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 1c4c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTIIINGVQ FNTDEDTTIL KFARDNNIDI SALCFLNNCN NDINKCEICT DATA SEQUENCE VEVEGTGLVT ACDTLIEDGM IINTNSDAVN EKIKSRISQL LDIHEFKCGP DATA SEQUENCE CNRRENCEFL KLVIKYKARA SKPFLPKDKT EYVDERSKSL TVDRTKCLLC DATA SEQUENCE GRCVNACGKN TETYAMKFLN KNGKTIIGAE DEKCFDDTNC LLCGQCIIAC DATA SEQUENCE PVAALSEKSH MDRVKNALNA PEKHVIVAMA PSVRASIGEL FNMGFGVDVT DATA SEQUENCE GKIYTALRQL GFDKIFDINF GADMTIMEEA TELVQRIENN GPFPMFTSCC DATA SEQUENCE PGWVRQAENY YPELLNNLSS AKSPQQIFGT ASKTYYPSIS GLDPKNVFTV DATA SEQUENCE TVMPCTSKKF EADRPQMEKD GLRDIDAVIT TRELAKMIKD AKIPFAKLED DATA SEQUENCE SEADPAMGEY SGAGAIFGAT GGVMEAALRS AKDFAENAEL EDIEYKQVRG DATA SEQUENCE LNGIKEAEVE INNNKYNVAV INGASNLFKF MKSGMINEKQ YHFIEVMACH DATA SEQUENCE GGCVNGGGQP HVNPKDLEKV DIKKVRASVL YNQDEHLSKR KSHENTALVK DATA SEQUENCE MYQNYFGKPG EGRAHEILHF KYKK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 0.733 121.114 120.400 -0.033 0.000 2.118 2 K HA 0.641 4.962 4.320 0.002 0.000 0.264 2 K C -0.443 176.131 176.600 -0.043 0.000 1.000 2 K CA -0.484 55.772 56.287 -0.052 0.000 0.929 2 K CB 1.699 34.142 32.500 -0.094 0.000 1.021 2 K HN 0.627 nan 8.250 nan 0.000 0.463 3 T N 2.730 117.263 114.554 -0.034 0.000 3.031 3 T HA 0.495 4.846 4.350 0.002 0.000 0.305 3 T C -0.917 173.782 174.700 -0.002 0.000 0.985 3 T CA -0.827 61.270 62.100 -0.005 0.000 1.008 3 T CB 0.104 68.977 68.868 0.008 0.000 1.005 3 T HN 0.561 nan 8.240 nan 0.000 0.444 4 I N 3.800 124.384 120.570 0.025 0.000 2.569 4 I HA 0.738 4.909 4.170 0.002 0.000 0.296 4 I C -0.617 175.595 176.117 0.159 0.000 1.028 4 I CA -1.697 59.633 61.300 0.052 0.000 1.082 4 I CB 2.130 40.117 38.000 -0.020 0.000 1.264 4 I HN 0.637 nan 8.210 nan 0.000 0.429 5 I N 3.875 124.516 120.570 0.119 0.000 2.405 5 I HA 0.528 4.699 4.170 0.002 0.000 0.280 5 I C -0.887 175.319 176.117 0.147 0.000 1.027 5 I CA -0.534 60.844 61.300 0.129 0.000 1.161 5 I CB 1.113 39.141 38.000 0.047 0.000 1.300 5 I HN 0.475 nan 8.210 nan 0.000 0.463 6 I N 5.785 126.512 120.570 0.262 0.000 2.304 6 I HA 0.291 4.462 4.170 0.002 0.000 0.291 6 I C 0.274 176.498 176.117 0.180 0.000 1.018 6 I CA -0.398 61.033 61.300 0.218 0.000 1.260 6 I CB 0.446 38.609 38.000 0.271 0.000 1.390 6 I HN 0.765 nan 8.210 nan 0.000 0.475 7 N N 4.784 123.547 118.700 0.104 0.000 2.740 7 N HA -0.206 4.536 4.740 0.002 0.000 0.248 7 N C 0.963 176.499 175.510 0.044 0.000 1.062 7 N CA 0.334 53.425 53.050 0.068 0.000 0.704 7 N CB -0.847 37.684 38.487 0.073 0.000 0.968 7 N HN 1.172 nan 8.380 nan 0.000 0.547 8 G N -1.986 106.835 108.800 0.035 0.000 2.189 8 G HA2 -0.349 3.613 3.960 0.002 0.000 0.267 8 G HA3 -0.349 3.613 3.960 0.002 0.000 0.267 8 G C 0.161 175.043 174.900 -0.031 0.000 0.975 8 G CA 0.468 45.571 45.100 0.004 0.000 0.644 8 G HN 0.428 nan 8.290 nan 0.000 0.537 9 V N 1.467 121.356 119.914 -0.041 0.000 2.439 9 V HA 0.442 4.564 4.120 0.002 0.000 0.282 9 V C 0.751 176.652 176.094 -0.321 0.000 1.039 9 V CA -0.491 61.692 62.300 -0.196 0.000 0.913 9 V CB 1.820 33.511 31.823 -0.220 0.000 0.983 9 V HN 0.470 nan 8.190 nan 0.000 0.460 10 Q N 3.611 123.183 119.800 -0.381 0.000 2.296 10 Q HA 0.408 4.749 4.340 0.002 0.000 0.262 10 Q C -1.884 173.811 176.000 -0.508 0.000 0.981 10 Q CA 0.076 55.701 55.803 -0.298 0.000 0.905 10 Q CB 0.520 29.154 28.738 -0.173 0.000 1.186 10 Q HN 0.616 nan 8.270 nan 0.000 0.399 11 F N 2.737 122.735 119.950 0.080 0.000 2.588 11 F HA 0.405 4.933 4.527 0.002 0.000 0.314 11 F C -0.474 175.369 175.800 0.073 0.000 1.134 11 F CA -1.031 57.048 58.000 0.133 0.000 0.961 11 F CB 1.796 40.972 39.000 0.293 0.000 1.239 11 F HN 0.450 nan 8.300 nan 0.000 0.448 12 N N 1.232 120.085 118.700 0.255 0.000 2.321 12 N HA 0.615 5.357 4.740 0.002 0.000 0.299 12 N C -0.969 174.621 175.510 0.134 0.000 1.048 12 N CA -0.398 52.728 53.050 0.127 0.000 0.836 12 N CB 2.423 40.958 38.487 0.081 0.000 1.269 12 N HN 0.622 nan 8.380 nan 0.000 0.486 13 T N -0.263 114.313 114.554 0.036 0.000 2.932 13 T HA 0.279 4.630 4.350 0.002 0.000 0.318 13 T C -1.846 172.847 174.700 -0.012 0.000 1.265 13 T CA -0.558 61.561 62.100 0.032 0.000 1.036 13 T CB 1.001 69.848 68.868 -0.035 0.000 1.209 13 T HN 0.218 nan 8.240 nan 0.000 0.484 14 D N 3.546 123.960 120.400 0.022 0.000 2.683 14 D HA 0.380 5.022 4.640 0.002 0.000 0.309 14 D C -0.554 175.758 176.300 0.019 0.000 1.238 14 D CA -0.071 53.934 54.000 0.009 0.000 0.936 14 D CB 0.803 41.614 40.800 0.018 0.000 1.001 14 D HN 0.541 nan 8.370 nan 0.000 0.505 15 E N 0.230 120.430 120.200 0.001 0.000 2.321 15 E HA 0.197 4.549 4.350 0.002 0.000 0.278 15 E C -1.302 175.281 176.600 -0.030 0.000 0.902 15 E CA -0.625 55.786 56.400 0.018 0.000 0.758 15 E CB 2.138 31.893 29.700 0.092 0.000 1.213 15 E HN -0.165 nan 8.360 nan 0.000 0.426 16 D N 2.561 122.953 120.400 -0.013 0.000 2.551 16 D HA 0.148 4.789 4.640 0.002 0.000 0.294 16 D C -0.671 175.621 176.300 -0.013 0.000 1.201 16 D CA -0.118 53.864 54.000 -0.030 0.000 0.941 16 D CB 0.293 41.080 40.800 -0.022 0.000 0.995 16 D HN 0.409 nan 8.370 nan 0.000 0.502 17 T N -1.923 112.626 114.554 -0.009 0.000 2.889 17 T HA 0.627 4.978 4.350 0.002 0.000 0.278 17 T C 0.817 175.509 174.700 -0.014 0.000 0.995 17 T CA -0.692 61.416 62.100 0.014 0.000 0.966 17 T CB 0.984 69.893 68.868 0.069 0.000 1.237 17 T HN 0.179 nan 8.240 nan 0.000 0.591 18 T N -1.595 112.948 114.554 -0.019 0.000 2.788 18 T HA 0.425 4.776 4.350 0.002 0.000 0.280 18 T C 1.578 176.260 174.700 -0.030 0.000 0.984 18 T CA -0.877 61.190 62.100 -0.056 0.000 0.972 18 T CB 0.062 68.856 68.868 -0.125 0.000 1.039 18 T HN 0.515 nan 8.240 nan 0.000 0.530 19 I N 0.254 120.795 120.570 -0.047 0.000 2.226 19 I HA -0.074 4.098 4.170 0.002 0.000 0.245 19 I C 2.388 178.501 176.117 -0.007 0.000 1.100 19 I CA 1.026 62.320 61.300 -0.009 0.000 1.374 19 I CB -0.488 37.497 38.000 -0.025 0.000 1.057 19 I HN 0.510 nan 8.210 nan 0.000 0.413 20 L N 1.034 122.206 121.223 -0.085 0.000 2.056 20 L HA -0.176 4.165 4.340 0.002 0.000 0.207 20 L C 2.372 179.192 176.870 -0.085 0.000 1.078 20 L CA 1.911 56.685 54.840 -0.111 0.000 0.749 20 L CB -0.514 41.405 42.059 -0.232 0.000 0.901 20 L HN 0.054 nan 8.230 nan 0.000 0.433 21 K N -1.591 118.763 120.400 -0.078 0.000 2.217 21 K HA -0.128 4.194 4.320 0.002 0.000 0.202 21 K C 2.039 178.640 176.600 0.003 0.000 1.051 21 K CA 1.176 57.447 56.287 -0.025 0.000 0.952 21 K CB -0.242 32.260 32.500 0.003 0.000 0.736 21 K HN 0.262 nan 8.250 nan 0.000 0.453 22 F N 1.899 121.781 119.950 -0.115 0.000 2.163 22 F HA -0.089 4.439 4.527 0.002 0.000 0.297 22 F C 2.183 177.870 175.800 -0.190 0.000 1.094 22 F CA 1.101 59.013 58.000 -0.147 0.000 1.290 22 F CB -0.300 38.602 39.000 -0.163 0.000 1.017 22 F HN -0.066 nan 8.300 nan 0.000 0.483 23 A N 0.137 122.860 122.820 -0.162 0.000 1.933 23 A HA -0.169 4.152 4.320 0.002 0.000 0.218 23 A C 2.176 179.631 177.584 -0.215 0.000 1.175 23 A CA 1.570 53.470 52.037 -0.228 0.000 0.628 23 A CB -0.620 18.332 19.000 -0.079 0.000 0.814 23 A HN 0.330 nan 8.150 nan 0.000 0.444 24 R N 0.498 120.910 120.500 -0.146 0.000 2.096 24 R HA -0.090 4.251 4.340 0.002 0.000 0.235 24 R C 1.361 177.580 176.300 -0.135 0.000 1.127 24 R CA 1.730 57.769 56.100 -0.102 0.000 0.968 24 R CB -0.386 29.884 30.300 -0.049 0.000 0.861 24 R HN 0.572 nan 8.270 nan 0.000 0.440 25 D N -0.700 119.577 120.400 -0.206 0.000 2.183 25 D HA -0.069 4.572 4.640 0.002 0.000 0.203 25 D C 0.263 176.401 176.300 -0.269 0.000 0.969 25 D CA 0.983 54.852 54.000 -0.219 0.000 0.842 25 D CB -0.188 40.462 40.800 -0.250 0.000 0.957 25 D HN 0.207 nan 8.370 nan 0.000 0.484 26 N N 0.128 118.587 118.700 -0.402 0.000 2.321 26 N HA 0.123 4.864 4.740 0.002 0.000 0.242 26 N C -0.190 175.214 175.510 -0.176 0.000 1.141 26 N CA -0.161 52.666 53.050 -0.372 0.000 0.864 26 N CB 0.214 38.213 38.487 -0.813 0.000 1.100 26 N HN 0.104 nan 8.380 nan 0.000 0.510 27 N N -0.500 118.130 118.700 -0.118 0.000 2.804 27 N HA -0.266 4.475 4.740 0.002 0.000 0.220 27 N C -0.013 175.480 175.510 -0.029 0.000 0.878 27 N CA 0.966 53.988 53.050 -0.048 0.000 1.387 27 N CB -1.012 37.470 38.487 -0.008 0.000 0.940 27 N HN 0.357 nan 8.380 nan 0.000 0.592 28 I N 3.653 124.204 120.570 -0.031 0.000 2.691 28 I HA -0.053 4.118 4.170 0.002 0.000 0.288 28 I C 0.112 176.217 176.117 -0.020 0.000 1.143 28 I CA 0.079 61.379 61.300 -0.000 0.000 1.364 28 I CB -0.041 37.981 38.000 0.037 0.000 1.435 28 I HN 0.143 nan 8.210 nan 0.000 0.551 29 D N 8.345 128.744 120.400 -0.001 0.000 2.256 29 D HA 0.272 4.913 4.640 0.002 0.000 0.250 29 D C -0.428 175.886 176.300 0.024 0.000 1.093 29 D CA -0.347 53.657 54.000 0.006 0.000 0.882 29 D CB 2.089 42.898 40.800 0.014 0.000 1.185 29 D HN 0.440 nan 8.370 nan 0.000 0.437 30 I N 1.285 121.871 120.570 0.026 0.000 2.474 30 I HA 0.102 4.273 4.170 0.002 0.000 0.294 30 I C 0.372 176.528 176.117 0.065 0.000 1.005 30 I CA -0.883 60.445 61.300 0.047 0.000 1.113 30 I CB 2.010 40.022 38.000 0.020 0.000 1.289 30 I HN 0.292 nan 8.210 nan 0.000 0.436 31 S N 3.833 119.600 115.700 0.112 0.000 2.580 31 S HA 0.706 5.177 4.470 0.002 0.000 0.274 31 S C -0.073 174.567 174.600 0.066 0.000 1.329 31 S CA -0.529 57.741 58.200 0.117 0.000 1.036 31 S CB 1.375 64.702 63.200 0.211 0.000 0.919 31 S HN 0.723 nan 8.310 nan 0.000 0.515 32 A N 1.844 124.707 122.820 0.072 0.000 2.556 32 A HA 0.807 5.128 4.320 0.002 0.000 0.294 32 A C -0.269 177.371 177.584 0.093 0.000 1.091 32 A CA -0.537 51.547 52.037 0.079 0.000 0.704 32 A CB 1.114 20.183 19.000 0.114 0.000 1.300 32 A HN 0.727 nan 8.150 nan 0.000 0.406 33 L N 0.092 121.376 121.223 0.100 0.000 2.511 33 L HA 0.099 4.440 4.340 0.002 0.000 0.173 33 L C 2.135 179.061 176.870 0.093 0.000 1.160 33 L CA 1.694 56.589 54.840 0.091 0.000 0.964 33 L CB -0.041 42.061 42.059 0.073 0.000 1.892 33 L HN 1.085 nan 8.230 nan 0.000 0.497 34 C N -0.075 119.283 119.300 0.098 0.000 2.491 34 C HA 0.085 4.547 4.460 0.002 0.000 0.277 34 C C 1.233 176.298 174.990 0.126 0.000 1.455 34 C CA -0.687 58.388 59.018 0.096 0.000 1.758 34 C CB -1.836 25.960 27.740 0.093 0.000 1.745 34 C HN 0.333 nan 8.230 nan 0.000 0.558 35 F N 2.163 122.126 119.950 0.022 0.000 2.445 35 F HA 0.673 5.201 4.527 0.002 0.000 0.359 35 F C -0.371 175.439 175.800 0.016 0.000 1.101 35 F CA -0.739 57.272 58.000 0.019 0.000 1.177 35 F CB 0.489 39.499 39.000 0.016 0.000 1.110 35 F HN 0.241 nan 8.300 nan 0.000 0.522 36 L N 5.483 126.316 121.223 -0.652 0.000 2.789 36 L HA 0.279 4.620 4.340 0.002 0.000 0.258 36 L C -0.813 175.739 176.870 -0.530 0.000 0.966 36 L CA -0.567 53.973 54.840 -0.500 0.000 0.916 36 L CB 1.758 43.699 42.059 -0.196 0.000 1.475 36 L HN 0.644 nan 8.230 nan 0.000 0.418 37 N N 3.592 122.057 118.700 -0.390 0.000 2.738 37 N HA -0.245 4.497 4.740 0.002 0.000 0.249 37 N C 0.192 175.526 175.510 -0.293 0.000 1.047 37 N CA 1.261 54.146 53.050 -0.274 0.000 0.707 37 N CB -1.114 37.255 38.487 -0.198 0.000 0.937 37 N HN 0.874 nan 8.380 nan 0.000 0.545 38 N N -1.670 116.780 118.700 -0.416 0.000 2.710 38 N HA -0.256 4.486 4.740 0.002 0.000 0.249 38 N C -0.909 174.503 175.510 -0.163 0.000 1.059 38 N CA 1.388 54.283 53.050 -0.259 0.000 0.720 38 N CB -1.027 37.438 38.487 -0.037 0.000 0.983 38 N HN 0.615 nan 8.380 nan 0.000 0.544 39 C N -0.054 119.005 119.300 -0.402 0.000 3.170 39 C HA 0.496 4.958 4.460 0.002 0.000 0.319 39 C C -0.056 174.898 174.990 -0.060 0.000 1.260 39 C CA -0.697 58.267 59.018 -0.090 0.000 1.374 39 C CB 1.561 29.268 27.740 -0.056 0.000 1.739 39 C HN 0.654 nan 8.230 nan 0.000 0.479 40 N N 1.512 120.304 118.700 0.154 0.000 2.879 40 N HA 0.383 5.124 4.740 0.002 0.000 0.329 40 N C -0.956 174.623 175.510 0.116 0.000 1.337 40 N CA -0.620 52.537 53.050 0.179 0.000 0.844 40 N CB 0.507 39.152 38.487 0.264 0.000 1.236 40 N HN 0.552 nan 8.380 nan 0.000 0.601 41 N N 0.122 118.889 118.700 0.112 0.000 2.469 41 N HA 0.112 4.853 4.740 0.002 0.000 0.239 41 N C -0.355 175.191 175.510 0.061 0.000 1.053 41 N CA -0.223 52.888 53.050 0.102 0.000 0.937 41 N CB 0.355 38.903 38.487 0.101 0.000 1.163 41 N HN 0.439 nan 8.380 nan 0.000 0.509 42 D N 2.379 122.814 120.400 0.057 0.000 2.144 42 D HA -0.085 4.556 4.640 0.002 0.000 0.199 42 D C 0.408 176.704 176.300 -0.007 0.000 0.984 42 D CA 1.058 55.077 54.000 0.032 0.000 0.834 42 D CB 0.479 41.301 40.800 0.038 0.000 0.955 42 D HN 0.489 nan 8.370 nan 0.000 0.465 43 I N 2.903 123.447 120.570 -0.045 0.000 2.304 43 I HA 0.025 4.196 4.170 0.002 0.000 0.291 43 I C 0.167 176.216 176.117 -0.114 0.000 1.018 43 I CA -0.291 60.948 61.300 -0.102 0.000 1.260 43 I CB 0.148 38.036 38.000 -0.187 0.000 1.390 43 I HN 0.169 nan 8.210 nan 0.000 0.475 44 N N 5.413 124.066 118.700 -0.078 0.000 2.560 44 N HA -0.221 4.521 4.740 0.002 0.000 0.296 44 N C -0.483 175.010 175.510 -0.029 0.000 1.257 44 N CA 0.398 53.414 53.050 -0.057 0.000 0.717 44 N CB -0.577 37.866 38.487 -0.073 0.000 0.951 44 N HN 0.631 nan 8.380 nan 0.000 0.542 45 K N 0.784 121.179 120.400 -0.008 0.000 2.380 45 K HA 0.108 4.430 4.320 0.002 0.000 0.267 45 K C 1.734 178.339 176.600 0.008 0.000 0.990 45 K CA 0.153 56.449 56.287 0.014 0.000 0.946 45 K CB 0.599 33.109 32.500 0.016 0.000 0.937 45 K HN 0.789 nan 8.250 nan 0.000 0.491 46 C N 0.036 119.348 119.300 0.020 0.000 2.495 46 C HA 0.091 4.552 4.460 0.002 0.000 0.275 46 C C 0.369 175.356 174.990 -0.005 0.000 1.392 46 C CA -0.136 58.887 59.018 0.009 0.000 1.766 46 C CB -0.927 26.825 27.740 0.021 0.000 1.933 46 C HN 1.016 nan 8.230 nan 0.000 0.519 47 E N 0.446 120.645 120.200 -0.002 0.000 2.722 47 E HA -0.193 4.158 4.350 0.002 0.000 0.265 47 E C 0.675 177.254 176.600 -0.034 0.000 1.081 47 E CA 0.531 56.922 56.400 -0.015 0.000 0.781 47 E CB -0.937 28.752 29.700 -0.019 0.000 1.372 47 E HN 0.686 nan 8.360 nan 0.000 0.423 48 I N -0.377 120.171 120.570 -0.035 0.000 2.761 48 I HA -0.112 4.059 4.170 0.002 0.000 0.261 48 I C 2.469 178.558 176.117 -0.047 0.000 1.198 48 I CA 1.255 62.508 61.300 -0.078 0.000 1.482 48 I CB -1.082 36.881 38.000 -0.062 0.000 1.100 48 I HN 0.488 nan 8.210 nan 0.000 0.445 49 C N -0.025 119.266 119.300 -0.016 0.000 2.524 49 C HA 0.227 4.688 4.460 0.002 0.000 0.301 49 C C 1.229 176.213 174.990 -0.010 0.000 1.296 49 C CA -0.636 58.375 59.018 -0.011 0.000 1.683 49 C CB -2.364 25.356 27.740 -0.033 0.000 1.764 49 C HN 0.232 nan 8.230 nan 0.000 0.597 50 T N 2.604 117.153 114.554 -0.008 0.000 2.902 50 T HA 0.413 4.764 4.350 0.002 0.000 0.301 50 T C 0.268 174.979 174.700 0.018 0.000 1.012 50 T CA 0.839 62.939 62.100 -0.000 0.000 1.151 50 T CB 0.614 69.479 68.868 -0.004 0.000 0.946 50 T HN 0.895 nan 8.240 nan 0.000 0.542 51 V N 1.059 120.980 119.914 0.012 0.000 3.130 51 V HA 0.955 5.076 4.120 0.002 0.000 0.310 51 V C -1.073 175.030 176.094 0.014 0.000 1.158 51 V CA -1.461 60.851 62.300 0.019 0.000 1.029 51 V CB 2.390 34.222 31.823 0.016 0.000 1.057 51 V HN 0.794 nan 8.190 nan 0.000 0.436 52 E N 1.411 121.622 120.200 0.018 0.000 2.210 52 E HA 0.668 5.019 4.350 0.002 0.000 0.266 52 E C -1.432 175.175 176.600 0.012 0.000 0.883 52 E CA -0.924 55.483 56.400 0.012 0.000 0.761 52 E CB 1.974 31.682 29.700 0.014 0.000 1.156 52 E HN 1.216 nan 8.360 nan 0.000 0.412 53 V N 3.768 123.686 119.914 0.007 0.000 2.378 53 V HA 0.326 4.447 4.120 0.002 0.000 0.288 53 V C -0.552 175.544 176.094 0.003 0.000 1.016 53 V CA -0.592 61.711 62.300 0.005 0.000 0.840 53 V CB 1.046 32.868 31.823 -0.001 0.000 0.994 53 V HN 0.863 nan 8.190 nan 0.000 0.431 54 E N 4.955 125.158 120.200 0.006 0.000 2.765 54 E HA 0.297 4.648 4.350 0.002 0.000 0.256 54 E C 1.200 177.800 176.600 0.001 0.000 0.935 54 E CA 1.310 57.713 56.400 0.004 0.000 0.954 54 E CB 0.464 30.167 29.700 0.005 0.000 0.908 54 E HN 1.192 nan 8.360 nan 0.000 0.500 55 G N 2.498 111.298 108.800 0.000 0.000 2.493 55 G HA2 -0.351 3.610 3.960 0.002 0.000 0.206 55 G HA3 -0.351 3.610 3.960 0.002 0.000 0.206 55 G C 1.150 176.048 174.900 -0.002 0.000 1.109 55 G CA 0.362 45.461 45.100 -0.002 0.000 0.689 55 G HN 0.622 nan 8.290 nan 0.000 0.516 56 T N -1.405 113.147 114.554 -0.003 0.000 3.033 56 T HA 0.515 4.866 4.350 0.002 0.000 0.248 56 T C 2.174 176.872 174.700 -0.002 0.000 1.040 56 T CA 1.925 64.023 62.100 -0.004 0.000 1.133 56 T CB 0.654 69.519 68.868 -0.006 0.000 0.895 56 T HN 2.520 nan 8.240 nan 0.000 0.465 57 G N 1.538 110.338 108.800 -0.001 0.000 2.445 57 G HA2 -0.008 3.953 3.960 0.002 0.000 0.212 57 G HA3 -0.008 3.953 3.960 0.002 0.000 0.212 57 G C -1.100 173.800 174.900 0.001 0.000 1.217 57 G CA -0.548 44.552 45.100 0.001 0.000 1.002 57 G HN 0.565 nan 8.290 nan 0.000 0.574 58 L N 1.259 122.483 121.223 0.001 0.000 2.530 58 L HA 0.475 4.816 4.340 0.002 0.000 0.273 58 L C 1.171 178.039 176.870 -0.003 0.000 1.141 58 L CA 0.569 55.410 54.840 0.001 0.000 0.905 58 L CB 0.309 42.369 42.059 0.001 0.000 1.202 58 L HN 1.199 nan 8.230 nan 0.000 0.473 59 V N 0.091 120.002 119.914 -0.005 0.000 3.046 59 V HA 0.809 4.930 4.120 0.002 0.000 0.316 59 V C 0.143 176.229 176.094 -0.014 0.000 1.104 59 V CA -0.772 61.522 62.300 -0.010 0.000 1.006 59 V CB 1.881 33.696 31.823 -0.013 0.000 1.058 59 V HN 0.708 nan 8.190 nan 0.000 0.440 60 T N 0.053 114.596 114.554 -0.019 0.000 2.723 60 T HA 0.612 4.964 4.350 0.002 0.000 0.297 60 T C 1.132 175.803 174.700 -0.048 0.000 0.925 60 T CA 0.156 62.240 62.100 -0.027 0.000 1.030 60 T CB 1.018 69.875 68.868 -0.019 0.000 0.905 60 T HN 1.485 nan 8.240 nan 0.000 0.502 61 A N 2.559 125.345 122.820 -0.057 0.000 1.978 61 A HA -0.099 4.223 4.320 0.002 0.000 0.220 61 A C 2.440 179.927 177.584 -0.161 0.000 1.170 61 A CA 1.462 53.449 52.037 -0.083 0.000 0.636 61 A CB -1.381 17.580 19.000 -0.065 0.000 0.810 61 A HN 1.229 nan 8.150 nan 0.000 0.448 62 C N -0.826 118.339 119.300 -0.225 0.000 2.437 62 C HA 0.070 4.531 4.460 0.002 0.000 0.283 62 C C 1.163 175.924 174.990 -0.382 0.000 1.424 62 C CA 0.886 59.611 59.018 -0.488 0.000 1.782 62 C CB -0.784 26.649 27.740 -0.512 0.000 1.833 62 C HN 0.719 nan 8.230 nan 0.000 0.532 63 D N -1.616 118.688 120.400 -0.161 0.000 2.602 63 D HA 0.096 4.737 4.640 0.002 0.000 0.265 63 D C -0.334 175.937 176.300 -0.049 0.000 1.454 63 D CA -0.099 53.857 54.000 -0.073 0.000 0.795 63 D CB -0.877 39.922 40.800 -0.003 0.000 1.140 63 D HN 0.303 nan 8.370 nan 0.000 0.486 64 T N 1.548 116.064 114.554 -0.062 0.000 2.743 64 T HA 0.435 4.786 4.350 0.002 0.000 0.292 64 T C 0.091 174.760 174.700 -0.050 0.000 0.972 64 T CA -0.470 61.603 62.100 -0.045 0.000 0.967 64 T CB 1.077 69.922 68.868 -0.039 0.000 0.926 64 T HN -0.018 nan 8.240 nan 0.000 0.459 65 L N 4.270 125.468 121.223 -0.042 0.000 2.397 65 L HA 0.399 4.740 4.340 0.002 0.000 0.271 65 L C 0.837 177.671 176.870 -0.060 0.000 1.148 65 L CA -0.360 54.451 54.840 -0.048 0.000 0.825 65 L CB 0.255 42.292 42.059 -0.037 0.000 1.117 65 L HN 0.603 nan 8.230 nan 0.000 0.456 66 I N -0.204 120.313 120.570 -0.087 0.000 2.648 66 I HA 0.224 4.395 4.170 0.002 0.000 0.284 66 I C -0.185 175.870 176.117 -0.103 0.000 1.153 66 I CA -0.210 61.018 61.300 -0.120 0.000 1.426 66 I CB 0.335 38.199 38.000 -0.227 0.000 1.381 66 I HN 0.471 nan 8.210 nan 0.000 0.571 67 E N 4.170 124.317 120.200 -0.087 0.000 2.227 67 E HA 0.122 4.473 4.350 0.002 0.000 0.268 67 E C -0.140 176.419 176.600 -0.069 0.000 0.907 67 E CA -0.465 55.895 56.400 -0.066 0.000 0.786 67 E CB 1.884 31.558 29.700 -0.044 0.000 1.191 67 E HN 0.803 nan 8.360 nan 0.000 0.411 68 D N 1.644 122.010 120.400 -0.056 0.000 2.311 68 D HA -0.095 4.546 4.640 0.002 0.000 0.212 68 D C 1.127 177.408 176.300 -0.032 0.000 0.972 68 D CA 1.313 55.284 54.000 -0.048 0.000 0.887 68 D CB 0.105 40.883 40.800 -0.036 0.000 0.915 68 D HN 0.554 nan 8.370 nan 0.000 0.497 69 G N -0.737 108.047 108.800 -0.027 0.000 3.575 69 G HA2 0.232 4.193 3.960 0.002 0.000 0.273 69 G HA3 0.232 4.193 3.960 0.002 0.000 0.273 69 G C 0.273 175.166 174.900 -0.012 0.000 1.053 69 G CA -0.467 44.623 45.100 -0.016 0.000 0.803 69 G HN 0.140 nan 8.290 nan 0.000 0.528 70 M N 0.938 120.528 119.600 -0.017 0.000 2.242 70 M HA 0.396 4.878 4.480 0.002 0.000 0.344 70 M C -0.547 175.759 176.300 0.010 0.000 1.140 70 M CA 0.536 55.831 55.300 -0.009 0.000 1.160 70 M CB 1.386 33.974 32.600 -0.021 0.000 1.491 70 M HN -0.097 nan 8.290 nan 0.000 0.459 71 I N 3.947 124.526 120.570 0.015 0.000 2.468 71 I HA 0.440 4.611 4.170 0.002 0.000 0.285 71 I C -0.873 175.262 176.117 0.029 0.000 1.039 71 I CA -0.327 60.990 61.300 0.027 0.000 1.074 71 I CB 1.373 39.385 38.000 0.019 0.000 1.228 71 I HN 0.594 nan 8.210 nan 0.000 0.436 72 I N 5.329 125.926 120.570 0.045 0.000 2.603 72 I HA 0.402 4.573 4.170 0.002 0.000 0.300 72 I C -0.501 175.645 176.117 0.048 0.000 1.017 72 I CA -0.606 60.719 61.300 0.042 0.000 1.098 72 I CB 2.079 40.107 38.000 0.047 0.000 1.279 72 I HN 0.492 nan 8.210 nan 0.000 0.437 73 N N 1.893 120.616 118.700 0.038 0.000 2.354 73 N HA 0.477 5.218 4.740 0.002 0.000 0.287 73 N C -0.215 175.319 175.510 0.041 0.000 1.016 73 N CA -0.310 52.763 53.050 0.038 0.000 0.871 73 N CB 2.250 40.754 38.487 0.029 0.000 1.299 73 N HN 0.532 nan 8.380 nan 0.000 0.482 74 T N -0.006 114.576 114.554 0.045 0.000 3.205 74 T HA 0.143 4.495 4.350 0.002 0.000 0.238 74 T C 1.317 176.046 174.700 0.049 0.000 0.974 74 T CA 0.188 62.318 62.100 0.051 0.000 1.246 74 T CB -0.146 68.753 68.868 0.051 0.000 1.007 74 T HN 0.427 nan 8.240 nan 0.000 0.414 75 N N 1.227 119.945 118.700 0.029 0.000 2.223 75 N HA -0.109 4.633 4.740 0.002 0.000 0.185 75 N C 1.646 177.166 175.510 0.016 0.000 1.016 75 N CA 0.790 53.846 53.050 0.009 0.000 0.863 75 N CB -0.010 38.473 38.487 -0.006 0.000 0.983 75 N HN 0.215 nan 8.380 nan 0.000 0.429 76 S N 0.370 116.084 115.700 0.023 0.000 4.065 76 S HA -0.327 4.144 4.470 0.002 0.000 0.538 76 S C 0.783 175.395 174.600 0.020 0.000 0.919 76 S CA 2.428 60.642 58.200 0.023 0.000 3.393 76 S CB -0.462 62.756 63.200 0.029 0.000 2.355 76 S HN 0.575 nan 8.310 nan 0.000 0.508 77 D N -2.929 117.486 120.400 0.026 0.000 1.874 77 D HA 0.322 4.963 4.640 0.002 0.000 0.411 77 D C 1.244 177.562 176.300 0.029 0.000 1.282 77 D CA 0.691 54.706 54.000 0.025 0.000 1.161 77 D CB -1.003 39.806 40.800 0.015 0.000 2.504 77 D HN 0.499 nan 8.370 nan 0.000 0.334 78 A N 0.720 123.554 122.820 0.024 0.000 2.067 78 A HA 0.035 4.356 4.320 0.002 0.000 0.219 78 A C 2.037 179.637 177.584 0.026 0.000 1.158 78 A CA 1.522 53.572 52.037 0.021 0.000 0.661 78 A CB -0.356 18.653 19.000 0.015 0.000 0.801 78 A HN 0.198 nan 8.150 nan 0.000 0.452 79 V N 0.031 119.967 119.914 0.036 0.000 2.302 79 V HA -0.175 3.946 4.120 0.002 0.000 0.243 79 V C 2.280 178.418 176.094 0.072 0.000 1.036 79 V CA 2.078 64.405 62.300 0.046 0.000 1.020 79 V CB -0.876 30.976 31.823 0.050 0.000 0.657 79 V HN 0.643 nan 8.190 nan 0.000 0.453 80 N N -0.091 118.666 118.700 0.096 0.000 2.205 80 N HA -0.170 4.572 4.740 0.002 0.000 0.186 80 N C 1.740 177.332 175.510 0.136 0.000 1.015 80 N CA 1.126 54.272 53.050 0.160 0.000 0.862 80 N CB 0.038 38.589 38.487 0.107 0.000 0.986 80 N HN 0.372 nan 8.380 nan 0.000 0.429 81 E N -0.162 120.080 120.200 0.071 0.000 2.250 81 E HA -0.066 4.285 4.350 0.002 0.000 0.192 81 E C 1.641 178.255 176.600 0.022 0.000 0.986 81 E CA 0.516 56.944 56.400 0.046 0.000 0.849 81 E CB -0.068 29.650 29.700 0.029 0.000 0.797 81 E HN 0.231 nan 8.360 nan 0.000 0.482 82 K N 1.215 121.625 120.400 0.017 0.000 2.097 82 K HA 0.006 4.327 4.320 0.002 0.000 0.205 82 K C 1.899 178.481 176.600 -0.030 0.000 1.050 82 K CA 0.784 57.069 56.287 -0.004 0.000 0.938 82 K CB -0.217 32.282 32.500 -0.001 0.000 0.718 82 K HN 0.071 nan 8.250 nan 0.000 0.442 83 I N -0.021 120.523 120.570 -0.044 0.000 2.277 83 I HA -0.159 4.013 4.170 0.002 0.000 0.243 83 I C 2.374 178.370 176.117 -0.202 0.000 1.094 83 I CA 0.900 62.106 61.300 -0.156 0.000 1.393 83 I CB -0.215 37.639 38.000 -0.244 0.000 1.078 83 I HN 0.128 nan 8.210 nan 0.000 0.417 84 K N 0.594 120.936 120.400 -0.096 0.000 2.147 84 K HA -0.192 4.129 4.320 0.002 0.000 0.205 84 K C 2.355 178.926 176.600 -0.049 0.000 1.049 84 K CA 1.501 57.760 56.287 -0.047 0.000 0.936 84 K CB -0.045 32.503 32.500 0.080 0.000 0.722 84 K HN 0.148 nan 8.250 nan 0.000 0.446 85 S N 0.468 116.148 115.700 -0.034 0.000 2.368 85 S HA -0.121 4.350 4.470 0.002 0.000 0.225 85 S C 1.940 176.519 174.600 -0.035 0.000 1.030 85 S CA 0.939 59.123 58.200 -0.027 0.000 0.999 85 S CB -0.110 63.079 63.200 -0.018 0.000 0.844 85 S HN 0.289 nan 8.310 nan 0.000 0.459 86 R N 0.795 121.266 120.500 -0.049 0.000 2.096 86 R HA 0.080 4.421 4.340 0.002 0.000 0.235 86 R C 2.278 178.565 176.300 -0.021 0.000 1.127 86 R CA 1.304 57.380 56.100 -0.040 0.000 0.968 86 R CB -1.141 29.127 30.300 -0.054 0.000 0.861 86 R HN 0.544 nan 8.270 nan 0.000 0.440 87 I N 0.429 120.970 120.570 -0.048 0.000 2.202 87 I HA -0.217 3.955 4.170 0.002 0.000 0.242 87 I C 2.104 178.225 176.117 0.006 0.000 1.091 87 I CA 1.196 62.492 61.300 -0.007 0.000 1.368 87 I CB -0.307 37.612 38.000 -0.135 0.000 1.058 87 I HN 0.016 nan 8.210 nan 0.000 0.410 88 S N 0.115 115.790 115.700 -0.041 0.000 2.399 88 S HA -0.211 4.260 4.470 0.002 0.000 0.231 88 S C 1.934 176.526 174.600 -0.013 0.000 1.022 88 S CA 1.175 59.349 58.200 -0.043 0.000 0.983 88 S CB -0.243 62.930 63.200 -0.045 0.000 0.803 88 S HN 0.467 nan 8.310 nan 0.000 0.480 89 Q N 0.256 120.052 119.800 -0.006 0.000 2.224 89 Q HA 0.080 4.422 4.340 0.002 0.000 0.203 89 Q C 1.881 177.877 176.000 -0.006 0.000 0.970 89 Q CA 0.772 56.570 55.803 -0.009 0.000 0.865 89 Q CB -0.189 28.540 28.738 -0.015 0.000 0.922 89 Q HN 0.491 nan 8.270 nan 0.000 0.445 90 L N -0.200 121.044 121.223 0.035 0.000 2.209 90 L HA -0.079 4.263 4.340 0.002 0.000 0.207 90 L C 1.940 178.872 176.870 0.103 0.000 1.094 90 L CA 0.456 55.318 54.840 0.038 0.000 0.790 90 L CB -0.084 42.012 42.059 0.063 0.000 0.932 90 L HN 0.231 nan 8.230 nan 0.000 0.447 91 L N -0.367 120.947 121.223 0.151 0.000 2.275 91 L HA -0.165 4.177 4.340 0.002 0.000 0.215 91 L C 1.730 178.652 176.870 0.088 0.000 1.119 91 L CA 0.591 55.512 54.840 0.136 0.000 0.790 91 L CB -0.431 41.604 42.059 -0.039 0.000 0.919 91 L HN 0.252 nan 8.230 nan 0.000 0.443 92 D N 0.436 120.844 120.400 0.014 0.000 2.269 92 D HA -0.078 4.564 4.640 0.002 0.000 0.208 92 D C 1.660 177.817 176.300 -0.239 0.000 0.963 92 D CA 1.086 55.072 54.000 -0.023 0.000 0.864 92 D CB 0.181 40.964 40.800 -0.028 0.000 0.936 92 D HN 0.537 nan 8.370 nan 0.000 0.505 93 I N -2.803 117.564 120.570 -0.340 0.000 3.936 93 I HA 0.319 4.490 4.170 0.002 0.000 0.330 93 I C -0.227 175.552 176.117 -0.564 0.000 1.509 93 I CA -0.521 60.313 61.300 -0.777 0.000 1.126 93 I CB 0.104 37.855 38.000 -0.416 0.000 1.115 93 I HN -0.270 nan 8.210 nan 0.000 0.424 94 H N 1.503 120.447 119.070 -0.210 0.000 2.589 94 H HA 0.411 4.968 4.556 0.002 0.000 0.351 94 H C -0.873 174.690 175.328 0.392 0.000 1.074 94 H CA -0.490 55.627 56.048 0.115 0.000 1.203 94 H CB 1.843 31.712 29.762 0.179 0.000 1.558 94 H HN 0.264 nan 8.280 nan 0.000 0.522 95 E N 5.235 125.497 120.200 0.104 0.000 1.996 95 E HA 0.045 4.396 4.350 0.002 0.000 0.280 95 E C -0.796 175.939 176.600 0.224 0.000 1.092 95 E CA -0.515 55.980 56.400 0.157 0.000 0.862 95 E CB 0.186 29.871 29.700 -0.025 0.000 1.066 95 E HN 0.434 nan 8.360 nan 0.000 0.396 96 F N 4.759 124.839 119.950 0.216 0.000 2.659 96 F HA 0.195 4.723 4.527 0.002 0.000 0.360 96 F C -0.133 175.742 175.800 0.125 0.000 1.218 96 F CA -0.213 57.936 58.000 0.249 0.000 1.317 96 F CB 0.031 39.167 39.000 0.226 0.000 1.697 96 F HN 0.228 nan 8.300 nan 0.000 0.637 97 K N 2.673 123.048 120.400 -0.042 0.000 2.724 97 K HA 0.288 4.609 4.320 0.002 0.000 0.198 97 K C -0.883 175.625 176.600 -0.153 0.000 1.099 97 K CA -0.151 56.077 56.287 -0.099 0.000 1.025 97 K CB -0.049 32.428 32.500 -0.037 0.000 1.509 97 K HN 0.306 nan 8.250 nan 0.000 0.564 98 C N 1.500 120.622 119.300 -0.296 0.000 2.651 98 C HA 0.494 4.956 4.460 0.002 0.000 0.410 98 C C 1.141 176.047 174.990 -0.141 0.000 1.372 98 C CA -0.467 58.414 59.018 -0.228 0.000 1.707 98 C CB -0.968 26.568 27.740 -0.340 0.000 2.501 98 C HN 0.963 nan 8.230 nan 0.000 0.598 99 G N 6.187 114.934 108.800 -0.088 0.000 2.684 99 G HA2 -0.119 3.842 3.960 0.002 0.000 0.229 99 G HA3 -0.119 3.842 3.960 0.002 0.000 0.229 99 G C -1.130 173.737 174.900 -0.054 0.000 0.927 99 G CA -0.229 44.834 45.100 -0.061 0.000 1.147 99 G HN 0.699 nan 8.290 nan 0.000 0.402 100 P HA 0.192 nan 4.420 nan 0.000 0.256 100 P C 0.945 178.229 177.300 -0.026 0.000 1.384 100 P CA -0.153 62.929 63.100 -0.029 0.000 0.879 100 P CB 0.192 31.880 31.700 -0.021 0.000 1.403 101 C N 2.646 121.925 119.300 -0.034 0.000 2.653 101 C HA 0.083 4.544 4.460 0.002 0.000 0.421 101 C C 2.238 177.216 174.990 -0.020 0.000 1.334 101 C CA -0.294 58.709 59.018 -0.024 0.000 1.885 101 C CB -0.986 26.739 27.740 -0.025 0.000 2.645 101 C HN 0.456 nan 8.230 nan 0.000 0.601 102 N N 3.493 122.187 118.700 -0.010 0.000 2.571 102 N HA -0.043 4.698 4.740 0.002 0.000 0.189 102 N C 0.853 176.354 175.510 -0.016 0.000 1.154 102 N CA 0.268 53.312 53.050 -0.008 0.000 0.907 102 N CB 0.047 38.538 38.487 0.005 0.000 0.977 102 N HN 0.605 nan 8.380 nan 0.000 0.449 103 R N 0.840 121.327 120.500 -0.020 0.000 2.437 103 R HA 0.138 4.479 4.340 0.002 0.000 0.257 103 R C 1.780 178.060 176.300 -0.034 0.000 0.927 103 R CA -0.217 55.860 56.100 -0.038 0.000 1.078 103 R CB -0.351 29.923 30.300 -0.042 0.000 1.161 103 R HN 0.391 nan 8.270 nan 0.000 0.529 104 R N 2.216 122.695 120.500 -0.034 0.000 2.136 104 R HA -0.233 4.108 4.340 0.002 0.000 0.242 104 R C 1.059 177.334 176.300 -0.042 0.000 1.131 104 R CA 2.650 58.724 56.100 -0.043 0.000 0.937 104 R CB 0.012 30.281 30.300 -0.052 0.000 0.863 104 R HN 0.175 nan 8.270 nan 0.000 0.435 105 E N 0.056 120.227 120.200 -0.048 0.000 2.511 105 E HA -0.088 4.263 4.350 0.002 0.000 0.196 105 E C -0.116 176.456 176.600 -0.046 0.000 1.066 105 E CA 1.018 57.388 56.400 -0.050 0.000 0.871 105 E CB -0.240 29.420 29.700 -0.067 0.000 0.863 105 E HN 0.821 nan 8.360 nan 0.000 0.520 106 N N -1.048 117.626 118.700 -0.043 0.000 2.604 106 N HA 0.116 4.857 4.740 0.002 0.000 0.284 106 N C 0.130 175.613 175.510 -0.044 0.000 1.716 106 N CA -0.370 52.658 53.050 -0.036 0.000 0.859 106 N CB -0.071 38.396 38.487 -0.034 0.000 1.403 106 N HN 0.084 nan 8.380 nan 0.000 0.501 107 C N 1.047 120.335 119.300 -0.020 0.000 2.667 107 C HA 0.038 4.499 4.460 0.002 0.000 0.287 107 C C 1.161 176.169 174.990 0.030 0.000 1.256 107 C CA 1.726 60.745 59.018 0.003 0.000 1.738 107 C CB -0.945 26.826 27.740 0.051 0.000 2.113 107 C HN 0.882 nan 8.230 nan 0.000 0.470 108 E N -2.273 117.966 120.200 0.065 0.000 2.265 108 E HA -0.200 4.151 4.350 0.002 0.000 0.245 108 E C -0.136 176.578 176.600 0.189 0.000 1.150 108 E CA 0.643 57.098 56.400 0.091 0.000 0.720 108 E CB -1.402 28.335 29.700 0.061 0.000 1.245 108 E HN 0.755 nan 8.360 nan 0.000 0.403 109 F N 0.036 119.989 119.950 0.004 0.000 2.225 109 F HA 0.025 4.553 4.527 0.002 0.000 0.424 109 F C 0.626 176.446 175.800 0.034 0.000 0.848 109 F CA 0.548 58.539 58.000 -0.015 0.000 0.855 109 F CB -0.724 38.235 39.000 -0.067 0.000 1.166 109 F HN 0.180 nan 8.300 nan 0.000 0.566 110 L N 2.136 123.364 121.223 0.008 0.000 2.072 110 L HA 0.081 4.422 4.340 0.002 0.000 0.205 110 L C 2.305 179.160 176.870 -0.025 0.000 1.079 110 L CA 2.554 57.400 54.840 0.009 0.000 0.752 110 L CB -0.954 41.134 42.059 0.048 0.000 0.906 110 L HN 0.255 nan 8.230 nan 0.000 0.436 111 K N -0.683 119.717 120.400 -0.000 0.000 2.103 111 K HA -0.149 4.172 4.320 0.002 0.000 0.207 111 K C 1.948 178.555 176.600 0.013 0.000 1.048 111 K CA 1.638 57.933 56.287 0.014 0.000 0.930 111 K CB -0.172 32.350 32.500 0.036 0.000 0.716 111 K HN 0.415 nan 8.250 nan 0.000 0.444 112 L N 0.186 121.395 121.223 -0.024 0.000 2.492 112 L HA -0.043 4.298 4.340 0.002 0.000 0.223 112 L C 1.969 178.783 176.870 -0.092 0.000 1.132 112 L CA -0.063 54.775 54.840 -0.003 0.000 0.850 112 L CB 0.238 42.278 42.059 -0.033 0.000 0.966 112 L HN 0.036 nan 8.230 nan 0.000 0.454 113 V N 0.576 120.354 119.914 -0.226 0.000 2.379 113 V HA -0.179 3.942 4.120 0.002 0.000 0.243 113 V C 2.145 178.196 176.094 -0.072 0.000 1.035 113 V CA 1.616 63.772 62.300 -0.241 0.000 1.035 113 V CB 0.162 31.780 31.823 -0.342 0.000 0.673 113 V HN 0.459 nan 8.190 nan 0.000 0.457 114 I N -1.279 119.279 120.570 -0.021 0.000 2.928 114 I HA 0.001 4.173 4.170 0.002 0.000 0.266 114 I C 2.091 178.206 176.117 -0.003 0.000 1.234 114 I CA 1.480 62.781 61.300 0.001 0.000 1.483 114 I CB -0.713 37.296 38.000 0.015 0.000 1.097 114 I HN 0.118 nan 8.210 nan 0.000 0.455 115 K N 0.522 120.932 120.400 0.017 0.000 2.044 115 K HA -0.086 4.236 4.320 0.002 0.000 0.204 115 K C 1.622 178.149 176.600 -0.121 0.000 1.049 115 K CA 1.363 57.628 56.287 -0.037 0.000 0.945 115 K CB -0.227 32.282 32.500 0.015 0.000 0.724 115 K HN 0.356 nan 8.250 nan 0.000 0.440 116 Y N 1.033 121.300 120.300 -0.056 0.000 2.490 116 Y HA 0.182 4.734 4.550 0.002 0.000 0.281 116 Y C -0.193 175.672 175.900 -0.059 0.000 1.174 116 Y CA 0.240 58.309 58.100 -0.052 0.000 1.295 116 Y CB 0.305 38.731 38.460 -0.057 0.000 1.062 116 Y HN -0.019 nan 8.280 nan 0.000 0.522 117 K N 0.288 120.714 120.400 0.043 0.000 3.451 117 K HA -0.183 4.138 4.320 0.002 0.000 0.273 117 K C -0.215 176.379 176.600 -0.011 0.000 0.944 117 K CA 0.305 56.592 56.287 -0.000 0.000 0.734 117 K CB -1.289 31.205 32.500 -0.010 0.000 1.437 117 K HN 0.294 nan 8.250 nan 0.000 0.454 118 A N 1.791 124.585 122.820 -0.043 0.000 2.312 118 A HA 0.703 5.024 4.320 0.002 0.000 0.328 118 A C -0.059 177.436 177.584 -0.148 0.000 1.158 118 A CA -0.598 51.390 52.037 -0.082 0.000 0.821 118 A CB 0.823 19.760 19.000 -0.105 0.000 1.170 118 A HN 0.421 nan 8.150 nan 0.000 0.490 119 R N 1.123 121.551 120.500 -0.120 0.000 2.673 119 R HA 0.584 4.926 4.340 0.002 0.000 0.281 119 R C 0.715 176.953 176.300 -0.103 0.000 0.991 119 R CA -0.223 55.798 56.100 -0.132 0.000 0.896 119 R CB 2.035 32.290 30.300 -0.075 0.000 1.201 119 R HN 0.811 nan 8.270 nan 0.000 0.457 120 A N 1.390 124.145 122.820 -0.107 0.000 2.240 120 A HA -0.149 4.172 4.320 0.002 0.000 0.199 120 A C 0.810 178.382 177.584 -0.019 0.000 1.172 120 A CA 2.397 54.403 52.037 -0.052 0.000 0.807 120 A CB -0.438 18.551 19.000 -0.019 0.000 0.830 120 A HN 0.725 nan 8.150 nan 0.000 0.527 121 S N -3.499 112.202 115.700 0.001 0.000 6.547 121 S HA 0.108 4.580 4.470 0.002 0.000 0.076 121 S C 0.130 174.746 174.600 0.026 0.000 1.283 121 S CA 0.378 58.584 58.200 0.011 0.000 1.275 121 S CB -0.171 63.037 63.200 0.014 0.000 1.550 121 S HN 0.684 nan 8.310 nan 0.000 0.510 122 K N 1.976 122.402 120.400 0.045 0.000 2.690 122 K HA 0.426 4.748 4.320 0.002 0.000 0.243 122 K C -2.860 173.803 176.600 0.104 0.000 0.982 122 K CA -1.909 54.418 56.287 0.067 0.000 0.955 122 K CB 1.608 34.152 32.500 0.074 0.000 1.185 122 K HN -0.113 nan 8.250 nan 0.000 0.467 123 P HA -0.139 nan 4.420 nan 0.000 0.223 123 P C -0.566 176.878 177.300 0.241 0.000 1.140 123 P CA 0.577 63.758 63.100 0.134 0.000 0.783 123 P CB -0.158 31.606 31.700 0.106 0.000 0.759 124 F N -0.960 119.011 119.950 0.035 0.000 2.204 124 F HA -0.149 4.379 4.527 0.002 0.000 0.406 124 F C -1.036 174.766 175.800 0.002 0.000 1.162 124 F CA -0.320 57.690 58.000 0.017 0.000 1.346 124 F CB -0.993 38.016 39.000 0.015 0.000 2.046 124 F HN -0.225 nan 8.300 nan 0.000 0.756 125 L N 8.299 129.326 121.223 -0.326 0.000 2.457 125 L HA 0.374 4.715 4.340 0.002 0.000 0.252 125 L C -1.933 174.686 176.870 -0.418 0.000 1.132 125 L CA -1.477 53.167 54.840 -0.326 0.000 0.938 125 L CB 0.568 42.551 42.059 -0.125 0.000 1.246 125 L HN 0.270 nan 8.230 nan 0.000 0.476 126 P HA 0.131 nan 4.420 nan 0.000 0.267 126 P C 0.450 177.637 177.300 -0.189 0.000 1.205 126 P CA -0.143 62.714 63.100 -0.404 0.000 0.765 126 P CB 1.681 33.071 31.700 -0.516 0.000 0.828 127 K N 0.803 121.149 120.400 -0.090 0.000 2.228 127 K HA -0.034 4.288 4.320 0.002 0.000 0.202 127 K C 0.527 177.118 176.600 -0.015 0.000 1.051 127 K CA 0.921 57.180 56.287 -0.046 0.000 0.960 127 K CB 0.126 32.612 32.500 -0.025 0.000 0.743 127 K HN 0.478 nan 8.250 nan 0.000 0.458 128 D N -0.062 120.350 120.400 0.020 0.000 2.549 128 D HA 0.143 4.785 4.640 0.002 0.000 0.251 128 D C -0.396 175.982 176.300 0.130 0.000 1.153 128 D CA -0.258 53.773 54.000 0.052 0.000 0.861 128 D CB 1.219 42.048 40.800 0.048 0.000 1.207 128 D HN -0.206 nan 8.370 nan 0.000 0.543 129 K N 1.609 122.080 120.400 0.118 0.000 2.444 129 K HA 0.045 4.367 4.320 0.002 0.000 0.193 129 K C 1.293 178.039 176.600 0.243 0.000 1.024 129 K CA 0.119 56.541 56.287 0.225 0.000 1.077 129 K CB 0.425 32.978 32.500 0.090 0.000 0.833 129 K HN 0.398 nan 8.250 nan 0.000 0.517 130 T N 1.957 116.590 114.554 0.132 0.000 2.665 130 T HA -0.176 4.176 4.350 0.002 0.000 0.268 130 T C 1.331 176.056 174.700 0.042 0.000 1.035 130 T CA 1.749 63.893 62.100 0.074 0.000 1.151 130 T CB -0.128 68.763 68.868 0.038 0.000 0.862 130 T HN 0.355 nan 8.240 nan 0.000 0.438 131 E N 0.467 120.643 120.200 -0.041 0.000 2.204 131 E HA -0.091 4.261 4.350 0.002 0.000 0.195 131 E C 1.646 178.108 176.600 -0.230 0.000 0.990 131 E CA 1.073 57.358 56.400 -0.192 0.000 0.821 131 E CB -0.480 28.997 29.700 -0.371 0.000 0.750 131 E HN 0.681 nan 8.360 nan 0.000 0.477 132 Y N -0.176 120.155 120.300 0.052 0.000 2.475 132 Y HA 0.113 4.665 4.550 0.002 0.000 0.289 132 Y C 0.633 176.567 175.900 0.056 0.000 1.121 132 Y CA -0.013 58.125 58.100 0.064 0.000 1.257 132 Y CB 0.387 38.894 38.460 0.079 0.000 1.026 132 Y HN -0.181 nan 8.280 nan 0.000 0.555 133 V N 1.365 121.390 119.914 0.184 0.000 2.427 133 V HA 0.227 4.349 4.120 0.002 0.000 0.286 133 V C -0.800 175.352 176.094 0.098 0.000 1.034 133 V CA -0.743 61.635 62.300 0.131 0.000 0.893 133 V CB 1.545 33.436 31.823 0.114 0.000 0.982 133 V HN 0.025 nan 8.190 nan 0.000 0.452 134 D N 3.401 123.864 120.400 0.106 0.000 2.549 134 D HA 0.384 5.026 4.640 0.002 0.000 0.251 134 D C 0.015 176.381 176.300 0.111 0.000 1.153 134 D CA -0.367 53.698 54.000 0.109 0.000 0.861 134 D CB 1.842 42.726 40.800 0.141 0.000 1.207 134 D HN 0.648 nan 8.370 nan 0.000 0.543 135 E N 2.376 122.633 120.200 0.095 0.000 2.876 135 E HA 0.156 4.508 4.350 0.002 0.000 0.208 135 E C 1.169 177.826 176.600 0.095 0.000 0.981 135 E CA -0.093 56.361 56.400 0.090 0.000 1.174 135 E CB 0.867 30.611 29.700 0.073 0.000 1.047 135 E HN 0.301 nan 8.360 nan 0.000 0.477 136 R N 0.601 121.164 120.500 0.106 0.000 2.148 136 R HA 0.021 4.362 4.340 0.002 0.000 0.227 136 R C 1.381 177.758 176.300 0.129 0.000 1.103 136 R CA 0.433 56.595 56.100 0.104 0.000 0.983 136 R CB 0.056 30.413 30.300 0.095 0.000 0.874 136 R HN -0.099 nan 8.270 nan 0.000 0.451 137 S N 0.573 116.365 115.700 0.153 0.000 2.580 137 S HA 0.071 4.542 4.470 0.002 0.000 0.274 137 S C 0.784 175.479 174.600 0.159 0.000 1.329 137 S CA -0.402 57.899 58.200 0.167 0.000 1.036 137 S CB 1.120 64.417 63.200 0.162 0.000 0.919 137 S HN 0.108 nan 8.310 nan 0.000 0.515 138 K N 2.172 122.700 120.400 0.214 0.000 2.432 138 K HA 0.083 4.404 4.320 0.002 0.000 0.196 138 K C 1.262 177.980 176.600 0.197 0.000 1.038 138 K CA 0.695 57.123 56.287 0.235 0.000 0.986 138 K CB 0.114 32.802 32.500 0.313 0.000 0.782 138 K HN 0.456 nan 8.250 nan 0.000 0.485 139 S N -0.313 115.464 115.700 0.127 0.000 2.741 139 S HA 0.195 4.666 4.470 0.002 0.000 0.245 139 S C -0.181 174.398 174.600 -0.035 0.000 1.083 139 S CA -0.160 58.063 58.200 0.039 0.000 0.873 139 S CB 0.533 63.742 63.200 0.015 0.000 0.814 139 S HN -0.060 nan 8.310 nan 0.000 0.476 140 L N 2.309 123.484 121.223 -0.080 0.000 2.342 140 L HA 0.629 4.971 4.340 0.002 0.000 0.271 140 L C 0.014 176.831 176.870 -0.088 0.000 1.008 140 L CA -0.164 54.574 54.840 -0.171 0.000 0.818 140 L CB 1.754 43.534 42.059 -0.465 0.000 1.296 140 L HN 0.173 nan 8.230 nan 0.000 0.427 141 T N -0.831 113.684 114.554 -0.065 0.000 2.900 141 T HA 0.869 5.220 4.350 0.002 0.000 0.295 141 T C -0.779 173.924 174.700 0.005 0.000 1.044 141 T CA -0.758 61.345 62.100 0.005 0.000 0.995 141 T CB 1.608 70.495 68.868 0.032 0.000 1.072 141 T HN 0.223 nan 8.240 nan 0.000 0.473 142 V N 1.948 121.900 119.914 0.062 0.000 2.628 142 V HA 0.697 4.818 4.120 0.002 0.000 0.306 142 V C -0.863 175.284 176.094 0.088 0.000 1.045 142 V CA -0.681 61.667 62.300 0.081 0.000 0.905 142 V CB 1.781 33.691 31.823 0.146 0.000 0.997 142 V HN 1.073 nan 8.190 nan 0.000 0.436 143 D N 2.554 123.000 120.400 0.077 0.000 2.358 143 D HA 0.330 4.972 4.640 0.002 0.000 0.253 143 D C 0.695 177.047 176.300 0.087 0.000 1.288 143 D CA -0.542 53.508 54.000 0.084 0.000 0.950 143 D CB 1.253 42.079 40.800 0.043 0.000 1.197 143 D HN 0.424 nan 8.370 nan 0.000 0.550 144 R N 0.875 121.472 120.500 0.162 0.000 2.323 144 R HA 0.020 4.361 4.340 0.002 0.000 0.198 144 R C 1.594 177.965 176.300 0.118 0.000 0.988 144 R CA 0.905 57.109 56.100 0.173 0.000 1.041 144 R CB 0.087 30.549 30.300 0.269 0.000 0.926 144 R HN 0.416 nan 8.270 nan 0.000 0.476 145 T N -1.812 112.743 114.554 0.002 0.000 3.085 145 T HA 0.037 4.388 4.350 0.002 0.000 0.263 145 T C 1.463 176.057 174.700 -0.177 0.000 1.127 145 T CA 0.477 62.528 62.100 -0.081 0.000 1.103 145 T CB 0.180 68.947 68.868 -0.168 0.000 0.921 145 T HN -0.043 nan 8.240 nan 0.000 0.510 146 K N 0.162 120.460 120.400 -0.171 0.000 2.353 146 K HA 0.279 4.601 4.320 0.002 0.000 0.195 146 K C 0.726 177.314 176.600 -0.021 0.000 1.031 146 K CA -0.226 55.910 56.287 -0.251 0.000 1.079 146 K CB -0.458 31.990 32.500 -0.087 0.000 0.857 146 K HN 0.415 nan 8.250 nan 0.000 0.535 147 C N 2.230 121.525 119.300 -0.009 0.000 2.576 147 C HA 0.247 4.708 4.460 0.002 0.000 0.401 147 C C 1.806 176.783 174.990 -0.022 0.000 1.314 147 C CA -0.533 58.488 59.018 0.005 0.000 1.855 147 C CB -0.972 26.790 27.740 0.036 0.000 2.537 147 C HN 0.398 nan 8.230 nan 0.000 0.578 148 L N 5.685 126.865 121.223 -0.070 0.000 2.567 148 L HA 0.184 4.526 4.340 0.002 0.000 0.225 148 L C 1.263 178.109 176.870 -0.039 0.000 1.119 148 L CA 0.118 54.880 54.840 -0.130 0.000 0.871 148 L CB -0.346 41.556 42.059 -0.262 0.000 1.036 148 L HN 0.785 nan 8.230 nan 0.000 0.459 149 L N 0.287 121.526 121.223 0.028 0.000 3.660 149 L HA -0.276 4.065 4.340 0.002 0.000 0.440 149 L C 1.501 178.463 176.870 0.152 0.000 1.262 149 L CA 0.115 55.033 54.840 0.130 0.000 0.837 149 L CB -1.676 40.465 42.059 0.137 0.000 1.689 149 L HN 0.625 nan 8.230 nan 0.000 0.890 150 C N -3.121 116.236 119.300 0.094 0.000 2.594 150 C HA 0.500 4.961 4.460 0.002 0.000 0.265 150 C C 2.071 177.151 174.990 0.150 0.000 1.351 150 C CA 0.341 59.413 59.018 0.090 0.000 1.744 150 C CB -0.403 27.354 27.740 0.029 0.000 1.890 150 C HN 1.200 nan 8.230 nan 0.000 0.551 151 G N 1.062 109.981 108.800 0.200 0.000 2.168 151 G HA2 -0.321 3.640 3.960 0.002 0.000 0.263 151 G HA3 -0.321 3.640 3.960 0.002 0.000 0.263 151 G C 1.054 175.975 174.900 0.036 0.000 0.977 151 G CA 0.715 45.935 45.100 0.201 0.000 0.659 151 G HN 0.632 nan 8.290 nan 0.000 0.533 152 R N -0.344 120.159 120.500 0.004 0.000 2.115 152 R HA -0.014 4.328 4.340 0.002 0.000 0.230 152 R C 3.025 179.290 176.300 -0.057 0.000 1.111 152 R CA 1.976 58.059 56.100 -0.027 0.000 0.976 152 R CB -0.629 29.658 30.300 -0.021 0.000 0.870 152 R HN 0.882 nan 8.270 nan 0.000 0.445 153 C N -1.419 117.837 119.300 -0.073 0.000 2.450 153 C HA 0.098 4.559 4.460 0.002 0.000 0.279 153 C C 2.407 177.335 174.990 -0.103 0.000 1.335 153 C CA -0.264 58.705 59.018 -0.083 0.000 1.749 153 C CB -0.842 26.851 27.740 -0.078 0.000 1.963 153 C HN 0.106 nan 8.230 nan 0.000 0.501 154 V N 2.466 122.290 119.914 -0.151 0.000 2.307 154 V HA -0.185 3.936 4.120 0.002 0.000 0.245 154 V C 2.480 178.530 176.094 -0.073 0.000 1.045 154 V CA 2.649 64.864 62.300 -0.142 0.000 1.024 154 V CB -1.035 30.609 31.823 -0.298 0.000 0.651 154 V HN 0.587 nan 8.190 nan 0.000 0.449 155 N N 0.348 119.021 118.700 -0.045 0.000 2.188 155 N HA -0.080 4.661 4.740 0.002 0.000 0.184 155 N C 1.900 177.347 175.510 -0.106 0.000 1.018 155 N CA 1.196 54.219 53.050 -0.044 0.000 0.858 155 N CB -0.337 38.135 38.487 -0.024 0.000 0.989 155 N HN 0.458 nan 8.380 nan 0.000 0.426 156 A N 0.255 123.012 122.820 -0.105 0.000 1.902 156 A HA -0.187 4.135 4.320 0.002 0.000 0.217 156 A C 2.447 179.954 177.584 -0.128 0.000 1.181 156 A CA 1.171 53.139 52.037 -0.115 0.000 0.623 156 A CB -1.198 17.747 19.000 -0.091 0.000 0.818 156 A HN 0.554 nan 8.150 nan 0.000 0.443 157 C N -0.640 118.581 119.300 -0.131 0.000 2.440 157 C HA 0.069 4.530 4.460 0.002 0.000 0.278 157 C C 2.903 177.728 174.990 -0.275 0.000 1.295 157 C CA 1.106 60.038 59.018 -0.142 0.000 1.738 157 C CB -1.543 26.138 27.740 -0.098 0.000 1.987 157 C HN 0.603 nan 8.230 nan 0.000 0.492 158 G N 0.583 109.114 108.800 -0.448 0.000 2.402 158 G HA2 -0.107 3.854 3.960 0.002 0.000 0.216 158 G HA3 -0.107 3.854 3.960 0.002 0.000 0.216 158 G C 1.767 176.432 174.900 -0.393 0.000 1.162 158 G CA 0.639 45.234 45.100 -0.841 0.000 0.777 158 G HN 0.527 nan 8.290 nan 0.000 0.539 159 K N 0.967 121.234 120.400 -0.222 0.000 1.984 159 K HA -0.007 4.314 4.320 0.002 0.000 0.209 159 K C 2.187 178.710 176.600 -0.130 0.000 1.046 159 K CA 0.850 57.048 56.287 -0.148 0.000 0.934 159 K CB -0.776 31.631 32.500 -0.156 0.000 0.717 159 K HN 0.205 nan 8.250 nan 0.000 0.438 160 N N 0.489 119.108 118.700 -0.136 0.000 2.188 160 N HA -0.105 4.637 4.740 0.002 0.000 0.184 160 N C 1.763 177.357 175.510 0.140 0.000 1.018 160 N CA 2.035 55.062 53.050 -0.038 0.000 0.858 160 N CB 0.084 38.551 38.487 -0.033 0.000 0.989 160 N HN 0.477 nan 8.380 nan 0.000 0.426 161 T N -3.222 111.357 114.554 0.042 0.000 2.964 161 T HA 0.151 4.503 4.350 0.002 0.000 0.249 161 T C 0.406 175.211 174.700 0.176 0.000 1.000 161 T CA -0.053 62.102 62.100 0.092 0.000 0.992 161 T CB 0.659 69.567 68.868 0.066 0.000 1.087 161 T HN -0.090 nan 8.240 nan 0.000 0.489 162 E N 1.157 121.358 120.200 0.001 0.000 3.170 162 E HA -0.220 4.131 4.350 0.002 0.000 0.284 162 E C 1.138 177.734 176.600 -0.007 0.000 0.967 162 E CA 1.404 57.764 56.400 -0.066 0.000 0.919 162 E CB -2.349 27.391 29.700 0.067 0.000 1.469 162 E HN 0.900 nan 8.360 nan 0.000 0.444 163 T N -3.971 110.626 114.554 0.071 0.000 3.043 163 T HA -0.069 4.282 4.350 0.002 0.000 0.263 163 T C 1.065 175.923 174.700 0.264 0.000 1.094 163 T CA 0.747 62.962 62.100 0.192 0.000 1.127 163 T CB -0.353 68.695 68.868 0.300 0.000 0.905 163 T HN 0.260 nan 8.240 nan 0.000 0.490 164 Y N 0.586 120.925 120.300 0.065 0.000 3.396 164 Y HA -0.266 4.285 4.550 0.002 0.000 0.214 164 Y C 1.673 177.608 175.900 0.059 0.000 1.203 164 Y CA -0.107 58.021 58.100 0.046 0.000 1.401 164 Y CB -2.076 36.397 38.460 0.023 0.000 1.409 164 Y HN 0.471 nan 8.280 nan 0.000 0.594 165 A N -0.647 122.273 122.820 0.166 0.000 2.066 165 A HA 0.036 4.357 4.320 0.002 0.000 0.218 165 A C 1.241 178.904 177.584 0.133 0.000 1.157 165 A CA 0.965 53.091 52.037 0.149 0.000 0.670 165 A CB 0.007 19.111 19.000 0.174 0.000 0.804 165 A HN 0.365 nan 8.150 nan 0.000 0.453 166 M N 1.178 120.853 119.600 0.126 0.000 2.063 166 M HA 0.388 4.870 4.480 0.002 0.000 0.348 166 M C -0.724 175.588 176.300 0.020 0.000 1.180 166 M CA -0.017 55.347 55.300 0.107 0.000 1.059 166 M CB 0.324 32.967 32.600 0.073 0.000 1.544 166 M HN 0.133 nan 8.290 nan 0.000 0.447 167 K N 3.449 123.843 120.400 -0.009 0.000 2.281 167 K HA 0.546 4.867 4.320 0.002 0.000 0.242 167 K C -1.274 175.282 176.600 -0.073 0.000 0.971 167 K CA -0.685 55.599 56.287 -0.005 0.000 0.834 167 K CB 1.663 34.187 32.500 0.040 0.000 1.181 167 K HN 0.398 nan 8.250 nan 0.000 0.435 168 F N 1.960 121.938 119.950 0.047 0.000 2.420 168 F HA 0.317 4.845 4.527 0.002 0.000 0.352 168 F C 0.037 175.846 175.800 0.015 0.000 1.108 168 F CA -0.315 57.704 58.000 0.032 0.000 1.162 168 F CB 0.455 39.472 39.000 0.028 0.000 1.118 168 F HN 0.100 nan 8.300 nan 0.000 0.510 169 L N 3.279 124.626 121.223 0.207 0.000 2.323 169 L HA 0.445 4.786 4.340 0.002 0.000 0.265 169 L C -0.173 176.750 176.870 0.089 0.000 1.012 169 L CA -0.901 54.002 54.840 0.105 0.000 0.820 169 L CB 1.781 43.868 42.059 0.048 0.000 1.334 169 L HN 0.480 nan 8.230 nan 0.000 0.427 170 N N 2.018 120.747 118.700 0.048 0.000 2.546 170 N HA 0.156 4.897 4.740 0.002 0.000 0.238 170 N C -1.231 174.290 175.510 0.017 0.000 0.984 170 N CA -0.325 52.743 53.050 0.030 0.000 0.935 170 N CB 1.079 39.576 38.487 0.017 0.000 1.122 170 N HN 0.522 nan 8.380 nan 0.000 0.510 171 K N 4.196 124.607 120.400 0.018 0.000 2.316 171 K HA 0.172 4.493 4.320 0.002 0.000 0.267 171 K C 0.157 176.757 176.600 0.001 0.000 1.025 171 K CA -0.265 56.024 56.287 0.003 0.000 0.896 171 K CB 0.380 32.879 32.500 -0.001 0.000 1.124 171 K HN 0.585 nan 8.250 nan 0.000 0.451 172 N N 2.620 121.318 118.700 -0.003 0.000 2.869 172 N HA -0.269 4.473 4.740 0.002 0.000 0.185 172 N C 0.930 176.441 175.510 0.001 0.000 0.446 172 N CA 2.322 55.370 53.050 -0.003 0.000 1.773 172 N CB -1.393 37.092 38.487 -0.005 0.000 1.411 172 N HN 0.681 nan 8.380 nan 0.000 0.389 173 G N 0.768 109.571 108.800 0.005 0.000 2.781 173 G HA2 0.094 4.055 3.960 0.002 0.000 0.208 173 G HA3 0.094 4.055 3.960 0.002 0.000 0.208 173 G C 0.277 175.182 174.900 0.009 0.000 1.099 173 G CA 0.060 45.163 45.100 0.006 0.000 0.776 173 G HN 0.179 nan 8.290 nan 0.000 0.532 174 K N 1.258 121.667 120.400 0.016 0.000 2.258 174 K HA 0.343 4.664 4.320 0.002 0.000 0.264 174 K C -0.477 176.144 176.600 0.035 0.000 1.007 174 K CA 0.118 56.420 56.287 0.026 0.000 0.941 174 K CB 0.940 33.462 32.500 0.036 0.000 0.966 174 K HN -0.076 nan 8.250 nan 0.000 0.480 175 T N 3.140 117.722 114.554 0.046 0.000 2.749 175 T HA 0.496 4.847 4.350 0.002 0.000 0.287 175 T C 0.391 175.165 174.700 0.122 0.000 0.970 175 T CA -0.597 61.552 62.100 0.082 0.000 0.980 175 T CB 0.097 68.996 68.868 0.052 0.000 0.924 175 T HN 0.502 nan 8.240 nan 0.000 0.456 176 I N 1.695 122.348 120.570 0.138 0.000 3.108 176 I HA 0.743 4.915 4.170 0.002 0.000 0.312 176 I C -0.635 175.563 176.117 0.136 0.000 1.095 176 I CA -1.562 59.816 61.300 0.129 0.000 1.000 176 I CB 1.766 39.817 38.000 0.084 0.000 1.229 176 I HN 0.375 nan 8.210 nan 0.000 0.454 177 I N 0.394 121.009 120.570 0.074 0.000 2.707 177 I HA 1.026 5.197 4.170 0.002 0.000 0.309 177 I C 0.022 176.162 176.117 0.038 0.000 1.001 177 I CA -0.487 60.808 61.300 -0.008 0.000 1.129 177 I CB 0.761 38.688 38.000 -0.121 0.000 1.308 177 I HN 1.007 nan 8.210 nan 0.000 0.466 178 G N 1.986 110.796 108.800 0.017 0.000 2.335 178 G HA2 0.618 4.579 3.960 0.002 0.000 0.291 178 G HA3 0.618 4.579 3.960 0.002 0.000 0.291 178 G C -1.513 173.236 174.900 -0.252 0.000 1.261 178 G CA -0.144 44.941 45.100 -0.025 0.000 0.871 178 G HN 1.061 nan 8.290 nan 0.000 0.491 179 A N -0.699 121.702 122.820 -0.698 0.000 2.240 179 A HA 0.711 5.033 4.320 0.002 0.000 0.292 179 A C 0.482 177.883 177.584 -0.305 0.000 1.121 179 A CA -0.229 51.397 52.037 -0.685 0.000 0.851 179 A CB 0.353 18.699 19.000 -1.091 0.000 1.167 179 A HN 0.562 nan 8.150 nan 0.000 0.503 180 E N 1.075 121.150 120.200 -0.208 0.000 2.585 180 E HA -0.024 4.327 4.350 0.002 0.000 0.252 180 E C -0.580 175.951 176.600 -0.116 0.000 0.981 180 E CA 0.746 57.078 56.400 -0.113 0.000 0.943 180 E CB -0.106 29.546 29.700 -0.080 0.000 0.923 180 E HN 0.528 nan 8.360 nan 0.000 0.486 181 D N 3.756 124.107 120.400 -0.081 0.000 2.837 181 D HA -0.251 4.390 4.640 0.002 0.000 0.230 181 D C 0.305 176.558 176.300 -0.079 0.000 1.152 181 D CA 1.275 55.236 54.000 -0.066 0.000 0.736 181 D CB -1.172 39.595 40.800 -0.055 0.000 1.084 181 D HN 0.839 nan 8.370 nan 0.000 0.429 182 E N -1.212 118.925 120.200 -0.106 0.000 2.494 182 E HA -0.315 4.036 4.350 0.002 0.000 0.249 182 E C -0.116 176.407 176.600 -0.129 0.000 1.184 182 E CA 1.129 57.458 56.400 -0.118 0.000 0.727 182 E CB -0.403 29.257 29.700 -0.065 0.000 1.281 182 E HN 0.479 nan 8.360 nan 0.000 0.405 183 K N -0.244 120.059 120.400 -0.162 0.000 2.118 183 K HA 0.234 4.555 4.320 0.002 0.000 0.240 183 K C 0.342 176.832 176.600 -0.183 0.000 1.035 183 K CA -0.127 56.079 56.287 -0.135 0.000 0.899 183 K CB 0.764 33.194 32.500 -0.116 0.000 1.085 183 K HN 0.247 nan 8.250 nan 0.000 0.498 184 C N 1.789 121.042 119.300 -0.078 0.000 2.648 184 C HA 0.098 4.560 4.460 0.002 0.000 0.419 184 C C 1.617 176.593 174.990 -0.024 0.000 1.352 184 C CA -0.434 58.585 59.018 0.002 0.000 1.816 184 C CB -1.341 26.439 27.740 0.066 0.000 2.598 184 C HN 0.747 nan 8.230 nan 0.000 0.598 185 F N 2.321 122.267 119.950 -0.007 0.000 2.192 185 F HA -0.125 4.403 4.527 0.002 0.000 0.301 185 F C 1.947 177.707 175.800 -0.067 0.000 1.079 185 F CA 2.182 60.163 58.000 -0.031 0.000 1.303 185 F CB -0.295 38.686 39.000 -0.032 0.000 1.024 185 F HN 0.613 nan 8.300 nan 0.000 0.494 186 D N -0.379 120.096 120.400 0.125 0.000 2.178 186 D HA -0.128 4.513 4.640 0.002 0.000 0.202 186 D C 1.424 177.721 176.300 -0.005 0.000 0.974 186 D CA 1.201 55.200 54.000 -0.001 0.000 0.841 186 D CB -0.431 40.444 40.800 0.126 0.000 0.953 186 D HN 0.280 nan 8.370 nan 0.000 0.478 187 D N -0.090 120.320 120.400 0.016 0.000 2.328 187 D HA 0.007 4.648 4.640 0.002 0.000 0.226 187 D C 0.962 177.237 176.300 -0.040 0.000 1.066 187 D CA 0.352 54.349 54.000 -0.004 0.000 0.861 187 D CB 0.189 40.990 40.800 0.001 0.000 0.912 187 D HN 0.284 nan 8.370 nan 0.000 0.521 188 T N -2.677 111.846 114.554 -0.051 0.000 2.905 188 T HA 0.240 4.591 4.350 0.002 0.000 0.283 188 T C 0.986 175.647 174.700 -0.064 0.000 1.031 188 T CA -0.724 61.338 62.100 -0.065 0.000 1.002 188 T CB 1.287 70.108 68.868 -0.078 0.000 1.200 188 T HN -0.356 nan 8.240 nan 0.000 0.560 189 N N -0.245 118.418 118.700 -0.062 0.000 2.609 189 N HA 0.007 4.748 4.740 0.002 0.000 0.190 189 N C 0.857 176.417 175.510 0.082 0.000 1.157 189 N CA 0.009 53.016 53.050 -0.071 0.000 0.918 189 N CB -1.147 37.270 38.487 -0.117 0.000 0.978 189 N HN 0.686 nan 8.380 nan 0.000 0.448 190 C N 1.053 120.402 119.300 0.082 0.000 2.597 190 C HA -0.025 4.436 4.460 0.002 0.000 0.412 190 C C 1.950 176.958 174.990 0.030 0.000 1.348 190 C CA -0.307 58.779 59.018 0.113 0.000 1.769 190 C CB -0.575 27.284 27.740 0.199 0.000 2.641 190 C HN 0.393 nan 8.230 nan 0.000 0.612 191 L N 5.762 127.008 121.223 0.037 0.000 2.567 191 L HA 0.159 4.500 4.340 0.002 0.000 0.225 191 L C 1.464 178.287 176.870 -0.079 0.000 1.119 191 L CA 0.137 54.966 54.840 -0.018 0.000 0.871 191 L CB -0.465 41.611 42.059 0.029 0.000 1.036 191 L HN 0.859 nan 8.230 nan 0.000 0.459 192 L N -0.835 120.338 121.223 -0.082 0.000 4.179 192 L HA -0.317 4.024 4.340 0.002 0.000 0.418 192 L C 1.983 178.804 176.870 -0.082 0.000 1.168 192 L CA 0.323 55.096 54.840 -0.112 0.000 0.972 192 L CB -2.500 39.457 42.059 -0.171 0.000 2.005 192 L HN 0.619 nan 8.230 nan 0.000 0.935 193 C N -1.949 117.316 119.300 -0.059 0.000 2.432 193 C HA 0.358 4.819 4.460 0.002 0.000 0.282 193 C C 2.180 177.135 174.990 -0.058 0.000 1.388 193 C CA 0.504 59.496 59.018 -0.043 0.000 1.777 193 C CB -0.788 26.939 27.740 -0.022 0.000 1.882 193 C HN 1.250 nan 8.230 nan 0.000 0.520 194 G N -0.200 108.550 108.800 -0.083 0.000 2.159 194 G HA2 -0.271 3.690 3.960 0.002 0.000 0.256 194 G HA3 -0.271 3.690 3.960 0.002 0.000 0.256 194 G C 0.788 175.637 174.900 -0.085 0.000 0.977 194 G CA 0.611 45.652 45.100 -0.098 0.000 0.652 194 G HN 0.527 nan 8.290 nan 0.000 0.531 195 Q N -0.291 119.469 119.800 -0.066 0.000 2.291 195 Q HA -0.116 4.225 4.340 0.002 0.000 0.206 195 Q C 2.912 178.875 176.000 -0.062 0.000 0.976 195 Q CA 1.849 57.617 55.803 -0.059 0.000 0.875 195 Q CB -0.806 27.907 28.738 -0.042 0.000 0.927 195 Q HN 1.132 nan 8.270 nan 0.000 0.450 196 C N -1.632 117.626 119.300 -0.070 0.000 2.450 196 C HA 0.056 4.518 4.460 0.002 0.000 0.279 196 C C 2.544 177.507 174.990 -0.045 0.000 1.335 196 C CA -0.252 58.726 59.018 -0.065 0.000 1.749 196 C CB -1.282 26.409 27.740 -0.081 0.000 1.963 196 C HN 0.319 nan 8.230 nan 0.000 0.501 197 I N 1.331 121.871 120.570 -0.051 0.000 2.202 197 I HA -0.138 4.034 4.170 0.002 0.000 0.242 197 I C 2.717 178.879 176.117 0.076 0.000 1.091 197 I CA 1.402 62.702 61.300 0.001 0.000 1.368 197 I CB -0.446 37.533 38.000 -0.034 0.000 1.058 197 I HN 0.174 nan 8.210 nan 0.000 0.410 198 I N 1.238 121.790 120.570 -0.030 0.000 2.264 198 I HA -0.277 3.894 4.170 0.002 0.000 0.248 198 I C 2.656 178.818 176.117 0.075 0.000 1.111 198 I CA 1.739 63.002 61.300 -0.062 0.000 1.382 198 I CB -1.320 36.616 38.000 -0.107 0.000 1.060 198 I HN 0.213 nan 8.210 nan 0.000 0.418 199 A N -0.609 122.231 122.820 0.032 0.000 2.123 199 A HA -0.099 4.222 4.320 0.002 0.000 0.214 199 A C 1.496 179.101 177.584 0.035 0.000 1.152 199 A CA 0.006 52.055 52.037 0.020 0.000 0.728 199 A CB -0.605 18.378 19.000 -0.029 0.000 0.814 199 A HN 0.481 nan 8.150 nan 0.000 0.464 200 C N 2.043 121.377 119.300 0.058 0.000 2.629 200 C HA 0.345 4.806 4.460 0.002 0.000 0.410 200 C C -0.342 174.646 174.990 -0.002 0.000 1.339 200 C CA -1.074 57.960 59.018 0.026 0.000 1.810 200 C CB 0.458 28.214 27.740 0.027 0.000 2.549 200 C HN 0.474 nan 8.230 nan 0.000 0.589 201 P HA -0.008 nan 4.420 nan 0.000 0.231 201 P C 0.348 177.625 177.300 -0.038 0.000 1.168 201 P CA 1.195 64.278 63.100 -0.027 0.000 0.779 201 P CB -0.104 31.601 31.700 0.008 0.000 0.844 202 V N -4.042 115.854 119.914 -0.029 0.000 3.221 202 V HA 0.816 4.938 4.120 0.002 0.000 0.305 202 V C 1.011 177.105 176.094 0.000 0.000 1.263 202 V CA -0.477 61.833 62.300 0.017 0.000 1.048 202 V CB 0.504 32.367 31.823 0.066 0.000 1.203 202 V HN -0.190 nan 8.190 nan 0.000 0.476 203 A N -0.967 121.877 122.820 0.040 0.000 2.411 203 A HA 0.683 5.005 4.320 0.002 0.000 0.251 203 A C 1.786 179.382 177.584 0.020 0.000 1.317 203 A CA 0.685 52.734 52.037 0.021 0.000 0.904 203 A CB -0.972 18.042 19.000 0.024 0.000 0.993 203 A HN 1.485 nan 8.150 nan 0.000 0.504 204 A N -0.244 122.589 122.820 0.021 0.000 1.933 204 A HA 0.216 4.537 4.320 0.002 0.000 0.218 204 A C 0.856 178.451 177.584 0.019 0.000 1.175 204 A CA 0.834 52.882 52.037 0.019 0.000 0.628 204 A CB -0.158 18.853 19.000 0.017 0.000 0.814 204 A HN 0.473 nan 8.150 nan 0.000 0.444 205 L N 0.116 121.345 121.223 0.010 0.000 2.362 205 L HA 0.542 4.883 4.340 0.002 0.000 0.275 205 L C -0.682 176.189 176.870 0.002 0.000 0.998 205 L CA -0.391 54.444 54.840 -0.009 0.000 0.820 205 L CB 2.212 44.252 42.059 -0.031 0.000 1.270 205 L HN 0.097 nan 8.230 nan 0.000 0.415 206 S N 0.584 116.276 115.700 -0.014 0.000 2.651 206 S HA 0.371 4.842 4.470 0.002 0.000 0.279 206 S C -1.260 173.324 174.600 -0.026 0.000 1.148 206 S CA -0.924 57.276 58.200 0.000 0.000 0.837 206 S CB 2.149 65.358 63.200 0.016 0.000 1.138 206 S HN 0.612 nan 8.310 nan 0.000 0.478 207 E N 1.105 121.295 120.200 -0.017 0.000 2.373 207 E HA 0.195 4.547 4.350 0.002 0.000 0.263 207 E C -0.738 175.864 176.600 0.003 0.000 1.073 207 E CA -0.513 55.871 56.400 -0.027 0.000 0.894 207 E CB 0.462 30.142 29.700 -0.034 0.000 1.008 207 E HN 0.178 nan 8.360 nan 0.000 0.420 208 K N 1.801 122.210 120.400 0.015 0.000 2.378 208 K HA 0.038 4.359 4.320 0.002 0.000 0.288 208 K C -0.290 176.383 176.600 0.122 0.000 1.057 208 K CA -0.014 56.320 56.287 0.077 0.000 0.971 208 K CB 0.625 33.195 32.500 0.116 0.000 0.975 208 K HN 0.572 nan 8.250 nan 0.000 0.475 209 S N 3.363 119.141 115.700 0.131 0.000 2.537 209 S HA -0.023 4.449 4.470 0.002 0.000 0.286 209 S C 0.161 174.942 174.600 0.303 0.000 1.299 209 S CA 0.056 58.349 58.200 0.156 0.000 1.067 209 S CB 0.124 63.386 63.200 0.103 0.000 0.864 209 S HN 0.523 nan 8.310 nan 0.000 0.494 210 H N 4.617 123.725 119.070 0.063 0.000 2.567 210 H HA 0.345 4.902 4.556 0.002 0.000 0.267 210 H C 1.183 176.569 175.328 0.096 0.000 1.148 210 H CA -0.249 55.850 56.048 0.085 0.000 1.031 210 H CB 0.140 29.958 29.762 0.093 0.000 1.691 210 H HN 0.551 nan 8.280 nan 0.000 0.588 211 M N -0.254 119.450 119.600 0.174 0.000 2.117 211 M HA -0.107 4.375 4.480 0.002 0.000 0.262 211 M C 0.881 177.232 176.300 0.085 0.000 1.065 211 M CA 1.308 56.680 55.300 0.120 0.000 1.114 211 M CB -0.199 32.451 32.600 0.083 0.000 1.361 211 M HN 0.203 nan 8.290 nan 0.000 0.408 212 D N -0.090 120.349 120.400 0.065 0.000 2.224 212 D HA -0.054 4.587 4.640 0.002 0.000 0.205 212 D C 2.148 178.463 176.300 0.024 0.000 0.965 212 D CA 0.764 54.782 54.000 0.030 0.000 0.852 212 D CB -0.213 40.599 40.800 0.021 0.000 0.947 212 D HN 0.359 nan 8.370 nan 0.000 0.494 213 R N 0.370 120.909 120.500 0.065 0.000 2.073 213 R HA -0.053 4.288 4.340 0.002 0.000 0.234 213 R C 2.344 178.686 176.300 0.069 0.000 1.134 213 R CA 0.748 56.913 56.100 0.108 0.000 0.952 213 R CB -0.398 30.024 30.300 0.202 0.000 0.850 213 R HN 0.079 nan 8.270 nan 0.000 0.433 214 V N 1.519 121.516 119.914 0.139 0.000 2.358 214 V HA -0.233 3.889 4.120 0.002 0.000 0.246 214 V C 2.353 178.408 176.094 -0.064 0.000 1.047 214 V CA 1.578 63.947 62.300 0.116 0.000 1.035 214 V CB -0.446 31.517 31.823 0.234 0.000 0.658 214 V HN 0.272 nan 8.190 nan 0.000 0.452 215 K N 0.308 120.680 120.400 -0.046 0.000 2.009 215 K HA -0.212 4.110 4.320 0.002 0.000 0.210 215 K C 2.072 178.592 176.600 -0.133 0.000 1.049 215 K CA 1.864 58.100 56.287 -0.085 0.000 0.929 215 K CB -0.359 32.115 32.500 -0.043 0.000 0.714 215 K HN 0.441 nan 8.250 nan 0.000 0.440 216 N N 0.570 119.190 118.700 -0.134 0.000 2.223 216 N HA -0.131 4.610 4.740 0.002 0.000 0.185 216 N C 1.585 176.948 175.510 -0.245 0.000 1.016 216 N CA 1.147 54.105 53.050 -0.153 0.000 0.863 216 N CB -0.246 38.170 38.487 -0.117 0.000 0.983 216 N HN 0.211 nan 8.380 nan 0.000 0.429 217 A N 0.975 123.549 122.820 -0.410 0.000 1.929 217 A HA 0.030 4.352 4.320 0.002 0.000 0.216 217 A C 2.294 179.670 177.584 -0.347 0.000 1.176 217 A CA 0.671 52.347 52.037 -0.601 0.000 0.628 217 A CB -0.559 17.701 19.000 -1.234 0.000 0.816 217 A HN 0.189 nan 8.150 nan 0.000 0.444 218 L N -0.730 120.319 121.223 -0.290 0.000 2.217 218 L HA -0.132 4.209 4.340 0.002 0.000 0.211 218 L C 1.864 178.622 176.870 -0.186 0.000 1.107 218 L CA 1.301 55.989 54.840 -0.254 0.000 0.783 218 L CB -0.436 41.439 42.059 -0.307 0.000 0.919 218 L HN 0.483 nan 8.230 nan 0.000 0.442 219 N N -0.362 118.242 118.700 -0.159 0.000 2.392 219 N HA 0.116 4.858 4.740 0.002 0.000 0.177 219 N C 0.625 176.076 175.510 -0.099 0.000 1.066 219 N CA -0.041 52.940 53.050 -0.115 0.000 0.895 219 N CB 0.300 38.730 38.487 -0.095 0.000 0.988 219 N HN 0.159 nan 8.380 nan 0.000 0.457 220 A N 1.713 124.463 122.820 -0.117 0.000 2.451 220 A HA 0.193 4.515 4.320 0.002 0.000 0.266 220 A C -1.487 176.060 177.584 -0.061 0.000 1.119 220 A CA -1.074 50.910 52.037 -0.088 0.000 0.786 220 A CB 0.268 19.203 19.000 -0.108 0.000 1.061 220 A HN 0.046 nan 8.150 nan 0.000 0.503 221 P HA -0.164 nan 4.420 nan 0.000 0.218 221 P C 1.246 178.543 177.300 -0.005 0.000 1.149 221 P CA 1.432 64.517 63.100 -0.024 0.000 0.817 221 P CB 0.316 32.005 31.700 -0.018 0.000 0.785 222 E N -0.880 119.323 120.200 0.005 0.000 2.447 222 E HA -0.008 4.344 4.350 0.002 0.000 0.195 222 E C 0.191 176.827 176.600 0.060 0.000 1.028 222 E CA 0.628 57.046 56.400 0.030 0.000 0.876 222 E CB -0.291 29.425 29.700 0.027 0.000 0.885 222 E HN 0.070 nan 8.360 nan 0.000 0.500 223 K N 1.818 122.244 120.400 0.043 0.000 2.297 223 K HA 0.132 4.454 4.320 0.002 0.000 0.286 223 K C -0.314 176.349 176.600 0.105 0.000 1.053 223 K CA -0.350 55.985 56.287 0.081 0.000 0.940 223 K CB 0.629 33.131 32.500 0.003 0.000 1.019 223 K HN 0.190 nan 8.250 nan 0.000 0.475 224 H N 3.082 122.210 119.070 0.096 0.000 2.685 224 H HA 0.198 4.756 4.556 0.002 0.000 0.286 224 H C -0.931 174.494 175.328 0.162 0.000 1.102 224 H CA -0.505 55.610 56.048 0.112 0.000 1.254 224 H CB 0.507 30.355 29.762 0.144 0.000 1.397 224 H HN 0.101 nan 8.280 nan 0.000 0.473 225 V N 7.408 127.368 119.914 0.077 0.000 2.348 225 V HA 0.100 4.221 4.120 0.002 0.000 0.270 225 V C 0.465 176.700 176.094 0.235 0.000 1.037 225 V CA -0.643 61.799 62.300 0.236 0.000 0.872 225 V CB 0.821 32.768 31.823 0.207 0.000 1.002 225 V HN 0.538 nan 8.190 nan 0.000 0.464 226 I N 5.628 126.331 120.570 0.221 0.000 2.395 226 I HA 0.406 4.577 4.170 0.002 0.000 0.289 226 I C 0.101 176.249 176.117 0.051 0.000 1.023 226 I CA -0.155 61.190 61.300 0.073 0.000 1.350 226 I CB 1.356 39.423 38.000 0.112 0.000 1.409 226 I HN 0.349 nan 8.210 nan 0.000 0.507 227 V N 5.816 125.633 119.914 -0.161 0.000 2.680 227 V HA 0.905 5.026 4.120 0.002 0.000 0.309 227 V C -0.644 175.352 176.094 -0.165 0.000 1.052 227 V CA -0.381 61.716 62.300 -0.338 0.000 0.908 227 V CB 1.878 33.060 31.823 -1.068 0.000 1.001 227 V HN 0.941 nan 8.190 nan 0.000 0.431 228 A N 7.524 130.240 122.820 -0.174 0.000 2.429 228 A HA 0.789 5.111 4.320 0.002 0.000 0.289 228 A C -0.674 176.780 177.584 -0.216 0.000 1.043 228 A CA -0.655 51.251 52.037 -0.219 0.000 0.722 228 A CB 1.526 20.158 19.000 -0.613 0.000 1.243 228 A HN 1.281 nan 8.150 nan 0.000 0.415 229 M N 2.143 121.662 119.600 -0.134 0.000 2.367 229 M HA 0.823 5.305 4.480 0.002 0.000 0.339 229 M C 0.292 176.507 176.300 -0.143 0.000 1.177 229 M CA -0.370 54.860 55.300 -0.117 0.000 1.068 229 M CB 1.465 34.023 32.600 -0.072 0.000 1.602 229 M HN 0.867 nan 8.290 nan 0.000 0.457 230 A N 2.958 125.704 122.820 -0.125 0.000 2.386 230 A HA 0.450 4.771 4.320 0.002 0.000 0.246 230 A C -1.606 175.899 177.584 -0.131 0.000 1.089 230 A CA -1.360 50.604 52.037 -0.122 0.000 0.790 230 A CB -0.682 18.271 19.000 -0.079 0.000 1.042 230 A HN 0.820 nan 8.150 nan 0.000 0.497 231 P HA -0.145 nan 4.420 nan 0.000 0.216 231 P C 1.411 178.656 177.300 -0.091 0.000 1.154 231 P CA 2.065 65.078 63.100 -0.146 0.000 0.865 231 P CB -0.041 31.598 31.700 -0.102 0.000 0.789 232 S N -0.886 114.780 115.700 -0.057 0.000 2.453 232 S HA -0.037 4.435 4.470 0.002 0.000 0.231 232 S C 2.011 176.594 174.600 -0.029 0.000 1.005 232 S CA 0.547 58.726 58.200 -0.035 0.000 0.949 232 S CB -0.942 62.244 63.200 -0.023 0.000 0.774 232 S HN -0.034 nan 8.310 nan 0.000 0.510 233 V N 3.454 123.343 119.914 -0.042 0.000 2.343 233 V HA -0.220 3.901 4.120 0.002 0.000 0.247 233 V C 2.566 178.650 176.094 -0.017 0.000 1.051 233 V CA 1.975 64.255 62.300 -0.033 0.000 1.036 233 V CB -0.737 31.058 31.823 -0.047 0.000 0.654 233 V HN 0.590 nan 8.190 nan 0.000 0.451 234 R N 1.379 121.861 120.500 -0.029 0.000 2.285 234 R HA 0.031 4.372 4.340 0.002 0.000 0.213 234 R C 1.677 177.990 176.300 0.021 0.000 1.068 234 R CA 1.428 57.520 56.100 -0.013 0.000 1.004 234 R CB -0.383 29.890 30.300 -0.046 0.000 0.873 234 R HN 0.434 nan 8.270 nan 0.000 0.467 235 A N 0.791 123.624 122.820 0.021 0.000 2.308 235 A HA 0.130 4.451 4.320 0.002 0.000 0.217 235 A C 1.402 179.021 177.584 0.058 0.000 1.216 235 A CA 0.320 52.383 52.037 0.043 0.000 0.864 235 A CB 0.305 19.326 19.000 0.036 0.000 0.902 235 A HN 0.539 nan 8.150 nan 0.000 0.499 236 S N -2.124 113.602 115.700 0.043 0.000 2.560 236 S HA 0.151 4.622 4.470 0.002 0.000 0.281 236 S C 1.282 175.891 174.600 0.015 0.000 1.075 236 S CA 0.478 58.702 58.200 0.040 0.000 1.295 236 S CB -0.861 62.360 63.200 0.035 0.000 1.156 236 S HN 0.273 nan 8.310 nan 0.000 0.627 237 I N 2.779 123.358 120.570 0.015 0.000 2.676 237 I HA 0.117 4.288 4.170 0.002 0.000 0.259 237 I C 2.183 178.319 176.117 0.032 0.000 1.194 237 I CA 1.177 62.471 61.300 -0.009 0.000 1.473 237 I CB -0.399 37.577 38.000 -0.040 0.000 1.096 237 I HN 0.487 nan 8.210 nan 0.000 0.443 238 G N 0.322 109.178 108.800 0.094 0.000 2.501 238 G HA2 -0.240 3.722 3.960 0.002 0.000 0.220 238 G HA3 -0.240 3.722 3.960 0.002 0.000 0.220 238 G C 1.349 176.284 174.900 0.059 0.000 1.114 238 G CA 0.550 45.763 45.100 0.187 0.000 0.757 238 G HN 0.490 nan 8.290 nan 0.000 0.559 239 E N -0.075 120.076 120.200 -0.081 0.000 2.110 239 E HA -0.026 4.326 4.350 0.002 0.000 0.193 239 E C 2.188 178.660 176.600 -0.214 0.000 0.988 239 E CA 0.441 56.687 56.400 -0.257 0.000 0.804 239 E CB -0.158 29.365 29.700 -0.295 0.000 0.745 239 E HN 0.416 nan 8.360 nan 0.000 0.458 240 L N -0.201 120.900 121.223 -0.204 0.000 2.610 240 L HA 0.005 4.346 4.340 0.002 0.000 0.232 240 L C 0.671 177.154 176.870 -0.646 0.000 1.149 240 L CA 0.274 54.880 54.840 -0.391 0.000 0.872 240 L CB 0.159 41.945 42.059 -0.455 0.000 0.992 240 L HN 0.073 nan 8.230 nan 0.000 0.447 241 F N -1.009 118.860 119.950 -0.134 0.000 2.791 241 F HA 0.225 4.753 4.527 0.003 0.000 0.308 241 F C 0.878 176.666 175.800 -0.021 0.000 1.138 241 F CA -0.687 57.276 58.000 -0.061 0.000 1.294 241 F CB -0.387 38.606 39.000 -0.013 0.000 0.975 241 F HN -0.030 nan 8.300 nan 0.000 0.512 242 N N 0.743 119.451 118.700 0.013 0.000 2.710 242 N HA -0.250 4.492 4.740 0.002 0.000 0.249 242 N C 0.703 176.224 175.510 0.017 0.000 1.059 242 N CA 0.800 53.843 53.050 -0.011 0.000 0.720 242 N CB -0.723 37.767 38.487 0.005 0.000 0.983 242 N HN 0.421 nan 8.380 nan 0.000 0.544 243 M N -1.227 118.389 119.600 0.027 0.000 2.441 243 M HA 0.225 4.706 4.480 0.002 0.000 0.244 243 M C 1.317 177.605 176.300 -0.020 0.000 1.122 243 M CA 0.708 56.032 55.300 0.040 0.000 1.041 243 M CB 0.376 33.042 32.600 0.110 0.000 1.438 243 M HN 0.395 nan 8.290 nan 0.000 0.484 244 G N 0.815 109.534 108.800 -0.134 0.000 2.582 244 G HA2 -0.175 3.786 3.960 0.002 0.000 0.222 244 G HA3 -0.175 3.786 3.960 0.002 0.000 0.222 244 G C -1.082 173.617 174.900 -0.335 0.000 1.311 244 G CA -1.041 43.940 45.100 -0.199 0.000 0.915 244 G HN 0.165 nan 8.290 nan 0.000 0.528 245 F N 0.960 120.937 119.950 0.046 0.000 2.458 245 F HA 0.573 5.101 4.527 0.002 0.000 0.330 245 F C 1.310 177.137 175.800 0.045 0.000 1.082 245 F CA 0.767 58.792 58.000 0.042 0.000 0.995 245 F CB 1.881 40.901 39.000 0.033 0.000 1.170 245 F HN 1.869 nan 8.300 nan 0.000 0.478 246 G N 1.540 110.486 108.800 0.243 0.000 2.295 246 G HA2 -0.166 3.795 3.960 0.002 0.000 0.287 246 G HA3 -0.166 3.795 3.960 0.002 0.000 0.287 246 G C -0.843 174.126 174.900 0.115 0.000 1.055 246 G CA -0.082 45.113 45.100 0.158 0.000 0.922 246 G HN 0.558 nan 8.290 nan 0.000 0.503 247 V N 0.468 120.440 119.914 0.096 0.000 2.398 247 V HA 0.430 4.551 4.120 0.002 0.000 0.286 247 V C 0.185 176.322 176.094 0.072 0.000 1.026 247 V CA -1.047 61.299 62.300 0.077 0.000 0.868 247 V CB 1.893 33.756 31.823 0.067 0.000 0.982 247 V HN 0.387 nan 8.190 nan 0.000 0.443 248 D N 3.899 124.336 120.400 0.062 0.000 2.317 248 D HA 0.236 4.877 4.640 0.002 0.000 0.252 248 D C 0.434 176.752 176.300 0.029 0.000 1.174 248 D CA -0.033 53.998 54.000 0.051 0.000 0.866 248 D CB 1.793 42.626 40.800 0.056 0.000 1.127 248 D HN 0.457 nan 8.370 nan 0.000 0.467 249 V N 1.176 121.107 119.914 0.027 0.000 3.078 249 V HA 0.149 4.270 4.120 0.002 0.000 0.344 249 V C 1.532 177.579 176.094 -0.078 0.000 1.409 249 V CA -0.284 62.015 62.300 -0.002 0.000 1.146 249 V CB -0.094 31.820 31.823 0.152 0.000 1.126 249 V HN 0.398 nan 8.190 nan 0.000 0.513 250 T N 2.006 116.496 114.554 -0.107 0.000 2.624 250 T HA -0.167 4.185 4.350 0.002 0.000 0.268 250 T C 1.966 176.386 174.700 -0.465 0.000 1.041 250 T CA 2.600 64.539 62.100 -0.269 0.000 1.159 250 T CB -0.571 68.229 68.868 -0.115 0.000 0.863 250 T HN 0.740 nan 8.240 nan 0.000 0.434 251 G N 1.206 109.881 108.800 -0.208 0.000 2.408 251 G HA2 -0.167 3.794 3.960 0.002 0.000 0.217 251 G HA3 -0.167 3.794 3.960 0.002 0.000 0.217 251 G C 1.614 176.429 174.900 -0.142 0.000 1.150 251 G CA 0.633 45.679 45.100 -0.089 0.000 0.776 251 G HN 0.442 nan 8.290 nan 0.000 0.542 252 K N -0.118 120.129 120.400 -0.256 0.000 2.097 252 K HA 0.079 4.400 4.320 0.002 0.000 0.205 252 K C 2.390 178.803 176.600 -0.313 0.000 1.050 252 K CA 0.773 56.802 56.287 -0.430 0.000 0.938 252 K CB -0.185 31.786 32.500 -0.881 0.000 0.718 252 K HN 0.335 nan 8.250 nan 0.000 0.442 253 I N 0.023 120.492 120.570 -0.167 0.000 2.252 253 I HA -0.273 3.898 4.170 0.002 0.000 0.245 253 I C 1.873 178.000 176.117 0.016 0.000 1.102 253 I CA 1.171 62.477 61.300 0.011 0.000 1.385 253 I CB -0.385 37.583 38.000 -0.054 0.000 1.064 253 I HN 0.098 nan 8.210 nan 0.000 0.414 254 Y N 1.334 121.644 120.300 0.018 0.000 2.165 254 Y HA -0.236 4.315 4.550 0.002 0.000 0.286 254 Y C 2.942 178.843 175.900 0.003 0.000 1.155 254 Y CA 1.388 59.493 58.100 0.009 0.000 1.164 254 Y CB -1.717 36.749 38.460 0.010 0.000 0.978 254 Y HN 0.157 nan 8.280 nan 0.000 0.513 255 T N -0.058 114.573 114.554 0.129 0.000 2.737 255 T HA -0.169 4.182 4.350 0.002 0.000 0.265 255 T C 2.271 177.004 174.700 0.055 0.000 1.038 255 T CA 1.442 63.574 62.100 0.054 0.000 1.144 255 T CB -0.683 68.170 68.868 -0.024 0.000 0.866 255 T HN 0.416 nan 8.240 nan 0.000 0.434 256 A N 1.251 124.102 122.820 0.052 0.000 1.940 256 A HA -0.026 4.295 4.320 0.002 0.000 0.219 256 A C 2.281 179.957 177.584 0.154 0.000 1.176 256 A CA 1.295 53.393 52.037 0.103 0.000 0.631 256 A CB -0.883 18.227 19.000 0.183 0.000 0.814 256 A HN 0.492 nan 8.150 nan 0.000 0.446 257 L N -1.363 119.969 121.223 0.182 0.000 2.141 257 L HA -0.128 4.213 4.340 0.002 0.000 0.209 257 L C 2.813 179.862 176.870 0.300 0.000 1.094 257 L CA 0.996 56.002 54.840 0.277 0.000 0.763 257 L CB -0.401 41.749 42.059 0.151 0.000 0.908 257 L HN 0.355 nan 8.230 nan 0.000 0.437 258 R N -0.274 120.324 120.500 0.164 0.000 2.092 258 R HA -0.132 4.209 4.340 0.002 0.000 0.231 258 R C 2.142 178.481 176.300 0.065 0.000 1.119 258 R CA 1.050 57.211 56.100 0.101 0.000 0.970 258 R CB -0.177 30.156 30.300 0.056 0.000 0.864 258 R HN 0.472 nan 8.270 nan 0.000 0.440 259 Q N 0.278 120.117 119.800 0.065 0.000 2.369 259 Q HA -0.002 4.340 4.340 0.002 0.000 0.206 259 Q C 1.701 177.714 176.000 0.022 0.000 0.963 259 Q CA 0.631 56.454 55.803 0.034 0.000 0.894 259 Q CB 0.236 28.994 28.738 0.034 0.000 0.965 259 Q HN 0.348 nan 8.270 nan 0.000 0.475 260 L N -1.164 120.088 121.223 0.050 0.000 2.558 260 L HA 0.118 4.459 4.340 0.002 0.000 0.225 260 L C 1.105 177.846 176.870 -0.216 0.000 1.128 260 L CA 0.507 55.327 54.840 -0.034 0.000 0.868 260 L CB 0.207 42.309 42.059 0.072 0.000 1.006 260 L HN 0.382 nan 8.230 nan 0.000 0.454 261 G N -0.762 107.942 108.800 -0.161 0.000 2.159 261 G HA2 -0.260 3.701 3.960 0.002 0.000 0.227 261 G HA3 -0.260 3.701 3.960 0.002 0.000 0.227 261 G C 0.077 174.813 174.900 -0.274 0.000 0.986 261 G CA -0.647 44.321 45.100 -0.219 0.000 0.651 261 G HN 0.100 nan 8.290 nan 0.000 0.523 262 F N 1.702 121.616 119.950 -0.061 0.000 2.471 262 F HA 0.334 4.862 4.527 0.002 0.000 0.353 262 F C 1.588 177.300 175.800 -0.147 0.000 1.113 262 F CA 0.078 58.025 58.000 -0.089 0.000 1.262 262 F CB 0.638 39.601 39.000 -0.061 0.000 1.146 262 F HN -0.007 nan 8.300 nan 0.000 0.578 263 D N 1.169 121.547 120.400 -0.036 0.000 2.137 263 D HA -0.052 4.589 4.640 0.002 0.000 0.202 263 D C 0.503 176.674 176.300 -0.215 0.000 0.970 263 D CA 1.373 55.234 54.000 -0.231 0.000 0.837 263 D CB 0.322 40.750 40.800 -0.621 0.000 0.981 263 D HN 0.251 nan 8.370 nan 0.000 0.475 264 K N 0.904 121.147 120.400 -0.262 0.000 2.427 264 K HA 0.359 4.681 4.320 0.002 0.000 0.252 264 K C -0.661 175.624 176.600 -0.526 0.000 0.931 264 K CA -0.666 55.303 56.287 -0.530 0.000 0.793 264 K CB 2.806 34.687 32.500 -1.032 0.000 1.211 264 K HN -0.121 nan 8.250 nan 0.000 0.426 265 I N 4.436 124.718 120.570 -0.480 0.000 2.361 265 I HA 0.255 4.426 4.170 0.002 0.000 0.282 265 I C -0.081 175.920 176.117 -0.194 0.000 1.075 265 I CA -0.442 60.699 61.300 -0.266 0.000 1.205 265 I CB -0.812 37.100 38.000 -0.145 0.000 1.406 265 I HN 0.330 nan 8.210 nan 0.000 0.481 266 F N 3.173 123.077 119.950 -0.077 0.000 2.476 266 F HA 0.594 5.122 4.527 0.002 0.000 0.358 266 F C 0.691 176.476 175.800 -0.026 0.000 1.091 266 F CA -1.008 56.974 58.000 -0.029 0.000 1.131 266 F CB 0.582 39.681 39.000 0.166 0.000 1.653 266 F HN 0.279 nan 8.300 nan 0.000 0.518 267 D N -0.236 120.262 120.400 0.163 0.000 2.837 267 D HA 0.243 4.885 4.640 0.002 0.000 0.220 267 D C 0.452 176.605 176.300 -0.245 0.000 1.236 267 D CA -0.258 53.750 54.000 0.013 0.000 0.838 267 D CB 2.029 42.968 40.800 0.232 0.000 1.647 267 D HN 0.140 nan 8.370 nan 0.000 0.486 268 I N 2.479 122.833 120.570 -0.361 0.000 2.830 268 I HA -0.100 4.071 4.170 0.002 0.000 0.263 268 I C 1.734 177.717 176.117 -0.223 0.000 1.230 268 I CA 0.765 61.831 61.300 -0.390 0.000 1.480 268 I CB -0.932 36.883 38.000 -0.307 0.000 1.095 268 I HN 0.391 nan 8.210 nan 0.000 0.455 269 N N 0.305 118.865 118.700 -0.232 0.000 2.309 269 N HA -0.206 4.535 4.740 0.002 0.000 0.182 269 N C 1.869 177.343 175.510 -0.060 0.000 1.018 269 N CA 0.632 53.496 53.050 -0.310 0.000 0.876 269 N CB -0.124 37.932 38.487 -0.718 0.000 0.972 269 N HN 0.215 nan 8.380 nan 0.000 0.434 270 F N 1.590 121.543 119.950 0.005 0.000 2.146 270 F HA -0.001 4.527 4.527 0.002 0.000 0.298 270 F C 2.279 178.144 175.800 0.110 0.000 1.096 270 F CA 1.347 59.418 58.000 0.118 0.000 1.275 270 F CB -0.541 38.583 39.000 0.206 0.000 1.008 270 F HN -0.106 nan 8.300 nan 0.000 0.480 271 G N -0.416 108.563 108.800 0.298 0.000 2.432 271 G HA2 -0.181 3.781 3.960 0.002 0.000 0.219 271 G HA3 -0.181 3.781 3.960 0.002 0.000 0.219 271 G C 1.763 176.631 174.900 -0.053 0.000 1.135 271 G CA 0.650 45.875 45.100 0.208 0.000 0.767 271 G HN 0.586 nan 8.290 nan 0.000 0.550 272 A N 0.980 123.637 122.820 -0.272 0.000 1.930 272 A HA 0.003 4.325 4.320 0.002 0.000 0.217 272 A C 2.060 179.368 177.584 -0.460 0.000 1.175 272 A CA 1.901 53.518 52.037 -0.700 0.000 0.627 272 A CB -0.250 17.923 19.000 -1.378 0.000 0.815 272 A HN 0.245 nan 8.150 nan 0.000 0.443 273 D N -0.425 119.809 120.400 -0.278 0.000 2.178 273 D HA -0.086 4.556 4.640 0.002 0.000 0.202 273 D C 1.991 178.240 176.300 -0.084 0.000 0.974 273 D CA 1.059 54.977 54.000 -0.136 0.000 0.841 273 D CB -0.313 40.403 40.800 -0.140 0.000 0.953 273 D HN 0.469 nan 8.370 nan 0.000 0.478 274 M N 0.114 119.648 119.600 -0.111 0.000 2.117 274 M HA -0.131 4.351 4.480 0.002 0.000 0.262 274 M C 2.148 178.497 176.300 0.082 0.000 1.065 274 M CA 1.240 56.549 55.300 0.015 0.000 1.114 274 M CB -0.336 32.264 32.600 0.001 0.000 1.361 274 M HN -0.069 nan 8.290 nan 0.000 0.408 275 T N 0.958 115.562 114.554 0.084 0.000 2.746 275 T HA -0.071 4.280 4.350 0.002 0.000 0.267 275 T C 1.762 176.567 174.700 0.174 0.000 1.039 275 T CA 1.001 63.194 62.100 0.155 0.000 1.142 275 T CB -0.098 68.903 68.868 0.223 0.000 0.866 275 T HN 0.171 nan 8.240 nan 0.000 0.444 276 I N 0.846 121.529 120.570 0.189 0.000 2.394 276 I HA -0.057 4.115 4.170 0.002 0.000 0.251 276 I C 2.286 178.469 176.117 0.110 0.000 1.136 276 I CA 1.156 62.555 61.300 0.164 0.000 1.425 276 I CB -1.041 37.074 38.000 0.191 0.000 1.079 276 I HN 0.258 nan 8.210 nan 0.000 0.425 277 M N 0.680 120.334 119.600 0.091 0.000 2.108 277 M HA -0.191 4.290 4.480 0.002 0.000 0.261 277 M C 2.069 178.410 176.300 0.068 0.000 1.066 277 M CA 1.741 57.073 55.300 0.053 0.000 1.107 277 M CB -0.339 32.166 32.600 -0.159 0.000 1.356 277 M HN 0.095 nan 8.290 nan 0.000 0.406 278 E N -0.797 119.461 120.200 0.096 0.000 2.060 278 E HA -0.162 4.189 4.350 0.002 0.000 0.189 278 E C 2.017 178.669 176.600 0.086 0.000 0.974 278 E CA 1.244 57.722 56.400 0.130 0.000 0.808 278 E CB -0.480 29.337 29.700 0.196 0.000 0.768 278 E HN 0.688 nan 8.360 nan 0.000 0.453 279 E N 0.820 121.059 120.200 0.066 0.000 2.072 279 E HA -0.086 4.265 4.350 0.002 0.000 0.191 279 E C 1.942 178.493 176.600 -0.082 0.000 0.985 279 E CA 0.950 57.355 56.400 0.008 0.000 0.801 279 E CB 0.014 29.752 29.700 0.062 0.000 0.750 279 E HN 0.152 nan 8.360 nan 0.000 0.452 280 A N 0.075 122.861 122.820 -0.057 0.000 1.969 280 A HA -0.120 4.202 4.320 0.002 0.000 0.218 280 A C 2.318 179.916 177.584 0.024 0.000 1.169 280 A CA 1.761 53.725 52.037 -0.123 0.000 0.635 280 A CB -0.717 18.174 19.000 -0.182 0.000 0.810 280 A HN 0.316 nan 8.150 nan 0.000 0.445 281 T N -0.577 114.061 114.554 0.140 0.000 2.777 281 T HA -0.121 4.230 4.350 0.002 0.000 0.266 281 T C 1.837 176.549 174.700 0.020 0.000 1.040 281 T CA 1.404 63.565 62.100 0.101 0.000 1.141 281 T CB -0.173 68.710 68.868 0.025 0.000 0.868 281 T HN 0.700 nan 8.240 nan 0.000 0.444 282 E N 0.420 120.621 120.200 0.003 0.000 2.110 282 E HA -0.132 4.219 4.350 0.002 0.000 0.193 282 E C 2.108 178.675 176.600 -0.054 0.000 0.988 282 E CA 0.736 57.126 56.400 -0.018 0.000 0.804 282 E CB -0.128 29.557 29.700 -0.025 0.000 0.745 282 E HN 0.259 nan 8.360 nan 0.000 0.458 283 L N 0.285 121.436 121.223 -0.119 0.000 2.093 283 L HA -0.114 4.228 4.340 0.002 0.000 0.208 283 L C 2.170 178.972 176.870 -0.113 0.000 1.085 283 L CA 1.196 55.936 54.840 -0.166 0.000 0.755 283 L CB -0.316 41.510 42.059 -0.388 0.000 0.904 283 L HN 0.018 nan 8.230 nan 0.000 0.435 284 V N -0.499 119.360 119.914 -0.092 0.000 2.358 284 V HA -0.302 3.819 4.120 0.002 0.000 0.246 284 V C 2.509 178.577 176.094 -0.044 0.000 1.047 284 V CA 1.913 64.173 62.300 -0.067 0.000 1.035 284 V CB -0.612 31.207 31.823 -0.007 0.000 0.658 284 V HN 0.551 nan 8.190 nan 0.000 0.452 285 Q N -0.572 119.207 119.800 -0.035 0.000 2.167 285 Q HA -0.133 4.208 4.340 0.002 0.000 0.202 285 Q C 2.437 178.409 176.000 -0.048 0.000 0.970 285 Q CA 1.187 56.970 55.803 -0.034 0.000 0.855 285 Q CB -0.154 28.567 28.738 -0.028 0.000 0.911 285 Q HN 0.565 nan 8.270 nan 0.000 0.438 286 R N 0.034 120.501 120.500 -0.055 0.000 2.153 286 R HA 0.023 4.364 4.340 0.002 0.000 0.218 286 R C 2.035 178.310 176.300 -0.043 0.000 1.072 286 R CA 0.728 56.752 56.100 -0.127 0.000 0.990 286 R CB 0.003 30.230 30.300 -0.122 0.000 0.889 286 R HN 0.275 nan 8.270 nan 0.000 0.452 287 I N 0.957 121.583 120.570 0.093 0.000 2.439 287 I HA -0.146 4.025 4.170 0.002 0.000 0.251 287 I C 0.186 176.365 176.117 0.104 0.000 1.139 287 I CA 0.897 62.298 61.300 0.168 0.000 1.438 287 I CB 0.005 37.926 38.000 -0.132 0.000 1.085 287 I HN 0.086 nan 8.210 nan 0.000 0.427 288 E N 2.722 122.939 120.200 0.029 0.000 2.070 288 E HA 0.125 4.476 4.350 0.002 0.000 0.282 288 E C -0.592 176.012 176.600 0.006 0.000 1.104 288 E CA -0.180 56.232 56.400 0.021 0.000 0.876 288 E CB 0.181 29.879 29.700 -0.002 0.000 1.055 288 E HN 0.172 nan 8.360 nan 0.000 0.401 289 N N 2.474 121.192 118.700 0.030 0.000 4.433 289 N HA -0.171 4.570 4.740 0.002 0.000 0.336 289 N C -0.744 174.766 175.510 -0.000 0.000 1.936 289 N CA 0.145 53.206 53.050 0.019 0.000 2.986 289 N CB -0.127 38.353 38.487 -0.012 0.000 0.351 289 N HN 0.481 nan 8.380 nan 0.000 0.817 290 N N 2.153 120.869 118.700 0.026 0.000 3.058 290 N HA 0.190 4.931 4.740 0.002 0.000 0.317 290 N C 1.118 176.453 175.510 -0.293 0.000 1.266 290 N CA 1.356 54.437 53.050 0.052 0.000 1.145 290 N CB -1.050 37.517 38.487 0.132 0.000 1.426 290 N HN 0.789 nan 8.380 nan 0.000 0.561 291 G N 0.730 109.052 108.800 -0.796 0.000 2.416 291 G HA2 -0.184 3.777 3.960 0.002 0.000 0.203 291 G HA3 -0.184 3.777 3.960 0.002 0.000 0.203 291 G C -2.818 171.768 174.900 -0.525 0.000 1.227 291 G CA -0.924 43.395 45.100 -1.302 0.000 1.041 291 G HN 0.242 nan 8.290 nan 0.000 0.546 292 P HA 0.543 nan 4.420 nan 0.000 0.271 292 P C -1.154 176.001 177.300 -0.241 0.000 1.220 292 P CA 0.261 63.214 63.100 -0.245 0.000 0.768 292 P CB 0.394 32.066 31.700 -0.047 0.000 0.848 293 F N 3.812 123.819 119.950 0.095 0.000 2.480 293 F HA 0.487 5.015 4.527 0.002 0.000 0.329 293 F C -1.873 173.968 175.800 0.068 0.000 1.091 293 F CA -2.731 55.313 58.000 0.074 0.000 0.972 293 F CB 0.931 39.968 39.000 0.061 0.000 1.150 293 F HN 0.179 nan 8.300 nan 0.000 0.467 294 P HA 0.326 nan 4.420 nan 0.000 0.281 294 P C -0.785 176.564 177.300 0.083 0.000 1.249 294 P CA -0.702 62.452 63.100 0.089 0.000 0.810 294 P CB 0.859 32.364 31.700 -0.325 0.000 1.008 295 M N 2.656 122.367 119.600 0.185 0.000 2.146 295 M HA 0.400 4.881 4.480 0.002 0.000 0.357 295 M C -1.338 175.057 176.300 0.157 0.000 1.261 295 M CA -0.142 55.307 55.300 0.249 0.000 1.106 295 M CB -0.004 32.773 32.600 0.295 0.000 1.612 295 M HN 0.138 nan 8.290 nan 0.000 0.470 296 F N 1.738 121.873 119.950 0.309 0.000 2.432 296 F HA 0.472 5.001 4.527 0.002 0.000 0.329 296 F C 0.887 176.868 175.800 0.301 0.000 1.076 296 F CA -0.534 57.619 58.000 0.255 0.000 1.018 296 F CB 1.635 40.866 39.000 0.384 0.000 1.201 296 F HN 0.571 nan 8.300 nan 0.000 0.489 297 T N -1.774 113.002 114.554 0.371 0.000 2.860 297 T HA 0.320 4.672 4.350 0.002 0.000 0.299 297 T C 0.449 175.435 174.700 0.476 0.000 1.045 297 T CA -0.204 62.095 62.100 0.332 0.000 1.071 297 T CB 1.041 69.967 68.868 0.097 0.000 0.985 297 T HN 0.667 nan 8.240 nan 0.000 0.537 298 S N -1.410 114.506 115.700 0.361 0.000 2.952 298 S HA 0.126 4.597 4.470 0.002 0.000 0.251 298 S C 1.393 176.145 174.600 0.253 0.000 1.021 298 S CA -0.230 58.159 58.200 0.315 0.000 1.067 298 S CB -1.129 62.255 63.200 0.306 0.000 1.002 298 S HN 0.980 nan 8.310 nan 0.000 0.574 299 C N -0.577 118.869 119.300 0.243 0.000 2.594 299 C HA 0.489 4.951 4.460 0.002 0.000 0.265 299 C C 1.191 176.279 174.990 0.163 0.000 1.351 299 C CA -0.690 58.446 59.018 0.197 0.000 1.744 299 C CB -1.842 26.019 27.740 0.201 0.000 1.890 299 C HN 0.735 nan 8.230 nan 0.000 0.551 300 C N 4.350 123.763 119.300 0.189 0.000 2.223 300 C HA 0.498 4.959 4.460 0.002 0.000 0.324 300 C C -0.326 174.738 174.990 0.124 0.000 1.196 300 C CA -1.791 57.316 59.018 0.149 0.000 1.628 300 C CB 0.329 28.159 27.740 0.151 0.000 2.229 300 C HN 0.492 nan 8.230 nan 0.000 0.486 301 P HA -0.038 nan 4.420 nan 0.000 0.220 301 P C 1.509 178.807 177.300 -0.003 0.000 1.148 301 P CA 1.960 65.079 63.100 0.031 0.000 0.803 301 P CB 0.048 31.795 31.700 0.079 0.000 0.782 302 G N -0.345 108.471 108.800 0.027 0.000 2.418 302 G HA2 -0.247 3.714 3.960 0.002 0.000 0.217 302 G HA3 -0.247 3.714 3.960 0.002 0.000 0.217 302 G C 1.604 176.539 174.900 0.059 0.000 1.158 302 G CA 0.420 45.531 45.100 0.019 0.000 0.771 302 G HN 0.344 nan 8.290 nan 0.000 0.545 303 W N 1.055 122.299 121.300 -0.094 0.000 2.381 303 W HA -0.101 4.560 4.660 0.002 0.000 0.301 303 W C 1.952 178.398 176.519 -0.122 0.000 1.205 303 W CA 1.080 58.355 57.345 -0.117 0.000 1.285 303 W CB -0.218 29.172 29.460 -0.117 0.000 1.133 303 W HN 0.080 nan 8.180 nan 0.000 0.521 304 V N 2.249 121.851 119.914 -0.519 0.000 2.287 304 V HA -0.324 3.797 4.120 0.002 0.000 0.248 304 V C 2.602 178.373 176.094 -0.539 0.000 1.053 304 V CA 2.340 64.191 62.300 -0.748 0.000 1.027 304 V CB -0.966 30.498 31.823 -0.599 0.000 0.646 304 V HN 0.186 nan 8.190 nan 0.000 0.447 305 R N -0.585 119.737 120.500 -0.297 0.000 2.115 305 R HA -0.177 4.165 4.340 0.002 0.000 0.230 305 R C 2.407 178.633 176.300 -0.124 0.000 1.111 305 R CA 1.398 57.377 56.100 -0.201 0.000 0.976 305 R CB -0.267 29.930 30.300 -0.172 0.000 0.870 305 R HN 0.606 nan 8.270 nan 0.000 0.445 306 Q N 0.474 120.235 119.800 -0.065 0.000 2.167 306 Q HA -0.043 4.299 4.340 0.002 0.000 0.202 306 Q C 0.040 176.081 176.000 0.069 0.000 0.970 306 Q CA 1.215 57.095 55.803 0.127 0.000 0.855 306 Q CB 0.193 29.016 28.738 0.140 0.000 0.911 306 Q HN 0.239 nan 8.270 nan 0.000 0.438 307 A N 0.370 122.991 122.820 -0.332 0.000 3.016 307 A HA 0.267 4.589 4.320 0.002 0.000 0.303 307 A C -0.152 177.242 177.584 -0.316 0.000 1.507 307 A CA -0.242 51.565 52.037 -0.382 0.000 1.196 307 A CB 0.089 18.472 19.000 -1.028 0.000 1.169 307 A HN 0.509 nan 8.150 nan 0.000 0.544 308 E N -0.224 119.876 120.200 -0.168 0.000 1.790 308 E HA -0.088 4.263 4.350 0.002 0.000 0.239 308 E C 0.650 177.168 176.600 -0.138 0.000 1.072 308 E CA 0.021 56.333 56.400 -0.147 0.000 1.530 308 E CB -0.114 29.487 29.700 -0.164 0.000 4.031 308 E HN 0.559 nan 8.360 nan 0.000 0.911 309 N N -0.196 118.397 118.700 -0.179 0.000 2.395 309 N HA 0.021 4.763 4.740 0.002 0.000 0.175 309 N C 0.915 176.121 175.510 -0.508 0.000 1.029 309 N CA 1.207 54.046 53.050 -0.352 0.000 0.897 309 N CB 0.232 38.452 38.487 -0.446 0.000 0.991 309 N HN 0.231 nan 8.380 nan 0.000 0.441 310 Y N -2.143 118.087 120.300 -0.117 0.000 2.494 310 Y HA 0.270 4.821 4.550 0.002 0.000 0.271 310 Y C -0.204 175.347 175.900 -0.582 0.000 1.113 310 Y CA -0.174 57.758 58.100 -0.280 0.000 1.240 310 Y CB 0.597 38.951 38.460 -0.176 0.000 1.268 310 Y HN -0.132 nan 8.280 nan 0.000 0.510 311 Y N 1.249 121.624 120.300 0.125 0.000 2.477 311 Y HA 0.322 4.873 4.550 0.002 0.000 0.340 311 Y C -1.980 173.897 175.900 -0.037 0.000 0.987 311 Y CA -2.997 55.133 58.100 0.050 0.000 1.127 311 Y CB 0.464 38.951 38.460 0.045 0.000 1.139 311 Y HN -0.071 nan 8.280 nan 0.000 0.637 312 P HA -0.226 nan 4.420 nan 0.000 0.219 312 P C 1.111 178.432 177.300 0.035 0.000 1.146 312 P CA 1.620 64.724 63.100 0.007 0.000 0.808 312 P CB 0.466 32.160 31.700 -0.010 0.000 0.779 313 E N 0.762 121.006 120.200 0.073 0.000 2.338 313 E HA -0.117 4.234 4.350 0.002 0.000 0.197 313 E C 1.838 178.491 176.600 0.090 0.000 1.007 313 E CA 0.749 57.199 56.400 0.084 0.000 0.849 313 E CB -1.046 28.717 29.700 0.105 0.000 0.774 313 E HN 0.350 nan 8.360 nan 0.000 0.506 314 L N 0.330 121.591 121.223 0.063 0.000 2.529 314 L HA 0.126 4.468 4.340 0.002 0.000 0.223 314 L C 2.451 179.329 176.870 0.013 0.000 1.113 314 L CA -0.041 54.813 54.840 0.023 0.000 0.861 314 L CB -0.251 41.714 42.059 -0.158 0.000 1.012 314 L HN 0.038 nan 8.230 nan 0.000 0.461 315 L N 0.014 121.235 121.223 -0.003 0.000 2.187 315 L HA -0.250 4.091 4.340 0.002 0.000 0.213 315 L C 2.241 179.173 176.870 0.104 0.000 1.100 315 L CA 1.302 56.154 54.840 0.021 0.000 0.765 315 L CB -0.520 41.558 42.059 0.031 0.000 0.904 315 L HN 0.447 nan 8.230 nan 0.000 0.437 316 N N -0.242 118.521 118.700 0.105 0.000 2.354 316 N HA -0.104 4.637 4.740 0.002 0.000 0.179 316 N C 1.313 176.912 175.510 0.149 0.000 1.021 316 N CA 0.618 53.735 53.050 0.111 0.000 0.887 316 N CB 0.103 38.643 38.487 0.089 0.000 0.974 316 N HN 0.481 nan 8.380 nan 0.000 0.437 317 N N 0.709 119.538 118.700 0.215 0.000 2.446 317 N HA 0.026 4.767 4.740 0.002 0.000 0.179 317 N C 0.311 176.063 175.510 0.405 0.000 1.054 317 N CA 0.117 53.364 53.050 0.328 0.000 0.905 317 N CB 0.543 39.336 38.487 0.511 0.000 0.973 317 N HN 0.203 nan 8.380 nan 0.000 0.448 318 L N 1.341 122.768 121.223 0.339 0.000 2.483 318 L HA 0.010 4.352 4.340 0.002 0.000 0.276 318 L C 1.152 178.186 176.870 0.272 0.000 1.213 318 L CA -0.021 55.029 54.840 0.349 0.000 0.843 318 L CB 0.402 42.614 42.059 0.255 0.000 1.107 318 L HN 0.002 nan 8.230 nan 0.000 0.487 319 S N 0.727 116.595 115.700 0.280 0.000 2.549 319 S HA -0.004 4.468 4.470 0.002 0.000 0.286 319 S C 1.262 175.925 174.600 0.105 0.000 1.314 319 S CA -0.180 58.123 58.200 0.173 0.000 1.062 319 S CB 0.811 64.127 63.200 0.194 0.000 0.865 319 S HN 0.744 nan 8.310 nan 0.000 0.498 320 S N 4.116 119.791 115.700 -0.040 0.000 2.515 320 S HA 0.182 4.653 4.470 0.002 0.000 0.231 320 S C 0.811 175.283 174.600 -0.212 0.000 0.987 320 S CA 0.186 58.291 58.200 -0.157 0.000 0.936 320 S CB -0.443 62.549 63.200 -0.346 0.000 0.766 320 S HN 0.984 nan 8.310 nan 0.000 0.528 321 A N 1.904 124.632 122.820 -0.153 0.000 2.462 321 A HA 0.351 4.672 4.320 0.002 0.000 0.243 321 A C 0.358 178.018 177.584 0.127 0.000 1.076 321 A CA -0.329 51.713 52.037 0.009 0.000 0.773 321 A CB 0.086 19.129 19.000 0.071 0.000 1.010 321 A HN 0.512 nan 8.150 nan 0.000 0.493 322 K N 1.431 121.927 120.400 0.161 0.000 2.258 322 K HA 0.260 4.581 4.320 0.002 0.000 0.264 322 K C 0.849 177.544 176.600 0.158 0.000 1.007 322 K CA 0.232 56.612 56.287 0.156 0.000 0.941 322 K CB 0.558 33.137 32.500 0.132 0.000 0.966 322 K HN 0.891 nan 8.250 nan 0.000 0.480 323 S N 1.782 117.574 115.700 0.152 0.000 2.573 323 S HA 0.028 4.500 4.470 0.002 0.000 0.277 323 S C -1.897 172.790 174.600 0.144 0.000 1.346 323 S CA -1.075 57.221 58.200 0.161 0.000 1.034 323 S CB 0.703 63.984 63.200 0.135 0.000 0.879 323 S HN 0.367 nan 8.310 nan 0.000 0.528 324 P HA -0.227 nan 4.420 nan 0.000 0.217 324 P C 1.743 179.108 177.300 0.108 0.000 1.151 324 P CA 1.708 64.862 63.100 0.091 0.000 0.849 324 P CB 0.001 31.702 31.700 0.002 0.000 0.787 325 Q N -0.717 119.130 119.800 0.077 0.000 2.020 325 Q HA -0.245 4.096 4.340 0.002 0.000 0.202 325 Q C 2.068 178.149 176.000 0.135 0.000 0.982 325 Q CA 1.527 57.373 55.803 0.071 0.000 0.838 325 Q CB -0.352 28.408 28.738 0.036 0.000 0.899 325 Q HN 0.179 nan 8.270 nan 0.000 0.423 326 Q N 0.133 119.995 119.800 0.103 0.000 2.187 326 Q HA -0.034 4.308 4.340 0.002 0.000 0.199 326 Q C 2.038 178.109 176.000 0.118 0.000 0.957 326 Q CA 0.772 56.628 55.803 0.088 0.000 0.857 326 Q CB -0.052 28.701 28.738 0.026 0.000 0.929 326 Q HN 0.509 nan 8.270 nan 0.000 0.453 327 I N -0.042 120.610 120.570 0.138 0.000 2.439 327 I HA -0.212 3.960 4.170 0.002 0.000 0.251 327 I C 1.961 178.169 176.117 0.152 0.000 1.139 327 I CA 0.530 61.900 61.300 0.117 0.000 1.438 327 I CB -0.005 38.059 38.000 0.106 0.000 1.085 327 I HN 0.043 nan 8.210 nan 0.000 0.427 328 F N 1.195 121.191 119.950 0.076 0.000 2.146 328 F HA -0.066 4.462 4.527 0.002 0.000 0.298 328 F C 2.222 178.090 175.800 0.114 0.000 1.096 328 F CA 1.709 59.780 58.000 0.119 0.000 1.275 328 F CB -0.689 38.378 39.000 0.112 0.000 1.008 328 F HN 0.018 nan 8.300 nan 0.000 0.480 329 G N -0.930 108.048 108.800 0.296 0.000 2.422 329 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 329 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 329 G C 1.609 176.564 174.900 0.093 0.000 1.146 329 G CA 1.334 46.544 45.100 0.183 0.000 0.769 329 G HN 0.387 nan 8.290 nan 0.000 0.547 330 T N 1.655 116.266 114.554 0.095 0.000 2.737 330 T HA 0.051 4.403 4.350 0.002 0.000 0.265 330 T C 2.790 177.572 174.700 0.137 0.000 1.038 330 T CA 1.379 63.541 62.100 0.104 0.000 1.144 330 T CB -0.339 68.587 68.868 0.097 0.000 0.866 330 T HN 0.347 nan 8.240 nan 0.000 0.434 331 A N 1.817 124.713 122.820 0.126 0.000 2.067 331 A HA -0.046 4.275 4.320 0.002 0.000 0.219 331 A C 2.466 180.084 177.584 0.056 0.000 1.158 331 A CA 1.745 53.895 52.037 0.190 0.000 0.661 331 A CB -0.679 18.419 19.000 0.163 0.000 0.801 331 A HN 0.583 nan 8.150 nan 0.000 0.452 332 S N -1.176 114.492 115.700 -0.054 0.000 2.522 332 S HA 0.037 4.508 4.470 0.002 0.000 0.227 332 S C 1.356 176.018 174.600 0.104 0.000 0.986 332 S CA 0.732 58.919 58.200 -0.021 0.000 0.929 332 S CB 0.037 63.193 63.200 -0.073 0.000 0.769 332 S HN 0.393 nan 8.310 nan 0.000 0.529 333 K N 1.146 121.594 120.400 0.080 0.000 2.355 333 K HA 0.221 4.542 4.320 0.002 0.000 0.198 333 K C 1.595 178.225 176.600 0.050 0.000 1.039 333 K CA 1.049 57.381 56.287 0.075 0.000 1.075 333 K CB 0.505 33.048 32.500 0.072 0.000 0.870 333 K HN 0.717 nan 8.250 nan 0.000 0.540 334 T N -2.982 111.598 114.554 0.043 0.000 3.272 334 T HA 0.004 4.356 4.350 0.002 0.000 0.247 334 T C 1.819 176.337 174.700 -0.303 0.000 0.990 334 T CA -0.089 62.019 62.100 0.014 0.000 1.213 334 T CB -0.716 68.279 68.868 0.212 0.000 1.124 334 T HN -0.015 nan 8.240 nan 0.000 0.401 335 Y N 1.136 121.069 120.300 -0.611 0.000 2.133 335 Y HA 0.019 4.570 4.550 0.002 0.000 0.287 335 Y C 2.417 178.017 175.900 -0.500 0.000 1.134 335 Y CA 1.017 58.519 58.100 -0.998 0.000 1.133 335 Y CB -0.818 37.225 38.460 -0.695 0.000 0.987 335 Y HN 0.304 nan 8.280 nan 0.000 0.502 336 Y N 1.293 121.311 120.300 -0.470 0.000 2.181 336 Y HA -0.045 4.507 4.550 0.002 0.000 0.288 336 Y C -0.907 174.786 175.900 -0.346 0.000 1.146 336 Y CA 1.439 59.273 58.100 -0.443 0.000 1.164 336 Y CB -1.644 36.716 38.460 -0.167 0.000 0.982 336 Y HN 0.135 nan 8.280 nan 0.000 0.515 337 P HA -0.181 nan 4.420 nan 0.000 0.218 337 P C 1.806 178.854 177.300 -0.420 0.000 1.148 337 P CA 2.497 65.333 63.100 -0.439 0.000 0.822 337 P CB -0.239 31.339 31.700 -0.204 0.000 0.784 338 S N -0.828 114.619 115.700 -0.422 0.000 2.489 338 S HA -0.052 4.420 4.470 0.002 0.000 0.228 338 S C 1.698 176.077 174.600 -0.368 0.000 0.995 338 S CA 0.609 58.615 58.200 -0.323 0.000 0.934 338 S CB -1.256 61.797 63.200 -0.245 0.000 0.771 338 S HN 0.295 nan 8.310 nan 0.000 0.522 339 I N -0.050 120.194 120.570 -0.545 0.000 3.941 339 I HA 0.319 4.491 4.170 0.002 0.000 0.321 339 I C 0.573 176.444 176.117 -0.410 0.000 1.284 339 I CA -0.456 60.573 61.300 -0.451 0.000 1.226 339 I CB 0.141 37.807 38.000 -0.556 0.000 1.045 339 I HN 0.285 nan 8.210 nan 0.000 0.420 340 S N 0.518 115.872 115.700 -0.578 0.000 2.747 340 S HA 0.657 5.129 4.470 0.002 0.000 0.300 340 S C 0.861 175.237 174.600 -0.373 0.000 1.121 340 S CA -0.149 57.745 58.200 -0.510 0.000 0.995 340 S CB 1.325 63.987 63.200 -0.896 0.000 1.113 340 S HN 0.186 nan 8.310 nan 0.000 0.547 341 G N -0.064 108.575 108.800 -0.267 0.000 3.314 341 G HA2 0.334 4.295 3.960 0.002 0.000 0.238 341 G HA3 0.334 4.295 3.960 0.002 0.000 0.238 341 G C 0.065 174.854 174.900 -0.185 0.000 1.184 341 G CA -0.369 44.615 45.100 -0.192 0.000 0.806 341 G HN 0.538 nan 8.290 nan 0.000 0.536 342 L N 0.058 121.129 121.223 -0.252 0.000 2.399 342 L HA 0.334 4.676 4.340 0.002 0.000 0.266 342 L C -0.101 176.690 176.870 -0.132 0.000 1.114 342 L CA -0.971 53.754 54.840 -0.193 0.000 0.804 342 L CB 1.116 43.023 42.059 -0.254 0.000 1.146 342 L HN -0.072 nan 8.230 nan 0.000 0.451 343 D N 2.779 123.136 120.400 -0.072 0.000 2.277 343 D HA 0.143 4.784 4.640 0.002 0.000 0.249 343 D C -1.503 174.788 176.300 -0.014 0.000 1.134 343 D CA -2.104 51.873 54.000 -0.038 0.000 0.863 343 D CB 1.466 42.258 40.800 -0.014 0.000 1.143 343 D HN 0.186 nan 8.370 nan 0.000 0.458 344 P HA -0.229 nan 4.420 nan 0.000 0.218 344 P C 0.693 178.027 177.300 0.057 0.000 1.146 344 P CA 1.428 64.543 63.100 0.025 0.000 0.820 344 P CB 0.098 31.810 31.700 0.020 0.000 0.778 345 K N -1.120 119.311 120.400 0.051 0.000 2.504 345 K HA 0.015 4.336 4.320 0.002 0.000 0.195 345 K C 1.409 178.066 176.600 0.096 0.000 1.036 345 K CA 0.956 57.284 56.287 0.069 0.000 0.984 345 K CB -0.709 31.823 32.500 0.052 0.000 0.788 345 K HN 0.001 nan 8.250 nan 0.000 0.488 346 N N 0.572 119.328 118.700 0.094 0.000 2.299 346 N HA 0.046 4.788 4.740 0.002 0.000 0.187 346 N C -0.591 175.032 175.510 0.188 0.000 1.099 346 N CA 0.074 53.197 53.050 0.121 0.000 0.867 346 N CB 0.505 39.044 38.487 0.086 0.000 0.974 346 N HN -0.001 nan 8.380 nan 0.000 0.477 347 V N 1.702 121.732 119.914 0.192 0.000 2.530 347 V HA 0.211 4.332 4.120 0.002 0.000 0.282 347 V C -0.458 175.808 176.094 0.288 0.000 1.048 347 V CA -0.458 61.999 62.300 0.262 0.000 0.997 347 V CB 0.746 32.710 31.823 0.234 0.000 0.987 347 V HN 0.015 nan 8.190 nan 0.000 0.477 348 F N 3.378 123.420 119.950 0.154 0.000 2.499 348 F HA 0.529 5.057 4.527 0.002 0.000 0.333 348 F C 0.270 176.161 175.800 0.153 0.000 1.138 348 F CA -0.193 57.887 58.000 0.133 0.000 0.945 348 F CB 1.666 40.734 39.000 0.114 0.000 1.181 348 F HN 0.476 nan 8.300 nan 0.000 0.435 349 T N 5.868 120.378 114.554 -0.072 0.000 2.749 349 T HA 0.540 4.892 4.350 0.002 0.000 0.287 349 T C -0.672 174.035 174.700 0.012 0.000 0.970 349 T CA -0.536 61.600 62.100 0.061 0.000 0.980 349 T CB 1.230 70.155 68.868 0.095 0.000 0.924 349 T HN 0.288 nan 8.240 nan 0.000 0.456 350 V N 4.370 124.369 119.914 0.143 0.000 2.417 350 V HA 0.612 4.733 4.120 0.002 0.000 0.291 350 V C 0.581 176.687 176.094 0.019 0.000 1.024 350 V CA -0.897 61.483 62.300 0.134 0.000 0.861 350 V CB 1.594 33.571 31.823 0.257 0.000 0.985 350 V HN 1.080 nan 8.190 nan 0.000 0.436 351 T N 1.809 116.365 114.554 0.004 0.000 2.918 351 T HA 0.788 5.139 4.350 0.002 0.000 0.286 351 T C -0.674 173.992 174.700 -0.057 0.000 1.026 351 T CA -0.760 61.303 62.100 -0.063 0.000 1.031 351 T CB 1.878 70.708 68.868 -0.065 0.000 1.046 351 T HN 0.284 nan 8.240 nan 0.000 0.479 352 V N 3.843 123.705 119.914 -0.086 0.000 2.384 352 V HA 0.564 4.685 4.120 0.002 0.000 0.287 352 V C -0.291 175.763 176.094 -0.066 0.000 1.020 352 V CA -0.722 61.541 62.300 -0.063 0.000 0.850 352 V CB 1.198 32.982 31.823 -0.064 0.000 0.987 352 V HN 0.875 nan 8.190 nan 0.000 0.436 353 M N 6.405 125.972 119.600 -0.055 0.000 2.591 353 M HA 0.474 4.956 4.480 0.002 0.000 0.306 353 M C -2.276 173.995 176.300 -0.047 0.000 1.190 353 M CA -2.251 53.018 55.300 -0.052 0.000 0.889 353 M CB 2.801 35.372 32.600 -0.048 0.000 1.728 353 M HN 0.277 nan 8.290 nan 0.000 0.458 354 P HA 0.092 nan 4.420 nan 0.000 0.256 354 P C -0.058 177.214 177.300 -0.046 0.000 1.335 354 P CA 0.250 63.325 63.100 -0.042 0.000 0.808 354 P CB 0.063 31.742 31.700 -0.034 0.000 1.305 355 C N 0.018 119.291 119.300 -0.046 0.000 2.783 355 C HA 0.485 4.946 4.460 0.002 0.000 0.312 355 C C 1.916 176.875 174.990 -0.052 0.000 1.182 355 C CA 0.047 59.040 59.018 -0.042 0.000 1.432 355 C CB 1.280 29.006 27.740 -0.023 0.000 1.933 355 C HN 0.280 nan 8.230 nan 0.000 0.473 356 T N 0.149 114.671 114.554 -0.053 0.000 3.044 356 T HA -0.014 4.337 4.350 0.002 0.000 0.255 356 T C 1.659 176.344 174.700 -0.024 0.000 1.073 356 T CA 1.468 63.534 62.100 -0.057 0.000 1.125 356 T CB -0.167 68.659 68.868 -0.071 0.000 0.908 356 T HN 0.614 nan 8.240 nan 0.000 0.480 357 S N 0.748 116.442 115.700 -0.009 0.000 2.447 357 S HA -0.012 4.459 4.470 0.002 0.000 0.233 357 S C 1.999 176.651 174.600 0.087 0.000 1.006 357 S CA 0.489 58.709 58.200 0.033 0.000 0.957 357 S CB -0.350 62.855 63.200 0.008 0.000 0.773 357 S HN 0.300 nan 8.310 nan 0.000 0.507 358 K N 1.460 121.882 120.400 0.037 0.000 2.147 358 K HA -0.013 4.308 4.320 0.002 0.000 0.205 358 K C 1.917 178.532 176.600 0.025 0.000 1.049 358 K CA 0.971 57.276 56.287 0.030 0.000 0.936 358 K CB -0.238 32.259 32.500 -0.005 0.000 0.722 358 K HN 0.420 nan 8.250 nan 0.000 0.446 359 K N -0.138 120.260 120.400 -0.004 0.000 2.026 359 K HA -0.127 4.194 4.320 0.002 0.000 0.208 359 K C 2.062 178.731 176.600 0.114 0.000 1.048 359 K CA 1.248 57.523 56.287 -0.020 0.000 0.929 359 K CB -0.297 32.121 32.500 -0.136 0.000 0.713 359 K HN 0.016 nan 8.250 nan 0.000 0.439 360 F N 2.453 122.408 119.950 0.008 0.000 2.095 360 F HA -0.233 4.295 4.527 0.002 0.000 0.298 360 F C 2.377 178.185 175.800 0.013 0.000 1.104 360 F CA 1.722 59.736 58.000 0.023 0.000 1.232 360 F CB -0.152 38.855 39.000 0.011 0.000 0.987 360 F HN 0.087 nan 8.300 nan 0.000 0.475 361 E N 0.114 120.372 120.200 0.097 0.000 2.058 361 E HA -0.252 4.100 4.350 0.002 0.000 0.194 361 E C 2.243 178.778 176.600 -0.108 0.000 0.997 361 E CA 1.174 57.565 56.400 -0.016 0.000 0.801 361 E CB -0.383 29.351 29.700 0.056 0.000 0.746 361 E HN 0.462 nan 8.360 nan 0.000 0.450 362 A N 0.822 123.612 122.820 -0.050 0.000 1.972 362 A HA -0.160 4.161 4.320 0.002 0.000 0.219 362 A C 1.491 179.031 177.584 -0.073 0.000 1.169 362 A CA 1.681 53.693 52.037 -0.041 0.000 0.635 362 A CB -0.162 18.851 19.000 0.022 0.000 0.810 362 A HN 0.236 nan 8.150 nan 0.000 0.446 363 D N -0.519 119.816 120.400 -0.109 0.000 2.328 363 D HA 0.083 4.724 4.640 0.002 0.000 0.221 363 D C 0.293 176.448 176.300 -0.242 0.000 1.072 363 D CA 0.027 53.945 54.000 -0.136 0.000 0.850 363 D CB -0.048 40.702 40.800 -0.083 0.000 0.922 363 D HN 0.350 nan 8.370 nan 0.000 0.516 364 R N 1.140 121.452 120.500 -0.313 0.000 2.489 364 R HA 0.062 4.404 4.340 0.002 0.000 0.287 364 R C -1.411 174.804 176.300 -0.142 0.000 1.053 364 R CA -1.084 54.834 56.100 -0.304 0.000 1.036 364 R CB 0.547 30.667 30.300 -0.299 0.000 0.966 364 R HN -0.068 nan 8.270 nan 0.000 0.432 365 P HA -0.235 nan 4.420 nan 0.000 0.217 365 P C 0.439 177.758 177.300 0.031 0.000 1.162 365 P CA 1.543 64.636 63.100 -0.012 0.000 0.901 365 P CB 0.196 31.903 31.700 0.012 0.000 0.793 366 Q N -1.942 117.919 119.800 0.102 0.000 2.415 366 Q HA 0.071 4.413 4.340 0.002 0.000 0.206 366 Q C 0.508 176.647 176.000 0.230 0.000 0.946 366 Q CA 0.060 55.978 55.803 0.192 0.000 0.951 366 Q CB -0.376 28.540 28.738 0.297 0.000 1.026 366 Q HN 0.172 nan 8.270 nan 0.000 0.510 367 M N 2.166 121.792 119.600 0.045 0.000 3.654 367 M HA 0.077 4.559 4.480 0.002 0.000 0.212 367 M C -0.846 175.459 176.300 0.008 0.000 1.354 367 M CA 0.145 55.421 55.300 -0.040 0.000 1.564 367 M CB -0.481 32.003 32.600 -0.194 0.000 1.056 367 M HN 0.117 nan 8.290 nan 0.000 0.608 368 E N -0.790 119.445 120.200 0.059 0.000 2.409 368 E HA 0.590 4.941 4.350 0.002 0.000 0.280 368 E C -1.471 175.166 176.600 0.061 0.000 1.079 368 E CA -1.208 55.220 56.400 0.047 0.000 0.840 368 E CB 1.024 30.741 29.700 0.029 0.000 1.309 368 E HN -0.046 nan 8.360 nan 0.000 0.447 369 K N 1.468 121.900 120.400 0.053 0.000 2.507 369 K HA 0.290 4.612 4.320 0.002 0.000 0.252 369 K C -1.654 174.972 176.600 0.042 0.000 0.943 369 K CA -0.063 56.254 56.287 0.051 0.000 0.808 369 K CB 0.991 33.528 32.500 0.062 0.000 1.142 369 K HN 0.694 nan 8.250 nan 0.000 0.426 370 D N 3.383 123.804 120.400 0.035 0.000 2.916 370 D HA -0.187 4.454 4.640 0.002 0.000 0.211 370 D C 0.807 177.124 176.300 0.029 0.000 1.260 370 D CA 1.540 55.557 54.000 0.029 0.000 0.711 370 D CB -1.420 39.396 40.800 0.026 0.000 0.915 370 D HN 1.026 nan 8.370 nan 0.000 0.391 371 G N -1.143 107.674 108.800 0.027 0.000 2.253 371 G HA2 -0.265 3.696 3.960 0.002 0.000 0.251 371 G HA3 -0.265 3.696 3.960 0.002 0.000 0.251 371 G C 0.047 174.964 174.900 0.028 0.000 0.998 371 G CA 0.223 45.339 45.100 0.026 0.000 0.621 371 G HN 0.607 nan 8.290 nan 0.000 0.524 372 L N 2.200 123.441 121.223 0.030 0.000 2.264 372 L HA 0.602 4.943 4.340 0.002 0.000 0.289 372 L C 0.800 177.682 176.870 0.019 0.000 1.044 372 L CA -1.166 53.692 54.840 0.029 0.000 0.807 372 L CB 1.222 43.304 42.059 0.039 0.000 1.192 372 L HN 0.104 nan 8.230 nan 0.000 0.425 373 R N 2.032 122.530 120.500 -0.003 0.000 2.643 373 R HA 0.068 4.409 4.340 0.002 0.000 0.270 373 R C 0.537 176.830 176.300 -0.012 0.000 1.061 373 R CA -0.365 55.723 56.100 -0.020 0.000 1.107 373 R CB 0.447 30.713 30.300 -0.058 0.000 0.999 373 R HN 0.507 nan 8.270 nan 0.000 0.460 374 D N 1.129 121.529 120.400 0.001 0.000 2.084 374 D HA -0.046 4.596 4.640 0.002 0.000 0.194 374 D C 0.601 176.914 176.300 0.021 0.000 0.990 374 D CA 1.473 55.489 54.000 0.027 0.000 0.826 374 D CB 0.227 41.047 40.800 0.035 0.000 0.971 374 D HN 0.251 nan 8.370 nan 0.000 0.453 375 I N 1.423 121.988 120.570 -0.008 0.000 2.436 375 I HA 0.114 4.285 4.170 0.002 0.000 0.289 375 I C 0.527 176.580 176.117 -0.106 0.000 1.010 375 I CA -0.342 60.943 61.300 -0.025 0.000 1.098 375 I CB 2.068 40.078 38.000 0.018 0.000 1.266 375 I HN -0.149 nan 8.210 nan 0.000 0.434 376 D N 4.267 124.512 120.400 -0.259 0.000 2.301 376 D HA 0.238 4.879 4.640 0.002 0.000 0.206 376 D C 0.552 176.711 176.300 -0.235 0.000 0.979 376 D CA 0.653 54.388 54.000 -0.442 0.000 0.874 376 D CB 1.496 41.549 40.800 -1.245 0.000 0.968 376 D HN 0.595 nan 8.370 nan 0.000 0.510 377 A N 0.402 123.186 122.820 -0.059 0.000 2.574 377 A HA 0.545 4.867 4.320 0.002 0.000 0.297 377 A C -1.422 176.288 177.584 0.211 0.000 1.062 377 A CA -0.516 51.667 52.037 0.243 0.000 0.686 377 A CB 2.017 21.230 19.000 0.355 0.000 1.285 377 A HN -0.093 nan 8.150 nan 0.000 0.403 378 V N 2.771 122.831 119.914 0.243 0.000 2.524 378 V HA 0.509 4.631 4.120 0.002 0.000 0.297 378 V C -0.524 175.528 176.094 -0.070 0.000 1.035 378 V CA -0.221 62.081 62.300 0.003 0.000 0.867 378 V CB 1.324 33.086 31.823 -0.101 0.000 1.004 378 V HN 0.869 nan 8.190 nan 0.000 0.426 379 I N 1.849 122.418 120.570 -0.001 0.000 2.493 379 I HA 0.778 4.949 4.170 0.002 0.000 0.298 379 I C 0.681 176.780 176.117 -0.029 0.000 0.998 379 I CA -0.448 60.853 61.300 0.002 0.000 1.137 379 I CB 2.078 40.124 38.000 0.078 0.000 1.310 379 I HN 0.654 nan 8.210 nan 0.000 0.445 380 T N 0.733 115.263 114.554 -0.039 0.000 2.726 380 T HA 0.132 4.483 4.350 0.002 0.000 0.294 380 T C 1.112 175.795 174.700 -0.028 0.000 1.013 380 T CA 0.115 62.190 62.100 -0.043 0.000 0.996 380 T CB 0.831 69.669 68.868 -0.049 0.000 1.016 380 T HN 0.724 nan 8.240 nan 0.000 0.529 381 T N 0.540 115.072 114.554 -0.036 0.000 2.746 381 T HA -0.074 4.277 4.350 0.002 0.000 0.267 381 T C 2.177 176.860 174.700 -0.029 0.000 1.039 381 T CA 1.263 63.344 62.100 -0.032 0.000 1.142 381 T CB -0.261 68.583 68.868 -0.039 0.000 0.866 381 T HN 0.547 nan 8.240 nan 0.000 0.444 382 R N 0.860 121.339 120.500 -0.035 0.000 2.115 382 R HA -0.024 4.318 4.340 0.002 0.000 0.230 382 R C 2.476 178.768 176.300 -0.014 0.000 1.111 382 R CA 1.130 57.211 56.100 -0.031 0.000 0.976 382 R CB -0.139 30.150 30.300 -0.018 0.000 0.870 382 R HN 0.538 nan 8.270 nan 0.000 0.445 383 E N 0.524 120.725 120.200 0.002 0.000 2.107 383 E HA -0.157 4.195 4.350 0.002 0.000 0.191 383 E C 1.876 178.503 176.600 0.045 0.000 0.982 383 E CA 0.640 57.056 56.400 0.025 0.000 0.809 383 E CB -0.015 29.707 29.700 0.036 0.000 0.756 383 E HN 0.083 nan 8.360 nan 0.000 0.459 384 L N 1.043 122.292 121.223 0.043 0.000 2.046 384 L HA -0.102 4.239 4.340 0.002 0.000 0.208 384 L C 2.180 179.097 176.870 0.079 0.000 1.077 384 L CA 1.942 56.823 54.840 0.069 0.000 0.747 384 L CB -0.542 41.545 42.059 0.045 0.000 0.896 384 L HN 0.017 nan 8.230 nan 0.000 0.432 385 A N -0.776 122.074 122.820 0.049 0.000 1.972 385 A HA -0.237 4.085 4.320 0.002 0.000 0.219 385 A C 2.456 180.064 177.584 0.040 0.000 1.169 385 A CA 1.841 53.918 52.037 0.068 0.000 0.635 385 A CB -0.584 18.355 19.000 -0.100 0.000 0.810 385 A HN 0.509 nan 8.150 nan 0.000 0.446 386 K N -0.117 120.290 120.400 0.012 0.000 2.025 386 K HA -0.136 4.185 4.320 0.002 0.000 0.207 386 K C 2.152 178.782 176.600 0.051 0.000 1.049 386 K CA 1.756 58.050 56.287 0.012 0.000 0.933 386 K CB -0.265 32.241 32.500 0.010 0.000 0.714 386 K HN 0.693 nan 8.250 nan 0.000 0.438 387 M N -0.798 118.846 119.600 0.073 0.000 2.492 387 M HA 0.026 4.507 4.480 0.002 0.000 0.262 387 M C 1.500 177.861 176.300 0.102 0.000 1.090 387 M CA 1.152 56.500 55.300 0.081 0.000 1.110 387 M CB -0.115 32.541 32.600 0.093 0.000 1.407 387 M HN 0.005 nan 8.290 nan 0.000 0.470 388 I N 1.139 121.793 120.570 0.141 0.000 2.233 388 I HA -0.179 3.992 4.170 0.002 0.000 0.243 388 I C 2.363 178.588 176.117 0.180 0.000 1.093 388 I CA 1.340 62.741 61.300 0.169 0.000 1.380 388 I CB -0.303 37.821 38.000 0.206 0.000 1.067 388 I HN 0.343 nan 8.210 nan 0.000 0.413 389 K N 0.615 121.136 120.400 0.201 0.000 2.097 389 K HA -0.209 4.112 4.320 0.002 0.000 0.206 389 K C 1.598 178.249 176.600 0.086 0.000 1.049 389 K CA 1.746 58.124 56.287 0.153 0.000 0.933 389 K CB -0.161 32.380 32.500 0.068 0.000 0.717 389 K HN 0.231 nan 8.250 nan 0.000 0.442 390 D N 0.352 120.790 120.400 0.063 0.000 2.144 390 D HA -0.108 4.533 4.640 0.002 0.000 0.199 390 D C 1.545 177.868 176.300 0.038 0.000 0.984 390 D CA 1.165 55.189 54.000 0.039 0.000 0.834 390 D CB -0.021 40.797 40.800 0.030 0.000 0.955 390 D HN 0.224 nan 8.370 nan 0.000 0.465 391 A N -0.056 122.793 122.820 0.049 0.000 2.206 391 A HA 0.022 4.344 4.320 0.002 0.000 0.211 391 A C 0.727 178.338 177.584 0.046 0.000 1.158 391 A CA 0.384 52.444 52.037 0.039 0.000 0.761 391 A CB -0.288 18.736 19.000 0.040 0.000 0.801 391 A HN 0.175 nan 8.150 nan 0.000 0.473 392 K N -1.313 119.125 120.400 0.064 0.000 3.117 392 K HA -0.146 4.176 4.320 0.002 0.000 0.269 392 K C -0.667 175.977 176.600 0.072 0.000 1.098 392 K CA 0.699 57.028 56.287 0.069 0.000 0.785 392 K CB -1.866 30.660 32.500 0.045 0.000 1.242 392 K HN 0.606 nan 8.250 nan 0.000 0.491 393 I N 2.505 123.129 120.570 0.089 0.000 2.452 393 I HA 0.072 4.243 4.170 0.002 0.000 0.287 393 I C -1.293 174.875 176.117 0.084 0.000 1.079 393 I CA -1.806 59.538 61.300 0.073 0.000 1.387 393 I CB 0.458 38.507 38.000 0.082 0.000 1.404 393 I HN -0.060 nan 8.210 nan 0.000 0.522 394 P HA -0.032 nan 4.420 nan 0.000 0.249 394 P C 0.609 177.907 177.300 -0.003 0.000 1.737 394 P CA 0.024 63.152 63.100 0.047 0.000 1.128 394 P CB 0.021 31.734 31.700 0.023 0.000 1.942 395 F N 3.725 123.551 119.950 -0.205 0.000 2.069 395 F HA -0.218 4.311 4.527 0.002 0.000 0.298 395 F C 2.285 177.931 175.800 -0.256 0.000 1.113 395 F CA 2.167 59.930 58.000 -0.395 0.000 1.214 395 F CB -0.473 37.871 39.000 -1.093 0.000 0.978 395 F HN 0.276 nan 8.300 nan 0.000 0.474 396 A N -0.568 122.249 122.820 -0.005 0.000 2.125 396 A HA -0.147 4.174 4.320 0.002 0.000 0.219 396 A C 1.897 179.427 177.584 -0.090 0.000 1.156 396 A CA 1.489 53.516 52.037 -0.017 0.000 0.671 396 A CB -0.568 18.496 19.000 0.106 0.000 0.794 396 A HN 0.513 nan 8.150 nan 0.000 0.459 397 K N -0.711 119.632 120.400 -0.096 0.000 2.387 397 K HA 0.353 4.675 4.320 0.002 0.000 0.203 397 K C -0.438 176.091 176.600 -0.118 0.000 1.030 397 K CA -0.303 55.935 56.287 -0.082 0.000 1.099 397 K CB 0.322 32.801 32.500 -0.036 0.000 0.863 397 K HN 0.366 nan 8.250 nan 0.000 0.529 398 L N 2.082 123.185 121.223 -0.201 0.000 2.439 398 L HA 0.067 4.408 4.340 0.002 0.000 0.269 398 L C 0.671 177.441 176.870 -0.167 0.000 1.179 398 L CA -0.142 54.579 54.840 -0.197 0.000 0.828 398 L CB 0.422 42.303 42.059 -0.297 0.000 1.106 398 L HN 0.088 nan 8.230 nan 0.000 0.467 399 E N 1.325 121.457 120.200 -0.113 0.000 2.343 399 E HA 0.135 4.487 4.350 0.002 0.000 0.269 399 E C -0.982 175.568 176.600 -0.084 0.000 1.047 399 E CA -0.536 55.815 56.400 -0.082 0.000 0.874 399 E CB 0.861 30.530 29.700 -0.050 0.000 1.033 399 E HN 0.341 nan 8.360 nan 0.000 0.409 400 D N 0.880 121.241 120.400 -0.065 0.000 2.389 400 D HA 0.163 4.804 4.640 0.002 0.000 0.247 400 D C 0.079 176.385 176.300 0.009 0.000 1.128 400 D CA 0.168 54.145 54.000 -0.039 0.000 0.884 400 D CB 0.743 41.527 40.800 -0.027 0.000 1.194 400 D HN 0.325 nan 8.370 nan 0.000 0.441 401 S N 0.668 116.406 115.700 0.064 0.000 2.667 401 S HA 0.610 5.081 4.470 0.002 0.000 0.292 401 S C -0.379 174.336 174.600 0.191 0.000 1.126 401 S CA -1.028 57.227 58.200 0.091 0.000 0.881 401 S CB 2.176 65.420 63.200 0.073 0.000 1.132 401 S HN 0.316 nan 8.310 nan 0.000 0.492 402 E N 0.155 120.404 120.200 0.082 0.000 2.232 402 E HA 0.638 4.990 4.350 0.002 0.000 0.265 402 E C -0.093 176.317 176.600 -0.317 0.000 1.001 402 E CA -1.148 55.252 56.400 0.001 0.000 0.870 402 E CB 1.579 31.267 29.700 -0.019 0.000 1.175 402 E HN 0.842 nan 8.360 nan 0.000 0.407 403 A N 1.457 123.860 122.820 -0.694 0.000 2.366 403 A HA 0.083 4.405 4.320 0.002 0.000 0.249 403 A C -0.171 177.263 177.584 -0.250 0.000 1.084 403 A CA -0.419 51.160 52.037 -0.762 0.000 0.794 403 A CB 0.230 18.801 19.000 -0.715 0.000 1.034 403 A HN 0.534 nan 8.150 nan 0.000 0.491 404 D N 1.960 122.285 120.400 -0.125 0.000 2.383 404 D HA 0.185 4.827 4.640 0.002 0.000 0.252 404 D C -1.569 174.846 176.300 0.192 0.000 1.166 404 D CA -0.821 53.203 54.000 0.041 0.000 0.879 404 D CB 1.114 41.898 40.800 -0.026 0.000 1.164 404 D HN 0.201 nan 8.370 nan 0.000 0.462 405 P HA -0.131 nan 4.420 nan 0.000 0.215 405 P C 1.222 178.493 177.300 -0.049 0.000 1.157 405 P CA 1.109 64.231 63.100 0.037 0.000 0.863 405 P CB 0.227 31.952 31.700 0.040 0.000 0.787 406 A N -0.970 121.832 122.820 -0.030 0.000 1.958 406 A HA -0.174 4.147 4.320 0.002 0.000 0.221 406 A C 1.905 179.075 177.584 -0.690 0.000 1.178 406 A CA 2.127 54.068 52.037 -0.160 0.000 0.642 406 A CB -1.177 17.813 19.000 -0.017 0.000 0.816 406 A HN 0.198 nan 8.150 nan 0.000 0.453 407 M N -2.210 116.560 119.600 -1.384 0.000 2.687 407 M HA 0.204 4.686 4.480 0.002 0.000 0.413 407 M C 1.040 176.599 176.300 -1.234 0.000 1.216 407 M CA 0.454 54.448 55.300 -2.176 0.000 0.871 407 M CB 1.373 32.731 32.600 -2.070 0.000 1.481 407 M HN 0.352 nan 8.290 nan 0.000 0.521 408 G N -0.210 108.281 108.800 -0.515 0.000 3.104 408 G HA2 0.092 4.053 3.960 0.002 0.000 0.237 408 G HA3 0.092 4.053 3.960 0.002 0.000 0.237 408 G C 0.104 175.114 174.900 0.183 0.000 1.035 408 G CA -0.127 44.993 45.100 0.033 0.000 0.844 408 G HN 0.374 nan 8.290 nan 0.000 0.531 409 E N 0.475 120.782 120.200 0.177 0.000 2.366 409 E HA 0.449 4.801 4.350 0.002 0.000 0.266 409 E C -0.981 175.866 176.600 0.413 0.000 1.051 409 E CA -0.639 55.893 56.400 0.219 0.000 0.884 409 E CB 0.621 30.430 29.700 0.182 0.000 1.006 409 E HN 0.325 nan 8.360 nan 0.000 0.417 410 Y N -0.226 120.177 120.300 0.172 0.000 2.581 410 Y HA 0.407 4.959 4.550 0.003 0.000 0.337 410 Y C -0.630 175.311 175.900 0.069 0.000 1.108 410 Y CA -1.151 57.019 58.100 0.117 0.000 1.033 410 Y CB 0.585 39.099 38.460 0.090 0.000 1.318 410 Y HN 0.415 nan 8.280 nan 0.000 0.459 411 S N 0.332 116.176 115.700 0.240 0.000 2.681 411 S HA 0.534 5.005 4.470 0.002 0.000 0.270 411 S C 1.120 175.854 174.600 0.222 0.000 1.209 411 S CA -0.201 58.088 58.200 0.149 0.000 0.988 411 S CB 1.073 64.319 63.200 0.077 0.000 1.006 411 S HN 1.398 nan 8.310 nan 0.000 0.558 412 G N -0.153 108.735 108.800 0.146 0.000 2.484 412 G HA2 0.147 4.109 3.960 0.002 0.000 0.218 412 G HA3 0.147 4.109 3.960 0.002 0.000 0.218 412 G C 1.423 176.401 174.900 0.130 0.000 1.130 412 G CA 0.577 45.763 45.100 0.143 0.000 0.784 412 G HN 1.038 nan 8.290 nan 0.000 0.543 413 A N 1.040 123.937 122.820 0.129 0.000 1.877 413 A HA 0.162 4.483 4.320 0.002 0.000 0.216 413 A C 2.687 180.408 177.584 0.229 0.000 1.186 413 A CA 2.031 54.166 52.037 0.163 0.000 0.620 413 A CB -1.015 18.071 19.000 0.144 0.000 0.822 413 A HN 0.458 nan 8.150 nan 0.000 0.443 414 G N -0.675 108.187 108.800 0.103 0.000 2.422 414 G HA2 0.057 4.018 3.960 0.002 0.000 0.218 414 G HA3 0.057 4.018 3.960 0.002 0.000 0.218 414 G C 1.680 176.519 174.900 -0.101 0.000 1.140 414 G CA 1.280 46.293 45.100 -0.144 0.000 0.775 414 G HN 0.801 nan 8.290 nan 0.000 0.545 415 A N 1.275 124.096 122.820 0.002 0.000 1.978 415 A HA -0.006 4.315 4.320 0.002 0.000 0.220 415 A C 2.298 179.847 177.584 -0.059 0.000 1.170 415 A CA 1.419 53.428 52.037 -0.048 0.000 0.636 415 A CB -0.425 18.646 19.000 0.118 0.000 0.810 415 A HN 0.782 nan 8.150 nan 0.000 0.448 416 I N -5.770 114.786 120.570 -0.023 0.000 3.793 416 I HA 0.195 4.366 4.170 0.002 0.000 0.315 416 I C 1.575 177.655 176.117 -0.061 0.000 1.275 416 I CA 0.071 61.248 61.300 -0.205 0.000 1.214 416 I CB -0.264 37.551 38.000 -0.308 0.000 1.018 416 I HN 0.001 nan 8.210 nan 0.000 0.439 417 F N 3.177 123.036 119.950 -0.152 0.000 2.192 417 F HA -0.082 4.446 4.527 0.002 0.000 0.301 417 F C 2.545 178.283 175.800 -0.104 0.000 1.079 417 F CA 1.777 59.715 58.000 -0.104 0.000 1.303 417 F CB -0.819 38.133 39.000 -0.081 0.000 1.024 417 F HN 0.235 nan 8.300 nan 0.000 0.494 418 G N -1.030 107.803 108.800 0.056 0.000 2.679 418 G HA2 0.210 4.172 3.960 0.002 0.000 0.212 418 G HA3 0.210 4.172 3.960 0.002 0.000 0.212 418 G C 0.502 175.382 174.900 -0.033 0.000 1.137 418 G CA 0.538 45.638 45.100 -0.001 0.000 0.787 418 G HN 0.467 nan 8.290 nan 0.000 0.534 419 A N -0.628 122.154 122.820 -0.064 0.000 2.320 419 A HA 0.669 4.990 4.320 0.002 0.000 0.334 419 A C 0.328 177.895 177.584 -0.028 0.000 1.147 419 A CA -0.289 51.737 52.037 -0.020 0.000 0.820 419 A CB 0.854 19.875 19.000 0.035 0.000 1.218 419 A HN 0.110 nan 8.150 nan 0.000 0.482 420 T N 0.301 114.846 114.554 -0.016 0.000 2.829 420 T HA 0.420 4.771 4.350 0.002 0.000 0.293 420 T C 1.373 176.045 174.700 -0.046 0.000 0.970 420 T CA 1.785 63.844 62.100 -0.068 0.000 1.168 420 T CB -0.415 68.405 68.868 -0.080 0.000 0.911 420 T HN 2.335 nan 8.240 nan 0.000 0.535 421 G N 3.294 112.026 108.800 -0.113 0.000 2.176 421 G HA2 -0.218 3.743 3.960 0.002 0.000 0.232 421 G HA3 -0.218 3.743 3.960 0.002 0.000 0.232 421 G C 1.150 176.006 174.900 -0.073 0.000 0.986 421 G CA 0.256 45.298 45.100 -0.096 0.000 0.643 421 G HN 1.181 nan 8.290 nan 0.000 0.522 422 G N 0.365 109.103 108.800 -0.103 0.000 2.404 422 G HA2 0.059 4.020 3.960 0.002 0.000 0.215 422 G HA3 0.059 4.020 3.960 0.002 0.000 0.215 422 G C 1.787 176.508 174.900 -0.299 0.000 1.174 422 G CA 2.138 47.155 45.100 -0.138 0.000 0.780 422 G HN 0.948 nan 8.290 nan 0.000 0.537 423 V N 0.824 120.405 119.914 -0.555 0.000 2.407 423 V HA -0.189 3.932 4.120 0.002 0.000 0.248 423 V C 2.658 178.574 176.094 -0.297 0.000 1.055 423 V CA 2.108 63.954 62.300 -0.757 0.000 1.049 423 V CB -0.397 30.988 31.823 -0.731 0.000 0.662 423 V HN 0.414 nan 8.190 nan 0.000 0.455 424 M N 0.723 120.175 119.600 -0.247 0.000 2.067 424 M HA -0.193 4.289 4.480 0.002 0.000 0.260 424 M C 2.099 178.338 176.300 -0.103 0.000 1.069 424 M CA 2.242 57.441 55.300 -0.168 0.000 1.117 424 M CB -0.750 31.695 32.600 -0.257 0.000 1.334 424 M HN 0.418 nan 8.290 nan 0.000 0.407 425 E N -0.705 119.438 120.200 -0.095 0.000 2.051 425 E HA -0.174 4.178 4.350 0.002 0.000 0.192 425 E C 1.850 178.443 176.600 -0.013 0.000 0.991 425 E CA 1.427 57.802 56.400 -0.042 0.000 0.799 425 E CB -0.267 29.505 29.700 0.120 0.000 0.748 425 E HN 0.605 nan 8.360 nan 0.000 0.449 426 A N 1.002 123.833 122.820 0.019 0.000 1.933 426 A HA -0.077 4.244 4.320 0.002 0.000 0.218 426 A C 2.368 179.979 177.584 0.044 0.000 1.175 426 A CA 1.733 53.825 52.037 0.091 0.000 0.628 426 A CB -0.722 18.421 19.000 0.238 0.000 0.814 426 A HN 0.422 nan 8.150 nan 0.000 0.444 427 A N -0.286 122.543 122.820 0.015 0.000 1.898 427 A HA 0.019 4.340 4.320 0.002 0.000 0.216 427 A C 2.108 179.596 177.584 -0.160 0.000 1.181 427 A CA 1.370 53.384 52.037 -0.039 0.000 0.620 427 A CB -0.546 18.487 19.000 0.055 0.000 0.819 427 A HN 0.463 nan 8.150 nan 0.000 0.442 428 L N -1.120 119.993 121.223 -0.183 0.000 2.201 428 L HA -0.136 4.205 4.340 0.002 0.000 0.212 428 L C 2.772 179.525 176.870 -0.195 0.000 1.105 428 L CA 0.982 55.634 54.840 -0.313 0.000 0.775 428 L CB -0.407 41.215 42.059 -0.730 0.000 0.913 428 L HN 0.354 nan 8.230 nan 0.000 0.440 429 R N -0.775 119.681 120.500 -0.074 0.000 2.092 429 R HA -0.081 4.261 4.340 0.002 0.000 0.231 429 R C 2.422 178.685 176.300 -0.063 0.000 1.119 429 R CA 1.493 57.621 56.100 0.047 0.000 0.970 429 R CB -0.206 30.157 30.300 0.104 0.000 0.864 429 R HN 0.222 nan 8.270 nan 0.000 0.440 430 S N 0.253 115.813 115.700 -0.233 0.000 2.421 430 S HA 0.052 4.523 4.470 0.002 0.000 0.224 430 S C 1.922 175.886 174.600 -1.059 0.000 1.035 430 S CA 0.722 58.495 58.200 -0.711 0.000 0.953 430 S CB 0.280 63.035 63.200 -0.741 0.000 0.810 430 S HN 0.417 nan 8.310 nan 0.000 0.497 431 A N 1.586 124.053 122.820 -0.589 0.000 1.969 431 A HA -0.003 4.319 4.320 0.002 0.000 0.218 431 A C 1.984 179.413 177.584 -0.260 0.000 1.169 431 A CA 1.264 53.052 52.037 -0.414 0.000 0.635 431 A CB -0.301 18.506 19.000 -0.322 0.000 0.810 431 A HN 0.374 nan 8.150 nan 0.000 0.445 432 K N -0.674 119.606 120.400 -0.199 0.000 2.167 432 K HA -0.115 4.206 4.320 0.002 0.000 0.203 432 K C 1.107 177.673 176.600 -0.056 0.000 1.052 432 K CA 1.303 57.544 56.287 -0.077 0.000 0.956 432 K CB -0.069 32.437 32.500 0.010 0.000 0.735 432 K HN 0.348 nan 8.250 nan 0.000 0.451 433 D N -0.147 120.181 120.400 -0.120 0.000 2.149 433 D HA -0.113 4.529 4.640 0.002 0.000 0.201 433 D C 1.556 177.889 176.300 0.056 0.000 0.972 433 D CA 0.955 54.928 54.000 -0.044 0.000 0.835 433 D CB 0.001 40.763 40.800 -0.064 0.000 0.966 433 D HN 0.092 nan 8.370 nan 0.000 0.476 434 F N 0.984 120.834 119.950 -0.167 0.000 2.128 434 F HA 0.122 4.650 4.527 0.002 0.000 0.295 434 F C 2.457 178.195 175.800 -0.103 0.000 1.100 434 F CA 0.438 58.341 58.000 -0.161 0.000 1.260 434 F CB -1.297 37.589 39.000 -0.191 0.000 1.009 434 F HN -0.079 nan 8.300 nan 0.000 0.476 435 A N -0.091 122.789 122.820 0.100 0.000 1.930 435 A HA -0.150 4.171 4.320 0.002 0.000 0.217 435 A C 1.888 179.490 177.584 0.030 0.000 1.175 435 A CA 1.490 53.547 52.037 0.032 0.000 0.627 435 A CB -0.703 18.283 19.000 -0.022 0.000 0.815 435 A HN 0.441 nan 8.150 nan 0.000 0.443 436 E N -0.105 120.116 120.200 0.035 0.000 2.479 436 E HA 0.010 4.361 4.350 0.002 0.000 0.193 436 E C -0.299 176.325 176.600 0.040 0.000 1.049 436 E CA 0.135 56.556 56.400 0.035 0.000 0.870 436 E CB -0.249 29.473 29.700 0.036 0.000 0.944 436 E HN 0.871 nan 8.360 nan 0.000 0.492 437 N N 0.423 119.154 118.700 0.050 0.000 2.698 437 N HA -0.268 4.474 4.740 0.002 0.000 0.258 437 N C -0.759 174.784 175.510 0.055 0.000 0.978 437 N CA 0.788 53.869 53.050 0.053 0.000 0.777 437 N CB -1.219 37.284 38.487 0.027 0.000 0.907 437 N HN 0.201 nan 8.380 nan 0.000 0.543 438 A N -0.304 122.556 122.820 0.067 0.000 2.486 438 A HA 0.766 5.087 4.320 0.002 0.000 0.289 438 A C -0.605 177.034 177.584 0.092 0.000 1.176 438 A CA -0.781 51.296 52.037 0.066 0.000 0.757 438 A CB 1.343 20.374 19.000 0.051 0.000 1.337 438 A HN 0.233 nan 8.150 nan 0.000 0.423 439 E N 1.473 121.724 120.200 0.085 0.000 2.256 439 E HA 0.352 4.704 4.350 0.002 0.000 0.243 439 E C -1.164 175.478 176.600 0.070 0.000 0.925 439 E CA -0.055 56.404 56.400 0.100 0.000 0.748 439 E CB 0.929 30.683 29.700 0.088 0.000 1.206 439 E HN 0.519 nan 8.360 nan 0.000 0.428 440 L N 1.920 123.186 121.223 0.072 0.000 2.349 440 L HA 0.145 4.486 4.340 0.002 0.000 0.275 440 L C 1.751 178.646 176.870 0.043 0.000 1.115 440 L CA -0.193 54.678 54.840 0.052 0.000 0.820 440 L CB 0.820 42.913 42.059 0.056 0.000 1.135 440 L HN 0.369 nan 8.230 nan 0.000 0.445 441 E N 1.606 121.821 120.200 0.025 0.000 2.051 441 E HA -0.135 4.216 4.350 0.002 0.000 0.189 441 E C 0.214 176.814 176.600 0.001 0.000 0.979 441 E CA 0.726 57.134 56.400 0.014 0.000 0.803 441 E CB 0.212 29.916 29.700 0.007 0.000 0.761 441 E HN 0.637 nan 8.360 nan 0.000 0.451 442 D N -0.467 119.924 120.400 -0.016 0.000 2.317 442 D HA 0.073 4.715 4.640 0.002 0.000 0.252 442 D C 0.705 176.967 176.300 -0.064 0.000 1.174 442 D CA 0.097 54.064 54.000 -0.056 0.000 0.866 442 D CB 0.577 41.325 40.800 -0.087 0.000 1.127 442 D HN 0.350 nan 8.370 nan 0.000 0.467 443 I N -0.415 120.115 120.570 -0.067 0.000 4.338 443 I HA 0.350 4.521 4.170 0.002 0.000 0.329 443 I C -0.274 175.817 176.117 -0.043 0.000 1.378 443 I CA -0.518 60.785 61.300 0.004 0.000 1.170 443 I CB 0.247 38.293 38.000 0.076 0.000 1.206 443 I HN 0.113 nan 8.210 nan 0.000 0.432 444 E N 1.683 121.775 120.200 -0.181 0.000 2.167 444 E HA 0.286 4.637 4.350 0.002 0.000 0.284 444 E C -1.484 174.915 176.600 -0.335 0.000 1.016 444 E CA -0.548 55.775 56.400 -0.129 0.000 0.817 444 E CB 1.023 30.674 29.700 -0.083 0.000 1.080 444 E HN 0.276 nan 8.360 nan 0.000 0.397 445 Y N 2.485 122.793 120.300 0.013 0.000 2.806 445 Y HA 0.168 4.719 4.550 0.002 0.000 0.364 445 Y C 1.028 176.918 175.900 -0.016 0.000 1.101 445 Y CA -0.383 57.718 58.100 0.002 0.000 1.256 445 Y CB 0.372 38.840 38.460 0.012 0.000 1.363 445 Y HN 0.420 nan 8.280 nan 0.000 0.592 446 K N 0.499 120.908 120.400 0.014 0.000 2.280 446 K HA -0.193 4.129 4.320 0.002 0.000 0.202 446 K C 2.049 178.635 176.600 -0.023 0.000 1.047 446 K CA 1.187 57.455 56.287 -0.031 0.000 0.942 446 K CB 0.182 32.640 32.500 -0.069 0.000 0.739 446 K HN 0.604 nan 8.250 nan 0.000 0.457 447 Q N 0.638 120.444 119.800 0.011 0.000 2.369 447 Q HA -0.077 4.265 4.340 0.002 0.000 0.206 447 Q C 1.662 177.663 176.000 0.002 0.000 0.963 447 Q CA 1.387 57.193 55.803 0.006 0.000 0.894 447 Q CB -0.200 28.553 28.738 0.025 0.000 0.965 447 Q HN 0.330 nan 8.270 nan 0.000 0.475 448 V N -2.112 117.815 119.914 0.022 0.000 3.647 448 V HA 0.285 4.407 4.120 0.002 0.000 0.279 448 V C 0.760 176.835 176.094 -0.031 0.000 1.314 448 V CA -0.345 61.943 62.300 -0.020 0.000 1.125 448 V CB -0.422 31.386 31.823 -0.026 0.000 0.907 448 V HN 0.040 nan 8.190 nan 0.000 0.434 449 R N 1.033 121.517 120.500 -0.026 0.000 2.532 449 R HA 0.712 5.053 4.340 0.002 0.000 0.272 449 R C 0.540 176.798 176.300 -0.069 0.000 1.032 449 R CA 0.366 56.439 56.100 -0.046 0.000 1.089 449 R CB 1.196 31.411 30.300 -0.143 0.000 1.098 449 R HN 0.623 nan 8.270 nan 0.000 0.526 450 G N 0.194 108.960 108.800 -0.057 0.000 2.525 450 G HA2 -0.176 3.785 3.960 0.002 0.000 0.685 450 G HA3 -0.176 3.785 3.960 0.002 0.000 0.685 450 G C -0.117 174.760 174.900 -0.038 0.000 1.290 450 G CA -0.937 44.130 45.100 -0.055 0.000 0.915 450 G HN 0.484 nan 8.290 nan 0.000 0.548 451 L N 0.521 121.725 121.223 -0.033 0.000 2.611 451 L HA 0.200 4.541 4.340 0.002 0.000 0.229 451 L C 0.890 177.745 176.870 -0.025 0.000 1.137 451 L CA -0.427 54.400 54.840 -0.022 0.000 0.901 451 L CB -0.456 41.596 42.059 -0.012 0.000 1.098 451 L HN 0.339 nan 8.230 nan 0.000 0.456 452 N N 0.988 119.663 118.700 -0.040 0.000 2.492 452 N HA 0.029 4.770 4.740 0.002 0.000 0.262 452 N C 1.237 176.709 175.510 -0.062 0.000 1.202 452 N CA 0.513 53.537 53.050 -0.043 0.000 0.926 452 N CB 1.548 40.006 38.487 -0.050 0.000 1.078 452 N HN 0.066 nan 8.380 nan 0.000 0.454 453 G N 1.614 110.385 108.800 -0.048 0.000 2.418 453 G HA2 -0.085 3.876 3.960 0.002 0.000 0.217 453 G HA3 -0.085 3.876 3.960 0.002 0.000 0.217 453 G C 0.407 175.220 174.900 -0.145 0.000 1.158 453 G CA 0.669 45.725 45.100 -0.073 0.000 0.771 453 G HN 0.583 nan 8.290 nan 0.000 0.545 454 I N 0.230 120.720 120.570 -0.133 0.000 2.468 454 I HA 0.344 4.516 4.170 0.002 0.000 0.285 454 I C -0.904 175.116 176.117 -0.161 0.000 1.039 454 I CA -0.518 60.663 61.300 -0.198 0.000 1.074 454 I CB 2.420 40.309 38.000 -0.184 0.000 1.228 454 I HN -0.132 nan 8.210 nan 0.000 0.436 455 K N 6.345 126.626 120.400 -0.199 0.000 2.270 455 K HA 0.602 4.924 4.320 0.002 0.000 0.255 455 K C -0.789 175.721 176.600 -0.150 0.000 0.936 455 K CA -0.740 55.461 56.287 -0.142 0.000 0.809 455 K CB 2.281 34.703 32.500 -0.129 0.000 1.131 455 K HN 0.645 nan 8.250 nan 0.000 0.427 456 E N 1.050 121.207 120.200 -0.071 0.000 2.410 456 E HA 0.834 5.185 4.350 0.002 0.000 0.269 456 E C -1.483 175.126 176.600 0.015 0.000 0.937 456 E CA -1.343 55.045 56.400 -0.020 0.000 0.793 456 E CB 2.061 31.807 29.700 0.077 0.000 1.314 456 E HN 0.511 nan 8.360 nan 0.000 0.447 457 A N 0.907 123.757 122.820 0.050 0.000 2.605 457 A HA 0.457 4.779 4.320 0.002 0.000 0.294 457 A C -1.602 176.028 177.584 0.076 0.000 1.062 457 A CA -0.724 51.349 52.037 0.059 0.000 0.682 457 A CB 1.861 20.904 19.000 0.072 0.000 1.278 457 A HN 0.693 nan 8.150 nan 0.000 0.410 458 E N 1.017 121.256 120.200 0.065 0.000 2.151 458 E HA 0.593 4.945 4.350 0.002 0.000 0.275 458 E C -1.337 175.317 176.600 0.091 0.000 0.936 458 E CA -0.465 55.970 56.400 0.058 0.000 0.777 458 E CB 1.393 31.104 29.700 0.018 0.000 1.108 458 E HN 0.466 nan 8.360 nan 0.000 0.401 459 V N 3.688 123.671 119.914 0.115 0.000 2.513 459 V HA 0.282 4.403 4.120 0.002 0.000 0.299 459 V C -0.401 175.777 176.094 0.140 0.000 1.035 459 V CA -0.862 61.533 62.300 0.159 0.000 0.889 459 V CB 1.703 33.620 31.823 0.157 0.000 0.988 459 V HN 0.703 nan 8.190 nan 0.000 0.440 460 E N 3.760 124.036 120.200 0.126 0.000 2.109 460 E HA 0.614 4.965 4.350 0.002 0.000 0.278 460 E C -1.166 175.518 176.600 0.140 0.000 0.954 460 E CA -0.057 56.400 56.400 0.095 0.000 0.779 460 E CB 0.906 30.635 29.700 0.049 0.000 1.093 460 E HN 0.581 nan 8.360 nan 0.000 0.401 461 I N 4.073 124.773 120.570 0.216 0.000 2.466 461 I HA 0.274 4.446 4.170 0.002 0.000 0.289 461 I C -0.014 176.214 176.117 0.185 0.000 1.026 461 I CA -0.860 60.545 61.300 0.175 0.000 1.078 461 I CB 1.589 39.652 38.000 0.104 0.000 1.249 461 I HN 0.658 nan 8.210 nan 0.000 0.429 462 N N 5.140 123.899 118.700 0.100 0.000 2.714 462 N HA -0.231 4.511 4.740 0.002 0.000 0.252 462 N C -0.239 175.307 175.510 0.061 0.000 1.014 462 N CA 0.392 53.487 53.050 0.076 0.000 0.735 462 N CB -0.798 37.736 38.487 0.079 0.000 0.924 462 N HN 0.758 nan 8.380 nan 0.000 0.540 463 N N -1.411 117.316 118.700 0.044 0.000 2.708 463 N HA -0.196 4.545 4.740 0.002 0.000 0.249 463 N C -1.236 174.261 175.510 -0.020 0.000 1.097 463 N CA 1.046 54.103 53.050 0.012 0.000 0.710 463 N CB -0.740 37.751 38.487 0.008 0.000 1.032 463 N HN 0.537 nan 8.380 nan 0.000 0.551 464 N N 0.704 119.387 118.700 -0.029 0.000 2.240 464 N HA 0.332 5.073 4.740 0.002 0.000 0.302 464 N C -0.430 174.867 175.510 -0.354 0.000 1.106 464 N CA -0.494 52.446 53.050 -0.184 0.000 0.778 464 N CB 1.544 39.941 38.487 -0.149 0.000 1.431 464 N HN 0.034 nan 8.380 nan 0.000 0.479 465 K N 1.192 121.280 120.400 -0.520 0.000 2.183 465 K HA 0.459 4.780 4.320 0.002 0.000 0.274 465 K C -1.046 175.057 176.600 -0.828 0.000 1.009 465 K CA -0.233 55.781 56.287 -0.456 0.000 0.888 465 K CB 0.631 32.977 32.500 -0.256 0.000 1.078 465 K HN 0.410 nan 8.250 nan 0.000 0.459 466 Y N 0.628 120.853 120.300 -0.125 0.000 2.499 466 Y HA 0.370 4.922 4.550 0.002 0.000 0.347 466 Y C -0.156 175.763 175.900 0.032 0.000 0.987 466 Y CA -1.110 56.886 58.100 -0.172 0.000 1.044 466 Y CB 1.913 40.203 38.460 -0.284 0.000 1.245 466 Y HN 0.525 nan 8.280 nan 0.000 0.461 467 N N 1.953 120.859 118.700 0.343 0.000 2.362 467 N HA 0.633 5.374 4.740 0.002 0.000 0.298 467 N C -1.294 174.372 175.510 0.260 0.000 1.048 467 N CA -0.498 52.641 53.050 0.149 0.000 0.858 467 N CB 2.583 40.970 38.487 -0.167 0.000 1.218 467 N HN 0.452 nan 8.380 nan 0.000 0.488 468 V N -1.731 118.326 119.914 0.240 0.000 2.876 468 V HA 1.001 5.122 4.120 0.002 0.000 0.312 468 V C -0.596 175.539 176.094 0.067 0.000 1.085 468 V CA -1.009 61.390 62.300 0.166 0.000 0.945 468 V CB 1.474 33.330 31.823 0.055 0.000 1.017 468 V HN 0.742 nan 8.190 nan 0.000 0.428 469 A N 2.656 125.341 122.820 -0.225 0.000 2.435 469 A HA 0.942 5.264 4.320 0.002 0.000 0.304 469 A C -1.010 176.263 177.584 -0.518 0.000 1.064 469 A CA -0.757 51.010 52.037 -0.450 0.000 0.727 469 A CB 2.189 20.627 19.000 -0.937 0.000 1.284 469 A HN 1.498 nan 8.150 nan 0.000 0.415 470 V N 3.172 122.807 119.914 -0.465 0.000 2.444 470 V HA 0.386 4.508 4.120 0.002 0.000 0.294 470 V C -0.823 174.992 176.094 -0.465 0.000 1.022 470 V CA -0.471 61.566 62.300 -0.439 0.000 0.850 470 V CB 1.410 33.048 31.823 -0.309 0.000 0.992 470 V HN 0.685 nan 8.190 nan 0.000 0.426 471 I N 4.007 124.270 120.570 -0.511 0.000 2.328 471 I HA 0.324 4.495 4.170 0.002 0.000 0.287 471 I C 0.397 176.269 176.117 -0.409 0.000 1.012 471 I CA -0.081 60.919 61.300 -0.499 0.000 1.195 471 I CB 1.059 38.706 38.000 -0.589 0.000 1.350 471 I HN 0.701 nan 8.210 nan 0.000 0.464 472 N N 5.850 124.339 118.700 -0.351 0.000 2.645 472 N HA 0.433 5.174 4.740 0.002 0.000 0.233 472 N C 0.093 175.297 175.510 -0.510 0.000 1.058 472 N CA 0.048 52.899 53.050 -0.332 0.000 0.942 472 N CB 0.566 38.918 38.487 -0.226 0.000 1.210 472 N HN 0.929 nan 8.380 nan 0.000 0.512 473 G N 1.289 109.764 108.800 -0.542 0.000 2.788 473 G HA2 -0.123 3.839 3.960 0.002 0.000 0.686 473 G HA3 -0.123 3.839 3.960 0.002 0.000 0.686 473 G C 0.501 175.131 174.900 -0.450 0.000 1.147 473 G CA -0.332 44.312 45.100 -0.761 0.000 0.755 473 G HN 0.622 nan 8.290 nan 0.000 0.634 474 A N 1.049 123.714 122.820 -0.258 0.000 1.972 474 A HA 0.174 4.495 4.320 0.002 0.000 0.219 474 A C 2.760 180.261 177.584 -0.138 0.000 1.169 474 A CA 2.835 54.754 52.037 -0.197 0.000 0.635 474 A CB -0.657 18.275 19.000 -0.113 0.000 0.810 474 A HN 2.321 nan 8.150 nan 0.000 0.446 475 S N 0.534 116.263 115.700 0.048 0.000 2.399 475 S HA -0.156 4.315 4.470 0.002 0.000 0.231 475 S C 1.591 176.266 174.600 0.126 0.000 1.022 475 S CA 1.244 59.558 58.200 0.190 0.000 0.983 475 S CB -0.564 62.770 63.200 0.223 0.000 0.803 475 S HN 0.594 nan 8.310 nan 0.000 0.480 476 N N 1.388 120.081 118.700 -0.012 0.000 2.409 476 N HA 0.087 4.829 4.740 0.002 0.000 0.179 476 N C 1.673 177.140 175.510 -0.072 0.000 1.032 476 N CA 0.529 53.550 53.050 -0.049 0.000 0.898 476 N CB -0.381 38.016 38.487 -0.150 0.000 0.971 476 N HN 0.338 nan 8.380 nan 0.000 0.441 477 L N -0.004 121.121 121.223 -0.163 0.000 2.072 477 L HA -0.038 4.303 4.340 0.002 0.000 0.205 477 L C 1.591 178.435 176.870 -0.043 0.000 1.079 477 L CA 1.356 56.085 54.840 -0.185 0.000 0.752 477 L CB -0.776 41.069 42.059 -0.357 0.000 0.906 477 L HN -0.087 nan 8.230 nan 0.000 0.436 478 F N 1.082 121.057 119.950 0.041 0.000 2.134 478 F HA -0.224 4.304 4.527 0.002 0.000 0.299 478 F C 2.747 178.588 175.800 0.068 0.000 1.097 478 F CA 1.769 59.817 58.000 0.079 0.000 1.264 478 F CB -0.757 38.264 39.000 0.034 0.000 1.001 478 F HN 0.117 nan 8.300 nan 0.000 0.479 479 K N -0.470 120.083 120.400 0.253 0.000 2.057 479 K HA -0.234 4.087 4.320 0.002 0.000 0.207 479 K C 2.276 178.979 176.600 0.170 0.000 1.049 479 K CA 1.435 57.823 56.287 0.169 0.000 0.931 479 K CB -0.551 32.024 32.500 0.125 0.000 0.714 479 K HN 0.168 nan 8.250 nan 0.000 0.440 480 F N 1.567 121.499 119.950 -0.030 0.000 2.095 480 F HA -0.244 4.284 4.527 0.002 0.000 0.298 480 F C 1.975 177.745 175.800 -0.050 0.000 1.104 480 F CA 1.494 59.450 58.000 -0.075 0.000 1.232 480 F CB -0.210 38.691 39.000 -0.165 0.000 0.987 480 F HN 0.028 nan 8.300 nan 0.000 0.475 481 M N 0.392 119.924 119.600 -0.113 0.000 2.081 481 M HA -0.140 4.342 4.480 0.002 0.000 0.261 481 M C 2.155 178.425 176.300 -0.050 0.000 1.075 481 M CA 1.634 56.800 55.300 -0.224 0.000 1.133 481 M CB -1.461 30.974 32.600 -0.275 0.000 1.330 481 M HN 0.067 nan 8.290 nan 0.000 0.414 482 K N -0.125 120.330 120.400 0.091 0.000 2.152 482 K HA -0.068 4.253 4.320 0.002 0.000 0.206 482 K C 2.056 178.685 176.600 0.049 0.000 1.048 482 K CA 1.444 57.792 56.287 0.102 0.000 0.933 482 K CB -0.200 32.380 32.500 0.133 0.000 0.721 482 K HN 0.193 nan 8.250 nan 0.000 0.447 483 S N -0.445 115.277 115.700 0.036 0.000 2.474 483 S HA -0.025 4.446 4.470 0.002 0.000 0.235 483 S C 1.326 175.924 174.600 -0.003 0.000 0.997 483 S CA 0.949 59.164 58.200 0.026 0.000 0.949 483 S CB 0.033 63.261 63.200 0.046 0.000 0.766 483 S HN 0.636 nan 8.310 nan 0.000 0.517 484 G N 0.910 109.681 108.800 -0.049 0.000 2.148 484 G HA2 -0.323 3.639 3.960 0.002 0.000 0.254 484 G HA3 -0.323 3.639 3.960 0.002 0.000 0.254 484 G C 0.761 175.608 174.900 -0.089 0.000 0.981 484 G CA 0.603 45.662 45.100 -0.068 0.000 0.670 484 G HN 0.461 nan 8.290 nan 0.000 0.528 485 M N -0.657 118.881 119.600 -0.102 0.000 2.202 485 M HA -0.031 4.451 4.480 0.002 0.000 0.262 485 M C 2.475 178.725 176.300 -0.082 0.000 1.063 485 M CA 1.971 57.266 55.300 -0.009 0.000 1.097 485 M CB -0.316 32.391 32.600 0.178 0.000 1.382 485 M HN 0.406 nan 8.290 nan 0.000 0.413 486 I N 1.438 121.636 120.570 -0.620 0.000 2.399 486 I HA -0.296 3.876 4.170 0.002 0.000 0.254 486 I C 1.396 177.498 176.117 -0.026 0.000 1.146 486 I CA 1.684 62.654 61.300 -0.550 0.000 1.412 486 I CB -0.282 37.233 38.000 -0.807 0.000 1.076 486 I HN 0.290 nan 8.210 nan 0.000 0.432 487 N N 0.340 119.011 118.700 -0.048 0.000 2.280 487 N HA 0.025 4.766 4.740 0.002 0.000 0.192 487 N C 1.053 176.562 175.510 -0.001 0.000 1.109 487 N CA 0.237 53.282 53.050 -0.010 0.000 0.855 487 N CB 0.043 38.518 38.487 -0.020 0.000 0.974 487 N HN 0.558 nan 8.380 nan 0.000 0.482 488 E N 0.898 121.113 120.200 0.026 0.000 2.482 488 E HA -0.008 4.343 4.350 0.002 0.000 0.196 488 E C 0.072 176.639 176.600 -0.055 0.000 1.047 488 E CA 0.586 56.990 56.400 0.007 0.000 0.869 488 E CB 0.221 29.949 29.700 0.046 0.000 0.836 488 E HN 0.454 nan 8.360 nan 0.000 0.520 489 K N -0.996 119.329 120.400 -0.125 0.000 2.711 489 K HA 0.219 4.540 4.320 0.002 0.000 0.294 489 K C -1.062 175.328 176.600 -0.350 0.000 1.037 489 K CA -0.928 55.207 56.287 -0.254 0.000 0.858 489 K CB 0.667 32.951 32.500 -0.360 0.000 1.521 489 K HN -0.326 nan 8.250 nan 0.000 0.386 490 Q N 1.739 121.329 119.800 -0.350 0.000 2.323 490 Q HA 0.223 4.564 4.340 0.002 0.000 0.257 490 Q C -1.405 174.171 176.000 -0.707 0.000 1.022 490 Q CA 0.080 55.651 55.803 -0.387 0.000 0.919 490 Q CB 0.102 28.654 28.738 -0.309 0.000 1.220 490 Q HN 0.462 nan 8.270 nan 0.000 0.427 491 Y N 2.510 122.597 120.300 -0.355 0.000 2.304 491 Y HA 0.096 4.648 4.550 0.002 0.000 0.328 491 Y C 1.508 177.059 175.900 -0.581 0.000 1.123 491 Y CA -0.022 57.854 58.100 -0.374 0.000 1.218 491 Y CB 0.915 39.279 38.460 -0.160 0.000 1.207 491 Y HN 0.614 nan 8.280 nan 0.000 0.495 492 H N 2.034 121.080 119.070 -0.039 0.000 2.506 492 H HA 0.089 4.647 4.556 0.002 0.000 0.289 492 H C -0.648 174.758 175.328 0.130 0.000 1.009 492 H CA 0.670 56.597 56.048 -0.202 0.000 1.303 492 H CB 0.701 30.260 29.762 -0.337 0.000 1.453 492 H HN 0.412 nan 8.280 nan 0.000 0.526 493 F N 1.389 121.349 119.950 0.016 0.000 2.562 493 F HA 0.485 5.013 4.527 0.002 0.000 0.319 493 F C -1.503 174.198 175.800 -0.165 0.000 1.154 493 F CA -1.575 56.385 58.000 -0.067 0.000 0.931 493 F CB 0.954 39.926 39.000 -0.047 0.000 1.198 493 F HN -0.184 nan 8.300 nan 0.000 0.444 494 I N 5.273 125.512 120.570 -0.552 0.000 2.447 494 I HA 0.291 4.462 4.170 0.002 0.000 0.287 494 I C -0.506 175.209 176.117 -0.669 0.000 1.023 494 I CA -0.718 60.188 61.300 -0.658 0.000 1.083 494 I CB 1.969 39.582 38.000 -0.644 0.000 1.245 494 I HN 0.544 nan 8.210 nan 0.000 0.434 495 E N 6.316 126.079 120.200 -0.729 0.000 2.259 495 E HA 0.510 4.861 4.350 0.002 0.000 0.281 495 E C -1.550 174.724 176.600 -0.542 0.000 1.027 495 E CA -0.436 55.610 56.400 -0.589 0.000 0.838 495 E CB 1.549 30.922 29.700 -0.544 0.000 1.066 495 E HN 0.371 nan 8.360 nan 0.000 0.401 496 V N 5.754 125.327 119.914 -0.568 0.000 2.577 496 V HA 0.378 4.499 4.120 0.002 0.000 0.303 496 V C -0.368 175.436 176.094 -0.484 0.000 1.042 496 V CA -0.855 60.997 62.300 -0.746 0.000 0.872 496 V CB 1.703 32.568 31.823 -1.597 0.000 0.998 496 V HN 0.769 nan 8.190 nan 0.000 0.423 497 M N 2.612 121.995 119.600 -0.362 0.000 2.465 497 M HA 0.570 5.051 4.480 0.002 0.000 0.316 497 M C 0.809 176.995 176.300 -0.190 0.000 1.121 497 M CA -0.459 54.718 55.300 -0.205 0.000 0.934 497 M CB 1.845 34.337 32.600 -0.181 0.000 1.692 497 M HN 0.718 nan 8.290 nan 0.000 0.444 498 A N 1.421 124.190 122.820 -0.084 0.000 1.970 498 A HA 0.071 4.392 4.320 0.002 0.000 0.216 498 A C 0.596 178.126 177.584 -0.090 0.000 1.170 498 A CA 0.671 52.665 52.037 -0.072 0.000 0.645 498 A CB -0.127 18.875 19.000 0.004 0.000 0.816 498 A HN 0.779 nan 8.150 nan 0.000 0.447 499 C N 0.976 120.232 119.300 -0.073 0.000 2.350 499 C HA 0.432 4.893 4.460 0.002 0.000 0.348 499 C C 0.230 175.180 174.990 -0.066 0.000 1.260 499 C CA -0.970 58.033 59.018 -0.026 0.000 1.966 499 C CB -0.449 27.284 27.740 -0.012 0.000 2.380 499 C HN 0.514 nan 8.230 nan 0.000 0.535 500 H N 1.323 120.353 119.070 -0.065 0.000 2.929 500 H HA 0.277 4.835 4.556 0.002 0.000 0.317 500 H C 1.282 176.576 175.328 -0.056 0.000 1.031 500 H CA 1.736 57.744 56.048 -0.066 0.000 1.466 500 H CB 0.531 30.256 29.762 -0.061 0.000 1.482 500 H HN 1.141 nan 8.280 nan 0.000 0.561 501 G N 2.337 111.151 108.800 0.024 0.000 2.234 501 G HA2 -0.189 3.773 3.960 0.002 0.000 0.235 501 G HA3 -0.189 3.773 3.960 0.002 0.000 0.235 501 G C 0.655 175.546 174.900 -0.015 0.000 0.997 501 G CA 0.167 45.272 45.100 0.008 0.000 0.623 501 G HN 1.346 nan 8.290 nan 0.000 0.514 502 G N -1.923 106.853 108.800 -0.041 0.000 2.500 502 G HA2 0.053 4.015 3.960 0.002 0.000 0.209 502 G HA3 0.053 4.015 3.960 0.002 0.000 0.209 502 G C 0.977 175.858 174.900 -0.031 0.000 1.283 502 G CA 0.490 45.559 45.100 -0.052 0.000 0.960 502 G HN 1.266 nan 8.290 nan 0.000 0.528 503 C N 0.426 119.710 119.300 -0.027 0.000 2.419 503 C HA 0.050 4.512 4.460 0.002 0.000 0.281 503 C C 3.158 178.139 174.990 -0.014 0.000 1.336 503 C CA 1.995 61.003 59.018 -0.016 0.000 1.770 503 C CB -1.685 26.052 27.740 -0.005 0.000 1.929 503 C HN 1.270 nan 8.230 nan 0.000 0.509 504 V N -0.210 119.699 119.914 -0.008 0.000 2.688 504 V HA -0.149 3.973 4.120 0.002 0.000 0.256 504 V C 1.358 177.453 176.094 0.001 0.000 1.084 504 V CA 2.274 64.575 62.300 0.001 0.000 1.103 504 V CB -0.862 30.971 31.823 0.016 0.000 0.688 504 V HN 0.774 nan 8.190 nan 0.000 0.480 505 N N 0.827 119.524 118.700 -0.005 0.000 2.389 505 N HA 0.264 5.005 4.740 0.002 0.000 0.260 505 N C 0.824 176.320 175.510 -0.023 0.000 1.191 505 N CA 0.287 53.331 53.050 -0.010 0.000 0.885 505 N CB 0.377 38.865 38.487 0.002 0.000 1.162 505 N HN 0.583 nan 8.380 nan 0.000 0.512 506 G N -0.882 107.900 108.800 -0.030 0.000 2.684 506 G HA2 0.181 4.143 3.960 0.002 0.000 0.255 506 G HA3 0.181 4.143 3.960 0.002 0.000 0.255 506 G C 0.988 175.852 174.900 -0.060 0.000 1.219 506 G CA -0.106 44.972 45.100 -0.038 0.000 0.901 506 G HN 0.219 nan 8.290 nan 0.000 0.548 507 G N -1.248 107.514 108.800 -0.064 0.000 2.650 507 G HA2 0.223 4.185 3.960 0.002 0.000 0.214 507 G HA3 0.223 4.185 3.960 0.002 0.000 0.214 507 G C 1.206 176.043 174.900 -0.105 0.000 1.136 507 G CA 0.992 46.040 45.100 -0.086 0.000 0.789 507 G HN 0.956 nan 8.290 nan 0.000 0.536 508 G N -0.730 108.016 108.800 -0.089 0.000 3.337 508 G HA2 0.241 4.202 3.960 0.002 0.000 0.246 508 G HA3 0.241 4.202 3.960 0.002 0.000 0.246 508 G C 0.602 175.445 174.900 -0.094 0.000 1.131 508 G CA -0.266 44.781 45.100 -0.088 0.000 0.773 508 G HN 0.207 nan 8.290 nan 0.000 0.544 509 Q N 0.616 120.350 119.800 -0.110 0.000 2.312 509 Q HA 0.234 4.575 4.340 0.002 0.000 0.236 509 Q C -2.404 173.516 176.000 -0.134 0.000 0.965 509 Q CA -1.921 53.824 55.803 -0.096 0.000 0.894 509 Q CB 1.014 29.710 28.738 -0.070 0.000 1.225 509 Q HN 0.027 nan 8.270 nan 0.000 0.478 510 P HA -0.060 nan 4.420 nan 0.000 0.262 510 P C -0.336 176.939 177.300 -0.042 0.000 1.182 510 P CA 0.457 63.526 63.100 -0.051 0.000 0.761 510 P CB 0.307 31.991 31.700 -0.027 0.000 0.795 511 H N 1.252 120.321 119.070 -0.000 0.000 2.836 511 H HA 0.022 4.580 4.556 0.002 0.000 0.368 511 H C 1.049 176.409 175.328 0.053 0.000 1.164 511 H CA 0.274 56.333 56.048 0.017 0.000 1.425 511 H CB 1.089 30.854 29.762 0.005 0.000 1.414 511 H HN 0.177 nan 8.280 nan 0.000 0.614 512 V N 1.659 121.694 119.914 0.202 0.000 3.359 512 V HA 0.033 4.154 4.120 0.002 0.000 0.245 512 V C 0.354 176.542 176.094 0.156 0.000 1.247 512 V CA 0.843 63.261 62.300 0.196 0.000 1.145 512 V CB -0.155 31.763 31.823 0.159 0.000 0.906 512 V HN 1.082 nan 8.190 nan 0.000 0.464 513 N N 0.257 119.028 118.700 0.117 0.000 4.145 513 N HA -0.122 4.619 4.740 0.002 0.000 0.312 513 N C -2.320 173.231 175.510 0.069 0.000 2.209 513 N CA 0.554 53.654 53.050 0.084 0.000 2.838 513 N CB -0.661 37.873 38.487 0.078 0.000 0.342 513 N HN 0.127 nan 8.380 nan 0.000 0.637 514 P HA -0.147 nan 4.420 nan 0.000 0.217 514 P C -0.164 177.163 177.300 0.044 0.000 1.148 514 P CA 1.667 64.797 63.100 0.049 0.000 0.828 514 P CB 0.057 31.797 31.700 0.067 0.000 0.783 515 K N -0.310 120.120 120.400 0.050 0.000 2.518 515 K HA 0.127 4.448 4.320 0.002 0.000 0.244 515 K C -0.026 176.598 176.600 0.041 0.000 1.232 515 K CA 0.078 56.389 56.287 0.039 0.000 1.189 515 K CB 0.194 32.719 32.500 0.042 0.000 1.737 515 K HN 0.043 nan 8.250 nan 0.000 0.333 516 D N -0.448 119.967 120.400 0.025 0.000 1.274 516 D HA -0.113 4.528 4.640 0.002 0.000 0.860 516 D C 0.921 177.180 176.300 -0.068 0.000 0.364 516 D CA 0.091 54.102 54.000 0.019 0.000 1.382 516 D CB -0.173 40.690 40.800 0.105 0.000 0.968 516 D HN 0.250 nan 8.370 nan 0.000 0.390 517 L N 2.245 123.442 121.223 -0.043 0.000 2.275 517 L HA 0.077 4.418 4.340 0.002 0.000 0.215 517 L C 1.887 178.715 176.870 -0.070 0.000 1.119 517 L CA 1.926 56.721 54.840 -0.075 0.000 0.790 517 L CB -0.218 41.826 42.059 -0.025 0.000 0.919 517 L HN -0.042 nan 8.230 nan 0.000 0.443 518 E N -0.461 119.716 120.200 -0.039 0.000 2.106 518 E HA -0.176 4.175 4.350 0.002 0.000 0.192 518 E C 2.021 178.591 176.600 -0.050 0.000 0.984 518 E CA 1.121 57.504 56.400 -0.028 0.000 0.806 518 E CB 0.078 29.774 29.700 -0.007 0.000 0.750 518 E HN 0.315 nan 8.360 nan 0.000 0.458 519 K N -0.956 119.404 120.400 -0.066 0.000 2.186 519 K HA 0.121 4.442 4.320 0.002 0.000 0.202 519 K C -0.103 176.426 176.600 -0.118 0.000 1.052 519 K CA 0.285 56.528 56.287 -0.074 0.000 0.965 519 K CB 0.537 33.004 32.500 -0.056 0.000 0.746 519 K HN -0.103 nan 8.250 nan 0.000 0.457 520 V N 1.960 121.754 119.914 -0.200 0.000 2.435 520 V HA 0.136 4.258 4.120 0.002 0.000 0.290 520 V C -0.781 175.184 176.094 -0.215 0.000 1.030 520 V CA -1.187 60.944 62.300 -0.282 0.000 0.881 520 V CB 1.621 33.053 31.823 -0.652 0.000 0.983 520 V HN 0.100 nan 8.190 nan 0.000 0.445 521 D N 3.839 124.150 120.400 -0.149 0.000 2.422 521 D HA 0.198 4.839 4.640 0.002 0.000 0.227 521 D C 0.798 177.037 176.300 -0.101 0.000 1.190 521 D CA 0.066 54.007 54.000 -0.099 0.000 0.905 521 D CB 0.903 41.668 40.800 -0.060 0.000 1.034 521 D HN 0.529 nan 8.370 nan 0.000 0.507 522 I N 3.157 123.660 120.570 -0.112 0.000 2.546 522 I HA -0.176 3.995 4.170 0.002 0.000 0.255 522 I C 1.919 178.031 176.117 -0.009 0.000 1.163 522 I CA 0.655 61.908 61.300 -0.079 0.000 1.457 522 I CB 0.345 38.297 38.000 -0.080 0.000 1.092 522 I HN 0.265 nan 8.210 nan 0.000 0.434 523 K N 0.396 120.790 120.400 -0.010 0.000 2.057 523 K HA -0.212 4.110 4.320 0.002 0.000 0.206 523 K C 2.116 178.734 176.600 0.029 0.000 1.050 523 K CA 1.143 57.438 56.287 0.013 0.000 0.935 523 K CB -0.095 32.410 32.500 0.009 0.000 0.715 523 K HN 0.176 nan 8.250 nan 0.000 0.439 524 K N 1.012 121.422 120.400 0.016 0.000 2.062 524 K HA -0.072 4.249 4.320 0.002 0.000 0.205 524 K C 2.042 178.674 176.600 0.052 0.000 1.051 524 K CA 0.797 57.102 56.287 0.030 0.000 0.941 524 K CB 0.028 32.531 32.500 0.005 0.000 0.719 524 K HN -0.049 nan 8.250 nan 0.000 0.440 525 V N 1.217 121.155 119.914 0.041 0.000 2.548 525 V HA -0.137 3.984 4.120 0.002 0.000 0.249 525 V C 2.111 178.265 176.094 0.102 0.000 1.055 525 V CA 1.431 63.773 62.300 0.070 0.000 1.065 525 V CB -0.278 31.578 31.823 0.055 0.000 0.681 525 V HN 0.319 nan 8.190 nan 0.000 0.462 526 R N -0.149 120.409 120.500 0.096 0.000 2.073 526 R HA 0.003 4.344 4.340 0.002 0.000 0.229 526 R C 2.366 178.716 176.300 0.083 0.000 1.120 526 R CA 1.332 57.488 56.100 0.094 0.000 0.967 526 R CB -0.522 29.826 30.300 0.080 0.000 0.862 526 R HN 0.547 nan 8.270 nan 0.000 0.436 527 A N 1.053 123.931 122.820 0.095 0.000 1.969 527 A HA -0.167 4.154 4.320 0.002 0.000 0.218 527 A C 2.152 179.865 177.584 0.214 0.000 1.169 527 A CA 1.788 53.905 52.037 0.133 0.000 0.635 527 A CB -0.497 18.626 19.000 0.205 0.000 0.810 527 A HN 0.434 nan 8.150 nan 0.000 0.445 528 S N -0.304 115.511 115.700 0.193 0.000 2.419 528 S HA -0.113 4.358 4.470 0.002 0.000 0.233 528 S C 1.693 176.393 174.600 0.166 0.000 1.016 528 S CA 1.275 59.597 58.200 0.202 0.000 0.974 528 S CB -0.870 62.407 63.200 0.128 0.000 0.786 528 S HN 0.238 nan 8.310 nan 0.000 0.492 529 V N 2.405 122.391 119.914 0.120 0.000 2.287 529 V HA -0.163 3.958 4.120 0.002 0.000 0.248 529 V C 2.545 178.687 176.094 0.080 0.000 1.053 529 V CA 1.995 64.353 62.300 0.098 0.000 1.027 529 V CB -0.851 31.019 31.823 0.078 0.000 0.646 529 V HN 0.510 nan 8.190 nan 0.000 0.447 530 L N -1.878 119.361 121.223 0.027 0.000 2.056 530 L HA -0.154 4.187 4.340 0.002 0.000 0.207 530 L C 2.537 179.349 176.870 -0.097 0.000 1.078 530 L CA 1.668 56.470 54.840 -0.064 0.000 0.749 530 L CB -0.814 41.136 42.059 -0.182 0.000 0.901 530 L HN 0.262 nan 8.230 nan 0.000 0.433 531 Y N 0.709 121.035 120.300 0.045 0.000 2.274 531 Y HA -0.169 4.382 4.550 0.002 0.000 0.290 531 Y C 2.566 178.466 175.900 0.000 0.000 1.145 531 Y CA 1.108 59.223 58.100 0.025 0.000 1.203 531 Y CB -0.495 37.972 38.460 0.013 0.000 0.984 531 Y HN 0.256 nan 8.280 nan 0.000 0.533 532 N N -0.225 118.567 118.700 0.154 0.000 2.270 532 N HA -0.138 4.603 4.740 0.002 0.000 0.181 532 N C 1.694 177.257 175.510 0.088 0.000 1.016 532 N CA 0.994 54.092 53.050 0.080 0.000 0.870 532 N CB -0.349 38.235 38.487 0.161 0.000 0.979 532 N HN 0.502 nan 8.380 nan 0.000 0.431 533 Q N 0.340 120.215 119.800 0.125 0.000 2.046 533 Q HA -0.160 4.182 4.340 0.002 0.000 0.200 533 Q C 1.366 177.439 176.000 0.121 0.000 0.975 533 Q CA 1.404 57.300 55.803 0.155 0.000 0.836 533 Q CB -0.129 28.715 28.738 0.176 0.000 0.896 533 Q HN 0.348 nan 8.270 nan 0.000 0.428 534 D N 0.745 121.197 120.400 0.086 0.000 2.104 534 D HA -0.236 4.406 4.640 0.002 0.000 0.194 534 D C 1.702 178.022 176.300 0.034 0.000 0.994 534 D CA 1.494 55.541 54.000 0.078 0.000 0.830 534 D CB -0.043 40.805 40.800 0.080 0.000 0.959 534 D HN 0.238 nan 8.370 nan 0.000 0.452 535 E N -1.568 118.606 120.200 -0.044 0.000 2.204 535 E HA -0.196 4.155 4.350 0.002 0.000 0.195 535 E C 1.219 177.689 176.600 -0.217 0.000 0.990 535 E CA 0.862 57.166 56.400 -0.159 0.000 0.821 535 E CB -0.087 29.453 29.700 -0.267 0.000 0.750 535 E HN 0.589 nan 8.360 nan 0.000 0.477 536 H N -1.289 117.819 119.070 0.062 0.000 2.551 536 H HA 0.155 4.712 4.556 0.002 0.000 0.271 536 H C -0.464 174.885 175.328 0.036 0.000 0.984 536 H CA -0.793 55.282 56.048 0.045 0.000 1.164 536 H CB 0.602 30.391 29.762 0.045 0.000 1.437 536 H HN 0.023 nan 8.280 nan 0.000 0.550 537 L N 1.235 122.528 121.223 0.115 0.000 2.350 537 L HA 0.072 4.414 4.340 0.002 0.000 0.275 537 L C 1.411 178.312 176.870 0.052 0.000 1.099 537 L CA 0.254 55.137 54.840 0.071 0.000 0.808 537 L CB 1.476 43.572 42.059 0.062 0.000 1.149 537 L HN 0.153 nan 8.230 nan 0.000 0.442 538 S N 1.099 116.819 115.700 0.034 0.000 2.395 538 S HA 0.024 4.495 4.470 0.002 0.000 0.225 538 S C 0.735 175.344 174.600 0.015 0.000 1.027 538 S CA 0.386 58.602 58.200 0.026 0.000 0.965 538 S CB -0.136 63.075 63.200 0.019 0.000 0.812 538 S HN 0.412 nan 8.310 nan 0.000 0.482 539 K N 1.518 121.924 120.400 0.010 0.000 2.234 539 K HA 0.435 4.756 4.320 0.002 0.000 0.277 539 K C 0.330 176.941 176.600 0.018 0.000 1.038 539 K CA -0.085 56.203 56.287 0.001 0.000 0.888 539 K CB 0.896 33.394 32.500 -0.002 0.000 1.091 539 K HN 0.169 nan 8.250 nan 0.000 0.467 540 R N 2.120 122.627 120.500 0.011 0.000 2.565 540 R HA 0.194 4.536 4.340 0.002 0.000 0.347 540 R C -0.494 175.824 176.300 0.030 0.000 1.010 540 R CA -0.143 55.979 56.100 0.037 0.000 1.126 540 R CB 0.637 30.963 30.300 0.044 0.000 1.331 540 R HN 0.282 nan 8.270 nan 0.000 0.552 541 K N -0.579 119.805 120.400 -0.027 0.000 2.443 541 K HA 0.326 4.648 4.320 0.002 0.000 0.252 541 K C 0.325 176.883 176.600 -0.070 0.000 0.933 541 K CA -0.379 55.872 56.287 -0.060 0.000 0.792 541 K CB 2.200 34.565 32.500 -0.226 0.000 1.185 541 K HN -0.196 nan 8.250 nan 0.000 0.425 542 S N 1.299 117.022 115.700 0.039 0.000 2.374 542 S HA -0.209 4.263 4.470 0.002 0.000 0.227 542 S C 1.632 176.271 174.600 0.066 0.000 1.037 542 S CA 1.616 59.850 58.200 0.057 0.000 1.024 542 S CB -0.464 62.791 63.200 0.092 0.000 0.861 542 S HN 0.740 nan 8.310 nan 0.000 0.456 543 H N 0.665 119.764 119.070 0.048 0.000 2.559 543 H HA 0.187 4.744 4.556 0.002 0.000 0.273 543 H C 1.040 176.405 175.328 0.063 0.000 1.000 543 H CA 0.828 56.928 56.048 0.086 0.000 1.195 543 H CB -0.345 29.577 29.762 0.267 0.000 1.368 543 H HN 0.511 nan 8.280 nan 0.000 0.592 544 E N 0.880 120.968 120.200 -0.185 0.000 2.472 544 E HA -0.012 4.339 4.350 0.002 0.000 0.196 544 E C 0.228 176.814 176.600 -0.024 0.000 1.033 544 E CA -0.329 55.996 56.400 -0.126 0.000 0.886 544 E CB 0.279 29.865 29.700 -0.189 0.000 0.944 544 E HN 0.502 nan 8.360 nan 0.000 0.492 545 N N 1.294 119.997 118.700 0.004 0.000 2.440 545 N HA -0.046 4.695 4.740 0.002 0.000 0.265 545 N C 0.773 176.332 175.510 0.081 0.000 1.239 545 N CA 0.025 53.105 53.050 0.050 0.000 0.909 545 N CB 0.793 39.307 38.487 0.046 0.000 1.066 545 N HN -0.165 nan 8.380 nan 0.000 0.474 546 T N 2.941 117.550 114.554 0.092 0.000 2.708 546 T HA -0.167 4.184 4.350 0.002 0.000 0.266 546 T C 1.835 176.627 174.700 0.153 0.000 1.037 546 T CA 1.459 63.620 62.100 0.103 0.000 1.146 546 T CB -0.265 68.652 68.868 0.082 0.000 0.865 546 T HN 0.737 nan 8.240 nan 0.000 0.435 547 A N 1.553 124.504 122.820 0.219 0.000 2.015 547 A HA 0.066 4.387 4.320 0.002 0.000 0.219 547 A C 2.255 180.085 177.584 0.409 0.000 1.163 547 A CA 0.781 53.005 52.037 0.312 0.000 0.646 547 A CB -0.660 18.549 19.000 0.349 0.000 0.806 547 A HN 0.410 nan 8.150 nan 0.000 0.448 548 L N 0.154 121.568 121.223 0.318 0.000 2.027 548 L HA -0.088 4.253 4.340 0.002 0.000 0.206 548 L C 2.360 179.359 176.870 0.215 0.000 1.074 548 L CA 2.041 56.949 54.840 0.113 0.000 0.745 548 L CB -0.949 41.047 42.059 -0.105 0.000 0.898 548 L HN 0.251 nan 8.230 nan 0.000 0.433 549 V N 0.455 120.467 119.914 0.165 0.000 2.343 549 V HA -0.274 3.847 4.120 0.002 0.000 0.247 549 V C 2.638 178.829 176.094 0.162 0.000 1.051 549 V CA 1.690 64.082 62.300 0.153 0.000 1.036 549 V CB -0.578 31.307 31.823 0.103 0.000 0.654 549 V HN 0.351 nan 8.190 nan 0.000 0.451 550 K N -0.306 120.186 120.400 0.153 0.000 2.026 550 K HA -0.153 4.168 4.320 0.002 0.000 0.208 550 K C 2.126 178.797 176.600 0.119 0.000 1.048 550 K CA 1.848 58.222 56.287 0.146 0.000 0.929 550 K CB -0.529 32.073 32.500 0.169 0.000 0.713 550 K HN 0.459 nan 8.250 nan 0.000 0.439 551 M N -1.038 118.576 119.600 0.024 0.000 2.086 551 M HA -0.216 4.265 4.480 0.002 0.000 0.261 551 M C 1.524 177.727 176.300 -0.163 0.000 1.067 551 M CA 1.722 56.783 55.300 -0.397 0.000 1.116 551 M CB -0.163 32.005 32.600 -0.720 0.000 1.348 551 M HN 0.147 nan 8.290 nan 0.000 0.407 552 Y N 0.747 121.064 120.300 0.029 0.000 2.163 552 Y HA -0.223 4.328 4.550 0.002 0.000 0.288 552 Y C 2.576 178.526 175.900 0.084 0.000 1.136 552 Y CA 2.046 60.222 58.100 0.126 0.000 1.147 552 Y CB -0.447 38.056 38.460 0.072 0.000 0.987 552 Y HN 0.362 nan 8.280 nan 0.000 0.509 553 Q N -0.300 119.626 119.800 0.210 0.000 2.124 553 Q HA -0.193 4.149 4.340 0.002 0.000 0.202 553 Q C 1.445 177.501 176.000 0.093 0.000 0.977 553 Q CA 1.731 57.611 55.803 0.128 0.000 0.850 553 Q CB -0.301 28.498 28.738 0.102 0.000 0.901 553 Q HN 0.637 nan 8.270 nan 0.000 0.429 554 N N -1.642 117.119 118.700 0.102 0.000 2.373 554 N HA -0.023 4.718 4.740 0.002 0.000 0.181 554 N C 0.581 176.165 175.510 0.123 0.000 1.082 554 N CA 0.302 53.417 53.050 0.108 0.000 0.885 554 N CB 0.368 38.946 38.487 0.150 0.000 0.977 554 N HN 0.162 nan 8.380 nan 0.000 0.462 555 Y N -1.617 118.610 120.300 -0.121 0.000 2.619 555 Y HA 0.251 4.802 4.550 0.002 0.000 0.273 555 Y C 0.504 176.164 175.900 -0.401 0.000 1.175 555 Y CA -0.131 57.795 58.100 -0.289 0.000 1.157 555 Y CB 0.389 38.612 38.460 -0.396 0.000 1.329 555 Y HN -0.161 nan 8.280 nan 0.000 0.503 556 F N 0.597 120.493 119.950 -0.089 0.000 2.717 556 F HA 0.492 5.020 4.527 0.002 0.000 0.295 556 F C 1.501 177.271 175.800 -0.050 0.000 1.117 556 F CA 0.784 58.695 58.000 -0.148 0.000 1.361 556 F CB 0.251 39.089 39.000 -0.270 0.000 1.112 556 F HN 0.164 nan 8.300 nan 0.000 0.594 557 G N 0.717 109.618 108.800 0.168 0.000 2.642 557 G HA2 -0.216 3.746 3.960 0.002 0.000 0.231 557 G HA3 -0.216 3.746 3.960 0.002 0.000 0.231 557 G C -0.449 174.582 174.900 0.217 0.000 1.338 557 G CA -0.913 44.270 45.100 0.138 0.000 0.883 557 G HN -0.015 nan 8.290 nan 0.000 0.570 558 K N 1.340 121.806 120.400 0.110 0.000 2.270 558 K HA 0.408 4.729 4.320 0.002 0.000 0.276 558 K C -2.149 174.495 176.600 0.074 0.000 1.023 558 K CA -1.475 54.843 56.287 0.050 0.000 0.955 558 K CB 0.560 33.040 32.500 -0.034 0.000 0.975 558 K HN 0.249 nan 8.250 nan 0.000 0.471 559 P HA -0.072 nan 4.420 nan 0.000 0.265 559 P C 0.660 177.979 177.300 0.031 0.000 1.187 559 P CA 0.910 64.010 63.100 0.001 0.000 0.766 559 P CB 0.364 31.949 31.700 -0.192 0.000 0.820 560 G N 1.070 109.950 108.800 0.134 0.000 2.189 560 G HA2 -0.238 3.723 3.960 0.002 0.000 0.267 560 G HA3 -0.238 3.723 3.960 0.002 0.000 0.267 560 G C -0.174 174.823 174.900 0.162 0.000 0.975 560 G CA 0.575 45.806 45.100 0.219 0.000 0.644 560 G HN 0.729 nan 8.290 nan 0.000 0.537 561 E N -1.818 118.431 120.200 0.082 0.000 2.366 561 E HA 0.585 4.937 4.350 0.002 0.000 0.278 561 E C 0.844 177.462 176.600 0.030 0.000 0.923 561 E CA -0.472 55.935 56.400 0.011 0.000 0.761 561 E CB 1.480 31.160 29.700 -0.034 0.000 1.231 561 E HN 1.667 nan 8.360 nan 0.000 0.443 562 G N 2.859 111.662 108.800 0.006 0.000 2.557 562 G HA2 -0.450 3.511 3.960 0.002 0.000 0.292 562 G HA3 -0.450 3.511 3.960 0.002 0.000 0.292 562 G C 0.850 175.772 174.900 0.037 0.000 1.162 562 G CA 0.648 45.756 45.100 0.013 0.000 0.964 562 G HN 0.697 nan 8.290 nan 0.000 0.541 563 R N 1.133 121.656 120.500 0.039 0.000 2.115 563 R HA 0.250 4.592 4.340 0.002 0.000 0.226 563 R C 3.120 179.464 176.300 0.073 0.000 1.100 563 R CA 2.064 58.200 56.100 0.061 0.000 0.980 563 R CB -0.537 29.796 30.300 0.055 0.000 0.875 563 R HN 0.809 nan 8.270 nan 0.000 0.445 564 A N -0.374 122.476 122.820 0.050 0.000 1.933 564 A HA -0.211 4.110 4.320 0.002 0.000 0.218 564 A C 1.856 179.257 177.584 -0.304 0.000 1.175 564 A CA 1.720 53.697 52.037 -0.100 0.000 0.628 564 A CB -0.676 18.351 19.000 0.045 0.000 0.814 564 A HN 0.517 nan 8.150 nan 0.000 0.444 565 H N -0.279 118.590 119.070 -0.334 0.000 2.395 565 H HA 0.001 4.558 4.556 0.002 0.000 0.299 565 H C 1.958 177.045 175.328 -0.402 0.000 1.070 565 H CA 1.738 57.457 56.048 -0.549 0.000 1.356 565 H CB 0.027 29.697 29.762 -0.153 0.000 1.401 565 H HN 0.635 nan 8.280 nan 0.000 0.524 566 E N -0.100 120.022 120.200 -0.130 0.000 2.012 566 E HA -0.162 4.189 4.350 0.002 0.000 0.197 566 E C 2.011 178.547 176.600 -0.106 0.000 1.007 566 E CA 1.965 58.319 56.400 -0.077 0.000 0.816 566 E CB -0.037 29.661 29.700 -0.004 0.000 0.762 566 E HN 0.732 nan 8.360 nan 0.000 0.451 567 I N -2.528 117.995 120.570 -0.079 0.000 4.035 567 I HA 0.051 4.223 4.170 0.002 0.000 0.321 567 I C 0.929 177.021 176.117 -0.042 0.000 1.289 567 I CA -0.015 61.275 61.300 -0.018 0.000 1.236 567 I CB 0.439 38.490 38.000 0.085 0.000 1.076 567 I HN -0.036 nan 8.210 nan 0.000 0.418 568 L N 1.664 122.791 121.223 -0.160 0.000 2.653 568 L HA 0.348 4.689 4.340 0.002 0.000 0.232 568 L C -0.106 176.849 176.870 0.142 0.000 1.169 568 L CA 0.415 55.205 54.840 -0.083 0.000 0.951 568 L CB -2.049 39.883 42.059 -0.211 0.000 1.181 568 L HN 0.261 nan 8.230 nan 0.000 0.460 569 H N -1.314 117.729 119.070 -0.044 0.000 2.731 569 H HA 0.602 5.160 4.556 0.002 0.000 0.368 569 H C -1.218 174.127 175.328 0.028 0.000 1.168 569 H CA -1.240 54.781 56.048 -0.045 0.000 1.181 569 H CB 2.089 31.730 29.762 -0.201 0.000 1.743 569 H HN -0.123 nan 8.280 nan 0.000 0.547 570 F N 0.783 120.712 119.950 -0.036 0.000 2.605 570 F HA 0.322 4.850 4.527 0.002 0.000 0.320 570 F C -1.077 174.550 175.800 -0.288 0.000 1.159 570 F CA -0.546 57.343 58.000 -0.185 0.000 0.999 570 F CB 1.377 40.232 39.000 -0.241 0.000 1.258 570 F HN 0.253 nan 8.300 nan 0.000 0.464 571 K N 4.781 124.825 120.400 -0.593 0.000 2.207 571 K HA 0.451 4.772 4.320 0.002 0.000 0.255 571 K C -1.755 174.560 176.600 -0.475 0.000 0.941 571 K CA -0.757 55.317 56.287 -0.355 0.000 0.825 571 K CB 1.431 33.806 32.500 -0.208 0.000 1.119 571 K HN 0.641 nan 8.250 nan 0.000 0.430 572 Y N 2.699 123.023 120.300 0.039 0.000 2.353 572 Y HA 0.198 4.750 4.550 0.002 0.000 0.340 572 Y C 0.961 176.866 175.900 0.009 0.000 0.972 572 Y CA -0.378 57.765 58.100 0.071 0.000 1.157 572 Y CB 1.520 40.044 38.460 0.107 0.000 1.157 572 Y HN 0.538 nan 8.280 nan 0.000 0.495 573 K N 1.875 122.339 120.400 0.106 0.000 2.128 573 K HA 0.052 4.374 4.320 0.002 0.000 0.202 573 K C 0.708 177.353 176.600 0.075 0.000 1.050 573 K CA 0.602 56.923 56.287 0.056 0.000 0.966 573 K CB 0.504 33.010 32.500 0.009 0.000 0.759 573 K HN 0.393 nan 8.250 nan 0.000 0.454 574 K N 0.000 120.463 120.400 0.104 0.000 2.780 574 K HA 0.000 4.321 4.320 0.002 0.000 0.191 574 K CA 0.000 56.336 56.287 0.082 0.000 0.838 574 K CB 0.000 32.546 32.500 0.077 0.000 1.064 574 K HN 0.000 nan 8.250 nan 0.000 0.543