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 1feh_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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 1.956 122.353 120.400 -0.006 0.000 2.221 2 K HA 0.811 5.131 4.320 -0.000 0.000 0.258 2 K C -1.041 175.549 176.600 -0.016 0.000 0.944 2 K CA -0.775 55.495 56.287 -0.028 0.000 0.823 2 K CB 1.926 34.385 32.500 -0.069 0.000 1.113 2 K HN 0.663 nan 8.250 nan 0.000 0.431 3 T N 3.882 118.428 114.554 -0.015 0.000 2.788 3 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 3 T C -0.152 174.544 174.700 -0.006 0.000 1.009 3 T CA -0.684 61.420 62.100 0.007 0.000 0.949 3 T CB -0.084 68.788 68.868 0.008 0.000 0.946 3 T HN 0.503 nan 8.240 nan 0.000 0.453 4 I N 0.529 121.107 120.570 0.013 0.000 2.569 4 I HA 0.678 4.848 4.170 -0.000 0.000 0.296 4 I C -1.119 175.077 176.117 0.131 0.000 1.028 4 I CA -1.388 59.915 61.300 0.006 0.000 1.082 4 I CB 1.663 39.583 38.000 -0.135 0.000 1.264 4 I HN 0.263 nan 8.210 nan 0.000 0.429 5 I N 6.544 127.176 120.570 0.104 0.000 2.339 5 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 5 I C -0.231 175.991 176.117 0.175 0.000 0.994 5 I CA -0.637 60.747 61.300 0.139 0.000 1.191 5 I CB 1.250 39.286 38.000 0.061 0.000 1.343 5 I HN 0.572 nan 8.210 nan 0.000 0.458 6 I N 6.606 127.359 120.570 0.306 0.000 2.410 6 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 6 I C -0.004 176.244 176.117 0.219 0.000 1.009 6 I CA -0.604 60.843 61.300 0.245 0.000 1.111 6 I CB 1.106 39.265 38.000 0.265 0.000 1.262 6 I HN 0.489 nan 8.210 nan 0.000 0.443 7 N N 4.992 123.767 118.700 0.126 0.000 2.727 7 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 7 N C 0.957 176.510 175.510 0.071 0.000 1.048 7 N CA 1.302 54.406 53.050 0.090 0.000 0.714 7 N CB -1.005 37.538 38.487 0.094 0.000 0.959 7 N HN 1.196 nan 8.380 nan 0.000 0.544 8 G N -2.749 106.087 108.800 0.061 0.000 2.162 8 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 8 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 8 G C 0.002 174.904 174.900 0.002 0.000 0.976 8 G CA 0.438 45.556 45.100 0.029 0.000 0.655 8 G HN 0.525 nan 8.290 nan 0.000 0.533 9 V N 2.944 122.866 119.914 0.012 0.000 2.398 9 V HA 0.541 4.661 4.120 -0.000 0.000 0.286 9 V C 0.514 176.456 176.094 -0.253 0.000 1.026 9 V CA -0.871 61.348 62.300 -0.135 0.000 0.868 9 V CB 1.812 33.544 31.823 -0.152 0.000 0.982 9 V HN 0.538 nan 8.190 nan 0.000 0.443 10 Q N 4.490 124.105 119.800 -0.309 0.000 2.297 10 Q HA 0.362 4.701 4.340 -0.000 0.000 0.267 10 Q C -1.548 174.172 176.000 -0.466 0.000 1.006 10 Q CA 0.198 55.854 55.803 -0.245 0.000 0.896 10 Q CB 0.604 29.257 28.738 -0.142 0.000 1.186 10 Q HN 0.486 nan 8.270 nan 0.000 0.392 11 F N 1.953 121.943 119.950 0.066 0.000 2.547 11 F HA 0.392 4.919 4.527 -0.000 0.000 0.316 11 F C -0.428 175.411 175.800 0.066 0.000 1.121 11 F CA -0.837 57.233 58.000 0.117 0.000 0.911 11 F CB 2.184 41.336 39.000 0.253 0.000 1.179 11 F HN 0.499 nan 8.300 nan 0.000 0.443 12 N N 0.943 119.797 118.700 0.255 0.000 2.443 12 N HA 0.538 5.278 4.740 -0.000 0.000 0.269 12 N C -1.110 174.507 175.510 0.179 0.000 0.985 12 N CA -0.443 52.697 53.050 0.150 0.000 0.921 12 N CB 2.012 40.552 38.487 0.087 0.000 1.195 12 N HN 0.520 nan 8.380 nan 0.000 0.492 13 T N -0.213 114.416 114.554 0.125 0.000 2.912 13 T HA 0.141 4.491 4.350 -0.000 0.000 0.299 13 T C 0.158 174.898 174.700 0.067 0.000 1.052 13 T CA -0.750 61.435 62.100 0.141 0.000 0.996 13 T CB 0.817 69.817 68.868 0.220 0.000 1.070 13 T HN 0.580 nan 8.240 nan 0.000 0.465 14 D N 2.407 122.856 120.400 0.080 0.000 2.317 14 D HA -0.039 4.601 4.640 -0.000 0.000 0.211 14 D C 0.405 176.731 176.300 0.043 0.000 0.966 14 D CA 0.258 54.289 54.000 0.051 0.000 0.876 14 D CB 0.480 41.311 40.800 0.051 0.000 0.927 14 D HN 0.795 nan 8.370 nan 0.000 0.519 15 E N 0.936 121.176 120.200 0.067 0.000 2.283 15 E HA 0.338 4.688 4.350 -0.000 0.000 0.267 15 E C -1.155 175.458 176.600 0.022 0.000 1.045 15 E CA -0.725 55.711 56.400 0.060 0.000 0.884 15 E CB 1.185 30.952 29.700 0.111 0.000 1.106 15 E HN -0.196 nan 8.360 nan 0.000 0.408 16 D N 1.149 121.563 120.400 0.023 0.000 2.479 16 D HA 0.225 4.865 4.640 -0.000 0.000 0.247 16 D C -1.288 175.021 176.300 0.016 0.000 1.119 16 D CA -0.033 53.970 54.000 0.004 0.000 0.922 16 D CB 0.892 41.693 40.800 0.003 0.000 1.014 16 D HN 0.378 nan 8.370 nan 0.000 0.510 17 T N 0.383 114.947 114.554 0.016 0.000 2.804 17 T HA 0.552 4.902 4.350 -0.000 0.000 0.290 17 T C -0.250 174.451 174.700 0.002 0.000 1.099 17 T CA -0.499 61.620 62.100 0.032 0.000 1.011 17 T CB 1.035 69.954 68.868 0.085 0.000 1.291 17 T HN 0.289 nan 8.240 nan 0.000 0.523 18 T N 0.189 114.740 114.554 -0.005 0.000 2.816 18 T HA 0.422 4.772 4.350 -0.000 0.000 0.282 18 T C 1.815 176.501 174.700 -0.023 0.000 0.993 18 T CA -0.554 61.519 62.100 -0.045 0.000 0.994 18 T CB 0.184 68.988 68.868 -0.106 0.000 1.025 18 T HN 0.501 nan 8.240 nan 0.000 0.529 19 I N 0.480 121.019 120.570 -0.052 0.000 2.226 19 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 19 I C 2.381 178.495 176.117 -0.005 0.000 1.100 19 I CA 1.032 62.316 61.300 -0.025 0.000 1.374 19 I CB -0.500 37.470 38.000 -0.049 0.000 1.057 19 I HN 0.525 nan 8.210 nan 0.000 0.413 20 L N 1.084 122.263 121.223 -0.073 0.000 2.017 20 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 20 L C 2.427 179.264 176.870 -0.055 0.000 1.073 20 L CA 1.923 56.710 54.840 -0.089 0.000 0.745 20 L CB -0.549 41.389 42.059 -0.201 0.000 0.894 20 L HN 0.054 nan 8.230 nan 0.000 0.432 21 K N -1.465 118.908 120.400 -0.046 0.000 2.057 21 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 21 K C 2.102 178.700 176.600 -0.003 0.000 1.049 21 K CA 1.797 58.080 56.287 -0.007 0.000 0.931 21 K CB -0.434 32.077 32.500 0.019 0.000 0.714 21 K HN 0.253 nan 8.250 nan 0.000 0.440 22 F N 1.573 121.460 119.950 -0.106 0.000 2.134 22 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 22 F C 2.206 177.897 175.800 -0.181 0.000 1.097 22 F CA 1.339 59.253 58.000 -0.143 0.000 1.264 22 F CB -0.310 38.591 39.000 -0.166 0.000 1.001 22 F HN -0.014 nan 8.300 nan 0.000 0.479 23 A N 0.646 123.433 122.820 -0.054 0.000 1.858 23 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 23 A C 2.299 179.794 177.584 -0.147 0.000 1.190 23 A CA 1.500 53.468 52.037 -0.114 0.000 0.617 23 A CB -0.633 18.348 19.000 -0.031 0.000 0.827 23 A HN 0.290 nan 8.150 nan 0.000 0.443 24 R N 0.098 120.538 120.500 -0.099 0.000 2.152 24 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 24 R C 0.968 177.199 176.300 -0.116 0.000 1.117 24 R CA 1.399 57.453 56.100 -0.076 0.000 0.981 24 R CB -0.710 29.570 30.300 -0.033 0.000 0.870 24 R HN 0.528 nan 8.270 nan 0.000 0.451 25 D N -0.036 120.246 120.400 -0.197 0.000 2.289 25 D HA -0.034 4.606 4.640 -0.000 0.000 0.207 25 D C 0.245 176.372 176.300 -0.289 0.000 0.966 25 D CA 0.775 54.636 54.000 -0.232 0.000 0.868 25 D CB -0.037 40.594 40.800 -0.282 0.000 0.943 25 D HN 0.191 nan 8.370 nan 0.000 0.514 26 N N 0.710 119.186 118.700 -0.374 0.000 2.401 26 N HA 0.076 4.816 4.740 -0.000 0.000 0.264 26 N C -0.679 174.752 175.510 -0.133 0.000 1.238 26 N CA -0.241 52.620 53.050 -0.314 0.000 0.889 26 N CB 0.271 38.369 38.487 -0.649 0.000 1.196 26 N HN -0.139 nan 8.380 nan 0.000 0.511 27 N N 0.409 119.053 118.700 -0.092 0.000 2.710 27 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 27 N C -0.921 174.584 175.510 -0.009 0.000 1.059 27 N CA 0.886 53.917 53.050 -0.032 0.000 0.720 27 N CB -1.088 37.398 38.487 -0.002 0.000 0.983 27 N HN 0.463 nan 8.380 nan 0.000 0.544 28 I N 0.384 120.934 120.570 -0.032 0.000 2.336 28 I HA 0.120 4.290 4.170 -0.000 0.000 0.292 28 I C 0.532 176.648 176.117 -0.001 0.000 0.991 28 I CA -0.754 60.546 61.300 0.000 0.000 1.227 28 I CB 1.375 39.370 38.000 -0.009 0.000 1.366 28 I HN -0.122 nan 8.210 nan 0.000 0.466 29 D N 7.739 128.148 120.400 0.015 0.000 2.339 29 D HA 0.410 5.050 4.640 -0.000 0.000 0.256 29 D C -0.771 175.548 176.300 0.032 0.000 1.214 29 D CA 0.285 54.296 54.000 0.018 0.000 0.877 29 D CB 0.513 41.321 40.800 0.013 0.000 1.111 29 D HN 0.273 nan 8.370 nan 0.000 0.478 30 I N 2.857 123.446 120.570 0.033 0.000 2.499 30 I HA 0.172 4.342 4.170 -0.000 0.000 0.288 30 I C 0.077 176.231 176.117 0.061 0.000 1.048 30 I CA -0.845 60.483 61.300 0.045 0.000 1.062 30 I CB 2.006 40.015 38.000 0.016 0.000 1.238 30 I HN 0.233 nan 8.210 nan 0.000 0.426 31 S N 3.878 119.641 115.700 0.105 0.000 2.593 31 S HA 0.734 5.204 4.470 -0.000 0.000 0.269 31 S C -0.006 174.640 174.600 0.076 0.000 1.334 31 S CA -0.462 57.811 58.200 0.121 0.000 1.015 31 S CB 1.417 64.747 63.200 0.217 0.000 0.912 31 S HN 0.740 nan 8.310 nan 0.000 0.541 32 A N 0.628 123.500 122.820 0.086 0.000 2.594 32 A HA 0.763 5.083 4.320 -0.000 0.000 0.295 32 A C -0.474 177.175 177.584 0.108 0.000 1.071 32 A CA -0.521 51.570 52.037 0.089 0.000 0.685 32 A CB 1.137 20.205 19.000 0.113 0.000 1.285 32 A HN 0.683 nan 8.150 nan 0.000 0.405 33 L N 1.056 122.346 121.223 0.112 0.000 2.692 33 L HA 0.172 4.512 4.340 -0.000 0.000 0.175 33 L C 2.147 179.085 176.870 0.112 0.000 1.112 33 L CA 1.728 56.633 54.840 0.109 0.000 0.908 33 L CB 0.081 42.199 42.059 0.098 0.000 1.672 33 L HN 1.137 nan 8.230 nan 0.000 0.500 34 C N -0.169 119.200 119.300 0.116 0.000 2.500 34 C HA 0.176 4.636 4.460 -0.000 0.000 0.273 34 C C 1.335 176.412 174.990 0.144 0.000 1.428 34 C CA -0.735 58.350 59.018 0.112 0.000 1.766 34 C CB -1.988 25.814 27.740 0.103 0.000 1.817 34 C HN 0.382 nan 8.230 nan 0.000 0.543 35 F N 2.379 122.345 119.950 0.027 0.000 2.471 35 F HA 0.631 5.158 4.527 -0.000 0.000 0.365 35 F C -0.313 175.499 175.800 0.020 0.000 1.095 35 F CA -0.717 57.296 58.000 0.022 0.000 1.174 35 F CB 0.274 39.285 39.000 0.018 0.000 1.105 35 F HN 0.213 nan 8.300 nan 0.000 0.535 36 L N 5.897 126.809 121.223 -0.517 0.000 2.556 36 L HA 0.352 4.692 4.340 -0.000 0.000 0.257 36 L C -0.508 176.072 176.870 -0.484 0.000 0.955 36 L CA -0.641 53.952 54.840 -0.411 0.000 0.850 36 L CB 1.861 43.822 42.059 -0.163 0.000 1.398 36 L HN 0.628 nan 8.230 nan 0.000 0.412 37 N N 3.905 122.382 118.700 -0.373 0.000 2.727 37 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 37 N C 0.313 175.627 175.510 -0.326 0.000 1.048 37 N CA 1.239 54.120 53.050 -0.281 0.000 0.714 37 N CB -1.036 37.330 38.487 -0.201 0.000 0.959 37 N HN 0.903 nan 8.380 nan 0.000 0.544 38 N N -1.894 116.492 118.700 -0.523 0.000 2.741 38 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 38 N C -0.958 174.417 175.510 -0.226 0.000 1.115 38 N CA 1.314 54.160 53.050 -0.341 0.000 0.724 38 N CB -1.258 37.191 38.487 -0.063 0.000 1.090 38 N HN 0.599 nan 8.380 nan 0.000 0.558 39 C N 0.882 119.909 119.300 -0.455 0.000 2.880 39 C HA 0.599 5.059 4.460 -0.000 0.000 0.320 39 C C -0.082 174.877 174.990 -0.052 0.000 1.176 39 C CA -0.561 58.400 59.018 -0.095 0.000 1.390 39 C CB 1.298 29.004 27.740 -0.057 0.000 1.846 39 C HN 0.631 nan 8.230 nan 0.000 0.478 40 N N 2.207 121.030 118.700 0.205 0.000 2.643 40 N HA 0.335 5.075 4.740 -0.000 0.000 0.305 40 N C -0.534 175.052 175.510 0.127 0.000 1.283 40 N CA -0.566 52.617 53.050 0.221 0.000 0.946 40 N CB 0.151 38.818 38.487 0.300 0.000 1.149 40 N HN 0.532 nan 8.380 nan 0.000 0.600 41 N N -0.054 118.715 118.700 0.116 0.000 3.178 41 N HA 0.094 4.834 4.740 -0.000 0.000 0.300 41 N C -0.316 175.226 175.510 0.053 0.000 1.242 41 N CA -0.134 52.974 53.050 0.096 0.000 1.192 41 N CB -0.621 37.923 38.487 0.095 0.000 1.463 41 N HN 0.349 nan 8.380 nan 0.000 0.539 42 D N 0.502 120.935 120.400 0.055 0.000 2.347 42 D HA -0.253 4.387 4.640 -0.000 0.000 0.189 42 D C 0.353 176.647 176.300 -0.009 0.000 1.020 42 D CA 1.393 55.411 54.000 0.029 0.000 0.875 42 D CB 0.098 40.918 40.800 0.033 0.000 0.928 42 D HN 0.503 nan 8.370 nan 0.000 0.454 43 I N 1.637 122.181 120.570 -0.044 0.000 2.352 43 I HA -0.013 4.156 4.170 -0.000 0.000 0.290 43 I C -0.022 176.032 176.117 -0.104 0.000 1.036 43 I CA -0.223 61.020 61.300 -0.094 0.000 1.336 43 I CB 0.558 38.463 38.000 -0.160 0.000 1.407 43 I HN 0.027 nan 8.210 nan 0.000 0.497 44 N N 4.809 123.461 118.700 -0.079 0.000 2.726 44 N HA -0.158 4.581 4.740 -0.000 0.000 0.253 44 N C -0.482 175.013 175.510 -0.026 0.000 1.059 44 N CA 0.635 53.648 53.050 -0.063 0.000 0.701 44 N CB -0.800 37.631 38.487 -0.093 0.000 0.899 44 N HN 0.608 nan 8.380 nan 0.000 0.548 45 K N 0.094 120.487 120.400 -0.012 0.000 2.401 45 K HA 0.099 4.419 4.320 -0.000 0.000 0.278 45 K C 1.785 178.388 176.600 0.005 0.000 1.018 45 K CA 0.227 56.520 56.287 0.011 0.000 0.981 45 K CB 0.659 33.166 32.500 0.012 0.000 0.933 45 K HN 0.595 nan 8.250 nan 0.000 0.477 46 C N 1.409 120.720 119.300 0.019 0.000 2.435 46 C HA -0.014 4.446 4.460 -0.000 0.000 0.279 46 C C 0.593 175.577 174.990 -0.010 0.000 1.321 46 C CA 0.190 59.214 59.018 0.009 0.000 1.752 46 C CB -0.846 26.911 27.740 0.028 0.000 1.959 46 C HN 1.039 nan 8.230 nan 0.000 0.500 47 E N 0.007 120.201 120.200 -0.011 0.000 2.971 47 E HA -0.202 4.148 4.350 -0.000 0.000 0.278 47 E C 0.737 177.305 176.600 -0.053 0.000 1.009 47 E CA 0.558 56.940 56.400 -0.030 0.000 0.862 47 E CB -0.955 28.724 29.700 -0.036 0.000 1.436 47 E HN 0.674 nan 8.360 nan 0.000 0.434 48 I N -0.131 120.411 120.570 -0.047 0.000 2.546 48 I HA -0.152 4.018 4.170 -0.000 0.000 0.255 48 I C 2.541 178.624 176.117 -0.058 0.000 1.163 48 I CA 1.457 62.707 61.300 -0.083 0.000 1.457 48 I CB -1.226 36.752 38.000 -0.037 0.000 1.092 48 I HN 0.509 nan 8.210 nan 0.000 0.434 49 C N -0.291 118.992 119.300 -0.028 0.000 2.551 49 C HA 0.196 4.656 4.460 -0.000 0.000 0.284 49 C C 1.252 176.223 174.990 -0.032 0.000 1.329 49 C CA -0.671 58.332 59.018 -0.025 0.000 1.683 49 C CB -2.413 25.300 27.740 -0.044 0.000 1.730 49 C HN 0.264 nan 8.230 nan 0.000 0.591 50 T N 2.787 117.319 114.554 -0.037 0.000 2.908 50 T HA 0.376 4.726 4.350 -0.000 0.000 0.301 50 T C 0.358 175.050 174.700 -0.014 0.000 1.019 50 T CA 0.941 63.022 62.100 -0.031 0.000 1.152 50 T CB 0.401 69.245 68.868 -0.041 0.000 0.966 50 T HN 0.842 nan 8.240 nan 0.000 0.540 51 V N 0.920 120.826 119.914 -0.013 0.000 3.141 51 V HA 0.708 4.828 4.120 -0.000 0.000 0.312 51 V C -0.560 175.531 176.094 -0.004 0.000 1.157 51 V CA -1.182 61.117 62.300 -0.002 0.000 1.041 51 V CB 2.295 34.117 31.823 -0.002 0.000 1.071 51 V HN 0.752 nan 8.190 nan 0.000 0.441 52 E N 0.529 120.730 120.200 0.003 0.000 2.151 52 E HA 0.608 4.958 4.350 -0.000 0.000 0.275 52 E C -1.763 174.837 176.600 -0.001 0.000 0.936 52 E CA -0.606 55.794 56.400 0.000 0.000 0.777 52 E CB 2.152 31.856 29.700 0.006 0.000 1.108 52 E HN 0.662 nan 8.360 nan 0.000 0.401 53 V N 5.120 125.030 119.914 -0.007 0.000 2.313 53 V HA 0.138 4.258 4.120 -0.000 0.000 0.278 53 V C -0.141 175.949 176.094 -0.007 0.000 1.017 53 V CA -0.662 61.632 62.300 -0.009 0.000 0.823 53 V CB 1.188 33.001 31.823 -0.018 0.000 1.010 53 V HN 0.696 nan 8.190 nan 0.000 0.443 54 E N 3.395 123.594 120.200 -0.003 0.000 2.558 54 E HA 0.286 4.636 4.350 -0.000 0.000 0.255 54 E C 1.283 177.880 176.600 -0.005 0.000 0.968 54 E CA 1.085 57.484 56.400 -0.002 0.000 0.939 54 E CB 0.492 30.193 29.700 0.001 0.000 0.921 54 E HN 1.003 nan 8.360 nan 0.000 0.477 55 G N 2.937 111.733 108.800 -0.005 0.000 2.345 55 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 55 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 55 G C 1.193 176.088 174.900 -0.009 0.000 1.058 55 G CA 0.337 45.433 45.100 -0.007 0.000 0.632 55 G HN 0.538 nan 8.290 nan 0.000 0.508 56 T N 0.590 115.137 114.554 -0.010 0.000 2.983 56 T HA 0.489 4.839 4.350 -0.000 0.000 0.250 56 T C 1.662 176.356 174.700 -0.011 0.000 1.037 56 T CA 2.243 64.336 62.100 -0.012 0.000 1.142 56 T CB 0.003 68.862 68.868 -0.015 0.000 0.876 56 T HN 2.238 nan 8.240 nan 0.000 0.455 57 G N 0.920 109.714 108.800 -0.010 0.000 2.384 57 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.204 57 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.204 57 G C -1.267 173.626 174.900 -0.011 0.000 1.237 57 G CA -0.947 44.148 45.100 -0.009 0.000 1.060 57 G HN 0.391 nan 8.290 nan 0.000 0.514 58 L N 1.124 122.340 121.223 -0.012 0.000 2.360 58 L HA 0.514 4.854 4.340 -0.000 0.000 0.276 58 L C 1.056 177.915 176.870 -0.019 0.000 1.121 58 L CA -0.522 54.309 54.840 -0.015 0.000 0.845 58 L CB 0.590 42.640 42.059 -0.016 0.000 1.143 58 L HN 0.899 nan 8.230 nan 0.000 0.452 59 V N -0.164 119.738 119.914 -0.022 0.000 3.074 59 V HA 0.646 4.766 4.120 -0.000 0.000 0.314 59 V C 0.167 176.241 176.094 -0.032 0.000 1.117 59 V CA -0.782 61.502 62.300 -0.027 0.000 1.014 59 V CB 1.867 33.672 31.823 -0.029 0.000 1.057 59 V HN 0.742 nan 8.190 nan 0.000 0.438 60 T N 0.308 114.840 114.554 -0.037 0.000 2.723 60 T HA 0.602 4.952 4.350 -0.000 0.000 0.297 60 T C 1.149 175.808 174.700 -0.068 0.000 0.925 60 T CA 0.165 62.237 62.100 -0.046 0.000 1.030 60 T CB 1.016 69.862 68.868 -0.038 0.000 0.905 60 T HN 1.481 nan 8.240 nan 0.000 0.502 61 A N 2.487 125.262 122.820 -0.075 0.000 2.019 61 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 61 A C 2.427 179.907 177.584 -0.173 0.000 1.164 61 A CA 1.376 53.355 52.037 -0.097 0.000 0.644 61 A CB -1.355 17.600 19.000 -0.075 0.000 0.805 61 A HN 1.211 nan 8.150 nan 0.000 0.449 62 C N -0.774 118.380 119.300 -0.243 0.000 2.437 62 C HA 0.053 4.513 4.460 -0.000 0.000 0.283 62 C C 1.184 175.901 174.990 -0.455 0.000 1.424 62 C CA 0.893 59.600 59.018 -0.518 0.000 1.782 62 C CB -0.866 26.515 27.740 -0.598 0.000 1.833 62 C HN 0.713 nan 8.230 nan 0.000 0.532 63 D N -1.640 118.638 120.400 -0.203 0.000 2.562 63 D HA 0.116 4.756 4.640 -0.000 0.000 0.246 63 D C -0.209 176.051 176.300 -0.066 0.000 1.347 63 D CA -0.074 53.866 54.000 -0.101 0.000 0.800 63 D CB -0.766 40.019 40.800 -0.025 0.000 1.111 63 D HN 0.323 nan 8.370 nan 0.000 0.508 64 T N 1.578 116.084 114.554 -0.081 0.000 2.758 64 T HA 0.430 4.779 4.350 -0.000 0.000 0.285 64 T C 0.367 175.030 174.700 -0.062 0.000 0.981 64 T CA -0.568 61.496 62.100 -0.059 0.000 0.965 64 T CB 1.331 70.166 68.868 -0.056 0.000 0.927 64 T HN 0.062 nan 8.240 nan 0.000 0.448 65 L N 4.474 125.667 121.223 -0.050 0.000 2.380 65 L HA 0.426 4.766 4.340 -0.000 0.000 0.273 65 L C 0.998 177.824 176.870 -0.073 0.000 1.138 65 L CA -0.830 53.978 54.840 -0.053 0.000 0.832 65 L CB 0.330 42.365 42.059 -0.039 0.000 1.124 65 L HN 0.636 nan 8.230 nan 0.000 0.454 66 I N -0.077 120.431 120.570 -0.103 0.000 2.648 66 I HA 0.226 4.396 4.170 -0.000 0.000 0.284 66 I C -0.195 175.846 176.117 -0.127 0.000 1.153 66 I CA -0.014 61.192 61.300 -0.156 0.000 1.426 66 I CB 0.464 38.285 38.000 -0.299 0.000 1.381 66 I HN 0.622 nan 8.210 nan 0.000 0.571 67 E N 3.041 123.174 120.200 -0.113 0.000 2.369 67 E HA 0.265 4.615 4.350 -0.000 0.000 0.270 67 E C -1.380 175.173 176.600 -0.078 0.000 0.909 67 E CA -0.870 55.481 56.400 -0.082 0.000 0.775 67 E CB 1.717 31.383 29.700 -0.056 0.000 1.270 67 E HN 0.700 nan 8.360 nan 0.000 0.445 68 D N 0.175 120.540 120.400 -0.059 0.000 2.458 68 D HA 0.217 4.857 4.640 -0.000 0.000 0.243 68 D C 0.910 177.190 176.300 -0.035 0.000 1.146 68 D CA 1.989 55.962 54.000 -0.045 0.000 0.877 68 D CB 0.540 41.321 40.800 -0.032 0.000 1.176 68 D HN 0.603 nan 8.370 nan 0.000 0.461 69 G N 3.277 112.060 108.800 -0.029 0.000 2.179 69 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 69 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 69 G C 0.567 175.455 174.900 -0.020 0.000 0.977 69 G CA 0.316 45.404 45.100 -0.019 0.000 0.641 69 G HN 0.601 nan 8.290 nan 0.000 0.533 70 M N 0.884 120.464 119.600 -0.032 0.000 2.228 70 M HA 0.568 5.047 4.480 -0.000 0.000 0.351 70 M C -0.048 176.243 176.300 -0.015 0.000 1.233 70 M CA 0.334 55.615 55.300 -0.032 0.000 1.129 70 M CB 0.221 32.788 32.600 -0.055 0.000 1.604 70 M HN 0.161 nan 8.290 nan 0.000 0.457 71 I N 6.692 127.259 120.570 -0.005 0.000 2.411 71 I HA 0.358 4.528 4.170 -0.000 0.000 0.284 71 I C -0.985 175.139 176.117 0.012 0.000 1.012 71 I CA -0.423 60.884 61.300 0.012 0.000 1.119 71 I CB 1.324 39.330 38.000 0.011 0.000 1.261 71 I HN 0.625 nan 8.210 nan 0.000 0.448 72 I N 5.919 126.503 120.570 0.024 0.000 2.441 72 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 72 I C -0.495 175.645 176.117 0.038 0.000 0.994 72 I CA -0.460 60.853 61.300 0.022 0.000 1.144 72 I CB 1.654 39.662 38.000 0.015 0.000 1.314 72 I HN 0.516 nan 8.210 nan 0.000 0.445 73 N N 2.413 121.131 118.700 0.030 0.000 2.483 73 N HA 0.231 4.971 4.740 -0.000 0.000 0.267 73 N C 0.491 176.021 175.510 0.034 0.000 0.998 73 N CA -0.455 52.616 53.050 0.035 0.000 0.918 73 N CB 1.553 40.057 38.487 0.028 0.000 1.215 73 N HN 0.700 nan 8.380 nan 0.000 0.500 74 T N -1.970 112.609 114.554 0.043 0.000 3.081 74 T HA 0.028 4.378 4.350 -0.000 0.000 0.255 74 T C 0.677 175.410 174.700 0.054 0.000 1.113 74 T CA 0.544 62.670 62.100 0.044 0.000 1.082 74 T CB -0.060 68.836 68.868 0.046 0.000 0.939 74 T HN 0.490 nan 8.240 nan 0.000 0.506 75 N N 1.233 119.962 118.700 0.049 0.000 2.466 75 N HA 0.135 4.875 4.740 -0.000 0.000 0.272 75 N C -0.157 175.379 175.510 0.043 0.000 1.455 75 N CA -0.113 52.968 53.050 0.052 0.000 0.875 75 N CB 0.909 39.421 38.487 0.041 0.000 1.372 75 N HN 0.470 nan 8.380 nan 0.000 0.492 76 S N -0.474 115.249 115.700 0.038 0.000 2.608 76 S HA 0.165 4.635 4.470 -0.000 0.000 0.261 76 S C 0.866 175.486 174.600 0.033 0.000 1.314 76 S CA -0.264 57.954 58.200 0.030 0.000 0.992 76 S CB 1.212 64.426 63.200 0.023 0.000 0.935 76 S HN 0.029 nan 8.310 nan 0.000 0.564 77 D N 1.253 121.668 120.400 0.026 0.000 2.144 77 D HA -0.024 4.616 4.640 -0.000 0.000 0.199 77 D C 2.167 178.482 176.300 0.025 0.000 0.984 77 D CA 1.762 55.778 54.000 0.027 0.000 0.834 77 D CB -0.840 39.971 40.800 0.019 0.000 0.955 77 D HN 0.698 nan 8.370 nan 0.000 0.465 78 A N 0.413 123.243 122.820 0.017 0.000 1.930 78 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 78 A C 2.492 180.081 177.584 0.009 0.000 1.175 78 A CA 0.981 53.024 52.037 0.010 0.000 0.627 78 A CB -0.612 18.392 19.000 0.006 0.000 0.815 78 A HN 0.140 nan 8.150 nan 0.000 0.443 79 V N 0.762 120.686 119.914 0.017 0.000 2.270 79 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 79 V C 2.159 178.266 176.094 0.022 0.000 1.043 79 V CA 2.358 64.668 62.300 0.016 0.000 1.014 79 V CB -1.096 30.745 31.823 0.030 0.000 0.645 79 V HN 0.665 nan 8.190 nan 0.000 0.447 80 N N -0.405 118.334 118.700 0.065 0.000 2.223 80 N HA -0.186 4.554 4.740 -0.000 0.000 0.185 80 N C 1.808 177.354 175.510 0.059 0.000 1.016 80 N CA 1.232 54.355 53.050 0.122 0.000 0.863 80 N CB -0.083 38.498 38.487 0.157 0.000 0.983 80 N HN 0.587 nan 8.380 nan 0.000 0.429 81 E N 0.748 120.965 120.200 0.028 0.000 2.106 81 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 81 E C 1.812 178.396 176.600 -0.026 0.000 0.984 81 E CA 0.845 57.249 56.400 0.007 0.000 0.806 81 E CB 0.107 29.811 29.700 0.007 0.000 0.750 81 E HN 0.134 nan 8.360 nan 0.000 0.458 82 K N 1.398 121.776 120.400 -0.035 0.000 2.026 82 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 82 K C 1.765 178.303 176.600 -0.104 0.000 1.048 82 K CA 1.284 57.538 56.287 -0.056 0.000 0.929 82 K CB -0.316 32.157 32.500 -0.045 0.000 0.713 82 K HN 0.079 nan 8.250 nan 0.000 0.439 83 I N 0.574 121.044 120.570 -0.167 0.000 2.179 83 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 83 I C 2.499 178.397 176.117 -0.365 0.000 1.088 83 I CA 1.322 62.422 61.300 -0.333 0.000 1.357 83 I CB -0.313 37.339 38.000 -0.581 0.000 1.051 83 I HN 0.240 nan 8.210 nan 0.000 0.409 84 K N 0.611 120.852 120.400 -0.265 0.000 2.103 84 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 84 K C 2.355 178.902 176.600 -0.089 0.000 1.048 84 K CA 1.765 57.976 56.287 -0.128 0.000 0.930 84 K CB -0.092 32.413 32.500 0.008 0.000 0.716 84 K HN 0.158 nan 8.250 nan 0.000 0.444 85 S N 0.240 115.895 115.700 -0.076 0.000 2.368 85 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 85 S C 1.950 176.519 174.600 -0.053 0.000 1.030 85 S CA 0.784 58.953 58.200 -0.051 0.000 0.999 85 S CB -0.129 63.047 63.200 -0.041 0.000 0.844 85 S HN 0.300 nan 8.310 nan 0.000 0.459 86 R N 0.820 121.277 120.500 -0.073 0.000 2.092 86 R HA 0.126 4.466 4.340 -0.000 0.000 0.231 86 R C 2.249 178.532 176.300 -0.028 0.000 1.119 86 R CA 1.208 57.275 56.100 -0.055 0.000 0.970 86 R CB -1.073 29.185 30.300 -0.071 0.000 0.864 86 R HN 0.534 nan 8.270 nan 0.000 0.440 87 I N 0.317 120.856 120.570 -0.050 0.000 2.394 87 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 87 I C 2.527 178.655 176.117 0.017 0.000 1.136 87 I CA 1.025 62.332 61.300 0.012 0.000 1.425 87 I CB -0.313 37.625 38.000 -0.102 0.000 1.079 87 I HN 0.103 nan 8.210 nan 0.000 0.425 88 S N 0.511 116.193 115.700 -0.030 0.000 2.368 88 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 88 S C 2.027 176.626 174.600 -0.002 0.000 1.030 88 S CA 1.545 59.730 58.200 -0.025 0.000 0.999 88 S CB -0.132 63.051 63.200 -0.029 0.000 0.844 88 S HN 0.451 nan 8.310 nan 0.000 0.459 89 Q N 0.083 119.880 119.800 -0.006 0.000 2.167 89 Q HA 0.032 4.372 4.340 -0.000 0.000 0.202 89 Q C 2.197 178.187 176.000 -0.017 0.000 0.970 89 Q CA 1.339 57.134 55.803 -0.013 0.000 0.855 89 Q CB -0.208 28.517 28.738 -0.022 0.000 0.911 89 Q HN 0.526 nan 8.270 nan 0.000 0.438 90 L N -0.257 120.974 121.223 0.012 0.000 2.156 90 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 90 L C 2.034 178.927 176.870 0.038 0.000 1.095 90 L CA 0.225 55.052 54.840 -0.021 0.000 0.770 90 L CB -0.193 41.854 42.059 -0.020 0.000 0.914 90 L HN 0.247 nan 8.230 nan 0.000 0.439 91 L N -0.064 121.248 121.223 0.148 0.000 2.141 91 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 91 L C 1.904 178.834 176.870 0.100 0.000 1.094 91 L CA 1.679 56.602 54.840 0.139 0.000 0.763 91 L CB -0.769 41.282 42.059 -0.013 0.000 0.908 91 L HN 0.226 nan 8.230 nan 0.000 0.437 92 D N -0.534 119.885 120.400 0.031 0.000 2.310 92 D HA -0.080 4.560 4.640 -0.000 0.000 0.212 92 D C 1.675 177.881 176.300 -0.156 0.000 0.965 92 D CA 1.226 55.230 54.000 0.006 0.000 0.879 92 D CB 0.155 40.949 40.800 -0.011 0.000 0.921 92 D HN 0.580 nan 8.370 nan 0.000 0.510 93 I N -3.013 117.391 120.570 -0.276 0.000 3.936 93 I HA 0.299 4.469 4.170 -0.000 0.000 0.330 93 I C -0.139 175.659 176.117 -0.532 0.000 1.509 93 I CA -0.578 60.291 61.300 -0.719 0.000 1.126 93 I CB 0.131 37.867 38.000 -0.440 0.000 1.115 93 I HN -0.275 nan 8.210 nan 0.000 0.424 94 H N 1.857 120.838 119.070 -0.148 0.000 2.589 94 H HA 0.367 4.923 4.556 -0.000 0.000 0.335 94 H C -0.636 174.930 175.328 0.396 0.000 1.019 94 H CA -0.486 55.627 56.048 0.109 0.000 1.213 94 H CB 1.586 31.382 29.762 0.057 0.000 1.472 94 H HN 0.267 nan 8.280 nan 0.000 0.508 95 E N 5.720 126.017 120.200 0.162 0.000 1.944 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.272 95 E C -0.845 175.859 176.600 0.173 0.000 1.195 95 E CA -0.392 56.081 56.400 0.122 0.000 0.926 95 E CB 0.027 29.674 29.700 -0.088 0.000 1.051 95 E HN 0.408 nan 8.360 nan 0.000 0.404 96 F N 5.432 125.505 119.950 0.205 0.000 2.605 96 F HA 0.218 4.745 4.527 -0.000 0.000 0.352 96 F C -0.538 175.343 175.800 0.136 0.000 1.236 96 F CA -0.432 57.739 58.000 0.286 0.000 1.267 96 F CB -0.049 39.133 39.000 0.304 0.000 1.632 96 F HN 0.230 nan 8.300 nan 0.000 0.639 97 K N 4.083 124.453 120.400 -0.050 0.000 2.687 97 K HA 0.215 4.535 4.320 -0.000 0.000 0.197 97 K C 0.368 176.890 176.600 -0.130 0.000 1.049 97 K CA -0.316 55.893 56.287 -0.129 0.000 1.030 97 K CB 0.286 32.750 32.500 -0.060 0.000 1.261 97 K HN 0.459 nan 8.250 nan 0.000 0.565 98 C N 0.319 119.479 119.300 -0.233 0.000 2.432 98 C HA -0.061 4.398 4.460 -0.000 0.000 0.280 98 C C 2.546 177.479 174.990 -0.095 0.000 1.353 98 C CA 0.949 59.877 59.018 -0.150 0.000 1.766 98 C CB -0.827 26.784 27.740 -0.214 0.000 1.924 98 C HN 1.036 nan 8.230 nan 0.000 0.509 99 G N 2.336 111.076 108.800 -0.100 0.000 2.553 99 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 99 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 99 G C 0.067 174.940 174.900 -0.044 0.000 1.195 99 G CA 1.491 46.551 45.100 -0.066 0.000 0.779 99 G HN 0.571 nan 8.290 nan 0.000 0.577 100 P HA 0.231 nan 4.420 nan 0.000 0.261 100 P C 0.170 177.459 177.300 -0.018 0.000 1.268 100 P CA -0.361 62.724 63.100 -0.025 0.000 0.833 100 P CB -0.029 31.658 31.700 -0.022 0.000 1.231 101 C N 2.644 121.932 119.300 -0.020 0.000 2.601 101 C HA 0.167 4.627 4.460 -0.000 0.000 0.409 101 C C 2.144 177.132 174.990 -0.004 0.000 1.293 101 C CA -0.399 58.616 59.018 -0.006 0.000 2.101 101 C CB -0.782 26.963 27.740 0.007 0.000 2.639 101 C HN 0.407 nan 8.230 nan 0.000 0.592 102 N N 3.136 121.838 118.700 0.002 0.000 2.521 102 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 102 N C 0.718 176.223 175.510 -0.008 0.000 1.146 102 N CA 0.109 53.159 53.050 0.000 0.000 0.893 102 N CB 0.082 38.577 38.487 0.012 0.000 0.975 102 N HN 0.583 nan 8.380 nan 0.000 0.451 103 R N 0.773 121.268 120.500 -0.010 0.000 2.543 103 R HA 0.151 4.491 4.340 -0.000 0.000 0.323 103 R C 1.585 177.879 176.300 -0.011 0.000 1.002 103 R CA -0.265 55.819 56.100 -0.027 0.000 1.106 103 R CB -0.256 30.017 30.300 -0.045 0.000 1.280 103 R HN 0.357 nan 8.270 nan 0.000 0.549 104 R N 2.214 122.708 120.500 -0.009 0.000 2.134 104 R HA -0.219 4.121 4.340 -0.000 0.000 0.248 104 R C 1.409 177.698 176.300 -0.019 0.000 1.143 104 R CA 2.468 58.559 56.100 -0.014 0.000 0.957 104 R CB 0.104 30.388 30.300 -0.027 0.000 0.867 104 R HN 0.379 nan 8.270 nan 0.000 0.441 105 E N -0.549 119.632 120.200 -0.032 0.000 2.478 105 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 105 E C -0.049 176.532 176.600 -0.030 0.000 1.045 105 E CA 0.868 57.246 56.400 -0.037 0.000 0.868 105 E CB -0.069 29.593 29.700 -0.062 0.000 0.885 105 E HN 0.732 nan 8.360 nan 0.000 0.505 106 N N 0.032 118.717 118.700 -0.024 0.000 2.595 106 N HA 0.140 4.880 4.740 -0.000 0.000 0.291 106 N C -1.106 174.397 175.510 -0.012 0.000 1.706 106 N CA -0.697 52.345 53.050 -0.013 0.000 0.867 106 N CB 0.540 39.020 38.487 -0.012 0.000 1.414 106 N HN 0.005 nan 8.380 nan 0.000 0.492 107 C N 1.180 120.486 119.300 0.010 0.000 2.347 107 C HA 0.252 4.712 4.460 -0.000 0.000 0.353 107 C C 1.667 176.695 174.990 0.064 0.000 1.273 107 C CA -0.092 58.948 59.018 0.038 0.000 1.861 107 C CB 0.314 28.105 27.740 0.086 0.000 2.420 107 C HN 0.588 nan 8.230 nan 0.000 0.542 108 E N 2.612 122.858 120.200 0.076 0.000 2.152 108 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 108 E C 1.199 177.883 176.600 0.141 0.000 0.983 108 E CA 1.126 57.583 56.400 0.095 0.000 0.818 108 E CB -0.033 29.723 29.700 0.094 0.000 0.758 108 E HN 0.882 nan 8.360 nan 0.000 0.467 109 F N 1.344 121.292 119.950 -0.003 0.000 2.163 109 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 109 F C 2.030 177.834 175.800 0.006 0.000 1.094 109 F CA 0.656 58.635 58.000 -0.035 0.000 1.290 109 F CB -0.261 38.666 39.000 -0.122 0.000 1.017 109 F HN -0.016 nan 8.300 nan 0.000 0.483 110 L N 1.129 122.372 121.223 0.033 0.000 2.042 110 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 110 L C 2.407 179.252 176.870 -0.041 0.000 1.076 110 L CA 2.069 56.924 54.840 0.024 0.000 0.749 110 L CB -1.117 41.013 42.059 0.119 0.000 0.893 110 L HN 0.212 nan 8.230 nan 0.000 0.432 111 K N -0.755 119.637 120.400 -0.013 0.000 2.057 111 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 111 K C 2.105 178.688 176.600 -0.028 0.000 1.049 111 K CA 1.779 58.060 56.287 -0.010 0.000 0.931 111 K CB -0.212 32.299 32.500 0.017 0.000 0.714 111 K HN 0.434 nan 8.250 nan 0.000 0.440 112 L N 0.389 121.587 121.223 -0.042 0.000 2.093 112 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 112 L C 2.337 179.178 176.870 -0.050 0.000 1.085 112 L CA 0.604 55.455 54.840 0.018 0.000 0.755 112 L CB -0.274 41.789 42.059 0.007 0.000 0.904 112 L HN 0.025 nan 8.230 nan 0.000 0.435 113 V N 0.021 119.751 119.914 -0.307 0.000 2.295 113 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 113 V C 2.434 178.456 176.094 -0.120 0.000 1.049 113 V CA 1.483 63.585 62.300 -0.330 0.000 1.024 113 V CB -0.350 31.143 31.823 -0.550 0.000 0.648 113 V HN 0.264 nan 8.190 nan 0.000 0.447 114 I N 0.185 120.713 120.570 -0.070 0.000 2.142 114 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 114 I C 2.440 178.516 176.117 -0.070 0.000 1.078 114 I CA 1.860 63.138 61.300 -0.037 0.000 1.343 114 I CB -1.267 36.720 38.000 -0.022 0.000 1.046 114 I HN 0.375 nan 8.210 nan 0.000 0.405 115 K N 0.284 120.623 120.400 -0.101 0.000 2.063 115 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 115 K C 1.771 178.121 176.600 -0.416 0.000 1.048 115 K CA 1.772 57.909 56.287 -0.250 0.000 0.928 115 K CB -0.127 32.205 32.500 -0.279 0.000 0.713 115 K HN 0.265 nan 8.250 nan 0.000 0.442 116 Y N 0.536 120.795 120.300 -0.069 0.000 2.458 116 Y HA 0.187 4.737 4.550 -0.000 0.000 0.256 116 Y C -0.135 175.727 175.900 -0.063 0.000 1.159 116 Y CA -0.305 57.758 58.100 -0.061 0.000 1.261 116 Y CB 0.814 39.234 38.460 -0.068 0.000 1.119 116 Y HN -0.089 nan 8.280 nan 0.000 0.524 117 K N -0.464 119.948 120.400 0.020 0.000 3.077 117 K HA -0.207 4.112 4.320 -0.000 0.000 0.264 117 K C 0.128 176.725 176.600 -0.005 0.000 1.008 117 K CA 0.795 57.082 56.287 -0.001 0.000 0.740 117 K CB -1.972 30.527 32.500 -0.001 0.000 1.273 117 K HN 0.347 nan 8.250 nan 0.000 0.477 118 A N 0.932 123.734 122.820 -0.030 0.000 2.407 118 A HA 0.483 4.803 4.320 -0.000 0.000 0.248 118 A C 0.365 177.885 177.584 -0.106 0.000 1.082 118 A CA 0.117 52.112 52.037 -0.069 0.000 0.785 118 A CB 0.432 19.358 19.000 -0.123 0.000 1.020 118 A HN 0.361 nan 8.150 nan 0.000 0.489 119 R N 0.593 121.050 120.500 -0.072 0.000 2.621 119 R HA 0.547 4.887 4.340 -0.000 0.000 0.284 119 R C -0.274 176.002 176.300 -0.041 0.000 0.998 119 R CA -0.454 55.612 56.100 -0.056 0.000 0.895 119 R CB 2.169 32.460 30.300 -0.015 0.000 1.195 119 R HN 0.947 nan 8.270 nan 0.000 0.450 120 A N 1.068 123.870 122.820 -0.030 0.000 2.445 120 A HA 0.097 4.417 4.320 -0.000 0.000 0.242 120 A C 1.202 178.798 177.584 0.021 0.000 1.075 120 A CA 0.203 52.244 52.037 0.006 0.000 0.777 120 A CB 0.430 19.457 19.000 0.045 0.000 1.013 120 A HN 0.932 nan 8.150 nan 0.000 0.493 121 S N 0.813 116.527 115.700 0.023 0.000 2.428 121 S HA 0.006 4.476 4.470 -0.000 0.000 0.230 121 S C 0.659 175.283 174.600 0.040 0.000 1.014 121 S CA 1.308 59.523 58.200 0.025 0.000 0.957 121 S CB -0.145 63.066 63.200 0.019 0.000 0.784 121 S HN 0.754 nan 8.310 nan 0.000 0.499 122 K N 1.650 122.084 120.400 0.056 0.000 2.615 122 K HA 0.459 4.779 4.320 -0.000 0.000 0.249 122 K C -3.397 173.269 176.600 0.111 0.000 0.977 122 K CA -2.065 54.267 56.287 0.076 0.000 0.833 122 K CB 1.608 34.155 32.500 0.079 0.000 1.208 122 K HN -0.067 nan 8.250 nan 0.000 0.443 123 P HA -0.067 nan 4.420 nan 0.000 0.261 123 P C -1.132 176.288 177.300 0.200 0.000 1.183 123 P CA -0.026 63.166 63.100 0.153 0.000 0.761 123 P CB 0.134 31.907 31.700 0.121 0.000 0.785 124 F N 5.432 125.417 119.950 0.058 0.000 2.404 124 F HA 0.295 4.822 4.527 -0.000 0.000 0.359 124 F C -0.308 175.496 175.800 0.006 0.000 1.134 124 F CA -0.406 57.609 58.000 0.025 0.000 1.160 124 F CB -0.122 38.886 39.000 0.014 0.000 1.186 124 F HN 0.135 nan 8.300 nan 0.000 0.526 125 L N 9.073 130.099 121.223 -0.327 0.000 2.556 125 L HA 0.317 4.657 4.340 -0.000 0.000 0.243 125 L C -2.203 174.408 176.870 -0.431 0.000 1.331 125 L CA -1.791 52.858 54.840 -0.319 0.000 0.927 125 L CB 0.544 42.532 42.059 -0.118 0.000 1.219 125 L HN 0.424 nan 8.230 nan 0.000 0.490 126 P HA 0.071 nan 4.420 nan 0.000 0.267 126 P C -0.039 177.139 177.300 -0.203 0.000 1.205 126 P CA -0.202 62.612 63.100 -0.477 0.000 0.765 126 P CB 1.852 33.108 31.700 -0.740 0.000 0.828 127 K N 1.376 121.729 120.400 -0.079 0.000 2.076 127 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 127 K C 0.591 177.193 176.600 0.003 0.000 1.051 127 K CA 1.277 57.544 56.287 -0.034 0.000 0.949 127 K CB -0.354 32.139 32.500 -0.012 0.000 0.726 127 K HN 0.490 nan 8.250 nan 0.000 0.443 128 D N 0.067 120.499 120.400 0.054 0.000 2.454 128 D HA 0.117 4.757 4.640 -0.000 0.000 0.225 128 D C 0.155 176.556 176.300 0.168 0.000 1.081 128 D CA -0.094 53.953 54.000 0.078 0.000 0.864 128 D CB 0.851 41.686 40.800 0.059 0.000 1.040 128 D HN -0.123 nan 8.370 nan 0.000 0.517 129 K N 1.448 121.924 120.400 0.127 0.000 2.439 129 K HA -0.073 4.247 4.320 -0.000 0.000 0.197 129 K C 1.596 178.319 176.600 0.205 0.000 1.041 129 K CA 1.109 57.512 56.287 0.193 0.000 0.970 129 K CB 0.246 32.785 32.500 0.066 0.000 0.773 129 K HN 0.538 nan 8.250 nan 0.000 0.479 130 T N -1.162 113.461 114.554 0.115 0.000 2.995 130 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 130 T C 1.408 176.131 174.700 0.038 0.000 1.091 130 T CA 1.105 63.249 62.100 0.072 0.000 1.128 130 T CB -0.165 68.728 68.868 0.041 0.000 0.891 130 T HN 0.465 nan 8.240 nan 0.000 0.492 131 E N -0.397 119.796 120.200 -0.012 0.000 2.482 131 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 131 E C 0.927 177.340 176.600 -0.311 0.000 1.047 131 E CA 0.425 56.720 56.400 -0.175 0.000 0.869 131 E CB -0.387 29.150 29.700 -0.271 0.000 0.836 131 E HN 0.690 nan 8.360 nan 0.000 0.520 132 Y N 0.388 120.715 120.300 0.046 0.000 2.462 132 Y HA 0.244 4.794 4.550 -0.000 0.000 0.253 132 Y C 0.601 176.533 175.900 0.053 0.000 1.095 132 Y CA -0.329 57.806 58.100 0.060 0.000 1.283 132 Y CB 1.185 39.689 38.460 0.073 0.000 1.138 132 Y HN -0.142 nan 8.280 nan 0.000 0.522 133 V N 1.198 121.216 119.914 0.173 0.000 2.483 133 V HA 0.273 4.393 4.120 -0.000 0.000 0.295 133 V C -0.962 175.189 176.094 0.095 0.000 1.035 133 V CA -0.752 61.624 62.300 0.126 0.000 0.896 133 V CB 1.720 33.608 31.823 0.108 0.000 0.986 133 V HN 0.003 nan 8.190 nan 0.000 0.447 134 D N 3.159 123.621 120.400 0.103 0.000 2.469 134 D HA 0.353 4.992 4.640 -0.000 0.000 0.251 134 D C 0.095 176.461 176.300 0.110 0.000 1.173 134 D CA -0.351 53.712 54.000 0.106 0.000 0.882 134 D CB 1.611 42.490 40.800 0.132 0.000 1.129 134 D HN 0.640 nan 8.370 nan 0.000 0.549 135 E N 2.381 122.637 120.200 0.094 0.000 2.651 135 E HA 0.174 4.524 4.350 -0.000 0.000 0.208 135 E C 1.291 177.949 176.600 0.098 0.000 0.997 135 E CA -0.126 56.328 56.400 0.091 0.000 1.020 135 E CB 0.789 30.535 29.700 0.077 0.000 1.052 135 E HN 0.315 nan 8.360 nan 0.000 0.465 136 R N 0.532 121.097 120.500 0.107 0.000 2.115 136 R HA 0.004 4.344 4.340 -0.000 0.000 0.230 136 R C 1.432 177.809 176.300 0.128 0.000 1.111 136 R CA 0.436 56.599 56.100 0.105 0.000 0.976 136 R CB -0.004 30.353 30.300 0.095 0.000 0.870 136 R HN -0.070 nan 8.270 nan 0.000 0.445 137 S N 0.661 116.453 115.700 0.154 0.000 2.572 137 S HA 0.021 4.491 4.470 -0.000 0.000 0.279 137 S C 0.836 175.535 174.600 0.164 0.000 1.341 137 S CA -0.239 58.064 58.200 0.171 0.000 1.043 137 S CB 0.965 64.267 63.200 0.170 0.000 0.887 137 S HN 0.134 nan 8.310 nan 0.000 0.516 138 K N 2.104 122.633 120.400 0.216 0.000 2.432 138 K HA 0.068 4.388 4.320 -0.000 0.000 0.196 138 K C 1.271 177.984 176.600 0.187 0.000 1.038 138 K CA 0.759 57.184 56.287 0.229 0.000 0.986 138 K CB 0.081 32.759 32.500 0.298 0.000 0.782 138 K HN 0.449 nan 8.250 nan 0.000 0.485 139 S N -0.302 115.477 115.700 0.131 0.000 2.741 139 S HA 0.248 4.718 4.470 -0.000 0.000 0.245 139 S C 0.211 174.799 174.600 -0.021 0.000 1.083 139 S CA -0.248 57.978 58.200 0.044 0.000 0.873 139 S CB 0.683 63.903 63.200 0.033 0.000 0.814 139 S HN 0.011 nan 8.310 nan 0.000 0.476 140 L N 1.941 123.139 121.223 -0.042 0.000 2.341 140 L HA 0.715 5.055 4.340 -0.000 0.000 0.267 140 L C -0.350 176.493 176.870 -0.046 0.000 1.009 140 L CA -0.695 54.075 54.840 -0.116 0.000 0.819 140 L CB 2.096 43.952 42.059 -0.339 0.000 1.323 140 L HN 0.124 nan 8.230 nan 0.000 0.425 141 T N -1.296 113.233 114.554 -0.041 0.000 2.909 141 T HA 0.745 5.095 4.350 -0.000 0.000 0.299 141 T C -0.859 173.852 174.700 0.018 0.000 1.073 141 T CA -0.697 61.416 62.100 0.022 0.000 0.999 141 T CB 2.068 70.961 68.868 0.042 0.000 1.098 141 T HN 0.227 nan 8.240 nan 0.000 0.477 142 V N 2.194 122.152 119.914 0.073 0.000 2.495 142 V HA 0.634 4.754 4.120 -0.000 0.000 0.298 142 V C -0.894 175.255 176.094 0.092 0.000 1.031 142 V CA -0.623 61.730 62.300 0.088 0.000 0.871 142 V CB 1.669 33.585 31.823 0.155 0.000 0.988 142 V HN 1.073 nan 8.190 nan 0.000 0.432 143 D N 3.204 123.652 120.400 0.079 0.000 2.420 143 D HA 0.342 4.982 4.640 -0.000 0.000 0.255 143 D C 0.920 177.275 176.300 0.092 0.000 1.185 143 D CA -0.532 53.520 54.000 0.087 0.000 0.904 143 D CB 1.191 42.020 40.800 0.048 0.000 1.102 143 D HN 0.391 nan 8.370 nan 0.000 0.534 144 R N 0.872 121.471 120.500 0.165 0.000 2.280 144 R HA -0.032 4.308 4.340 -0.000 0.000 0.207 144 R C 1.725 178.109 176.300 0.141 0.000 1.043 144 R CA 1.237 57.450 56.100 0.189 0.000 1.006 144 R CB -0.001 30.478 30.300 0.299 0.000 0.885 144 R HN 0.478 nan 8.270 nan 0.000 0.467 145 T N -1.237 113.336 114.554 0.031 0.000 3.007 145 T HA -0.026 4.324 4.350 -0.000 0.000 0.270 145 T C 1.463 176.077 174.700 -0.145 0.000 1.107 145 T CA 0.744 62.797 62.100 -0.078 0.000 1.118 145 T CB 0.118 68.859 68.868 -0.212 0.000 0.889 145 T HN -0.015 nan 8.240 nan 0.000 0.506 146 K N 0.033 120.348 120.400 -0.143 0.000 2.353 146 K HA 0.284 4.604 4.320 -0.000 0.000 0.195 146 K C 0.737 177.338 176.600 0.002 0.000 1.031 146 K CA -0.248 55.910 56.287 -0.215 0.000 1.079 146 K CB -0.498 31.961 32.500 -0.068 0.000 0.857 146 K HN 0.432 nan 8.250 nan 0.000 0.535 147 C N 2.595 121.894 119.300 -0.001 0.000 2.566 147 C HA 0.231 4.691 4.460 -0.000 0.000 0.393 147 C C 1.792 176.763 174.990 -0.031 0.000 1.309 147 C CA -0.535 58.485 59.018 0.004 0.000 1.801 147 C CB -1.158 26.600 27.740 0.031 0.000 2.493 147 C HN 0.400 nan 8.230 nan 0.000 0.575 148 L N 5.962 127.143 121.223 -0.069 0.000 2.599 148 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 148 L C 1.412 178.261 176.870 -0.035 0.000 1.141 148 L CA 0.150 54.914 54.840 -0.127 0.000 0.877 148 L CB -0.389 41.542 42.059 -0.214 0.000 1.009 148 L HN 0.806 nan 8.230 nan 0.000 0.447 149 L N -0.137 121.105 121.223 0.031 0.000 3.678 149 L HA -0.293 4.047 4.340 -0.000 0.000 0.425 149 L C 1.626 178.602 176.870 0.177 0.000 1.240 149 L CA 0.203 55.127 54.840 0.140 0.000 0.876 149 L CB -1.883 40.262 42.059 0.144 0.000 1.766 149 L HN 0.636 nan 8.230 nan 0.000 0.917 150 C N -2.954 116.412 119.300 0.110 0.000 2.562 150 C HA 0.476 4.936 4.460 -0.000 0.000 0.266 150 C C 2.134 177.226 174.990 0.170 0.000 1.382 150 C CA 0.274 59.356 59.018 0.107 0.000 1.742 150 C CB -0.560 27.211 27.740 0.051 0.000 1.812 150 C HN 1.141 nan 8.230 nan 0.000 0.559 151 G N 1.077 110.010 108.800 0.221 0.000 2.189 151 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 151 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 151 G C 1.094 176.036 174.900 0.069 0.000 0.975 151 G CA 0.770 46.010 45.100 0.234 0.000 0.644 151 G HN 0.634 nan 8.290 nan 0.000 0.537 152 R N -0.249 120.270 120.500 0.031 0.000 2.120 152 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 152 R C 3.046 179.324 176.300 -0.037 0.000 1.123 152 R CA 2.082 58.179 56.100 -0.006 0.000 0.975 152 R CB -0.713 29.585 30.300 -0.003 0.000 0.866 152 R HN 0.900 nan 8.270 nan 0.000 0.446 153 C N -1.444 117.824 119.300 -0.053 0.000 2.457 153 C HA 0.075 4.535 4.460 -0.000 0.000 0.278 153 C C 2.435 177.374 174.990 -0.085 0.000 1.309 153 C CA -0.164 58.812 59.018 -0.069 0.000 1.735 153 C CB -0.891 26.805 27.740 -0.073 0.000 1.992 153 C HN 0.127 nan 8.230 nan 0.000 0.493 154 V N 2.584 122.426 119.914 -0.121 0.000 2.358 154 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 154 V C 2.487 178.563 176.094 -0.030 0.000 1.047 154 V CA 2.677 64.919 62.300 -0.096 0.000 1.035 154 V CB -1.095 30.601 31.823 -0.212 0.000 0.658 154 V HN 0.622 nan 8.190 nan 0.000 0.452 155 N N 0.301 118.996 118.700 -0.008 0.000 2.188 155 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 155 N C 1.905 177.361 175.510 -0.091 0.000 1.018 155 N CA 1.149 54.187 53.050 -0.019 0.000 0.858 155 N CB -0.308 38.176 38.487 -0.005 0.000 0.989 155 N HN 0.472 nan 8.380 nan 0.000 0.426 156 A N 0.342 123.105 122.820 -0.094 0.000 1.930 156 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 156 A C 2.462 179.968 177.584 -0.130 0.000 1.175 156 A CA 1.007 52.976 52.037 -0.113 0.000 0.627 156 A CB -1.119 17.826 19.000 -0.091 0.000 0.815 156 A HN 0.549 nan 8.150 nan 0.000 0.443 157 C N -0.584 118.639 119.300 -0.127 0.000 2.432 157 C HA 0.044 4.504 4.460 -0.000 0.000 0.277 157 C C 2.956 177.787 174.990 -0.266 0.000 1.249 157 C CA 1.245 60.180 59.018 -0.139 0.000 1.725 157 C CB -1.520 26.165 27.740 -0.092 0.000 2.028 157 C HN 0.598 nan 8.230 nan 0.000 0.477 158 G N 0.114 108.644 108.800 -0.450 0.000 2.418 158 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 158 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 158 G C 1.808 176.456 174.900 -0.420 0.000 1.158 158 G CA 0.889 45.462 45.100 -0.879 0.000 0.771 158 G HN 0.685 nan 8.290 nan 0.000 0.545 159 K N 0.194 120.451 120.400 -0.239 0.000 2.007 159 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 159 K C 2.375 178.885 176.600 -0.151 0.000 1.047 159 K CA 1.327 57.519 56.287 -0.160 0.000 0.937 159 K CB -0.196 32.209 32.500 -0.158 0.000 0.718 159 K HN 0.217 nan 8.250 nan 0.000 0.438 160 N N -0.397 118.205 118.700 -0.164 0.000 2.331 160 N HA -0.105 4.635 4.740 -0.000 0.000 0.180 160 N C 1.523 177.092 175.510 0.098 0.000 1.019 160 N CA 1.646 54.631 53.050 -0.108 0.000 0.881 160 N CB 0.251 38.680 38.487 -0.098 0.000 0.972 160 N HN 0.303 nan 8.380 nan 0.000 0.435 161 T N -4.163 110.405 114.554 0.022 0.000 2.964 161 T HA 0.175 4.525 4.350 -0.000 0.000 0.250 161 T C 0.333 175.133 174.700 0.165 0.000 0.982 161 T CA -0.141 62.008 62.100 0.081 0.000 0.959 161 T CB 0.425 69.328 68.868 0.059 0.000 1.141 161 T HN -0.132 nan 8.240 nan 0.000 0.494 162 E N 1.160 121.359 120.200 -0.001 0.000 3.170 162 E HA -0.214 4.136 4.350 -0.000 0.000 0.284 162 E C 1.108 177.709 176.600 0.001 0.000 0.967 162 E CA 1.388 57.759 56.400 -0.048 0.000 0.919 162 E CB -2.222 27.527 29.700 0.080 0.000 1.469 162 E HN 0.903 nan 8.360 nan 0.000 0.444 163 T N -4.174 110.426 114.554 0.077 0.000 3.035 163 T HA -0.042 4.308 4.350 -0.000 0.000 0.259 163 T C 1.059 175.918 174.700 0.264 0.000 1.078 163 T CA 0.758 62.978 62.100 0.201 0.000 1.132 163 T CB -0.260 68.791 68.868 0.305 0.000 0.900 163 T HN 0.237 nan 8.240 nan 0.000 0.480 164 Y N 0.575 120.924 120.300 0.081 0.000 3.491 164 Y HA -0.253 4.297 4.550 -0.000 0.000 0.215 164 Y C 1.656 177.600 175.900 0.074 0.000 1.219 164 Y CA -0.150 57.986 58.100 0.060 0.000 1.485 164 Y CB -2.072 36.411 38.460 0.037 0.000 1.450 164 Y HN 0.468 nan 8.280 nan 0.000 0.603 165 A N -0.753 122.180 122.820 0.188 0.000 2.066 165 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 165 A C 1.244 178.939 177.584 0.184 0.000 1.157 165 A CA 1.040 53.185 52.037 0.179 0.000 0.670 165 A CB -0.027 19.095 19.000 0.203 0.000 0.804 165 A HN 0.365 nan 8.150 nan 0.000 0.453 166 M N 0.797 120.501 119.600 0.173 0.000 2.113 166 M HA 0.448 4.928 4.480 -0.000 0.000 0.352 166 M C -0.746 175.591 176.300 0.062 0.000 1.170 166 M CA 0.013 55.407 55.300 0.157 0.000 1.053 166 M CB 0.524 33.181 32.600 0.094 0.000 1.601 166 M HN 0.147 nan 8.290 nan 0.000 0.459 167 K N 3.522 123.927 120.400 0.007 0.000 2.443 167 K HA 0.538 4.858 4.320 -0.000 0.000 0.251 167 K C -1.410 175.134 176.600 -0.093 0.000 0.972 167 K CA -0.658 55.627 56.287 -0.003 0.000 0.833 167 K CB 1.835 34.362 32.500 0.044 0.000 1.317 167 K HN 0.421 nan 8.250 nan 0.000 0.441 168 F N 2.036 122.018 119.950 0.053 0.000 2.427 168 F HA 0.317 4.844 4.527 -0.000 0.000 0.352 168 F C 0.103 175.913 175.800 0.017 0.000 1.100 168 F CA -0.223 57.798 58.000 0.035 0.000 1.191 168 F CB 0.438 39.455 39.000 0.028 0.000 1.128 168 F HN 0.059 nan 8.300 nan 0.000 0.533 169 L N 3.282 124.620 121.223 0.193 0.000 2.354 169 L HA 0.419 4.759 4.340 -0.000 0.000 0.264 169 L C -0.236 176.687 176.870 0.088 0.000 1.008 169 L CA -0.864 54.035 54.840 0.098 0.000 0.819 169 L CB 2.002 44.085 42.059 0.041 0.000 1.339 169 L HN 0.514 nan 8.230 nan 0.000 0.420 170 N N 2.325 121.055 118.700 0.051 0.000 2.817 170 N HA 0.117 4.857 4.740 -0.000 0.000 0.234 170 N C -1.008 174.513 175.510 0.020 0.000 1.066 170 N CA -0.333 52.738 53.050 0.035 0.000 0.926 170 N CB 0.896 39.396 38.487 0.022 0.000 1.176 170 N HN 0.547 nan 8.380 nan 0.000 0.506 171 K N 3.030 123.442 120.400 0.021 0.000 2.262 171 K HA 0.110 4.430 4.320 -0.000 0.000 0.282 171 K C -0.220 176.382 176.600 0.003 0.000 1.066 171 K CA -0.050 56.241 56.287 0.006 0.000 0.901 171 K CB 0.012 32.514 32.500 0.002 0.000 1.089 171 K HN 0.560 nan 8.250 nan 0.000 0.476 172 N N 3.533 122.232 118.700 -0.002 0.000 2.727 172 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 172 N C 0.458 175.970 175.510 0.004 0.000 1.048 172 N CA 0.352 53.401 53.050 -0.002 0.000 0.714 172 N CB -0.936 37.547 38.487 -0.008 0.000 0.959 172 N HN 1.060 nan 8.380 nan 0.000 0.544 173 G N -1.716 107.086 108.800 0.005 0.000 2.205 173 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.261 173 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.261 173 G C 0.034 174.940 174.900 0.010 0.000 0.980 173 G CA 0.778 45.881 45.100 0.006 0.000 0.632 173 G HN 0.321 nan 8.290 nan 0.000 0.533 174 K N 0.781 121.191 120.400 0.016 0.000 2.267 174 K HA 0.608 4.928 4.320 -0.000 0.000 0.246 174 K C -0.127 176.495 176.600 0.037 0.000 0.954 174 K CA -0.413 55.888 56.287 0.023 0.000 0.824 174 K CB 1.448 33.966 32.500 0.029 0.000 1.167 174 K HN 0.102 nan 8.250 nan 0.000 0.431 175 T N 3.059 117.641 114.554 0.046 0.000 2.794 175 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 175 T C 0.721 175.490 174.700 0.115 0.000 0.949 175 T CA -0.389 61.763 62.100 0.086 0.000 1.101 175 T CB -0.108 68.809 68.868 0.081 0.000 0.905 175 T HN 0.525 nan 8.240 nan 0.000 0.516 176 I N 0.046 120.696 120.570 0.132 0.000 3.239 176 I HA 0.835 5.005 4.170 -0.000 0.000 0.314 176 I C -0.969 175.217 176.117 0.115 0.000 1.126 176 I CA -1.942 59.427 61.300 0.116 0.000 0.973 176 I CB 1.741 39.787 38.000 0.077 0.000 1.252 176 I HN 0.463 nan 8.210 nan 0.000 0.463 177 I N 0.051 120.649 120.570 0.047 0.000 2.750 177 I HA 1.078 5.248 4.170 -0.000 0.000 0.308 177 I C 0.219 176.354 176.117 0.030 0.000 1.016 177 I CA -0.256 61.020 61.300 -0.040 0.000 1.098 177 I CB 1.297 39.208 38.000 -0.149 0.000 1.279 177 I HN 1.015 nan 8.210 nan 0.000 0.454 178 G N 1.256 110.070 108.800 0.023 0.000 2.321 178 G HA2 0.646 4.606 3.960 -0.000 0.000 0.296 178 G HA3 0.646 4.606 3.960 -0.000 0.000 0.296 178 G C -1.459 173.310 174.900 -0.218 0.000 1.287 178 G CA -0.365 44.737 45.100 0.002 0.000 0.846 178 G HN 1.005 nan 8.290 nan 0.000 0.508 179 A N -0.505 121.854 122.820 -0.769 0.000 2.310 179 A HA 0.649 4.969 4.320 -0.000 0.000 0.260 179 A C 0.614 178.005 177.584 -0.322 0.000 1.112 179 A CA 0.365 51.941 52.037 -0.768 0.000 0.804 179 A CB 0.180 18.457 19.000 -1.204 0.000 1.081 179 A HN 0.917 nan 8.150 nan 0.000 0.499 180 E N 0.130 120.208 120.200 -0.205 0.000 2.480 180 E HA 0.055 4.405 4.350 -0.000 0.000 0.258 180 E C -0.621 175.910 176.600 -0.115 0.000 0.984 180 E CA 0.446 56.780 56.400 -0.110 0.000 0.930 180 E CB -0.026 29.634 29.700 -0.066 0.000 0.936 180 E HN 0.550 nan 8.360 nan 0.000 0.466 181 D N 3.944 124.296 120.400 -0.079 0.000 2.983 181 D HA -0.259 4.381 4.640 -0.000 0.000 0.225 181 D C -0.023 176.229 176.300 -0.079 0.000 1.174 181 D CA 1.380 55.341 54.000 -0.065 0.000 0.831 181 D CB -1.120 39.647 40.800 -0.055 0.000 1.104 181 D HN 0.908 nan 8.370 nan 0.000 0.421 182 E N -1.005 119.128 120.200 -0.111 0.000 2.539 182 E HA -0.297 4.053 4.350 -0.000 0.000 0.253 182 E C -0.192 176.329 176.600 -0.133 0.000 1.145 182 E CA 1.047 57.371 56.400 -0.126 0.000 0.738 182 E CB -0.541 29.116 29.700 -0.070 0.000 1.308 182 E HN 0.460 nan 8.360 nan 0.000 0.409 183 K N -0.158 120.145 120.400 -0.161 0.000 2.120 183 K HA 0.201 4.521 4.320 -0.000 0.000 0.245 183 K C 0.394 176.894 176.600 -0.166 0.000 1.024 183 K CA -0.039 56.170 56.287 -0.129 0.000 0.906 183 K CB 0.692 33.125 32.500 -0.111 0.000 1.051 183 K HN 0.284 nan 8.250 nan 0.000 0.491 184 C N 2.165 121.426 119.300 -0.066 0.000 2.634 184 C HA 0.046 4.506 4.460 -0.000 0.000 0.418 184 C C 1.590 176.574 174.990 -0.011 0.000 1.373 184 C CA -0.376 58.646 59.018 0.006 0.000 1.756 184 C CB -1.326 26.453 27.740 0.064 0.000 2.589 184 C HN 0.760 nan 8.230 nan 0.000 0.602 185 F N 2.377 122.330 119.950 0.006 0.000 2.154 185 F HA -0.121 4.406 4.527 -0.000 0.000 0.301 185 F C 1.966 177.743 175.800 -0.039 0.000 1.087 185 F CA 2.302 60.293 58.000 -0.014 0.000 1.274 185 F CB -0.297 38.694 39.000 -0.016 0.000 1.009 185 F HN 0.612 nan 8.300 nan 0.000 0.485 186 D N -0.373 120.119 120.400 0.153 0.000 2.218 186 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 186 D C 1.382 177.693 176.300 0.019 0.000 0.976 186 D CA 1.223 55.248 54.000 0.042 0.000 0.853 186 D CB -0.426 40.464 40.800 0.150 0.000 0.939 186 D HN 0.292 nan 8.370 nan 0.000 0.481 187 D N -0.189 120.229 120.400 0.030 0.000 2.328 187 D HA 0.016 4.656 4.640 -0.000 0.000 0.221 187 D C 0.969 177.251 176.300 -0.029 0.000 1.072 187 D CA 0.323 54.327 54.000 0.006 0.000 0.850 187 D CB 0.297 41.102 40.800 0.010 0.000 0.922 187 D HN 0.292 nan 8.370 nan 0.000 0.516 188 T N -3.154 111.379 114.554 -0.035 0.000 2.841 188 T HA 0.259 4.609 4.350 -0.000 0.000 0.276 188 T C 0.921 175.594 174.700 -0.045 0.000 1.003 188 T CA -0.710 61.361 62.100 -0.047 0.000 0.995 188 T CB 0.940 69.774 68.868 -0.056 0.000 1.260 188 T HN -0.235 nan 8.240 nan 0.000 0.581 189 N N -0.723 117.954 118.700 -0.039 0.000 2.571 189 N HA 0.051 4.791 4.740 -0.000 0.000 0.189 189 N C 0.744 176.311 175.510 0.095 0.000 1.154 189 N CA -0.203 52.823 53.050 -0.039 0.000 0.907 189 N CB -0.245 38.197 38.487 -0.074 0.000 0.977 189 N HN 0.586 nan 8.380 nan 0.000 0.449 190 C N 1.028 120.387 119.300 0.098 0.000 2.502 190 C HA -0.057 4.403 4.460 -0.000 0.000 0.404 190 C C 1.804 176.814 174.990 0.033 0.000 1.409 190 C CA -0.229 58.863 59.018 0.123 0.000 1.648 190 C CB -0.617 27.252 27.740 0.215 0.000 2.571 190 C HN 0.423 nan 8.230 nan 0.000 0.601 191 L N 5.737 126.982 121.223 0.037 0.000 2.558 191 L HA 0.142 4.482 4.340 -0.000 0.000 0.225 191 L C 1.503 178.323 176.870 -0.083 0.000 1.128 191 L CA 0.169 54.995 54.840 -0.022 0.000 0.868 191 L CB -0.452 41.620 42.059 0.022 0.000 1.006 191 L HN 0.849 nan 8.230 nan 0.000 0.454 192 L N -0.593 120.582 121.223 -0.080 0.000 4.001 192 L HA -0.297 4.043 4.340 -0.000 0.000 0.413 192 L C 1.809 178.631 176.870 -0.080 0.000 1.185 192 L CA 0.243 55.020 54.840 -0.104 0.000 0.963 192 L CB -2.280 39.689 42.059 -0.150 0.000 1.976 192 L HN 0.618 nan 8.230 nan 0.000 0.939 193 C N -2.341 116.922 119.300 -0.062 0.000 2.456 193 C HA 0.427 4.887 4.460 -0.000 0.000 0.279 193 C C 2.137 177.088 174.990 -0.065 0.000 1.427 193 C CA 0.309 59.298 59.018 -0.048 0.000 1.778 193 C CB -0.816 26.906 27.740 -0.029 0.000 1.842 193 C HN 1.223 nan 8.230 nan 0.000 0.531 194 G N 0.344 109.088 108.800 -0.092 0.000 2.153 194 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 194 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 194 G C 0.789 175.635 174.900 -0.091 0.000 0.994 194 G CA 0.761 45.797 45.100 -0.106 0.000 0.698 194 G HN 0.570 nan 8.290 nan 0.000 0.521 195 Q N -0.596 119.159 119.800 -0.075 0.000 2.291 195 Q HA -0.085 4.255 4.340 -0.000 0.000 0.205 195 Q C 2.945 178.905 176.000 -0.068 0.000 0.970 195 Q CA 1.737 57.500 55.803 -0.067 0.000 0.876 195 Q CB -0.705 28.001 28.738 -0.054 0.000 0.935 195 Q HN 1.108 nan 8.270 nan 0.000 0.455 196 C N -1.328 117.925 119.300 -0.078 0.000 2.440 196 C HA 0.020 4.480 4.460 -0.000 0.000 0.278 196 C C 2.553 177.515 174.990 -0.046 0.000 1.295 196 C CA -0.165 58.809 59.018 -0.072 0.000 1.738 196 C CB -1.341 26.340 27.740 -0.099 0.000 1.987 196 C HN 0.317 nan 8.230 nan 0.000 0.492 197 I N 1.409 121.949 120.570 -0.049 0.000 2.179 197 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 197 I C 2.703 178.883 176.117 0.106 0.000 1.088 197 I CA 1.483 62.796 61.300 0.022 0.000 1.357 197 I CB -0.462 37.528 38.000 -0.017 0.000 1.051 197 I HN 0.181 nan 8.210 nan 0.000 0.409 198 I N 1.199 121.753 120.570 -0.026 0.000 2.264 198 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 198 I C 2.633 178.797 176.117 0.078 0.000 1.111 198 I CA 1.659 62.924 61.300 -0.059 0.000 1.382 198 I CB -1.481 36.455 38.000 -0.106 0.000 1.060 198 I HN 0.208 nan 8.210 nan 0.000 0.418 199 A N -0.655 122.186 122.820 0.035 0.000 2.167 199 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 199 A C 1.437 179.045 177.584 0.041 0.000 1.151 199 A CA 0.017 52.067 52.037 0.022 0.000 0.735 199 A CB -0.607 18.378 19.000 -0.025 0.000 0.802 199 A HN 0.475 nan 8.150 nan 0.000 0.467 200 C N 1.821 121.162 119.300 0.068 0.000 2.499 200 C HA 0.418 4.878 4.460 -0.000 0.000 0.386 200 C C -0.474 174.511 174.990 -0.007 0.000 1.293 200 C CA -1.344 57.691 59.018 0.029 0.000 1.884 200 C CB 0.604 28.360 27.740 0.027 0.000 2.509 200 C HN 0.459 nan 8.230 nan 0.000 0.566 201 P HA -0.012 nan 4.420 nan 0.000 0.229 201 P C 0.279 177.569 177.300 -0.016 0.000 1.160 201 P CA 1.238 64.336 63.100 -0.002 0.000 0.777 201 P CB -0.083 31.641 31.700 0.040 0.000 0.814 202 V N -4.607 115.296 119.914 -0.019 0.000 3.105 202 V HA 0.820 4.940 4.120 -0.000 0.000 0.311 202 V C 0.796 176.884 176.094 -0.011 0.000 1.282 202 V CA -0.589 61.727 62.300 0.028 0.000 1.065 202 V CB 0.737 32.622 31.823 0.103 0.000 1.136 202 V HN -0.199 nan 8.190 nan 0.000 0.469 203 A N -0.728 122.115 122.820 0.039 0.000 2.412 203 A HA 0.682 5.002 4.320 -0.000 0.000 0.253 203 A C 1.708 179.305 177.584 0.022 0.000 1.334 203 A CA 0.673 52.721 52.037 0.018 0.000 0.929 203 A CB -1.028 17.990 19.000 0.030 0.000 0.983 203 A HN 1.559 nan 8.150 nan 0.000 0.508 204 A N -0.408 122.426 122.820 0.024 0.000 2.014 204 A HA 0.346 4.666 4.320 -0.000 0.000 0.218 204 A C 0.770 178.367 177.584 0.022 0.000 1.163 204 A CA 0.729 52.781 52.037 0.024 0.000 0.652 204 A CB -0.085 18.929 19.000 0.022 0.000 0.808 204 A HN 0.480 nan 8.150 nan 0.000 0.449 205 L N -0.188 121.043 121.223 0.013 0.000 2.386 205 L HA 0.565 4.905 4.340 -0.000 0.000 0.271 205 L C -0.741 176.136 176.870 0.013 0.000 0.993 205 L CA -0.430 54.407 54.840 -0.004 0.000 0.819 205 L CB 2.393 44.434 42.059 -0.029 0.000 1.294 205 L HN 0.066 nan 8.230 nan 0.000 0.414 206 S N 0.192 115.891 115.700 -0.003 0.000 2.638 206 S HA 0.375 4.845 4.470 -0.000 0.000 0.274 206 S C -1.336 173.254 174.600 -0.017 0.000 1.157 206 S CA -0.955 57.253 58.200 0.013 0.000 0.826 206 S CB 2.136 65.351 63.200 0.025 0.000 1.139 206 S HN 0.612 nan 8.310 nan 0.000 0.474 207 E N 0.757 120.951 120.200 -0.010 0.000 2.373 207 E HA 0.237 4.587 4.350 -0.000 0.000 0.263 207 E C -0.645 175.954 176.600 -0.002 0.000 1.073 207 E CA -0.640 55.744 56.400 -0.027 0.000 0.894 207 E CB 0.447 30.124 29.700 -0.038 0.000 1.008 207 E HN 0.297 nan 8.360 nan 0.000 0.420 208 K N 1.546 121.948 120.400 0.003 0.000 2.378 208 K HA 0.030 4.350 4.320 -0.000 0.000 0.288 208 K C -0.344 176.305 176.600 0.082 0.000 1.057 208 K CA -0.047 56.275 56.287 0.057 0.000 0.971 208 K CB 0.447 33.000 32.500 0.090 0.000 0.975 208 K HN 0.489 nan 8.250 nan 0.000 0.475 209 S N 3.836 119.605 115.700 0.114 0.000 2.537 209 S HA 0.014 4.483 4.470 -0.000 0.000 0.286 209 S C -0.034 174.754 174.600 0.314 0.000 1.299 209 S CA -0.170 58.118 58.200 0.146 0.000 1.067 209 S CB 0.142 63.405 63.200 0.106 0.000 0.864 209 S HN 0.691 nan 8.310 nan 0.000 0.494 210 H N 4.483 123.592 119.070 0.065 0.000 2.674 210 H HA 0.336 4.892 4.556 -0.000 0.000 0.274 210 H C 1.196 176.580 175.328 0.094 0.000 1.121 210 H CA -0.227 55.872 56.048 0.085 0.000 1.132 210 H CB 0.189 30.008 29.762 0.095 0.000 1.606 210 H HN 0.510 nan 8.280 nan 0.000 0.558 211 M N 0.015 119.722 119.600 0.178 0.000 2.213 211 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 211 M C 1.025 177.373 176.300 0.081 0.000 1.062 211 M CA 1.137 56.509 55.300 0.120 0.000 1.105 211 M CB -0.259 32.392 32.600 0.086 0.000 1.385 211 M HN 0.212 nan 8.290 nan 0.000 0.417 212 D N -0.267 120.172 120.400 0.066 0.000 2.178 212 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 212 D C 2.162 178.474 176.300 0.021 0.000 0.974 212 D CA 0.809 54.827 54.000 0.030 0.000 0.841 212 D CB -0.123 40.692 40.800 0.025 0.000 0.953 212 D HN 0.377 nan 8.370 nan 0.000 0.478 213 R N 0.365 120.899 120.500 0.057 0.000 2.081 213 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 213 R C 2.373 178.693 176.300 0.033 0.000 1.131 213 R CA 0.797 56.956 56.100 0.099 0.000 0.960 213 R CB -0.396 30.015 30.300 0.186 0.000 0.856 213 R HN 0.096 nan 8.270 nan 0.000 0.436 214 V N 1.519 121.487 119.914 0.090 0.000 2.307 214 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 214 V C 2.440 178.473 176.094 -0.102 0.000 1.045 214 V CA 1.713 64.046 62.300 0.054 0.000 1.024 214 V CB -0.506 31.428 31.823 0.185 0.000 0.651 214 V HN 0.313 nan 8.190 nan 0.000 0.449 215 K N 0.447 120.807 120.400 -0.067 0.000 2.032 215 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 215 K C 2.022 178.536 176.600 -0.143 0.000 1.048 215 K CA 2.070 58.297 56.287 -0.099 0.000 0.927 215 K CB -0.204 32.266 32.500 -0.051 0.000 0.712 215 K HN 0.426 nan 8.250 nan 0.000 0.441 216 N N 0.624 119.239 118.700 -0.141 0.000 2.188 216 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 216 N C 1.626 176.981 175.510 -0.258 0.000 1.018 216 N CA 1.321 54.276 53.050 -0.157 0.000 0.858 216 N CB -0.410 38.010 38.487 -0.111 0.000 0.989 216 N HN 0.327 nan 8.380 nan 0.000 0.426 217 A N 1.107 123.654 122.820 -0.456 0.000 1.898 217 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 217 A C 2.316 179.665 177.584 -0.391 0.000 1.181 217 A CA 0.836 52.469 52.037 -0.672 0.000 0.620 217 A CB -0.696 17.418 19.000 -1.477 0.000 0.819 217 A HN 0.206 nan 8.150 nan 0.000 0.442 218 L N -0.269 120.755 121.223 -0.332 0.000 2.141 218 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 218 L C 1.774 178.522 176.870 -0.203 0.000 1.094 218 L CA 0.954 55.624 54.840 -0.284 0.000 0.763 218 L CB -0.489 41.361 42.059 -0.348 0.000 0.908 218 L HN 0.349 nan 8.230 nan 0.000 0.437 219 N N 0.219 118.813 118.700 -0.177 0.000 2.463 219 N HA 0.044 4.784 4.740 -0.000 0.000 0.181 219 N C 0.600 176.048 175.510 -0.104 0.000 1.078 219 N CA 0.449 53.424 53.050 -0.125 0.000 0.902 219 N CB 0.039 38.463 38.487 -0.105 0.000 0.970 219 N HN 0.135 nan 8.380 nan 0.000 0.451 220 A N 1.655 124.403 122.820 -0.120 0.000 2.350 220 A HA 0.354 4.674 4.320 -0.000 0.000 0.293 220 A C -1.364 176.184 177.584 -0.060 0.000 1.231 220 A CA -1.106 50.881 52.037 -0.083 0.000 0.883 220 A CB 0.553 19.499 19.000 -0.091 0.000 1.133 220 A HN -0.021 nan 8.150 nan 0.000 0.533 221 P HA -0.178 nan 4.420 nan 0.000 0.218 221 P C 1.309 178.606 177.300 -0.005 0.000 1.149 221 P CA 1.300 64.384 63.100 -0.027 0.000 0.817 221 P CB 0.304 31.991 31.700 -0.022 0.000 0.785 222 E N -0.170 120.033 120.200 0.004 0.000 2.481 222 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 222 E C 0.161 176.793 176.600 0.054 0.000 1.047 222 E CA 0.788 57.203 56.400 0.026 0.000 0.867 222 E CB -0.340 29.374 29.700 0.023 0.000 0.858 222 E HN 0.153 nan 8.360 nan 0.000 0.513 223 K N 1.710 122.137 120.400 0.045 0.000 2.211 223 K HA 0.134 4.454 4.320 -0.000 0.000 0.275 223 K C -0.404 176.265 176.600 0.115 0.000 1.024 223 K CA -0.586 55.757 56.287 0.092 0.000 0.887 223 K CB 1.125 33.649 32.500 0.040 0.000 1.084 223 K HN 0.175 nan 8.250 nan 0.000 0.463 224 H N 3.495 122.628 119.070 0.104 0.000 2.690 224 H HA 0.187 4.743 4.556 -0.000 0.000 0.289 224 H C -1.056 174.390 175.328 0.197 0.000 1.089 224 H CA -0.519 55.603 56.048 0.122 0.000 1.299 224 H CB 0.429 30.265 29.762 0.122 0.000 1.405 224 H HN 0.127 nan 8.280 nan 0.000 0.463 225 V N 8.484 128.385 119.914 -0.021 0.000 2.348 225 V HA 0.186 4.306 4.120 -0.000 0.000 0.270 225 V C 0.887 177.084 176.094 0.171 0.000 1.037 225 V CA -0.531 61.877 62.300 0.180 0.000 0.872 225 V CB 0.655 32.568 31.823 0.149 0.000 1.002 225 V HN 0.613 nan 8.190 nan 0.000 0.464 226 I N 4.921 125.642 120.570 0.251 0.000 2.472 226 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 226 I C -0.150 176.034 176.117 0.111 0.000 1.016 226 I CA -0.303 61.085 61.300 0.146 0.000 1.348 226 I CB 1.775 39.910 38.000 0.225 0.000 1.417 226 I HN 0.387 nan 8.210 nan 0.000 0.521 227 V N 5.723 125.576 119.914 -0.102 0.000 2.656 227 V HA 0.882 5.002 4.120 -0.000 0.000 0.307 227 V C -0.890 175.100 176.094 -0.172 0.000 1.051 227 V CA -0.243 61.874 62.300 -0.306 0.000 0.893 227 V CB 1.796 33.002 31.823 -1.029 0.000 0.999 227 V HN 0.837 nan 8.190 nan 0.000 0.426 228 A N 7.611 130.311 122.820 -0.200 0.000 2.402 228 A HA 0.802 5.122 4.320 -0.000 0.000 0.291 228 A C -0.636 176.804 177.584 -0.240 0.000 1.051 228 A CA -0.630 51.254 52.037 -0.255 0.000 0.716 228 A CB 1.538 20.117 19.000 -0.701 0.000 1.223 228 A HN 1.323 nan 8.150 nan 0.000 0.425 229 M N 2.165 121.677 119.600 -0.148 0.000 2.409 229 M HA 0.834 5.314 4.480 -0.000 0.000 0.329 229 M C 0.269 176.479 176.300 -0.150 0.000 1.180 229 M CA -0.387 54.836 55.300 -0.128 0.000 1.053 229 M CB 1.455 34.007 32.600 -0.080 0.000 1.586 229 M HN 0.849 nan 8.290 nan 0.000 0.461 230 A N 2.373 125.116 122.820 -0.127 0.000 2.366 230 A HA 0.468 4.788 4.320 -0.000 0.000 0.249 230 A C -1.797 175.711 177.584 -0.127 0.000 1.084 230 A CA -1.411 50.554 52.037 -0.120 0.000 0.794 230 A CB -0.656 18.297 19.000 -0.078 0.000 1.034 230 A HN 0.805 nan 8.150 nan 0.000 0.491 231 P HA -0.191 nan 4.420 nan 0.000 0.217 231 P C 1.553 178.801 177.300 -0.087 0.000 1.162 231 P CA 2.375 65.394 63.100 -0.134 0.000 0.901 231 P CB 0.003 31.656 31.700 -0.078 0.000 0.793 232 S N -1.141 114.525 115.700 -0.056 0.000 2.447 232 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 232 S C 1.964 176.547 174.600 -0.027 0.000 1.006 232 S CA 0.853 59.032 58.200 -0.035 0.000 0.957 232 S CB -1.085 62.098 63.200 -0.027 0.000 0.773 232 S HN -0.034 nan 8.310 nan 0.000 0.507 233 V N 3.343 123.233 119.914 -0.041 0.000 2.407 233 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 233 V C 2.592 178.677 176.094 -0.015 0.000 1.055 233 V CA 1.930 64.211 62.300 -0.031 0.000 1.049 233 V CB -0.744 31.051 31.823 -0.047 0.000 0.662 233 V HN 0.595 nan 8.190 nan 0.000 0.455 234 R N 1.314 121.796 120.500 -0.030 0.000 2.235 234 R HA 0.056 4.396 4.340 -0.000 0.000 0.213 234 R C 1.675 177.988 176.300 0.022 0.000 1.059 234 R CA 1.382 57.472 56.100 -0.016 0.000 0.997 234 R CB -0.345 29.924 30.300 -0.052 0.000 0.884 234 R HN 0.423 nan 8.270 nan 0.000 0.462 235 A N 0.800 123.634 122.820 0.023 0.000 2.308 235 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 235 A C 1.428 179.052 177.584 0.068 0.000 1.216 235 A CA 0.340 52.405 52.037 0.047 0.000 0.864 235 A CB 0.269 19.289 19.000 0.034 0.000 0.902 235 A HN 0.551 nan 8.150 nan 0.000 0.499 236 S N -2.005 113.731 115.700 0.060 0.000 2.590 236 S HA 0.123 4.593 4.470 -0.000 0.000 0.281 236 S C 1.372 176.004 174.600 0.054 0.000 1.068 236 S CA 0.538 58.779 58.200 0.069 0.000 1.193 236 S CB -0.903 62.327 63.200 0.050 0.000 1.040 236 S HN 0.254 nan 8.310 nan 0.000 0.544 237 I N 2.978 123.572 120.570 0.041 0.000 2.567 237 I HA 0.019 4.189 4.170 -0.000 0.000 0.257 237 I C 2.220 178.386 176.117 0.082 0.000 1.184 237 I CA 1.370 62.682 61.300 0.020 0.000 1.451 237 I CB -0.437 37.548 38.000 -0.025 0.000 1.089 237 I HN 0.511 nan 8.210 nan 0.000 0.441 238 G N 0.143 109.033 108.800 0.150 0.000 2.448 238 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 238 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 238 G C 1.381 176.356 174.900 0.126 0.000 1.127 238 G CA 0.632 45.882 45.100 0.250 0.000 0.766 238 G HN 0.488 nan 8.290 nan 0.000 0.552 239 E N -0.059 120.146 120.200 0.007 0.000 2.160 239 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 239 E C 2.125 178.643 176.600 -0.136 0.000 0.991 239 E CA 0.488 56.810 56.400 -0.131 0.000 0.810 239 E CB -0.166 29.478 29.700 -0.093 0.000 0.742 239 E HN 0.420 nan 8.360 nan 0.000 0.466 240 L N -0.241 120.888 121.223 -0.156 0.000 2.599 240 L HA 0.037 4.377 4.340 -0.000 0.000 0.230 240 L C 0.553 177.046 176.870 -0.629 0.000 1.141 240 L CA 0.113 54.732 54.840 -0.370 0.000 0.877 240 L CB 0.216 41.998 42.059 -0.461 0.000 1.009 240 L HN 0.069 nan 8.230 nan 0.000 0.447 241 F N -0.964 118.933 119.950 -0.089 0.000 2.805 241 F HA 0.230 4.757 4.527 -0.000 0.000 0.317 241 F C 0.925 176.724 175.800 -0.003 0.000 1.146 241 F CA -0.668 57.317 58.000 -0.026 0.000 1.265 241 F CB -0.286 38.738 39.000 0.040 0.000 0.992 241 F HN -0.000 nan 8.300 nan 0.000 0.511 242 N N 0.620 119.339 118.700 0.033 0.000 2.725 242 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 242 N C 0.584 176.095 175.510 0.002 0.000 1.103 242 N CA 0.908 53.952 53.050 -0.010 0.000 0.707 242 N CB -0.989 37.504 38.487 0.011 0.000 1.043 242 N HN 0.444 nan 8.380 nan 0.000 0.553 243 M N -1.040 118.570 119.600 0.015 0.000 2.502 243 M HA 0.236 4.715 4.480 -0.000 0.000 0.243 243 M C 1.364 177.629 176.300 -0.059 0.000 1.130 243 M CA 0.727 56.038 55.300 0.019 0.000 1.055 243 M CB 0.265 32.922 32.600 0.096 0.000 1.457 243 M HN 0.408 nan 8.290 nan 0.000 0.488 244 G N 0.851 109.533 108.800 -0.196 0.000 2.627 244 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.214 244 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.214 244 G C -0.926 173.725 174.900 -0.415 0.000 1.331 244 G CA -0.987 43.905 45.100 -0.346 0.000 0.891 244 G HN 0.198 nan 8.290 nan 0.000 0.539 245 F N 0.667 120.643 119.950 0.044 0.000 2.470 245 F HA 0.593 5.120 4.527 -0.000 0.000 0.329 245 F C 1.413 177.238 175.800 0.042 0.000 1.072 245 F CA 0.622 58.646 58.000 0.040 0.000 0.989 245 F CB 1.681 40.700 39.000 0.031 0.000 1.193 245 F HN 1.902 nan 8.300 nan 0.000 0.481 246 G N 0.858 109.804 108.800 0.245 0.000 2.179 246 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.257 246 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.257 246 G C -0.620 174.347 174.900 0.112 0.000 1.010 246 G CA -0.001 45.191 45.100 0.154 0.000 0.736 246 G HN 0.563 nan 8.290 nan 0.000 0.513 247 V N 0.700 120.674 119.914 0.100 0.000 2.407 247 V HA 0.400 4.520 4.120 -0.000 0.000 0.278 247 V C 0.355 176.492 176.094 0.072 0.000 1.037 247 V CA -0.940 61.405 62.300 0.076 0.000 0.900 247 V CB 1.847 33.710 31.823 0.067 0.000 0.983 247 V HN 0.338 nan 8.190 nan 0.000 0.459 248 D N 4.198 124.631 120.400 0.055 0.000 2.352 248 D HA 0.149 4.789 4.640 -0.000 0.000 0.245 248 D C 0.508 176.820 176.300 0.020 0.000 1.224 248 D CA -0.062 53.963 54.000 0.042 0.000 0.879 248 D CB 1.585 42.409 40.800 0.041 0.000 1.057 248 D HN 0.472 nan 8.370 nan 0.000 0.491 249 V N 1.486 121.417 119.914 0.029 0.000 3.006 249 V HA 0.141 4.261 4.120 -0.000 0.000 0.357 249 V C 1.585 177.638 176.094 -0.068 0.000 1.377 249 V CA -0.339 61.964 62.300 0.004 0.000 1.198 249 V CB -0.125 31.799 31.823 0.168 0.000 1.216 249 V HN 0.337 nan 8.190 nan 0.000 0.520 250 T N 1.985 116.470 114.554 -0.115 0.000 2.665 250 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 250 T C 1.975 176.375 174.700 -0.500 0.000 1.035 250 T CA 2.497 64.417 62.100 -0.300 0.000 1.151 250 T CB -0.534 68.231 68.868 -0.172 0.000 0.862 250 T HN 0.721 nan 8.240 nan 0.000 0.438 251 G N 1.276 109.943 108.800 -0.222 0.000 2.408 251 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 251 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 251 G C 1.615 176.448 174.900 -0.113 0.000 1.150 251 G CA 0.576 45.629 45.100 -0.079 0.000 0.776 251 G HN 0.437 nan 8.290 nan 0.000 0.542 252 K N -0.135 120.126 120.400 -0.233 0.000 2.097 252 K HA 0.074 4.394 4.320 -0.000 0.000 0.205 252 K C 2.408 178.858 176.600 -0.249 0.000 1.050 252 K CA 0.757 56.802 56.287 -0.404 0.000 0.938 252 K CB -0.202 31.779 32.500 -0.865 0.000 0.718 252 K HN 0.322 nan 8.250 nan 0.000 0.442 253 I N 0.183 120.703 120.570 -0.083 0.000 2.226 253 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 253 I C 1.942 178.108 176.117 0.082 0.000 1.100 253 I CA 1.191 62.544 61.300 0.088 0.000 1.374 253 I CB -0.315 37.675 38.000 -0.018 0.000 1.057 253 I HN 0.105 nan 8.210 nan 0.000 0.413 254 Y N 1.084 121.402 120.300 0.030 0.000 2.165 254 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 254 Y C 2.924 178.830 175.900 0.010 0.000 1.155 254 Y CA 1.365 59.474 58.100 0.016 0.000 1.164 254 Y CB -1.611 36.858 38.460 0.015 0.000 0.978 254 Y HN 0.162 nan 8.280 nan 0.000 0.513 255 T N -0.153 114.487 114.554 0.144 0.000 2.777 255 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 255 T C 2.258 177.000 174.700 0.069 0.000 1.040 255 T CA 1.257 63.396 62.100 0.065 0.000 1.141 255 T CB -0.608 68.254 68.868 -0.010 0.000 0.868 255 T HN 0.386 nan 8.240 nan 0.000 0.444 256 A N 1.392 124.260 122.820 0.079 0.000 1.908 256 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 256 A C 2.296 179.982 177.584 0.170 0.000 1.181 256 A CA 1.276 53.390 52.037 0.129 0.000 0.627 256 A CB -0.907 18.230 19.000 0.228 0.000 0.818 256 A HN 0.472 nan 8.150 nan 0.000 0.445 257 L N -1.293 120.045 121.223 0.192 0.000 2.083 257 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 257 L C 2.890 179.938 176.870 0.297 0.000 1.083 257 L CA 1.331 56.335 54.840 0.272 0.000 0.752 257 L CB -0.458 41.674 42.059 0.122 0.000 0.899 257 L HN 0.365 nan 8.230 nan 0.000 0.433 258 R N -0.287 120.314 120.500 0.168 0.000 2.081 258 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 258 R C 2.279 178.627 176.300 0.081 0.000 1.131 258 R CA 1.307 57.472 56.100 0.110 0.000 0.960 258 R CB -0.265 30.071 30.300 0.060 0.000 0.856 258 R HN 0.482 nan 8.270 nan 0.000 0.436 259 Q N 0.362 120.207 119.800 0.076 0.000 2.226 259 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 259 Q C 1.911 177.932 176.000 0.036 0.000 0.975 259 Q CA 0.901 56.732 55.803 0.046 0.000 0.866 259 Q CB 0.038 28.803 28.738 0.044 0.000 0.915 259 Q HN 0.366 nan 8.270 nan 0.000 0.440 260 L N -0.906 120.361 121.223 0.075 0.000 2.552 260 L HA 0.025 4.365 4.340 -0.000 0.000 0.227 260 L C 1.150 177.916 176.870 -0.173 0.000 1.146 260 L CA 0.587 55.426 54.840 -0.002 0.000 0.858 260 L CB -0.025 42.104 42.059 0.117 0.000 0.969 260 L HN 0.446 nan 8.230 nan 0.000 0.451 261 G N -0.958 107.775 108.800 -0.111 0.000 2.159 261 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.227 261 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.227 261 G C 0.109 174.874 174.900 -0.224 0.000 0.986 261 G CA -0.633 44.361 45.100 -0.177 0.000 0.651 261 G HN 0.116 nan 8.290 nan 0.000 0.523 262 F N 1.761 121.677 119.950 -0.057 0.000 2.529 262 F HA 0.303 4.830 4.527 -0.000 0.000 0.365 262 F C 1.584 177.301 175.800 -0.138 0.000 1.102 262 F CA 0.195 58.143 58.000 -0.086 0.000 1.271 262 F CB 0.634 39.602 39.000 -0.054 0.000 1.120 262 F HN -0.007 nan 8.300 nan 0.000 0.579 263 D N 1.074 121.444 120.400 -0.049 0.000 2.194 263 D HA -0.061 4.579 4.640 -0.000 0.000 0.204 263 D C 0.540 176.731 176.300 -0.182 0.000 0.964 263 D CA 1.388 55.254 54.000 -0.224 0.000 0.846 263 D CB 0.246 40.647 40.800 -0.665 0.000 0.962 263 D HN 0.209 nan 8.370 nan 0.000 0.490 264 K N 0.359 120.639 120.400 -0.200 0.000 2.513 264 K HA 0.299 4.619 4.320 -0.000 0.000 0.251 264 K C -1.505 174.836 176.600 -0.432 0.000 0.939 264 K CA -0.436 55.627 56.287 -0.374 0.000 0.793 264 K CB 1.911 34.061 32.500 -0.583 0.000 1.241 264 K HN -0.268 nan 8.250 nan 0.000 0.431 265 I N 6.085 126.398 120.570 -0.427 0.000 2.347 265 I HA 0.303 4.473 4.170 -0.000 0.000 0.283 265 I C -0.357 175.628 176.117 -0.219 0.000 1.058 265 I CA -0.383 60.760 61.300 -0.262 0.000 1.202 265 I CB -0.672 37.228 38.000 -0.167 0.000 1.386 265 I HN 0.445 nan 8.210 nan 0.000 0.475 266 F N 3.365 123.284 119.950 -0.052 0.000 2.590 266 F HA 0.585 5.112 4.527 -0.000 0.000 0.379 266 F C 0.628 176.427 175.800 -0.002 0.000 1.154 266 F CA -0.987 57.010 58.000 -0.005 0.000 1.136 266 F CB 0.599 39.704 39.000 0.175 0.000 1.601 266 F HN 0.283 nan 8.300 nan 0.000 0.504 267 D N -0.045 120.488 120.400 0.222 0.000 2.927 267 D HA 0.248 4.888 4.640 -0.000 0.000 0.219 267 D C 0.441 176.656 176.300 -0.142 0.000 1.248 267 D CA -0.222 53.816 54.000 0.064 0.000 0.861 267 D CB 2.000 42.956 40.800 0.260 0.000 1.677 267 D HN 0.158 nan 8.370 nan 0.000 0.511 268 I N 2.581 122.960 120.570 -0.318 0.000 2.756 268 I HA -0.112 4.058 4.170 -0.000 0.000 0.262 268 I C 1.708 177.718 176.117 -0.179 0.000 1.225 268 I CA 0.750 61.848 61.300 -0.336 0.000 1.472 268 I CB -0.842 36.973 38.000 -0.308 0.000 1.094 268 I HN 0.391 nan 8.210 nan 0.000 0.454 269 N N 0.384 118.954 118.700 -0.216 0.000 2.381 269 N HA -0.210 4.530 4.740 -0.000 0.000 0.182 269 N C 1.865 177.347 175.510 -0.045 0.000 1.025 269 N CA 0.624 53.493 53.050 -0.301 0.000 0.888 269 N CB -0.142 37.904 38.487 -0.735 0.000 0.965 269 N HN 0.222 nan 8.380 nan 0.000 0.438 270 F N 1.693 121.656 119.950 0.021 0.000 2.146 270 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 270 F C 2.305 178.157 175.800 0.087 0.000 1.096 270 F CA 1.380 59.448 58.000 0.114 0.000 1.275 270 F CB -0.568 38.546 39.000 0.191 0.000 1.008 270 F HN -0.105 nan 8.300 nan 0.000 0.480 271 G N -0.421 108.555 108.800 0.294 0.000 2.448 271 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 271 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 271 G C 1.770 176.606 174.900 -0.107 0.000 1.127 271 G CA 0.677 45.877 45.100 0.167 0.000 0.766 271 G HN 0.598 nan 8.290 nan 0.000 0.552 272 A N 1.118 123.749 122.820 -0.315 0.000 1.898 272 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 272 A C 2.075 179.360 177.584 -0.499 0.000 1.181 272 A CA 1.930 53.512 52.037 -0.758 0.000 0.620 272 A CB -0.321 17.834 19.000 -1.408 0.000 0.819 272 A HN 0.250 nan 8.150 nan 0.000 0.442 273 D N -0.401 119.808 120.400 -0.318 0.000 2.178 273 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 273 D C 1.984 178.200 176.300 -0.140 0.000 0.980 273 D CA 1.179 55.071 54.000 -0.179 0.000 0.842 273 D CB -0.312 40.384 40.800 -0.173 0.000 0.948 273 D HN 0.492 nan 8.370 nan 0.000 0.472 274 M N 0.075 119.565 119.600 -0.183 0.000 2.099 274 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 274 M C 2.222 178.540 176.300 0.031 0.000 1.067 274 M CA 1.220 56.487 55.300 -0.055 0.000 1.124 274 M CB -0.341 32.211 32.600 -0.081 0.000 1.353 274 M HN -0.085 nan 8.290 nan 0.000 0.410 275 T N 1.080 115.650 114.554 0.028 0.000 2.746 275 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 275 T C 1.764 176.547 174.700 0.139 0.000 1.039 275 T CA 1.080 63.247 62.100 0.111 0.000 1.142 275 T CB -0.140 68.832 68.868 0.174 0.000 0.866 275 T HN 0.179 nan 8.240 nan 0.000 0.444 276 I N 1.104 121.757 120.570 0.140 0.000 2.315 276 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 276 I C 2.350 178.511 176.117 0.073 0.000 1.117 276 I CA 1.141 62.517 61.300 0.126 0.000 1.404 276 I CB -1.031 37.052 38.000 0.138 0.000 1.071 276 I HN 0.274 nan 8.210 nan 0.000 0.419 277 M N 0.273 119.908 119.600 0.057 0.000 2.080 277 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 277 M C 2.143 178.499 176.300 0.092 0.000 1.068 277 M CA 1.692 57.021 55.300 0.049 0.000 1.109 277 M CB -1.050 31.441 32.600 -0.182 0.000 1.342 277 M HN 0.212 nan 8.290 nan 0.000 0.405 278 E N -0.310 119.956 120.200 0.110 0.000 2.046 278 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 278 E C 1.918 178.571 176.600 0.088 0.000 0.982 278 E CA 1.042 57.532 56.400 0.150 0.000 0.800 278 E CB -0.333 29.497 29.700 0.216 0.000 0.756 278 E HN 0.609 nan 8.360 nan 0.000 0.449 279 E N 0.578 120.815 120.200 0.061 0.000 2.072 279 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 279 E C 1.970 178.521 176.600 -0.081 0.000 0.982 279 E CA 0.811 57.210 56.400 -0.001 0.000 0.803 279 E CB 0.026 29.755 29.700 0.049 0.000 0.755 279 E HN 0.159 nan 8.360 nan 0.000 0.453 280 A N 0.179 122.965 122.820 -0.056 0.000 1.933 280 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 280 A C 2.331 179.952 177.584 0.062 0.000 1.175 280 A CA 1.882 53.850 52.037 -0.116 0.000 0.628 280 A CB -0.863 17.994 19.000 -0.238 0.000 0.814 280 A HN 0.304 nan 8.150 nan 0.000 0.444 281 T N -0.530 114.141 114.554 0.194 0.000 2.746 281 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 281 T C 1.855 176.570 174.700 0.024 0.000 1.039 281 T CA 1.553 63.727 62.100 0.124 0.000 1.142 281 T CB -0.209 68.686 68.868 0.045 0.000 0.866 281 T HN 0.713 nan 8.240 nan 0.000 0.444 282 E N 0.290 120.489 120.200 -0.001 0.000 2.150 282 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 282 E C 2.135 178.691 176.600 -0.073 0.000 0.985 282 E CA 0.635 57.016 56.400 -0.032 0.000 0.814 282 E CB -0.121 29.555 29.700 -0.040 0.000 0.752 282 E HN 0.268 nan 8.360 nan 0.000 0.466 283 L N 0.369 121.507 121.223 -0.141 0.000 2.056 283 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 283 L C 2.201 178.997 176.870 -0.123 0.000 1.078 283 L CA 1.312 56.033 54.840 -0.198 0.000 0.749 283 L CB -0.441 41.367 42.059 -0.418 0.000 0.901 283 L HN 0.014 nan 8.230 nan 0.000 0.433 284 V N -0.356 119.505 119.914 -0.088 0.000 2.407 284 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 284 V C 2.667 178.738 176.094 -0.039 0.000 1.055 284 V CA 1.478 63.745 62.300 -0.055 0.000 1.049 284 V CB -0.671 31.156 31.823 0.008 0.000 0.662 284 V HN 0.511 nan 8.190 nan 0.000 0.455 285 Q N 0.012 119.788 119.800 -0.039 0.000 2.079 285 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 285 Q C 2.425 178.394 176.000 -0.052 0.000 0.974 285 Q CA 1.489 57.268 55.803 -0.041 0.000 0.840 285 Q CB -0.363 28.351 28.738 -0.040 0.000 0.898 285 Q HN 0.591 nan 8.270 nan 0.000 0.430 286 R N 0.029 120.488 120.500 -0.068 0.000 2.115 286 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 286 R C 2.404 178.664 176.300 -0.065 0.000 1.111 286 R CA 0.747 56.760 56.100 -0.146 0.000 0.976 286 R CB -0.272 29.922 30.300 -0.178 0.000 0.870 286 R HN 0.250 nan 8.270 nan 0.000 0.445 287 I N 0.954 121.577 120.570 0.089 0.000 2.179 287 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 287 I C 1.963 178.159 176.117 0.131 0.000 1.088 287 I CA 1.519 62.930 61.300 0.185 0.000 1.357 287 I CB -0.227 37.743 38.000 -0.051 0.000 1.051 287 I HN 0.228 nan 8.210 nan 0.000 0.409 288 E N 0.599 120.826 120.200 0.045 0.000 2.204 288 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 288 E C 1.210 177.820 176.600 0.017 0.000 0.990 288 E CA 0.861 57.280 56.400 0.031 0.000 0.821 288 E CB -0.065 29.636 29.700 0.003 0.000 0.750 288 E HN 0.478 nan 8.360 nan 0.000 0.477 289 N N 0.795 119.484 118.700 -0.018 0.000 2.336 289 N HA 0.007 4.747 4.740 -0.000 0.000 0.189 289 N C -0.403 175.071 175.510 -0.060 0.000 1.113 289 N CA 0.113 53.135 53.050 -0.048 0.000 0.858 289 N CB 0.305 38.740 38.487 -0.086 0.000 0.970 289 N HN 0.074 nan 8.380 nan 0.000 0.471 290 N N 0.551 119.247 118.700 -0.007 0.000 2.735 290 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 290 N C 0.410 175.801 175.510 -0.198 0.000 1.083 290 N CA 1.333 54.426 53.050 0.071 0.000 0.703 290 N CB -1.234 37.314 38.487 0.102 0.000 1.005 290 N HN 0.529 nan 8.380 nan 0.000 0.550 291 G N -1.468 106.895 108.800 -0.730 0.000 2.359 291 G HA2 0.113 4.073 3.960 -0.000 0.000 0.303 291 G HA3 0.113 4.073 3.960 -0.000 0.000 0.303 291 G C -3.290 171.284 174.900 -0.543 0.000 1.293 291 G CA -0.913 43.594 45.100 -0.989 0.000 0.964 291 G HN 0.011 nan 8.290 nan 0.000 0.531 292 P HA 0.579 nan 4.420 nan 0.000 0.271 292 P C -0.811 176.320 177.300 -0.282 0.000 1.216 292 P CA 0.071 63.018 63.100 -0.255 0.000 0.771 292 P CB 0.280 31.947 31.700 -0.055 0.000 0.864 293 F N 3.735 123.729 119.950 0.074 0.000 2.492 293 F HA 0.490 5.017 4.527 -0.000 0.000 0.327 293 F C -1.859 173.959 175.800 0.029 0.000 1.079 293 F CA -2.695 55.332 58.000 0.045 0.000 0.967 293 F CB 0.457 39.473 39.000 0.027 0.000 1.169 293 F HN 0.200 nan 8.300 nan 0.000 0.472 294 P HA 0.274 nan 4.420 nan 0.000 0.274 294 P C -0.804 176.526 177.300 0.050 0.000 1.246 294 P CA -0.635 62.507 63.100 0.070 0.000 0.795 294 P CB 0.722 32.250 31.700 -0.287 0.000 1.006 295 M N 1.937 121.623 119.600 0.142 0.000 2.209 295 M HA 0.440 4.920 4.480 -0.000 0.000 0.355 295 M C -1.417 174.970 176.300 0.146 0.000 1.171 295 M CA -0.397 55.026 55.300 0.204 0.000 1.069 295 M CB 0.206 32.952 32.600 0.244 0.000 1.622 295 M HN 0.106 nan 8.290 nan 0.000 0.459 296 F N 1.688 121.823 119.950 0.307 0.000 2.425 296 F HA 0.456 4.982 4.527 -0.000 0.000 0.331 296 F C 0.916 176.902 175.800 0.310 0.000 1.085 296 F CA -0.548 57.608 58.000 0.261 0.000 1.028 296 F CB 1.578 40.817 39.000 0.397 0.000 1.177 296 F HN 0.584 nan 8.300 nan 0.000 0.487 297 T N -1.730 113.051 114.554 0.380 0.000 2.900 297 T HA 0.246 4.596 4.350 -0.000 0.000 0.307 297 T C 0.628 175.605 174.700 0.462 0.000 1.065 297 T CA -0.135 62.167 62.100 0.338 0.000 1.105 297 T CB 0.929 69.865 68.868 0.112 0.000 0.979 297 T HN 0.690 nan 8.240 nan 0.000 0.544 298 S N -1.344 114.573 115.700 0.362 0.000 2.819 298 S HA 0.097 4.567 4.470 -0.000 0.000 0.249 298 S C 1.604 176.369 174.600 0.277 0.000 1.030 298 S CA -0.137 58.263 58.200 0.334 0.000 1.052 298 S CB -1.072 62.331 63.200 0.339 0.000 1.017 298 S HN 0.984 nan 8.310 nan 0.000 0.576 299 C N -0.275 119.179 119.300 0.256 0.000 2.563 299 C HA 0.462 4.922 4.460 -0.000 0.000 0.268 299 C C 1.249 176.343 174.990 0.174 0.000 1.365 299 C CA -0.744 58.401 59.018 0.211 0.000 1.754 299 C CB -1.944 25.930 27.740 0.224 0.000 1.932 299 C HN 0.715 nan 8.230 nan 0.000 0.536 300 C N 4.354 123.770 119.300 0.193 0.000 2.246 300 C HA 0.497 4.957 4.460 -0.000 0.000 0.329 300 C C -0.287 174.778 174.990 0.126 0.000 1.221 300 C CA -1.742 57.365 59.018 0.149 0.000 1.697 300 C CB 0.352 28.177 27.740 0.143 0.000 2.312 300 C HN 0.510 nan 8.230 nan 0.000 0.509 301 P HA -0.005 nan 4.420 nan 0.000 0.222 301 P C 1.456 178.755 177.300 -0.003 0.000 1.147 301 P CA 1.801 64.926 63.100 0.042 0.000 0.790 301 P CB 0.058 31.815 31.700 0.095 0.000 0.780 302 G N -0.268 108.546 108.800 0.024 0.000 2.404 302 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 302 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 302 G C 1.596 176.525 174.900 0.048 0.000 1.174 302 G CA 0.371 45.478 45.100 0.010 0.000 0.780 302 G HN 0.323 nan 8.290 nan 0.000 0.537 303 W N 1.088 122.325 121.300 -0.105 0.000 2.358 303 W HA -0.127 4.533 4.660 -0.000 0.000 0.303 303 W C 1.984 178.421 176.519 -0.137 0.000 1.208 303 W CA 1.182 58.448 57.345 -0.132 0.000 1.274 303 W CB -0.220 29.160 29.460 -0.134 0.000 1.138 303 W HN 0.087 nan 8.180 nan 0.000 0.515 304 V N 2.102 121.740 119.914 -0.461 0.000 2.332 304 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 304 V C 2.625 178.405 176.094 -0.523 0.000 1.055 304 V CA 2.328 64.198 62.300 -0.717 0.000 1.038 304 V CB -0.943 30.520 31.823 -0.600 0.000 0.651 304 V HN 0.181 nan 8.190 nan 0.000 0.450 305 R N -0.576 119.749 120.500 -0.292 0.000 2.096 305 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 305 R C 2.429 178.651 176.300 -0.131 0.000 1.127 305 R CA 1.713 57.690 56.100 -0.206 0.000 0.968 305 R CB -0.308 29.879 30.300 -0.188 0.000 0.861 305 R HN 0.603 nan 8.270 nan 0.000 0.440 306 Q N 0.202 119.960 119.800 -0.070 0.000 2.084 306 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 306 Q C 1.978 178.024 176.000 0.076 0.000 0.978 306 Q CA 1.604 57.478 55.803 0.118 0.000 0.844 306 Q CB -0.018 28.796 28.738 0.125 0.000 0.898 306 Q HN 0.369 nan 8.270 nan 0.000 0.426 307 A N 0.848 123.466 122.820 -0.337 0.000 1.873 307 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 307 A C 1.765 179.222 177.584 -0.211 0.000 1.186 307 A CA 1.594 53.384 52.037 -0.411 0.000 0.616 307 A CB -0.513 17.839 19.000 -1.080 0.000 0.823 307 A HN 0.512 nan 8.150 nan 0.000 0.442 308 E N -0.041 120.008 120.200 -0.252 0.000 2.110 308 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 308 E C 1.397 177.919 176.600 -0.129 0.000 0.988 308 E CA 1.232 57.537 56.400 -0.159 0.000 0.804 308 E CB -0.146 29.463 29.700 -0.152 0.000 0.745 308 E HN 0.547 nan 8.360 nan 0.000 0.458 309 N N -0.864 117.748 118.700 -0.146 0.000 2.415 309 N HA -0.023 4.716 4.740 -0.000 0.000 0.176 309 N C 0.751 175.980 175.510 -0.467 0.000 1.042 309 N CA 0.896 53.766 53.050 -0.299 0.000 0.902 309 N CB 0.275 38.543 38.487 -0.365 0.000 0.986 309 N HN 0.255 nan 8.380 nan 0.000 0.447 310 Y N -2.032 118.212 120.300 -0.094 0.000 2.494 310 Y HA 0.263 4.813 4.550 -0.000 0.000 0.271 310 Y C -0.183 175.389 175.900 -0.546 0.000 1.113 310 Y CA -0.146 57.804 58.100 -0.250 0.000 1.240 310 Y CB 0.603 38.989 38.460 -0.124 0.000 1.268 310 Y HN -0.129 nan 8.280 nan 0.000 0.510 311 Y N 1.091 121.475 120.300 0.140 0.000 2.473 311 Y HA 0.330 4.880 4.550 -0.000 0.000 0.345 311 Y C -2.008 173.877 175.900 -0.024 0.000 0.932 311 Y CA -2.822 55.319 58.100 0.067 0.000 1.124 311 Y CB 0.408 38.908 38.460 0.067 0.000 1.162 311 Y HN -0.057 nan 8.280 nan 0.000 0.629 312 P HA -0.208 nan 4.420 nan 0.000 0.222 312 P C 1.079 178.403 177.300 0.040 0.000 1.147 312 P CA 1.471 64.577 63.100 0.010 0.000 0.790 312 P CB 0.455 32.150 31.700 -0.009 0.000 0.780 313 E N 0.731 120.979 120.200 0.081 0.000 2.338 313 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 313 E C 1.801 178.466 176.600 0.108 0.000 1.007 313 E CA 0.717 57.174 56.400 0.095 0.000 0.849 313 E CB -1.103 28.666 29.700 0.115 0.000 0.774 313 E HN 0.346 nan 8.360 nan 0.000 0.506 314 L N 0.391 121.669 121.223 0.092 0.000 2.558 314 L HA 0.128 4.468 4.340 -0.000 0.000 0.225 314 L C 2.420 179.312 176.870 0.036 0.000 1.128 314 L CA -0.035 54.846 54.840 0.068 0.000 0.868 314 L CB -0.257 41.743 42.059 -0.097 0.000 1.006 314 L HN 0.033 nan 8.230 nan 0.000 0.454 315 L N 0.138 121.366 121.223 0.009 0.000 2.079 315 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 315 L C 2.399 179.332 176.870 0.106 0.000 1.081 315 L CA 1.356 56.209 54.840 0.021 0.000 0.752 315 L CB -0.587 41.488 42.059 0.027 0.000 0.896 315 L HN 0.455 nan 8.230 nan 0.000 0.433 316 N N 0.224 118.988 118.700 0.107 0.000 2.459 316 N HA -0.146 4.594 4.740 -0.000 0.000 0.181 316 N C 1.237 176.836 175.510 0.149 0.000 1.046 316 N CA 0.682 53.798 53.050 0.109 0.000 0.904 316 N CB 0.076 38.612 38.487 0.082 0.000 0.964 316 N HN 0.476 nan 8.380 nan 0.000 0.444 317 N N 0.378 119.209 118.700 0.219 0.000 2.467 317 N HA -0.018 4.722 4.740 -0.000 0.000 0.184 317 N C -0.190 175.565 175.510 0.408 0.000 1.106 317 N CA 0.021 53.263 53.050 0.320 0.000 0.892 317 N CB 0.414 39.191 38.487 0.483 0.000 0.969 317 N HN 0.122 nan 8.380 nan 0.000 0.454 318 L N 1.116 122.547 121.223 0.346 0.000 2.426 318 L HA 0.030 4.370 4.340 -0.000 0.000 0.271 318 L C 0.992 178.028 176.870 0.276 0.000 1.169 318 L CA 0.401 55.460 54.840 0.365 0.000 0.836 318 L CB 0.848 43.070 42.059 0.272 0.000 1.112 318 L HN -0.119 nan 8.230 nan 0.000 0.465 319 S N 0.717 116.586 115.700 0.281 0.000 2.546 319 S HA -0.012 4.458 4.470 -0.000 0.000 0.290 319 S C 1.331 175.997 174.600 0.110 0.000 1.290 319 S CA 0.112 58.415 58.200 0.171 0.000 1.069 319 S CB 0.369 63.684 63.200 0.190 0.000 0.846 319 S HN 0.773 nan 8.310 nan 0.000 0.495 320 S N 4.206 119.893 115.700 -0.022 0.000 2.522 320 S HA 0.201 4.671 4.470 -0.000 0.000 0.227 320 S C 0.816 175.296 174.600 -0.200 0.000 0.986 320 S CA 0.166 58.300 58.200 -0.111 0.000 0.929 320 S CB -0.451 62.628 63.200 -0.202 0.000 0.769 320 S HN 1.033 nan 8.310 nan 0.000 0.529 321 A N 2.100 124.808 122.820 -0.185 0.000 2.520 321 A HA 0.287 4.607 4.320 -0.000 0.000 0.245 321 A C 0.441 178.091 177.584 0.109 0.000 1.072 321 A CA -0.221 51.790 52.037 -0.043 0.000 0.761 321 A CB 0.002 19.027 19.000 0.042 0.000 1.004 321 A HN 0.534 nan 8.150 nan 0.000 0.499 322 K N 1.503 121.995 120.400 0.153 0.000 2.276 322 K HA 0.222 4.542 4.320 -0.000 0.000 0.259 322 K C 1.007 177.695 176.600 0.146 0.000 1.001 322 K CA 0.400 56.775 56.287 0.146 0.000 0.927 322 K CB 0.398 32.966 32.500 0.112 0.000 0.969 322 K HN 0.907 nan 8.250 nan 0.000 0.490 323 S N 1.289 117.074 115.700 0.143 0.000 2.580 323 S HA 0.046 4.516 4.470 -0.000 0.000 0.266 323 S C -1.887 172.788 174.600 0.125 0.000 1.354 323 S CA -1.104 57.188 58.200 0.152 0.000 1.008 323 S CB 0.713 63.994 63.200 0.135 0.000 0.898 323 S HN 0.338 nan 8.310 nan 0.000 0.555 324 P HA -0.206 nan 4.420 nan 0.000 0.216 324 P C 1.774 179.127 177.300 0.089 0.000 1.154 324 P CA 1.657 64.788 63.100 0.052 0.000 0.865 324 P CB -0.022 31.646 31.700 -0.053 0.000 0.789 325 Q N -0.693 119.145 119.800 0.064 0.000 2.020 325 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 325 Q C 2.093 178.168 176.000 0.124 0.000 0.982 325 Q CA 1.539 57.380 55.803 0.062 0.000 0.838 325 Q CB -0.362 28.394 28.738 0.030 0.000 0.899 325 Q HN 0.168 nan 8.270 nan 0.000 0.423 326 Q N 0.212 120.066 119.800 0.090 0.000 2.172 326 Q HA -0.052 4.287 4.340 -0.000 0.000 0.200 326 Q C 2.060 178.116 176.000 0.094 0.000 0.964 326 Q CA 0.852 56.695 55.803 0.067 0.000 0.855 326 Q CB -0.137 28.602 28.738 0.001 0.000 0.918 326 Q HN 0.509 nan 8.270 nan 0.000 0.444 327 I N 0.044 120.680 120.570 0.110 0.000 2.439 327 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 327 I C 1.999 178.185 176.117 0.116 0.000 1.139 327 I CA 0.549 61.900 61.300 0.085 0.000 1.438 327 I CB -0.020 38.025 38.000 0.074 0.000 1.085 327 I HN 0.044 nan 8.210 nan 0.000 0.427 328 F N 1.250 121.229 119.950 0.049 0.000 2.102 328 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 328 F C 2.253 178.102 175.800 0.081 0.000 1.105 328 F CA 1.826 59.879 58.000 0.089 0.000 1.239 328 F CB -0.862 38.187 39.000 0.080 0.000 0.991 328 F HN 0.032 nan 8.300 nan 0.000 0.474 329 G N -0.842 108.141 108.800 0.305 0.000 2.440 329 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 329 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 329 G C 1.639 176.588 174.900 0.081 0.000 1.154 329 G CA 1.419 46.635 45.100 0.192 0.000 0.767 329 G HN 0.391 nan 8.290 nan 0.000 0.552 330 T N 1.640 116.240 114.554 0.076 0.000 2.684 330 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 330 T C 2.772 177.541 174.700 0.114 0.000 1.036 330 T CA 1.644 63.793 62.100 0.082 0.000 1.148 330 T CB -0.375 68.536 68.868 0.072 0.000 0.863 330 T HN 0.378 nan 8.240 nan 0.000 0.436 331 A N 1.604 124.480 122.820 0.095 0.000 2.015 331 A HA -0.035 4.284 4.320 -0.000 0.000 0.219 331 A C 2.504 180.112 177.584 0.040 0.000 1.163 331 A CA 1.764 53.906 52.037 0.175 0.000 0.646 331 A CB -0.678 18.415 19.000 0.154 0.000 0.806 331 A HN 0.592 nan 8.150 nan 0.000 0.448 332 S N -0.706 114.938 115.700 -0.092 0.000 2.453 332 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 332 S C 1.405 176.072 174.600 0.113 0.000 1.005 332 S CA 1.051 59.218 58.200 -0.055 0.000 0.949 332 S CB -0.043 63.105 63.200 -0.088 0.000 0.774 332 S HN 0.400 nan 8.310 nan 0.000 0.510 333 K N 1.164 121.612 120.400 0.081 0.000 2.353 333 K HA 0.226 4.546 4.320 -0.000 0.000 0.195 333 K C 1.671 178.300 176.600 0.049 0.000 1.031 333 K CA 1.018 57.351 56.287 0.076 0.000 1.079 333 K CB 0.318 32.858 32.500 0.067 0.000 0.857 333 K HN 0.743 nan 8.250 nan 0.000 0.535 334 T N -3.036 111.543 114.554 0.042 0.000 3.330 334 T HA -0.005 4.345 4.350 -0.000 0.000 0.240 334 T C 1.829 176.354 174.700 -0.292 0.000 0.988 334 T CA -0.099 62.013 62.100 0.019 0.000 1.253 334 T CB -0.807 68.185 68.868 0.206 0.000 1.163 334 T HN -0.022 nan 8.240 nan 0.000 0.382 335 Y N 1.154 121.061 120.300 -0.654 0.000 2.145 335 Y HA -0.066 4.484 4.550 -0.000 0.000 0.286 335 Y C 2.417 178.015 175.900 -0.503 0.000 1.145 335 Y CA 1.297 58.735 58.100 -1.104 0.000 1.148 335 Y CB -0.802 37.188 38.460 -0.783 0.000 0.981 335 Y HN 0.345 nan 8.280 nan 0.000 0.507 336 Y N 1.194 121.173 120.300 -0.535 0.000 2.181 336 Y HA -0.043 4.506 4.550 -0.000 0.000 0.288 336 Y C -0.836 174.831 175.900 -0.388 0.000 1.146 336 Y CA 1.228 59.035 58.100 -0.489 0.000 1.164 336 Y CB -1.716 36.623 38.460 -0.202 0.000 0.982 336 Y HN 0.132 nan 8.280 nan 0.000 0.515 337 P HA -0.227 nan 4.420 nan 0.000 0.216 337 P C 2.012 179.079 177.300 -0.388 0.000 1.153 337 P CA 2.834 65.685 63.100 -0.415 0.000 0.858 337 P CB -0.320 31.246 31.700 -0.222 0.000 0.789 338 S N -0.329 115.133 115.700 -0.398 0.000 2.447 338 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 338 S C 1.634 176.033 174.600 -0.336 0.000 1.006 338 S CA 1.197 59.215 58.200 -0.303 0.000 0.957 338 S CB -1.410 61.638 63.200 -0.253 0.000 0.773 338 S HN 0.339 nan 8.310 nan 0.000 0.507 339 I N -0.528 119.746 120.570 -0.493 0.000 3.941 339 I HA 0.442 4.612 4.170 -0.000 0.000 0.335 339 I C 1.203 177.121 176.117 -0.331 0.000 1.402 339 I CA 0.163 61.234 61.300 -0.381 0.000 1.112 339 I CB 0.496 38.222 38.000 -0.456 0.000 1.043 339 I HN 0.355 nan 8.210 nan 0.000 0.395 340 S N -0.811 114.642 115.700 -0.411 0.000 2.648 340 S HA 0.421 4.891 4.470 -0.000 0.000 0.270 340 S C 1.553 175.967 174.600 -0.309 0.000 1.082 340 S CA 0.462 58.422 58.200 -0.400 0.000 1.116 340 S CB 0.614 63.389 63.200 -0.709 0.000 1.040 340 S HN 0.743 nan 8.310 nan 0.000 0.572 341 G N 1.640 110.267 108.800 -0.288 0.000 2.179 341 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 341 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 341 G C -0.048 174.728 174.900 -0.205 0.000 0.977 341 G CA 0.295 45.273 45.100 -0.203 0.000 0.641 341 G HN 0.568 nan 8.290 nan 0.000 0.533 342 L N 1.120 122.167 121.223 -0.293 0.000 2.456 342 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 342 L C 0.774 177.548 176.870 -0.159 0.000 1.189 342 L CA -0.520 54.172 54.840 -0.246 0.000 0.846 342 L CB 0.507 42.345 42.059 -0.367 0.000 1.111 342 L HN 0.142 nan 8.230 nan 0.000 0.475 343 D N 3.738 124.085 120.400 -0.088 0.000 2.383 343 D HA 0.060 4.700 4.640 -0.000 0.000 0.252 343 D C -1.642 174.642 176.300 -0.027 0.000 1.166 343 D CA -1.640 52.331 54.000 -0.047 0.000 0.879 343 D CB 1.693 42.483 40.800 -0.017 0.000 1.164 343 D HN 0.206 nan 8.370 nan 0.000 0.462 344 P HA -0.205 nan 4.420 nan 0.000 0.216 344 P C 1.264 178.589 177.300 0.042 0.000 1.154 344 P CA 1.347 64.453 63.100 0.010 0.000 0.865 344 P CB 0.182 31.888 31.700 0.010 0.000 0.789 345 K N -0.492 119.931 120.400 0.037 0.000 2.211 345 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 345 K C 1.117 177.768 176.600 0.084 0.000 1.047 345 K CA 1.434 57.753 56.287 0.052 0.000 0.935 345 K CB -0.470 32.052 32.500 0.038 0.000 0.728 345 K HN 0.104 nan 8.250 nan 0.000 0.452 346 N N 0.380 119.130 118.700 0.084 0.000 2.353 346 N HA -0.003 4.737 4.740 -0.000 0.000 0.185 346 N C -0.216 175.412 175.510 0.196 0.000 1.098 346 N CA 0.098 53.222 53.050 0.123 0.000 0.872 346 N CB 0.429 38.967 38.487 0.086 0.000 0.970 346 N HN -0.098 nan 8.380 nan 0.000 0.467 347 V N 2.049 122.076 119.914 0.189 0.000 2.470 347 V HA 0.096 4.216 4.120 -0.000 0.000 0.276 347 V C -0.351 175.916 176.094 0.289 0.000 1.040 347 V CA -0.269 62.197 62.300 0.277 0.000 1.008 347 V CB 0.100 32.070 31.823 0.244 0.000 0.990 347 V HN 0.024 nan 8.190 nan 0.000 0.477 348 F N 4.071 124.135 119.950 0.190 0.000 2.403 348 F HA 0.499 5.026 4.527 -0.000 0.000 0.355 348 F C 0.439 176.349 175.800 0.182 0.000 1.119 348 F CA -0.198 57.894 58.000 0.154 0.000 1.007 348 F CB 1.450 40.524 39.000 0.123 0.000 1.194 348 F HN 0.459 nan 8.300 nan 0.000 0.443 349 T N 5.867 120.449 114.554 0.046 0.000 2.749 349 T HA 0.550 4.900 4.350 -0.000 0.000 0.287 349 T C -0.662 174.104 174.700 0.110 0.000 0.970 349 T CA -0.512 61.681 62.100 0.155 0.000 0.980 349 T CB 1.235 70.203 68.868 0.167 0.000 0.924 349 T HN 0.266 nan 8.240 nan 0.000 0.456 350 V N 4.160 124.194 119.914 0.201 0.000 2.495 350 V HA 0.650 4.770 4.120 -0.000 0.000 0.298 350 V C 0.552 176.665 176.094 0.032 0.000 1.031 350 V CA -0.915 61.487 62.300 0.170 0.000 0.871 350 V CB 1.829 33.816 31.823 0.274 0.000 0.988 350 V HN 1.076 nan 8.190 nan 0.000 0.432 351 T N 1.483 116.044 114.554 0.011 0.000 2.940 351 T HA 0.787 5.137 4.350 -0.000 0.000 0.288 351 T C -0.700 173.967 174.700 -0.056 0.000 1.033 351 T CA -0.767 61.291 62.100 -0.070 0.000 1.033 351 T CB 1.873 70.695 68.868 -0.077 0.000 1.079 351 T HN 0.304 nan 8.240 nan 0.000 0.496 352 V N 3.545 123.405 119.914 -0.091 0.000 2.357 352 V HA 0.522 4.642 4.120 -0.000 0.000 0.284 352 V C -0.274 175.780 176.094 -0.067 0.000 1.018 352 V CA -0.723 61.538 62.300 -0.067 0.000 0.841 352 V CB 1.105 32.883 31.823 -0.074 0.000 0.991 352 V HN 0.868 nan 8.190 nan 0.000 0.437 353 M N 6.623 126.192 119.600 -0.053 0.000 2.535 353 M HA 0.472 4.952 4.480 -0.000 0.000 0.314 353 M C -2.237 174.035 176.300 -0.047 0.000 1.153 353 M CA -2.266 53.004 55.300 -0.050 0.000 0.924 353 M CB 2.722 35.296 32.600 -0.044 0.000 1.710 353 M HN 0.273 nan 8.290 nan 0.000 0.451 354 P HA 0.103 nan 4.420 nan 0.000 0.255 354 P C -0.151 177.120 177.300 -0.048 0.000 1.427 354 P CA 0.215 63.288 63.100 -0.045 0.000 0.863 354 P CB -0.013 31.665 31.700 -0.037 0.000 1.444 355 C N -0.072 119.200 119.300 -0.047 0.000 2.880 355 C HA 0.458 4.918 4.460 -0.000 0.000 0.320 355 C C 1.902 176.862 174.990 -0.051 0.000 1.176 355 C CA 0.054 59.045 59.018 -0.044 0.000 1.390 355 C CB 1.207 28.932 27.740 -0.025 0.000 1.846 355 C HN 0.286 nan 8.230 nan 0.000 0.478 356 T N 0.396 114.918 114.554 -0.053 0.000 3.009 356 T HA -0.026 4.324 4.350 -0.000 0.000 0.258 356 T C 1.704 176.392 174.700 -0.021 0.000 1.063 356 T CA 1.568 63.635 62.100 -0.055 0.000 1.139 356 T CB -0.205 68.622 68.868 -0.069 0.000 0.890 356 T HN 0.628 nan 8.240 nan 0.000 0.471 357 S N 0.832 116.527 115.700 -0.007 0.000 2.423 357 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 357 S C 2.031 176.686 174.600 0.091 0.000 1.014 357 S CA 0.614 58.835 58.200 0.035 0.000 0.965 357 S CB -0.357 62.849 63.200 0.010 0.000 0.785 357 S HN 0.317 nan 8.310 nan 0.000 0.495 358 K N 1.272 121.699 120.400 0.045 0.000 2.209 358 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 358 K C 1.866 178.491 176.600 0.042 0.000 1.048 358 K CA 0.944 57.257 56.287 0.043 0.000 0.940 358 K CB -0.194 32.311 32.500 0.008 0.000 0.729 358 K HN 0.419 nan 8.250 nan 0.000 0.451 359 K N -0.294 120.116 120.400 0.017 0.000 2.097 359 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 359 K C 2.003 178.675 176.600 0.120 0.000 1.050 359 K CA 1.049 57.340 56.287 0.008 0.000 0.938 359 K CB -0.227 32.195 32.500 -0.130 0.000 0.718 359 K HN 0.021 nan 8.250 nan 0.000 0.442 360 F N 2.350 122.309 119.950 0.014 0.000 2.113 360 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 360 F C 2.353 178.167 175.800 0.023 0.000 1.103 360 F CA 1.534 59.552 58.000 0.029 0.000 1.248 360 F CB -0.044 38.968 39.000 0.019 0.000 0.999 360 F HN 0.052 nan 8.300 nan 0.000 0.475 361 E N 0.186 120.477 120.200 0.151 0.000 2.058 361 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 361 E C 2.247 178.801 176.600 -0.076 0.000 0.997 361 E CA 1.154 57.578 56.400 0.040 0.000 0.801 361 E CB -0.372 29.380 29.700 0.086 0.000 0.746 361 E HN 0.449 nan 8.360 nan 0.000 0.450 362 A N 0.773 123.575 122.820 -0.030 0.000 2.019 362 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 362 A C 1.402 178.943 177.584 -0.072 0.000 1.164 362 A CA 1.672 53.689 52.037 -0.033 0.000 0.644 362 A CB -0.129 18.889 19.000 0.031 0.000 0.805 362 A HN 0.228 nan 8.150 nan 0.000 0.449 363 D N -0.642 119.692 120.400 -0.111 0.000 2.340 363 D HA 0.097 4.737 4.640 -0.000 0.000 0.217 363 D C 0.254 176.403 176.300 -0.251 0.000 1.081 363 D CA -0.008 53.904 54.000 -0.147 0.000 0.842 363 D CB -0.021 40.719 40.800 -0.101 0.000 0.934 363 D HN 0.341 nan 8.370 nan 0.000 0.511 364 R N 1.174 121.486 120.500 -0.312 0.000 2.449 364 R HA 0.058 4.398 4.340 -0.000 0.000 0.296 364 R C -1.436 174.774 176.300 -0.150 0.000 1.047 364 R CA -1.024 54.899 56.100 -0.295 0.000 1.018 364 R CB 0.557 30.707 30.300 -0.249 0.000 0.962 364 R HN -0.071 nan 8.270 nan 0.000 0.428 365 P HA -0.228 nan 4.420 nan 0.000 0.216 365 P C 0.466 177.771 177.300 0.008 0.000 1.154 365 P CA 1.515 64.598 63.100 -0.028 0.000 0.865 365 P CB 0.222 31.922 31.700 -0.001 0.000 0.789 366 Q N -1.915 117.923 119.800 0.064 0.000 2.444 366 Q HA 0.101 4.441 4.340 -0.000 0.000 0.206 366 Q C 0.440 176.504 176.000 0.106 0.000 0.948 366 Q CA 0.256 56.149 55.803 0.150 0.000 0.946 366 Q CB -0.179 28.761 28.738 0.336 0.000 1.027 366 Q HN 0.250 nan 8.270 nan 0.000 0.513 367 M N 2.486 122.038 119.600 -0.079 0.000 3.706 367 M HA 0.106 4.586 4.480 -0.000 0.000 0.204 367 M C -0.432 175.837 176.300 -0.053 0.000 1.455 367 M CA 0.713 55.924 55.300 -0.149 0.000 1.659 367 M CB -1.346 31.108 32.600 -0.243 0.000 1.076 367 M HN 0.212 nan 8.290 nan 0.000 0.577 368 E N -0.136 120.067 120.200 0.004 0.000 2.416 368 E HA 0.654 5.004 4.350 -0.000 0.000 0.280 368 E C -1.434 175.189 176.600 0.039 0.000 1.055 368 E CA -1.164 55.245 56.400 0.014 0.000 0.825 368 E CB 2.263 31.965 29.700 0.003 0.000 1.312 368 E HN 0.160 nan 8.360 nan 0.000 0.452 369 K N 0.876 121.299 120.400 0.038 0.000 2.535 369 K HA 0.255 4.575 4.320 -0.000 0.000 0.251 369 K C -1.189 175.433 176.600 0.036 0.000 0.942 369 K CA -0.419 55.894 56.287 0.043 0.000 0.798 369 K CB 1.170 33.703 32.500 0.055 0.000 1.267 369 K HN 0.627 nan 8.250 nan 0.000 0.434 370 D N 3.194 123.613 120.400 0.030 0.000 2.772 370 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 370 D C 0.636 176.950 176.300 0.023 0.000 1.143 370 D CA 1.878 55.893 54.000 0.026 0.000 0.700 370 D CB -1.224 39.593 40.800 0.028 0.000 1.076 370 D HN 1.107 nan 8.370 nan 0.000 0.430 371 G N -1.600 107.212 108.800 0.020 0.000 2.189 371 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.267 371 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.267 371 G C 0.080 174.988 174.900 0.014 0.000 0.975 371 G CA 0.471 45.581 45.100 0.017 0.000 0.644 371 G HN 0.389 nan 8.290 nan 0.000 0.537 372 L N 1.640 122.873 121.223 0.017 0.000 2.265 372 L HA 0.566 4.906 4.340 -0.000 0.000 0.289 372 L C 0.850 177.721 176.870 0.002 0.000 1.033 372 L CA -1.285 53.562 54.840 0.013 0.000 0.814 372 L CB 1.195 43.270 42.059 0.026 0.000 1.203 372 L HN 0.085 nan 8.230 nan 0.000 0.423 373 R N 2.119 122.605 120.500 -0.024 0.000 2.623 373 R HA 0.029 4.369 4.340 -0.000 0.000 0.271 373 R C 0.585 176.868 176.300 -0.027 0.000 1.043 373 R CA -0.285 55.791 56.100 -0.041 0.000 1.083 373 R CB 0.400 30.649 30.300 -0.084 0.000 0.974 373 R HN 0.501 nan 8.270 nan 0.000 0.436 374 D N 1.164 121.554 120.400 -0.017 0.000 2.097 374 D HA -0.051 4.589 4.640 -0.000 0.000 0.195 374 D C 0.591 176.902 176.300 0.018 0.000 0.989 374 D CA 1.483 55.490 54.000 0.013 0.000 0.827 374 D CB 0.243 41.049 40.800 0.011 0.000 0.966 374 D HN 0.248 nan 8.370 nan 0.000 0.456 375 I N 1.279 121.839 120.570 -0.017 0.000 2.466 375 I HA 0.108 4.278 4.170 -0.000 0.000 0.289 375 I C 0.419 176.473 176.117 -0.106 0.000 1.026 375 I CA -0.402 60.884 61.300 -0.022 0.000 1.078 375 I CB 2.227 40.239 38.000 0.019 0.000 1.249 375 I HN -0.196 nan 8.210 nan 0.000 0.429 376 D N 4.200 124.457 120.400 -0.238 0.000 2.301 376 D HA 0.235 4.875 4.640 -0.000 0.000 0.206 376 D C 0.574 176.738 176.300 -0.228 0.000 0.979 376 D CA 0.720 54.449 54.000 -0.452 0.000 0.874 376 D CB 1.431 41.447 40.800 -1.307 0.000 0.968 376 D HN 0.596 nan 8.370 nan 0.000 0.510 377 A N 0.310 123.120 122.820 -0.018 0.000 2.574 377 A HA 0.540 4.860 4.320 -0.000 0.000 0.297 377 A C -1.423 176.316 177.584 0.258 0.000 1.062 377 A CA -0.521 51.665 52.037 0.248 0.000 0.686 377 A CB 1.976 21.204 19.000 0.381 0.000 1.285 377 A HN -0.103 nan 8.150 nan 0.000 0.403 378 V N 3.027 123.150 119.914 0.349 0.000 2.447 378 V HA 0.481 4.601 4.120 -0.000 0.000 0.292 378 V C -0.436 175.654 176.094 -0.007 0.000 1.021 378 V CA -0.194 62.156 62.300 0.083 0.000 0.850 378 V CB 1.137 32.944 31.823 -0.025 0.000 1.005 378 V HN 0.859 nan 8.190 nan 0.000 0.426 379 I N 2.015 122.605 120.570 0.033 0.000 2.460 379 I HA 0.816 4.986 4.170 -0.000 0.000 0.298 379 I C 0.702 176.808 176.117 -0.019 0.000 0.989 379 I CA -0.389 60.923 61.300 0.021 0.000 1.173 379 I CB 2.047 40.098 38.000 0.086 0.000 1.338 379 I HN 0.632 nan 8.210 nan 0.000 0.456 380 T N 0.520 115.055 114.554 -0.031 0.000 2.754 380 T HA 0.177 4.526 4.350 -0.000 0.000 0.286 380 T C 1.126 175.811 174.700 -0.026 0.000 0.997 380 T CA -0.041 62.036 62.100 -0.039 0.000 0.982 380 T CB 0.931 69.770 68.868 -0.048 0.000 1.027 380 T HN 0.719 nan 8.240 nan 0.000 0.529 381 T N 0.575 115.107 114.554 -0.036 0.000 2.759 381 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 381 T C 2.167 176.849 174.700 -0.030 0.000 1.042 381 T CA 1.370 63.450 62.100 -0.032 0.000 1.140 381 T CB -0.265 68.580 68.868 -0.037 0.000 0.864 381 T HN 0.542 nan 8.240 nan 0.000 0.455 382 R N 0.878 121.357 120.500 -0.035 0.000 2.075 382 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 382 R C 2.578 178.869 176.300 -0.014 0.000 1.126 382 R CA 1.306 57.388 56.100 -0.031 0.000 0.963 382 R CB -0.215 30.076 30.300 -0.016 0.000 0.858 382 R HN 0.532 nan 8.270 nan 0.000 0.435 383 E N 0.665 120.866 120.200 0.001 0.000 2.110 383 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 383 E C 1.936 178.562 176.600 0.043 0.000 0.988 383 E CA 0.915 57.330 56.400 0.025 0.000 0.804 383 E CB -0.081 29.640 29.700 0.036 0.000 0.745 383 E HN 0.094 nan 8.360 nan 0.000 0.458 384 L N 0.835 122.082 121.223 0.040 0.000 2.093 384 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 384 L C 2.169 179.084 176.870 0.075 0.000 1.085 384 L CA 1.790 56.669 54.840 0.065 0.000 0.755 384 L CB -0.511 41.572 42.059 0.041 0.000 0.904 384 L HN 0.015 nan 8.230 nan 0.000 0.435 385 A N -0.466 122.380 122.820 0.042 0.000 1.902 385 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 385 A C 2.469 180.076 177.584 0.039 0.000 1.181 385 A CA 2.031 54.100 52.037 0.053 0.000 0.623 385 A CB -0.631 18.270 19.000 -0.164 0.000 0.818 385 A HN 0.510 nan 8.150 nan 0.000 0.443 386 K N -1.032 119.368 120.400 -0.000 0.000 2.097 386 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 386 K C 2.098 178.731 176.600 0.054 0.000 1.050 386 K CA 1.434 57.726 56.287 0.008 0.000 0.938 386 K CB -0.227 32.274 32.500 0.002 0.000 0.718 386 K HN 0.516 nan 8.250 nan 0.000 0.442 387 M N 0.720 120.366 119.600 0.077 0.000 2.117 387 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 387 M C 1.827 178.193 176.300 0.110 0.000 1.065 387 M CA 1.524 56.879 55.300 0.091 0.000 1.114 387 M CB -0.037 32.633 32.600 0.117 0.000 1.361 387 M HN 0.179 nan 8.290 nan 0.000 0.408 388 I N -0.032 120.630 120.570 0.152 0.000 2.202 388 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 388 I C 2.245 178.479 176.117 0.195 0.000 1.091 388 I CA 1.331 62.737 61.300 0.177 0.000 1.368 388 I CB -0.419 37.696 38.000 0.192 0.000 1.058 388 I HN 0.266 nan 8.210 nan 0.000 0.410 389 K N 0.527 121.062 120.400 0.225 0.000 2.057 389 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 389 K C 1.673 178.329 176.600 0.093 0.000 1.049 389 K CA 1.541 57.929 56.287 0.169 0.000 0.931 389 K CB -0.199 32.348 32.500 0.078 0.000 0.714 389 K HN 0.247 nan 8.250 nan 0.000 0.440 390 D N 0.630 121.071 120.400 0.068 0.000 2.178 390 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 390 D C 1.521 177.846 176.300 0.041 0.000 0.980 390 D CA 1.011 55.037 54.000 0.043 0.000 0.842 390 D CB -0.054 40.765 40.800 0.032 0.000 0.948 390 D HN 0.205 nan 8.370 nan 0.000 0.472 391 A N 0.256 123.108 122.820 0.053 0.000 2.238 391 A HA -0.024 4.296 4.320 -0.000 0.000 0.208 391 A C 0.635 178.247 177.584 0.047 0.000 1.177 391 A CA 0.232 52.294 52.037 0.042 0.000 0.804 391 A CB -0.057 18.969 19.000 0.044 0.000 0.823 391 A HN -0.018 nan 8.150 nan 0.000 0.482 392 K N -1.170 119.268 120.400 0.063 0.000 3.160 392 K HA -0.175 4.145 4.320 -0.000 0.000 0.280 392 K C -0.360 176.280 176.600 0.068 0.000 1.154 392 K CA 0.745 57.071 56.287 0.065 0.000 0.822 392 K CB -2.524 30.000 32.500 0.042 0.000 1.239 392 K HN 0.626 nan 8.250 nan 0.000 0.489 393 I N 3.259 123.879 120.570 0.083 0.000 2.517 393 I HA 0.020 4.189 4.170 -0.000 0.000 0.285 393 I C -1.058 175.105 176.117 0.076 0.000 1.106 393 I CA -1.488 59.854 61.300 0.070 0.000 1.402 393 I CB 0.447 38.495 38.000 0.081 0.000 1.399 393 I HN -0.113 nan 8.210 nan 0.000 0.535 394 P HA -0.022 nan 4.420 nan 0.000 0.237 394 P C 0.714 178.007 177.300 -0.011 0.000 1.788 394 P CA -0.034 63.089 63.100 0.038 0.000 1.061 394 P CB -0.061 31.650 31.700 0.017 0.000 1.967 395 F N 3.312 123.127 119.950 -0.224 0.000 2.091 395 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 395 F C 2.251 177.889 175.800 -0.271 0.000 1.103 395 F CA 2.253 60.008 58.000 -0.408 0.000 1.228 395 F CB -0.496 37.842 39.000 -1.104 0.000 0.984 395 F HN 0.256 nan 8.300 nan 0.000 0.477 396 A N -0.792 122.008 122.820 -0.032 0.000 2.125 396 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 396 A C 1.857 179.373 177.584 -0.114 0.000 1.156 396 A CA 1.353 53.365 52.037 -0.042 0.000 0.671 396 A CB -0.395 18.658 19.000 0.089 0.000 0.794 396 A HN 0.323 nan 8.150 nan 0.000 0.459 397 K N -0.582 119.749 120.400 -0.115 0.000 2.387 397 K HA 0.342 4.662 4.320 -0.000 0.000 0.203 397 K C -0.194 176.328 176.600 -0.130 0.000 1.030 397 K CA -0.151 56.078 56.287 -0.098 0.000 1.099 397 K CB 0.153 32.624 32.500 -0.047 0.000 0.863 397 K HN 0.420 nan 8.250 nan 0.000 0.529 398 L N 2.101 123.195 121.223 -0.214 0.000 2.461 398 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 398 L C 0.949 177.715 176.870 -0.174 0.000 1.197 398 L CA 0.126 54.844 54.840 -0.202 0.000 0.836 398 L CB 0.391 42.273 42.059 -0.294 0.000 1.105 398 L HN -0.035 nan 8.230 nan 0.000 0.477 399 E N 1.448 121.580 120.200 -0.113 0.000 2.373 399 E HA 0.097 4.447 4.350 -0.000 0.000 0.263 399 E C -0.908 175.643 176.600 -0.081 0.000 1.073 399 E CA -0.466 55.884 56.400 -0.084 0.000 0.894 399 E CB 0.842 30.512 29.700 -0.051 0.000 1.008 399 E HN 0.368 nan 8.360 nan 0.000 0.420 400 D N 0.574 120.939 120.400 -0.059 0.000 2.382 400 D HA 0.152 4.791 4.640 -0.000 0.000 0.245 400 D C 0.115 176.427 176.300 0.019 0.000 1.120 400 D CA 0.223 54.207 54.000 -0.026 0.000 0.890 400 D CB 0.765 41.558 40.800 -0.013 0.000 1.201 400 D HN 0.333 nan 8.370 nan 0.000 0.433 401 S N 0.558 116.306 115.700 0.080 0.000 2.732 401 S HA 0.673 5.143 4.470 -0.000 0.000 0.293 401 S C -0.463 174.243 174.600 0.176 0.000 1.159 401 S CA -0.975 57.280 58.200 0.090 0.000 0.847 401 S CB 1.976 65.216 63.200 0.067 0.000 1.169 401 S HN 0.326 nan 8.310 nan 0.000 0.501 402 E N -0.105 120.123 120.200 0.046 0.000 2.235 402 E HA 0.688 5.038 4.350 -0.000 0.000 0.265 402 E C -0.336 176.007 176.600 -0.428 0.000 0.940 402 E CA -1.181 55.179 56.400 -0.066 0.000 0.819 402 E CB 1.843 31.518 29.700 -0.042 0.000 1.206 402 E HN 0.862 nan 8.360 nan 0.000 0.409 403 A N 1.502 123.826 122.820 -0.827 0.000 2.366 403 A HA 0.103 4.423 4.320 -0.000 0.000 0.249 403 A C -0.328 177.104 177.584 -0.252 0.000 1.084 403 A CA -0.405 51.178 52.037 -0.756 0.000 0.794 403 A CB 0.217 18.840 19.000 -0.628 0.000 1.034 403 A HN 0.553 nan 8.150 nan 0.000 0.491 404 D N 2.747 123.062 120.400 -0.141 0.000 2.371 404 D HA 0.149 4.789 4.640 -0.000 0.000 0.256 404 D C -1.342 175.062 176.300 0.173 0.000 1.193 404 D CA -0.826 53.176 54.000 0.004 0.000 0.881 404 D CB 1.007 41.759 40.800 -0.079 0.000 1.143 404 D HN 0.313 nan 8.370 nan 0.000 0.473 405 P HA -0.141 nan 4.420 nan 0.000 0.219 405 P C 1.131 178.447 177.300 0.028 0.000 1.150 405 P CA 0.689 63.836 63.100 0.078 0.000 0.814 405 P CB 0.358 32.093 31.700 0.059 0.000 0.787 406 A N 0.255 123.105 122.820 0.050 0.000 1.917 406 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 406 A C 2.005 179.195 177.584 -0.656 0.000 1.182 406 A CA 1.933 53.909 52.037 -0.102 0.000 0.633 406 A CB -1.074 17.950 19.000 0.039 0.000 0.819 406 A HN 0.218 nan 8.150 nan 0.000 0.448 407 M N -1.685 117.155 119.600 -1.266 0.000 2.875 407 M HA 0.238 4.718 4.480 -0.000 0.000 0.403 407 M C 1.081 176.816 176.300 -0.941 0.000 1.304 407 M CA 0.401 54.449 55.300 -2.087 0.000 0.854 407 M CB 1.312 32.562 32.600 -2.249 0.000 1.415 407 M HN 0.357 nan 8.290 nan 0.000 0.505 408 G N -0.252 108.379 108.800 -0.282 0.000 2.728 408 G HA2 0.065 4.025 3.960 -0.000 0.000 0.203 408 G HA3 0.065 4.025 3.960 -0.000 0.000 0.203 408 G C 0.252 175.315 174.900 0.272 0.000 1.073 408 G CA -0.139 45.054 45.100 0.156 0.000 0.778 408 G HN 0.413 nan 8.290 nan 0.000 0.553 409 E N 0.457 120.795 120.200 0.230 0.000 2.413 409 E HA 0.337 4.687 4.350 -0.000 0.000 0.263 409 E C -0.938 175.913 176.600 0.418 0.000 1.015 409 E CA -0.387 56.154 56.400 0.236 0.000 0.916 409 E CB 0.361 30.175 29.700 0.190 0.000 0.947 409 E HN 0.396 nan 8.360 nan 0.000 0.440 410 Y N 0.183 120.587 120.300 0.173 0.000 2.562 410 Y HA 0.441 4.991 4.550 -0.000 0.000 0.345 410 Y C -0.485 175.458 175.900 0.072 0.000 1.045 410 Y CA -1.176 56.994 58.100 0.116 0.000 1.028 410 Y CB 0.668 39.184 38.460 0.094 0.000 1.297 410 Y HN 0.407 nan 8.280 nan 0.000 0.463 411 S N 0.320 116.155 115.700 0.224 0.000 2.681 411 S HA 0.491 4.961 4.470 -0.000 0.000 0.270 411 S C 1.172 175.900 174.600 0.215 0.000 1.209 411 S CA -0.211 58.069 58.200 0.134 0.000 0.988 411 S CB 1.036 64.278 63.200 0.070 0.000 1.006 411 S HN 1.351 nan 8.310 nan 0.000 0.558 412 G N -0.043 108.843 108.800 0.143 0.000 2.471 412 G HA2 0.096 4.056 3.960 -0.000 0.000 0.219 412 G HA3 0.096 4.056 3.960 -0.000 0.000 0.219 412 G C 1.433 176.422 174.900 0.148 0.000 1.125 412 G CA 0.620 45.812 45.100 0.153 0.000 0.775 412 G HN 1.056 nan 8.290 nan 0.000 0.548 413 A N 0.910 123.814 122.820 0.140 0.000 1.898 413 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 413 A C 2.669 180.399 177.584 0.243 0.000 1.181 413 A CA 1.975 54.113 52.037 0.170 0.000 0.620 413 A CB -0.902 18.184 19.000 0.144 0.000 0.819 413 A HN 0.451 nan 8.150 nan 0.000 0.442 414 G N -0.644 108.238 108.800 0.136 0.000 2.408 414 G HA2 0.074 4.034 3.960 -0.000 0.000 0.217 414 G HA3 0.074 4.034 3.960 -0.000 0.000 0.217 414 G C 1.692 176.577 174.900 -0.024 0.000 1.150 414 G CA 1.221 46.285 45.100 -0.059 0.000 0.776 414 G HN 0.768 nan 8.290 nan 0.000 0.542 415 A N 1.342 124.201 122.820 0.065 0.000 1.972 415 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 415 A C 2.301 179.868 177.584 -0.029 0.000 1.169 415 A CA 1.412 53.451 52.037 0.003 0.000 0.635 415 A CB -0.440 18.676 19.000 0.194 0.000 0.810 415 A HN 0.772 nan 8.150 nan 0.000 0.446 416 I N -5.542 115.024 120.570 -0.008 0.000 3.684 416 I HA 0.173 4.343 4.170 -0.000 0.000 0.304 416 I C 1.595 177.663 176.117 -0.083 0.000 1.278 416 I CA 0.123 61.300 61.300 -0.205 0.000 1.272 416 I CB -0.306 37.506 38.000 -0.313 0.000 1.029 416 I HN 0.013 nan 8.210 nan 0.000 0.458 417 F N 3.156 123.015 119.950 -0.152 0.000 2.154 417 F HA -0.085 4.442 4.527 -0.000 0.000 0.301 417 F C 2.555 178.288 175.800 -0.111 0.000 1.087 417 F CA 1.851 59.786 58.000 -0.108 0.000 1.274 417 F CB -0.769 38.179 39.000 -0.086 0.000 1.009 417 F HN 0.235 nan 8.300 nan 0.000 0.485 418 G N -0.992 107.832 108.800 0.040 0.000 2.559 418 G HA2 0.162 4.122 3.960 -0.000 0.000 0.216 418 G HA3 0.162 4.122 3.960 -0.000 0.000 0.216 418 G C 0.565 175.432 174.900 -0.055 0.000 1.126 418 G CA 0.516 45.607 45.100 -0.016 0.000 0.778 418 G HN 0.470 nan 8.290 nan 0.000 0.543 419 A N -0.358 122.404 122.820 -0.096 0.000 2.312 419 A HA 0.632 4.952 4.320 -0.000 0.000 0.328 419 A C 0.465 178.016 177.584 -0.056 0.000 1.158 419 A CA -0.203 51.803 52.037 -0.051 0.000 0.821 419 A CB 0.688 19.677 19.000 -0.018 0.000 1.170 419 A HN 0.142 nan 8.150 nan 0.000 0.490 420 T N 0.617 115.146 114.554 -0.042 0.000 2.831 420 T HA 0.405 4.755 4.350 -0.000 0.000 0.291 420 T C 1.430 176.087 174.700 -0.071 0.000 0.981 420 T CA 1.819 63.863 62.100 -0.094 0.000 1.174 420 T CB -0.424 68.382 68.868 -0.104 0.000 0.929 420 T HN 2.332 nan 8.240 nan 0.000 0.532 421 G N 3.364 112.079 108.800 -0.141 0.000 2.213 421 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.236 421 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.236 421 G C 1.210 176.044 174.900 -0.109 0.000 0.991 421 G CA 0.277 45.303 45.100 -0.124 0.000 0.629 421 G HN 1.212 nan 8.290 nan 0.000 0.517 422 G N 0.468 109.188 108.800 -0.134 0.000 2.421 422 G HA2 0.042 4.002 3.960 -0.000 0.000 0.216 422 G HA3 0.042 4.002 3.960 -0.000 0.000 0.216 422 G C 1.810 176.497 174.900 -0.355 0.000 1.171 422 G CA 2.267 47.262 45.100 -0.175 0.000 0.775 422 G HN 0.986 nan 8.290 nan 0.000 0.543 423 V N 0.831 120.371 119.914 -0.623 0.000 2.343 423 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 423 V C 2.660 178.548 176.094 -0.344 0.000 1.051 423 V CA 2.185 63.988 62.300 -0.828 0.000 1.036 423 V CB -0.453 30.934 31.823 -0.728 0.000 0.654 423 V HN 0.424 nan 8.190 nan 0.000 0.451 424 M N 0.709 120.134 119.600 -0.293 0.000 2.067 424 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 424 M C 2.119 178.335 176.300 -0.140 0.000 1.069 424 M CA 2.271 57.434 55.300 -0.227 0.000 1.117 424 M CB -0.782 31.630 32.600 -0.314 0.000 1.334 424 M HN 0.422 nan 8.290 nan 0.000 0.407 425 E N -0.630 119.495 120.200 -0.125 0.000 2.058 425 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 425 E C 1.855 178.434 176.600 -0.037 0.000 0.997 425 E CA 1.510 57.868 56.400 -0.071 0.000 0.801 425 E CB -0.288 29.473 29.700 0.102 0.000 0.746 425 E HN 0.605 nan 8.360 nan 0.000 0.450 426 A N 1.043 123.865 122.820 0.003 0.000 1.902 426 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 426 A C 2.394 180.000 177.584 0.038 0.000 1.181 426 A CA 1.896 53.982 52.037 0.080 0.000 0.623 426 A CB -0.814 18.314 19.000 0.214 0.000 0.818 426 A HN 0.433 nan 8.150 nan 0.000 0.443 427 A N -0.443 122.386 122.820 0.015 0.000 1.930 427 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 427 A C 2.132 179.636 177.584 -0.134 0.000 1.175 427 A CA 1.347 53.376 52.037 -0.014 0.000 0.627 427 A CB -0.515 18.562 19.000 0.128 0.000 0.815 427 A HN 0.467 nan 8.150 nan 0.000 0.443 428 L N -1.125 119.988 121.223 -0.183 0.000 2.141 428 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 428 L C 2.768 179.510 176.870 -0.213 0.000 1.094 428 L CA 1.055 55.696 54.840 -0.333 0.000 0.763 428 L CB -0.442 41.129 42.059 -0.813 0.000 0.908 428 L HN 0.342 nan 8.230 nan 0.000 0.437 429 R N -0.700 119.751 120.500 -0.081 0.000 2.120 429 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 429 R C 2.416 178.694 176.300 -0.037 0.000 1.123 429 R CA 1.522 57.666 56.100 0.074 0.000 0.975 429 R CB -0.232 30.142 30.300 0.123 0.000 0.866 429 R HN 0.250 nan 8.270 nan 0.000 0.446 430 S N 0.161 115.734 115.700 -0.211 0.000 2.404 430 S HA 0.058 4.528 4.470 -0.000 0.000 0.223 430 S C 1.987 176.015 174.600 -0.954 0.000 1.040 430 S CA 0.657 58.475 58.200 -0.637 0.000 0.957 430 S CB 0.160 62.915 63.200 -0.741 0.000 0.826 430 S HN 0.425 nan 8.310 nan 0.000 0.491 431 A N 1.746 124.223 122.820 -0.572 0.000 1.940 431 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 431 A C 1.971 179.442 177.584 -0.190 0.000 1.176 431 A CA 1.864 53.684 52.037 -0.361 0.000 0.631 431 A CB -0.428 18.405 19.000 -0.279 0.000 0.814 431 A HN 0.441 nan 8.150 nan 0.000 0.446 432 K N -0.605 119.711 120.400 -0.140 0.000 2.062 432 K HA -0.141 4.178 4.320 -0.000 0.000 0.205 432 K C 1.435 178.032 176.600 -0.004 0.000 1.051 432 K CA 1.430 57.701 56.287 -0.027 0.000 0.941 432 K CB -0.150 32.380 32.500 0.050 0.000 0.719 432 K HN 0.314 nan 8.250 nan 0.000 0.440 433 D N 0.076 120.452 120.400 -0.038 0.000 2.123 433 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 433 D C 1.693 178.066 176.300 0.122 0.000 0.992 433 D CA 1.035 55.053 54.000 0.030 0.000 0.833 433 D CB -0.143 40.672 40.800 0.025 0.000 0.954 433 D HN 0.137 nan 8.370 nan 0.000 0.455 434 F N 0.943 120.806 119.950 -0.145 0.000 2.102 434 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 434 F C 2.496 178.241 175.800 -0.091 0.000 1.105 434 F CA 0.656 58.567 58.000 -0.148 0.000 1.239 434 F CB -1.277 37.615 39.000 -0.179 0.000 0.991 434 F HN -0.067 nan 8.300 nan 0.000 0.474 435 A N 0.039 122.937 122.820 0.130 0.000 1.968 435 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 435 A C 1.612 179.225 177.584 0.049 0.000 1.169 435 A CA 1.376 53.448 52.037 0.058 0.000 0.638 435 A CB -0.714 18.297 19.000 0.020 0.000 0.812 435 A HN 0.527 nan 8.150 nan 0.000 0.446 436 E N -0.800 119.433 120.200 0.055 0.000 2.569 436 E HA 0.132 4.482 4.350 -0.000 0.000 0.205 436 E C -0.620 176.008 176.600 0.046 0.000 1.006 436 E CA -0.520 55.908 56.400 0.047 0.000 0.985 436 E CB -0.283 29.445 29.700 0.047 0.000 1.060 436 E HN 0.320 nan 8.360 nan 0.000 0.460 437 N N 0.936 119.668 118.700 0.052 0.000 2.699 437 N HA -0.214 4.526 4.740 -0.000 0.000 0.256 437 N C -0.688 174.854 175.510 0.053 0.000 0.993 437 N CA 1.274 54.353 53.050 0.047 0.000 0.759 437 N CB -0.965 37.537 38.487 0.025 0.000 0.906 437 N HN 0.572 nan 8.380 nan 0.000 0.541 438 A N -0.167 122.694 122.820 0.069 0.000 2.552 438 A HA 0.707 5.027 4.320 -0.000 0.000 0.288 438 A C -0.743 176.897 177.584 0.093 0.000 1.193 438 A CA -0.590 51.488 52.037 0.068 0.000 0.713 438 A CB 1.620 20.652 19.000 0.054 0.000 1.305 438 A HN 0.058 nan 8.150 nan 0.000 0.424 439 E N 1.342 121.592 120.200 0.084 0.000 2.593 439 E HA 0.338 4.687 4.350 -0.000 0.000 0.232 439 E C -1.256 175.385 176.600 0.068 0.000 1.026 439 E CA -0.105 56.353 56.400 0.097 0.000 0.772 439 E CB 0.988 30.740 29.700 0.087 0.000 1.310 439 E HN 0.516 nan 8.360 nan 0.000 0.413 440 L N 1.749 123.013 121.223 0.069 0.000 2.380 440 L HA 0.133 4.473 4.340 -0.000 0.000 0.273 440 L C 1.765 178.657 176.870 0.036 0.000 1.138 440 L CA 0.125 54.994 54.840 0.048 0.000 0.832 440 L CB 0.758 42.848 42.059 0.052 0.000 1.124 440 L HN 0.481 nan 8.230 nan 0.000 0.454 441 E N 1.137 121.347 120.200 0.018 0.000 2.230 441 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 441 E C 0.147 176.740 176.600 -0.010 0.000 0.987 441 E CA 0.203 56.607 56.400 0.006 0.000 0.841 441 E CB 0.394 30.095 29.700 0.002 0.000 0.783 441 E HN 0.640 nan 8.360 nan 0.000 0.481 442 D N 0.340 120.724 120.400 -0.027 0.000 2.352 442 D HA 0.036 4.676 4.640 -0.000 0.000 0.245 442 D C 0.664 176.904 176.300 -0.100 0.000 1.224 442 D CA -0.056 53.901 54.000 -0.073 0.000 0.879 442 D CB 0.583 41.329 40.800 -0.090 0.000 1.057 442 D HN 0.333 nan 8.370 nan 0.000 0.491 443 I N -0.325 120.189 120.570 -0.094 0.000 4.327 443 I HA 0.365 4.535 4.170 -0.000 0.000 0.331 443 I C -0.145 175.923 176.117 -0.083 0.000 1.348 443 I CA -0.501 60.780 61.300 -0.031 0.000 1.152 443 I CB 0.244 38.281 38.000 0.063 0.000 1.151 443 I HN 0.054 nan 8.210 nan 0.000 0.410 444 E N 1.801 121.890 120.200 -0.185 0.000 2.194 444 E HA 0.240 4.590 4.350 -0.000 0.000 0.284 444 E C -1.488 174.937 176.600 -0.291 0.000 1.035 444 E CA -0.440 55.888 56.400 -0.120 0.000 0.836 444 E CB 0.788 30.440 29.700 -0.079 0.000 1.070 444 E HN 0.293 nan 8.360 nan 0.000 0.401 445 Y N 2.608 122.914 120.300 0.010 0.000 2.902 445 Y HA 0.168 4.718 4.550 -0.000 0.000 0.353 445 Y C 0.951 176.839 175.900 -0.019 0.000 1.116 445 Y CA -0.424 57.676 58.100 -0.001 0.000 1.222 445 Y CB 0.465 38.930 38.460 0.008 0.000 1.302 445 Y HN 0.398 nan 8.280 nan 0.000 0.590 446 K N 0.442 120.857 120.400 0.025 0.000 2.362 446 K HA -0.163 4.157 4.320 -0.000 0.000 0.200 446 K C 1.134 177.724 176.600 -0.016 0.000 1.046 446 K CA 1.021 57.293 56.287 -0.025 0.000 0.952 446 K CB 0.227 32.687 32.500 -0.066 0.000 0.753 446 K HN 0.629 nan 8.250 nan 0.000 0.466 447 Q N 0.086 119.899 119.800 0.022 0.000 2.297 447 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 447 Q C 1.808 177.809 176.000 0.001 0.000 0.962 447 Q CA 0.967 56.778 55.803 0.013 0.000 0.879 447 Q CB -0.119 28.641 28.738 0.038 0.000 0.947 447 Q HN 0.268 nan 8.270 nan 0.000 0.462 448 V N -2.593 117.330 119.914 0.015 0.000 3.647 448 V HA 0.230 4.350 4.120 -0.000 0.000 0.279 448 V C 0.509 176.579 176.094 -0.040 0.000 1.314 448 V CA -0.238 62.042 62.300 -0.033 0.000 1.125 448 V CB -0.236 31.557 31.823 -0.049 0.000 0.907 448 V HN 0.053 nan 8.190 nan 0.000 0.434 449 R N 1.012 121.493 120.500 -0.032 0.000 2.543 449 R HA 0.702 5.042 4.340 -0.000 0.000 0.268 449 R C 0.592 176.849 176.300 -0.071 0.000 1.067 449 R CA 0.330 56.399 56.100 -0.051 0.000 1.142 449 R CB 0.986 31.194 30.300 -0.153 0.000 1.110 449 R HN 0.639 nan 8.270 nan 0.000 0.549 450 G N -0.034 108.729 108.800 -0.062 0.000 2.592 450 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.684 450 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.684 450 G C -0.550 174.323 174.900 -0.044 0.000 1.291 450 G CA -0.951 44.114 45.100 -0.058 0.000 0.891 450 G HN 0.359 nan 8.290 nan 0.000 0.544 451 L N 1.306 122.506 121.223 -0.038 0.000 2.611 451 L HA 0.268 4.608 4.340 -0.000 0.000 0.229 451 L C 1.547 178.397 176.870 -0.034 0.000 1.137 451 L CA -0.175 54.647 54.840 -0.030 0.000 0.901 451 L CB -1.112 40.937 42.059 -0.017 0.000 1.098 451 L HN 0.517 nan 8.230 nan 0.000 0.456 452 N N -0.785 117.888 118.700 -0.046 0.000 2.441 452 N HA 0.038 4.778 4.740 -0.000 0.000 0.251 452 N C 1.333 176.801 175.510 -0.070 0.000 1.242 452 N CA 0.426 53.448 53.050 -0.046 0.000 0.898 452 N CB 0.902 39.359 38.487 -0.049 0.000 1.100 452 N HN 0.206 nan 8.380 nan 0.000 0.443 453 G N 1.948 110.714 108.800 -0.056 0.000 2.418 453 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.217 453 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.217 453 G C 0.467 175.272 174.900 -0.157 0.000 1.158 453 G CA 0.726 45.774 45.100 -0.087 0.000 0.771 453 G HN 0.511 nan 8.290 nan 0.000 0.545 454 I N -0.083 120.408 120.570 -0.131 0.000 2.499 454 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 454 I C -0.963 175.067 176.117 -0.144 0.000 1.048 454 I CA -0.651 60.533 61.300 -0.193 0.000 1.062 454 I CB 2.566 40.491 38.000 -0.124 0.000 1.238 454 I HN -0.111 nan 8.210 nan 0.000 0.426 455 K N 5.332 125.616 120.400 -0.194 0.000 2.318 455 K HA 0.685 5.005 4.320 -0.000 0.000 0.249 455 K C -1.127 175.394 176.600 -0.132 0.000 0.942 455 K CA -0.800 55.409 56.287 -0.130 0.000 0.808 455 K CB 2.705 35.127 32.500 -0.129 0.000 1.189 455 K HN 0.655 nan 8.250 nan 0.000 0.428 456 E N 0.257 120.432 120.200 -0.042 0.000 2.433 456 E HA 0.813 5.163 4.350 -0.000 0.000 0.278 456 E C -1.717 174.911 176.600 0.047 0.000 0.976 456 E CA -1.280 55.133 56.400 0.022 0.000 0.793 456 E CB 2.072 31.861 29.700 0.149 0.000 1.311 456 E HN 0.544 nan 8.360 nan 0.000 0.460 457 A N 1.032 123.900 122.820 0.080 0.000 2.594 457 A HA 0.506 4.826 4.320 -0.000 0.000 0.296 457 A C -1.526 176.114 177.584 0.094 0.000 1.061 457 A CA -0.754 51.328 52.037 0.076 0.000 0.689 457 A CB 1.752 20.797 19.000 0.075 0.000 1.280 457 A HN 0.678 nan 8.150 nan 0.000 0.406 458 E N 1.274 121.518 120.200 0.075 0.000 2.174 458 E HA 0.572 4.922 4.350 -0.000 0.000 0.282 458 E C -1.286 175.366 176.600 0.087 0.000 0.992 458 E CA -0.387 56.051 56.400 0.063 0.000 0.803 458 E CB 1.198 30.910 29.700 0.021 0.000 1.090 458 E HN 0.446 nan 8.360 nan 0.000 0.396 459 V N 3.912 123.892 119.914 0.110 0.000 2.540 459 V HA 0.223 4.343 4.120 -0.000 0.000 0.302 459 V C -0.398 175.775 176.094 0.132 0.000 1.035 459 V CA -0.902 61.486 62.300 0.146 0.000 0.873 459 V CB 1.705 33.622 31.823 0.157 0.000 0.992 459 V HN 0.708 nan 8.190 nan 0.000 0.428 460 E N 4.059 124.325 120.200 0.110 0.000 2.130 460 E HA 0.558 4.907 4.350 -0.000 0.000 0.284 460 E C -1.066 175.617 176.600 0.138 0.000 1.018 460 E CA 0.025 56.474 56.400 0.082 0.000 0.817 460 E CB 0.731 30.454 29.700 0.039 0.000 1.078 460 E HN 0.578 nan 8.360 nan 0.000 0.396 461 I N 4.753 125.452 120.570 0.216 0.000 2.439 461 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 461 I C 0.043 176.275 176.117 0.191 0.000 1.021 461 I CA -0.714 60.698 61.300 0.185 0.000 1.091 461 I CB 1.492 39.565 38.000 0.122 0.000 1.242 461 I HN 0.692 nan 8.210 nan 0.000 0.439 462 N N 6.297 125.060 118.700 0.106 0.000 2.688 462 N HA -0.230 4.510 4.740 -0.000 0.000 0.258 462 N C -0.038 175.514 175.510 0.069 0.000 1.016 462 N CA 0.490 53.589 53.050 0.081 0.000 0.747 462 N CB -0.375 38.160 38.487 0.079 0.000 0.895 462 N HN 0.907 nan 8.380 nan 0.000 0.543 463 N N -1.008 117.719 118.700 0.045 0.000 2.708 463 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 463 N C -1.272 174.221 175.510 -0.028 0.000 1.123 463 N CA 1.177 54.233 53.050 0.010 0.000 0.739 463 N CB -1.036 37.455 38.487 0.008 0.000 1.113 463 N HN 0.608 nan 8.380 nan 0.000 0.561 464 N N 0.578 119.248 118.700 -0.049 0.000 2.229 464 N HA 0.297 5.037 4.740 -0.000 0.000 0.298 464 N C -0.514 174.743 175.510 -0.422 0.000 1.114 464 N CA -0.572 52.338 53.050 -0.233 0.000 0.776 464 N CB 1.720 40.035 38.487 -0.286 0.000 1.501 464 N HN 0.020 nan 8.380 nan 0.000 0.474 465 K N 0.895 120.990 120.400 -0.508 0.000 2.172 465 K HA 0.502 4.822 4.320 -0.000 0.000 0.276 465 K C -1.156 174.961 176.600 -0.804 0.000 1.013 465 K CA -0.189 55.829 56.287 -0.447 0.000 0.913 465 K CB 0.471 32.833 32.500 -0.229 0.000 1.055 465 K HN 0.394 nan 8.250 nan 0.000 0.461 466 Y N 0.246 120.445 120.300 -0.169 0.000 2.512 466 Y HA 0.395 4.945 4.550 -0.000 0.000 0.348 466 Y C -0.393 175.501 175.900 -0.009 0.000 0.990 466 Y CA -1.120 56.828 58.100 -0.254 0.000 1.033 466 Y CB 2.119 40.373 38.460 -0.344 0.000 1.259 466 Y HN 0.545 nan 8.280 nan 0.000 0.461 467 N N 2.065 120.962 118.700 0.328 0.000 2.408 467 N HA 0.529 5.269 4.740 -0.000 0.000 0.280 467 N C -1.116 174.596 175.510 0.337 0.000 1.002 467 N CA -0.383 52.789 53.050 0.203 0.000 0.907 467 N CB 2.252 40.681 38.487 -0.097 0.000 1.161 467 N HN 0.467 nan 8.380 nan 0.000 0.488 468 V N -1.002 119.073 119.914 0.268 0.000 2.815 468 V HA 1.009 5.129 4.120 -0.000 0.000 0.314 468 V C -0.256 175.869 176.094 0.051 0.000 1.064 468 V CA -0.985 61.405 62.300 0.151 0.000 0.952 468 V CB 1.471 33.309 31.823 0.025 0.000 1.020 468 V HN 0.681 nan 8.190 nan 0.000 0.439 469 A N 2.894 125.563 122.820 -0.251 0.000 2.435 469 A HA 0.900 5.220 4.320 -0.000 0.000 0.304 469 A C -1.020 176.240 177.584 -0.539 0.000 1.064 469 A CA -0.707 51.048 52.037 -0.470 0.000 0.727 469 A CB 2.144 20.585 19.000 -0.932 0.000 1.284 469 A HN 1.353 nan 8.150 nan 0.000 0.415 470 V N 3.442 123.066 119.914 -0.484 0.000 2.444 470 V HA 0.381 4.501 4.120 -0.000 0.000 0.294 470 V C -0.858 174.930 176.094 -0.510 0.000 1.022 470 V CA -0.476 61.544 62.300 -0.468 0.000 0.850 470 V CB 1.433 33.058 31.823 -0.330 0.000 0.992 470 V HN 0.692 nan 8.190 nan 0.000 0.426 471 I N 4.253 124.477 120.570 -0.576 0.000 2.330 471 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 471 I C 0.154 175.996 176.117 -0.457 0.000 1.001 471 I CA -0.526 60.431 61.300 -0.572 0.000 1.193 471 I CB 1.170 38.751 38.000 -0.699 0.000 1.345 471 I HN 0.568 nan 8.210 nan 0.000 0.461 472 N N 5.685 124.150 118.700 -0.391 0.000 2.801 472 N HA 0.534 5.274 4.740 -0.000 0.000 0.235 472 N C -0.066 175.115 175.510 -0.549 0.000 1.069 472 N CA 0.223 53.052 53.050 -0.368 0.000 0.946 472 N CB 0.452 38.782 38.487 -0.262 0.000 1.212 472 N HN 0.904 nan 8.380 nan 0.000 0.509 473 G N 0.866 109.329 108.800 -0.560 0.000 2.640 473 G HA2 0.121 4.081 3.960 -0.000 0.000 0.686 473 G HA3 0.121 4.081 3.960 -0.000 0.000 0.686 473 G C 0.525 175.172 174.900 -0.422 0.000 1.229 473 G CA -0.328 44.322 45.100 -0.750 0.000 0.796 473 G HN 0.591 nan 8.290 nan 0.000 0.654 474 A N 0.959 123.644 122.820 -0.225 0.000 1.933 474 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 474 A C 2.792 180.286 177.584 -0.150 0.000 1.175 474 A CA 2.976 54.897 52.037 -0.192 0.000 0.628 474 A CB -0.720 18.215 19.000 -0.108 0.000 0.814 474 A HN 2.301 nan 8.150 nan 0.000 0.444 475 S N 0.550 116.280 115.700 0.050 0.000 2.399 475 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 475 S C 1.608 176.274 174.600 0.110 0.000 1.022 475 S CA 1.275 59.584 58.200 0.181 0.000 0.983 475 S CB -0.613 62.711 63.200 0.207 0.000 0.803 475 S HN 0.598 nan 8.310 nan 0.000 0.480 476 N N 1.447 120.129 118.700 -0.030 0.000 2.396 476 N HA 0.070 4.810 4.740 -0.000 0.000 0.180 476 N C 1.690 177.144 175.510 -0.093 0.000 1.028 476 N CA 0.565 53.576 53.050 -0.065 0.000 0.893 476 N CB -0.406 37.976 38.487 -0.175 0.000 0.967 476 N HN 0.336 nan 8.380 nan 0.000 0.440 477 L N 0.145 121.250 121.223 -0.196 0.000 2.027 477 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 477 L C 1.660 178.498 176.870 -0.052 0.000 1.074 477 L CA 1.508 56.206 54.840 -0.237 0.000 0.745 477 L CB -0.884 40.931 42.059 -0.406 0.000 0.898 477 L HN -0.074 nan 8.230 nan 0.000 0.433 478 F N 1.078 121.048 119.950 0.034 0.000 2.126 478 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 478 F C 2.742 178.591 175.800 0.082 0.000 1.096 478 F CA 1.846 59.901 58.000 0.091 0.000 1.255 478 F CB -0.786 38.236 39.000 0.036 0.000 0.997 478 F HN 0.158 nan 8.300 nan 0.000 0.479 479 K N -0.439 120.111 120.400 0.251 0.000 2.026 479 K HA -0.233 4.086 4.320 -0.000 0.000 0.208 479 K C 2.266 178.965 176.600 0.166 0.000 1.048 479 K CA 1.457 57.846 56.287 0.170 0.000 0.929 479 K CB -0.604 31.973 32.500 0.127 0.000 0.713 479 K HN 0.154 nan 8.250 nan 0.000 0.439 480 F N 1.443 121.378 119.950 -0.025 0.000 2.095 480 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 480 F C 2.030 177.811 175.800 -0.032 0.000 1.104 480 F CA 1.550 59.510 58.000 -0.065 0.000 1.232 480 F CB -0.092 38.815 39.000 -0.155 0.000 0.987 480 F HN 0.057 nan 8.300 nan 0.000 0.475 481 M N 0.107 119.723 119.600 0.027 0.000 2.098 481 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 481 M C 2.107 178.434 176.300 0.045 0.000 1.072 481 M CA 1.611 56.886 55.300 -0.040 0.000 1.133 481 M CB -1.345 31.214 32.600 -0.068 0.000 1.344 481 M HN 0.060 nan 8.290 nan 0.000 0.414 482 K N 0.524 121.007 120.400 0.138 0.000 2.148 482 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 482 K C 2.041 178.676 176.600 0.057 0.000 1.050 482 K CA 1.686 58.046 56.287 0.120 0.000 0.942 482 K CB -0.246 32.334 32.500 0.133 0.000 0.724 482 K HN 0.403 nan 8.250 nan 0.000 0.446 483 S N -0.407 115.314 115.700 0.035 0.000 2.489 483 S HA 0.025 4.495 4.470 -0.000 0.000 0.228 483 S C 1.527 176.112 174.600 -0.024 0.000 0.995 483 S CA 0.637 58.844 58.200 0.011 0.000 0.934 483 S CB 0.005 63.215 63.200 0.018 0.000 0.771 483 S HN 0.437 nan 8.310 nan 0.000 0.522 484 G N 0.919 109.680 108.800 -0.066 0.000 2.141 484 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 484 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 484 G C 0.580 175.387 174.900 -0.154 0.000 0.982 484 G CA 0.423 45.469 45.100 -0.090 0.000 0.662 484 G HN 0.473 nan 8.290 nan 0.000 0.527 485 M N -0.605 118.852 119.600 -0.239 0.000 2.213 485 M HA 0.038 4.518 4.480 -0.000 0.000 0.263 485 M C 2.425 178.479 176.300 -0.410 0.000 1.062 485 M CA 1.875 57.018 55.300 -0.261 0.000 1.105 485 M CB -0.238 32.240 32.600 -0.203 0.000 1.385 485 M HN 0.405 nan 8.290 nan 0.000 0.417 486 I N 1.112 121.184 120.570 -0.831 0.000 2.423 486 I HA -0.293 3.877 4.170 -0.000 0.000 0.254 486 I C 1.369 177.428 176.117 -0.097 0.000 1.151 486 I CA 1.684 62.614 61.300 -0.617 0.000 1.421 486 I CB -0.256 37.399 38.000 -0.576 0.000 1.079 486 I HN 0.282 nan 8.210 nan 0.000 0.431 487 N N 0.278 118.915 118.700 -0.104 0.000 2.230 487 N HA 0.031 4.771 4.740 -0.000 0.000 0.202 487 N C 1.193 176.675 175.510 -0.048 0.000 1.119 487 N CA 0.182 53.204 53.050 -0.047 0.000 0.851 487 N CB 0.094 38.559 38.487 -0.037 0.000 0.990 487 N HN 0.539 nan 8.380 nan 0.000 0.497 488 E N 0.916 121.091 120.200 -0.041 0.000 2.268 488 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 488 E C 0.332 176.874 176.600 -0.097 0.000 0.995 488 E CA 0.905 57.279 56.400 -0.044 0.000 0.836 488 E CB 0.245 29.942 29.700 -0.006 0.000 0.763 488 E HN 0.473 nan 8.360 nan 0.000 0.491 489 K N -0.885 119.410 120.400 -0.176 0.000 2.617 489 K HA 0.254 4.574 4.320 -0.000 0.000 0.293 489 K C -0.906 175.483 176.600 -0.353 0.000 1.034 489 K CA -0.904 55.213 56.287 -0.283 0.000 0.884 489 K CB 0.891 33.153 32.500 -0.395 0.000 1.541 489 K HN -0.330 nan 8.250 nan 0.000 0.409 490 Q N 1.686 121.281 119.800 -0.342 0.000 2.337 490 Q HA 0.218 4.557 4.340 -0.000 0.000 0.255 490 Q C -1.495 174.145 176.000 -0.600 0.000 0.997 490 Q CA -0.055 55.532 55.803 -0.359 0.000 0.925 490 Q CB 0.086 28.657 28.738 -0.278 0.000 1.212 490 Q HN 0.469 nan 8.270 nan 0.000 0.436 491 Y N 2.423 122.552 120.300 -0.285 0.000 2.299 491 Y HA 0.127 4.677 4.550 -0.000 0.000 0.326 491 Y C 1.456 177.088 175.900 -0.447 0.000 1.164 491 Y CA -0.052 57.893 58.100 -0.259 0.000 1.234 491 Y CB 0.977 39.387 38.460 -0.085 0.000 1.219 491 Y HN 0.607 nan 8.280 nan 0.000 0.497 492 H N 1.978 121.066 119.070 0.029 0.000 2.615 492 H HA 0.113 4.669 4.556 -0.000 0.000 0.275 492 H C -0.772 174.651 175.328 0.159 0.000 0.981 492 H CA 0.582 56.550 56.048 -0.133 0.000 1.252 492 H CB 0.959 30.503 29.762 -0.363 0.000 1.447 492 H HN 0.415 nan 8.280 nan 0.000 0.498 493 F N 1.400 121.370 119.950 0.034 0.000 2.588 493 F HA 0.481 5.008 4.527 -0.000 0.000 0.318 493 F C -1.803 173.904 175.800 -0.155 0.000 1.155 493 F CA -1.516 56.447 58.000 -0.061 0.000 0.967 493 F CB 1.006 39.978 39.000 -0.046 0.000 1.236 493 F HN -0.193 nan 8.300 nan 0.000 0.455 494 I N 5.079 125.336 120.570 -0.521 0.000 2.478 494 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 494 I C -0.654 175.075 176.117 -0.646 0.000 1.042 494 I CA -0.738 60.174 61.300 -0.647 0.000 1.067 494 I CB 2.101 39.727 38.000 -0.623 0.000 1.233 494 I HN 0.558 nan 8.210 nan 0.000 0.431 495 E N 6.237 126.010 120.200 -0.711 0.000 2.259 495 E HA 0.499 4.849 4.350 -0.000 0.000 0.281 495 E C -1.545 174.719 176.600 -0.561 0.000 1.027 495 E CA -0.471 55.587 56.400 -0.570 0.000 0.838 495 E CB 1.544 30.920 29.700 -0.541 0.000 1.066 495 E HN 0.384 nan 8.360 nan 0.000 0.401 496 V N 5.958 125.511 119.914 -0.602 0.000 2.483 496 V HA 0.348 4.468 4.120 -0.000 0.000 0.297 496 V C -0.286 175.493 176.094 -0.525 0.000 1.027 496 V CA -0.823 60.993 62.300 -0.806 0.000 0.855 496 V CB 1.535 32.351 31.823 -1.678 0.000 0.995 496 V HN 0.775 nan 8.190 nan 0.000 0.424 497 M N 2.954 122.319 119.600 -0.392 0.000 2.294 497 M HA 0.530 5.010 4.480 -0.000 0.000 0.335 497 M C 0.885 177.060 176.300 -0.209 0.000 1.079 497 M CA -0.435 54.727 55.300 -0.230 0.000 0.982 497 M CB 1.681 34.158 32.600 -0.206 0.000 1.651 497 M HN 0.718 nan 8.290 nan 0.000 0.437 498 A N 1.961 124.721 122.820 -0.099 0.000 2.016 498 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 498 A C 0.606 178.142 177.584 -0.081 0.000 1.162 498 A CA 0.673 52.662 52.037 -0.080 0.000 0.662 498 A CB -0.112 18.884 19.000 -0.007 0.000 0.812 498 A HN 0.772 nan 8.150 nan 0.000 0.450 499 C N 1.091 120.349 119.300 -0.070 0.000 2.330 499 C HA 0.399 4.859 4.460 -0.000 0.000 0.344 499 C C 0.242 175.203 174.990 -0.047 0.000 1.273 499 C CA -0.950 58.056 59.018 -0.021 0.000 1.879 499 C CB -0.627 27.102 27.740 -0.018 0.000 2.376 499 C HN 0.514 nan 8.230 nan 0.000 0.534 500 H N 1.599 120.621 119.070 -0.080 0.000 3.046 500 H HA 0.224 4.779 4.556 -0.000 0.000 0.303 500 H C 1.313 176.599 175.328 -0.070 0.000 1.002 500 H CA 1.795 57.795 56.048 -0.080 0.000 1.460 500 H CB 0.413 30.131 29.762 -0.073 0.000 1.493 500 H HN 1.162 nan 8.280 nan 0.000 0.559 501 G N 2.429 111.226 108.800 -0.005 0.000 2.194 501 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.236 501 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.236 501 G C 0.665 175.544 174.900 -0.035 0.000 0.987 501 G CA 0.154 45.247 45.100 -0.013 0.000 0.635 501 G HN 1.317 nan 8.290 nan 0.000 0.520 502 G N -1.761 107.001 108.800 -0.064 0.000 2.660 502 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.215 502 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.215 502 G C 1.083 175.956 174.900 -0.046 0.000 1.345 502 G CA 0.457 45.514 45.100 -0.072 0.000 0.877 502 G HN 1.300 nan 8.290 nan 0.000 0.549 503 C N 0.366 119.642 119.300 -0.040 0.000 2.419 503 C HA 0.061 4.521 4.460 -0.000 0.000 0.283 503 C C 3.131 178.106 174.990 -0.024 0.000 1.373 503 C CA 1.835 60.837 59.018 -0.027 0.000 1.781 503 C CB -1.777 25.955 27.740 -0.013 0.000 1.886 503 C HN 1.276 nan 8.230 nan 0.000 0.520 504 V N -0.013 119.889 119.914 -0.021 0.000 2.720 504 V HA -0.108 4.012 4.120 -0.000 0.000 0.256 504 V C 1.333 177.419 176.094 -0.013 0.000 1.082 504 V CA 2.396 64.689 62.300 -0.012 0.000 1.101 504 V CB -0.759 31.064 31.823 0.000 0.000 0.693 504 V HN 0.553 nan 8.190 nan 0.000 0.479 505 N N 1.216 119.905 118.700 -0.019 0.000 2.453 505 N HA 0.334 5.074 4.740 -0.000 0.000 0.270 505 N C 0.594 176.083 175.510 -0.035 0.000 1.195 505 N CA 0.403 53.438 53.050 -0.025 0.000 0.902 505 N CB 0.056 38.534 38.487 -0.015 0.000 1.186 505 N HN 0.631 nan 8.380 nan 0.000 0.510 506 G N -1.658 107.119 108.800 -0.040 0.000 2.634 506 G HA2 0.306 4.266 3.960 -0.000 0.000 0.255 506 G HA3 0.306 4.266 3.960 -0.000 0.000 0.255 506 G C 1.006 175.865 174.900 -0.069 0.000 1.205 506 G CA -0.308 44.764 45.100 -0.047 0.000 0.884 506 G HN 0.258 nan 8.290 nan 0.000 0.549 507 G N -1.069 107.688 108.800 -0.071 0.000 2.744 507 G HA2 0.228 4.188 3.960 -0.000 0.000 0.211 507 G HA3 0.228 4.188 3.960 -0.000 0.000 0.211 507 G C 1.143 175.977 174.900 -0.111 0.000 1.143 507 G CA 0.937 45.981 45.100 -0.093 0.000 0.788 507 G HN 0.959 nan 8.290 nan 0.000 0.534 508 G N -0.789 107.953 108.800 -0.095 0.000 3.393 508 G HA2 0.253 4.213 3.960 -0.000 0.000 0.255 508 G HA3 0.253 4.213 3.960 -0.000 0.000 0.255 508 G C 0.587 175.426 174.900 -0.101 0.000 1.097 508 G CA -0.273 44.771 45.100 -0.093 0.000 0.780 508 G HN 0.206 nan 8.290 nan 0.000 0.540 509 Q N 0.572 120.299 119.800 -0.120 0.000 2.317 509 Q HA 0.233 4.573 4.340 -0.000 0.000 0.229 509 Q C -2.401 173.513 176.000 -0.143 0.000 0.984 509 Q CA -1.946 53.795 55.803 -0.103 0.000 0.911 509 Q CB 0.820 29.512 28.738 -0.078 0.000 1.217 509 Q HN 0.010 nan 8.270 nan 0.000 0.501 510 P HA -0.089 nan 4.420 nan 0.000 0.261 510 P C -0.457 176.813 177.300 -0.051 0.000 1.173 510 P CA 0.591 63.665 63.100 -0.042 0.000 0.760 510 P CB 0.252 31.956 31.700 0.007 0.000 0.783 511 H N 1.095 120.170 119.070 0.009 0.000 2.790 511 H HA 0.161 4.717 4.556 -0.000 0.000 0.358 511 H C 0.048 175.409 175.328 0.056 0.000 1.103 511 H CA 0.230 56.290 56.048 0.021 0.000 1.426 511 H CB 0.621 30.390 29.762 0.012 0.000 1.424 511 H HN 0.132 nan 8.280 nan 0.000 0.599 512 V N 3.350 123.369 119.914 0.175 0.000 2.540 512 V HA 0.011 4.131 4.120 -0.000 0.000 0.302 512 V C 0.508 176.678 176.094 0.127 0.000 1.035 512 V CA -1.163 61.236 62.300 0.165 0.000 0.873 512 V CB 1.735 33.623 31.823 0.108 0.000 0.992 512 V HN 0.703 nan 8.190 nan 0.000 0.428 513 N N 5.935 124.714 118.700 0.132 0.000 2.412 513 N HA 0.072 4.812 4.740 -0.000 0.000 0.258 513 N C -1.655 173.898 175.510 0.073 0.000 1.236 513 N CA -1.188 51.921 53.050 0.098 0.000 0.882 513 N CB 1.512 40.061 38.487 0.103 0.000 1.066 513 N HN 0.285 nan 8.380 nan 0.000 0.465 514 P HA -0.145 nan 4.420 nan 0.000 0.218 514 P C 0.747 178.076 177.300 0.050 0.000 1.146 514 P CA 1.568 64.697 63.100 0.049 0.000 0.813 514 P CB 0.278 32.017 31.700 0.065 0.000 0.778 515 K N -0.750 119.685 120.400 0.059 0.000 2.103 515 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 515 K C 1.611 178.233 176.600 0.037 0.000 1.052 515 K CA 1.167 57.484 56.287 0.051 0.000 0.945 515 K CB -0.363 32.170 32.500 0.055 0.000 0.722 515 K HN 0.168 nan 8.250 nan 0.000 0.443 516 D N 0.786 121.216 120.400 0.050 0.000 2.183 516 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 516 D C 1.808 178.060 176.300 -0.080 0.000 0.969 516 D CA 0.675 54.690 54.000 0.026 0.000 0.842 516 D CB 0.117 40.999 40.800 0.136 0.000 0.957 516 D HN 0.004 nan 8.370 nan 0.000 0.484 517 L N 1.510 122.696 121.223 -0.062 0.000 2.131 517 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 517 L C 1.980 178.807 176.870 -0.072 0.000 1.092 517 L CA 1.536 56.321 54.840 -0.091 0.000 0.759 517 L CB -0.663 41.363 42.059 -0.054 0.000 0.903 517 L HN 0.037 nan 8.230 nan 0.000 0.435 518 E N -1.420 118.760 120.200 -0.034 0.000 2.358 518 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 518 E C 1.886 178.468 176.600 -0.029 0.000 1.010 518 E CA 0.431 56.820 56.400 -0.018 0.000 0.856 518 E CB 0.151 29.860 29.700 0.014 0.000 0.795 518 E HN 0.367 nan 8.360 nan 0.000 0.504 519 K N 0.374 120.748 120.400 -0.042 0.000 2.335 519 K HA 0.097 4.417 4.320 -0.000 0.000 0.195 519 K C -0.212 176.347 176.600 -0.068 0.000 1.058 519 K CA 0.272 56.536 56.287 -0.038 0.000 0.988 519 K CB 0.972 33.464 32.500 -0.013 0.000 0.880 519 K HN -0.147 nan 8.250 nan 0.000 0.513 520 V N 1.915 121.749 119.914 -0.134 0.000 2.588 520 V HA 0.117 4.237 4.120 -0.000 0.000 0.304 520 V C -1.037 174.940 176.094 -0.195 0.000 1.042 520 V CA -1.119 61.058 62.300 -0.206 0.000 0.877 520 V CB 1.605 33.153 31.823 -0.459 0.000 0.996 520 V HN 0.075 nan 8.190 nan 0.000 0.425 521 D N 3.467 123.785 120.400 -0.136 0.000 2.435 521 D HA 0.131 4.771 4.640 -0.000 0.000 0.230 521 D C 0.807 177.033 176.300 -0.123 0.000 1.215 521 D CA -0.136 53.801 54.000 -0.104 0.000 0.947 521 D CB 1.023 41.787 40.800 -0.060 0.000 1.048 521 D HN 0.457 nan 8.370 nan 0.000 0.512 522 I N 4.191 124.665 120.570 -0.160 0.000 2.286 522 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 522 I C 1.998 178.079 176.117 -0.061 0.000 1.115 522 I CA 1.488 62.694 61.300 -0.157 0.000 1.392 522 I CB 0.142 38.038 38.000 -0.172 0.000 1.065 522 I HN 0.260 nan 8.210 nan 0.000 0.418 523 K N 0.023 120.397 120.400 -0.043 0.000 2.057 523 K HA -0.236 4.083 4.320 -0.000 0.000 0.207 523 K C 2.206 178.813 176.600 0.011 0.000 1.049 523 K CA 1.680 57.961 56.287 -0.011 0.000 0.931 523 K CB -0.233 32.262 32.500 -0.009 0.000 0.714 523 K HN 0.281 nan 8.250 nan 0.000 0.440 524 K N 0.999 121.401 120.400 0.002 0.000 2.076 524 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 524 K C 1.935 178.561 176.600 0.043 0.000 1.051 524 K CA 0.740 57.042 56.287 0.024 0.000 0.949 524 K CB 0.197 32.698 32.500 0.002 0.000 0.726 524 K HN -0.104 nan 8.250 nan 0.000 0.443 525 V N 1.504 121.432 119.914 0.023 0.000 2.427 525 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 525 V C 2.323 178.465 176.094 0.080 0.000 1.051 525 V CA 1.690 64.020 62.300 0.050 0.000 1.048 525 V CB -0.470 31.370 31.823 0.029 0.000 0.666 525 V HN 0.319 nan 8.190 nan 0.000 0.456 526 R N 0.179 120.720 120.500 0.068 0.000 2.075 526 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 526 R C 2.434 178.776 176.300 0.069 0.000 1.126 526 R CA 1.381 57.526 56.100 0.074 0.000 0.963 526 R CB -0.567 29.766 30.300 0.055 0.000 0.858 526 R HN 0.510 nan 8.270 nan 0.000 0.435 527 A N 1.084 123.952 122.820 0.080 0.000 1.972 527 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 527 A C 2.183 179.888 177.584 0.202 0.000 1.169 527 A CA 1.804 53.911 52.037 0.116 0.000 0.635 527 A CB -0.523 18.594 19.000 0.195 0.000 0.810 527 A HN 0.448 nan 8.150 nan 0.000 0.446 528 S N -0.234 115.580 115.700 0.190 0.000 2.399 528 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 528 S C 1.721 176.422 174.600 0.170 0.000 1.022 528 S CA 1.373 59.696 58.200 0.206 0.000 0.983 528 S CB -0.961 62.317 63.200 0.130 0.000 0.803 528 S HN 0.263 nan 8.310 nan 0.000 0.480 529 V N 2.465 122.450 119.914 0.119 0.000 2.332 529 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 529 V C 2.574 178.718 176.094 0.083 0.000 1.055 529 V CA 1.994 64.353 62.300 0.098 0.000 1.038 529 V CB -0.892 30.976 31.823 0.076 0.000 0.651 529 V HN 0.518 nan 8.190 nan 0.000 0.450 530 L N -1.885 119.353 121.223 0.025 0.000 2.072 530 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 530 L C 2.556 179.371 176.870 -0.092 0.000 1.079 530 L CA 1.640 56.440 54.840 -0.066 0.000 0.752 530 L CB -0.778 41.166 42.059 -0.193 0.000 0.906 530 L HN 0.276 nan 8.230 nan 0.000 0.436 531 Y N 0.608 120.946 120.300 0.063 0.000 2.293 531 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 531 Y C 2.401 178.331 175.900 0.050 0.000 1.137 531 Y CA 1.326 59.456 58.100 0.051 0.000 1.202 531 Y CB -0.774 37.704 38.460 0.030 0.000 0.990 531 Y HN 0.265 nan 8.280 nan 0.000 0.537 532 N N -0.435 118.391 118.700 0.211 0.000 2.188 532 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 532 N C 1.711 177.354 175.510 0.221 0.000 1.018 532 N CA 0.944 54.107 53.050 0.189 0.000 0.858 532 N CB -0.164 38.449 38.487 0.211 0.000 0.989 532 N HN 0.493 nan 8.380 nan 0.000 0.426 533 Q N 0.610 120.524 119.800 0.190 0.000 2.084 533 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 533 Q C 1.430 177.530 176.000 0.166 0.000 0.978 533 Q CA 1.318 57.240 55.803 0.198 0.000 0.844 533 Q CB -0.121 28.739 28.738 0.204 0.000 0.898 533 Q HN 0.349 nan 8.270 nan 0.000 0.426 534 D N 0.916 121.394 120.400 0.131 0.000 2.104 534 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 534 D C 1.436 177.772 176.300 0.059 0.000 0.994 534 D CA 1.378 55.444 54.000 0.109 0.000 0.830 534 D CB 0.039 40.909 40.800 0.116 0.000 0.959 534 D HN 0.218 nan 8.370 nan 0.000 0.452 535 E N -1.356 118.844 120.200 0.000 0.000 2.209 535 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 535 E C 1.435 177.884 176.600 -0.251 0.000 0.993 535 E CA 0.864 57.171 56.400 -0.155 0.000 0.819 535 E CB -0.029 29.501 29.700 -0.283 0.000 0.745 535 E HN 0.563 nan 8.360 nan 0.000 0.477 536 H N -0.933 118.171 119.070 0.057 0.000 2.586 536 H HA 0.199 4.755 4.556 -0.000 0.000 0.273 536 H C 0.230 175.574 175.328 0.027 0.000 0.997 536 H CA 0.037 56.108 56.048 0.039 0.000 1.177 536 H CB 0.367 30.152 29.762 0.039 0.000 1.471 536 H HN 0.057 nan 8.280 nan 0.000 0.538 537 L N 1.625 122.911 121.223 0.105 0.000 2.326 537 L HA 0.036 4.376 4.340 -0.000 0.000 0.278 537 L C 1.702 178.594 176.870 0.036 0.000 1.092 537 L CA -0.249 54.624 54.840 0.056 0.000 0.810 537 L CB 1.439 43.524 42.059 0.043 0.000 1.153 537 L HN 0.133 nan 8.230 nan 0.000 0.439 538 S N 1.486 117.198 115.700 0.020 0.000 2.382 538 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 538 S C 0.689 175.293 174.600 0.007 0.000 1.027 538 S CA 0.770 58.978 58.200 0.015 0.000 0.991 538 S CB -0.049 63.156 63.200 0.009 0.000 0.823 538 S HN 0.422 nan 8.310 nan 0.000 0.469 539 K N 1.310 121.712 120.400 0.002 0.000 2.235 539 K HA 0.442 4.762 4.320 -0.000 0.000 0.266 539 K C -0.010 176.594 176.600 0.008 0.000 0.980 539 K CA -0.216 56.066 56.287 -0.007 0.000 0.849 539 K CB 1.526 34.019 32.500 -0.011 0.000 1.098 539 K HN 0.276 nan 8.250 nan 0.000 0.445 540 R N 1.338 121.838 120.500 0.000 0.000 2.565 540 R HA 0.169 4.509 4.340 -0.000 0.000 0.347 540 R C -0.286 176.027 176.300 0.023 0.000 1.010 540 R CA -0.080 56.037 56.100 0.029 0.000 1.126 540 R CB 0.781 31.103 30.300 0.037 0.000 1.331 540 R HN 0.313 nan 8.270 nan 0.000 0.552 541 K N -0.371 120.005 120.400 -0.039 0.000 2.324 541 K HA 0.339 4.659 4.320 -0.000 0.000 0.253 541 K C 0.352 176.896 176.600 -0.093 0.000 0.932 541 K CA -0.396 55.844 56.287 -0.079 0.000 0.799 541 K CB 2.189 34.536 32.500 -0.254 0.000 1.154 541 K HN -0.197 nan 8.250 nan 0.000 0.425 542 S N 1.246 116.950 115.700 0.006 0.000 2.383 542 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 542 S C 1.600 176.213 174.600 0.021 0.000 1.030 542 S CA 1.338 59.550 58.200 0.020 0.000 1.002 542 S CB -0.408 62.821 63.200 0.048 0.000 0.829 542 S HN 0.711 nan 8.310 nan 0.000 0.467 543 H N 0.584 119.651 119.070 -0.005 0.000 2.563 543 H HA 0.210 4.766 4.556 -0.000 0.000 0.272 543 H C 0.866 176.218 175.328 0.040 0.000 1.005 543 H CA 0.714 56.784 56.048 0.037 0.000 1.171 543 H CB -0.283 29.586 29.762 0.178 0.000 1.351 543 H HN 0.483 nan 8.280 nan 0.000 0.602 544 E N 0.726 120.791 120.200 -0.226 0.000 2.481 544 E HA -0.017 4.333 4.350 -0.000 0.000 0.198 544 E C 0.196 176.773 176.600 -0.037 0.000 1.027 544 E CA -0.387 55.928 56.400 -0.142 0.000 0.900 544 E CB 0.293 29.869 29.700 -0.207 0.000 0.993 544 E HN 0.207 nan 8.360 nan 0.000 0.482 545 N N 1.726 120.420 118.700 -0.010 0.000 2.429 545 N HA -0.039 4.701 4.740 -0.000 0.000 0.271 545 N C 0.621 176.178 175.510 0.078 0.000 1.272 545 N CA 0.538 53.612 53.050 0.041 0.000 0.921 545 N CB 1.020 39.529 38.487 0.037 0.000 1.128 545 N HN -0.151 nan 8.380 nan 0.000 0.481 546 T N 3.106 117.712 114.554 0.086 0.000 2.720 546 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 546 T C 1.678 176.467 174.700 0.149 0.000 1.037 546 T CA 1.906 64.065 62.100 0.099 0.000 1.144 546 T CB -0.220 68.695 68.868 0.078 0.000 0.864 546 T HN 0.707 nan 8.240 nan 0.000 0.444 547 A N 0.785 123.729 122.820 0.207 0.000 1.930 547 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 547 A C 2.266 180.089 177.584 0.398 0.000 1.175 547 A CA 1.142 53.352 52.037 0.289 0.000 0.627 547 A CB -0.697 18.495 19.000 0.320 0.000 0.815 547 A HN 0.511 nan 8.150 nan 0.000 0.443 548 L N -0.415 121.020 121.223 0.354 0.000 2.072 548 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 548 L C 2.285 179.298 176.870 0.238 0.000 1.079 548 L CA 1.209 56.166 54.840 0.194 0.000 0.752 548 L CB -0.166 41.824 42.059 -0.115 0.000 0.906 548 L HN 0.163 nan 8.230 nan 0.000 0.436 549 V N 1.187 121.203 119.914 0.170 0.000 2.295 549 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 549 V C 2.621 178.822 176.094 0.178 0.000 1.049 549 V CA 2.390 64.782 62.300 0.154 0.000 1.024 549 V CB -0.891 30.995 31.823 0.105 0.000 0.648 549 V HN 0.629 nan 8.190 nan 0.000 0.447 550 K N 0.301 120.800 120.400 0.165 0.000 2.217 550 K HA -0.154 4.166 4.320 -0.000 0.000 0.202 550 K C 2.205 178.894 176.600 0.147 0.000 1.051 550 K CA 1.760 58.140 56.287 0.155 0.000 0.952 550 K CB -0.417 32.174 32.500 0.151 0.000 0.736 550 K HN 0.454 nan 8.250 nan 0.000 0.453 551 M N 0.513 120.168 119.600 0.092 0.000 2.080 551 M HA -0.189 4.291 4.480 -0.000 0.000 0.260 551 M C 1.571 177.823 176.300 -0.081 0.000 1.068 551 M CA 1.748 56.892 55.300 -0.260 0.000 1.109 551 M CB -0.143 32.182 32.600 -0.459 0.000 1.342 551 M HN 0.115 nan 8.290 nan 0.000 0.405 552 Y N 0.249 120.591 120.300 0.071 0.000 2.263 552 Y HA -0.223 4.327 4.550 -0.000 0.000 0.292 552 Y C 2.701 178.663 175.900 0.102 0.000 1.130 552 Y CA 2.098 60.291 58.100 0.156 0.000 1.179 552 Y CB -0.475 38.048 38.460 0.106 0.000 0.998 552 Y HN 0.454 nan 8.280 nan 0.000 0.532 553 Q N 0.405 120.342 119.800 0.229 0.000 2.119 553 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 553 Q C 1.128 177.194 176.000 0.111 0.000 0.972 553 Q CA 2.055 57.946 55.803 0.146 0.000 0.847 553 Q CB -0.166 28.647 28.738 0.126 0.000 0.903 553 Q HN 0.569 nan 8.270 nan 0.000 0.433 554 N N -1.828 116.947 118.700 0.124 0.000 2.392 554 N HA 0.011 4.751 4.740 -0.000 0.000 0.177 554 N C 0.507 176.101 175.510 0.140 0.000 1.066 554 N CA 0.508 53.636 53.050 0.130 0.000 0.895 554 N CB 0.330 38.924 38.487 0.178 0.000 0.988 554 N HN 0.223 nan 8.380 nan 0.000 0.457 555 Y N -1.392 118.848 120.300 -0.099 0.000 2.912 555 Y HA 0.257 4.807 4.550 -0.000 0.000 0.250 555 Y C 0.649 176.337 175.900 -0.353 0.000 1.073 555 Y CA -0.045 57.896 58.100 -0.265 0.000 1.275 555 Y CB 0.164 38.404 38.460 -0.367 0.000 1.470 555 Y HN -0.172 nan 8.280 nan 0.000 0.447 556 F N 0.937 120.861 119.950 -0.044 0.000 2.664 556 F HA 0.354 4.881 4.527 -0.000 0.000 0.296 556 F C 1.711 177.487 175.800 -0.041 0.000 1.125 556 F CA 1.034 58.947 58.000 -0.144 0.000 1.444 556 F CB -0.370 38.388 39.000 -0.403 0.000 1.114 556 F HN 0.271 nan 8.300 nan 0.000 0.576 557 G N 0.230 109.141 108.800 0.185 0.000 2.528 557 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.262 557 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.262 557 G C -0.248 174.804 174.900 0.252 0.000 1.200 557 G CA -0.644 44.552 45.100 0.159 0.000 0.951 557 G HN 0.013 nan 8.290 nan 0.000 0.566 558 K N 2.667 123.152 120.400 0.143 0.000 2.322 558 K HA 0.361 4.681 4.320 -0.000 0.000 0.283 558 K C -1.917 174.760 176.600 0.128 0.000 1.042 558 K CA -1.442 54.897 56.287 0.086 0.000 0.958 558 K CB 1.063 33.562 32.500 -0.001 0.000 0.984 558 K HN 0.416 nan 8.250 nan 0.000 0.473 559 P HA -0.073 nan 4.420 nan 0.000 0.264 559 P C 0.590 177.927 177.300 0.062 0.000 1.183 559 P CA 0.586 63.726 63.100 0.067 0.000 0.763 559 P CB 0.397 32.003 31.700 -0.158 0.000 0.807 560 G N 1.821 110.713 108.800 0.153 0.000 2.162 560 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 560 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 560 G C -0.100 174.867 174.900 0.113 0.000 0.976 560 G CA 0.140 45.361 45.100 0.202 0.000 0.655 560 G HN 0.625 nan 8.290 nan 0.000 0.533 561 E N -1.435 118.807 120.200 0.071 0.000 2.416 561 E HA 0.551 4.901 4.350 -0.000 0.000 0.273 561 E C 1.081 177.712 176.600 0.052 0.000 0.935 561 E CA -0.585 55.827 56.400 0.019 0.000 0.784 561 E CB 1.553 31.246 29.700 -0.012 0.000 1.301 561 E HN 1.179 nan 8.360 nan 0.000 0.454 562 G N 1.482 110.300 108.800 0.030 0.000 2.660 562 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.321 562 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.321 562 G C 0.931 175.861 174.900 0.051 0.000 1.246 562 G CA 0.964 46.085 45.100 0.034 0.000 1.000 562 G HN 0.581 nan 8.290 nan 0.000 0.550 563 R N 0.755 121.284 120.500 0.048 0.000 2.092 563 R HA 0.108 4.448 4.340 -0.000 0.000 0.231 563 R C 3.232 179.589 176.300 0.094 0.000 1.119 563 R CA 2.016 58.159 56.100 0.071 0.000 0.970 563 R CB -0.646 29.689 30.300 0.059 0.000 0.864 563 R HN 0.690 nan 8.270 nan 0.000 0.440 564 A N -0.058 122.810 122.820 0.079 0.000 1.883 564 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 564 A C 1.924 179.337 177.584 -0.285 0.000 1.186 564 A CA 1.956 53.936 52.037 -0.096 0.000 0.624 564 A CB -0.856 18.171 19.000 0.045 0.000 0.822 564 A HN 0.525 nan 8.150 nan 0.000 0.444 565 H N -0.467 118.403 119.070 -0.333 0.000 2.387 565 H HA -0.089 4.466 4.556 -0.000 0.000 0.299 565 H C 2.007 177.103 175.328 -0.388 0.000 1.090 565 H CA 1.898 57.607 56.048 -0.565 0.000 1.332 565 H CB -0.098 29.559 29.762 -0.175 0.000 1.386 565 H HN 0.627 nan 8.280 nan 0.000 0.516 566 E N -0.121 119.972 120.200 -0.180 0.000 2.110 566 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 566 E C 1.742 178.272 176.600 -0.117 0.000 0.988 566 E CA 1.764 58.092 56.400 -0.120 0.000 0.804 566 E CB 0.054 29.749 29.700 -0.009 0.000 0.745 566 E HN 0.810 nan 8.360 nan 0.000 0.458 567 I N -3.589 116.923 120.570 -0.097 0.000 4.624 567 I HA 0.085 4.255 4.170 -0.000 0.000 0.327 567 I C 0.907 177.005 176.117 -0.031 0.000 1.295 567 I CA -0.238 61.051 61.300 -0.018 0.000 1.267 567 I CB 0.374 38.429 38.000 0.091 0.000 1.249 567 I HN -0.091 nan 8.210 nan 0.000 0.440 568 L N 1.743 122.885 121.223 -0.135 0.000 2.612 568 L HA 0.346 4.686 4.340 -0.000 0.000 0.230 568 L C -0.040 176.934 176.870 0.172 0.000 1.140 568 L CA 0.514 55.312 54.840 -0.070 0.000 0.896 568 L CB -1.493 40.438 42.059 -0.213 0.000 1.065 568 L HN 0.271 nan 8.230 nan 0.000 0.447 569 H N -1.745 117.307 119.070 -0.029 0.000 2.771 569 H HA 0.608 5.164 4.556 -0.000 0.000 0.367 569 H C -1.245 174.125 175.328 0.069 0.000 1.172 569 H CA -1.378 54.664 56.048 -0.011 0.000 1.186 569 H CB 1.755 31.439 29.762 -0.130 0.000 1.790 569 H HN -0.158 nan 8.280 nan 0.000 0.556 570 F N 1.104 121.042 119.950 -0.019 0.000 2.623 570 F HA 0.281 4.808 4.527 -0.000 0.000 0.323 570 F C -1.328 174.313 175.800 -0.264 0.000 1.158 570 F CA -0.755 57.145 58.000 -0.167 0.000 1.030 570 F CB 1.330 40.199 39.000 -0.219 0.000 1.280 570 F HN 0.509 nan 8.300 nan 0.000 0.474 571 K N 4.771 124.770 120.400 -0.668 0.000 2.324 571 K HA 0.595 4.915 4.320 -0.000 0.000 0.253 571 K C -2.133 174.103 176.600 -0.607 0.000 0.932 571 K CA -0.591 55.437 56.287 -0.432 0.000 0.799 571 K CB 1.565 33.940 32.500 -0.209 0.000 1.154 571 K HN 0.532 nan 8.250 nan 0.000 0.425 572 Y N 2.426 122.689 120.300 -0.062 0.000 2.313 572 Y HA 0.225 4.775 4.550 -0.000 0.000 0.332 572 Y C 0.776 176.653 175.900 -0.038 0.000 1.071 572 Y CA -0.380 57.712 58.100 -0.014 0.000 1.169 572 Y CB 1.785 40.279 38.460 0.057 0.000 1.192 572 Y HN 0.678 nan 8.280 nan 0.000 0.487 573 K N 1.833 122.286 120.400 0.088 0.000 2.374 573 K HA 0.293 4.613 4.320 -0.000 0.000 0.202 573 K C -0.467 176.169 176.600 0.060 0.000 1.040 573 K CA -0.186 56.131 56.287 0.050 0.000 1.085 573 K CB 0.543 33.043 32.500 -0.000 0.000 0.873 573 K HN 0.683 nan 8.250 nan 0.000 0.539 574 K N 0.000 120.457 120.400 0.095 0.000 2.780 574 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 574 K CA 0.000 56.325 56.287 0.064 0.000 0.838 574 K CB 0.000 32.531 32.500 0.051 0.000 1.064 574 K HN 0.000 nan 8.250 nan 0.000 0.543