N -0.561 122.246 122.820 -0.021 0.000 2.356 242 A HA 0.465 4.787 4.320 0.003 0.000 0.310 242 A C -0.389 177.244 177.584 0.081 0.000 1.075 242 A CA -0.675 51.383 52.037 0.034 0.000 0.746 242 A CB 0.763 19.780 19.000 0.030 0.000 1.221 242 A HN -0.102 nan 8.150 nan 0.000 0.443 243 N N 1.181 119.946 118.700 0.109 0.000 2.513 243 N HA 0.387 5.129 4.740 0.003 0.000 0.274 243 N C 0.675 176.277 175.510 0.153 0.000 1.189 243 N CA 0.419 53.531 53.050 0.104 0.000 0.975 243 N CB 1.392 39.922 38.487 0.072 0.000 1.157 243 N HN 0.788 nan 8.380 nan 0.000 0.465 244 G N 0.568 109.409 108.800 0.068 0.000 2.509 244 G HA2 0.316 4.278 3.960 0.003 0.000 0.269 244 G HA3 0.316 4.278 3.960 0.003 0.000 0.269 244 G C -2.446 172.245 174.900 -0.349 0.000 1.416 244 G CA -0.785 44.319 45.100 0.007 0.000 1.052 244 G HN 0.326 nan 8.290 nan 0.000 0.542 245 P HA 0.073 nan 4.420 nan 0.000 0.265 245 P C 0.504 177.499 177.300 -0.508 0.000 1.187 245 P CA -0.042 62.475 63.100 -0.971 0.000 0.766 245 P CB 0.989 32.266 31.700 -0.706 0.000 0.820 246 R N 2.124 122.356 120.500 -0.446 0.000 2.090 246 R HA -0.059 4.283 4.340 0.003 0.000 0.228 246 R C -0.086 175.768 176.300 -0.743 0.000 1.110 246 R CA 1.321 57.090 56.100 -0.550 0.000 0.973 246 R CB -0.024 29.983 30.300 -0.487 0.000 0.869 246 R HN 0.460 nan 8.270 nan 0.000 0.440 247 Y N 0.112 120.243 120.300 -0.282 0.000 2.391 247 Y HA 0.378 4.930 4.550 0.004 0.000 0.341 247 Y C -0.921 174.810 175.900 -0.281 0.000 0.965 247 Y CA -0.892 57.050 58.100 -0.263 0.000 1.067 247 Y CB 2.330 40.715 38.460 -0.125 0.000 1.199 247 Y HN -0.021 nan 8.280 nan 0.000 0.450 248 Q N 4.497 124.212 119.800 -0.142 0.000 2.290 248 Q HA 0.662 5.004 4.340 0.003 0.000 0.269 248 Q C -1.428 174.378 176.000 -0.324 0.000 1.016 248 Q CA -0.460 55.215 55.803 -0.214 0.000 0.754 248 Q CB 2.605 31.260 28.738 -0.139 0.000 1.247 248 Q HN 0.616 nan 8.270 nan 0.000 0.451 249 I N 2.885 123.247 120.570 -0.346 0.000 2.478 249 I HA 0.384 4.556 4.170 0.003 0.000 0.287 249 I C -0.841 175.111 176.117 -0.276 0.000 1.042 249 I CA -0.828 60.363 61.300 -0.181 0.000 1.067 249 I CB 1.321 39.412 38.000 0.151 0.000 1.233 249 I HN 0.523 nan 8.210 nan 0.000 0.431 250 H N 4.397 123.548 119.070 0.136 0.000 2.529 250 H HA 0.701 5.259 4.556 0.004 0.000 0.348 250 H C -0.010 175.367 175.328 0.081 0.000 1.079 250 H CA -0.664 55.441 56.048 0.096 0.000 1.198 250 H CB 2.296 32.099 29.762 0.069 0.000 1.521 250 H HN 0.788 nan 8.280 nan 0.000 0.514 251 G N 0.642 109.555 108.800 0.187 0.000 3.140 251 G HA2 0.266 4.228 3.960 0.003 0.000 0.271 251 G HA3 0.266 4.228 3.960 0.003 0.000 0.271 251 G C 0.749 175.700 174.900 0.085 0.000 1.370 251 G CA -0.780 44.387 45.100 0.111 0.000 1.014 251 G HN 0.517 nan 8.290 nan 0.000 0.541 252 K N -1.369 119.063 120.400 0.054 0.000 2.209 252 K HA 0.014 4.336 4.320 0.003 0.000 0.204 252 K C 0.526 177.149 176.600 0.037 0.000 1.048 252 K CA 2.128 58.438 56.287 0.038 0.000 0.940 252 K CB 0.207 32.721 32.500 0.024 0.000 0.729 252 K HN 0.240 nan 8.250 nan 0.000 0.451 253 D N -0.364 120.063 120.400 0.044 0.000 2.480 253 D HA 0.078 4.720 4.640 0.003 0.000 0.243 253 D C -0.363 175.970 176.300 0.054 0.000 1.120 253 D CA 0.419 54.442 54.000 0.039 0.000 0.835 253 D CB 1.177 41.994 40.800 0.029 0.000 1.204 253 D HN 0.325 nan 8.370 nan 0.000 0.513 254 S N -0.913 114.833 115.700 0.077 0.000 2.556 254 S HA 0.735 5.207 4.470 0.003 0.000 0.271 254 S C -0.763 173.929 174.600 0.154 0.000 1.135 254 S CA -0.632 57.628 58.200 0.099 0.000 0.858 254 S CB 2.708 65.954 63.200 0.077 0.000 1.114 254 S HN -0.186 nan 8.310 nan 0.000 0.468 255 S N 1.016 116.827 115.700 0.186 0.000 2.526 255 S HA 0.739 5.211 4.470 0.003 0.000 0.293 255 S C -1.723 173.015 174.600 0.230 0.000 1.092 255 S CA -0.565 57.783 58.200 0.246 0.000 0.980 255 S CB 1.058 64.465 63.200 0.345 0.000 1.048 255 S HN 0.664 nan 8.310 nan 0.000 0.483 256 F N 4.464 124.422 119.950 0.015 0.000 2.449 256 F HA 0.663 5.192 4.527 0.003 0.000 0.342 256 F C -1.387 174.410 175.800 -0.006 0.000 1.127 256 F CA -1.029 56.974 58.000 0.004 0.000 0.975 256 F CB 0.579 39.566 39.000 -0.022 0.000 1.146 256 F HN 0.307 nan 8.300 nan 0.000 0.444 257 I N 5.863 126.134 120.570 -0.499 0.000 2.465 257 I HA 0.460 4.632 4.170 0.003 0.000 0.291 257 I C -0.864 174.916 176.117 -0.562 0.000 1.014 257 I CA -0.876 60.187 61.300 -0.395 0.000 1.093 257 I CB 1.717 39.627 38.000 -0.150 0.000 1.267 257 I HN 0.603 nan 8.210 nan 0.000 0.431 258 K N 5.294 125.455 120.400 -0.398 0.000 2.535 258 K HA 0.492 4.814 4.320 0.003 0.000 0.251 258 K C -1.829 174.722 176.600 -0.082 0.000 0.942 258 K CA -0.556 55.605 56.287 -0.209 0.000 0.798 258 K CB 2.105 34.485 32.500 -0.200 0.000 1.267 258 K HN 0.355 nan 8.250 nan 0.000 0.434 259 Y N 1.212 121.549 120.300 0.062 0.000 2.354 259 Y HA 0.611 5.163 4.550 0.003 0.000 0.322 259 Y C 1.009 177.062 175.900 0.254 0.000 1.253 259 Y CA 0.876 59.071 58.100 0.159 0.000 1.272 259 Y CB 2.090 40.685 38.460 0.224 0.000 1.255 259 Y HN 0.881 nan 8.280 nan 0.000 0.500 260 G N 1.238 110.200 108.800 0.270 0.000 2.479 260 G HA2 -0.045 3.917 3.960 0.003 0.000 0.686 260 G HA3 -0.045 3.917 3.960 0.003 0.000 0.686 260 G C -1.991 172.842 174.900 -0.112 0.000 1.295 260 G CA -0.743 44.323 45.100 -0.055 0.000 0.922 260 G HN 0.753 nan 8.290 nan 0.000 0.582 261 I N 0.081 120.525 120.570 -0.211 0.000 2.828 261 I HA 0.428 4.600 4.170 0.003 0.000 0.302 261 I C -0.238 175.794 176.117 -0.142 0.000 1.101 261 I CA -0.995 60.211 61.300 -0.158 0.000 1.031 261 I CB 1.788 39.693 38.000 -0.157 0.000 1.231 261 I HN 0.800 nan 8.210 nan 0.000 0.427 262 D N 4.103 124.441 120.400 -0.102 0.000 2.488 262 D HA 0.006 4.648 4.640 0.003 0.000 0.238 262 D C 0.701 176.906 176.300 -0.158 0.000 1.138 262 D CA 0.473 54.403 54.000 -0.117 0.000 0.873 262 D CB 1.746 42.490 40.800 -0.093 0.000 1.183 262 D HN 0.783 nan 8.370 nan 0.000 0.458 263 G N 2.889 111.563 108.800 -0.211 0.000 2.939 263 G HA2 -0.124 3.838 3.960 0.003 0.000 0.210 263 G HA3 -0.124 3.838 3.960 0.003 0.000 0.210 263 G C 1.328 176.058 174.900 -0.284 0.000 1.160 263 G CA 0.071 45.037 45.100 -0.223 0.000 0.770 263 G HN 0.565 nan 8.290 nan 0.000 0.543 264 Q N 0.388 119.958 119.800 -0.384 0.000 2.077 264 Q HA -0.152 4.191 4.340 0.003 0.000 0.206 264 Q C 2.246 178.224 176.000 -0.037 0.000 0.989 264 Q CA 1.532 57.072 55.803 -0.437 0.000 0.853 264 Q CB -0.145 28.235 28.738 -0.596 0.000 0.907 264 Q HN 0.523 nan 8.270 nan 0.000 0.418 265 E N 0.448 120.703 120.200 0.091 0.000 2.118 265 E HA -0.203 4.149 4.350 0.003 0.000 0.195 265 E C 1.536 178.280 176.600 0.240 0.000 0.992 265 E CA 1.103 57.639 56.400 0.228 0.000 0.804 265 E CB 0.001 29.745 29.700 0.073 0.000 0.741 265 E HN 0.359 nan 8.360 nan 0.000 0.458 266 D N 0.200 120.656 120.400 0.093 0.000 2.123 266 D HA -0.080 4.562 4.640 0.003 0.000 0.200 266 D C 1.878 178.217 176.300 0.065 0.000 0.976 266 D CA 1.084 55.127 54.000 0.073 0.000 0.831 266 D CB -0.211 40.591 40.800 0.003 0.000 0.974 266 D HN 0.123 nan 8.370 nan 0.000 0.469 267 A N 0.871 123.690 122.820 -0.002 0.000 1.883 267 A HA -0.157 4.165 4.320 0.003 0.000 0.217 267 A C 2.401 180.112 177.584 0.213 0.000 1.186 267 A CA 1.038 53.088 52.037 0.022 0.000 0.624 267 A CB -0.840 18.003 19.000 -0.262 0.000 0.822 267 A HN 0.211 nan 8.150 nan 0.000 0.444 268 L N -1.243 120.170 121.223 0.317 0.000 2.017 268 L HA -0.200 4.142 4.340 0.003 0.000 0.208 268 L C 2.891 179.886 176.870 0.209 0.000 1.073 268 L CA 1.547 56.603 54.840 0.360 0.000 0.745 268 L CB -0.494 41.866 42.059 0.500 0.000 0.894 268 L HN 0.365 nan 8.230 nan 0.000 0.432 269 R N -0.046 120.572 120.500 0.198 0.000 2.105 269 R HA -0.154 4.188 4.340 0.003 0.000 0.239 269 R C 2.124 178.465 176.300 0.069 0.000 1.135 269 R CA 1.423 57.585 56.100 0.103 0.000 0.967 269 R CB -0.441 29.934 30.300 0.126 0.000 0.861 269 R HN 0.344 nan 8.270 nan 0.000 0.442 270 A N -0.235 122.636 122.820 0.085 0.000 2.235 270 A HA 0.198 4.520 4.320 0.003 0.000 0.208 270 A C 1.385 179.009 177.584 0.068 0.000 1.172 270 A CA 0.829 52.905 52.037 0.064 0.000 0.786 270 A CB -0.048 18.987 19.000 0.059 0.000 0.804 270 A HN 0.488 nan 8.150 nan 0.000 0.479 271 G N -1.073 107.778 108.800 0.085 0.000 2.157 271 G HA2 -0.238 3.724 3.960 0.003 0.000 0.239 271 G HA3 -0.238 3.724 3.960 0.003 0.000 0.239 271 G C 0.342 175.304 174.900 0.103 0.000 0.982 271 G CA 0.207 45.351 45.100 0.073 0.000 0.650 271 G HN 0.596 nan 8.290 nan 0.000 0.527 272 R N 0.395 120.997 120.500 0.170 0.000 2.582 272 R HA 0.565 4.907 4.340 0.003 0.000 0.271 272 R C 0.415 176.873 176.300 0.264 0.000 1.078 272 R CA 0.216 56.460 56.100 0.240 0.000 1.127 272 R CB 0.491 30.999 30.300 0.346 0.000 1.038 272 R HN 0.218 nan 8.270 nan 0.000 0.500 273 K N 2.082 122.557 120.400 0.126 0.000 2.400 273 K HA 0.399 4.721 4.320 0.003 0.000 0.246 273 K C -2.583 173.733 176.600 -0.474 0.000 0.995 273 K CA -2.077 54.111 56.287 -0.165 0.000 0.840 273 K CB 1.886 34.322 32.500 -0.106 0.000 1.293 273 K HN 0.294 nan 8.250 nan 0.000 0.445 274 P HA 0.127 nan 4.420 nan 0.000 0.271 274 P C -0.548 176.569 177.300 -0.306 0.000 1.233 274 P CA 0.357 62.893 63.100 -0.940 0.000 0.764 274 P CB 0.746 31.796 31.700 -1.083 0.000 0.825 275 E N 1.111 121.259 120.200 -0.087 0.000 2.489 275 E HA 0.033 4.385 4.350 0.003 0.000 0.208 275 E C -0.100 176.516 176.600 0.027 0.000 0.814 275 E CA 0.138 56.529 56.400 -0.016 0.000 1.348 275 E CB 0.554 30.268 29.700 0.024 0.000 1.334 275 E HN 0.577 nan 8.360 nan 0.000 0.672 276 D N -1.190 119.258 120.400 0.080 0.000 2.732 276 D HA 0.099 4.741 4.640 0.003 0.000 0.292 276 D C 0.113 176.488 176.300 0.125 0.000 1.135 276 D CA -0.496 53.556 54.000 0.088 0.000 1.071 276 D CB 0.120 40.970 40.800 0.083 0.000 1.457 276 D HN -0.349 nan 8.370 nan 0.000 0.547 277 D N -0.904 119.558 120.400 0.103 0.000 2.309 277 D HA -0.102 4.540 4.640 0.003 0.000 0.212 277 D C 1.605 177.984 176.300 0.131 0.000 0.968 277 D CA 1.556 55.621 54.000 0.109 0.000 0.882 277 D CB -0.118 40.728 40.800 0.077 0.000 0.918 277 D HN 0.374 nan 8.370 nan 0.000 0.503 278 S N -1.062 114.722 115.700 0.139 0.000 2.603 278 S HA -0.086 4.386 4.470 0.003 0.000 0.220 278 S C 0.696 175.386 174.600 0.149 0.000 0.967 278 S CA -0.625 57.648 58.200 0.121 0.000 0.920 278 S CB -0.361 62.896 63.200 0.095 0.000 0.773 278 S HN 0.318 nan 8.310 nan 0.000 0.529 279 W N 2.214 123.528 121.300 0.023 0.000 2.210 279 W HA 0.373 5.034 4.660 0.002 0.000 0.330 279 W C 1.003 177.522 176.519 -0.001 0.000 1.334 279 W CA 1.004 58.356 57.345 0.012 0.000 1.227 279 W CB 0.156 29.626 29.460 0.017 0.000 1.178 279 W HN 0.537 nan 8.180 nan 0.000 0.560 280 G N 3.414 111.795 108.800 -0.697 0.000 2.168 280 G HA2 -0.226 3.736 3.960 0.003 0.000 0.263 280 G HA3 -0.226 3.736 3.960 0.003 0.000 0.263 280 G C 0.246 175.027 174.900 -0.198 0.000 0.977 280 G CA 0.201 45.004 45.100 -0.496 0.000 0.659 280 G HN 1.173 nan 8.290 nan 0.000 0.533 281 A N -0.080 122.667 122.820 -0.122 0.000 2.540 281 A HA 0.468 4.790 4.320 0.003 0.000 0.239 281 A C 0.585 178.159 177.584 -0.018 0.000 1.061 281 A CA 0.771 52.798 52.037 -0.017 0.000 0.758 281 A CB 0.319 19.328 19.000 0.017 0.000 0.991 281 A HN 0.418 nan 8.150 nan 0.000 0.502 282 D N 1.127 121.575 120.400 0.081 0.000 2.329 282 D HA 0.372 5.014 4.640 0.003 0.000 0.246 282 D C -0.113 176.236 176.300 0.082 0.000 1.111 282 D CA -0.149 53.916 54.000 0.108 0.000 0.941 282 D CB 1.158 42.110 40.800 0.254 0.000 1.169 282 D HN 0.222 nan 8.370 nan 0.000 0.441 283 V N 4.434 124.369 119.914 0.035 0.000 2.530 283 V HA 0.126 4.248 4.120 0.003 0.000 0.282 283 V C -1.300 174.632 176.094 -0.271 0.000 1.048 283 V CA -1.051 61.239 62.300 -0.017 0.000 0.997 283 V CB 1.219 33.131 31.823 0.148 0.000 0.987 283 V HN 0.591 nan 8.190 nan 0.000 0.477 284 P HA -0.154 nan 4.420 nan 0.000 0.216 284 P C 1.237 178.138 177.300 -0.665 0.000 1.150 284 P CA 1.075 63.496 63.100 -1.132 0.000 0.843 284 P CB 0.288 31.671 31.700 -0.529 0.000 0.787 285 E N -1.933 118.053 120.200 -0.357 0.000 2.265 285 E HA -0.107 4.245 4.350 0.003 0.000 0.196 285 E C 0.959 177.259 176.600 -0.500 0.000 0.996 285 E CA 0.946 57.110 56.400 -0.394 0.000 0.832 285 E CB -0.693 28.743 29.700 -0.439 0.000 0.756 285 E HN 0.371 nan 8.360 nan 0.000 0.491 286 F N -0.992 118.875 119.950 -0.138 0.000 2.653 286 F HA 0.167 4.697 4.527 0.004 0.000 0.304 286 F C -0.048 175.827 175.800 0.125 0.000 1.092 286 F CA -0.596 57.405 58.000 0.000 0.000 1.279 286 F CB 0.218 39.228 39.000 0.016 0.000 1.044 286 F HN -0.133 nan 8.300 nan 0.000 0.564 287 Y N 1.223 121.608 120.300 0.142 0.000 2.702 287 Y HA 0.287 4.839 4.550 0.004 0.000 0.336 287 Y C 1.194 177.153 175.900 0.099 0.000 1.235 287 Y CA -0.612 57.565 58.100 0.129 0.000 1.492 287 Y CB -0.216 38.298 38.460 0.090 0.000 1.308 287 Y HN 0.047 nan 8.280 nan 0.000 0.589 288 G N 2.320 111.291 108.800 0.285 0.000 2.562 288 G HA2 0.430 4.392 3.960 0.003 0.000 0.275 288 G HA3 0.430 4.392 3.960 0.003 0.000 0.275 288 G C -0.943 173.979 174.900 0.037 0.000 1.196 288 G CA -0.902 44.167 45.100 -0.052 0.000 0.908 288 G HN 0.528 nan 8.290 nan 0.000 0.524 289 K N -0.081 120.227 120.400 -0.153 0.000 2.307 289 K HA 0.361 4.683 4.320 0.003 0.000 0.263 289 K C -1.127 175.541 176.600 0.113 0.000 0.973 289 K CA -0.618 55.684 56.287 0.025 0.000 0.846 289 K CB 2.114 34.620 32.500 0.011 0.000 1.100 289 K HN 0.241 nan 8.250 nan 0.000 0.438 290 L N 2.753 124.123 121.223 0.245 0.000 2.264 290 L HA 0.298 4.640 4.340 0.003 0.000 0.289 290 L C -0.776 176.178 176.870 0.139 0.000 1.044 290 L CA 0.295 55.290 54.840 0.257 0.000 0.807 290 L CB 1.423 43.614 42.059 0.220 0.000 1.192 290 L HN 0.512 nan 8.230 nan 0.000 0.425 291 T N 3.441 118.071 114.554 0.127 0.000 2.749 291 T HA 0.501 4.853 4.350 0.003 0.000 0.287 291 T C -0.260 174.490 174.700 0.083 0.000 0.970 291 T CA -0.335 61.820 62.100 0.091 0.000 0.980 291 T CB 0.862 69.780 68.868 0.084 0.000 0.924 291 T HN 0.634 nan 8.240 nan 0.000 0.456 292 T N 4.040 118.631 114.554 0.061 0.000 2.829 292 T HA 0.608 4.960 4.350 0.003 0.000 0.280 292 T C -0.195 174.527 174.700 0.037 0.000 0.999 292 T CA -0.560 61.569 62.100 0.048 0.000 0.983 292 T CB 0.909 69.799 68.868 0.037 0.000 0.968 292 T HN 0.425 nan 8.240 nan 0.000 0.446 293 I N 2.519 123.108 120.570 0.032 0.000 2.389 293 I HA 0.641 4.813 4.170 0.003 0.000 0.288 293 I C 0.464 176.592 176.117 0.019 0.000 0.999 293 I CA -0.932 60.383 61.300 0.024 0.000 1.129 293 I CB 1.365 39.378 38.000 0.022 0.000 1.288 293 I HN 0.648 nan 8.210 nan 0.000 0.444 294 R N 4.467 124.976 120.500 0.015 0.000 2.371 294 R HA 0.678 5.020 4.340 0.003 0.000 0.312 294 R C 0.673 176.979 176.300 0.009 0.000 0.980 294 R CA -0.128 55.979 56.100 0.011 0.000 0.867 294 R CB 0.570 30.875 30.300 0.010 0.000 1.163 294 R HN 1.027 nan 8.270 nan 0.000 0.492 295 G N 1.428 110.232 108.800 0.008 0.000 2.723 295 G HA2 -0.433 3.529 3.960 0.003 0.000 0.356 295 G HA3 -0.433 3.529 3.960 0.003 0.000 0.356 295 G C 1.659 176.563 174.900 0.007 0.000 1.164 295 G CA 2.321 47.425 45.100 0.006 0.000 0.939 295 G HN 1.781 nan 8.290 nan 0.000 0.570 296 S N 0.130 115.833 115.700 0.006 0.000 2.492 296 S HA 0.296 4.768 4.470 0.003 0.000 0.218 296 S C 0.627 175.231 174.600 0.007 0.000 1.016 296 S CA 1.018 59.221 58.200 0.006 0.000 0.916 296 S CB 0.338 63.541 63.200 0.004 0.000 0.791 296 S HN 0.836 nan 8.310 nan 0.000 0.513 297 D N 2.464 122.869 120.400 0.008 0.000 2.339 297 D HA 0.237 4.879 4.640 0.003 0.000 0.256 297 D C -0.389 175.918 176.300 0.013 0.000 1.214 297 D CA -0.033 53.972 54.000 0.009 0.000 0.877 297 D CB 0.529 41.334 40.800 0.009 0.000 1.111 297 D HN 0.223 nan 8.370 nan 0.000 0.478 298 K N 4.017 124.425 120.400 0.014 0.000 2.307 298 K HA 0.312 4.634 4.320 0.003 0.000 0.263 298 K C -1.009 175.604 176.600 0.020 0.000 0.973 298 K CA -0.875 55.423 56.287 0.018 0.000 0.846 298 K CB 0.882 33.393 32.500 0.017 0.000 1.100 298 K HN 0.340 nan 8.250 nan 0.000 0.438 299 K N 2.880 123.295 120.400 0.025 0.000 2.378 299 K HA 0.309 4.631 4.320 0.003 0.000 0.252 299 K C -1.351 175.270 176.600 0.036 0.000 0.931 299 K CA -0.567 55.736 56.287 0.027 0.000 0.794 299 K CB 2.015 34.528 32.500 0.023 0.000 1.181 299 K HN 0.580 nan 8.250 nan 0.000 0.425 300 T N 2.719 117.295 114.554 0.037 0.000 2.794 300 T HA 0.224 4.576 4.350 0.003 0.000 0.280 300 T C -1.014 173.714 174.700 0.047 0.000 0.987 300 T CA -0.509 61.619 62.100 0.047 0.000 0.993 300 T CB 1.170 70.064 68.868 0.043 0.000 0.939 300 T HN 0.604 nan 8.240 nan 0.000 0.449 301 E N 2.130 122.366 120.200 0.061 0.000 2.224 301 E HA 0.346 4.698 4.350 0.003 0.000 0.265 301 E C -0.768 175.882 176.600 0.083 0.000 0.878 301 E CA -0.625 55.810 56.400 0.058 0.000 0.759 301 E CB 1.089 30.816 29.700 0.045 0.000 1.164 301 E HN 0.425 nan 8.360 nan 0.000 0.414 302 T N 5.003 119.606 114.554 0.081 0.000 2.853 302 T HA 0.158 4.510 4.350 0.003 0.000 0.298 302 T C 0.115 174.864 174.700 0.082 0.000 0.978 302 T CA -0.030 62.137 62.100 0.113 0.000 1.152 302 T CB 0.053 69.004 68.868 0.137 0.000 0.914 302 T HN 0.313 nan 8.240 nan 0.000 0.539 303 I N 6.604 127.235 120.570 0.102 0.000 2.328 303 I HA 0.294 4.466 4.170 0.003 0.000 0.287 303 I C -2.242 173.722 176.117 -0.255 0.000 1.012 303 I CA -3.360 57.937 61.300 -0.005 0.000 1.195 303 I CB 0.761 38.818 38.000 0.095 0.000 1.350 303 I HN 0.296 nan 8.210 nan 0.000 0.464 304 P HA 0.092 nan 4.420 nan 0.000 0.268 304 P C -0.199 176.734 177.300 -0.612 0.000 1.204 304 P CA 0.105 62.513 63.100 -1.153 0.000 0.768 304 P CB 0.470 31.768 31.700 -0.671 0.000 0.842 305 S N 1.588 116.978 115.700 -0.516 0.000 2.549 305 S HA 0.123 4.595 4.470 0.003 0.000 0.283 305 S C 0.413 174.972 174.600 -0.069 0.000 1.320 305 S CA -0.672 57.474 58.200 -0.090 0.000 1.058 305 S CB 0.142 63.421 63.200 0.132 0.000 0.882 305 S HN 0.191 nan 8.310 nan 0.000 0.498 306 V N 3.935 123.815 119.914 -0.057 0.000 2.673 306 V HA -0.032 4.090 4.120 0.003 0.000 0.303 306 V C 0.644 176.751 176.094 0.021 0.000 1.046 306 V CA -0.300 61.987 62.300 -0.022 0.000 1.126 306 V CB -0.233 31.570 31.823 -0.033 0.000 0.934 306 V HN 0.736 nan 8.190 nan 0.000 0.487 307 N N 2.850 121.575 118.700 0.041 0.000 2.458 307 N HA 0.268 5.010 4.740 0.003 0.000 0.258 307 N C 0.471 176.020 175.510 0.065 0.000 1.219 307 N CA 0.708 53.789 53.050 0.053 0.000 0.902 307 N CB 0.543 39.078 38.487 0.080 0.000 1.076 307 N HN 0.930 nan 8.380 nan 0.000 0.455 308 G N -0.055 108.751 108.800 0.012 0.000 2.527 308 G HA2 0.331 4.293 3.960 0.003 0.000 0.248 308 G HA3 0.331 4.293 3.960 0.003 0.000 0.248 308 G C -0.295 174.671 174.900 0.110 0.000 1.231 308 G CA -0.332 44.776 45.100 0.013 0.000 0.838 308 G HN 0.434 nan 8.290 nan 0.000 0.570 309 S N 0.970 116.803 115.700 0.223 0.000 2.386 309 S HA 0.252 4.725 4.470 0.003 0.000 0.152 309 S C 0.309 175.127 174.600 0.364 0.000 1.511 309 S CA -0.690 57.690 58.200 0.299 0.000 1.246 309 S CB -0.227 63.129 63.200 0.260 0.000 1.338 309 S HN 0.478 nan 8.310 nan 0.000 0.409 310 Y N 2.035 122.525 120.300 0.317 0.000 2.333 310 Y HA 0.049 4.600 4.550 0.003 0.000 0.290 310 Y C 1.898 177.872 175.900 0.124 0.000 1.144 310 Y CA 0.521 58.752 58.100 0.219 0.000 1.228 310 Y CB -0.497 38.127 38.460 0.272 0.000 0.985 310 Y HN 0.546 nan 8.280 nan 0.000 0.542 311 L N -0.885 120.496 121.223 0.263 0.000 2.187 311 L HA -0.247 4.095 4.340 0.003 0.000 0.213 311 L C 2.174 179.083 176.870 0.064 0.000 1.100 311 L CA 1.601 56.541 54.840 0.166 0.000 0.765 311 L CB -0.910 41.191 42.059 0.070 0.000 0.904 311 L HN 0.169 nan 8.230 nan 0.000 0.437 312 T N -1.276 113.233 114.554 -0.075 0.000 2.759 312 T HA -0.272 4.080 4.350 0.003 0.000 0.269 312 T C 1.630 176.024 174.700 -0.511 0.000 1.042 312 T CA 1.464 63.393 62.100 -0.285 0.000 1.140 312 T CB -0.364 68.261 68.868 -0.405 0.000 0.864 312 T HN 0.374 nan 8.240 nan 0.000 0.455 313 Y N 0.603 120.423 120.300 -0.799 0.000 2.128 313 Y HA -0.241 4.312 4.550 0.005 0.000 0.284 313 Y C 2.032 177.706 175.900 -0.376 0.000 1.154 313 Y CA 1.316 58.914 58.100 -0.837 0.000 1.149 313 Y CB -0.395 37.648 38.460 -0.696 0.000 0.976 313 Y HN 0.191 nan 8.280 nan 0.000 0.505 314 Y N 0.203 120.522 120.300 0.031 0.000 2.395 314 Y HA -0.044 4.507 4.550 0.003 0.000 0.293 314 Y C 2.489 178.453 175.900 0.106 0.000 1.123 314 Y CA 1.156 59.300 58.100 0.073 0.000 1.227 314 Y CB -0.353 38.163 38.460 0.094 0.000 1.012 314 Y HN 0.052 nan 8.280 nan 0.000 0.552 315 R N 0.094 120.687 120.500 0.156 0.000 2.081 315 R HA -0.134 4.209 4.340 0.003 0.000 0.235 315 R C 2.073 178.362 176.300 -0.018 0.000 1.131 315 R CA 1.248 57.390 56.100 0.070 0.000 0.960 315 R CB -0.099 30.214 30.300 0.022 0.000 0.856 315 R HN 0.213 nan 8.270 nan 0.000 0.436 316 K N 0.570 120.902 120.400 -0.114 0.000 2.057 316 K HA -0.079 4.243 4.320 0.003 0.000 0.206 316 K C 2.096 178.608 176.600 -0.146 0.000 1.050 316 K CA 0.880 57.082 56.287 -0.143 0.000 0.935 316 K CB -0.224 32.150 32.500 -0.210 0.000 0.715 316 K HN 0.160 nan 8.250 nan 0.000 0.439 317 I N 1.689 122.143 120.570 -0.194 0.000 2.163 317 I HA -0.250 3.922 4.170 0.003 0.000 0.243 317 I C 2.533 178.644 176.117 -0.009 0.000 1.085 317 I CA 1.367 62.597 61.300 -0.116 0.000 1.347 317 I CB -1.322 36.660 38.000 -0.029 0.000 1.044 317 I HN 0.071 nan 8.210 nan 0.000 0.408 318 A N 0.453 123.303 122.820 0.050 0.000 1.908 318 A HA -0.230 4.092 4.320 0.003 0.000 0.218 318 A C 2.224 179.744 177.584 -0.107 0.000 1.181 318 A CA 1.780 53.757 52.037 -0.100 0.000 0.627 318 A CB -0.665 18.195 19.000 -0.233 0.000 0.818 318 A HN 0.516 nan 8.150 nan 0.000 0.445 319 E N -0.177 119.975 120.200 -0.080 0.000 2.106 319 E HA -0.104 4.248 4.350 0.003 0.000 0.192 319 E C 2.301 178.857 176.600 -0.073 0.000 0.984 319 E CA 1.154 57.511 56.400 -0.070 0.000 0.806 319 E CB -0.136 29.532 29.700 -0.052 0.000 0.750 319 E HN 0.599 nan 8.360 nan 0.000 0.458 320 S N 0.909 116.557 115.700 -0.086 0.000 2.348 320 S HA -0.150 4.322 4.470 0.003 0.000 0.221 320 S C 2.055 176.576 174.600 -0.132 0.000 1.033 320 S CA 0.932 59.073 58.200 -0.099 0.000 1.010 320 S CB -0.181 62.952 63.200 -0.110 0.000 0.891 320 S HN 0.186 nan 8.310 nan 0.000 0.442 321 I N 0.851 121.322 120.570 -0.164 0.000 2.179 321 I HA -0.152 4.020 4.170 0.003 0.000 0.242 321 I C 2.675 178.728 176.117 -0.107 0.000 1.088 321 I CA 1.114 62.287 61.300 -0.211 0.000 1.357 321 I CB -0.155 37.738 38.000 -0.178 0.000 1.051 321 I HN 0.111 nan 8.210 nan 0.000 0.409 322 R N 0.531 120.976 120.500 -0.091 0.000 2.127 322 R HA 0.024 4.366 4.340 0.003 0.000 0.217 322 R C 1.333 177.603 176.300 -0.050 0.000 1.074 322 R CA 0.954 57.014 56.100 -0.067 0.000 0.991 322 R CB -0.139 30.111 30.300 -0.084 0.000 0.895 322 R HN 0.465 nan 8.270 nan 0.000 0.450 323 E N -1.334 118.835 120.200 -0.052 0.000 2.601 323 E HA 0.175 4.528 4.350 0.003 0.000 0.219 323 E C 0.410 176.991 176.600 -0.032 0.000 0.964 323 E CA 0.329 56.706 56.400 -0.038 0.000 1.050 323 E CB 1.058 30.736 29.700 -0.036 0.000 1.068 323 E HN 0.350 nan 8.360 nan 0.000 0.496 324 G N 1.797 110.573 108.800 -0.040 0.000 2.153 324 G HA2 -0.350 3.612 3.960 0.003 0.000 0.252 324 G HA3 -0.350 3.612 3.960 0.003 0.000 0.252 324 G C 0.474 175.358 174.900 -0.027 0.000 0.994 324 G CA 0.172 45.253 45.100 -0.032 0.000 0.698 324 G HN 0.471 nan 8.290 nan 0.000 0.521 325 A N -0.084 122.716 122.820 -0.032 0.000 2.448 325 A HA 0.751 5.073 4.320 0.003 0.000 0.239 325 A C 1.241 178.814 177.584 -0.019 0.000 1.080 325 A CA 0.910 52.934 52.037 -0.022 0.000 0.779 325 A CB 0.221 19.207 19.000 -0.024 0.000 1.026 325 A HN 2.163 nan 8.150 nan 0.000 0.499 326 A N 1.161 123.980 122.820 -0.002 0.000 2.498 326 A HA 0.437 4.759 4.320 0.003 0.000 0.239 326 A C 0.423 178.010 177.584 0.004 0.000 1.068 326 A CA -0.187 51.856 52.037 0.010 0.000 0.766 326 A CB -0.353 18.663 19.000 0.027 0.000 1.003 326 A HN 0.819 nan 8.150 nan 0.000 0.497 327 L N 3.712 124.938 121.223 0.006 0.000 2.483 327 L HA 0.090 4.433 4.340 0.003 0.000 0.276 327 L C -0.704 176.181 176.870 0.025 0.000 1.213 327 L CA -1.066 53.767 54.840 -0.011 0.000 0.843 327 L CB 0.497 42.564 42.059 0.013 0.000 1.107 327 L HN 0.658 nan 8.230 nan 0.000 0.487 328 P HA -0.045 nan 4.420 nan 0.000 0.219 328 P C -0.040 177.435 177.300 0.292 0.000 1.150 328 P CA 0.900 64.073 63.100 0.122 0.000 0.814 328 P CB 0.393 32.023 31.700 -0.116 0.000 0.787 329 V N 0.336 120.400 119.914 0.249 0.000 2.623 329 V HA 0.282 4.404 4.120 0.003 0.000 0.304 329 V C 0.310 176.520 176.094 0.195 0.000 1.054 329 V CA -0.645 61.820 62.300 0.276 0.000 0.882 329 V CB 1.846 33.913 31.823 0.407 0.000 1.002 329 V HN 0.122 nan 8.190 nan 0.000 0.424 330 T N 1.608 116.254 114.554 0.154 0.000 2.927 330 T HA 0.661 5.013 4.350 0.003 0.000 0.281 330 T C 1.314 176.090 174.700 0.126 0.000 0.998 330 T CA 0.151 62.322 62.100 0.120 0.000 1.019 330 T CB 1.934 70.858 68.868 0.094 0.000 1.061 330 T HN 0.826 nan 8.240 nan 0.000 0.518 331 A N 0.471 123.353 122.820 0.103 0.000 1.902 331 A HA -0.050 4.272 4.320 0.003 0.000 0.217 331 A C 2.245 179.885 177.584 0.094 0.000 1.181 331 A CA 1.933 54.029 52.037 0.097 0.000 0.623 331 A CB -1.185 17.860 19.000 0.075 0.000 0.818 331 A HN 0.945 nan 8.150 nan 0.000 0.443 332 E N 0.426 120.675 120.200 0.082 0.000 2.051 332 E HA -0.189 4.163 4.350 0.003 0.000 0.192 332 E C 1.857 178.503 176.600 0.075 0.000 0.991 332 E CA 1.876 58.319 56.400 0.072 0.000 0.799 332 E CB -0.366 29.370 29.700 0.061 0.000 0.748 332 E HN 0.717 nan 8.360 nan 0.000 0.449 333 E N -0.768 119.483 120.200 0.085 0.000 2.097 333 E HA -0.175 4.177 4.350 0.003 0.000 0.196 333 E C 2.061 178.709 176.600 0.080 0.000 1.000 333 E CA 1.072 57.518 56.400 0.077 0.000 0.804 333 E CB -0.431 29.324 29.700 0.091 0.000 0.740 333 E HN 0.438 nan 8.360 nan 0.000 0.454 334 G N 1.175 110.060 108.800 0.142 0.000 2.418 334 G HA2 -0.243 3.719 3.960 0.003 0.000 0.217 334 G HA3 -0.243 3.719 3.960 0.003 0.000 0.217 334 G C 1.603 176.591 174.900 0.146 0.000 1.158 334 G CA 0.690 45.913 45.100 0.205 0.000 0.771 334 G HN 0.124 nan 8.290 nan 0.000 0.545 335 I N 1.027 121.662 120.570 0.109 0.000 2.226 335 I HA -0.186 3.986 4.170 0.003 0.000 0.245 335 I C 2.481 178.636 176.117 0.064 0.000 1.100 335 I CA 0.846 62.200 61.300 0.089 0.000 1.374 335 I CB -0.241 37.805 38.000 0.077 0.000 1.057 335 I HN 0.056 nan 8.210 nan 0.000 0.413 336 N N 0.535 119.265 118.700 0.050 0.000 2.149 336 N HA -0.137 4.606 4.740 0.003 0.000 0.188 336 N C 1.908 177.423 175.510 0.008 0.000 1.019 336 N CA 1.086 54.153 53.050 0.028 0.000 0.857 336 N CB -0.489 38.014 38.487 0.028 0.000 0.997 336 N HN 0.169 nan 8.380 nan 0.000 0.426 337 V N 1.634 121.548 119.914 0.001 0.000 2.295 337 V HA -0.193 3.929 4.120 0.003 0.000 0.246 337 V C 2.184 178.266 176.094 -0.019 0.000 1.049 337 V CA 1.112 63.391 62.300 -0.034 0.000 1.024 337 V CB -0.349 31.443 31.823 -0.051 0.000 0.648 337 V HN 0.200 nan 8.190 nan 0.000 0.447 338 I N -0.015 120.576 120.570 0.034 0.000 2.226 338 I HA -0.181 3.992 4.170 0.003 0.000 0.245 338 I C 2.587 178.706 176.117 0.004 0.000 1.100 338 I CA 1.509 62.834 61.300 0.042 0.000 1.374 338 I CB -1.435 36.632 38.000 0.111 0.000 1.057 338 I HN 0.329 nan 8.210 nan 0.000 0.413 339 R N 0.290 120.796 120.500 0.010 0.000 2.105 339 R HA -0.139 4.203 4.340 0.003 0.000 0.239 339 R C 2.217 178.501 176.300 -0.027 0.000 1.135 339 R CA 1.134 57.234 56.100 -0.001 0.000 0.967 339 R CB -0.181 30.123 30.300 0.005 0.000 0.861 339 R HN 0.271 nan 8.270 nan 0.000 0.442 340 I N 0.900 121.446 120.570 -0.041 0.000 2.202 340 I HA -0.237 3.935 4.170 0.003 0.000 0.242 340 I C 2.383 178.441 176.117 -0.099 0.000 1.091 340 I CA 1.401 62.665 61.300 -0.059 0.000 1.368 340 I CB -0.816 37.152 38.000 -0.052 0.000 1.058 340 I HN 0.150 nan 8.210 nan 0.000 0.410 341 I N 0.781 121.261 120.570 -0.150 0.000 2.163 341 I HA -0.299 3.873 4.170 0.003 0.000 0.243 341 I C 2.512 178.513 176.117 -0.193 0.000 1.085 341 I CA 1.454 62.596 61.300 -0.263 0.000 1.347 341 I CB -0.343 37.375 38.000 -0.470 0.000 1.044 341 I HN 0.279 nan 8.210 nan 0.000 0.408 342 E N 0.779 120.915 120.200 -0.106 0.000 2.077 342 E HA -0.209 4.143 4.350 0.003 0.000 0.193 342 E C 2.353 178.932 176.600 -0.034 0.000 0.989 342 E CA 1.260 57.634 56.400 -0.044 0.000 0.800 342 E CB -0.195 29.505 29.700 0.001 0.000 0.746 342 E HN 0.528 nan 8.360 nan 0.000 0.452 343 A N 1.563 124.361 122.820 -0.037 0.000 1.933 343 A HA -0.113 4.209 4.320 0.003 0.000 0.218 343 A C 2.384 179.955 177.584 -0.023 0.000 1.175 343 A CA 1.674 53.696 52.037 -0.026 0.000 0.628 343 A CB -0.533 18.450 19.000 -0.028 0.000 0.814 343 A HN 0.289 nan 8.150 nan 0.000 0.444 344 A N -0.447 122.349 122.820 -0.040 0.000 1.873 344 A HA -0.092 4.230 4.320 0.003 0.000 0.215 344 A C 2.243 179.823 177.584 -0.008 0.000 1.186 344 A CA 1.781 53.805 52.037 -0.023 0.000 0.616 344 A CB -0.546 18.424 19.000 -0.051 0.000 0.823 344 A HN 0.525 nan 8.150 nan 0.000 0.442 345 M N -0.973 118.609 119.600 -0.031 0.000 2.117 345 M HA -0.166 4.316 4.480 0.003 0.000 0.262 345 M C 2.131 178.438 176.300 0.013 0.000 1.065 345 M CA 2.016 57.314 55.300 -0.004 0.000 1.114 345 M CB -0.336 32.259 32.600 -0.007 0.000 1.361 345 M HN 0.603 nan 8.290 nan 0.000 0.408 346 E N 0.149 120.353 120.200 0.006 0.000 2.072 346 E HA -0.169 4.183 4.350 0.003 0.000 0.191 346 E C 2.052 178.660 176.600 0.014 0.000 0.985 346 E CA 1.791 58.197 56.400 0.010 0.000 0.801 346 E CB -0.147 29.556 29.700 0.005 0.000 0.750 346 E HN 0.307 nan 8.360 nan 0.000 0.452 347 S N -0.855 114.854 115.700 0.015 0.000 2.383 347 S HA -0.144 4.328 4.470 0.003 0.000 0.227 347 S C 2.129 176.748 174.600 0.033 0.000 1.026 347 S CA 1.542 59.755 58.200 0.022 0.000 0.981 347 S CB -0.636 62.579 63.200 0.025 0.000 0.818 347 S HN 0.347 nan 8.310 nan 0.000 0.472 348 S N 0.408 116.133 115.700 0.041 0.000 2.383 348 S HA -0.026 4.447 4.470 0.003 0.000 0.227 348 S C 1.912 176.535 174.600 0.038 0.000 1.026 348 S CA 1.502 59.734 58.200 0.052 0.000 0.981 348 S CB -0.366 62.876 63.200 0.070 0.000 0.818 348 S HN 0.639 nan 8.310 nan 0.000 0.472 349 K N 0.459 120.877 120.400 0.031 0.000 2.031 349 K HA 0.004 4.326 4.320 0.003 0.000 0.205 349 K C 1.578 178.189 176.600 0.018 0.000 1.049 349 K CA 1.257 57.558 56.287 0.024 0.000 0.939 349 K CB -0.025 32.488 32.500 0.022 0.000 0.717 349 K HN 0.197 nan 8.250 nan 0.000 0.438 350 E N 1.012 121.222 120.200 0.017 0.000 2.502 350 E HA -0.044 4.308 4.350 0.003 0.000 0.194 350 E C -0.342 176.266 176.600 0.013 0.000 1.062 350 E CA 0.246 56.654 56.400 0.013 0.000 0.867 350 E CB 0.351 30.057 29.700 0.011 0.000 0.888 350 E HN 0.200 nan 8.360 nan 0.000 0.510 351 K N 0.912 121.322 120.400 0.017 0.000 3.156 351 K HA -0.243 4.079 4.320 0.003 0.000 0.266 351 K C 0.299 176.908 176.600 0.015 0.000 0.966 351 K CA 0.781 57.079 56.287 0.017 0.000 0.719 351 K CB -1.800 30.706 32.500 0.011 0.000 1.333 351 K HN 0.435 nan 8.250 nan 0.000 0.468 352 R N -2.441 118.069 120.500 0.016 0.000 2.764 352 R HA 0.407 4.749 4.340 0.003 0.000 0.270 352 R C -0.912 175.397 176.300 0.015 0.000 1.014 352 R CA -0.931 55.177 56.100 0.013 0.000 0.904 352 R CB 0.774 31.079 30.300 0.009 0.000 1.236 352 R HN -0.128 nan 8.270 nan 0.000 0.466 353 T N 2.381 116.942 114.554 0.012 0.000 2.888 353 T HA 0.215 4.567 4.350 0.003 0.000 0.301 353 T C 0.262 174.963 174.700 0.002 0.000 1.001 353 T CA -0.020 62.085 62.100 0.008 0.000 1.147 353 T CB 0.139 69.010 68.868 0.005 0.000 0.931 353 T HN 0.235 nan 8.240 nan 0.000 0.541 354 I N 4.189 124.757 120.570 -0.002 0.000 2.312 354 I HA 0.281 4.453 4.170 0.003 0.000 0.290 354 I C 0.191 176.297 176.117 -0.018 0.000 1.008 354 I CA -0.831 60.464 61.300 -0.008 0.000 1.226 354 I CB 1.121 39.117 38.000 -0.007 0.000 1.371 354 I HN 0.529 nan 8.210 nan 0.000 0.468 355 M N 6.689 126.278 119.600 -0.017 0.000 2.217 355 M HA 0.329 4.811 4.480 0.003 0.000 0.354 355 M C -0.202 176.082 176.300 -0.025 0.000 1.225 355 M CA 0.127 55.412 55.300 -0.024 0.000 1.137 355 M CB 0.520 33.109 32.600 -0.017 0.000 1.576 355 M HN 0.282 nan 8.290 nan 0.000 0.461 356 L N 1.914 123.116 121.223 -0.035 0.000 2.334 356 L HA 0.353 4.696 4.340 0.003 0.000 0.277 356 L C 0.543 177.401 176.870 -0.021 0.000 1.075 356 L CA -0.787 54.035 54.840 -0.031 0.000 0.804 356 L CB 1.206 43.238 42.059 -0.045 0.000 1.174 356 L HN 0.587 nan 8.230 nan 0.000 0.438 357 E N 0.000 120.193 120.200 -0.012 0.000 2.725 357 E HA 0.000 4.352 4.350 0.003 0.000 0.291 357 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 357 E CB 0.000 29.700 29.700 0.000 0.000 0.812 357 E HN 0.000 nan 8.360 nan 0.000 0.440