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 3c8y_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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 K N 1.094 121.491 120.400 -0.005 0.000 2.448 2 K HA 0.373 4.688 4.320 -0.008 0.000 0.278 2 K C -0.073 176.519 176.600 -0.013 0.000 1.009 2 K CA 0.369 56.641 56.287 -0.026 0.000 0.995 2 K CB 0.512 32.973 32.500 -0.066 0.000 0.917 2 K HN 0.493 nan 8.250 nan 0.000 0.481 3 T N 4.361 118.908 114.554 -0.013 0.000 2.758 3 T HA 0.449 4.794 4.350 -0.008 0.000 0.285 3 T C -0.093 174.605 174.700 -0.003 0.000 0.981 3 T CA -0.676 61.429 62.100 0.008 0.000 0.965 3 T CB 0.081 68.955 68.868 0.009 0.000 0.927 3 T HN 0.520 nan 8.240 nan 0.000 0.448 4 I N 0.549 121.133 120.570 0.024 0.000 2.828 4 I HA 0.724 4.890 4.170 -0.008 0.000 0.302 4 I C -1.446 174.756 176.117 0.142 0.000 1.101 4 I CA -1.397 59.913 61.300 0.017 0.000 1.031 4 I CB 1.790 39.723 38.000 -0.113 0.000 1.231 4 I HN 0.250 nan 8.210 nan 0.000 0.427 5 I N 5.774 126.415 120.570 0.118 0.000 2.389 5 I HA 0.512 4.678 4.170 -0.008 0.000 0.288 5 I C -0.366 175.860 176.117 0.182 0.000 0.999 5 I CA -0.857 60.535 61.300 0.154 0.000 1.129 5 I CB 1.176 39.220 38.000 0.073 0.000 1.288 5 I HN 0.558 nan 8.210 nan 0.000 0.444 6 I N 6.188 126.941 120.570 0.307 0.000 2.447 6 I HA 0.348 4.513 4.170 -0.008 0.000 0.287 6 I C -0.069 176.177 176.117 0.215 0.000 1.023 6 I CA -0.670 60.770 61.300 0.233 0.000 1.083 6 I CB 1.391 39.521 38.000 0.217 0.000 1.245 6 I HN 0.465 nan 8.210 nan 0.000 0.434 7 N N 4.711 123.486 118.700 0.124 0.000 2.710 7 N HA -0.210 4.526 4.740 -0.008 0.000 0.249 7 N C 0.960 176.519 175.510 0.082 0.000 1.059 7 N CA 1.426 54.532 53.050 0.093 0.000 0.720 7 N CB -1.013 37.531 38.487 0.095 0.000 0.983 7 N HN 1.207 nan 8.380 nan 0.000 0.544 8 G N -2.860 105.985 108.800 0.074 0.000 2.148 8 G HA2 -0.307 3.649 3.960 -0.008 0.000 0.254 8 G HA3 -0.307 3.649 3.960 -0.008 0.000 0.254 8 G C -0.029 174.882 174.900 0.019 0.000 0.981 8 G CA 0.403 45.527 45.100 0.041 0.000 0.670 8 G HN 0.516 nan 8.290 nan 0.000 0.528 9 V N 0.530 120.469 119.914 0.041 0.000 2.459 9 V HA 0.533 4.648 4.120 -0.008 0.000 0.295 9 V C 0.489 176.486 176.094 -0.162 0.000 1.029 9 V CA -0.658 61.585 62.300 -0.096 0.000 0.874 9 V CB 1.859 33.598 31.823 -0.141 0.000 0.985 9 V HN 0.420 nan 8.190 nan 0.000 0.438 10 Q N 2.960 122.596 119.800 -0.274 0.000 2.267 10 Q HA 0.541 4.876 4.340 -0.008 0.000 0.255 10 Q C -1.726 174.035 176.000 -0.399 0.000 0.923 10 Q CA -0.235 55.459 55.803 -0.181 0.000 0.925 10 Q CB 0.852 29.526 28.738 -0.105 0.000 1.195 10 Q HN 0.644 nan 8.270 nan 0.000 0.417 11 F N 2.383 122.373 119.950 0.067 0.000 2.520 11 F HA 0.391 4.914 4.527 -0.008 0.000 0.322 11 F C -0.230 175.603 175.800 0.054 0.000 1.103 11 F CA -0.843 57.227 58.000 0.117 0.000 0.926 11 F CB 1.811 40.973 39.000 0.270 0.000 1.154 11 F HN 0.495 nan 8.300 nan 0.000 0.453 12 N N 0.893 119.730 118.700 0.229 0.000 2.417 12 N HA 0.581 5.316 4.740 -0.008 0.000 0.274 12 N C -1.104 174.505 175.510 0.166 0.000 0.987 12 N CA -0.334 52.799 53.050 0.139 0.000 0.912 12 N CB 1.745 40.281 38.487 0.081 0.000 1.177 12 N HN 0.595 nan 8.380 nan 0.000 0.490 13 T N 0.337 114.953 114.554 0.104 0.000 2.982 13 T HA 0.207 4.553 4.350 -0.008 0.000 0.321 13 T C -0.713 174.017 174.700 0.050 0.000 1.229 13 T CA -0.645 61.524 62.100 0.116 0.000 1.044 13 T CB 1.023 69.991 68.868 0.167 0.000 1.184 13 T HN 0.287 nan 8.240 nan 0.000 0.477 14 D N 2.156 122.592 120.400 0.061 0.000 2.340 14 D HA 0.135 4.771 4.640 -0.008 0.000 0.220 14 D C 0.457 176.777 176.300 0.033 0.000 1.039 14 D CA 0.327 54.348 54.000 0.036 0.000 0.866 14 D CB 0.469 41.290 40.800 0.036 0.000 0.913 14 D HN 0.647 nan 8.370 nan 0.000 0.523 15 E N 0.940 121.174 120.200 0.058 0.000 2.398 15 E HA 0.077 4.422 4.350 -0.008 0.000 0.263 15 E C -0.317 176.293 176.600 0.017 0.000 1.046 15 E CA 0.086 56.522 56.400 0.060 0.000 0.908 15 E CB 0.667 30.448 29.700 0.134 0.000 0.963 15 E HN -0.121 nan 8.360 nan 0.000 0.431 16 D N 1.797 122.208 120.400 0.019 0.000 2.454 16 D HA 0.236 4.872 4.640 -0.008 0.000 0.225 16 D C -1.126 175.181 176.300 0.011 0.000 1.081 16 D CA 0.003 54.004 54.000 0.002 0.000 0.864 16 D CB 0.801 41.603 40.800 0.003 0.000 1.040 16 D HN 0.254 nan 8.370 nan 0.000 0.517 17 T N 0.919 115.473 114.554 0.001 0.000 2.739 17 T HA 0.480 4.825 4.350 -0.008 0.000 0.303 17 T C -0.614 174.082 174.700 -0.007 0.000 1.389 17 T CA -0.472 61.640 62.100 0.020 0.000 1.001 17 T CB 0.766 69.675 68.868 0.069 0.000 1.436 17 T HN 0.328 nan 8.240 nan 0.000 0.500 18 T N 0.487 115.035 114.554 -0.009 0.000 2.828 18 T HA 0.442 4.787 4.350 -0.008 0.000 0.290 18 T C 1.808 176.488 174.700 -0.032 0.000 1.019 18 T CA -0.499 61.571 62.100 -0.049 0.000 1.031 18 T CB 0.217 69.021 68.868 -0.108 0.000 1.001 18 T HN 0.504 nan 8.240 nan 0.000 0.531 19 I N 0.676 121.210 120.570 -0.060 0.000 2.226 19 I HA -0.093 4.073 4.170 -0.008 0.000 0.245 19 I C 2.388 178.496 176.117 -0.015 0.000 1.100 19 I CA 1.009 62.286 61.300 -0.038 0.000 1.374 19 I CB -0.479 37.487 38.000 -0.057 0.000 1.057 19 I HN 0.550 nan 8.210 nan 0.000 0.413 20 L N 1.353 122.528 121.223 -0.079 0.000 2.012 20 L HA -0.248 4.088 4.340 -0.008 0.000 0.210 20 L C 2.490 179.331 176.870 -0.048 0.000 1.073 20 L CA 2.009 56.794 54.840 -0.091 0.000 0.748 20 L CB -0.675 41.262 42.059 -0.204 0.000 0.891 20 L HN 0.139 nan 8.230 nan 0.000 0.431 21 K N -1.554 118.823 120.400 -0.038 0.000 2.097 21 K HA -0.237 4.078 4.320 -0.008 0.000 0.205 21 K C 2.199 178.809 176.600 0.016 0.000 1.050 21 K CA 1.677 57.965 56.287 0.002 0.000 0.938 21 K CB -0.465 32.050 32.500 0.025 0.000 0.718 21 K HN 0.328 nan 8.250 nan 0.000 0.442 22 F N 1.200 121.090 119.950 -0.100 0.000 2.146 22 F HA -0.061 4.461 4.527 -0.008 0.000 0.298 22 F C 2.006 177.704 175.800 -0.169 0.000 1.096 22 F CA 1.378 59.299 58.000 -0.131 0.000 1.275 22 F CB -0.362 38.545 39.000 -0.155 0.000 1.008 22 F HN 0.113 nan 8.300 nan 0.000 0.480 23 A N 1.113 123.929 122.820 -0.007 0.000 1.883 23 A HA -0.192 4.123 4.320 -0.008 0.000 0.217 23 A C 2.351 179.850 177.584 -0.142 0.000 1.186 23 A CA 1.661 53.640 52.037 -0.097 0.000 0.624 23 A CB -0.691 18.295 19.000 -0.025 0.000 0.822 23 A HN 0.380 nan 8.150 nan 0.000 0.444 24 R N -0.227 120.218 120.500 -0.092 0.000 2.096 24 R HA -0.120 4.216 4.340 -0.008 0.000 0.235 24 R C 1.366 177.593 176.300 -0.122 0.000 1.127 24 R CA 1.446 57.500 56.100 -0.075 0.000 0.968 24 R CB -0.750 29.532 30.300 -0.030 0.000 0.861 24 R HN 0.477 nan 8.270 nan 0.000 0.440 25 D N 0.673 120.960 120.400 -0.188 0.000 2.218 25 D HA -0.105 4.530 4.640 -0.008 0.000 0.204 25 D C 0.404 176.527 176.300 -0.294 0.000 0.976 25 D CA 1.158 55.016 54.000 -0.236 0.000 0.853 25 D CB -0.166 40.451 40.800 -0.305 0.000 0.939 25 D HN 0.252 nan 8.370 nan 0.000 0.481 26 N N 0.129 118.607 118.700 -0.371 0.000 2.351 26 N HA 0.086 4.821 4.740 -0.008 0.000 0.254 26 N C -0.782 174.648 175.510 -0.133 0.000 1.241 26 N CA -0.250 52.612 53.050 -0.313 0.000 0.883 26 N CB 0.406 38.499 38.487 -0.657 0.000 1.202 26 N HN -0.124 nan 8.380 nan 0.000 0.512 27 N N 0.612 119.254 118.700 -0.098 0.000 2.740 27 N HA -0.191 4.544 4.740 -0.008 0.000 0.248 27 N C -1.043 174.458 175.510 -0.015 0.000 1.062 27 N CA 0.864 53.892 53.050 -0.037 0.000 0.704 27 N CB -1.044 37.438 38.487 -0.009 0.000 0.968 27 N HN 0.430 nan 8.380 nan 0.000 0.547 28 I N 0.340 120.887 120.570 -0.039 0.000 2.378 28 I HA 0.127 4.292 4.170 -0.008 0.000 0.291 28 I C 0.422 176.535 176.117 -0.006 0.000 0.992 28 I CA -0.790 60.505 61.300 -0.009 0.000 1.154 28 I CB 1.589 39.578 38.000 -0.019 0.000 1.315 28 I HN -0.136 nan 8.210 nan 0.000 0.448 29 D N 7.995 128.400 120.400 0.010 0.000 2.346 29 D HA 0.345 4.980 4.640 -0.008 0.000 0.260 29 D C -0.705 175.611 176.300 0.027 0.000 1.252 29 D CA 0.387 54.396 54.000 0.014 0.000 0.895 29 D CB 0.428 41.234 40.800 0.009 0.000 1.097 29 D HN 0.264 nan 8.370 nan 0.000 0.489 30 I N 2.620 123.206 120.570 0.028 0.000 2.499 30 I HA 0.186 4.351 4.170 -0.008 0.000 0.288 30 I C 0.218 176.369 176.117 0.058 0.000 1.048 30 I CA -0.889 60.436 61.300 0.041 0.000 1.062 30 I CB 2.022 40.029 38.000 0.013 0.000 1.238 30 I HN 0.175 nan 8.210 nan 0.000 0.426 31 S N 3.840 119.599 115.700 0.098 0.000 2.603 31 S HA 0.785 5.250 4.470 -0.008 0.000 0.268 31 S C -0.036 174.609 174.600 0.075 0.000 1.317 31 S CA -0.555 57.714 58.200 0.115 0.000 1.012 31 S CB 1.662 64.991 63.200 0.214 0.000 0.926 31 S HN 0.765 nan 8.310 nan 0.000 0.539 32 A N 0.317 123.189 122.820 0.086 0.000 2.594 32 A HA 0.767 5.083 4.320 -0.008 0.000 0.295 32 A C -0.481 177.168 177.584 0.108 0.000 1.071 32 A CA -0.535 51.556 52.037 0.089 0.000 0.685 32 A CB 1.127 20.195 19.000 0.114 0.000 1.285 32 A HN 0.694 nan 8.150 nan 0.000 0.405 33 L N 0.925 122.215 121.223 0.111 0.000 2.769 33 L HA 0.184 4.519 4.340 -0.008 0.000 0.175 33 L C 2.135 179.073 176.870 0.113 0.000 1.099 33 L CA 1.705 56.609 54.840 0.108 0.000 0.876 33 L CB 0.062 42.180 42.059 0.098 0.000 1.498 33 L HN 1.142 nan 8.230 nan 0.000 0.499 34 C N -0.140 119.229 119.300 0.116 0.000 2.500 34 C HA 0.193 4.648 4.460 -0.008 0.000 0.273 34 C C 1.357 176.432 174.990 0.142 0.000 1.428 34 C CA -0.741 58.344 59.018 0.111 0.000 1.766 34 C CB -2.007 25.794 27.740 0.100 0.000 1.817 34 C HN 0.399 nan 8.230 nan 0.000 0.543 35 F N 2.430 122.396 119.950 0.027 0.000 2.466 35 F HA 0.624 5.146 4.527 -0.007 0.000 0.363 35 F C -0.341 175.471 175.800 0.020 0.000 1.109 35 F CA -0.680 57.333 58.000 0.022 0.000 1.161 35 F CB 0.186 39.197 39.000 0.018 0.000 1.117 35 F HN 0.242 nan 8.300 nan 0.000 0.539 36 L N 5.883 126.805 121.223 -0.501 0.000 2.582 36 L HA 0.353 4.689 4.340 -0.008 0.000 0.257 36 L C -0.392 176.209 176.870 -0.447 0.000 0.974 36 L CA -0.563 54.038 54.840 -0.399 0.000 0.851 36 L CB 1.891 43.858 42.059 -0.154 0.000 1.424 36 L HN 0.624 nan 8.230 nan 0.000 0.412 37 N N 3.589 122.082 118.700 -0.345 0.000 2.725 37 N HA -0.268 4.467 4.740 -0.008 0.000 0.249 37 N C 0.166 175.490 175.510 -0.311 0.000 1.103 37 N CA 1.322 54.214 53.050 -0.263 0.000 0.707 37 N CB -1.133 37.239 38.487 -0.192 0.000 1.043 37 N HN 0.897 nan 8.380 nan 0.000 0.553 38 N N -1.852 116.544 118.700 -0.505 0.000 2.747 38 N HA -0.241 4.494 4.740 -0.008 0.000 0.249 38 N C -0.514 174.860 175.510 -0.227 0.000 1.107 38 N CA 1.189 54.027 53.050 -0.354 0.000 0.707 38 N CB -1.243 37.191 38.487 -0.089 0.000 1.054 38 N HN 0.626 nan 8.380 nan 0.000 0.555 39 C N -0.151 118.884 119.300 -0.442 0.000 3.336 39 C HA 0.741 5.196 4.460 -0.008 0.000 0.352 39 C C -0.475 174.530 174.990 0.024 0.000 1.567 39 C CA -0.072 58.896 59.018 -0.083 0.000 1.328 39 C CB 1.524 29.232 27.740 -0.053 0.000 1.922 39 C HN 0.712 nan 8.230 nan 0.000 0.439 40 N N 0.523 119.353 118.700 0.217 0.000 2.890 40 N HA 0.364 5.099 4.740 -0.008 0.000 0.317 40 N C -1.168 174.419 175.510 0.129 0.000 1.355 40 N CA -0.524 52.663 53.050 0.228 0.000 0.803 40 N CB 0.418 39.070 38.487 0.275 0.000 1.465 40 N HN 0.574 nan 8.380 nan 0.000 0.591 41 N N -0.549 118.220 118.700 0.115 0.000 3.324 41 N HA 0.164 4.900 4.740 -0.008 0.000 0.302 41 N C -0.376 175.168 175.510 0.057 0.000 1.360 41 N CA -0.226 52.885 53.050 0.102 0.000 1.190 41 N CB -0.344 38.217 38.487 0.122 0.000 1.462 41 N HN 0.446 nan 8.380 nan 0.000 0.532 42 D N 0.298 120.735 120.400 0.063 0.000 4.399 42 D HA -0.262 4.373 4.640 -0.008 0.000 0.192 42 D C 0.118 176.415 176.300 -0.005 0.000 1.389 42 D CA 1.491 55.513 54.000 0.035 0.000 0.883 42 D CB 0.080 40.907 40.800 0.046 0.000 0.872 42 D HN 0.533 nan 8.370 nan 0.000 0.589 43 I N 0.809 121.353 120.570 -0.042 0.000 2.377 43 I HA 0.085 4.250 4.170 -0.008 0.000 0.293 43 I C -0.033 176.023 176.117 -0.100 0.000 0.987 43 I CA -0.461 60.786 61.300 -0.089 0.000 1.185 43 I CB 1.327 39.239 38.000 -0.146 0.000 1.341 43 I HN -0.003 nan 8.210 nan 0.000 0.455 44 N N 4.094 122.749 118.700 -0.074 0.000 2.771 44 N HA -0.150 4.585 4.740 -0.008 0.000 0.249 44 N C -0.489 175.007 175.510 -0.022 0.000 1.069 44 N CA 0.467 53.481 53.050 -0.060 0.000 0.688 44 N CB -1.005 37.430 38.487 -0.087 0.000 0.928 44 N HN 0.655 nan 8.380 nan 0.000 0.551 45 K N 0.335 120.730 120.400 -0.009 0.000 2.448 45 K HA 0.086 4.402 4.320 -0.008 0.000 0.278 45 K C 1.842 178.446 176.600 0.006 0.000 1.009 45 K CA 0.299 56.594 56.287 0.014 0.000 0.995 45 K CB 0.535 33.042 32.500 0.012 0.000 0.917 45 K HN 0.560 nan 8.250 nan 0.000 0.481 46 C N 1.446 120.758 119.300 0.020 0.000 2.440 46 C HA -0.023 4.433 4.460 -0.008 0.000 0.278 46 C C 0.621 175.605 174.990 -0.010 0.000 1.295 46 C CA 0.195 59.220 59.018 0.011 0.000 1.738 46 C CB -0.775 26.982 27.740 0.028 0.000 1.987 46 C HN 1.040 nan 8.230 nan 0.000 0.492 47 E N -0.250 119.944 120.200 -0.010 0.000 3.286 47 E HA -0.197 4.149 4.350 -0.008 0.000 0.292 47 E C 0.607 177.176 176.600 -0.051 0.000 0.928 47 E CA 0.575 56.957 56.400 -0.030 0.000 0.982 47 E CB -1.048 28.630 29.700 -0.036 0.000 1.500 47 E HN 0.625 nan 8.360 nan 0.000 0.441 48 I N 0.069 120.613 120.570 -0.043 0.000 2.676 48 I HA -0.134 4.031 4.170 -0.008 0.000 0.259 48 I C 2.409 178.493 176.117 -0.055 0.000 1.194 48 I CA 1.270 62.524 61.300 -0.077 0.000 1.473 48 I CB -1.112 36.866 38.000 -0.037 0.000 1.096 48 I HN 0.511 nan 8.210 nan 0.000 0.443 49 C N -0.752 118.530 119.300 -0.029 0.000 2.480 49 C HA 0.273 4.729 4.460 -0.008 0.000 0.317 49 C C 1.161 176.130 174.990 -0.035 0.000 1.300 49 C CA -0.732 58.270 59.018 -0.027 0.000 1.706 49 C CB -2.381 25.331 27.740 -0.048 0.000 1.840 49 C HN 0.253 nan 8.230 nan 0.000 0.596 50 T N 2.690 117.220 114.554 -0.041 0.000 2.934 50 T HA 0.381 4.726 4.350 -0.008 0.000 0.306 50 T C 0.349 175.038 174.700 -0.018 0.000 1.042 50 T CA 0.989 63.067 62.100 -0.035 0.000 1.145 50 T CB 0.554 69.395 68.868 -0.045 0.000 0.982 50 T HN 0.944 nan 8.240 nan 0.000 0.544 51 V N 0.976 120.880 119.914 -0.017 0.000 3.160 51 V HA 0.759 4.874 4.120 -0.008 0.000 0.310 51 V C -0.747 175.342 176.094 -0.008 0.000 1.181 51 V CA -1.305 60.992 62.300 -0.006 0.000 1.047 51 V CB 2.254 34.073 31.823 -0.007 0.000 1.068 51 V HN 0.801 nan 8.190 nan 0.000 0.441 52 E N 0.718 120.917 120.200 -0.001 0.000 2.151 52 E HA 0.653 4.998 4.350 -0.008 0.000 0.275 52 E C -1.556 175.041 176.600 -0.004 0.000 0.936 52 E CA -0.716 55.682 56.400 -0.003 0.000 0.777 52 E CB 2.038 31.739 29.700 0.003 0.000 1.108 52 E HN 0.707 nan 8.360 nan 0.000 0.401 53 V N 5.173 125.081 119.914 -0.010 0.000 2.347 53 V HA 0.153 4.268 4.120 -0.008 0.000 0.280 53 V C -0.175 175.914 176.094 -0.008 0.000 1.021 53 V CA -0.669 61.624 62.300 -0.012 0.000 0.847 53 V CB 1.223 33.033 31.823 -0.020 0.000 0.990 53 V HN 0.772 nan 8.190 nan 0.000 0.444 54 E N 3.359 123.556 120.200 -0.005 0.000 2.414 54 E HA 0.357 4.702 4.350 -0.008 0.000 0.263 54 E C 1.248 177.844 176.600 -0.007 0.000 1.000 54 E CA 0.763 57.161 56.400 -0.003 0.000 0.914 54 E CB 0.594 30.294 29.700 0.001 0.000 0.948 54 E HN 1.030 nan 8.360 nan 0.000 0.444 55 G N 2.640 111.437 108.800 -0.006 0.000 2.176 55 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.253 55 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.253 55 G C 0.852 175.746 174.900 -0.010 0.000 0.979 55 G CA 0.589 45.684 45.100 -0.008 0.000 0.641 55 G HN 0.576 nan 8.290 nan 0.000 0.530 56 T N -1.406 113.142 114.554 -0.011 0.000 3.313 56 T HA 0.561 4.906 4.350 -0.008 0.000 0.266 56 T C 1.388 176.081 174.700 -0.012 0.000 0.987 56 T CA 1.884 63.977 62.100 -0.013 0.000 1.086 56 T CB 0.769 69.627 68.868 -0.016 0.000 1.159 56 T HN 2.136 nan 8.240 nan 0.000 0.450 57 G N 1.167 109.960 108.800 -0.011 0.000 2.342 57 G HA2 0.012 3.967 3.960 -0.008 0.000 0.220 57 G HA3 0.012 3.967 3.960 -0.008 0.000 0.220 57 G C -1.548 173.345 174.900 -0.013 0.000 1.243 57 G CA -0.962 44.131 45.100 -0.011 0.000 1.083 57 G HN 0.415 nan 8.290 nan 0.000 0.500 58 L N 0.848 122.063 121.223 -0.014 0.000 2.410 58 L HA 0.543 4.879 4.340 -0.008 0.000 0.273 58 L C 1.009 177.867 176.870 -0.021 0.000 1.152 58 L CA -0.497 54.333 54.840 -0.017 0.000 0.855 58 L CB 0.781 42.829 42.059 -0.018 0.000 1.129 58 L HN 1.004 nan 8.230 nan 0.000 0.463 59 V N -0.446 119.454 119.914 -0.024 0.000 3.040 59 V HA 0.640 4.756 4.120 -0.008 0.000 0.312 59 V C 0.034 176.106 176.094 -0.035 0.000 1.115 59 V CA -0.752 61.530 62.300 -0.029 0.000 0.998 59 V CB 1.958 33.762 31.823 -0.031 0.000 1.042 59 V HN 0.748 nan 8.190 nan 0.000 0.433 60 T N 0.682 115.212 114.554 -0.040 0.000 2.729 60 T HA 0.616 4.961 4.350 -0.008 0.000 0.296 60 T C 1.154 175.810 174.700 -0.074 0.000 0.928 60 T CA 0.174 62.244 62.100 -0.051 0.000 1.045 60 T CB 1.067 69.910 68.868 -0.042 0.000 0.902 60 T HN 1.553 nan 8.240 nan 0.000 0.500 61 A N 2.445 125.215 122.820 -0.083 0.000 2.019 61 A HA -0.060 4.255 4.320 -0.008 0.000 0.219 61 A C 2.399 179.874 177.584 -0.181 0.000 1.164 61 A CA 1.232 53.207 52.037 -0.103 0.000 0.644 61 A CB -1.284 17.668 19.000 -0.080 0.000 0.805 61 A HN 1.198 nan 8.150 nan 0.000 0.449 62 C N -0.840 118.309 119.300 -0.251 0.000 2.472 62 C HA 0.099 4.555 4.460 -0.008 0.000 0.278 62 C C 1.093 175.811 174.990 -0.452 0.000 1.447 62 C CA 0.834 59.531 59.018 -0.535 0.000 1.773 62 C CB -0.741 26.604 27.740 -0.658 0.000 1.793 62 C HN 0.706 nan 8.230 nan 0.000 0.544 63 D N -1.359 118.919 120.400 -0.203 0.000 2.651 63 D HA 0.113 4.748 4.640 -0.008 0.000 0.280 63 D C -0.369 175.891 176.300 -0.066 0.000 1.496 63 D CA -0.110 53.828 54.000 -0.103 0.000 0.792 63 D CB -0.844 39.936 40.800 -0.033 0.000 1.144 63 D HN 0.292 nan 8.370 nan 0.000 0.470 64 T N 1.488 115.993 114.554 -0.082 0.000 2.756 64 T HA 0.429 4.774 4.350 -0.008 0.000 0.290 64 T C 0.373 175.035 174.700 -0.063 0.000 0.985 64 T CA -0.530 61.533 62.100 -0.061 0.000 0.955 64 T CB 1.277 70.109 68.868 -0.059 0.000 0.930 64 T HN 0.079 nan 8.240 nan 0.000 0.451 65 L N 4.430 125.623 121.223 -0.051 0.000 2.397 65 L HA 0.470 4.806 4.340 -0.008 0.000 0.271 65 L C 1.051 177.879 176.870 -0.071 0.000 1.148 65 L CA -0.857 53.952 54.840 -0.053 0.000 0.825 65 L CB 0.428 42.464 42.059 -0.038 0.000 1.117 65 L HN 0.625 nan 8.230 nan 0.000 0.456 66 I N -0.351 120.161 120.570 -0.097 0.000 2.836 66 I HA 0.291 4.456 4.170 -0.008 0.000 0.285 66 I C -0.314 175.737 176.117 -0.111 0.000 1.174 66 I CA -0.135 61.080 61.300 -0.141 0.000 1.405 66 I CB 0.655 38.499 38.000 -0.260 0.000 1.385 66 I HN 0.638 nan 8.210 nan 0.000 0.594 67 E N 2.175 122.311 120.200 -0.107 0.000 2.366 67 E HA 0.189 4.534 4.350 -0.008 0.000 0.278 67 E C -1.550 175.006 176.600 -0.073 0.000 0.923 67 E CA -0.856 55.498 56.400 -0.077 0.000 0.761 67 E CB 1.751 31.418 29.700 -0.055 0.000 1.231 67 E HN 0.735 nan 8.360 nan 0.000 0.443 68 D N 0.553 120.919 120.400 -0.057 0.000 2.586 68 D HA 0.086 4.721 4.640 -0.008 0.000 0.234 68 D C 0.995 177.274 176.300 -0.035 0.000 1.132 68 D CA 2.480 56.454 54.000 -0.043 0.000 0.860 68 D CB 0.372 41.154 40.800 -0.030 0.000 1.159 68 D HN 0.643 nan 8.370 nan 0.000 0.490 69 G N 3.153 111.936 108.800 -0.029 0.000 2.213 69 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.236 69 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.236 69 G C 0.625 175.512 174.900 -0.021 0.000 0.991 69 G CA 0.169 45.257 45.100 -0.020 0.000 0.629 69 G HN 0.617 nan 8.290 nan 0.000 0.517 70 M N 1.188 120.768 119.600 -0.033 0.000 2.252 70 M HA 0.467 4.942 4.480 -0.008 0.000 0.348 70 M C 0.136 176.427 176.300 -0.015 0.000 1.334 70 M CA 0.785 56.065 55.300 -0.033 0.000 1.071 70 M CB 0.175 32.738 32.600 -0.061 0.000 1.763 70 M HN 0.195 nan 8.290 nan 0.000 0.452 71 I N 6.499 127.066 120.570 -0.006 0.000 2.411 71 I HA 0.378 4.543 4.170 -0.008 0.000 0.284 71 I C -0.937 175.185 176.117 0.009 0.000 1.012 71 I CA -0.393 60.913 61.300 0.011 0.000 1.119 71 I CB 1.102 39.109 38.000 0.012 0.000 1.261 71 I HN 0.587 nan 8.210 nan 0.000 0.448 72 I N 6.004 126.587 120.570 0.020 0.000 2.474 72 I HA 0.353 4.518 4.170 -0.008 0.000 0.294 72 I C -0.560 175.577 176.117 0.034 0.000 1.005 72 I CA -0.412 60.898 61.300 0.016 0.000 1.113 72 I CB 1.831 39.835 38.000 0.006 0.000 1.289 72 I HN 0.540 nan 8.210 nan 0.000 0.436 73 N N 2.389 121.105 118.700 0.026 0.000 2.399 73 N HA 0.307 5.042 4.740 -0.008 0.000 0.280 73 N C 0.301 175.829 175.510 0.030 0.000 1.008 73 N CA -0.539 52.530 53.050 0.032 0.000 0.894 73 N CB 1.716 40.219 38.487 0.027 0.000 1.273 73 N HN 0.677 nan 8.380 nan 0.000 0.486 74 T N -2.046 112.530 114.554 0.038 0.000 3.086 74 T HA 0.110 4.455 4.350 -0.008 0.000 0.250 74 T C 0.554 175.285 174.700 0.051 0.000 1.074 74 T CA 0.260 62.384 62.100 0.040 0.000 0.988 74 T CB -0.244 68.648 68.868 0.041 0.000 0.988 74 T HN 0.573 nan 8.240 nan 0.000 0.530 75 N N 1.091 119.819 118.700 0.046 0.000 2.390 75 N HA 0.136 4.872 4.740 -0.008 0.000 0.259 75 N C -0.052 175.483 175.510 0.042 0.000 1.395 75 N CA -0.116 52.965 53.050 0.051 0.000 0.852 75 N CB 0.854 39.365 38.487 0.039 0.000 1.371 75 N HN 0.418 nan 8.380 nan 0.000 0.491 76 S N -0.622 115.100 115.700 0.037 0.000 2.614 76 S HA 0.131 4.596 4.470 -0.008 0.000 0.265 76 S C 0.965 175.584 174.600 0.032 0.000 1.303 76 S CA -0.317 57.900 58.200 0.029 0.000 1.000 76 S CB 1.117 64.329 63.200 0.021 0.000 0.935 76 S HN 0.100 nan 8.310 nan 0.000 0.551 77 D N 1.471 121.886 120.400 0.024 0.000 2.117 77 D HA -0.118 4.517 4.640 -0.008 0.000 0.197 77 D C 2.185 178.498 176.300 0.022 0.000 0.987 77 D CA 1.671 55.686 54.000 0.025 0.000 0.829 77 D CB -0.623 40.187 40.800 0.017 0.000 0.961 77 D HN 0.715 nan 8.370 nan 0.000 0.460 78 A N 1.139 123.968 122.820 0.015 0.000 1.933 78 A HA -0.109 4.207 4.320 -0.008 0.000 0.218 78 A C 2.608 180.195 177.584 0.005 0.000 1.175 78 A CA 0.959 53.001 52.037 0.007 0.000 0.628 78 A CB -0.735 18.267 19.000 0.003 0.000 0.814 78 A HN 0.116 nan 8.150 nan 0.000 0.444 79 V N 0.724 120.646 119.914 0.013 0.000 2.261 79 V HA -0.317 3.798 4.120 -0.008 0.000 0.246 79 V C 2.188 178.290 176.094 0.015 0.000 1.047 79 V CA 2.420 64.727 62.300 0.012 0.000 1.015 79 V CB -1.109 30.730 31.823 0.026 0.000 0.642 79 V HN 0.674 nan 8.190 nan 0.000 0.446 80 N N -0.440 118.293 118.700 0.055 0.000 2.166 80 N HA -0.168 4.567 4.740 -0.008 0.000 0.186 80 N C 1.785 177.323 175.510 0.046 0.000 1.019 80 N CA 1.046 54.160 53.050 0.106 0.000 0.856 80 N CB -0.064 38.512 38.487 0.149 0.000 0.993 80 N HN 0.420 nan 8.380 nan 0.000 0.426 81 E N 1.136 121.349 120.200 0.022 0.000 2.152 81 E HA -0.132 4.213 4.350 -0.008 0.000 0.192 81 E C 1.696 178.277 176.600 -0.032 0.000 0.983 81 E CA 0.725 57.126 56.400 0.001 0.000 0.818 81 E CB -0.058 29.645 29.700 0.005 0.000 0.758 81 E HN 0.360 nan 8.360 nan 0.000 0.467 82 K N 0.770 121.146 120.400 -0.040 0.000 2.026 82 K HA -0.087 4.228 4.320 -0.008 0.000 0.208 82 K C 2.206 178.741 176.600 -0.108 0.000 1.048 82 K CA 1.024 57.275 56.287 -0.059 0.000 0.929 82 K CB -0.126 32.345 32.500 -0.049 0.000 0.713 82 K HN 0.029 nan 8.250 nan 0.000 0.439 83 I N 1.099 121.568 120.570 -0.169 0.000 2.226 83 I HA -0.282 3.884 4.170 -0.008 0.000 0.245 83 I C 2.595 178.502 176.117 -0.349 0.000 1.100 83 I CA 1.250 62.352 61.300 -0.331 0.000 1.374 83 I CB -0.284 37.364 38.000 -0.588 0.000 1.057 83 I HN 0.231 nan 8.210 nan 0.000 0.413 84 K N 0.595 120.840 120.400 -0.258 0.000 2.103 84 K HA -0.222 4.094 4.320 -0.008 0.000 0.207 84 K C 2.369 178.914 176.600 -0.093 0.000 1.048 84 K CA 1.758 57.966 56.287 -0.132 0.000 0.930 84 K CB -0.094 32.404 32.500 -0.003 0.000 0.716 84 K HN 0.156 nan 8.250 nan 0.000 0.444 85 S N 0.323 115.976 115.700 -0.079 0.000 2.368 85 S HA -0.105 4.361 4.470 -0.008 0.000 0.225 85 S C 1.937 176.505 174.600 -0.054 0.000 1.030 85 S CA 0.867 59.035 58.200 -0.053 0.000 0.999 85 S CB -0.128 63.046 63.200 -0.044 0.000 0.844 85 S HN 0.307 nan 8.310 nan 0.000 0.459 86 R N 0.825 121.281 120.500 -0.074 0.000 2.081 86 R HA 0.055 4.390 4.340 -0.008 0.000 0.235 86 R C 2.264 178.548 176.300 -0.026 0.000 1.131 86 R CA 1.326 57.394 56.100 -0.054 0.000 0.960 86 R CB -1.175 29.086 30.300 -0.066 0.000 0.856 86 R HN 0.531 nan 8.270 nan 0.000 0.436 87 I N 0.519 121.059 120.570 -0.051 0.000 2.252 87 I HA -0.238 3.927 4.170 -0.008 0.000 0.245 87 I C 2.644 178.772 176.117 0.018 0.000 1.102 87 I CA 1.280 62.581 61.300 0.003 0.000 1.385 87 I CB -0.399 37.536 38.000 -0.108 0.000 1.064 87 I HN 0.127 nan 8.210 nan 0.000 0.414 88 S N 0.552 116.235 115.700 -0.028 0.000 2.370 88 S HA -0.276 4.190 4.470 -0.008 0.000 0.226 88 S C 2.050 176.653 174.600 0.006 0.000 1.033 88 S CA 1.713 59.900 58.200 -0.021 0.000 1.011 88 S CB -0.223 62.961 63.200 -0.027 0.000 0.852 88 S HN 0.467 nan 8.310 nan 0.000 0.457 89 Q N 0.136 119.937 119.800 0.000 0.000 2.124 89 Q HA -0.000 4.335 4.340 -0.008 0.000 0.202 89 Q C 2.290 178.288 176.000 -0.003 0.000 0.977 89 Q CA 1.503 57.302 55.803 -0.006 0.000 0.850 89 Q CB -0.280 28.448 28.738 -0.017 0.000 0.901 89 Q HN 0.538 nan 8.270 nan 0.000 0.429 90 L N -0.144 121.097 121.223 0.030 0.000 2.093 90 L HA -0.166 4.169 4.340 -0.008 0.000 0.208 90 L C 2.062 178.975 176.870 0.071 0.000 1.085 90 L CA 0.291 55.135 54.840 0.007 0.000 0.755 90 L CB -0.252 41.810 42.059 0.006 0.000 0.904 90 L HN 0.254 nan 8.230 nan 0.000 0.435 91 L N -0.107 121.218 121.223 0.170 0.000 2.131 91 L HA -0.203 4.132 4.340 -0.008 0.000 0.210 91 L C 1.917 178.860 176.870 0.122 0.000 1.092 91 L CA 1.671 56.614 54.840 0.171 0.000 0.759 91 L CB -0.953 41.121 42.059 0.025 0.000 0.903 91 L HN 0.239 nan 8.230 nan 0.000 0.435 92 D N -0.560 119.867 120.400 0.045 0.000 2.350 92 D HA -0.092 4.544 4.640 -0.008 0.000 0.216 92 D C 1.737 177.949 176.300 -0.147 0.000 0.968 92 D CA 1.071 55.078 54.000 0.011 0.000 0.894 92 D CB 0.181 40.976 40.800 -0.009 0.000 0.909 92 D HN 0.578 nan 8.370 nan 0.000 0.520 93 I N -3.278 117.155 120.570 -0.229 0.000 4.050 93 I HA 0.299 4.464 4.170 -0.008 0.000 0.327 93 I C -0.096 175.765 176.117 -0.425 0.000 1.473 93 I CA -0.565 60.365 61.300 -0.618 0.000 1.124 93 I CB 0.204 37.979 38.000 -0.375 0.000 1.129 93 I HN -0.272 nan 8.210 nan 0.000 0.428 94 H N 1.918 120.943 119.070 -0.076 0.000 2.547 94 H HA 0.375 4.926 4.556 -0.008 0.000 0.342 94 H C -0.672 174.897 175.328 0.401 0.000 1.048 94 H CA -0.530 55.610 56.048 0.154 0.000 1.204 94 H CB 1.650 31.461 29.762 0.083 0.000 1.493 94 H HN 0.264 nan 8.280 nan 0.000 0.511 95 E N 5.906 126.138 120.200 0.053 0.000 1.932 95 E HA 0.009 4.355 4.350 -0.008 0.000 0.275 95 E C -0.958 175.698 176.600 0.092 0.000 1.159 95 E CA -0.425 55.999 56.400 0.041 0.000 0.905 95 E CB 0.033 29.641 29.700 -0.153 0.000 1.059 95 E HN 0.412 nan 8.360 nan 0.000 0.400 96 F N 5.439 125.476 119.950 0.146 0.000 2.567 96 F HA 0.242 4.764 4.527 -0.008 0.000 0.352 96 F C -0.522 175.345 175.800 0.112 0.000 1.229 96 F CA -0.455 57.689 58.000 0.240 0.000 1.228 96 F CB 0.033 39.201 39.000 0.281 0.000 1.568 96 F HN 0.268 nan 8.300 nan 0.000 0.634 97 K N 4.226 124.549 120.400 -0.130 0.000 2.827 97 K HA 0.207 4.522 4.320 -0.008 0.000 0.186 97 K C 0.329 176.826 176.600 -0.172 0.000 1.093 97 K CA -0.265 55.919 56.287 -0.171 0.000 0.993 97 K CB 0.175 32.623 32.500 -0.087 0.000 1.199 97 K HN 0.488 nan 8.250 nan 0.000 0.598 98 C N 0.047 119.182 119.300 -0.276 0.000 2.448 98 C HA -0.051 4.404 4.460 -0.008 0.000 0.280 98 C C 2.519 177.445 174.990 -0.108 0.000 1.398 98 C CA 0.825 59.738 59.018 -0.175 0.000 1.774 98 C CB -0.863 26.744 27.740 -0.222 0.000 1.888 98 C HN 0.999 nan 8.230 nan 0.000 0.519 99 G N 2.472 111.208 108.800 -0.108 0.000 2.586 99 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.218 99 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.218 99 G C -0.071 174.799 174.900 -0.050 0.000 1.216 99 G CA 1.474 46.532 45.100 -0.071 0.000 0.786 99 G HN 0.561 nan 8.290 nan 0.000 0.583 100 P HA 0.251 nan 4.420 nan 0.000 0.261 100 P C 0.002 177.287 177.300 -0.026 0.000 1.352 100 P CA -0.420 62.661 63.100 -0.031 0.000 0.891 100 P CB -0.121 31.561 31.700 -0.030 0.000 1.383 101 C N 2.242 121.524 119.300 -0.030 0.000 2.536 101 C HA 0.201 4.656 4.460 -0.008 0.000 0.396 101 C C 2.191 177.175 174.990 -0.010 0.000 1.279 101 C CA -0.439 58.569 59.018 -0.016 0.000 2.148 101 C CB -0.669 27.066 27.740 -0.009 0.000 2.584 101 C HN 0.420 nan 8.230 nan 0.000 0.579 102 N N 3.043 121.742 118.700 -0.001 0.000 2.571 102 N HA -0.022 4.713 4.740 -0.008 0.000 0.189 102 N C 0.794 176.301 175.510 -0.005 0.000 1.154 102 N CA 0.235 53.286 53.050 0.001 0.000 0.907 102 N CB 0.067 38.562 38.487 0.014 0.000 0.977 102 N HN 0.590 nan 8.380 nan 0.000 0.449 103 R N 0.697 121.192 120.500 -0.008 0.000 2.509 103 R HA 0.148 4.484 4.340 -0.008 0.000 0.300 103 R C 1.522 177.815 176.300 -0.012 0.000 0.985 103 R CA -0.261 55.824 56.100 -0.025 0.000 1.092 103 R CB -0.290 29.983 30.300 -0.044 0.000 1.237 103 R HN 0.352 nan 8.270 nan 0.000 0.546 104 R N 1.726 122.219 120.500 -0.012 0.000 2.140 104 R HA -0.193 4.142 4.340 -0.008 0.000 0.250 104 R C 0.744 177.031 176.300 -0.021 0.000 1.150 104 R CA 2.010 58.099 56.100 -0.017 0.000 0.966 104 R CB 0.166 30.448 30.300 -0.032 0.000 0.869 104 R HN 0.260 nan 8.270 nan 0.000 0.445 105 E N -0.960 119.220 120.200 -0.033 0.000 2.474 105 E HA -0.032 4.313 4.350 -0.008 0.000 0.194 105 E C -0.042 176.539 176.600 -0.032 0.000 1.041 105 E CA 0.697 57.073 56.400 -0.041 0.000 0.874 105 E CB 0.214 29.872 29.700 -0.070 0.000 0.914 105 E HN 0.680 nan 8.360 nan 0.000 0.498 106 N N -0.487 118.199 118.700 -0.023 0.000 2.577 106 N HA 0.090 4.825 4.740 -0.008 0.000 0.285 106 N C -0.924 174.579 175.510 -0.013 0.000 1.658 106 N CA -0.465 52.577 53.050 -0.013 0.000 0.865 106 N CB 0.143 38.625 38.487 -0.008 0.000 1.419 106 N HN -0.110 nan 8.380 nan 0.000 0.495 107 C N 1.221 120.526 119.300 0.007 0.000 2.347 107 C HA 0.266 4.721 4.460 -0.008 0.000 0.353 107 C C 1.654 176.680 174.990 0.061 0.000 1.273 107 C CA -0.067 58.971 59.018 0.033 0.000 1.861 107 C CB 0.308 28.096 27.740 0.081 0.000 2.420 107 C HN 0.587 nan 8.230 nan 0.000 0.542 108 E N 2.626 122.869 120.200 0.070 0.000 2.152 108 E HA -0.126 4.220 4.350 -0.008 0.000 0.192 108 E C 1.163 177.848 176.600 0.141 0.000 0.983 108 E CA 1.103 57.558 56.400 0.092 0.000 0.818 108 E CB -0.002 29.750 29.700 0.088 0.000 0.758 108 E HN 0.885 nan 8.360 nan 0.000 0.467 109 F N 1.234 121.180 119.950 -0.007 0.000 2.128 109 F HA -0.095 4.428 4.527 -0.007 0.000 0.295 109 F C 2.016 177.823 175.800 0.012 0.000 1.100 109 F CA 0.620 58.598 58.000 -0.036 0.000 1.260 109 F CB -0.264 38.656 39.000 -0.133 0.000 1.009 109 F HN -0.019 nan 8.300 nan 0.000 0.476 110 L N 1.235 122.494 121.223 0.060 0.000 2.043 110 L HA -0.226 4.109 4.340 -0.008 0.000 0.212 110 L C 2.416 179.267 176.870 -0.030 0.000 1.075 110 L CA 2.107 56.973 54.840 0.043 0.000 0.752 110 L CB -1.128 41.009 42.059 0.131 0.000 0.891 110 L HN 0.223 nan 8.230 nan 0.000 0.432 111 K N -0.776 119.621 120.400 -0.004 0.000 2.103 111 K HA -0.186 4.129 4.320 -0.008 0.000 0.207 111 K C 2.100 178.683 176.600 -0.029 0.000 1.048 111 K CA 1.820 58.102 56.287 -0.008 0.000 0.930 111 K CB -0.207 32.303 32.500 0.018 0.000 0.716 111 K HN 0.441 nan 8.250 nan 0.000 0.444 112 L N 0.280 121.475 121.223 -0.047 0.000 2.072 112 L HA -0.152 4.183 4.340 -0.008 0.000 0.205 112 L C 2.340 179.174 176.870 -0.059 0.000 1.079 112 L CA 0.584 55.426 54.840 0.003 0.000 0.752 112 L CB -0.266 41.792 42.059 -0.001 0.000 0.906 112 L HN 0.001 nan 8.230 nan 0.000 0.436 113 V N 0.268 119.992 119.914 -0.316 0.000 2.287 113 V HA -0.313 3.802 4.120 -0.008 0.000 0.248 113 V C 2.307 178.324 176.094 -0.129 0.000 1.053 113 V CA 1.955 64.058 62.300 -0.328 0.000 1.027 113 V CB -0.332 31.151 31.823 -0.566 0.000 0.646 113 V HN 0.317 nan 8.190 nan 0.000 0.447 114 I N -0.238 120.284 120.570 -0.081 0.000 2.226 114 I HA -0.268 3.897 4.170 -0.008 0.000 0.245 114 I C 2.562 178.632 176.117 -0.079 0.000 1.100 114 I CA 1.872 63.144 61.300 -0.046 0.000 1.374 114 I CB -0.399 37.588 38.000 -0.023 0.000 1.057 114 I HN 0.264 nan 8.210 nan 0.000 0.413 115 K N 0.576 120.909 120.400 -0.110 0.000 2.057 115 K HA -0.200 4.115 4.320 -0.008 0.000 0.207 115 K C 1.593 177.949 176.600 -0.407 0.000 1.049 115 K CA 1.806 57.934 56.287 -0.265 0.000 0.931 115 K CB -0.084 32.233 32.500 -0.305 0.000 0.714 115 K HN 0.270 nan 8.250 nan 0.000 0.440 116 Y N 0.509 120.765 120.300 -0.073 0.000 2.458 116 Y HA 0.201 4.746 4.550 -0.008 0.000 0.256 116 Y C -0.199 175.660 175.900 -0.068 0.000 1.159 116 Y CA -0.344 57.717 58.100 -0.066 0.000 1.261 116 Y CB 0.818 39.234 38.460 -0.073 0.000 1.119 116 Y HN -0.108 nan 8.280 nan 0.000 0.524 117 K N -0.130 120.278 120.400 0.014 0.000 3.156 117 K HA -0.200 4.115 4.320 -0.008 0.000 0.266 117 K C 0.060 176.653 176.600 -0.012 0.000 0.966 117 K CA 0.776 57.057 56.287 -0.010 0.000 0.719 117 K CB -1.901 30.593 32.500 -0.009 0.000 1.333 117 K HN 0.353 nan 8.250 nan 0.000 0.468 118 A N 0.741 123.539 122.820 -0.038 0.000 2.386 118 A HA 0.565 4.880 4.320 -0.008 0.000 0.248 118 A C 0.364 177.879 177.584 -0.115 0.000 1.082 118 A CA -0.035 51.957 52.037 -0.074 0.000 0.789 118 A CB 0.521 19.448 19.000 -0.122 0.000 1.025 118 A HN 0.385 nan 8.150 nan 0.000 0.490 119 R N 0.748 121.198 120.500 -0.083 0.000 2.564 119 R HA 0.535 4.871 4.340 -0.008 0.000 0.284 119 R C -0.326 175.947 176.300 -0.045 0.000 1.031 119 R CA -0.350 55.709 56.100 -0.068 0.000 0.904 119 R CB 1.807 32.091 30.300 -0.027 0.000 1.199 119 R HN 1.028 nan 8.270 nan 0.000 0.443 120 A N 1.588 124.387 122.820 -0.035 0.000 2.483 120 A HA 0.078 4.393 4.320 -0.008 0.000 0.238 120 A C 1.234 178.828 177.584 0.017 0.000 1.070 120 A CA 0.474 52.514 52.037 0.006 0.000 0.770 120 A CB 0.461 19.488 19.000 0.046 0.000 1.008 120 A HN 0.959 nan 8.150 nan 0.000 0.497 121 S N 0.849 116.560 115.700 0.019 0.000 2.423 121 S HA -0.016 4.449 4.470 -0.008 0.000 0.231 121 S C 0.674 175.296 174.600 0.036 0.000 1.014 121 S CA 1.430 59.643 58.200 0.022 0.000 0.965 121 S CB -0.104 63.106 63.200 0.016 0.000 0.785 121 S HN 0.737 nan 8.310 nan 0.000 0.495 122 K N 1.533 121.964 120.400 0.053 0.000 2.656 122 K HA 0.408 4.723 4.320 -0.008 0.000 0.253 122 K C -3.373 173.292 176.600 0.109 0.000 1.002 122 K CA -1.906 54.425 56.287 0.073 0.000 0.880 122 K CB 1.587 34.133 32.500 0.075 0.000 1.232 122 K HN -0.017 nan 8.250 nan 0.000 0.456 123 P HA -0.059 nan 4.420 nan 0.000 0.264 123 P C -1.032 176.390 177.300 0.203 0.000 1.183 123 P CA -0.042 63.148 63.100 0.150 0.000 0.763 123 P CB 0.155 31.925 31.700 0.117 0.000 0.807 124 F N 5.013 124.999 119.950 0.059 0.000 2.390 124 F HA 0.332 4.854 4.527 -0.008 0.000 0.361 124 F C -0.300 175.503 175.800 0.005 0.000 1.124 124 F CA -0.494 57.523 58.000 0.027 0.000 1.149 124 F CB -0.027 38.985 39.000 0.020 0.000 1.160 124 F HN 0.123 nan 8.300 nan 0.000 0.501 125 L N 8.798 129.835 121.223 -0.311 0.000 2.732 125 L HA 0.296 4.631 4.340 -0.008 0.000 0.246 125 L C -2.138 174.483 176.870 -0.414 0.000 1.407 125 L CA -1.654 53.006 54.840 -0.300 0.000 0.861 125 L CB 0.366 42.360 42.059 -0.109 0.000 1.161 125 L HN 0.440 nan 8.230 nan 0.000 0.510 126 P HA 0.009 nan 4.420 nan 0.000 0.268 126 P C -0.112 177.038 177.300 -0.251 0.000 1.204 126 P CA -0.036 62.750 63.100 -0.523 0.000 0.768 126 P CB 1.677 32.893 31.700 -0.808 0.000 0.842 127 K N 0.819 121.153 120.400 -0.110 0.000 2.358 127 K HA 0.063 4.378 4.320 -0.008 0.000 0.200 127 K C -0.268 176.323 176.600 -0.015 0.000 1.030 127 K CA -0.027 56.222 56.287 -0.064 0.000 1.097 127 K CB 0.360 32.836 32.500 -0.041 0.000 0.862 127 K HN 0.362 nan 8.250 nan 0.000 0.534 128 D N 0.676 121.094 120.400 0.030 0.000 2.420 128 D HA 0.142 4.777 4.640 -0.008 0.000 0.255 128 D C 0.204 176.596 176.300 0.154 0.000 1.185 128 D CA -0.232 53.810 54.000 0.070 0.000 0.904 128 D CB 1.171 42.013 40.800 0.070 0.000 1.102 128 D HN -0.140 nan 8.370 nan 0.000 0.534 129 K N 0.802 121.266 120.400 0.107 0.000 2.217 129 K HA -0.079 4.237 4.320 -0.008 0.000 0.202 129 K C 1.799 178.523 176.600 0.206 0.000 1.051 129 K CA 1.319 57.704 56.287 0.163 0.000 0.952 129 K CB 0.109 32.642 32.500 0.055 0.000 0.736 129 K HN 0.558 nan 8.250 nan 0.000 0.453 130 T N 0.290 114.916 114.554 0.120 0.000 2.778 130 T HA -0.199 4.146 4.350 -0.008 0.000 0.269 130 T C 1.705 176.445 174.700 0.066 0.000 1.050 130 T CA 1.516 63.665 62.100 0.081 0.000 1.137 130 T CB -0.324 68.574 68.868 0.049 0.000 0.860 130 T HN 0.452 nan 8.240 nan 0.000 0.468 131 E N 0.015 120.243 120.200 0.047 0.000 2.338 131 E HA -0.132 4.213 4.350 -0.008 0.000 0.197 131 E C 1.158 177.640 176.600 -0.195 0.000 1.007 131 E CA 0.878 57.213 56.400 -0.108 0.000 0.849 131 E CB -0.453 29.116 29.700 -0.218 0.000 0.774 131 E HN 0.726 nan 8.360 nan 0.000 0.506 132 Y N 0.531 120.858 120.300 0.046 0.000 2.444 132 Y HA 0.262 4.808 4.550 -0.007 0.000 0.249 132 Y C 0.498 176.431 175.900 0.056 0.000 1.134 132 Y CA -0.315 57.821 58.100 0.060 0.000 1.261 132 Y CB 1.370 39.874 38.460 0.073 0.000 1.143 132 Y HN -0.168 nan 8.280 nan 0.000 0.523 133 V N 0.846 120.866 119.914 0.176 0.000 2.513 133 V HA 0.284 4.399 4.120 -0.008 0.000 0.299 133 V C -1.038 175.116 176.094 0.100 0.000 1.035 133 V CA -0.796 61.583 62.300 0.131 0.000 0.889 133 V CB 1.917 33.806 31.823 0.111 0.000 0.988 133 V HN -0.033 nan 8.190 nan 0.000 0.440 134 D N 3.098 123.562 120.400 0.107 0.000 2.440 134 D HA 0.344 4.979 4.640 -0.008 0.000 0.252 134 D C 0.148 176.516 176.300 0.114 0.000 1.180 134 D CA -0.292 53.775 54.000 0.110 0.000 0.894 134 D CB 1.533 42.416 40.800 0.138 0.000 1.111 134 D HN 0.635 nan 8.370 nan 0.000 0.544 135 E N 2.203 122.461 120.200 0.097 0.000 2.569 135 E HA 0.165 4.510 4.350 -0.008 0.000 0.205 135 E C 1.344 178.003 176.600 0.099 0.000 1.006 135 E CA -0.115 56.341 56.400 0.093 0.000 0.985 135 E CB 0.773 30.520 29.700 0.077 0.000 1.060 135 E HN 0.307 nan 8.360 nan 0.000 0.460 136 R N 0.476 121.042 120.500 0.109 0.000 2.115 136 R HA 0.008 4.343 4.340 -0.008 0.000 0.230 136 R C 1.421 177.800 176.300 0.131 0.000 1.111 136 R CA 0.412 56.577 56.100 0.107 0.000 0.976 136 R CB -0.003 30.357 30.300 0.099 0.000 0.870 136 R HN -0.077 nan 8.270 nan 0.000 0.445 137 S N 0.698 116.492 115.700 0.157 0.000 2.572 137 S HA 0.022 4.488 4.470 -0.008 0.000 0.279 137 S C 0.843 175.543 174.600 0.167 0.000 1.341 137 S CA -0.260 58.046 58.200 0.176 0.000 1.043 137 S CB 0.954 64.256 63.200 0.170 0.000 0.887 137 S HN 0.132 nan 8.310 nan 0.000 0.516 138 K N 2.176 122.707 120.400 0.219 0.000 2.439 138 K HA 0.037 4.353 4.320 -0.008 0.000 0.197 138 K C 1.233 177.945 176.600 0.186 0.000 1.041 138 K CA 0.850 57.270 56.287 0.222 0.000 0.970 138 K CB 0.044 32.704 32.500 0.266 0.000 0.773 138 K HN 0.437 nan 8.250 nan 0.000 0.479 139 S N -0.404 115.376 115.700 0.134 0.000 2.818 139 S HA 0.241 4.707 4.470 -0.008 0.000 0.251 139 S C 0.179 174.771 174.600 -0.013 0.000 1.083 139 S CA -0.294 57.937 58.200 0.051 0.000 0.871 139 S CB 0.687 63.911 63.200 0.041 0.000 0.831 139 S HN 0.003 nan 8.310 nan 0.000 0.470 140 L N 2.131 123.331 121.223 -0.038 0.000 2.333 140 L HA 0.705 5.041 4.340 -0.008 0.000 0.269 140 L C -0.204 176.642 176.870 -0.040 0.000 1.010 140 L CA -0.623 54.149 54.840 -0.112 0.000 0.818 140 L CB 2.000 43.855 42.059 -0.341 0.000 1.306 140 L HN 0.158 nan 8.230 nan 0.000 0.430 141 T N -1.189 113.343 114.554 -0.036 0.000 2.903 141 T HA 0.758 5.103 4.350 -0.008 0.000 0.299 141 T C -0.832 173.882 174.700 0.024 0.000 1.093 141 T CA -0.714 61.400 62.100 0.024 0.000 1.002 141 T CB 2.030 70.926 68.868 0.046 0.000 1.127 141 T HN 0.226 nan 8.240 nan 0.000 0.488 142 V N 2.068 122.028 119.914 0.077 0.000 2.540 142 V HA 0.636 4.751 4.120 -0.008 0.000 0.302 142 V C -0.924 175.228 176.094 0.098 0.000 1.035 142 V CA -0.681 61.675 62.300 0.093 0.000 0.873 142 V CB 1.641 33.556 31.823 0.153 0.000 0.992 142 V HN 1.074 nan 8.190 nan 0.000 0.428 143 D N 3.336 123.787 120.400 0.086 0.000 2.454 143 D HA 0.337 4.972 4.640 -0.008 0.000 0.247 143 D C 0.862 177.226 176.300 0.106 0.000 1.129 143 D CA -0.555 53.501 54.000 0.093 0.000 0.877 143 D CB 1.214 42.045 40.800 0.052 0.000 1.082 143 D HN 0.414 nan 8.370 nan 0.000 0.537 144 R N 1.087 121.696 120.500 0.183 0.000 2.323 144 R HA -0.006 4.330 4.340 -0.008 0.000 0.198 144 R C 1.575 177.987 176.300 0.187 0.000 0.988 144 R CA 0.973 57.199 56.100 0.210 0.000 1.041 144 R CB 0.010 30.483 30.300 0.288 0.000 0.926 144 R HN 0.464 nan 8.270 nan 0.000 0.476 145 T N -1.506 113.086 114.554 0.064 0.000 3.113 145 T HA 0.011 4.356 4.350 -0.008 0.000 0.263 145 T C 1.447 176.081 174.700 -0.110 0.000 1.143 145 T CA 0.643 62.708 62.100 -0.059 0.000 1.090 145 T CB 0.128 68.853 68.868 -0.238 0.000 0.922 145 T HN -0.042 nan 8.240 nan 0.000 0.521 146 K N 0.045 120.390 120.400 -0.092 0.000 2.355 146 K HA 0.284 4.599 4.320 -0.008 0.000 0.198 146 K C 0.748 177.403 176.600 0.092 0.000 1.039 146 K CA -0.261 55.944 56.287 -0.137 0.000 1.075 146 K CB -0.345 32.142 32.500 -0.021 0.000 0.870 146 K HN 0.444 nan 8.250 nan 0.000 0.540 147 C N 2.391 121.726 119.300 0.059 0.000 2.576 147 C HA 0.240 4.696 4.460 -0.008 0.000 0.401 147 C C 1.798 176.791 174.990 0.005 0.000 1.314 147 C CA -0.520 58.525 59.018 0.046 0.000 1.855 147 C CB -0.974 26.805 27.740 0.065 0.000 2.537 147 C HN 0.403 nan 8.230 nan 0.000 0.578 148 L N 5.708 126.902 121.223 -0.049 0.000 2.558 148 L HA 0.164 4.499 4.340 -0.008 0.000 0.225 148 L C 1.304 178.158 176.870 -0.027 0.000 1.128 148 L CA 0.141 54.911 54.840 -0.116 0.000 0.868 148 L CB -0.386 41.546 42.059 -0.211 0.000 1.006 148 L HN 0.820 nan 8.230 nan 0.000 0.454 149 L N -0.141 121.107 121.223 0.042 0.000 3.634 149 L HA -0.282 4.054 4.340 -0.008 0.000 0.423 149 L C 1.567 178.531 176.870 0.155 0.000 1.253 149 L CA 0.153 55.075 54.840 0.136 0.000 0.885 149 L CB -1.869 40.264 42.059 0.124 0.000 1.789 149 L HN 0.617 nan 8.230 nan 0.000 0.904 150 C N -3.060 116.305 119.300 0.109 0.000 2.539 150 C HA 0.500 4.955 4.460 -0.008 0.000 0.268 150 C C 2.143 177.231 174.990 0.164 0.000 1.395 150 C CA 0.305 59.386 59.018 0.104 0.000 1.757 150 C CB -0.483 27.289 27.740 0.053 0.000 1.851 150 C HN 1.191 nan 8.230 nan 0.000 0.545 151 G N 1.128 110.057 108.800 0.215 0.000 2.175 151 G HA2 -0.344 3.612 3.960 -0.008 0.000 0.265 151 G HA3 -0.344 3.612 3.960 -0.008 0.000 0.265 151 G C 1.070 176.011 174.900 0.068 0.000 0.979 151 G CA 0.798 46.030 45.100 0.221 0.000 0.663 151 G HN 0.646 nan 8.290 nan 0.000 0.533 152 R N -0.313 120.208 120.500 0.035 0.000 2.120 152 R HA -0.051 4.284 4.340 -0.008 0.000 0.234 152 R C 3.060 179.341 176.300 -0.032 0.000 1.123 152 R CA 2.067 58.166 56.100 -0.001 0.000 0.975 152 R CB -0.731 29.570 30.300 0.001 0.000 0.866 152 R HN 0.891 nan 8.270 nan 0.000 0.446 153 C N -1.267 118.005 119.300 -0.047 0.000 2.446 153 C HA 0.048 4.503 4.460 -0.008 0.000 0.277 153 C C 2.445 177.382 174.990 -0.089 0.000 1.275 153 C CA -0.073 58.907 59.018 -0.064 0.000 1.727 153 C CB -0.967 26.735 27.740 -0.062 0.000 2.010 153 C HN 0.138 nan 8.230 nan 0.000 0.486 154 V N 2.692 122.523 119.914 -0.139 0.000 2.343 154 V HA -0.245 3.870 4.120 -0.008 0.000 0.247 154 V C 2.479 178.542 176.094 -0.051 0.000 1.051 154 V CA 2.733 64.953 62.300 -0.134 0.000 1.036 154 V CB -1.139 30.505 31.823 -0.299 0.000 0.654 154 V HN 0.636 nan 8.190 nan 0.000 0.451 155 N N 0.193 118.880 118.700 -0.021 0.000 2.188 155 N HA -0.077 4.658 4.740 -0.008 0.000 0.184 155 N C 1.899 177.358 175.510 -0.086 0.000 1.018 155 N CA 1.079 54.117 53.050 -0.020 0.000 0.858 155 N CB -0.295 38.192 38.487 0.000 0.000 0.989 155 N HN 0.480 nan 8.380 nan 0.000 0.426 156 A N 0.402 123.169 122.820 -0.088 0.000 1.930 156 A HA -0.164 4.151 4.320 -0.008 0.000 0.217 156 A C 2.464 179.973 177.584 -0.126 0.000 1.175 156 A CA 0.966 52.940 52.037 -0.106 0.000 0.627 156 A CB -1.118 17.832 19.000 -0.084 0.000 0.815 156 A HN 0.541 nan 8.150 nan 0.000 0.443 157 C N -0.573 118.650 119.300 -0.128 0.000 2.436 157 C HA 0.022 4.478 4.460 -0.008 0.000 0.277 157 C C 2.966 177.789 174.990 -0.279 0.000 1.241 157 C CA 1.307 60.237 59.018 -0.146 0.000 1.721 157 C CB -1.522 26.157 27.740 -0.102 0.000 2.043 157 C HN 0.600 nan 8.230 nan 0.000 0.472 158 G N 0.084 108.613 108.800 -0.452 0.000 2.446 158 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.217 158 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.217 158 G C 1.806 176.465 174.900 -0.402 0.000 1.168 158 G CA 0.889 45.472 45.100 -0.861 0.000 0.771 158 G HN 0.691 nan 8.290 nan 0.000 0.551 159 K N 0.151 120.417 120.400 -0.223 0.000 2.057 159 K HA -0.025 4.291 4.320 -0.008 0.000 0.206 159 K C 2.339 178.857 176.600 -0.137 0.000 1.050 159 K CA 1.345 57.544 56.287 -0.147 0.000 0.935 159 K CB -0.167 32.247 32.500 -0.144 0.000 0.715 159 K HN 0.245 nan 8.250 nan 0.000 0.439 160 N N -0.470 118.148 118.700 -0.137 0.000 2.333 160 N HA -0.094 4.641 4.740 -0.008 0.000 0.178 160 N C 1.615 177.202 175.510 0.128 0.000 1.018 160 N CA 1.549 54.562 53.050 -0.062 0.000 0.882 160 N CB 0.308 38.761 38.487 -0.057 0.000 0.984 160 N HN 0.255 nan 8.380 nan 0.000 0.434 161 T N -3.404 111.170 114.554 0.033 0.000 2.964 161 T HA 0.170 4.516 4.350 -0.008 0.000 0.249 161 T C 0.391 175.184 174.700 0.154 0.000 1.000 161 T CA -0.055 62.095 62.100 0.083 0.000 0.992 161 T CB 0.355 69.257 68.868 0.057 0.000 1.087 161 T HN -0.097 nan 8.240 nan 0.000 0.489 162 E N 1.035 121.228 120.200 -0.012 0.000 3.253 162 E HA -0.231 4.115 4.350 -0.008 0.000 0.284 162 E C 1.172 177.761 176.600 -0.018 0.000 0.958 162 E CA 1.421 57.786 56.400 -0.059 0.000 0.917 162 E CB -2.247 27.497 29.700 0.073 0.000 1.466 162 E HN 0.904 nan 8.360 nan 0.000 0.455 163 T N -3.877 110.708 114.554 0.052 0.000 3.014 163 T HA -0.080 4.265 4.350 -0.008 0.000 0.263 163 T C 1.089 175.934 174.700 0.241 0.000 1.078 163 T CA 0.848 63.055 62.100 0.178 0.000 1.135 163 T CB -0.349 68.683 68.868 0.274 0.000 0.895 163 T HN 0.266 nan 8.240 nan 0.000 0.480 164 Y N 0.498 120.842 120.300 0.072 0.000 3.491 164 Y HA -0.271 4.274 4.550 -0.009 0.000 0.215 164 Y C 1.721 177.662 175.900 0.069 0.000 1.219 164 Y CA -0.135 57.998 58.100 0.054 0.000 1.485 164 Y CB -2.185 36.294 38.460 0.032 0.000 1.450 164 Y HN 0.462 nan 8.280 nan 0.000 0.603 165 A N -0.713 122.209 122.820 0.171 0.000 2.067 165 A HA -0.029 4.287 4.320 -0.008 0.000 0.219 165 A C 1.305 178.989 177.584 0.166 0.000 1.158 165 A CA 1.095 53.233 52.037 0.167 0.000 0.661 165 A CB -0.073 19.043 19.000 0.194 0.000 0.801 165 A HN 0.388 nan 8.150 nan 0.000 0.452 166 M N 0.968 120.661 119.600 0.155 0.000 2.108 166 M HA 0.383 4.858 4.480 -0.008 0.000 0.354 166 M C -0.618 175.703 176.300 0.035 0.000 1.229 166 M CA 0.233 55.614 55.300 0.134 0.000 1.081 166 M CB 0.414 33.063 32.600 0.082 0.000 1.606 166 M HN 0.159 nan 8.290 nan 0.000 0.467 167 K N 3.687 124.077 120.400 -0.016 0.000 2.395 167 K HA 0.511 4.826 4.320 -0.008 0.000 0.247 167 K C -1.345 175.177 176.600 -0.130 0.000 0.973 167 K CA -0.732 55.534 56.287 -0.035 0.000 0.828 167 K CB 1.762 34.279 32.500 0.029 0.000 1.272 167 K HN 0.417 nan 8.250 nan 0.000 0.439 168 F N 1.846 121.828 119.950 0.054 0.000 2.456 168 F HA 0.288 4.809 4.527 -0.009 0.000 0.358 168 F C 0.265 176.075 175.800 0.017 0.000 1.095 168 F CA -0.266 57.755 58.000 0.035 0.000 1.216 168 F CB 0.350 39.367 39.000 0.029 0.000 1.125 168 F HN 0.050 nan 8.300 nan 0.000 0.549 169 L N 2.894 124.233 121.223 0.193 0.000 2.370 169 L HA 0.403 4.738 4.340 -0.008 0.000 0.266 169 L C -0.339 176.583 176.870 0.087 0.000 1.002 169 L CA -0.820 54.079 54.840 0.098 0.000 0.818 169 L CB 2.110 44.195 42.059 0.043 0.000 1.325 169 L HN 0.565 nan 8.230 nan 0.000 0.418 170 N N 2.252 120.983 118.700 0.050 0.000 2.439 170 N HA 0.193 4.928 4.740 -0.008 0.000 0.249 170 N C -1.034 174.486 175.510 0.018 0.000 1.003 170 N CA -0.447 52.622 53.050 0.032 0.000 0.942 170 N CB 0.951 39.449 38.487 0.018 0.000 1.115 170 N HN 0.519 nan 8.380 nan 0.000 0.505 171 K N 3.986 124.396 120.400 0.016 0.000 2.521 171 K HA 0.174 4.489 4.320 -0.008 0.000 0.248 171 K C -0.688 175.911 176.600 -0.002 0.000 0.978 171 K CA -0.284 56.005 56.287 0.003 0.000 0.947 171 K CB 0.021 32.520 32.500 -0.002 0.000 1.165 171 K HN 0.780 nan 8.250 nan 0.000 0.445 172 N N 3.064 121.761 118.700 -0.005 0.000 2.776 172 N HA -0.214 4.521 4.740 -0.008 0.000 0.249 172 N C 0.398 175.908 175.510 -0.001 0.000 1.111 172 N CA 0.484 53.530 53.050 -0.006 0.000 0.711 172 N CB -0.853 37.627 38.487 -0.012 0.000 1.065 172 N HN 1.030 nan 8.380 nan 0.000 0.556 173 G N -1.227 107.574 108.800 0.001 0.000 2.195 173 G HA2 -0.319 3.637 3.960 -0.008 0.000 0.246 173 G HA3 -0.319 3.637 3.960 -0.008 0.000 0.246 173 G C -0.132 174.770 174.900 0.003 0.000 0.984 173 G CA 0.686 45.787 45.100 0.001 0.000 0.633 173 G HN 0.296 nan 8.290 nan 0.000 0.525 174 K N 0.792 121.197 120.400 0.009 0.000 2.318 174 K HA 0.584 4.899 4.320 -0.008 0.000 0.249 174 K C -0.411 176.205 176.600 0.028 0.000 0.942 174 K CA -0.505 55.791 56.287 0.015 0.000 0.808 174 K CB 1.734 34.245 32.500 0.019 0.000 1.189 174 K HN 0.085 nan 8.250 nan 0.000 0.428 175 T N 3.253 117.828 114.554 0.036 0.000 2.832 175 T HA 0.453 4.798 4.350 -0.008 0.000 0.296 175 T C 0.607 175.369 174.700 0.103 0.000 0.968 175 T CA -0.427 61.717 62.100 0.073 0.000 1.107 175 T CB 0.041 68.944 68.868 0.058 0.000 0.916 175 T HN 0.547 nan 8.240 nan 0.000 0.517 176 I N 0.152 120.799 120.570 0.129 0.000 3.145 176 I HA 0.814 4.980 4.170 -0.008 0.000 0.313 176 I C -0.946 175.254 176.117 0.138 0.000 1.122 176 I CA -1.890 59.485 61.300 0.124 0.000 0.987 176 I CB 1.747 39.794 38.000 0.079 0.000 1.236 176 I HN 0.458 nan 8.210 nan 0.000 0.453 177 I N 0.530 121.148 120.570 0.080 0.000 2.676 177 I HA 1.070 5.236 4.170 -0.008 0.000 0.309 177 I C 0.287 176.430 176.117 0.044 0.000 0.990 177 I CA -0.245 61.055 61.300 -0.000 0.000 1.168 177 I CB 1.123 39.064 38.000 -0.098 0.000 1.343 177 I HN 1.009 nan 8.210 nan 0.000 0.482 178 G N 1.254 110.068 108.800 0.023 0.000 2.321 178 G HA2 0.661 4.616 3.960 -0.008 0.000 0.296 178 G HA3 0.661 4.616 3.960 -0.008 0.000 0.296 178 G C -1.568 173.194 174.900 -0.230 0.000 1.287 178 G CA -0.375 44.715 45.100 -0.016 0.000 0.846 178 G HN 1.008 nan 8.290 nan 0.000 0.508 179 A N -0.492 121.892 122.820 -0.727 0.000 2.296 179 A HA 0.702 5.017 4.320 -0.008 0.000 0.264 179 A C 0.549 177.946 177.584 -0.312 0.000 1.097 179 A CA 0.384 51.982 52.037 -0.732 0.000 0.811 179 A CB 0.400 18.665 19.000 -1.225 0.000 1.072 179 A HN 1.121 nan 8.150 nan 0.000 0.495 180 E N 0.307 120.392 120.200 -0.193 0.000 2.529 180 E HA 0.057 4.402 4.350 -0.008 0.000 0.259 180 E C -0.458 176.077 176.600 -0.108 0.000 0.966 180 E CA 0.789 57.127 56.400 -0.102 0.000 0.937 180 E CB -0.072 29.591 29.700 -0.062 0.000 0.923 180 E HN 0.554 nan 8.360 nan 0.000 0.468 181 D N 3.812 124.168 120.400 -0.073 0.000 2.983 181 D HA -0.281 4.354 4.640 -0.008 0.000 0.225 181 D C -0.098 176.156 176.300 -0.076 0.000 1.174 181 D CA 1.402 55.365 54.000 -0.061 0.000 0.831 181 D CB -1.061 39.708 40.800 -0.052 0.000 1.104 181 D HN 0.910 nan 8.370 nan 0.000 0.421 182 E N -1.142 118.993 120.200 -0.108 0.000 2.722 182 E HA -0.302 4.043 4.350 -0.008 0.000 0.265 182 E C -0.164 176.361 176.600 -0.124 0.000 1.081 182 E CA 1.101 57.430 56.400 -0.119 0.000 0.781 182 E CB -0.521 29.140 29.700 -0.064 0.000 1.372 182 E HN 0.458 nan 8.360 nan 0.000 0.423 183 K N -0.131 120.179 120.400 -0.150 0.000 2.149 183 K HA 0.189 4.504 4.320 -0.008 0.000 0.245 183 K C 0.406 176.916 176.600 -0.150 0.000 1.024 183 K CA 0.035 56.250 56.287 -0.120 0.000 0.899 183 K CB 0.597 33.037 32.500 -0.101 0.000 1.038 183 K HN 0.284 nan 8.250 nan 0.000 0.496 184 C N 1.949 121.216 119.300 -0.056 0.000 2.642 184 C HA 0.050 4.505 4.460 -0.008 0.000 0.420 184 C C 1.592 176.579 174.990 -0.005 0.000 1.349 184 C CA -0.392 58.634 59.018 0.013 0.000 1.821 184 C CB -1.185 26.599 27.740 0.074 0.000 2.637 184 C HN 0.741 nan 8.230 nan 0.000 0.605 185 F N 2.232 122.190 119.950 0.013 0.000 2.154 185 F HA -0.114 4.409 4.527 -0.007 0.000 0.301 185 F C 2.009 177.792 175.800 -0.028 0.000 1.087 185 F CA 2.289 60.285 58.000 -0.006 0.000 1.274 185 F CB -0.335 38.660 39.000 -0.009 0.000 1.009 185 F HN 0.601 nan 8.300 nan 0.000 0.485 186 D N -0.408 120.092 120.400 0.167 0.000 2.263 186 D HA -0.140 4.495 4.640 -0.008 0.000 0.208 186 D C 1.293 177.609 176.300 0.027 0.000 0.971 186 D CA 1.184 55.218 54.000 0.056 0.000 0.867 186 D CB -0.444 40.461 40.800 0.176 0.000 0.929 186 D HN 0.307 nan 8.370 nan 0.000 0.492 187 D N -0.197 120.226 120.400 0.038 0.000 2.328 187 D HA 0.019 4.654 4.640 -0.008 0.000 0.221 187 D C 1.042 177.329 176.300 -0.022 0.000 1.072 187 D CA 0.282 54.290 54.000 0.014 0.000 0.850 187 D CB 0.357 41.166 40.800 0.016 0.000 0.922 187 D HN 0.283 nan 8.370 nan 0.000 0.516 188 T N -3.084 111.454 114.554 -0.027 0.000 2.804 188 T HA 0.259 4.604 4.350 -0.008 0.000 0.272 188 T C 0.933 175.611 174.700 -0.036 0.000 0.986 188 T CA -0.675 61.402 62.100 -0.039 0.000 0.999 188 T CB 0.935 69.775 68.868 -0.048 0.000 1.307 188 T HN -0.233 nan 8.240 nan 0.000 0.586 189 N N -0.737 117.947 118.700 -0.026 0.000 2.521 189 N HA 0.074 4.809 4.740 -0.008 0.000 0.188 189 N C 0.796 176.369 175.510 0.105 0.000 1.146 189 N CA -0.220 52.819 53.050 -0.019 0.000 0.893 189 N CB -0.223 38.232 38.487 -0.055 0.000 0.975 189 N HN 0.597 nan 8.380 nan 0.000 0.451 190 C N 1.007 120.371 119.300 0.107 0.000 2.494 190 C HA -0.097 4.359 4.460 -0.008 0.000 0.399 190 C C 1.814 176.826 174.990 0.037 0.000 1.388 190 C CA -0.087 59.006 59.018 0.125 0.000 1.657 190 C CB -0.524 27.342 27.740 0.210 0.000 2.585 190 C HN 0.426 nan 8.230 nan 0.000 0.601 191 L N 5.604 126.846 121.223 0.032 0.000 2.567 191 L HA 0.154 4.489 4.340 -0.008 0.000 0.225 191 L C 1.539 178.358 176.870 -0.085 0.000 1.119 191 L CA 0.160 54.985 54.840 -0.025 0.000 0.871 191 L CB -0.419 41.649 42.059 0.014 0.000 1.036 191 L HN 0.852 nan 8.230 nan 0.000 0.459 192 L N -0.704 120.471 121.223 -0.080 0.000 4.001 192 L HA -0.304 4.031 4.340 -0.008 0.000 0.413 192 L C 1.833 178.656 176.870 -0.080 0.000 1.185 192 L CA 0.266 55.045 54.840 -0.102 0.000 0.963 192 L CB -2.342 39.635 42.059 -0.136 0.000 1.976 192 L HN 0.615 nan 8.230 nan 0.000 0.939 193 C N -2.296 116.966 119.300 -0.063 0.000 2.456 193 C HA 0.430 4.885 4.460 -0.008 0.000 0.279 193 C C 2.136 177.087 174.990 -0.065 0.000 1.427 193 C CA 0.335 59.323 59.018 -0.050 0.000 1.778 193 C CB -0.778 26.944 27.740 -0.030 0.000 1.842 193 C HN 1.209 nan 8.230 nan 0.000 0.531 194 G N 0.280 109.026 108.800 -0.091 0.000 2.155 194 G HA2 -0.278 3.678 3.960 -0.008 0.000 0.257 194 G HA3 -0.278 3.678 3.960 -0.008 0.000 0.257 194 G C 0.803 175.650 174.900 -0.087 0.000 0.983 194 G CA 0.757 45.795 45.100 -0.102 0.000 0.676 194 G HN 0.550 nan 8.290 nan 0.000 0.528 195 Q N -0.478 119.280 119.800 -0.071 0.000 2.224 195 Q HA -0.101 4.234 4.340 -0.008 0.000 0.203 195 Q C 3.001 178.965 176.000 -0.061 0.000 0.970 195 Q CA 1.824 57.590 55.803 -0.061 0.000 0.865 195 Q CB -0.836 27.875 28.738 -0.046 0.000 0.922 195 Q HN 1.105 nan 8.270 nan 0.000 0.445 196 C N -0.892 118.365 119.300 -0.071 0.000 2.429 196 C HA -0.055 4.400 4.460 -0.008 0.000 0.277 196 C C 2.577 177.546 174.990 -0.036 0.000 1.262 196 C CA 0.065 59.045 59.018 -0.064 0.000 1.733 196 C CB -1.450 26.236 27.740 -0.090 0.000 2.010 196 C HN 0.346 nan 8.230 nan 0.000 0.483 197 I N 1.394 121.938 120.570 -0.042 0.000 2.163 197 I HA -0.172 3.993 4.170 -0.008 0.000 0.243 197 I C 2.713 178.896 176.117 0.109 0.000 1.085 197 I CA 1.547 62.863 61.300 0.027 0.000 1.347 197 I CB -0.487 37.505 38.000 -0.014 0.000 1.044 197 I HN 0.217 nan 8.210 nan 0.000 0.408 198 I N 1.131 121.686 120.570 -0.026 0.000 2.335 198 I HA -0.247 3.919 4.170 -0.008 0.000 0.251 198 I C 2.674 178.849 176.117 0.096 0.000 1.129 198 I CA 1.556 62.822 61.300 -0.056 0.000 1.402 198 I CB -1.487 36.450 38.000 -0.105 0.000 1.069 198 I HN 0.202 nan 8.210 nan 0.000 0.424 199 A N -0.526 122.324 122.820 0.049 0.000 2.167 199 A HA -0.115 4.200 4.320 -0.008 0.000 0.214 199 A C 1.491 179.108 177.584 0.056 0.000 1.151 199 A CA 0.103 52.161 52.037 0.035 0.000 0.735 199 A CB -0.625 18.366 19.000 -0.015 0.000 0.802 199 A HN 0.480 nan 8.150 nan 0.000 0.467 200 C N 1.559 120.911 119.300 0.086 0.000 2.514 200 C HA 0.441 4.896 4.460 -0.008 0.000 0.392 200 C C -0.698 174.285 174.990 -0.013 0.000 1.294 200 C CA -1.348 57.692 59.018 0.036 0.000 1.957 200 C CB 0.622 28.385 27.740 0.038 0.000 2.541 200 C HN 0.443 nan 8.230 nan 0.000 0.569 201 P HA 0.022 nan 4.420 nan 0.000 0.236 201 P C 0.188 177.469 177.300 -0.031 0.000 1.177 201 P CA 1.051 64.144 63.100 -0.013 0.000 0.773 201 P CB -0.121 31.598 31.700 0.031 0.000 0.878 202 V N -4.786 115.107 119.914 -0.035 0.000 3.105 202 V HA 0.832 4.947 4.120 -0.008 0.000 0.311 202 V C 0.586 176.672 176.094 -0.015 0.000 1.282 202 V CA -0.677 61.634 62.300 0.019 0.000 1.065 202 V CB 0.861 32.736 31.823 0.086 0.000 1.136 202 V HN -0.213 nan 8.190 nan 0.000 0.469 203 A N -0.743 122.102 122.820 0.041 0.000 2.476 203 A HA 0.728 5.043 4.320 -0.008 0.000 0.263 203 A C 1.645 179.248 177.584 0.031 0.000 1.342 203 A CA 0.675 52.724 52.037 0.021 0.000 0.926 203 A CB -0.970 18.048 19.000 0.030 0.000 1.019 203 A HN 1.564 nan 8.150 nan 0.000 0.515 204 A N -0.288 122.554 122.820 0.036 0.000 1.898 204 A HA 0.322 4.637 4.320 -0.008 0.000 0.214 204 A C 0.859 178.465 177.584 0.037 0.000 1.183 204 A CA 0.653 52.714 52.037 0.041 0.000 0.622 204 A CB -0.094 18.933 19.000 0.045 0.000 0.824 204 A HN 0.469 nan 8.150 nan 0.000 0.444 205 L N 0.606 121.845 121.223 0.027 0.000 2.317 205 L HA 0.537 4.872 4.340 -0.008 0.000 0.281 205 L C -0.581 176.307 176.870 0.030 0.000 1.024 205 L CA -0.417 54.430 54.840 0.012 0.000 0.810 205 L CB 2.001 44.053 42.059 -0.011 0.000 1.240 205 L HN 0.151 nan 8.230 nan 0.000 0.427 206 S N 0.451 116.158 115.700 0.011 0.000 2.638 206 S HA 0.348 4.813 4.470 -0.008 0.000 0.274 206 S C -1.246 173.350 174.600 -0.007 0.000 1.157 206 S CA -0.974 57.241 58.200 0.026 0.000 0.826 206 S CB 2.044 65.266 63.200 0.036 0.000 1.139 206 S HN 0.612 nan 8.310 nan 0.000 0.474 207 E N 0.731 120.929 120.200 -0.003 0.000 2.373 207 E HA 0.243 4.588 4.350 -0.008 0.000 0.263 207 E C -0.664 175.941 176.600 0.007 0.000 1.073 207 E CA -0.625 55.763 56.400 -0.020 0.000 0.894 207 E CB 0.465 30.145 29.700 -0.033 0.000 1.008 207 E HN 0.313 nan 8.360 nan 0.000 0.420 208 K N 1.423 121.830 120.400 0.013 0.000 2.402 208 K HA 0.019 4.334 4.320 -0.008 0.000 0.285 208 K C -0.323 176.338 176.600 0.102 0.000 1.054 208 K CA 0.013 56.341 56.287 0.068 0.000 1.001 208 K CB 0.373 32.933 32.500 0.100 0.000 0.946 208 K HN 0.504 nan 8.250 nan 0.000 0.473 209 S N 3.804 119.579 115.700 0.126 0.000 2.549 209 S HA 0.050 4.515 4.470 -0.008 0.000 0.283 209 S C -0.018 174.765 174.600 0.306 0.000 1.320 209 S CA -0.277 58.013 58.200 0.150 0.000 1.058 209 S CB 0.233 63.497 63.200 0.107 0.000 0.882 209 S HN 0.699 nan 8.310 nan 0.000 0.498 210 H N 4.494 123.603 119.070 0.064 0.000 2.528 210 H HA 0.344 4.895 4.556 -0.008 0.000 0.282 210 H C 1.110 176.494 175.328 0.093 0.000 1.097 210 H CA -0.220 55.878 56.048 0.084 0.000 1.121 210 H CB 0.193 30.011 29.762 0.094 0.000 1.590 210 H HN 0.501 nan 8.280 nan 0.000 0.553 211 M N -0.040 119.667 119.600 0.178 0.000 2.229 211 M HA -0.088 4.387 4.480 -0.008 0.000 0.264 211 M C 1.059 177.410 176.300 0.085 0.000 1.063 211 M CA 1.070 56.444 55.300 0.124 0.000 1.114 211 M CB -0.270 32.383 32.600 0.089 0.000 1.387 211 M HN 0.172 nan 8.290 nan 0.000 0.420 212 D N -0.204 120.238 120.400 0.069 0.000 2.144 212 D HA -0.071 4.564 4.640 -0.008 0.000 0.200 212 D C 2.171 178.485 176.300 0.022 0.000 0.978 212 D CA 0.853 54.872 54.000 0.032 0.000 0.833 212 D CB -0.068 40.747 40.800 0.024 0.000 0.961 212 D HN 0.322 nan 8.370 nan 0.000 0.470 213 R N 0.182 120.716 120.500 0.058 0.000 2.083 213 R HA -0.084 4.252 4.340 -0.008 0.000 0.237 213 R C 2.323 178.650 176.300 0.045 0.000 1.137 213 R CA 0.872 57.032 56.100 0.099 0.000 0.951 213 R CB -0.495 29.912 30.300 0.179 0.000 0.851 213 R HN 0.104 nan 8.270 nan 0.000 0.434 214 V N 1.635 121.617 119.914 0.114 0.000 2.307 214 V HA -0.272 3.843 4.120 -0.008 0.000 0.245 214 V C 2.468 178.508 176.094 -0.090 0.000 1.045 214 V CA 1.888 64.236 62.300 0.080 0.000 1.024 214 V CB -0.538 31.408 31.823 0.205 0.000 0.651 214 V HN 0.345 nan 8.190 nan 0.000 0.449 215 K N 0.339 120.703 120.400 -0.059 0.000 2.032 215 K HA -0.247 4.068 4.320 -0.008 0.000 0.209 215 K C 1.993 178.508 176.600 -0.142 0.000 1.048 215 K CA 2.087 58.317 56.287 -0.095 0.000 0.927 215 K CB -0.222 32.249 32.500 -0.048 0.000 0.712 215 K HN 0.436 nan 8.250 nan 0.000 0.441 216 N N 0.707 119.322 118.700 -0.141 0.000 2.188 216 N HA -0.120 4.615 4.740 -0.008 0.000 0.184 216 N C 1.666 177.020 175.510 -0.259 0.000 1.018 216 N CA 1.402 54.357 53.050 -0.158 0.000 0.858 216 N CB -0.446 37.971 38.487 -0.117 0.000 0.989 216 N HN 0.341 nan 8.380 nan 0.000 0.426 217 A N 1.080 123.632 122.820 -0.447 0.000 1.898 217 A HA -0.005 4.310 4.320 -0.008 0.000 0.216 217 A C 2.320 179.677 177.584 -0.378 0.000 1.181 217 A CA 0.815 52.465 52.037 -0.646 0.000 0.620 217 A CB -0.734 17.367 19.000 -1.498 0.000 0.819 217 A HN 0.205 nan 8.150 nan 0.000 0.442 218 L N -0.131 120.896 121.223 -0.327 0.000 2.131 218 L HA -0.168 4.167 4.340 -0.008 0.000 0.210 218 L C 1.676 178.426 176.870 -0.199 0.000 1.092 218 L CA 0.985 55.656 54.840 -0.282 0.000 0.759 218 L CB -0.477 41.376 42.059 -0.342 0.000 0.903 218 L HN 0.350 nan 8.230 nan 0.000 0.435 219 N N 0.091 118.687 118.700 -0.174 0.000 2.467 219 N HA 0.066 4.801 4.740 -0.008 0.000 0.184 219 N C 0.498 175.945 175.510 -0.104 0.000 1.106 219 N CA 0.394 53.370 53.050 -0.123 0.000 0.892 219 N CB 0.103 38.529 38.487 -0.102 0.000 0.969 219 N HN 0.141 nan 8.380 nan 0.000 0.454 220 A N 1.570 124.318 122.820 -0.121 0.000 2.310 220 A HA 0.386 4.701 4.320 -0.008 0.000 0.300 220 A C -1.359 176.188 177.584 -0.061 0.000 1.269 220 A CA -1.156 50.829 52.037 -0.086 0.000 0.909 220 A CB 0.686 19.628 19.000 -0.097 0.000 1.144 220 A HN -0.053 nan 8.150 nan 0.000 0.540 221 P HA -0.187 nan 4.420 nan 0.000 0.218 221 P C 1.257 178.554 177.300 -0.005 0.000 1.148 221 P CA 1.398 64.482 63.100 -0.026 0.000 0.822 221 P CB 0.297 31.985 31.700 -0.020 0.000 0.784 222 E N -0.742 119.458 120.200 0.000 0.000 2.435 222 E HA -0.038 4.307 4.350 -0.008 0.000 0.195 222 E C 0.216 176.846 176.600 0.051 0.000 1.029 222 E CA 0.684 57.098 56.400 0.022 0.000 0.865 222 E CB -0.284 29.427 29.700 0.019 0.000 0.833 222 E HN 0.106 nan 8.360 nan 0.000 0.510 223 K N 1.844 122.266 120.400 0.037 0.000 2.234 223 K HA 0.123 4.438 4.320 -0.008 0.000 0.282 223 K C -0.245 176.426 176.600 0.118 0.000 1.039 223 K CA -0.407 55.929 56.287 0.081 0.000 0.928 223 K CB 0.798 33.304 32.500 0.009 0.000 1.039 223 K HN 0.196 nan 8.250 nan 0.000 0.470 224 H N 3.146 122.273 119.070 0.095 0.000 2.690 224 H HA 0.219 4.770 4.556 -0.008 0.000 0.289 224 H C -1.082 174.362 175.328 0.194 0.000 1.089 224 H CA -0.539 55.579 56.048 0.118 0.000 1.299 224 H CB 0.490 30.324 29.762 0.119 0.000 1.405 224 H HN 0.089 nan 8.280 nan 0.000 0.463 225 V N 8.485 128.362 119.914 -0.061 0.000 2.333 225 V HA 0.208 4.323 4.120 -0.008 0.000 0.274 225 V C 0.755 176.940 176.094 0.150 0.000 1.028 225 V CA -0.579 61.816 62.300 0.159 0.000 0.851 225 V CB 0.882 32.784 31.823 0.131 0.000 1.000 225 V HN 0.630 nan 8.190 nan 0.000 0.456 226 I N 4.899 125.599 120.570 0.217 0.000 2.472 226 I HA 0.464 4.629 4.170 -0.008 0.000 0.290 226 I C -0.142 176.041 176.117 0.110 0.000 1.016 226 I CA -0.236 61.138 61.300 0.124 0.000 1.348 226 I CB 1.786 39.912 38.000 0.210 0.000 1.417 226 I HN 0.406 nan 8.210 nan 0.000 0.521 227 V N 5.865 125.713 119.914 -0.109 0.000 2.823 227 V HA 0.916 5.032 4.120 -0.008 0.000 0.312 227 V C -0.976 175.005 176.094 -0.187 0.000 1.072 227 V CA -0.260 61.860 62.300 -0.301 0.000 0.937 227 V CB 1.872 33.087 31.823 -1.013 0.000 1.013 227 V HN 0.839 nan 8.190 nan 0.000 0.430 228 A N 7.269 129.962 122.820 -0.212 0.000 2.459 228 A HA 0.817 5.133 4.320 -0.008 0.000 0.296 228 A C -0.744 176.700 177.584 -0.233 0.000 1.039 228 A CA -0.566 51.315 52.037 -0.259 0.000 0.698 228 A CB 1.687 20.287 19.000 -0.667 0.000 1.261 228 A HN 1.457 nan 8.150 nan 0.000 0.405 229 M N 2.121 121.631 119.600 -0.150 0.000 2.478 229 M HA 0.851 5.326 4.480 -0.008 0.000 0.327 229 M C 0.210 176.419 176.300 -0.151 0.000 1.187 229 M CA -0.450 54.772 55.300 -0.129 0.000 1.022 229 M CB 1.694 34.244 32.600 -0.083 0.000 1.629 229 M HN 0.976 nan 8.290 nan 0.000 0.461 230 A N 2.870 125.611 122.820 -0.131 0.000 2.406 230 A HA 0.437 4.752 4.320 -0.008 0.000 0.243 230 A C -1.793 175.709 177.584 -0.136 0.000 1.082 230 A CA -1.303 50.658 52.037 -0.125 0.000 0.786 230 A CB -0.711 18.239 19.000 -0.083 0.000 1.029 230 A HN 0.811 nan 8.150 nan 0.000 0.495 231 P HA -0.162 nan 4.420 nan 0.000 0.216 231 P C 1.506 178.745 177.300 -0.102 0.000 1.157 231 P CA 2.215 65.221 63.100 -0.156 0.000 0.880 231 P CB 0.040 31.677 31.700 -0.106 0.000 0.791 232 S N -1.218 114.441 115.700 -0.069 0.000 2.453 232 S HA -0.056 4.409 4.470 -0.008 0.000 0.231 232 S C 1.937 176.514 174.600 -0.038 0.000 1.005 232 S CA 0.656 58.828 58.200 -0.045 0.000 0.949 232 S CB -0.982 62.198 63.200 -0.034 0.000 0.774 232 S HN -0.032 nan 8.310 nan 0.000 0.510 233 V N 3.393 123.277 119.914 -0.051 0.000 2.407 233 V HA -0.203 3.912 4.120 -0.008 0.000 0.248 233 V C 2.558 178.637 176.094 -0.025 0.000 1.055 233 V CA 1.871 64.147 62.300 -0.040 0.000 1.049 233 V CB -0.731 31.060 31.823 -0.053 0.000 0.662 233 V HN 0.590 nan 8.190 nan 0.000 0.455 234 R N 1.271 121.746 120.500 -0.041 0.000 2.285 234 R HA 0.052 4.387 4.340 -0.008 0.000 0.213 234 R C 1.620 177.926 176.300 0.011 0.000 1.068 234 R CA 1.376 57.459 56.100 -0.028 0.000 1.004 234 R CB -0.331 29.929 30.300 -0.066 0.000 0.873 234 R HN 0.430 nan 8.270 nan 0.000 0.467 235 A N 0.771 123.600 122.820 0.014 0.000 2.348 235 A HA 0.136 4.451 4.320 -0.008 0.000 0.224 235 A C 1.494 179.114 177.584 0.059 0.000 1.227 235 A CA 0.294 52.355 52.037 0.039 0.000 0.885 235 A CB 0.346 19.363 19.000 0.028 0.000 0.933 235 A HN 0.527 nan 8.150 nan 0.000 0.506 236 S N -1.825 113.904 115.700 0.048 0.000 2.658 236 S HA 0.148 4.613 4.470 -0.008 0.000 0.277 236 S C 1.448 176.073 174.600 0.042 0.000 1.078 236 S CA 0.556 58.789 58.200 0.056 0.000 1.124 236 S CB -0.807 62.416 63.200 0.037 0.000 1.016 236 S HN 0.256 nan 8.310 nan 0.000 0.543 237 I N 2.875 123.464 120.570 0.031 0.000 2.493 237 I HA 0.043 4.208 4.170 -0.008 0.000 0.254 237 I C 2.228 178.383 176.117 0.063 0.000 1.160 237 I CA 1.299 62.606 61.300 0.013 0.000 1.445 237 I CB -0.453 37.527 38.000 -0.033 0.000 1.086 237 I HN 0.510 nan 8.210 nan 0.000 0.433 238 G N 0.175 109.044 108.800 0.116 0.000 2.479 238 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.220 238 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.220 238 G C 1.361 176.322 174.900 0.101 0.000 1.115 238 G CA 0.611 45.834 45.100 0.205 0.000 0.757 238 G HN 0.488 nan 8.290 nan 0.000 0.560 239 E N -0.114 120.081 120.200 -0.009 0.000 2.160 239 E HA -0.049 4.296 4.350 -0.008 0.000 0.195 239 E C 2.081 178.598 176.600 -0.139 0.000 0.991 239 E CA 0.467 56.781 56.400 -0.144 0.000 0.810 239 E CB -0.154 29.475 29.700 -0.118 0.000 0.742 239 E HN 0.418 nan 8.360 nan 0.000 0.466 240 L N -0.212 120.926 121.223 -0.141 0.000 2.599 240 L HA 0.049 4.384 4.340 -0.008 0.000 0.230 240 L C 0.506 177.006 176.870 -0.616 0.000 1.141 240 L CA 0.104 54.740 54.840 -0.340 0.000 0.877 240 L CB 0.221 42.038 42.059 -0.404 0.000 1.009 240 L HN 0.080 nan 8.230 nan 0.000 0.447 241 F N -1.070 118.819 119.950 -0.101 0.000 2.805 241 F HA 0.231 4.754 4.527 -0.008 0.000 0.317 241 F C 0.925 176.718 175.800 -0.012 0.000 1.146 241 F CA -0.556 57.421 58.000 -0.039 0.000 1.265 241 F CB -0.184 38.828 39.000 0.021 0.000 0.992 241 F HN -0.004 nan 8.300 nan 0.000 0.511 242 N N 0.459 119.173 118.700 0.023 0.000 2.741 242 N HA -0.245 4.490 4.740 -0.008 0.000 0.251 242 N C 0.604 176.112 175.510 -0.003 0.000 1.112 242 N CA 1.007 54.048 53.050 -0.014 0.000 0.750 242 N CB -1.067 37.426 38.487 0.010 0.000 1.119 242 N HN 0.417 nan 8.380 nan 0.000 0.561 243 M N -0.919 118.690 119.600 0.015 0.000 2.495 243 M HA 0.238 4.713 4.480 -0.008 0.000 0.237 243 M C 1.388 177.655 176.300 -0.055 0.000 1.131 243 M CA 0.715 56.026 55.300 0.018 0.000 1.032 243 M CB 0.186 32.839 32.600 0.088 0.000 1.513 243 M HN 0.383 nan 8.290 nan 0.000 0.488 244 G N 0.906 109.595 108.800 -0.184 0.000 2.615 244 G HA2 -0.217 3.739 3.960 -0.008 0.000 0.218 244 G HA3 -0.217 3.739 3.960 -0.008 0.000 0.218 244 G C -0.880 173.779 174.900 -0.402 0.000 1.339 244 G CA -0.956 43.944 45.100 -0.334 0.000 0.884 244 G HN 0.212 nan 8.290 nan 0.000 0.559 245 F N 0.991 120.966 119.950 0.041 0.000 2.425 245 F HA 0.569 5.092 4.527 -0.008 0.000 0.331 245 F C 1.395 177.219 175.800 0.040 0.000 1.085 245 F CA 0.779 58.802 58.000 0.038 0.000 1.028 245 F CB 1.704 40.721 39.000 0.029 0.000 1.177 245 F HN 1.883 nan 8.300 nan 0.000 0.487 246 G N 1.137 110.077 108.800 0.233 0.000 2.160 246 G HA2 -0.194 3.762 3.960 -0.008 0.000 0.251 246 G HA3 -0.194 3.762 3.960 -0.008 0.000 0.251 246 G C -0.607 174.358 174.900 0.108 0.000 1.008 246 G CA -0.085 45.106 45.100 0.151 0.000 0.724 246 G HN 0.571 nan 8.290 nan 0.000 0.514 247 V N 0.853 120.823 119.914 0.093 0.000 2.432 247 V HA 0.386 4.501 4.120 -0.008 0.000 0.275 247 V C 0.424 176.558 176.094 0.066 0.000 1.043 247 V CA -0.818 61.524 62.300 0.070 0.000 0.925 247 V CB 1.785 33.644 31.823 0.061 0.000 0.985 247 V HN 0.349 nan 8.190 nan 0.000 0.466 248 D N 4.318 124.749 120.400 0.052 0.000 2.344 248 D HA 0.130 4.765 4.640 -0.008 0.000 0.253 248 D C 0.526 176.836 176.300 0.015 0.000 1.255 248 D CA -0.051 53.972 54.000 0.038 0.000 0.894 248 D CB 1.519 42.343 40.800 0.041 0.000 1.067 248 D HN 0.467 nan 8.370 nan 0.000 0.492 249 V N 1.505 121.431 119.914 0.021 0.000 3.006 249 V HA 0.149 4.264 4.120 -0.008 0.000 0.357 249 V C 1.544 177.591 176.094 -0.077 0.000 1.377 249 V CA -0.279 62.019 62.300 -0.003 0.000 1.198 249 V CB -0.115 31.798 31.823 0.151 0.000 1.216 249 V HN 0.349 nan 8.190 nan 0.000 0.520 250 T N 2.021 116.503 114.554 -0.120 0.000 2.624 250 T HA -0.162 4.184 4.350 -0.008 0.000 0.268 250 T C 1.916 176.333 174.700 -0.472 0.000 1.041 250 T CA 2.565 64.489 62.100 -0.294 0.000 1.159 250 T CB -0.551 68.209 68.868 -0.181 0.000 0.863 250 T HN 0.736 nan 8.240 nan 0.000 0.434 251 G N 1.071 109.733 108.800 -0.229 0.000 2.421 251 G HA2 -0.125 3.830 3.960 -0.008 0.000 0.217 251 G HA3 -0.125 3.830 3.960 -0.008 0.000 0.217 251 G C 1.603 176.419 174.900 -0.139 0.000 1.143 251 G CA 0.451 45.482 45.100 -0.114 0.000 0.784 251 G HN 0.438 nan 8.290 nan 0.000 0.541 252 K N -0.087 120.163 120.400 -0.250 0.000 2.097 252 K HA 0.077 4.393 4.320 -0.008 0.000 0.205 252 K C 2.372 178.814 176.600 -0.263 0.000 1.050 252 K CA 0.698 56.735 56.287 -0.417 0.000 0.938 252 K CB -0.197 31.767 32.500 -0.893 0.000 0.718 252 K HN 0.313 nan 8.250 nan 0.000 0.442 253 I N 0.268 120.770 120.570 -0.113 0.000 2.163 253 I HA -0.314 3.851 4.170 -0.008 0.000 0.243 253 I C 2.004 178.161 176.117 0.066 0.000 1.085 253 I CA 1.344 62.678 61.300 0.056 0.000 1.347 253 I CB -0.385 37.595 38.000 -0.034 0.000 1.044 253 I HN 0.100 nan 8.210 nan 0.000 0.408 254 Y N 1.047 121.355 120.300 0.014 0.000 2.165 254 Y HA -0.235 4.310 4.550 -0.008 0.000 0.286 254 Y C 2.936 178.834 175.900 -0.003 0.000 1.155 254 Y CA 1.385 59.486 58.100 0.001 0.000 1.164 254 Y CB -1.741 36.721 38.460 0.003 0.000 0.978 254 Y HN 0.167 nan 8.280 nan 0.000 0.513 255 T N 0.004 114.637 114.554 0.132 0.000 2.746 255 T HA -0.191 4.154 4.350 -0.008 0.000 0.267 255 T C 2.249 176.984 174.700 0.059 0.000 1.039 255 T CA 1.470 63.603 62.100 0.054 0.000 1.142 255 T CB -0.643 68.213 68.868 -0.020 0.000 0.866 255 T HN 0.421 nan 8.240 nan 0.000 0.444 256 A N 1.177 124.037 122.820 0.066 0.000 1.933 256 A HA 0.009 4.324 4.320 -0.008 0.000 0.218 256 A C 2.301 179.978 177.584 0.155 0.000 1.175 256 A CA 1.180 53.287 52.037 0.115 0.000 0.628 256 A CB -0.846 18.275 19.000 0.202 0.000 0.814 256 A HN 0.480 nan 8.150 nan 0.000 0.444 257 L N -1.106 120.219 121.223 0.170 0.000 2.046 257 L HA -0.198 4.137 4.340 -0.008 0.000 0.208 257 L C 2.881 179.919 176.870 0.280 0.000 1.077 257 L CA 1.415 56.398 54.840 0.238 0.000 0.747 257 L CB -0.487 41.627 42.059 0.092 0.000 0.896 257 L HN 0.360 nan 8.230 nan 0.000 0.432 258 R N -0.229 120.366 120.500 0.158 0.000 2.081 258 R HA -0.176 4.159 4.340 -0.008 0.000 0.235 258 R C 2.258 178.607 176.300 0.082 0.000 1.131 258 R CA 1.371 57.533 56.100 0.104 0.000 0.960 258 R CB -0.316 30.018 30.300 0.056 0.000 0.856 258 R HN 0.511 nan 8.270 nan 0.000 0.436 259 Q N 0.361 120.208 119.800 0.078 0.000 2.291 259 Q HA -0.064 4.272 4.340 -0.008 0.000 0.205 259 Q C 1.983 178.008 176.000 0.041 0.000 0.970 259 Q CA 0.831 56.663 55.803 0.048 0.000 0.876 259 Q CB 0.063 28.827 28.738 0.044 0.000 0.935 259 Q HN 0.370 nan 8.270 nan 0.000 0.455 260 L N -0.992 120.280 121.223 0.082 0.000 2.478 260 L HA 0.035 4.370 4.340 -0.008 0.000 0.223 260 L C 1.197 177.987 176.870 -0.134 0.000 1.140 260 L CA 0.655 55.507 54.840 0.020 0.000 0.842 260 L CB 0.023 42.163 42.059 0.135 0.000 0.953 260 L HN 0.426 nan 8.230 nan 0.000 0.452 261 G N -1.048 107.702 108.800 -0.084 0.000 2.148 261 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.203 261 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.203 261 G C 0.117 174.893 174.900 -0.208 0.000 0.993 261 G CA -0.683 44.327 45.100 -0.150 0.000 0.661 261 G HN 0.088 nan 8.290 nan 0.000 0.518 262 F N 1.476 121.394 119.950 -0.053 0.000 2.553 262 F HA 0.288 4.810 4.527 -0.008 0.000 0.356 262 F C 1.591 177.308 175.800 -0.138 0.000 1.142 262 F CA 0.494 58.443 58.000 -0.085 0.000 1.322 262 F CB 0.587 39.550 39.000 -0.062 0.000 1.126 262 F HN -0.003 nan 8.300 nan 0.000 0.599 263 D N 0.654 121.025 120.400 -0.048 0.000 2.249 263 D HA -0.015 4.620 4.640 -0.008 0.000 0.205 263 D C 0.421 176.593 176.300 -0.212 0.000 0.962 263 D CA 1.192 55.060 54.000 -0.219 0.000 0.860 263 D CB 0.303 40.741 40.800 -0.603 0.000 0.955 263 D HN 0.207 nan 8.370 nan 0.000 0.505 264 K N 0.439 120.693 120.400 -0.243 0.000 2.525 264 K HA 0.305 4.621 4.320 -0.008 0.000 0.254 264 K C -1.693 174.619 176.600 -0.479 0.000 0.934 264 K CA -0.436 55.594 56.287 -0.428 0.000 0.802 264 K CB 1.922 34.049 32.500 -0.622 0.000 1.295 264 K HN -0.280 nan 8.250 nan 0.000 0.433 265 I N 5.923 126.188 120.570 -0.508 0.000 2.371 265 I HA 0.342 4.507 4.170 -0.008 0.000 0.282 265 I C -0.488 175.448 176.117 -0.302 0.000 1.031 265 I CA -0.459 60.639 61.300 -0.336 0.000 1.180 265 I CB -0.435 37.435 38.000 -0.217 0.000 1.336 265 I HN 0.453 nan 8.210 nan 0.000 0.467 266 F N 3.323 123.216 119.950 -0.095 0.000 2.656 266 F HA 0.597 5.119 4.527 -0.008 0.000 0.394 266 F C 0.569 176.330 175.800 -0.065 0.000 1.168 266 F CA -1.066 56.902 58.000 -0.053 0.000 1.135 266 F CB 0.690 39.766 39.000 0.127 0.000 1.480 266 F HN 0.282 nan 8.300 nan 0.000 0.500 267 D N 0.160 120.646 120.400 0.143 0.000 2.977 267 D HA 0.245 4.880 4.640 -0.008 0.000 0.220 267 D C 0.510 176.713 176.300 -0.162 0.000 1.267 267 D CA -0.209 53.809 54.000 0.030 0.000 0.884 267 D CB 1.925 42.868 40.800 0.238 0.000 1.667 267 D HN 0.159 nan 8.370 nan 0.000 0.536 268 I N 2.705 123.091 120.570 -0.307 0.000 2.756 268 I HA -0.147 4.018 4.170 -0.008 0.000 0.262 268 I C 1.759 177.764 176.117 -0.187 0.000 1.225 268 I CA 0.822 61.932 61.300 -0.317 0.000 1.472 268 I CB -0.892 36.935 38.000 -0.287 0.000 1.094 268 I HN 0.414 nan 8.210 nan 0.000 0.454 269 N N 0.466 119.028 118.700 -0.229 0.000 2.289 269 N HA -0.229 4.506 4.740 -0.008 0.000 0.184 269 N C 1.911 177.385 175.510 -0.059 0.000 1.016 269 N CA 0.737 53.602 53.050 -0.309 0.000 0.872 269 N CB -0.205 37.828 38.487 -0.757 0.000 0.973 269 N HN 0.267 nan 8.380 nan 0.000 0.433 270 F N 1.693 121.638 119.950 -0.010 0.000 2.146 270 F HA -0.024 4.498 4.527 -0.008 0.000 0.298 270 F C 2.312 178.150 175.800 0.063 0.000 1.096 270 F CA 1.375 59.426 58.000 0.084 0.000 1.275 270 F CB -0.500 38.596 39.000 0.160 0.000 1.008 270 F HN -0.104 nan 8.300 nan 0.000 0.480 271 G N -0.207 108.750 108.800 0.261 0.000 2.432 271 G HA2 -0.241 3.715 3.960 -0.008 0.000 0.219 271 G HA3 -0.241 3.715 3.960 -0.008 0.000 0.219 271 G C 1.789 176.618 174.900 -0.119 0.000 1.135 271 G CA 0.737 45.918 45.100 0.136 0.000 0.767 271 G HN 0.604 nan 8.290 nan 0.000 0.550 272 A N 1.190 123.814 122.820 -0.326 0.000 1.877 272 A HA -0.070 4.245 4.320 -0.008 0.000 0.216 272 A C 2.105 179.387 177.584 -0.504 0.000 1.186 272 A CA 2.058 53.623 52.037 -0.787 0.000 0.620 272 A CB -0.425 17.676 19.000 -1.499 0.000 0.822 272 A HN 0.272 nan 8.150 nan 0.000 0.443 273 D N -0.339 119.858 120.400 -0.338 0.000 2.144 273 D HA -0.140 4.495 4.640 -0.008 0.000 0.199 273 D C 2.043 178.254 176.300 -0.149 0.000 0.984 273 D CA 1.424 55.303 54.000 -0.203 0.000 0.834 273 D CB -0.353 40.331 40.800 -0.194 0.000 0.955 273 D HN 0.523 nan 8.370 nan 0.000 0.465 274 M N 0.144 119.630 119.600 -0.191 0.000 2.086 274 M HA -0.130 4.345 4.480 -0.008 0.000 0.261 274 M C 2.298 178.608 176.300 0.015 0.000 1.067 274 M CA 1.276 56.540 55.300 -0.060 0.000 1.116 274 M CB -0.529 32.025 32.600 -0.076 0.000 1.348 274 M HN -0.096 nan 8.290 nan 0.000 0.407 275 T N 1.242 115.805 114.554 0.014 0.000 2.720 275 T HA -0.122 4.223 4.350 -0.008 0.000 0.268 275 T C 1.782 176.550 174.700 0.113 0.000 1.037 275 T CA 1.174 63.326 62.100 0.087 0.000 1.144 275 T CB -0.179 68.791 68.868 0.169 0.000 0.864 275 T HN 0.171 nan 8.240 nan 0.000 0.444 276 I N 1.086 121.731 120.570 0.124 0.000 2.252 276 I HA -0.092 4.073 4.170 -0.008 0.000 0.245 276 I C 2.405 178.563 176.117 0.069 0.000 1.102 276 I CA 1.217 62.587 61.300 0.116 0.000 1.385 276 I CB -1.075 37.002 38.000 0.128 0.000 1.064 276 I HN 0.283 nan 8.210 nan 0.000 0.414 277 M N 0.229 119.864 119.600 0.058 0.000 2.082 277 M HA -0.216 4.260 4.480 -0.008 0.000 0.258 277 M C 2.122 178.474 176.300 0.088 0.000 1.069 277 M CA 1.704 57.042 55.300 0.064 0.000 1.102 277 M CB -1.037 31.472 32.600 -0.152 0.000 1.336 277 M HN 0.240 nan 8.290 nan 0.000 0.404 278 E N -0.318 119.931 120.200 0.080 0.000 2.072 278 E HA -0.163 4.182 4.350 -0.008 0.000 0.190 278 E C 1.886 178.514 176.600 0.047 0.000 0.982 278 E CA 1.070 57.525 56.400 0.093 0.000 0.803 278 E CB -0.331 29.409 29.700 0.067 0.000 0.755 278 E HN 0.623 nan 8.360 nan 0.000 0.453 279 E N 0.608 120.822 120.200 0.024 0.000 2.112 279 E HA -0.040 4.305 4.350 -0.008 0.000 0.190 279 E C 1.992 178.542 176.600 -0.084 0.000 0.979 279 E CA 0.754 57.142 56.400 -0.020 0.000 0.814 279 E CB 0.041 29.757 29.700 0.026 0.000 0.762 279 E HN 0.151 nan 8.360 nan 0.000 0.460 280 A N 0.292 123.078 122.820 -0.055 0.000 1.902 280 A HA -0.167 4.149 4.320 -0.008 0.000 0.217 280 A C 2.366 179.986 177.584 0.060 0.000 1.181 280 A CA 1.968 53.943 52.037 -0.105 0.000 0.623 280 A CB -0.982 17.880 19.000 -0.231 0.000 0.818 280 A HN 0.312 nan 8.150 nan 0.000 0.443 281 T N -0.556 114.108 114.554 0.183 0.000 2.720 281 T HA -0.169 4.176 4.350 -0.008 0.000 0.268 281 T C 1.860 176.583 174.700 0.038 0.000 1.037 281 T CA 1.624 63.797 62.100 0.120 0.000 1.144 281 T CB -0.214 68.682 68.868 0.048 0.000 0.864 281 T HN 0.724 nan 8.240 nan 0.000 0.444 282 E N 0.300 120.514 120.200 0.024 0.000 2.106 282 E HA -0.126 4.220 4.350 -0.008 0.000 0.192 282 E C 2.161 178.737 176.600 -0.040 0.000 0.984 282 E CA 0.729 57.136 56.400 0.012 0.000 0.806 282 E CB -0.159 29.555 29.700 0.022 0.000 0.750 282 E HN 0.283 nan 8.360 nan 0.000 0.458 283 L N 0.454 121.604 121.223 -0.121 0.000 2.046 283 L HA -0.135 4.200 4.340 -0.008 0.000 0.208 283 L C 2.207 179.015 176.870 -0.104 0.000 1.077 283 L CA 1.343 56.075 54.840 -0.179 0.000 0.747 283 L CB -0.450 41.356 42.059 -0.421 0.000 0.896 283 L HN 0.038 nan 8.230 nan 0.000 0.432 284 V N -0.326 119.541 119.914 -0.079 0.000 2.407 284 V HA -0.261 3.855 4.120 -0.008 0.000 0.248 284 V C 2.674 178.752 176.094 -0.027 0.000 1.055 284 V CA 1.587 63.856 62.300 -0.051 0.000 1.049 284 V CB -0.676 31.149 31.823 0.004 0.000 0.662 284 V HN 0.525 nan 8.190 nan 0.000 0.455 285 Q N -0.071 119.716 119.800 -0.021 0.000 2.084 285 Q HA -0.157 4.179 4.340 -0.008 0.000 0.202 285 Q C 2.419 178.405 176.000 -0.023 0.000 0.978 285 Q CA 1.475 57.267 55.803 -0.019 0.000 0.844 285 Q CB -0.362 28.367 28.738 -0.015 0.000 0.898 285 Q HN 0.597 nan 8.270 nan 0.000 0.426 286 R N 0.083 120.566 120.500 -0.028 0.000 2.096 286 R HA -0.044 4.291 4.340 -0.008 0.000 0.235 286 R C 2.423 178.729 176.300 0.011 0.000 1.127 286 R CA 0.934 56.985 56.100 -0.082 0.000 0.968 286 R CB -0.317 29.932 30.300 -0.085 0.000 0.861 286 R HN 0.243 nan 8.270 nan 0.000 0.440 287 I N 0.907 121.550 120.570 0.120 0.000 2.179 287 I HA -0.273 3.892 4.170 -0.008 0.000 0.242 287 I C 2.027 178.230 176.117 0.142 0.000 1.088 287 I CA 1.500 62.918 61.300 0.197 0.000 1.357 287 I CB -0.283 37.684 38.000 -0.055 0.000 1.051 287 I HN 0.217 nan 8.210 nan 0.000 0.409 288 E N 0.707 120.940 120.200 0.056 0.000 2.160 288 E HA -0.195 4.150 4.350 -0.008 0.000 0.195 288 E C 1.255 177.876 176.600 0.035 0.000 0.991 288 E CA 0.983 57.408 56.400 0.042 0.000 0.810 288 E CB -0.139 29.568 29.700 0.011 0.000 0.742 288 E HN 0.494 nan 8.360 nan 0.000 0.466 289 N N 0.794 119.498 118.700 0.007 0.000 2.336 289 N HA 0.000 4.735 4.740 -0.008 0.000 0.189 289 N C -0.389 175.102 175.510 -0.031 0.000 1.113 289 N CA 0.128 53.164 53.050 -0.023 0.000 0.858 289 N CB 0.295 38.747 38.487 -0.057 0.000 0.970 289 N HN 0.082 nan 8.380 nan 0.000 0.471 290 N N 0.599 119.316 118.700 0.028 0.000 2.735 290 N HA -0.168 4.567 4.740 -0.008 0.000 0.248 290 N C 0.527 175.925 175.510 -0.188 0.000 1.083 290 N CA 1.300 54.412 53.050 0.103 0.000 0.703 290 N CB -1.283 37.274 38.487 0.117 0.000 1.005 290 N HN 0.535 nan 8.380 nan 0.000 0.550 291 G N -1.362 107.025 108.800 -0.689 0.000 2.331 291 G HA2 0.020 3.975 3.960 -0.008 0.000 0.479 291 G HA3 0.020 3.975 3.960 -0.008 0.000 0.479 291 G C -3.205 171.388 174.900 -0.512 0.000 1.262 291 G CA -0.640 43.783 45.100 -1.129 0.000 1.029 291 G HN 0.094 nan 8.290 nan 0.000 0.487 292 P HA 0.656 nan 4.420 nan 0.000 0.275 292 P C -0.871 176.247 177.300 -0.303 0.000 1.227 292 P CA -0.101 62.836 63.100 -0.271 0.000 0.781 292 P CB 0.360 32.029 31.700 -0.051 0.000 0.906 293 F N 2.228 122.245 119.950 0.111 0.000 2.561 293 F HA 0.517 5.039 4.527 -0.009 0.000 0.321 293 F C -1.934 173.911 175.800 0.074 0.000 1.065 293 F CA -2.551 55.504 58.000 0.092 0.000 0.934 293 F CB 0.552 39.599 39.000 0.078 0.000 1.215 293 F HN 0.182 nan 8.300 nan 0.000 0.471 294 P HA 0.272 nan 4.420 nan 0.000 0.276 294 P C -0.799 176.581 177.300 0.134 0.000 1.244 294 P CA -0.614 62.567 63.100 0.135 0.000 0.801 294 P CB 0.782 32.312 31.700 -0.284 0.000 1.006 295 M N 2.046 121.773 119.600 0.212 0.000 2.146 295 M HA 0.384 4.859 4.480 -0.008 0.000 0.357 295 M C -1.282 175.128 176.300 0.183 0.000 1.261 295 M CA -0.266 55.195 55.300 0.268 0.000 1.106 295 M CB 0.004 32.785 32.600 0.302 0.000 1.612 295 M HN 0.113 nan 8.290 nan 0.000 0.470 296 F N 2.006 122.138 119.950 0.302 0.000 2.425 296 F HA 0.427 4.951 4.527 -0.005 0.000 0.331 296 F C 0.937 176.908 175.800 0.285 0.000 1.085 296 F CA -0.584 57.556 58.000 0.232 0.000 1.028 296 F CB 1.548 40.755 39.000 0.346 0.000 1.177 296 F HN 0.590 nan 8.300 nan 0.000 0.487 297 T N -1.562 113.183 114.554 0.319 0.000 2.855 297 T HA 0.234 4.579 4.350 -0.008 0.000 0.314 297 T C 0.651 175.619 174.700 0.447 0.000 1.077 297 T CA -0.035 62.244 62.100 0.299 0.000 1.095 297 T CB 0.836 69.744 68.868 0.066 0.000 0.987 297 T HN 0.704 nan 8.240 nan 0.000 0.546 298 S N -1.666 114.238 115.700 0.340 0.000 2.937 298 S HA 0.106 4.571 4.470 -0.008 0.000 0.252 298 S C 1.527 176.271 174.600 0.240 0.000 1.022 298 S CA -0.116 58.272 58.200 0.313 0.000 1.079 298 S CB -1.055 62.335 63.200 0.317 0.000 1.035 298 S HN 0.994 nan 8.310 nan 0.000 0.594 299 C N -0.273 119.156 119.300 0.215 0.000 2.563 299 C HA 0.482 4.937 4.460 -0.008 0.000 0.268 299 C C 1.234 176.306 174.990 0.137 0.000 1.365 299 C CA -0.680 58.438 59.018 0.167 0.000 1.754 299 C CB -1.890 25.951 27.740 0.167 0.000 1.932 299 C HN 0.721 nan 8.230 nan 0.000 0.536 300 C N 4.141 123.537 119.300 0.160 0.000 2.246 300 C HA 0.514 4.970 4.460 -0.008 0.000 0.329 300 C C -0.587 174.462 174.990 0.100 0.000 1.221 300 C CA -1.698 57.394 59.018 0.123 0.000 1.697 300 C CB 0.265 28.077 27.740 0.120 0.000 2.312 300 C HN 0.483 nan 8.230 nan 0.000 0.509 301 P HA 0.025 nan 4.420 nan 0.000 0.223 301 P C 1.499 178.782 177.300 -0.028 0.000 1.151 301 P CA 1.606 64.713 63.100 0.011 0.000 0.787 301 P CB 0.021 31.759 31.700 0.063 0.000 0.788 302 G N -0.264 108.539 108.800 0.006 0.000 2.404 302 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.215 302 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.215 302 G C 1.569 176.486 174.900 0.030 0.000 1.174 302 G CA 0.375 45.473 45.100 -0.003 0.000 0.780 302 G HN 0.314 nan 8.290 nan 0.000 0.537 303 W N 1.170 122.399 121.300 -0.118 0.000 2.358 303 W HA -0.135 4.520 4.660 -0.007 0.000 0.303 303 W C 1.977 178.408 176.519 -0.147 0.000 1.208 303 W CA 1.304 58.564 57.345 -0.143 0.000 1.274 303 W CB -0.280 29.093 29.460 -0.145 0.000 1.138 303 W HN 0.094 nan 8.180 nan 0.000 0.515 304 V N 2.149 121.760 119.914 -0.505 0.000 2.332 304 V HA -0.321 3.794 4.120 -0.008 0.000 0.248 304 V C 2.634 178.397 176.094 -0.551 0.000 1.055 304 V CA 2.334 64.183 62.300 -0.751 0.000 1.038 304 V CB -0.966 30.474 31.823 -0.638 0.000 0.651 304 V HN 0.187 nan 8.190 nan 0.000 0.450 305 R N -0.546 119.765 120.500 -0.314 0.000 2.092 305 R HA -0.201 4.135 4.340 -0.008 0.000 0.231 305 R C 2.444 178.659 176.300 -0.142 0.000 1.119 305 R CA 1.663 57.631 56.100 -0.220 0.000 0.970 305 R CB -0.328 29.855 30.300 -0.195 0.000 0.864 305 R HN 0.599 nan 8.270 nan 0.000 0.440 306 Q N 0.374 120.118 119.800 -0.093 0.000 2.096 306 Q HA -0.174 4.161 4.340 -0.008 0.000 0.204 306 Q C 2.023 178.035 176.000 0.019 0.000 0.982 306 Q CA 1.786 57.639 55.803 0.084 0.000 0.850 306 Q CB -0.074 28.715 28.738 0.086 0.000 0.901 306 Q HN 0.375 nan 8.270 nan 0.000 0.422 307 A N 0.762 123.332 122.820 -0.416 0.000 1.902 307 A HA -0.235 4.081 4.320 -0.008 0.000 0.217 307 A C 1.795 179.257 177.584 -0.205 0.000 1.181 307 A CA 1.702 53.477 52.037 -0.436 0.000 0.623 307 A CB -0.580 17.796 19.000 -1.039 0.000 0.818 307 A HN 0.528 nan 8.150 nan 0.000 0.443 308 E N -0.249 119.800 120.200 -0.251 0.000 2.085 308 E HA -0.184 4.162 4.350 -0.008 0.000 0.194 308 E C 1.527 178.050 176.600 -0.128 0.000 0.994 308 E CA 1.329 57.634 56.400 -0.160 0.000 0.801 308 E CB -0.150 29.458 29.700 -0.153 0.000 0.743 308 E HN 0.558 nan 8.360 nan 0.000 0.453 309 N N -0.952 117.664 118.700 -0.141 0.000 2.395 309 N HA -0.032 4.703 4.740 -0.008 0.000 0.175 309 N C 0.742 175.982 175.510 -0.449 0.000 1.029 309 N CA 0.917 53.795 53.050 -0.287 0.000 0.897 309 N CB 0.261 38.549 38.487 -0.331 0.000 0.991 309 N HN 0.257 nan 8.380 nan 0.000 0.441 310 Y N -2.320 117.928 120.300 -0.087 0.000 2.441 310 Y HA 0.272 4.819 4.550 -0.006 0.000 0.266 310 Y C -0.246 175.322 175.900 -0.553 0.000 1.093 310 Y CA -0.212 57.743 58.100 -0.242 0.000 1.246 310 Y CB 0.643 39.051 38.460 -0.086 0.000 1.262 310 Y HN -0.123 nan 8.280 nan 0.000 0.518 311 Y N 0.747 121.111 120.300 0.107 0.000 2.501 311 Y HA 0.324 4.874 4.550 0.001 0.000 0.331 311 Y C -2.043 173.831 175.900 -0.043 0.000 0.950 311 Y CA -2.686 55.438 58.100 0.041 0.000 1.120 311 Y CB 0.438 38.922 38.460 0.041 0.000 1.154 311 Y HN -0.068 nan 8.280 nan 0.000 0.630 312 P HA -0.224 nan 4.420 nan 0.000 0.219 312 P C 1.189 178.510 177.300 0.035 0.000 1.146 312 P CA 1.564 64.666 63.100 0.004 0.000 0.808 312 P CB 0.396 32.089 31.700 -0.011 0.000 0.779 313 E N 0.588 120.831 120.200 0.072 0.000 2.409 313 E HA -0.116 4.229 4.350 -0.008 0.000 0.198 313 E C 1.696 178.352 176.600 0.094 0.000 1.024 313 E CA 0.751 57.203 56.400 0.086 0.000 0.861 313 E CB -0.902 28.862 29.700 0.107 0.000 0.788 313 E HN 0.338 nan 8.360 nan 0.000 0.521 314 L N 0.427 121.692 121.223 0.069 0.000 2.567 314 L HA 0.134 4.469 4.340 -0.008 0.000 0.225 314 L C 2.388 179.266 176.870 0.013 0.000 1.119 314 L CA -0.093 54.764 54.840 0.028 0.000 0.871 314 L CB -0.164 41.804 42.059 -0.152 0.000 1.036 314 L HN 0.049 nan 8.230 nan 0.000 0.459 315 L N 0.097 121.320 121.223 0.001 0.000 2.079 315 L HA -0.255 4.080 4.340 -0.008 0.000 0.210 315 L C 2.283 179.220 176.870 0.111 0.000 1.081 315 L CA 1.411 56.265 54.840 0.023 0.000 0.752 315 L CB -0.578 41.504 42.059 0.037 0.000 0.896 315 L HN 0.452 nan 8.230 nan 0.000 0.433 316 N N 0.102 118.869 118.700 0.112 0.000 2.512 316 N HA -0.120 4.616 4.740 -0.008 0.000 0.183 316 N C 1.158 176.768 175.510 0.167 0.000 1.073 316 N CA 0.458 53.583 53.050 0.125 0.000 0.911 316 N CB 0.108 38.652 38.487 0.095 0.000 0.964 316 N HN 0.487 nan 8.380 nan 0.000 0.447 317 N N 0.286 119.120 118.700 0.223 0.000 2.412 317 N HA -0.001 4.734 4.740 -0.008 0.000 0.184 317 N C -0.347 175.411 175.510 0.414 0.000 1.101 317 N CA -0.071 53.180 53.050 0.335 0.000 0.881 317 N CB 0.464 39.247 38.487 0.494 0.000 0.969 317 N HN 0.091 nan 8.380 nan 0.000 0.459 318 L N 1.311 122.735 121.223 0.335 0.000 2.456 318 L HA 0.019 4.355 4.340 -0.008 0.000 0.272 318 L C 1.048 178.099 176.870 0.302 0.000 1.189 318 L CA 0.385 55.441 54.840 0.360 0.000 0.846 318 L CB 0.703 42.927 42.059 0.276 0.000 1.111 318 L HN -0.101 nan 8.230 nan 0.000 0.475 319 S N 1.077 116.960 115.700 0.305 0.000 2.563 319 S HA -0.037 4.428 4.470 -0.008 0.000 0.294 319 S C 1.354 176.050 174.600 0.159 0.000 1.279 319 S CA 0.169 58.493 58.200 0.207 0.000 1.069 319 S CB 0.345 63.669 63.200 0.208 0.000 0.828 319 S HN 0.784 nan 8.310 nan 0.000 0.497 320 S N 4.171 119.915 115.700 0.073 0.000 2.522 320 S HA 0.225 4.690 4.470 -0.008 0.000 0.227 320 S C 0.816 175.317 174.600 -0.165 0.000 0.986 320 S CA 0.152 58.367 58.200 0.024 0.000 0.929 320 S CB -0.445 62.816 63.200 0.102 0.000 0.769 320 S HN 1.056 nan 8.310 nan 0.000 0.529 321 A N 2.068 124.734 122.820 -0.257 0.000 2.540 321 A HA 0.282 4.597 4.320 -0.008 0.000 0.239 321 A C 0.428 177.998 177.584 -0.024 0.000 1.061 321 A CA -0.204 51.660 52.037 -0.287 0.000 0.758 321 A CB -0.006 18.909 19.000 -0.142 0.000 0.991 321 A HN 0.516 nan 8.150 nan 0.000 0.502 322 K N 1.482 121.891 120.400 0.015 0.000 2.380 322 K HA 0.199 4.515 4.320 -0.008 0.000 0.267 322 K C 0.999 177.653 176.600 0.091 0.000 0.990 322 K CA 0.422 56.756 56.287 0.077 0.000 0.946 322 K CB 0.415 32.962 32.500 0.077 0.000 0.937 322 K HN 0.918 nan 8.250 nan 0.000 0.491 323 S N 1.854 117.616 115.700 0.103 0.000 2.580 323 S HA 0.043 4.508 4.470 -0.008 0.000 0.266 323 S C -1.880 172.786 174.600 0.111 0.000 1.354 323 S CA -1.108 57.166 58.200 0.123 0.000 1.008 323 S CB 0.728 63.994 63.200 0.110 0.000 0.898 323 S HN 0.354 nan 8.310 nan 0.000 0.555 324 P HA -0.209 nan 4.420 nan 0.000 0.216 324 P C 1.790 179.148 177.300 0.097 0.000 1.154 324 P CA 1.698 64.839 63.100 0.068 0.000 0.865 324 P CB -0.033 31.663 31.700 -0.007 0.000 0.789 325 Q N -0.688 119.155 119.800 0.070 0.000 2.020 325 Q HA -0.248 4.088 4.340 -0.008 0.000 0.202 325 Q C 2.058 178.140 176.000 0.135 0.000 0.982 325 Q CA 1.556 57.403 55.803 0.074 0.000 0.838 325 Q CB -0.366 28.393 28.738 0.035 0.000 0.899 325 Q HN 0.179 nan 8.270 nan 0.000 0.423 326 Q N 0.122 119.979 119.800 0.094 0.000 2.187 326 Q HA -0.015 4.320 4.340 -0.008 0.000 0.199 326 Q C 2.059 178.121 176.000 0.104 0.000 0.957 326 Q CA 0.706 56.554 55.803 0.074 0.000 0.857 326 Q CB -0.038 28.701 28.738 0.002 0.000 0.929 326 Q HN 0.506 nan 8.270 nan 0.000 0.453 327 I N 0.133 120.772 120.570 0.115 0.000 2.252 327 I HA -0.246 3.919 4.170 -0.008 0.000 0.245 327 I C 2.079 178.279 176.117 0.138 0.000 1.102 327 I CA 0.680 62.039 61.300 0.098 0.000 1.385 327 I CB -0.058 37.984 38.000 0.069 0.000 1.064 327 I HN 0.053 nan 8.210 nan 0.000 0.414 328 F N 1.382 121.370 119.950 0.064 0.000 2.069 328 F HA -0.162 4.360 4.527 -0.008 0.000 0.298 328 F C 2.252 178.109 175.800 0.096 0.000 1.113 328 F CA 1.966 60.026 58.000 0.102 0.000 1.214 328 F CB -0.981 38.074 39.000 0.092 0.000 0.978 328 F HN 0.053 nan 8.300 nan 0.000 0.474 329 G N -0.848 108.122 108.800 0.285 0.000 2.446 329 G HA2 -0.277 3.678 3.960 -0.008 0.000 0.217 329 G HA3 -0.277 3.678 3.960 -0.008 0.000 0.217 329 G C 1.629 176.571 174.900 0.071 0.000 1.168 329 G CA 1.462 46.667 45.100 0.174 0.000 0.771 329 G HN 0.409 nan 8.290 nan 0.000 0.551 330 T N 1.698 116.303 114.554 0.085 0.000 2.684 330 T HA -0.063 4.282 4.350 -0.008 0.000 0.267 330 T C 2.787 177.563 174.700 0.126 0.000 1.036 330 T CA 1.742 63.903 62.100 0.102 0.000 1.148 330 T CB -0.420 68.515 68.868 0.112 0.000 0.863 330 T HN 0.394 nan 8.240 nan 0.000 0.436 331 A N 1.700 124.583 122.820 0.105 0.000 1.969 331 A HA -0.066 4.250 4.320 -0.008 0.000 0.218 331 A C 2.539 180.142 177.584 0.032 0.000 1.169 331 A CA 1.930 54.068 52.037 0.168 0.000 0.635 331 A CB -0.809 18.292 19.000 0.169 0.000 0.810 331 A HN 0.601 nan 8.150 nan 0.000 0.445 332 S N -0.798 114.831 115.700 -0.118 0.000 2.474 332 S HA -0.072 4.393 4.470 -0.008 0.000 0.235 332 S C 1.386 176.047 174.600 0.101 0.000 0.997 332 S CA 1.272 59.431 58.200 -0.068 0.000 0.949 332 S CB -0.082 63.041 63.200 -0.127 0.000 0.766 332 S HN 0.393 nan 8.310 nan 0.000 0.517 333 K N 1.006 121.451 120.400 0.075 0.000 2.358 333 K HA 0.241 4.556 4.320 -0.008 0.000 0.197 333 K C 1.567 178.196 176.600 0.048 0.000 1.025 333 K CA 0.971 57.302 56.287 0.074 0.000 1.104 333 K CB 0.481 33.024 32.500 0.071 0.000 0.855 333 K HN 0.752 nan 8.250 nan 0.000 0.531 334 T N -3.276 111.299 114.554 0.035 0.000 3.400 334 T HA -0.003 4.343 4.350 -0.008 0.000 0.228 334 T C 1.747 176.271 174.700 -0.293 0.000 0.992 334 T CA -0.140 61.966 62.100 0.011 0.000 1.222 334 T CB -0.771 68.209 68.868 0.187 0.000 1.236 334 T HN -0.037 nan 8.240 nan 0.000 0.357 335 Y N 1.186 121.088 120.300 -0.663 0.000 2.181 335 Y HA -0.059 4.486 4.550 -0.008 0.000 0.288 335 Y C 2.403 178.020 175.900 -0.472 0.000 1.146 335 Y CA 1.313 58.770 58.100 -1.072 0.000 1.164 335 Y CB -0.727 37.286 38.460 -0.745 0.000 0.982 335 Y HN 0.374 nan 8.280 nan 0.000 0.515 336 Y N 1.205 121.236 120.300 -0.449 0.000 2.181 336 Y HA -0.021 4.524 4.550 -0.008 0.000 0.288 336 Y C -0.842 174.837 175.900 -0.369 0.000 1.146 336 Y CA 1.075 58.904 58.100 -0.451 0.000 1.164 336 Y CB -1.737 36.611 38.460 -0.187 0.000 0.982 336 Y HN 0.115 nan 8.280 nan 0.000 0.515 337 P HA -0.225 nan 4.420 nan 0.000 0.216 337 P C 1.983 179.054 177.300 -0.381 0.000 1.150 337 P CA 2.791 65.645 63.100 -0.410 0.000 0.843 337 P CB -0.325 31.243 31.700 -0.220 0.000 0.787 338 S N -0.498 114.968 115.700 -0.390 0.000 2.474 338 S HA -0.115 4.351 4.470 -0.008 0.000 0.235 338 S C 1.580 175.988 174.600 -0.320 0.000 0.997 338 S CA 1.018 59.039 58.200 -0.298 0.000 0.949 338 S CB -1.324 61.714 63.200 -0.270 0.000 0.766 338 S HN 0.341 nan 8.310 nan 0.000 0.517 339 I N -0.838 119.459 120.570 -0.455 0.000 4.025 339 I HA 0.449 4.615 4.170 -0.008 0.000 0.336 339 I C 1.198 177.135 176.117 -0.299 0.000 1.390 339 I CA 0.154 61.244 61.300 -0.349 0.000 1.099 339 I CB 0.597 38.339 38.000 -0.431 0.000 1.049 339 I HN 0.338 nan 8.210 nan 0.000 0.394 340 S N -0.651 114.817 115.700 -0.387 0.000 2.691 340 S HA 0.445 4.910 4.470 -0.008 0.000 0.258 340 S C 1.595 176.008 174.600 -0.312 0.000 1.078 340 S CA 0.517 58.481 58.200 -0.394 0.000 1.000 340 S CB 0.670 63.425 63.200 -0.741 0.000 0.942 340 S HN 0.749 nan 8.310 nan 0.000 0.521 341 G N 1.616 110.243 108.800 -0.288 0.000 2.176 341 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.253 341 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.253 341 G C -0.023 174.745 174.900 -0.221 0.000 0.979 341 G CA 0.198 45.172 45.100 -0.210 0.000 0.641 341 G HN 0.563 nan 8.290 nan 0.000 0.530 342 L N 1.403 122.434 121.223 -0.320 0.000 2.485 342 L HA 0.245 4.580 4.340 -0.008 0.000 0.275 342 L C 0.776 177.540 176.870 -0.176 0.000 1.207 342 L CA -0.319 54.352 54.840 -0.283 0.000 0.855 342 L CB 0.450 42.250 42.059 -0.431 0.000 1.114 342 L HN 0.195 nan 8.230 nan 0.000 0.485 343 D N 4.750 125.087 120.400 -0.105 0.000 2.417 343 D HA 0.057 4.692 4.640 -0.008 0.000 0.250 343 D C -1.656 174.622 176.300 -0.036 0.000 1.166 343 D CA -1.724 52.241 54.000 -0.059 0.000 0.881 343 D CB 1.606 42.388 40.800 -0.030 0.000 1.164 343 D HN 0.203 nan 8.370 nan 0.000 0.467 344 P HA -0.176 nan 4.420 nan 0.000 0.217 344 P C 1.091 178.415 177.300 0.041 0.000 1.148 344 P CA 1.722 64.825 63.100 0.006 0.000 0.828 344 P CB 0.022 31.727 31.700 0.008 0.000 0.783 345 K N -1.139 119.283 120.400 0.037 0.000 2.362 345 K HA -0.060 4.255 4.320 -0.008 0.000 0.200 345 K C 1.168 177.818 176.600 0.084 0.000 1.046 345 K CA 1.305 57.625 56.287 0.055 0.000 0.952 345 K CB -0.519 32.005 32.500 0.041 0.000 0.753 345 K HN 0.029 nan 8.250 nan 0.000 0.466 346 N N 0.859 119.608 118.700 0.082 0.000 2.280 346 N HA 0.050 4.786 4.740 -0.008 0.000 0.192 346 N C -0.549 175.075 175.510 0.190 0.000 1.109 346 N CA 0.058 53.179 53.050 0.118 0.000 0.855 346 N CB 0.613 39.147 38.487 0.078 0.000 0.974 346 N HN -0.033 nan 8.380 nan 0.000 0.482 347 V N 1.923 121.951 119.914 0.190 0.000 2.508 347 V HA 0.128 4.243 4.120 -0.008 0.000 0.281 347 V C -0.340 175.936 176.094 0.303 0.000 1.041 347 V CA -0.315 62.155 62.300 0.284 0.000 1.016 347 V CB 0.288 32.266 31.823 0.258 0.000 0.984 347 V HN 0.032 nan 8.190 nan 0.000 0.478 348 F N 3.896 123.958 119.950 0.187 0.000 2.427 348 F HA 0.522 5.045 4.527 -0.008 0.000 0.348 348 F C 0.330 176.239 175.800 0.181 0.000 1.125 348 F CA -0.177 57.914 58.000 0.151 0.000 0.989 348 F CB 1.546 40.617 39.000 0.118 0.000 1.165 348 F HN 0.457 nan 8.300 nan 0.000 0.442 349 T N 6.045 120.583 114.554 -0.027 0.000 2.758 349 T HA 0.537 4.882 4.350 -0.008 0.000 0.285 349 T C -0.721 174.018 174.700 0.065 0.000 0.981 349 T CA -0.499 61.671 62.100 0.117 0.000 0.965 349 T CB 1.193 70.152 68.868 0.152 0.000 0.927 349 T HN 0.286 nan 8.240 nan 0.000 0.448 350 V N 4.310 124.333 119.914 0.181 0.000 2.459 350 V HA 0.644 4.759 4.120 -0.008 0.000 0.295 350 V C 0.598 176.717 176.094 0.041 0.000 1.029 350 V CA -0.886 61.511 62.300 0.163 0.000 0.874 350 V CB 1.736 33.731 31.823 0.286 0.000 0.985 350 V HN 1.062 nan 8.190 nan 0.000 0.438 351 T N 1.671 116.238 114.554 0.021 0.000 2.940 351 T HA 0.785 5.130 4.350 -0.008 0.000 0.288 351 T C -0.708 173.963 174.700 -0.048 0.000 1.033 351 T CA -0.749 61.316 62.100 -0.058 0.000 1.033 351 T CB 1.863 70.692 68.868 -0.065 0.000 1.079 351 T HN 0.306 nan 8.240 nan 0.000 0.496 352 V N 3.701 123.564 119.914 -0.085 0.000 2.384 352 V HA 0.562 4.677 4.120 -0.008 0.000 0.287 352 V C -0.285 175.767 176.094 -0.070 0.000 1.020 352 V CA -0.703 61.557 62.300 -0.066 0.000 0.850 352 V CB 1.064 32.843 31.823 -0.074 0.000 0.987 352 V HN 0.875 nan 8.190 nan 0.000 0.436 353 M N 6.461 126.027 119.600 -0.057 0.000 2.530 353 M HA 0.469 4.944 4.480 -0.008 0.000 0.307 353 M C -2.360 173.908 176.300 -0.052 0.000 1.161 353 M CA -2.061 53.206 55.300 -0.055 0.000 0.903 353 M CB 2.875 35.445 32.600 -0.050 0.000 1.711 353 M HN 0.259 nan 8.290 nan 0.000 0.451 354 P HA 0.109 nan 4.420 nan 0.000 0.255 354 P C -0.080 177.188 177.300 -0.054 0.000 1.357 354 P CA 0.227 63.297 63.100 -0.050 0.000 0.839 354 P CB 0.029 31.703 31.700 -0.042 0.000 1.356 355 C N 0.217 119.485 119.300 -0.053 0.000 2.609 355 C HA 0.459 4.914 4.460 -0.008 0.000 0.313 355 C C 1.939 176.895 174.990 -0.057 0.000 1.175 355 C CA 0.016 59.004 59.018 -0.049 0.000 1.434 355 C CB 1.183 28.905 27.740 -0.031 0.000 2.005 355 C HN 0.288 nan 8.230 nan 0.000 0.471 356 T N 0.461 114.980 114.554 -0.058 0.000 3.009 356 T HA -0.041 4.305 4.350 -0.008 0.000 0.258 356 T C 1.727 176.412 174.700 -0.026 0.000 1.063 356 T CA 1.504 63.569 62.100 -0.059 0.000 1.139 356 T CB -0.196 68.631 68.868 -0.069 0.000 0.890 356 T HN 0.615 nan 8.240 nan 0.000 0.471 357 S N 0.780 116.473 115.700 -0.013 0.000 2.447 357 S HA -0.034 4.432 4.470 -0.008 0.000 0.233 357 S C 2.020 176.665 174.600 0.076 0.000 1.006 357 S CA 0.559 58.775 58.200 0.026 0.000 0.957 357 S CB -0.377 62.822 63.200 -0.000 0.000 0.773 357 S HN 0.298 nan 8.310 nan 0.000 0.507 358 K N 1.300 121.718 120.400 0.030 0.000 2.209 358 K HA -0.025 4.290 4.320 -0.008 0.000 0.204 358 K C 1.877 178.494 176.600 0.028 0.000 1.048 358 K CA 0.944 57.248 56.287 0.028 0.000 0.940 358 K CB -0.188 32.310 32.500 -0.003 0.000 0.729 358 K HN 0.440 nan 8.250 nan 0.000 0.451 359 K N -0.264 120.135 120.400 -0.001 0.000 2.057 359 K HA -0.111 4.205 4.320 -0.008 0.000 0.206 359 K C 2.029 178.692 176.600 0.106 0.000 1.050 359 K CA 1.088 57.367 56.287 -0.012 0.000 0.935 359 K CB -0.257 32.151 32.500 -0.154 0.000 0.715 359 K HN 0.018 nan 8.250 nan 0.000 0.439 360 F N 2.481 122.438 119.950 0.011 0.000 2.102 360 F HA -0.225 4.297 4.527 -0.008 0.000 0.298 360 F C 2.405 178.217 175.800 0.020 0.000 1.105 360 F CA 1.627 59.644 58.000 0.028 0.000 1.239 360 F CB -0.056 38.954 39.000 0.017 0.000 0.991 360 F HN 0.072 nan 8.300 nan 0.000 0.474 361 E N 0.164 120.459 120.200 0.158 0.000 2.070 361 E HA -0.276 4.069 4.350 -0.008 0.000 0.197 361 E C 2.236 178.798 176.600 -0.063 0.000 1.004 361 E CA 1.244 57.670 56.400 0.044 0.000 0.805 361 E CB -0.392 29.348 29.700 0.066 0.000 0.744 361 E HN 0.463 nan 8.360 nan 0.000 0.451 362 A N 0.703 123.511 122.820 -0.021 0.000 2.019 362 A HA -0.159 4.156 4.320 -0.008 0.000 0.219 362 A C 1.451 179.002 177.584 -0.055 0.000 1.164 362 A CA 1.674 53.698 52.037 -0.021 0.000 0.644 362 A CB -0.151 18.873 19.000 0.041 0.000 0.805 362 A HN 0.226 nan 8.150 nan 0.000 0.449 363 D N -0.568 119.776 120.400 -0.094 0.000 2.328 363 D HA 0.094 4.729 4.640 -0.008 0.000 0.221 363 D C 0.315 176.480 176.300 -0.226 0.000 1.072 363 D CA 0.018 53.939 54.000 -0.131 0.000 0.850 363 D CB -0.050 40.693 40.800 -0.094 0.000 0.922 363 D HN 0.347 nan 8.370 nan 0.000 0.516 364 R N 1.028 121.371 120.500 -0.261 0.000 2.484 364 R HA 0.051 4.386 4.340 -0.008 0.000 0.293 364 R C -1.434 174.807 176.300 -0.099 0.000 1.023 364 R CA -0.966 54.995 56.100 -0.230 0.000 1.037 364 R CB 0.521 30.713 30.300 -0.180 0.000 0.951 364 R HN -0.058 nan 8.270 nan 0.000 0.418 365 P HA -0.215 nan 4.420 nan 0.000 0.216 365 P C 0.425 177.747 177.300 0.036 0.000 1.154 365 P CA 1.447 64.544 63.100 -0.006 0.000 0.865 365 P CB 0.229 31.936 31.700 0.012 0.000 0.789 366 Q N -1.803 118.057 119.800 0.101 0.000 2.403 366 Q HA 0.118 4.454 4.340 -0.008 0.000 0.203 366 Q C 0.381 176.501 176.000 0.199 0.000 0.932 366 Q CA 0.215 56.120 55.803 0.171 0.000 0.945 366 Q CB -0.132 28.758 28.738 0.254 0.000 1.045 366 Q HN 0.267 nan 8.270 nan 0.000 0.511 367 M N 2.391 122.027 119.600 0.060 0.000 3.690 367 M HA 0.123 4.598 4.480 -0.008 0.000 0.209 367 M C -0.390 175.920 176.300 0.017 0.000 1.403 367 M CA 0.665 55.958 55.300 -0.012 0.000 1.621 367 M CB -1.147 31.371 32.600 -0.137 0.000 1.056 367 M HN 0.208 nan 8.290 nan 0.000 0.593 368 E N -0.242 119.992 120.200 0.056 0.000 2.416 368 E HA 0.659 5.004 4.350 -0.008 0.000 0.280 368 E C -1.470 175.165 176.600 0.058 0.000 1.055 368 E CA -1.155 55.271 56.400 0.044 0.000 0.825 368 E CB 2.366 32.082 29.700 0.027 0.000 1.312 368 E HN 0.145 nan 8.360 nan 0.000 0.452 369 K N 0.504 120.934 120.400 0.051 0.000 2.543 369 K HA 0.225 4.540 4.320 -0.008 0.000 0.255 369 K C -1.286 175.339 176.600 0.042 0.000 0.934 369 K CA -0.471 55.846 56.287 0.051 0.000 0.810 369 K CB 1.199 33.738 32.500 0.064 0.000 1.315 369 K HN 0.662 nan 8.250 nan 0.000 0.433 370 D N 2.600 123.021 120.400 0.035 0.000 2.772 370 D HA -0.185 4.450 4.640 -0.008 0.000 0.233 370 D C 0.622 176.938 176.300 0.028 0.000 1.143 370 D CA 1.956 55.974 54.000 0.030 0.000 0.700 370 D CB -1.195 39.625 40.800 0.033 0.000 1.076 370 D HN 1.077 nan 8.370 nan 0.000 0.430 371 G N -1.669 107.147 108.800 0.027 0.000 2.168 371 G HA2 -0.319 3.637 3.960 -0.008 0.000 0.263 371 G HA3 -0.319 3.637 3.960 -0.008 0.000 0.263 371 G C 0.035 174.950 174.900 0.025 0.000 0.977 371 G CA 0.482 45.596 45.100 0.024 0.000 0.659 371 G HN 0.393 nan 8.290 nan 0.000 0.533 372 L N 1.277 122.517 121.223 0.028 0.000 2.272 372 L HA 0.575 4.910 4.340 -0.008 0.000 0.289 372 L C 0.809 177.690 176.870 0.019 0.000 1.032 372 L CA -1.346 53.510 54.840 0.026 0.000 0.810 372 L CB 1.245 43.325 42.059 0.036 0.000 1.205 372 L HN 0.080 nan 8.230 nan 0.000 0.422 373 R N 2.085 122.583 120.500 -0.004 0.000 2.590 373 R HA 0.061 4.396 4.340 -0.008 0.000 0.274 373 R C 0.553 176.849 176.300 -0.006 0.000 1.061 373 R CA -0.383 55.707 56.100 -0.017 0.000 1.081 373 R CB 0.485 30.750 30.300 -0.058 0.000 0.984 373 R HN 0.493 nan 8.270 nan 0.000 0.448 374 D N 1.155 121.560 120.400 0.008 0.000 2.097 374 D HA -0.066 4.570 4.640 -0.008 0.000 0.195 374 D C 0.600 176.918 176.300 0.029 0.000 0.989 374 D CA 1.522 55.541 54.000 0.032 0.000 0.827 374 D CB 0.255 41.078 40.800 0.037 0.000 0.966 374 D HN 0.253 nan 8.370 nan 0.000 0.456 375 I N 1.177 121.744 120.570 -0.004 0.000 2.499 375 I HA 0.102 4.267 4.170 -0.008 0.000 0.288 375 I C 0.360 176.415 176.117 -0.104 0.000 1.048 375 I CA -0.399 60.891 61.300 -0.017 0.000 1.062 375 I CB 2.307 40.325 38.000 0.030 0.000 1.238 375 I HN -0.210 nan 8.210 nan 0.000 0.426 376 D N 4.152 124.398 120.400 -0.257 0.000 2.301 376 D HA 0.241 4.876 4.640 -0.008 0.000 0.206 376 D C 0.577 176.722 176.300 -0.258 0.000 0.979 376 D CA 0.701 54.412 54.000 -0.481 0.000 0.874 376 D CB 1.496 41.465 40.800 -1.384 0.000 0.968 376 D HN 0.595 nan 8.370 nan 0.000 0.510 377 A N 0.358 123.146 122.820 -0.054 0.000 2.574 377 A HA 0.536 4.851 4.320 -0.008 0.000 0.297 377 A C -1.369 176.378 177.584 0.273 0.000 1.062 377 A CA -0.534 51.654 52.037 0.252 0.000 0.686 377 A CB 1.936 21.154 19.000 0.363 0.000 1.285 377 A HN -0.103 nan 8.150 nan 0.000 0.403 378 V N 3.064 123.197 119.914 0.365 0.000 2.443 378 V HA 0.527 4.642 4.120 -0.008 0.000 0.293 378 V C -0.325 175.742 176.094 -0.045 0.000 1.021 378 V CA -0.248 62.085 62.300 0.055 0.000 0.848 378 V CB 1.163 32.947 31.823 -0.065 0.000 0.998 378 V HN 0.854 nan 8.190 nan 0.000 0.424 379 I N 1.879 122.458 120.570 0.015 0.000 2.493 379 I HA 0.796 4.961 4.170 -0.008 0.000 0.298 379 I C 0.618 176.718 176.117 -0.028 0.000 0.998 379 I CA -0.434 60.872 61.300 0.009 0.000 1.137 379 I CB 2.164 40.213 38.000 0.082 0.000 1.310 379 I HN 0.640 nan 8.210 nan 0.000 0.445 380 T N 0.618 115.149 114.554 -0.038 0.000 2.788 380 T HA 0.153 4.498 4.350 -0.008 0.000 0.287 380 T C 1.164 175.847 174.700 -0.028 0.000 1.007 380 T CA 0.004 62.078 62.100 -0.043 0.000 1.005 380 T CB 0.953 69.790 68.868 -0.050 0.000 1.012 380 T HN 0.736 nan 8.240 nan 0.000 0.530 381 T N 0.910 115.441 114.554 -0.037 0.000 2.699 381 T HA -0.156 4.189 4.350 -0.008 0.000 0.268 381 T C 2.152 176.836 174.700 -0.026 0.000 1.036 381 T CA 1.644 63.725 62.100 -0.032 0.000 1.147 381 T CB -0.316 68.529 68.868 -0.039 0.000 0.862 381 T HN 0.576 nan 8.240 nan 0.000 0.446 382 R N 0.814 121.295 120.500 -0.032 0.000 2.081 382 R HA -0.063 4.272 4.340 -0.008 0.000 0.235 382 R C 2.593 178.888 176.300 -0.008 0.000 1.131 382 R CA 1.391 57.475 56.100 -0.026 0.000 0.960 382 R CB -0.227 30.065 30.300 -0.013 0.000 0.856 382 R HN 0.554 nan 8.270 nan 0.000 0.436 383 E N 0.616 120.818 120.200 0.005 0.000 2.077 383 E HA -0.200 4.146 4.350 -0.008 0.000 0.193 383 E C 1.952 178.579 176.600 0.045 0.000 0.989 383 E CA 0.939 57.355 56.400 0.028 0.000 0.800 383 E CB -0.092 29.631 29.700 0.038 0.000 0.746 383 E HN 0.102 nan 8.360 nan 0.000 0.452 384 L N 0.967 122.214 121.223 0.041 0.000 2.046 384 L HA -0.115 4.220 4.340 -0.008 0.000 0.208 384 L C 2.199 179.113 176.870 0.073 0.000 1.077 384 L CA 1.966 56.844 54.840 0.063 0.000 0.747 384 L CB -0.584 41.498 42.059 0.039 0.000 0.896 384 L HN 0.028 nan 8.230 nan 0.000 0.432 385 A N -0.387 122.462 122.820 0.048 0.000 1.908 385 A HA -0.300 4.015 4.320 -0.008 0.000 0.218 385 A C 2.466 180.080 177.584 0.049 0.000 1.181 385 A CA 2.132 54.211 52.037 0.071 0.000 0.627 385 A CB -0.685 18.253 19.000 -0.102 0.000 0.818 385 A HN 0.544 nan 8.150 nan 0.000 0.445 386 K N -0.963 119.443 120.400 0.010 0.000 2.057 386 K HA -0.126 4.189 4.320 -0.008 0.000 0.207 386 K C 2.127 178.760 176.600 0.054 0.000 1.049 386 K CA 1.683 57.978 56.287 0.012 0.000 0.931 386 K CB -0.259 32.247 32.500 0.010 0.000 0.714 386 K HN 0.501 nan 8.250 nan 0.000 0.440 387 M N 0.693 120.339 119.600 0.076 0.000 2.108 387 M HA -0.172 4.303 4.480 -0.008 0.000 0.261 387 M C 1.841 178.206 176.300 0.108 0.000 1.066 387 M CA 1.623 56.977 55.300 0.089 0.000 1.107 387 M CB -0.071 32.598 32.600 0.115 0.000 1.356 387 M HN 0.204 nan 8.290 nan 0.000 0.406 388 I N 0.042 120.699 120.570 0.145 0.000 2.179 388 I HA -0.326 3.839 4.170 -0.008 0.000 0.242 388 I C 2.208 178.439 176.117 0.191 0.000 1.088 388 I CA 1.432 62.836 61.300 0.173 0.000 1.357 388 I CB -0.410 37.704 38.000 0.190 0.000 1.051 388 I HN 0.284 nan 8.210 nan 0.000 0.409 389 K N 0.482 121.008 120.400 0.210 0.000 2.057 389 K HA -0.178 4.137 4.320 -0.008 0.000 0.207 389 K C 1.672 178.325 176.600 0.089 0.000 1.049 389 K CA 1.484 57.865 56.287 0.156 0.000 0.931 389 K CB -0.178 32.359 32.500 0.062 0.000 0.714 389 K HN 0.243 nan 8.250 nan 0.000 0.440 390 D N 0.632 121.072 120.400 0.066 0.000 2.178 390 D HA -0.108 4.527 4.640 -0.008 0.000 0.201 390 D C 1.504 177.829 176.300 0.042 0.000 0.980 390 D CA 1.013 55.038 54.000 0.043 0.000 0.842 390 D CB -0.035 40.785 40.800 0.032 0.000 0.948 390 D HN 0.217 nan 8.370 nan 0.000 0.472 391 A N 0.305 123.158 122.820 0.055 0.000 2.238 391 A HA -0.023 4.292 4.320 -0.008 0.000 0.208 391 A C 0.656 178.271 177.584 0.052 0.000 1.177 391 A CA 0.184 52.249 52.037 0.046 0.000 0.804 391 A CB -0.050 18.981 19.000 0.051 0.000 0.823 391 A HN -0.015 nan 8.150 nan 0.000 0.482 392 K N -1.154 119.286 120.400 0.067 0.000 3.129 392 K HA -0.178 4.138 4.320 -0.008 0.000 0.273 392 K C -0.408 176.237 176.600 0.074 0.000 1.123 392 K CA 0.765 57.093 56.287 0.068 0.000 0.800 392 K CB -2.467 30.059 32.500 0.044 0.000 1.238 392 K HN 0.619 nan 8.250 nan 0.000 0.492 393 I N 3.061 123.686 120.570 0.093 0.000 2.452 393 I HA 0.041 4.206 4.170 -0.008 0.000 0.287 393 I C -1.218 174.956 176.117 0.095 0.000 1.079 393 I CA -1.652 59.697 61.300 0.082 0.000 1.387 393 I CB 0.540 38.594 38.000 0.089 0.000 1.404 393 I HN -0.121 nan 8.210 nan 0.000 0.522 394 P HA 0.030 nan 4.420 nan 0.000 0.231 394 P C 0.709 178.018 177.300 0.014 0.000 1.811 394 P CA -0.159 62.977 63.100 0.060 0.000 1.051 394 P CB -0.022 31.696 31.700 0.030 0.000 1.951 395 F N 3.211 123.044 119.950 -0.195 0.000 2.087 395 F HA -0.298 4.225 4.527 -0.008 0.000 0.299 395 F C 2.194 177.843 175.800 -0.252 0.000 1.100 395 F CA 2.334 60.104 58.000 -0.383 0.000 1.226 395 F CB -0.444 37.911 39.000 -1.076 0.000 0.983 395 F HN 0.261 nan 8.300 nan 0.000 0.479 396 A N -0.867 121.949 122.820 -0.007 0.000 2.121 396 A HA -0.100 4.215 4.320 -0.008 0.000 0.218 396 A C 1.833 179.353 177.584 -0.106 0.000 1.154 396 A CA 1.176 53.202 52.037 -0.018 0.000 0.679 396 A CB -0.395 18.672 19.000 0.110 0.000 0.795 396 A HN 0.391 nan 8.150 nan 0.000 0.458 397 K N -0.308 120.027 120.400 -0.108 0.000 2.478 397 K HA 0.329 4.645 4.320 -0.008 0.000 0.205 397 K C -0.558 175.963 176.600 -0.132 0.000 1.033 397 K CA -0.196 56.033 56.287 -0.097 0.000 1.091 397 K CB 0.270 32.744 32.500 -0.044 0.000 0.844 397 K HN 0.396 nan 8.250 nan 0.000 0.507 398 L N 1.783 122.872 121.223 -0.223 0.000 2.439 398 L HA 0.087 4.422 4.340 -0.008 0.000 0.269 398 L C 0.963 177.727 176.870 -0.177 0.000 1.179 398 L CA -0.008 54.708 54.840 -0.207 0.000 0.828 398 L CB 0.379 42.264 42.059 -0.290 0.000 1.106 398 L HN 0.010 nan 8.230 nan 0.000 0.467 399 E N 1.151 121.281 120.200 -0.116 0.000 2.373 399 E HA 0.108 4.453 4.350 -0.008 0.000 0.263 399 E C -0.992 175.556 176.600 -0.086 0.000 1.073 399 E CA -0.504 55.844 56.400 -0.086 0.000 0.894 399 E CB 0.931 30.599 29.700 -0.053 0.000 1.008 399 E HN 0.388 nan 8.360 nan 0.000 0.420 400 D N 0.657 121.018 120.400 -0.064 0.000 2.341 400 D HA 0.171 4.806 4.640 -0.008 0.000 0.245 400 D C 0.101 176.407 176.300 0.011 0.000 1.106 400 D CA 0.139 54.117 54.000 -0.036 0.000 0.905 400 D CB 0.930 41.715 40.800 -0.025 0.000 1.202 400 D HN 0.335 nan 8.370 nan 0.000 0.426 401 S N 0.353 116.096 115.700 0.071 0.000 2.740 401 S HA 0.714 5.180 4.470 -0.008 0.000 0.300 401 S C -0.452 174.260 174.600 0.186 0.000 1.147 401 S CA -0.946 57.309 58.200 0.091 0.000 0.871 401 S CB 1.925 65.166 63.200 0.069 0.000 1.173 401 S HN 0.323 nan 8.310 nan 0.000 0.510 402 E N -0.164 120.079 120.200 0.072 0.000 2.264 402 E HA 0.724 5.069 4.350 -0.008 0.000 0.260 402 E C -0.409 175.965 176.600 -0.377 0.000 0.961 402 E CA -1.193 55.197 56.400 -0.016 0.000 0.834 402 E CB 1.607 31.293 29.700 -0.024 0.000 1.230 402 E HN 0.863 nan 8.360 nan 0.000 0.412 403 A N 0.973 123.376 122.820 -0.695 0.000 2.332 403 A HA 0.162 4.477 4.320 -0.008 0.000 0.258 403 A C -0.428 177.011 177.584 -0.241 0.000 1.087 403 A CA -0.514 51.096 52.037 -0.711 0.000 0.802 403 A CB 0.196 18.819 19.000 -0.628 0.000 1.042 403 A HN 0.556 nan 8.150 nan 0.000 0.489 404 D N 2.286 122.597 120.400 -0.149 0.000 2.401 404 D HA 0.159 4.794 4.640 -0.008 0.000 0.254 404 D C -1.431 174.983 176.300 0.190 0.000 1.192 404 D CA -0.828 53.181 54.000 0.016 0.000 0.885 404 D CB 0.966 41.708 40.800 -0.096 0.000 1.147 404 D HN 0.278 nan 8.370 nan 0.000 0.478 405 P HA -0.080 nan 4.420 nan 0.000 0.222 405 P C 1.007 178.319 177.300 0.019 0.000 1.153 405 P CA 0.529 63.674 63.100 0.075 0.000 0.798 405 P CB 0.352 32.088 31.700 0.059 0.000 0.796 406 A N -0.147 122.692 122.820 0.032 0.000 2.019 406 A HA -0.022 4.293 4.320 -0.008 0.000 0.219 406 A C 1.890 179.103 177.584 -0.618 0.000 1.164 406 A CA 1.363 53.332 52.037 -0.113 0.000 0.644 406 A CB -0.914 18.091 19.000 0.008 0.000 0.805 406 A HN 0.188 nan 8.150 nan 0.000 0.449 407 M N -1.567 117.304 119.600 -1.215 0.000 2.875 407 M HA 0.246 4.722 4.480 -0.008 0.000 0.403 407 M C 1.058 176.799 176.300 -0.933 0.000 1.304 407 M CA 0.385 54.496 55.300 -1.981 0.000 0.854 407 M CB 1.327 32.703 32.600 -2.041 0.000 1.415 407 M HN 0.310 nan 8.290 nan 0.000 0.505 408 G N -0.162 108.444 108.800 -0.323 0.000 2.692 408 G HA2 0.066 4.022 3.960 -0.008 0.000 0.201 408 G HA3 0.066 4.022 3.960 -0.008 0.000 0.201 408 G C 0.197 175.243 174.900 0.242 0.000 1.063 408 G CA -0.153 45.018 45.100 0.118 0.000 0.790 408 G HN 0.425 nan 8.290 nan 0.000 0.599 409 E N 0.524 120.854 120.200 0.216 0.000 2.413 409 E HA 0.316 4.661 4.350 -0.008 0.000 0.263 409 E C -0.880 175.953 176.600 0.389 0.000 1.015 409 E CA -0.386 56.147 56.400 0.223 0.000 0.916 409 E CB 0.301 30.115 29.700 0.191 0.000 0.947 409 E HN 0.397 nan 8.360 nan 0.000 0.440 410 Y N 0.469 120.862 120.300 0.156 0.000 2.534 410 Y HA 0.444 4.990 4.550 -0.007 0.000 0.345 410 Y C -0.510 175.423 175.900 0.054 0.000 1.031 410 Y CA -1.182 56.976 58.100 0.097 0.000 1.022 410 Y CB 0.697 39.203 38.460 0.076 0.000 1.292 410 Y HN 0.412 nan 8.280 nan 0.000 0.459 411 S N 0.474 116.292 115.700 0.196 0.000 2.645 411 S HA 0.465 4.931 4.470 -0.008 0.000 0.266 411 S C 1.150 175.863 174.600 0.188 0.000 1.258 411 S CA -0.180 58.086 58.200 0.111 0.000 0.990 411 S CB 1.069 64.295 63.200 0.042 0.000 0.967 411 S HN 1.357 nan 8.310 nan 0.000 0.556 412 G N 0.088 108.960 108.800 0.119 0.000 2.471 412 G HA2 0.126 4.081 3.960 -0.008 0.000 0.219 412 G HA3 0.126 4.081 3.960 -0.008 0.000 0.219 412 G C 1.426 176.397 174.900 0.118 0.000 1.125 412 G CA 0.568 45.748 45.100 0.135 0.000 0.775 412 G HN 1.061 nan 8.290 nan 0.000 0.548 413 A N 1.011 123.894 122.820 0.105 0.000 1.877 413 A HA 0.149 4.465 4.320 -0.008 0.000 0.216 413 A C 2.678 180.365 177.584 0.172 0.000 1.186 413 A CA 2.032 54.146 52.037 0.129 0.000 0.620 413 A CB -0.973 18.089 19.000 0.103 0.000 0.822 413 A HN 0.463 nan 8.150 nan 0.000 0.443 414 G N -0.801 108.040 108.800 0.068 0.000 2.422 414 G HA2 0.089 4.044 3.960 -0.008 0.000 0.218 414 G HA3 0.089 4.044 3.960 -0.008 0.000 0.218 414 G C 1.646 176.492 174.900 -0.089 0.000 1.140 414 G CA 1.205 46.218 45.100 -0.144 0.000 0.775 414 G HN 0.784 nan 8.290 nan 0.000 0.545 415 A N 1.340 124.173 122.820 0.022 0.000 1.972 415 A HA 0.005 4.320 4.320 -0.008 0.000 0.219 415 A C 2.294 179.842 177.584 -0.059 0.000 1.169 415 A CA 1.365 53.383 52.037 -0.032 0.000 0.635 415 A CB -0.406 18.688 19.000 0.157 0.000 0.810 415 A HN 0.765 nan 8.150 nan 0.000 0.446 416 I N -5.626 114.924 120.570 -0.032 0.000 3.684 416 I HA 0.166 4.331 4.170 -0.008 0.000 0.304 416 I C 1.622 177.690 176.117 -0.082 0.000 1.278 416 I CA 0.164 61.334 61.300 -0.216 0.000 1.272 416 I CB -0.298 37.492 38.000 -0.349 0.000 1.029 416 I HN 0.012 nan 8.210 nan 0.000 0.458 417 F N 3.231 123.081 119.950 -0.167 0.000 2.192 417 F HA -0.079 4.443 4.527 -0.008 0.000 0.301 417 F C 2.520 178.245 175.800 -0.125 0.000 1.079 417 F CA 1.777 59.704 58.000 -0.122 0.000 1.303 417 F CB -0.753 38.189 39.000 -0.098 0.000 1.024 417 F HN 0.231 nan 8.300 nan 0.000 0.494 418 G N -1.113 107.702 108.800 0.024 0.000 2.679 418 G HA2 0.234 4.190 3.960 -0.008 0.000 0.212 418 G HA3 0.234 4.190 3.960 -0.008 0.000 0.212 418 G C 0.481 175.346 174.900 -0.059 0.000 1.137 418 G CA 0.485 45.571 45.100 -0.023 0.000 0.787 418 G HN 0.458 nan 8.290 nan 0.000 0.534 419 A N -0.229 122.534 122.820 -0.096 0.000 2.312 419 A HA 0.639 4.954 4.320 -0.008 0.000 0.328 419 A C 0.481 178.030 177.584 -0.059 0.000 1.158 419 A CA -0.225 51.781 52.037 -0.052 0.000 0.821 419 A CB 0.681 19.675 19.000 -0.010 0.000 1.170 419 A HN 0.171 nan 8.150 nan 0.000 0.490 420 T N 0.670 115.194 114.554 -0.049 0.000 2.866 420 T HA 0.387 4.732 4.350 -0.008 0.000 0.293 420 T C 1.457 176.113 174.700 -0.072 0.000 1.005 420 T CA 1.858 63.900 62.100 -0.097 0.000 1.162 420 T CB -0.414 68.389 68.868 -0.108 0.000 0.968 420 T HN 2.391 nan 8.240 nan 0.000 0.530 421 G N 3.268 111.984 108.800 -0.140 0.000 2.195 421 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.246 421 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.246 421 G C 1.197 176.040 174.900 -0.094 0.000 0.984 421 G CA 0.348 45.375 45.100 -0.122 0.000 0.633 421 G HN 1.260 nan 8.290 nan 0.000 0.525 422 G N 0.337 109.069 108.800 -0.114 0.000 2.404 422 G HA2 0.050 4.005 3.960 -0.008 0.000 0.215 422 G HA3 0.050 4.005 3.960 -0.008 0.000 0.215 422 G C 1.810 176.540 174.900 -0.284 0.000 1.174 422 G CA 2.163 47.179 45.100 -0.139 0.000 0.780 422 G HN 0.957 nan 8.290 nan 0.000 0.537 423 V N 0.890 120.487 119.914 -0.528 0.000 2.332 423 V HA -0.238 3.877 4.120 -0.008 0.000 0.248 423 V C 2.687 178.587 176.094 -0.324 0.000 1.055 423 V CA 2.273 64.129 62.300 -0.740 0.000 1.038 423 V CB -0.470 30.895 31.823 -0.763 0.000 0.651 423 V HN 0.431 nan 8.190 nan 0.000 0.450 424 M N 0.561 119.997 119.600 -0.273 0.000 2.065 424 M HA -0.208 4.267 4.480 -0.008 0.000 0.259 424 M C 2.104 178.317 176.300 -0.145 0.000 1.069 424 M CA 2.347 57.529 55.300 -0.197 0.000 1.110 424 M CB -0.677 31.757 32.600 -0.276 0.000 1.328 424 M HN 0.443 nan 8.290 nan 0.000 0.405 425 E N -0.608 119.516 120.200 -0.127 0.000 2.051 425 E HA -0.178 4.168 4.350 -0.008 0.000 0.192 425 E C 1.894 178.451 176.600 -0.073 0.000 0.991 425 E CA 1.479 57.821 56.400 -0.096 0.000 0.799 425 E CB -0.323 29.427 29.700 0.084 0.000 0.748 425 E HN 0.592 nan 8.360 nan 0.000 0.449 426 A N 1.186 124.001 122.820 -0.008 0.000 1.917 426 A HA -0.187 4.128 4.320 -0.008 0.000 0.219 426 A C 2.428 180.018 177.584 0.011 0.000 1.182 426 A CA 2.174 54.251 52.037 0.066 0.000 0.633 426 A CB -0.985 18.158 19.000 0.238 0.000 0.819 426 A HN 0.455 nan 8.150 nan 0.000 0.448 427 A N -0.465 122.348 122.820 -0.012 0.000 1.898 427 A HA 0.004 4.320 4.320 -0.008 0.000 0.216 427 A C 2.170 179.659 177.584 -0.158 0.000 1.181 427 A CA 1.432 53.445 52.037 -0.040 0.000 0.620 427 A CB -0.581 18.480 19.000 0.101 0.000 0.819 427 A HN 0.473 nan 8.150 nan 0.000 0.442 428 L N -1.000 120.097 121.223 -0.211 0.000 2.083 428 L HA -0.189 4.146 4.340 -0.008 0.000 0.209 428 L C 2.831 179.555 176.870 -0.245 0.000 1.083 428 L CA 1.332 55.965 54.840 -0.346 0.000 0.752 428 L CB -0.469 41.114 42.059 -0.794 0.000 0.899 428 L HN 0.365 nan 8.230 nan 0.000 0.433 429 R N -0.715 119.702 120.500 -0.139 0.000 2.096 429 R HA -0.118 4.217 4.340 -0.008 0.000 0.235 429 R C 2.421 178.690 176.300 -0.051 0.000 1.127 429 R CA 1.628 57.744 56.100 0.026 0.000 0.968 429 R CB -0.303 30.046 30.300 0.083 0.000 0.861 429 R HN 0.260 nan 8.270 nan 0.000 0.440 430 S N 0.256 115.837 115.700 -0.199 0.000 2.421 430 S HA 0.051 4.516 4.470 -0.008 0.000 0.224 430 S C 1.997 176.049 174.600 -0.913 0.000 1.035 430 S CA 0.697 58.552 58.200 -0.575 0.000 0.953 430 S CB 0.177 62.987 63.200 -0.650 0.000 0.810 430 S HN 0.430 nan 8.310 nan 0.000 0.497 431 A N 1.870 124.363 122.820 -0.545 0.000 1.933 431 A HA -0.098 4.217 4.320 -0.008 0.000 0.218 431 A C 1.997 179.454 177.584 -0.211 0.000 1.175 431 A CA 1.643 53.456 52.037 -0.373 0.000 0.628 431 A CB -0.424 18.403 19.000 -0.288 0.000 0.814 431 A HN 0.424 nan 8.150 nan 0.000 0.444 432 K N -0.619 119.686 120.400 -0.158 0.000 2.057 432 K HA -0.166 4.150 4.320 -0.008 0.000 0.206 432 K C 1.333 177.922 176.600 -0.019 0.000 1.050 432 K CA 1.505 57.764 56.287 -0.046 0.000 0.935 432 K CB -0.157 32.364 32.500 0.035 0.000 0.715 432 K HN 0.337 nan 8.250 nan 0.000 0.439 433 D N 0.121 120.493 120.400 -0.046 0.000 2.117 433 D HA -0.156 4.479 4.640 -0.008 0.000 0.197 433 D C 1.707 178.063 176.300 0.093 0.000 0.987 433 D CA 0.980 54.993 54.000 0.022 0.000 0.829 433 D CB -0.155 40.677 40.800 0.053 0.000 0.961 433 D HN 0.136 nan 8.370 nan 0.000 0.460 434 F N 1.079 120.932 119.950 -0.162 0.000 2.102 434 F HA -0.013 4.509 4.527 -0.008 0.000 0.298 434 F C 2.495 178.231 175.800 -0.106 0.000 1.105 434 F CA 0.574 58.472 58.000 -0.169 0.000 1.239 434 F CB -1.283 37.599 39.000 -0.198 0.000 0.991 434 F HN -0.069 nan 8.300 nan 0.000 0.474 435 A N -0.533 122.350 122.820 0.104 0.000 2.014 435 A HA -0.107 4.208 4.320 -0.008 0.000 0.218 435 A C 1.912 179.516 177.584 0.034 0.000 1.163 435 A CA 1.238 53.298 52.037 0.038 0.000 0.652 435 A CB -0.551 18.442 19.000 -0.011 0.000 0.808 435 A HN 0.427 nan 8.150 nan 0.000 0.449 436 E N -0.417 119.808 120.200 0.042 0.000 2.481 436 E HA 0.038 4.383 4.350 -0.008 0.000 0.198 436 E C -0.542 176.080 176.600 0.037 0.000 1.027 436 E CA -0.278 56.144 56.400 0.038 0.000 0.900 436 E CB 0.138 29.862 29.700 0.040 0.000 0.993 436 E HN 0.475 nan 8.360 nan 0.000 0.482 437 N N 0.649 119.375 118.700 0.043 0.000 2.725 437 N HA -0.189 4.546 4.740 -0.008 0.000 0.251 437 N C -0.923 174.613 175.510 0.044 0.000 1.031 437 N CA 1.095 54.167 53.050 0.036 0.000 0.720 437 N CB -1.166 37.331 38.487 0.017 0.000 0.930 437 N HN 0.247 nan 8.380 nan 0.000 0.543 438 A N -0.350 122.507 122.820 0.061 0.000 2.532 438 A HA 0.703 5.018 4.320 -0.008 0.000 0.290 438 A C -0.480 177.155 177.584 0.086 0.000 1.143 438 A CA -0.554 51.520 52.037 0.061 0.000 0.728 438 A CB 1.854 20.884 19.000 0.051 0.000 1.317 438 A HN 0.064 nan 8.150 nan 0.000 0.414 439 E N 1.517 121.765 120.200 0.080 0.000 2.489 439 E HA 0.334 4.679 4.350 -0.008 0.000 0.232 439 E C -1.248 175.393 176.600 0.068 0.000 0.990 439 E CA -0.123 56.335 56.400 0.096 0.000 0.768 439 E CB 0.824 30.578 29.700 0.089 0.000 1.270 439 E HN 0.560 nan 8.360 nan 0.000 0.423 440 L N 1.951 123.216 121.223 0.070 0.000 2.380 440 L HA 0.115 4.451 4.340 -0.008 0.000 0.273 440 L C 1.624 178.516 176.870 0.038 0.000 1.138 440 L CA 0.031 54.900 54.840 0.049 0.000 0.832 440 L CB 0.729 42.821 42.059 0.054 0.000 1.124 440 L HN 0.371 nan 8.230 nan 0.000 0.454 441 E N 0.599 120.811 120.200 0.020 0.000 2.250 441 E HA -0.056 4.289 4.350 -0.008 0.000 0.192 441 E C -0.209 176.389 176.600 -0.003 0.000 0.986 441 E CA 0.374 56.780 56.400 0.010 0.000 0.849 441 E CB 0.339 30.042 29.700 0.004 0.000 0.797 441 E HN 0.511 nan 8.360 nan 0.000 0.482 442 D N 0.489 120.879 120.400 -0.017 0.000 2.374 442 D HA 0.092 4.728 4.640 -0.008 0.000 0.240 442 D C 0.694 176.950 176.300 -0.074 0.000 1.229 442 D CA 0.161 54.125 54.000 -0.059 0.000 0.895 442 D CB 0.713 41.464 40.800 -0.083 0.000 1.046 442 D HN 0.378 nan 8.370 nan 0.000 0.498 443 I N -1.766 118.768 120.570 -0.061 0.000 4.338 443 I HA 0.289 4.454 4.170 -0.008 0.000 0.329 443 I C 0.080 176.207 176.117 0.017 0.000 1.378 443 I CA -0.419 60.897 61.300 0.027 0.000 1.170 443 I CB 0.476 38.526 38.000 0.084 0.000 1.206 443 I HN -0.126 nan 8.210 nan 0.000 0.432 444 E N 1.524 121.646 120.200 -0.130 0.000 2.167 444 E HA 0.290 4.636 4.350 -0.008 0.000 0.284 444 E C -1.500 174.972 176.600 -0.213 0.000 1.016 444 E CA -0.586 55.777 56.400 -0.061 0.000 0.817 444 E CB 1.024 30.693 29.700 -0.052 0.000 1.080 444 E HN 0.272 nan 8.360 nan 0.000 0.397 445 Y N 2.554 122.859 120.300 0.009 0.000 2.902 445 Y HA 0.176 4.722 4.550 -0.007 0.000 0.353 445 Y C 0.924 176.812 175.900 -0.020 0.000 1.116 445 Y CA -0.433 57.666 58.100 -0.002 0.000 1.222 445 Y CB 0.442 38.907 38.460 0.007 0.000 1.302 445 Y HN 0.412 nan 8.280 nan 0.000 0.590 446 K N 0.310 120.724 120.400 0.024 0.000 2.280 446 K HA -0.194 4.121 4.320 -0.008 0.000 0.202 446 K C 1.231 177.822 176.600 -0.014 0.000 1.047 446 K CA 1.258 57.531 56.287 -0.024 0.000 0.942 446 K CB 0.176 32.637 32.500 -0.064 0.000 0.739 446 K HN 0.635 nan 8.250 nan 0.000 0.457 447 Q N 0.199 120.009 119.800 0.018 0.000 2.291 447 Q HA -0.096 4.239 4.340 -0.008 0.000 0.206 447 Q C 1.761 177.763 176.000 0.003 0.000 0.976 447 Q CA 1.143 56.954 55.803 0.012 0.000 0.875 447 Q CB -0.120 28.639 28.738 0.035 0.000 0.927 447 Q HN 0.294 nan 8.270 nan 0.000 0.450 448 V N -3.054 116.870 119.914 0.017 0.000 3.578 448 V HA 0.271 4.386 4.120 -0.008 0.000 0.290 448 V C 0.490 176.563 176.094 -0.034 0.000 1.376 448 V CA -0.382 61.902 62.300 -0.026 0.000 1.083 448 V CB -0.109 31.691 31.823 -0.039 0.000 0.911 448 V HN 0.045 nan 8.190 nan 0.000 0.433 449 R N 1.012 121.496 120.500 -0.027 0.000 2.546 449 R HA 0.704 5.039 4.340 -0.008 0.000 0.266 449 R C 0.708 176.971 176.300 -0.062 0.000 1.086 449 R CA 0.365 56.439 56.100 -0.042 0.000 1.160 449 R CB 0.814 31.026 30.300 -0.146 0.000 1.138 449 R HN 0.649 nan 8.270 nan 0.000 0.567 450 G N -0.160 108.610 108.800 -0.050 0.000 2.631 450 G HA2 -0.186 3.770 3.960 -0.008 0.000 0.504 450 G HA3 -0.186 3.770 3.960 -0.008 0.000 0.504 450 G C -0.351 174.526 174.900 -0.038 0.000 1.306 450 G CA -0.937 44.133 45.100 -0.050 0.000 0.897 450 G HN 0.355 nan 8.290 nan 0.000 0.520 451 L N 0.973 122.176 121.223 -0.033 0.000 2.667 451 L HA 0.238 4.573 4.340 -0.008 0.000 0.232 451 L C 1.517 178.371 176.870 -0.026 0.000 1.138 451 L CA 0.006 54.831 54.840 -0.025 0.000 0.921 451 L CB -1.479 40.572 42.059 -0.013 0.000 1.180 451 L HN 0.521 nan 8.230 nan 0.000 0.487 452 N N 0.296 118.973 118.700 -0.039 0.000 2.345 452 N HA -0.015 4.720 4.740 -0.008 0.000 0.243 452 N C 1.322 176.796 175.510 -0.059 0.000 1.246 452 N CA 0.508 53.534 53.050 -0.040 0.000 0.863 452 N CB 1.289 39.748 38.487 -0.047 0.000 1.096 452 N HN 0.162 nan 8.380 nan 0.000 0.446 453 G N 2.049 110.822 108.800 -0.044 0.000 2.448 453 G HA2 0.005 3.960 3.960 -0.008 0.000 0.218 453 G HA3 0.005 3.960 3.960 -0.008 0.000 0.218 453 G C 0.476 175.286 174.900 -0.150 0.000 1.135 453 G CA 0.555 45.611 45.100 -0.074 0.000 0.784 453 G HN 0.515 nan 8.290 nan 0.000 0.543 454 I N -0.016 120.473 120.570 -0.134 0.000 2.499 454 I HA 0.393 4.558 4.170 -0.008 0.000 0.288 454 I C -0.962 175.060 176.117 -0.160 0.000 1.048 454 I CA -0.687 60.494 61.300 -0.199 0.000 1.062 454 I CB 2.537 40.450 38.000 -0.144 0.000 1.238 454 I HN -0.150 nan 8.210 nan 0.000 0.426 455 K N 5.469 125.743 120.400 -0.209 0.000 2.375 455 K HA 0.674 4.990 4.320 -0.008 0.000 0.249 455 K C -1.130 175.382 176.600 -0.147 0.000 0.942 455 K CA -0.845 55.357 56.287 -0.142 0.000 0.806 455 K CB 2.856 35.278 32.500 -0.130 0.000 1.227 455 K HN 0.677 nan 8.250 nan 0.000 0.430 456 E N 0.337 120.504 120.200 -0.056 0.000 2.429 456 E HA 0.818 5.164 4.350 -0.008 0.000 0.276 456 E C -1.649 174.974 176.600 0.037 0.000 0.953 456 E CA -1.312 55.091 56.400 0.006 0.000 0.787 456 E CB 2.128 31.898 29.700 0.116 0.000 1.307 456 E HN 0.543 nan 8.360 nan 0.000 0.458 457 A N 1.166 124.031 122.820 0.075 0.000 2.594 457 A HA 0.485 4.800 4.320 -0.008 0.000 0.295 457 A C -1.495 176.150 177.584 0.102 0.000 1.071 457 A CA -0.746 51.339 52.037 0.079 0.000 0.685 457 A CB 1.905 20.954 19.000 0.083 0.000 1.285 457 A HN 0.688 nan 8.150 nan 0.000 0.405 458 E N 1.060 121.310 120.200 0.082 0.000 2.146 458 E HA 0.567 4.913 4.350 -0.008 0.000 0.282 458 E C -1.375 175.284 176.600 0.097 0.000 0.989 458 E CA -0.381 56.063 56.400 0.073 0.000 0.799 458 E CB 1.214 30.932 29.700 0.030 0.000 1.088 458 E HN 0.434 nan 8.360 nan 0.000 0.397 459 V N 4.046 124.035 119.914 0.125 0.000 2.540 459 V HA 0.227 4.342 4.120 -0.008 0.000 0.302 459 V C -0.353 175.836 176.094 0.157 0.000 1.035 459 V CA -0.906 61.491 62.300 0.161 0.000 0.873 459 V CB 1.697 33.631 31.823 0.186 0.000 0.992 459 V HN 0.719 nan 8.190 nan 0.000 0.428 460 E N 3.937 124.213 120.200 0.127 0.000 2.194 460 E HA 0.554 4.899 4.350 -0.008 0.000 0.284 460 E C -1.075 175.616 176.600 0.151 0.000 1.035 460 E CA -0.023 56.445 56.400 0.114 0.000 0.836 460 E CB 0.817 30.551 29.700 0.057 0.000 1.070 460 E HN 0.596 nan 8.360 nan 0.000 0.401 461 I N 4.847 125.556 120.570 0.231 0.000 2.439 461 I HA 0.208 4.373 4.170 -0.008 0.000 0.285 461 I C 0.059 176.274 176.117 0.164 0.000 1.021 461 I CA -0.637 60.755 61.300 0.152 0.000 1.091 461 I CB 1.460 39.466 38.000 0.011 0.000 1.242 461 I HN 0.712 nan 8.210 nan 0.000 0.439 462 N N 6.201 124.955 118.700 0.089 0.000 2.688 462 N HA -0.243 4.493 4.740 -0.008 0.000 0.258 462 N C -0.012 175.542 175.510 0.073 0.000 1.016 462 N CA 0.462 53.556 53.050 0.072 0.000 0.747 462 N CB -0.403 38.123 38.487 0.064 0.000 0.895 462 N HN 0.876 nan 8.380 nan 0.000 0.543 463 N N -1.113 117.621 118.700 0.057 0.000 2.741 463 N HA -0.188 4.548 4.740 -0.008 0.000 0.251 463 N C -1.222 174.291 175.510 0.005 0.000 1.112 463 N CA 1.131 54.198 53.050 0.028 0.000 0.750 463 N CB -0.882 37.617 38.487 0.020 0.000 1.119 463 N HN 0.585 nan 8.380 nan 0.000 0.561 464 N N 0.570 119.279 118.700 0.015 0.000 2.312 464 N HA 0.330 5.065 4.740 -0.008 0.000 0.296 464 N C -0.346 175.008 175.510 -0.260 0.000 1.193 464 N CA -0.362 52.605 53.050 -0.139 0.000 0.773 464 N CB 1.591 39.974 38.487 -0.173 0.000 1.435 464 N HN 0.006 nan 8.380 nan 0.000 0.484 465 K N 1.238 121.359 120.400 -0.465 0.000 2.185 465 K HA 0.430 4.745 4.320 -0.008 0.000 0.269 465 K C -1.073 175.026 176.600 -0.834 0.000 0.987 465 K CA -0.350 55.691 56.287 -0.410 0.000 0.865 465 K CB 0.978 33.345 32.500 -0.222 0.000 1.090 465 K HN 0.434 nan 8.250 nan 0.000 0.450 466 Y N 0.530 120.729 120.300 -0.169 0.000 2.536 466 Y HA 0.319 4.864 4.550 -0.008 0.000 0.347 466 Y C 0.064 175.976 175.900 0.021 0.000 1.000 466 Y CA -1.172 56.780 58.100 -0.247 0.000 1.051 466 Y CB 1.737 39.984 38.460 -0.355 0.000 1.259 466 Y HN 0.467 nan 8.280 nan 0.000 0.468 467 N N 1.740 120.669 118.700 0.381 0.000 2.400 467 N HA 0.560 5.295 4.740 -0.008 0.000 0.288 467 N C -1.226 174.489 175.510 0.341 0.000 1.024 467 N CA -0.435 52.749 53.050 0.224 0.000 0.894 467 N CB 2.326 40.748 38.487 -0.108 0.000 1.173 467 N HN 0.482 nan 8.380 nan 0.000 0.487 468 V N -1.294 118.788 119.914 0.280 0.000 2.864 468 V HA 1.021 5.137 4.120 -0.008 0.000 0.314 468 V C -0.471 175.643 176.094 0.035 0.000 1.073 468 V CA -0.973 61.417 62.300 0.151 0.000 0.956 468 V CB 1.531 33.380 31.823 0.044 0.000 1.023 468 V HN 0.705 nan 8.190 nan 0.000 0.435 469 A N 2.577 125.230 122.820 -0.278 0.000 2.435 469 A HA 0.916 5.232 4.320 -0.008 0.000 0.304 469 A C -1.071 176.181 177.584 -0.552 0.000 1.064 469 A CA -0.721 51.011 52.037 -0.508 0.000 0.727 469 A CB 2.197 20.609 19.000 -0.980 0.000 1.284 469 A HN 1.475 nan 8.150 nan 0.000 0.415 470 V N 3.417 123.032 119.914 -0.498 0.000 2.443 470 V HA 0.336 4.451 4.120 -0.008 0.000 0.293 470 V C -0.868 174.924 176.094 -0.503 0.000 1.021 470 V CA -0.440 61.578 62.300 -0.469 0.000 0.848 470 V CB 1.356 32.980 31.823 -0.331 0.000 0.998 470 V HN 0.689 nan 8.190 nan 0.000 0.424 471 I N 4.307 124.532 120.570 -0.574 0.000 2.297 471 I HA 0.323 4.488 4.170 -0.008 0.000 0.291 471 I C 0.273 176.118 176.117 -0.453 0.000 1.033 471 I CA -0.305 60.656 61.300 -0.566 0.000 1.253 471 I CB 0.929 38.519 38.000 -0.684 0.000 1.396 471 I HN 0.591 nan 8.210 nan 0.000 0.476 472 N N 5.814 124.283 118.700 -0.385 0.000 2.949 472 N HA 0.531 5.266 4.740 -0.008 0.000 0.243 472 N C -0.119 175.062 175.510 -0.549 0.000 1.113 472 N CA 0.092 52.927 53.050 -0.359 0.000 0.980 472 N CB 0.464 38.805 38.487 -0.244 0.000 1.256 472 N HN 0.898 nan 8.380 nan 0.000 0.508 473 G N 0.709 109.148 108.800 -0.602 0.000 2.742 473 G HA2 0.161 4.116 3.960 -0.008 0.000 0.686 473 G HA3 0.161 4.116 3.960 -0.008 0.000 0.686 473 G C 0.545 175.157 174.900 -0.479 0.000 1.220 473 G CA -0.329 44.253 45.100 -0.863 0.000 0.783 473 G HN 0.593 nan 8.290 nan 0.000 0.646 474 A N 1.150 123.814 122.820 -0.259 0.000 1.908 474 A HA 0.113 4.428 4.320 -0.008 0.000 0.218 474 A C 2.844 180.346 177.584 -0.138 0.000 1.181 474 A CA 3.145 55.067 52.037 -0.192 0.000 0.627 474 A CB -0.791 18.149 19.000 -0.098 0.000 0.818 474 A HN 2.356 nan 8.150 nan 0.000 0.445 475 S N 0.374 116.111 115.700 0.062 0.000 2.399 475 S HA -0.172 4.293 4.470 -0.008 0.000 0.231 475 S C 1.586 176.253 174.600 0.112 0.000 1.022 475 S CA 1.336 59.651 58.200 0.192 0.000 0.983 475 S CB -0.613 62.725 63.200 0.230 0.000 0.803 475 S HN 0.606 nan 8.310 nan 0.000 0.480 476 N N 1.314 119.993 118.700 -0.035 0.000 2.409 476 N HA 0.093 4.829 4.740 -0.008 0.000 0.179 476 N C 1.683 177.141 175.510 -0.087 0.000 1.032 476 N CA 0.507 53.520 53.050 -0.061 0.000 0.898 476 N CB -0.377 38.016 38.487 -0.156 0.000 0.971 476 N HN 0.331 nan 8.380 nan 0.000 0.441 477 L N 0.204 121.314 121.223 -0.189 0.000 2.027 477 L HA -0.079 4.256 4.340 -0.008 0.000 0.206 477 L C 1.649 178.490 176.870 -0.049 0.000 1.074 477 L CA 1.478 56.186 54.840 -0.220 0.000 0.745 477 L CB -0.843 40.984 42.059 -0.386 0.000 0.898 477 L HN -0.073 nan 8.230 nan 0.000 0.433 478 F N 1.051 121.017 119.950 0.026 0.000 2.095 478 F HA -0.252 4.270 4.527 -0.009 0.000 0.298 478 F C 2.740 178.584 175.800 0.073 0.000 1.104 478 F CA 1.916 59.962 58.000 0.076 0.000 1.232 478 F CB -0.824 38.198 39.000 0.035 0.000 0.987 478 F HN 0.144 nan 8.300 nan 0.000 0.475 479 K N -0.385 120.163 120.400 0.247 0.000 2.026 479 K HA -0.249 4.066 4.320 -0.008 0.000 0.208 479 K C 2.265 178.959 176.600 0.158 0.000 1.048 479 K CA 1.601 57.987 56.287 0.166 0.000 0.929 479 K CB -0.633 31.942 32.500 0.125 0.000 0.713 479 K HN 0.184 nan 8.250 nan 0.000 0.439 480 F N 1.335 121.270 119.950 -0.025 0.000 2.134 480 F HA -0.204 4.318 4.527 -0.008 0.000 0.299 480 F C 1.979 177.758 175.800 -0.034 0.000 1.097 480 F CA 1.416 59.376 58.000 -0.066 0.000 1.264 480 F CB -0.042 38.864 39.000 -0.157 0.000 1.001 480 F HN 0.049 nan 8.300 nan 0.000 0.479 481 M N 0.120 119.717 119.600 -0.005 0.000 2.134 481 M HA -0.111 4.364 4.480 -0.008 0.000 0.262 481 M C 2.124 178.439 176.300 0.025 0.000 1.076 481 M CA 1.565 56.823 55.300 -0.071 0.000 1.143 481 M CB -1.298 31.250 32.600 -0.087 0.000 1.346 481 M HN 0.057 nan 8.290 nan 0.000 0.421 482 K N 0.554 121.028 120.400 0.123 0.000 2.148 482 K HA -0.070 4.245 4.320 -0.008 0.000 0.204 482 K C 2.011 178.641 176.600 0.050 0.000 1.050 482 K CA 1.683 58.038 56.287 0.113 0.000 0.942 482 K CB -0.218 32.361 32.500 0.132 0.000 0.724 482 K HN 0.393 nan 8.250 nan 0.000 0.446 483 S N -0.460 115.257 115.700 0.028 0.000 2.515 483 S HA 0.021 4.487 4.470 -0.008 0.000 0.231 483 S C 1.545 176.129 174.600 -0.026 0.000 0.987 483 S CA 0.664 58.869 58.200 0.008 0.000 0.936 483 S CB -0.015 63.195 63.200 0.018 0.000 0.766 483 S HN 0.451 nan 8.310 nan 0.000 0.528 484 G N 1.013 109.772 108.800 -0.068 0.000 2.179 484 G HA2 -0.337 3.619 3.960 -0.008 0.000 0.260 484 G HA3 -0.337 3.619 3.960 -0.008 0.000 0.260 484 G C 0.673 175.481 174.900 -0.152 0.000 0.977 484 G CA 0.492 45.537 45.100 -0.092 0.000 0.641 484 G HN 0.488 nan 8.290 nan 0.000 0.533 485 M N -0.352 119.122 119.600 -0.210 0.000 2.195 485 M HA 0.000 4.475 4.480 -0.008 0.000 0.260 485 M C 2.391 178.507 176.300 -0.306 0.000 1.066 485 M CA 2.106 57.291 55.300 -0.193 0.000 1.089 485 M CB -0.254 32.286 32.600 -0.100 0.000 1.377 485 M HN 0.471 nan 8.290 nan 0.000 0.411 486 I N 0.547 120.665 120.570 -0.754 0.000 2.700 486 I HA -0.271 3.894 4.170 -0.008 0.000 0.261 486 I C 1.182 177.254 176.117 -0.075 0.000 1.219 486 I CA 1.315 62.241 61.300 -0.625 0.000 1.463 486 I CB -0.126 37.473 38.000 -0.670 0.000 1.092 486 I HN 0.303 nan 8.210 nan 0.000 0.452 487 N N 0.446 119.095 118.700 -0.085 0.000 2.236 487 N HA 0.006 4.741 4.740 -0.008 0.000 0.196 487 N C 1.134 176.627 175.510 -0.028 0.000 1.114 487 N CA 0.206 53.237 53.050 -0.032 0.000 0.859 487 N CB 0.119 38.587 38.487 -0.032 0.000 0.982 487 N HN 0.493 nan 8.380 nan 0.000 0.493 488 E N 1.044 121.239 120.200 -0.007 0.000 2.209 488 E HA -0.130 4.215 4.350 -0.008 0.000 0.196 488 E C 0.288 176.839 176.600 -0.081 0.000 0.993 488 E CA 1.005 57.395 56.400 -0.018 0.000 0.819 488 E CB 0.123 29.840 29.700 0.028 0.000 0.745 488 E HN 0.495 nan 8.360 nan 0.000 0.477 489 K N -0.416 119.886 120.400 -0.164 0.000 2.607 489 K HA 0.259 4.574 4.320 -0.008 0.000 0.287 489 K C -1.191 175.183 176.600 -0.377 0.000 0.996 489 K CA -0.950 55.163 56.287 -0.290 0.000 0.876 489 K CB 0.876 33.138 32.500 -0.396 0.000 1.496 489 K HN -0.299 nan 8.250 nan 0.000 0.415 490 Q N 1.637 121.229 119.800 -0.346 0.000 2.286 490 Q HA 0.162 4.497 4.340 -0.008 0.000 0.265 490 Q C -1.695 173.907 176.000 -0.664 0.000 1.080 490 Q CA 0.271 55.843 55.803 -0.384 0.000 0.906 490 Q CB -0.067 28.476 28.738 -0.325 0.000 1.227 490 Q HN 0.444 nan 8.270 nan 0.000 0.409 491 Y N 3.112 123.231 120.300 -0.301 0.000 2.309 491 Y HA 0.125 4.670 4.550 -0.008 0.000 0.327 491 Y C 1.142 176.743 175.900 -0.498 0.000 1.172 491 Y CA 0.079 58.004 58.100 -0.293 0.000 1.280 491 Y CB 1.014 39.413 38.460 -0.101 0.000 1.234 491 Y HN 0.732 nan 8.280 nan 0.000 0.512 492 H N 1.980 121.074 119.070 0.040 0.000 2.557 492 H HA 0.107 4.659 4.556 -0.007 0.000 0.281 492 H C -0.713 174.727 175.328 0.187 0.000 0.990 492 H CA 0.619 56.610 56.048 -0.094 0.000 1.278 492 H CB 0.849 30.449 29.762 -0.270 0.000 1.451 492 H HN 0.429 nan 8.280 nan 0.000 0.516 493 F N 1.248 121.220 119.950 0.036 0.000 2.588 493 F HA 0.480 5.002 4.527 -0.008 0.000 0.318 493 F C -1.790 173.906 175.800 -0.174 0.000 1.155 493 F CA -1.459 56.503 58.000 -0.063 0.000 0.967 493 F CB 1.056 40.035 39.000 -0.036 0.000 1.236 493 F HN -0.195 nan 8.300 nan 0.000 0.455 494 I N 5.129 125.326 120.570 -0.622 0.000 2.478 494 I HA 0.297 4.462 4.170 -0.008 0.000 0.287 494 I C -0.675 175.007 176.117 -0.725 0.000 1.042 494 I CA -0.712 60.158 61.300 -0.718 0.000 1.067 494 I CB 2.067 39.630 38.000 -0.729 0.000 1.233 494 I HN 0.573 nan 8.210 nan 0.000 0.431 495 E N 6.388 126.137 120.200 -0.752 0.000 2.259 495 E HA 0.518 4.863 4.350 -0.008 0.000 0.281 495 E C -1.544 174.699 176.600 -0.595 0.000 1.027 495 E CA -0.480 55.558 56.400 -0.603 0.000 0.838 495 E CB 1.497 30.869 29.700 -0.547 0.000 1.066 495 E HN 0.382 nan 8.360 nan 0.000 0.401 496 V N 5.780 125.312 119.914 -0.637 0.000 2.531 496 V HA 0.382 4.497 4.120 -0.008 0.000 0.301 496 V C -0.265 175.524 176.094 -0.508 0.000 1.034 496 V CA -0.844 60.974 62.300 -0.802 0.000 0.865 496 V CB 1.585 32.426 31.823 -1.636 0.000 0.995 496 V HN 0.776 nan 8.190 nan 0.000 0.424 497 M N 2.759 122.128 119.600 -0.384 0.000 2.383 497 M HA 0.538 5.014 4.480 -0.008 0.000 0.325 497 M C 0.866 177.041 176.300 -0.209 0.000 1.092 497 M CA -0.456 54.707 55.300 -0.229 0.000 0.961 497 M CB 1.803 34.278 32.600 -0.208 0.000 1.672 497 M HN 0.723 nan 8.290 nan 0.000 0.438 498 A N 1.700 124.460 122.820 -0.100 0.000 1.968 498 A HA 0.031 4.346 4.320 -0.008 0.000 0.217 498 A C 0.635 178.159 177.584 -0.100 0.000 1.169 498 A CA 0.776 52.761 52.037 -0.085 0.000 0.638 498 A CB -0.165 18.828 19.000 -0.012 0.000 0.812 498 A HN 0.782 nan 8.150 nan 0.000 0.446 499 C N 1.151 120.402 119.300 -0.082 0.000 2.369 499 C HA 0.402 4.858 4.460 -0.008 0.000 0.358 499 C C 0.240 175.197 174.990 -0.055 0.000 1.274 499 C CA -0.944 58.056 59.018 -0.030 0.000 1.935 499 C CB -0.685 27.043 27.740 -0.021 0.000 2.431 499 C HN 0.514 nan 8.230 nan 0.000 0.545 500 H N 1.573 120.597 119.070 -0.077 0.000 2.929 500 H HA 0.251 4.802 4.556 -0.008 0.000 0.317 500 H C 1.297 176.584 175.328 -0.068 0.000 1.031 500 H CA 1.653 57.654 56.048 -0.077 0.000 1.466 500 H CB 0.466 30.186 29.762 -0.070 0.000 1.482 500 H HN 1.150 nan 8.280 nan 0.000 0.561 501 G N 2.413 111.216 108.800 0.005 0.000 2.194 501 G HA2 -0.188 3.767 3.960 -0.008 0.000 0.236 501 G HA3 -0.188 3.767 3.960 -0.008 0.000 0.236 501 G C 0.689 175.568 174.900 -0.034 0.000 0.987 501 G CA 0.178 45.273 45.100 -0.009 0.000 0.635 501 G HN 1.320 nan 8.290 nan 0.000 0.520 502 G N -1.665 107.097 108.800 -0.064 0.000 2.681 502 G HA2 -0.042 3.913 3.960 -0.008 0.000 0.220 502 G HA3 -0.042 3.913 3.960 -0.008 0.000 0.220 502 G C 1.107 175.978 174.900 -0.048 0.000 1.353 502 G CA 0.508 45.563 45.100 -0.074 0.000 0.872 502 G HN 1.333 nan 8.290 nan 0.000 0.557 503 C N 0.379 119.653 119.300 -0.045 0.000 2.419 503 C HA 0.071 4.526 4.460 -0.008 0.000 0.283 503 C C 3.114 178.086 174.990 -0.029 0.000 1.373 503 C CA 1.711 60.710 59.018 -0.033 0.000 1.781 503 C CB -1.830 25.897 27.740 -0.022 0.000 1.886 503 C HN 1.245 nan 8.230 nan 0.000 0.520 504 V N 0.105 120.004 119.914 -0.025 0.000 2.594 504 V HA -0.119 3.996 4.120 -0.008 0.000 0.253 504 V C 1.457 177.542 176.094 -0.015 0.000 1.069 504 V CA 2.422 64.713 62.300 -0.015 0.000 1.082 504 V CB -0.768 31.054 31.823 -0.002 0.000 0.680 504 V HN 0.541 nan 8.190 nan 0.000 0.469 505 N N 1.299 119.987 118.700 -0.019 0.000 2.376 505 N HA 0.302 5.038 4.740 -0.008 0.000 0.249 505 N C 0.638 176.127 175.510 -0.034 0.000 1.140 505 N CA 0.426 53.463 53.050 -0.023 0.000 0.870 505 N CB -0.031 38.450 38.487 -0.011 0.000 1.124 505 N HN 0.647 nan 8.380 nan 0.000 0.505 506 G N -1.710 107.065 108.800 -0.041 0.000 2.634 506 G HA2 0.312 4.267 3.960 -0.008 0.000 0.255 506 G HA3 0.312 4.267 3.960 -0.008 0.000 0.255 506 G C 0.999 175.856 174.900 -0.071 0.000 1.205 506 G CA -0.291 44.779 45.100 -0.049 0.000 0.884 506 G HN 0.245 nan 8.290 nan 0.000 0.549 507 G N -1.039 107.717 108.800 -0.073 0.000 2.744 507 G HA2 0.216 4.171 3.960 -0.008 0.000 0.211 507 G HA3 0.216 4.171 3.960 -0.008 0.000 0.211 507 G C 1.216 176.047 174.900 -0.115 0.000 1.143 507 G CA 0.935 45.977 45.100 -0.097 0.000 0.788 507 G HN 0.931 nan 8.290 nan 0.000 0.534 508 G N -0.736 108.006 108.800 -0.098 0.000 3.189 508 G HA2 0.216 4.171 3.960 -0.008 0.000 0.225 508 G HA3 0.216 4.171 3.960 -0.008 0.000 0.225 508 G C 0.695 175.531 174.900 -0.106 0.000 1.159 508 G CA -0.259 44.783 45.100 -0.097 0.000 0.763 508 G HN 0.238 nan 8.290 nan 0.000 0.549 509 Q N 0.466 120.192 119.800 -0.124 0.000 2.318 509 Q HA 0.239 4.574 4.340 -0.008 0.000 0.222 509 Q C -2.416 173.497 176.000 -0.146 0.000 1.003 509 Q CA -1.867 53.873 55.803 -0.104 0.000 0.936 509 Q CB 0.756 29.448 28.738 -0.077 0.000 1.204 509 Q HN 0.018 nan 8.270 nan 0.000 0.524 510 P HA -0.034 nan 4.420 nan 0.000 0.265 510 P C -0.431 176.836 177.300 -0.056 0.000 1.193 510 P CA 0.391 63.464 63.100 -0.046 0.000 0.765 510 P CB 0.339 32.041 31.700 0.003 0.000 0.823 511 H N 0.599 119.675 119.070 0.010 0.000 2.771 511 H HA 0.198 4.749 4.556 -0.008 0.000 0.364 511 H C -0.064 175.298 175.328 0.058 0.000 1.133 511 H CA 0.203 56.265 56.048 0.023 0.000 1.423 511 H CB 0.607 30.378 29.762 0.015 0.000 1.425 511 H HN 0.129 nan 8.280 nan 0.000 0.606 512 V N 2.606 122.634 119.914 0.189 0.000 2.588 512 V HA 0.077 4.192 4.120 -0.008 0.000 0.304 512 V C 0.170 176.343 176.094 0.131 0.000 1.042 512 V CA -1.129 61.275 62.300 0.172 0.000 0.877 512 V CB 1.696 33.596 31.823 0.129 0.000 0.996 512 V HN 0.851 nan 8.190 nan 0.000 0.425 513 N N 4.660 123.440 118.700 0.133 0.000 2.508 513 N HA 0.242 4.977 4.740 -0.008 0.000 0.264 513 N C -2.038 173.515 175.510 0.071 0.000 1.216 513 N CA -1.048 52.058 53.050 0.095 0.000 0.943 513 N CB 1.211 39.750 38.487 0.087 0.000 1.113 513 N HN 0.273 nan 8.380 nan 0.000 0.447 514 P HA -0.174 nan 4.420 nan 0.000 0.218 514 P C 0.416 177.743 177.300 0.045 0.000 1.146 514 P CA 1.576 64.704 63.100 0.046 0.000 0.813 514 P CB 0.148 31.885 31.700 0.062 0.000 0.778 515 K N -0.896 119.537 120.400 0.056 0.000 2.155 515 K HA -0.094 4.221 4.320 -0.008 0.000 0.203 515 K C 1.669 178.288 176.600 0.031 0.000 1.052 515 K CA 1.122 57.437 56.287 0.047 0.000 0.948 515 K CB -0.376 32.154 32.500 0.051 0.000 0.728 515 K HN 0.119 nan 8.250 nan 0.000 0.448 516 D N 0.583 121.007 120.400 0.041 0.000 2.149 516 D HA -0.087 4.548 4.640 -0.008 0.000 0.201 516 D C 1.705 177.950 176.300 -0.091 0.000 0.972 516 D CA 0.733 54.742 54.000 0.015 0.000 0.835 516 D CB 0.099 40.970 40.800 0.118 0.000 0.966 516 D HN -0.009 nan 8.370 nan 0.000 0.476 517 L N 1.450 122.636 121.223 -0.062 0.000 2.131 517 L HA -0.118 4.217 4.340 -0.008 0.000 0.210 517 L C 2.018 178.843 176.870 -0.075 0.000 1.092 517 L CA 1.426 56.210 54.840 -0.093 0.000 0.759 517 L CB -0.871 41.154 42.059 -0.055 0.000 0.903 517 L HN 0.108 nan 8.230 nan 0.000 0.435 518 E N -0.325 119.853 120.200 -0.037 0.000 2.208 518 E HA -0.198 4.147 4.350 -0.008 0.000 0.193 518 E C 1.662 178.242 176.600 -0.034 0.000 0.988 518 E CA 1.013 57.401 56.400 -0.019 0.000 0.828 518 E CB 0.026 29.733 29.700 0.011 0.000 0.763 518 E HN 0.584 nan 8.360 nan 0.000 0.478 519 K N -0.176 120.195 120.400 -0.049 0.000 2.373 519 K HA 0.206 4.521 4.320 -0.008 0.000 0.200 519 K C 0.124 176.674 176.600 -0.084 0.000 1.054 519 K CA 0.013 56.272 56.287 -0.047 0.000 1.065 519 K CB 1.049 33.538 32.500 -0.019 0.000 0.886 519 K HN -0.160 nan 8.250 nan 0.000 0.546 520 V N 2.456 122.277 119.914 -0.156 0.000 2.531 520 V HA 0.119 4.234 4.120 -0.008 0.000 0.301 520 V C -1.302 174.667 176.094 -0.209 0.000 1.034 520 V CA -0.982 61.178 62.300 -0.233 0.000 0.865 520 V CB 1.658 33.170 31.823 -0.518 0.000 0.995 520 V HN 0.171 nan 8.190 nan 0.000 0.424 521 D N 3.788 124.103 120.400 -0.142 0.000 2.435 521 D HA 0.127 4.762 4.640 -0.008 0.000 0.230 521 D C 0.854 177.083 176.300 -0.118 0.000 1.215 521 D CA -0.180 53.756 54.000 -0.108 0.000 0.947 521 D CB 0.936 41.697 40.800 -0.063 0.000 1.048 521 D HN 0.437 nan 8.370 nan 0.000 0.512 522 I N 3.975 124.453 120.570 -0.153 0.000 2.264 522 I HA -0.245 3.921 4.170 -0.008 0.000 0.248 522 I C 1.962 178.048 176.117 -0.052 0.000 1.111 522 I CA 1.523 62.739 61.300 -0.140 0.000 1.382 522 I CB 0.148 38.065 38.000 -0.139 0.000 1.060 522 I HN 0.279 nan 8.210 nan 0.000 0.418 523 K N 0.010 120.387 120.400 -0.039 0.000 2.057 523 K HA -0.231 4.085 4.320 -0.008 0.000 0.207 523 K C 2.217 178.825 176.600 0.013 0.000 1.049 523 K CA 1.663 57.945 56.287 -0.009 0.000 0.931 523 K CB -0.260 32.236 32.500 -0.007 0.000 0.714 523 K HN 0.267 nan 8.250 nan 0.000 0.440 524 K N 0.970 121.372 120.400 0.003 0.000 2.062 524 K HA -0.086 4.230 4.320 -0.008 0.000 0.205 524 K C 1.982 178.607 176.600 0.042 0.000 1.051 524 K CA 0.940 57.241 56.287 0.023 0.000 0.941 524 K CB 0.115 32.615 32.500 0.000 0.000 0.719 524 K HN -0.086 nan 8.250 nan 0.000 0.440 525 V N 1.533 121.462 119.914 0.024 0.000 2.358 525 V HA -0.198 3.917 4.120 -0.008 0.000 0.246 525 V C 2.361 178.502 176.094 0.079 0.000 1.047 525 V CA 1.756 64.086 62.300 0.050 0.000 1.035 525 V CB -0.459 31.383 31.823 0.031 0.000 0.658 525 V HN 0.336 nan 8.190 nan 0.000 0.452 526 R N 0.178 120.719 120.500 0.069 0.000 2.075 526 R HA -0.077 4.258 4.340 -0.008 0.000 0.232 526 R C 2.428 178.769 176.300 0.068 0.000 1.126 526 R CA 1.418 57.562 56.100 0.073 0.000 0.963 526 R CB -0.623 29.711 30.300 0.057 0.000 0.858 526 R HN 0.513 nan 8.270 nan 0.000 0.435 527 A N 1.174 124.041 122.820 0.078 0.000 1.972 527 A HA -0.194 4.121 4.320 -0.008 0.000 0.219 527 A C 2.193 179.891 177.584 0.190 0.000 1.169 527 A CA 1.877 53.982 52.037 0.114 0.000 0.635 527 A CB -0.573 18.534 19.000 0.178 0.000 0.810 527 A HN 0.460 nan 8.150 nan 0.000 0.446 528 S N -0.345 115.458 115.700 0.172 0.000 2.399 528 S HA -0.120 4.346 4.470 -0.008 0.000 0.231 528 S C 1.700 176.397 174.600 0.161 0.000 1.022 528 S CA 1.333 59.646 58.200 0.189 0.000 0.983 528 S CB -0.898 62.374 63.200 0.120 0.000 0.803 528 S HN 0.258 nan 8.310 nan 0.000 0.480 529 V N 2.322 122.305 119.914 0.114 0.000 2.332 529 V HA -0.146 3.969 4.120 -0.008 0.000 0.248 529 V C 2.555 178.699 176.094 0.082 0.000 1.055 529 V CA 1.883 64.240 62.300 0.095 0.000 1.038 529 V CB -0.844 31.022 31.823 0.072 0.000 0.651 529 V HN 0.511 nan 8.190 nan 0.000 0.450 530 L N -1.773 119.468 121.223 0.030 0.000 2.044 530 L HA -0.145 4.190 4.340 -0.008 0.000 0.205 530 L C 2.558 179.383 176.870 -0.076 0.000 1.075 530 L CA 1.721 56.523 54.840 -0.064 0.000 0.747 530 L CB -0.799 41.147 42.059 -0.189 0.000 0.903 530 L HN 0.277 nan 8.230 nan 0.000 0.435 531 Y N 0.606 120.937 120.300 0.051 0.000 2.274 531 Y HA -0.184 4.361 4.550 -0.008 0.000 0.290 531 Y C 2.387 178.304 175.900 0.029 0.000 1.145 531 Y CA 1.410 59.532 58.100 0.037 0.000 1.203 531 Y CB -0.814 37.658 38.460 0.020 0.000 0.984 531 Y HN 0.281 nan 8.280 nan 0.000 0.533 532 N N -0.450 118.362 118.700 0.187 0.000 2.188 532 N HA -0.192 4.544 4.740 -0.008 0.000 0.184 532 N C 1.717 177.330 175.510 0.171 0.000 1.018 532 N CA 0.897 54.036 53.050 0.148 0.000 0.858 532 N CB -0.164 38.439 38.487 0.193 0.000 0.989 532 N HN 0.498 nan 8.380 nan 0.000 0.426 533 Q N 0.739 120.640 119.800 0.168 0.000 2.050 533 Q HA -0.206 4.129 4.340 -0.008 0.000 0.202 533 Q C 1.468 177.556 176.000 0.147 0.000 0.980 533 Q CA 1.436 57.352 55.803 0.187 0.000 0.840 533 Q CB -0.192 28.666 28.738 0.200 0.000 0.898 533 Q HN 0.345 nan 8.270 nan 0.000 0.424 534 D N 0.847 121.313 120.400 0.112 0.000 2.133 534 D HA -0.202 4.433 4.640 -0.008 0.000 0.195 534 D C 1.369 177.690 176.300 0.035 0.000 0.997 534 D CA 1.480 55.534 54.000 0.090 0.000 0.840 534 D CB 0.037 40.898 40.800 0.101 0.000 0.947 534 D HN 0.245 nan 8.370 nan 0.000 0.452 535 E N -1.509 118.666 120.200 -0.042 0.000 2.265 535 E HA -0.149 4.196 4.350 -0.008 0.000 0.196 535 E C 1.366 177.798 176.600 -0.281 0.000 0.996 535 E CA 0.750 57.033 56.400 -0.196 0.000 0.832 535 E CB 0.026 29.518 29.700 -0.347 0.000 0.756 535 E HN 0.551 nan 8.360 nan 0.000 0.491 536 H N -0.861 118.240 119.070 0.051 0.000 2.652 536 H HA 0.204 4.756 4.556 -0.008 0.000 0.274 536 H C 0.302 175.643 175.328 0.020 0.000 1.021 536 H CA -0.007 56.061 56.048 0.033 0.000 1.187 536 H CB 0.425 30.206 29.762 0.033 0.000 1.505 536 H HN 0.066 nan 8.280 nan 0.000 0.530 537 L N 1.693 122.979 121.223 0.105 0.000 2.371 537 L HA 0.028 4.364 4.340 -0.008 0.000 0.272 537 L C 1.666 178.556 176.870 0.033 0.000 1.124 537 L CA -0.166 54.705 54.840 0.052 0.000 0.816 537 L CB 1.308 43.389 42.059 0.036 0.000 1.129 537 L HN 0.138 nan 8.230 nan 0.000 0.448 538 S N 1.020 116.730 115.700 0.016 0.000 2.436 538 S HA 0.050 4.515 4.470 -0.008 0.000 0.228 538 S C 0.618 175.220 174.600 0.002 0.000 1.014 538 S CA 0.396 58.603 58.200 0.012 0.000 0.950 538 S CB 0.091 63.296 63.200 0.009 0.000 0.784 538 S HN 0.412 nan 8.310 nan 0.000 0.504 539 K N 1.323 121.720 120.400 -0.004 0.000 2.244 539 K HA 0.460 4.775 4.320 -0.008 0.000 0.260 539 K C -0.124 176.473 176.600 -0.004 0.000 0.951 539 K CA -0.266 56.012 56.287 -0.016 0.000 0.826 539 K CB 1.592 34.079 32.500 -0.022 0.000 1.108 539 K HN 0.231 nan 8.250 nan 0.000 0.433 540 R N 1.237 121.729 120.500 -0.014 0.000 2.565 540 R HA 0.179 4.514 4.340 -0.008 0.000 0.347 540 R C -0.337 175.959 176.300 -0.006 0.000 1.010 540 R CA -0.124 55.983 56.100 0.011 0.000 1.126 540 R CB 0.746 31.062 30.300 0.027 0.000 1.331 540 R HN 0.297 nan 8.270 nan 0.000 0.552 541 K N -0.279 120.075 120.400 -0.077 0.000 2.345 541 K HA 0.334 4.649 4.320 -0.008 0.000 0.255 541 K C 0.356 176.861 176.600 -0.159 0.000 0.934 541 K CA -0.371 55.825 56.287 -0.150 0.000 0.801 541 K CB 2.147 34.418 32.500 -0.381 0.000 1.137 541 K HN -0.188 nan 8.250 nan 0.000 0.424 542 S N 1.263 116.930 115.700 -0.056 0.000 2.383 542 S HA -0.177 4.288 4.470 -0.008 0.000 0.229 542 S C 1.532 176.121 174.600 -0.019 0.000 1.030 542 S CA 1.294 59.480 58.200 -0.023 0.000 1.002 542 S CB -0.412 62.799 63.200 0.018 0.000 0.829 542 S HN 0.712 nan 8.310 nan 0.000 0.467 543 H N 0.420 119.487 119.070 -0.004 0.000 2.556 543 H HA 0.253 4.804 4.556 -0.008 0.000 0.268 543 H C 0.782 176.135 175.328 0.041 0.000 0.996 543 H CA 0.541 56.615 56.048 0.043 0.000 1.157 543 H CB -0.243 29.635 29.762 0.194 0.000 1.355 543 H HN 0.477 nan 8.280 nan 0.000 0.597 544 E N 0.698 120.761 120.200 -0.228 0.000 2.481 544 E HA -0.017 4.328 4.350 -0.008 0.000 0.198 544 E C 0.217 176.795 176.600 -0.036 0.000 1.027 544 E CA -0.396 55.925 56.400 -0.132 0.000 0.900 544 E CB 0.334 29.922 29.700 -0.186 0.000 0.993 544 E HN 0.201 nan 8.360 nan 0.000 0.482 545 N N 2.114 120.804 118.700 -0.017 0.000 2.429 545 N HA -0.069 4.666 4.740 -0.008 0.000 0.271 545 N C 1.072 176.627 175.510 0.077 0.000 1.272 545 N CA 0.505 53.575 53.050 0.034 0.000 0.921 545 N CB 1.084 39.583 38.487 0.019 0.000 1.128 545 N HN 0.090 nan 8.380 nan 0.000 0.481 546 T N 1.610 116.217 114.554 0.088 0.000 2.777 546 T HA -0.071 4.274 4.350 -0.008 0.000 0.266 546 T C 1.747 176.538 174.700 0.152 0.000 1.040 546 T CA 1.100 63.261 62.100 0.102 0.000 1.141 546 T CB -0.303 68.613 68.868 0.080 0.000 0.868 546 T HN 0.409 nan 8.240 nan 0.000 0.444 547 A N 1.364 124.306 122.820 0.203 0.000 1.933 547 A HA 0.189 4.505 4.320 -0.008 0.000 0.218 547 A C 2.382 180.195 177.584 0.381 0.000 1.175 547 A CA 1.442 53.648 52.037 0.282 0.000 0.628 547 A CB -0.891 18.284 19.000 0.291 0.000 0.814 547 A HN 0.597 nan 8.150 nan 0.000 0.444 548 L N -0.443 120.982 121.223 0.336 0.000 2.056 548 L HA -0.098 4.238 4.340 -0.008 0.000 0.207 548 L C 2.307 179.324 176.870 0.245 0.000 1.078 548 L CA 1.422 56.372 54.840 0.183 0.000 0.749 548 L CB -0.221 41.767 42.059 -0.120 0.000 0.901 548 L HN 0.157 nan 8.230 nan 0.000 0.433 549 V N 0.310 120.332 119.914 0.180 0.000 2.407 549 V HA -0.306 3.809 4.120 -0.008 0.000 0.248 549 V C 2.568 178.779 176.094 0.195 0.000 1.055 549 V CA 2.103 64.507 62.300 0.173 0.000 1.049 549 V CB -0.614 31.280 31.823 0.117 0.000 0.662 549 V HN 0.468 nan 8.190 nan 0.000 0.455 550 K N -0.565 119.945 120.400 0.182 0.000 2.057 550 K HA -0.194 4.122 4.320 -0.008 0.000 0.207 550 K C 2.210 178.917 176.600 0.177 0.000 1.049 550 K CA 1.895 58.288 56.287 0.176 0.000 0.931 550 K CB -0.284 32.325 32.500 0.180 0.000 0.714 550 K HN 0.423 nan 8.250 nan 0.000 0.440 551 M N 0.002 119.676 119.600 0.123 0.000 2.080 551 M HA -0.234 4.241 4.480 -0.008 0.000 0.260 551 M C 1.701 177.976 176.300 -0.042 0.000 1.068 551 M CA 1.784 56.959 55.300 -0.208 0.000 1.109 551 M CB -0.147 32.142 32.600 -0.519 0.000 1.342 551 M HN 0.100 nan 8.290 nan 0.000 0.405 552 Y N 0.196 120.551 120.300 0.091 0.000 2.200 552 Y HA -0.278 4.267 4.550 -0.008 0.000 0.290 552 Y C 2.695 178.665 175.900 0.117 0.000 1.137 552 Y CA 2.202 60.397 58.100 0.159 0.000 1.163 552 Y CB -0.564 37.956 38.460 0.099 0.000 0.988 552 Y HN 0.428 nan 8.280 nan 0.000 0.518 553 Q N 0.531 120.477 119.800 0.244 0.000 2.124 553 Q HA -0.180 4.155 4.340 -0.008 0.000 0.202 553 Q C 1.178 177.253 176.000 0.125 0.000 0.977 553 Q CA 2.259 58.155 55.803 0.156 0.000 0.850 553 Q CB -0.250 28.565 28.738 0.128 0.000 0.901 553 Q HN 0.568 nan 8.270 nan 0.000 0.429 554 N N -1.995 116.792 118.700 0.144 0.000 2.405 554 N HA 0.014 4.749 4.740 -0.008 0.000 0.175 554 N C 0.607 176.212 175.510 0.158 0.000 1.051 554 N CA 0.619 53.757 53.050 0.147 0.000 0.899 554 N CB 0.222 38.826 38.487 0.195 0.000 1.000 554 N HN 0.213 nan 8.380 nan 0.000 0.451 555 Y N -1.079 119.190 120.300 -0.053 0.000 2.921 555 Y HA 0.263 4.808 4.550 -0.008 0.000 0.246 555 Y C 0.850 176.562 175.900 -0.312 0.000 1.030 555 Y CA 0.045 58.017 58.100 -0.212 0.000 1.338 555 Y CB 0.119 38.416 38.460 -0.272 0.000 1.493 555 Y HN -0.186 nan 8.280 nan 0.000 0.452 556 F N 0.691 120.603 119.950 -0.063 0.000 2.569 556 F HA 0.361 4.884 4.527 -0.008 0.000 0.295 556 F C 1.681 177.454 175.800 -0.046 0.000 1.115 556 F CA 1.166 59.071 58.000 -0.157 0.000 1.450 556 F CB -0.161 38.606 39.000 -0.388 0.000 1.107 556 F HN 0.295 nan 8.300 nan 0.000 0.563 557 G N 0.109 109.033 108.800 0.206 0.000 2.496 557 G HA2 -0.243 3.713 3.960 -0.008 0.000 0.243 557 G HA3 -0.243 3.713 3.960 -0.008 0.000 0.243 557 G C -0.501 174.559 174.900 0.266 0.000 1.176 557 G CA -0.591 44.615 45.100 0.177 0.000 0.940 557 G HN 0.080 nan 8.290 nan 0.000 0.573 558 K N 2.839 123.332 120.400 0.155 0.000 2.130 558 K HA 0.626 4.941 4.320 -0.008 0.000 0.268 558 K C -1.953 174.719 176.600 0.119 0.000 0.983 558 K CA -1.944 54.398 56.287 0.092 0.000 0.893 558 K CB 1.320 33.812 32.500 -0.014 0.000 1.066 558 K HN 0.400 nan 8.250 nan 0.000 0.450 559 P HA 0.008 nan 4.420 nan 0.000 0.268 559 P C 0.370 177.707 177.300 0.061 0.000 1.208 559 P CA 0.404 63.552 63.100 0.080 0.000 0.777 559 P CB 0.504 32.136 31.700 -0.114 0.000 0.875 560 G N 0.784 109.673 108.800 0.149 0.000 2.175 560 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.265 560 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.265 560 G C 0.048 174.972 174.900 0.041 0.000 0.979 560 G CA 0.925 46.120 45.100 0.158 0.000 0.663 560 G HN 0.836 nan 8.290 nan 0.000 0.533 561 E N -2.208 118.010 120.200 0.032 0.000 2.433 561 E HA 0.659 5.004 4.350 -0.008 0.000 0.264 561 E C 1.200 177.817 176.600 0.028 0.000 0.960 561 E CA -0.512 55.870 56.400 -0.030 0.000 0.866 561 E CB 0.634 30.298 29.700 -0.059 0.000 1.615 561 E HN 1.576 nan 8.360 nan 0.000 0.442 562 G N 1.067 109.870 108.800 0.005 0.000 2.652 562 G HA2 -0.454 3.501 3.960 -0.008 0.000 0.318 562 G HA3 -0.454 3.501 3.960 -0.008 0.000 0.318 562 G C 0.788 175.724 174.900 0.061 0.000 1.295 562 G CA 1.241 46.358 45.100 0.027 0.000 0.999 562 G HN 0.710 nan 8.290 nan 0.000 0.548 563 R N 0.514 121.059 120.500 0.075 0.000 2.115 563 R HA 0.176 4.511 4.340 -0.008 0.000 0.230 563 R C 3.145 179.556 176.300 0.184 0.000 1.111 563 R CA 2.249 58.419 56.100 0.117 0.000 0.976 563 R CB -0.620 29.741 30.300 0.101 0.000 0.870 563 R HN 0.784 nan 8.270 nan 0.000 0.445 564 A N -0.330 122.592 122.820 0.171 0.000 1.877 564 A HA -0.237 4.078 4.320 -0.008 0.000 0.216 564 A C 1.959 179.485 177.584 -0.097 0.000 1.186 564 A CA 1.858 53.908 52.037 0.022 0.000 0.620 564 A CB -0.871 18.182 19.000 0.088 0.000 0.822 564 A HN 0.657 nan 8.150 nan 0.000 0.443 565 H N -0.215 118.702 119.070 -0.254 0.000 2.457 565 H HA -0.078 4.474 4.556 -0.008 0.000 0.294 565 H C 1.945 177.051 175.328 -0.370 0.000 1.064 565 H CA 1.721 57.400 56.048 -0.614 0.000 1.330 565 H CB -0.014 29.524 29.762 -0.373 0.000 1.395 565 H HN 0.633 nan 8.280 nan 0.000 0.541 566 E N 0.782 120.907 120.200 -0.126 0.000 2.216 566 E HA -0.080 4.265 4.350 -0.008 0.000 0.192 566 E C 1.655 178.211 176.600 -0.074 0.000 0.988 566 E CA 1.441 57.781 56.400 -0.100 0.000 0.834 566 E CB 0.096 29.807 29.700 0.018 0.000 0.772 566 E HN 0.846 nan 8.360 nan 0.000 0.479 567 I N -2.958 117.606 120.570 -0.009 0.000 4.526 567 I HA 0.180 4.345 4.170 -0.008 0.000 0.330 567 I C 1.311 177.475 176.117 0.078 0.000 1.323 567 I CA -0.276 61.059 61.300 0.060 0.000 1.218 567 I CB 0.261 38.349 38.000 0.148 0.000 1.233 567 I HN -0.107 nan 8.210 nan 0.000 0.430 568 L N 1.298 122.557 121.223 0.060 0.000 2.653 568 L HA 0.339 4.674 4.340 -0.008 0.000 0.231 568 L C -0.101 176.964 176.870 0.325 0.000 1.153 568 L CA 0.021 54.933 54.840 0.120 0.000 0.933 568 L CB -0.581 41.474 42.059 -0.007 0.000 1.175 568 L HN 0.297 nan 8.230 nan 0.000 0.473 569 H N -0.951 118.106 119.070 -0.022 0.000 2.797 569 H HA 0.600 5.151 4.556 -0.008 0.000 0.362 569 H C -1.403 173.964 175.328 0.064 0.000 1.183 569 H CA -1.254 54.792 56.048 -0.002 0.000 1.197 569 H CB 2.050 31.744 29.762 -0.113 0.000 1.835 569 H HN -0.152 nan 8.280 nan 0.000 0.567 570 F N 0.791 120.731 119.950 -0.017 0.000 2.623 570 F HA 0.351 4.872 4.527 -0.009 0.000 0.323 570 F C -1.637 174.026 175.800 -0.229 0.000 1.158 570 F CA -0.710 57.198 58.000 -0.153 0.000 1.030 570 F CB 1.161 40.035 39.000 -0.209 0.000 1.280 570 F HN 0.156 nan 8.300 nan 0.000 0.474 571 K N 4.858 124.925 120.400 -0.556 0.000 2.259 571 K HA 0.406 4.721 4.320 -0.008 0.000 0.249 571 K C -1.679 174.622 176.600 -0.499 0.000 0.942 571 K CA -0.715 55.373 56.287 -0.333 0.000 0.816 571 K CB 1.982 34.386 32.500 -0.160 0.000 1.155 571 K HN 0.597 nan 8.250 nan 0.000 0.428 572 Y N 1.455 121.768 120.300 0.020 0.000 2.328 572 Y HA 0.240 4.785 4.550 -0.008 0.000 0.337 572 Y C 1.373 177.273 175.900 -0.000 0.000 1.008 572 Y CA -0.330 57.799 58.100 0.049 0.000 1.129 572 Y CB 1.453 39.971 38.460 0.096 0.000 1.185 572 Y HN 0.451 nan 8.280 nan 0.000 0.476 573 K N 2.552 123.016 120.400 0.107 0.000 2.314 573 K HA 0.097 4.412 4.320 -0.008 0.000 0.198 573 K C -0.156 176.489 176.600 0.075 0.000 1.045 573 K CA 0.624 56.945 56.287 0.057 0.000 0.988 573 K CB 0.372 32.880 32.500 0.013 0.000 0.783 573 K HN 0.642 nan 8.250 nan 0.000 0.484 574 K N 0.000 120.469 120.400 0.115 0.000 2.780 574 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 574 K CA 0.000 56.333 56.287 0.077 0.000 0.838 574 K CB 0.000 32.531 32.500 0.052 0.000 1.064 574 K HN 0.000 nan 8.250 nan 0.000 0.543