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 2v3c_1_C DATA FIRST_RESID 2 DATA SEQUENCE MDKLGENLNK ALNKLKAAAF VDKKLIKEVI KDIQRALIQA DVNVKLVLKM DATA SEQUENCE SKEIERRALE EKTPKGLSKK EHIIKIVYEE LVKLLGEEAK KLELNPKKQN DATA SEQUENCE VILLVGIQGS GKTTTAAKLA RYIQKRGLKP ALIAADTYRP AAYEQLKQLA DATA SEQUENCE EKIHVPIYGD ETRTKSPVDI VKEGMEKFKK ADVLIIDTAG RHKEEKGLLE DATA SEQUENCE EMKQIKEITN PDEIILVIDG TIGQQAGIQA KAFKEAVGEI GSIIVTKLDG DATA SEQUENCE SAKGGGALSA VAETKAPIKF IGIGEGIDDL EPFDPKKFIS RLLGMGDLES DATA SEQUENCE LLEKAEDMVD EKTEESIDAI MRGKFTLNEL MTQLEAIENM XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXLTEAKIK KYKVIISSMT KEERENPKII KASRIRRIAR DATA SEQUENCE GSGTTENDVR EVLRYYETTK NAIDKLH 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.322 176.300 0.036 0.000 1.140 2 M CA 0.000 55.343 55.300 0.072 0.000 0.988 2 M CB 0.000 32.637 32.600 0.061 0.000 1.302 3 D N -0.040 120.372 120.400 0.020 0.000 2.469 3 D HA 0.133 4.773 4.640 -0.000 0.000 0.240 3 D C 1.460 177.760 176.300 0.000 0.000 1.087 3 D CA 0.632 54.631 54.000 -0.001 0.000 0.876 3 D CB 0.722 41.523 40.800 0.002 0.000 1.160 3 D HN 0.251 nan 8.370 nan 0.000 0.497 4 K N 0.818 121.223 120.400 0.009 0.000 2.228 4 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 4 K C 1.846 178.453 176.600 0.011 0.000 1.051 4 K CA 0.368 56.661 56.287 0.009 0.000 0.960 4 K CB 0.228 32.734 32.500 0.011 0.000 0.743 4 K HN 0.075 nan 8.250 nan 0.000 0.458 5 L N 0.514 121.747 121.223 0.017 0.000 1.976 5 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 5 L C 2.205 179.082 176.870 0.011 0.000 1.071 5 L CA 2.171 57.025 54.840 0.022 0.000 0.746 5 L CB -1.008 41.075 42.059 0.040 0.000 0.890 5 L HN 0.454 nan 8.230 nan 0.000 0.432 6 G N -0.743 108.054 108.800 -0.004 0.000 2.470 6 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.220 6 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.220 6 G C 1.315 176.209 174.900 -0.011 0.000 1.121 6 G CA 1.006 46.094 45.100 -0.021 0.000 0.766 6 G HN 0.537 nan 8.290 nan 0.000 0.553 7 E N 1.586 121.783 120.200 -0.005 0.000 2.011 7 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 7 E C 2.128 178.729 176.600 0.002 0.000 0.979 7 E CA 1.402 57.800 56.400 -0.002 0.000 0.822 7 E CB -0.868 28.831 29.700 -0.000 0.000 0.782 7 E HN 0.228 nan 8.360 nan 0.000 0.459 8 N N -0.775 117.928 118.700 0.005 0.000 2.519 8 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 8 N C 1.421 176.937 175.510 0.009 0.000 1.062 8 N CA 0.699 53.753 53.050 0.007 0.000 0.910 8 N CB -0.130 38.362 38.487 0.009 0.000 0.958 8 N HN 0.302 nan 8.380 nan 0.000 0.445 9 L N 0.346 121.575 121.223 0.011 0.000 2.062 9 L HA 0.141 4.481 4.340 -0.000 0.000 0.202 9 L C 1.639 178.519 176.870 0.015 0.000 1.079 9 L CA 1.350 56.199 54.840 0.015 0.000 0.755 9 L CB -1.144 40.927 42.059 0.020 0.000 0.913 9 L HN 0.100 nan 8.230 nan 0.000 0.445 10 N N -0.065 118.642 118.700 0.012 0.000 2.586 10 N HA -0.249 4.491 4.740 -0.000 0.000 0.191 10 N C 1.601 177.115 175.510 0.007 0.000 1.085 10 N CA 0.908 53.964 53.050 0.011 0.000 0.921 10 N CB -0.179 38.310 38.487 0.004 0.000 0.954 10 N HN 0.285 nan 8.380 nan 0.000 0.448 11 K N -1.123 119.280 120.400 0.006 0.000 2.486 11 K HA 0.151 4.471 4.320 -0.000 0.000 0.194 11 K C 1.351 177.953 176.600 0.004 0.000 1.033 11 K CA 0.710 56.999 56.287 0.003 0.000 1.004 11 K CB 0.101 32.603 32.500 0.003 0.000 0.798 11 K HN 0.237 nan 8.250 nan 0.000 0.495 12 A N 0.102 122.927 122.820 0.008 0.000 1.944 12 A HA 0.106 4.426 4.320 -0.000 0.000 0.207 12 A C 1.767 179.357 177.584 0.011 0.000 1.265 12 A CA 0.083 52.126 52.037 0.009 0.000 0.712 12 A CB -0.290 18.717 19.000 0.013 0.000 0.915 12 A HN 0.177 nan 8.150 nan 0.000 0.470 13 L N 0.713 121.946 121.223 0.017 0.000 2.043 13 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 13 L C 2.484 179.359 176.870 0.008 0.000 1.075 13 L CA 2.048 56.900 54.840 0.019 0.000 0.752 13 L CB -1.092 40.983 42.059 0.025 0.000 0.891 13 L HN 0.690 nan 8.230 nan 0.000 0.432 14 N N 0.791 119.494 118.700 0.004 0.000 2.005 14 N HA -0.273 4.467 4.740 -0.000 0.000 0.199 14 N C 1.773 177.279 175.510 -0.008 0.000 1.054 14 N CA 1.840 54.888 53.050 -0.003 0.000 0.864 14 N CB -0.107 38.378 38.487 -0.004 0.000 1.063 14 N HN 0.028 nan 8.380 nan 0.000 0.428 15 K N -0.130 120.266 120.400 -0.006 0.000 2.184 15 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 15 K C 0.311 176.901 176.600 -0.016 0.000 1.048 15 K CA 0.900 57.180 56.287 -0.010 0.000 0.931 15 K CB -1.046 31.451 32.500 -0.005 0.000 0.718 15 K HN 0.423 nan 8.250 nan 0.000 0.465 16 L N 2.330 123.547 121.223 -0.009 0.000 2.433 16 L HA 0.007 4.347 4.340 -0.000 0.000 0.284 16 L C 1.576 178.430 176.870 -0.026 0.000 1.120 16 L CA -0.083 54.750 54.840 -0.012 0.000 0.879 16 L CB 0.444 42.508 42.059 0.008 0.000 1.232 16 L HN 0.195 nan 8.230 nan 0.000 0.454 17 K N 2.838 123.205 120.400 -0.055 0.000 2.290 17 K HA 0.636 4.956 4.320 -0.000 0.000 0.225 17 K C 1.007 177.530 176.600 -0.128 0.000 1.060 17 K CA 0.407 56.648 56.287 -0.076 0.000 0.903 17 K CB 0.246 32.696 32.500 -0.083 0.000 1.158 17 K HN 0.366 nan 8.250 nan 0.000 0.460 18 A N 0.211 122.891 122.820 -0.234 0.000 3.370 18 A HA 0.268 4.588 4.320 -0.000 0.000 0.198 18 A C 1.838 179.020 177.584 -0.671 0.000 1.513 18 A CA 0.646 52.384 52.037 -0.498 0.000 1.265 18 A CB -1.423 17.364 19.000 -0.355 0.000 0.913 18 A HN 0.411 nan 8.150 nan 0.000 0.394 19 A N 0.702 123.310 122.820 -0.354 0.000 1.997 19 A HA 0.092 4.412 4.320 -0.000 0.000 0.237 19 A C 1.688 179.106 177.584 -0.276 0.000 1.807 19 A CA 3.023 54.907 52.037 -0.255 0.000 0.863 19 A CB -1.375 17.541 19.000 -0.141 0.000 0.821 19 A HN 2.303 nan 8.150 nan 0.000 0.500 20 A N -1.480 121.229 122.820 -0.186 0.000 2.736 20 A HA 0.564 4.884 4.320 -0.000 0.000 0.335 20 A C -0.311 177.236 177.584 -0.062 0.000 1.446 20 A CA -0.710 51.274 52.037 -0.088 0.000 1.028 20 A CB -0.775 18.206 19.000 -0.031 0.000 1.154 20 A HN 0.375 nan 8.150 nan 0.000 0.507 21 F N 1.489 121.441 119.950 0.004 0.000 2.568 21 F HA 0.019 4.546 4.527 -0.000 0.000 0.394 21 F C 1.459 177.262 175.800 0.005 0.000 1.032 21 F CA 1.218 59.222 58.000 0.006 0.000 1.242 21 F CB 0.177 39.181 39.000 0.007 0.000 0.966 21 F HN 0.576 nan 8.300 nan 0.000 0.560 22 V N 2.948 122.981 119.914 0.199 0.000 2.726 22 V HA -0.138 3.982 4.120 -0.000 0.000 0.304 22 V C 1.042 177.192 176.094 0.094 0.000 1.115 22 V CA -0.104 62.262 62.300 0.110 0.000 1.264 22 V CB 0.683 32.558 31.823 0.086 0.000 0.867 22 V HN 0.876 nan 8.190 nan 0.000 0.498 23 D N 4.402 124.838 120.400 0.060 0.000 2.106 23 D HA -0.063 4.577 4.640 -0.000 0.000 0.203 23 D C 1.631 177.951 176.300 0.033 0.000 0.977 23 D CA 2.020 56.048 54.000 0.045 0.000 0.844 23 D CB 0.416 41.236 40.800 0.033 0.000 1.002 23 D HN 1.062 nan 8.370 nan 0.000 0.461 24 K N -1.745 118.671 120.400 0.027 0.000 1.656 24 K HA 0.063 4.383 4.320 -0.000 0.000 0.113 24 K C 0.775 177.382 176.600 0.011 0.000 2.123 24 K CA 0.169 56.466 56.287 0.017 0.000 0.953 24 K CB -0.823 31.684 32.500 0.012 0.000 2.266 24 K HN -0.027 nan 8.250 nan 0.000 0.343 25 K N 0.567 120.975 120.400 0.013 0.000 2.424 25 K HA 0.302 4.622 4.320 -0.000 0.000 0.198 25 K C 1.445 178.051 176.600 0.009 0.000 1.190 25 K CA 0.270 56.563 56.287 0.009 0.000 0.935 25 K CB 0.293 32.798 32.500 0.009 0.000 1.087 25 K HN 0.141 nan 8.250 nan 0.000 0.524 26 L N 2.247 123.478 121.223 0.013 0.000 2.151 26 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 26 L C 1.746 178.621 176.870 0.009 0.000 1.084 26 L CA 1.666 56.513 54.840 0.012 0.000 0.764 26 L CB -0.488 41.581 42.059 0.017 0.000 0.891 26 L HN 0.300 nan 8.230 nan 0.000 0.435 27 I N 0.129 120.704 120.570 0.008 0.000 2.163 27 I HA -0.394 3.776 4.170 -0.000 0.000 0.243 27 I C 2.632 178.750 176.117 0.001 0.000 1.085 27 I CA 1.821 63.122 61.300 0.002 0.000 1.347 27 I CB -0.542 37.455 38.000 -0.006 0.000 1.044 27 I HN 0.294 nan 8.210 nan 0.000 0.408 28 K N 1.218 121.619 120.400 0.002 0.000 2.044 28 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 28 K C 2.140 178.742 176.600 0.003 0.000 1.049 28 K CA 1.776 58.064 56.287 0.002 0.000 0.927 28 K CB -0.217 32.285 32.500 0.002 0.000 0.713 28 K HN 0.214 nan 8.250 nan 0.000 0.443 29 E N 0.510 120.712 120.200 0.003 0.000 2.396 29 E HA -0.144 4.206 4.350 -0.000 0.000 0.200 29 E C 1.499 178.101 176.600 0.003 0.000 1.023 29 E CA 0.931 57.333 56.400 0.003 0.000 0.857 29 E CB 0.246 29.947 29.700 0.002 0.000 0.775 29 E HN 0.255 nan 8.360 nan 0.000 0.525 30 V N 0.446 120.362 119.914 0.004 0.000 2.581 30 V HA -0.140 3.980 4.120 -0.000 0.000 0.240 30 V C 2.311 178.409 176.094 0.007 0.000 1.054 30 V CA 0.341 62.645 62.300 0.006 0.000 1.076 30 V CB -0.233 31.595 31.823 0.008 0.000 0.748 30 V HN 0.149 nan 8.190 nan 0.000 0.474 31 I N 0.895 121.468 120.570 0.006 0.000 2.068 31 I HA -0.319 3.851 4.170 -0.000 0.000 0.238 31 I C 2.402 178.523 176.117 0.006 0.000 1.046 31 I CA 1.910 63.213 61.300 0.006 0.000 1.306 31 I CB -1.444 36.558 38.000 0.003 0.000 1.023 31 I HN 0.320 nan 8.210 nan 0.000 0.399 32 K N 0.036 120.439 120.400 0.005 0.000 2.189 32 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 32 K C 1.629 178.233 176.600 0.006 0.000 1.046 32 K CA 1.768 58.058 56.287 0.005 0.000 0.928 32 K CB -0.080 32.422 32.500 0.004 0.000 0.720 32 K HN 0.419 nan 8.250 nan 0.000 0.458 33 D N -0.359 120.045 120.400 0.007 0.000 2.388 33 D HA 0.075 4.715 4.640 -0.000 0.000 0.208 33 D C 1.724 178.030 176.300 0.011 0.000 1.035 33 D CA 0.242 54.247 54.000 0.008 0.000 0.875 33 D CB 0.342 41.146 40.800 0.007 0.000 0.984 33 D HN 0.145 nan 8.370 nan 0.000 0.508 34 I N 1.695 122.273 120.570 0.012 0.000 2.286 34 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 34 I C 2.678 178.805 176.117 0.017 0.000 1.115 34 I CA 1.129 62.439 61.300 0.016 0.000 1.392 34 I CB -0.005 38.005 38.000 0.018 0.000 1.065 34 I HN 0.076 nan 8.210 nan 0.000 0.418 35 Q N 0.758 120.566 119.800 0.013 0.000 2.096 35 Q HA -0.210 4.130 4.340 -0.000 0.000 0.197 35 Q C 2.288 178.296 176.000 0.013 0.000 0.964 35 Q CA 0.979 56.790 55.803 0.013 0.000 0.838 35 Q CB -0.403 28.341 28.738 0.010 0.000 0.906 35 Q HN 0.292 nan 8.270 nan 0.000 0.444 36 R N 0.342 120.848 120.500 0.011 0.000 2.152 36 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 36 R C 2.274 178.581 176.300 0.013 0.000 1.117 36 R CA 1.102 57.209 56.100 0.010 0.000 0.981 36 R CB -0.365 29.940 30.300 0.008 0.000 0.870 36 R HN 0.466 nan 8.270 nan 0.000 0.451 37 A N 0.966 123.795 122.820 0.015 0.000 1.883 37 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 37 A C 2.063 179.660 177.584 0.022 0.000 1.186 37 A CA 1.309 53.356 52.037 0.018 0.000 0.624 37 A CB -0.610 18.402 19.000 0.019 0.000 0.822 37 A HN 0.282 nan 8.150 nan 0.000 0.444 38 L N -0.252 120.985 121.223 0.023 0.000 1.994 38 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 38 L C 2.640 179.523 176.870 0.021 0.000 1.071 38 L CA 1.820 56.675 54.840 0.026 0.000 0.745 38 L CB -0.881 41.192 42.059 0.024 0.000 0.892 38 L HN 0.479 nan 8.230 nan 0.000 0.431 39 I N -0.678 119.902 120.570 0.015 0.000 2.127 39 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 39 I C 2.507 178.631 176.117 0.012 0.000 1.075 39 I CA 1.560 62.867 61.300 0.012 0.000 1.334 39 I CB -0.827 37.178 38.000 0.009 0.000 1.040 39 I HN 0.363 nan 8.210 nan 0.000 0.405 40 Q N 1.000 120.808 119.800 0.013 0.000 2.291 40 Q HA -0.085 4.255 4.340 -0.000 0.000 0.206 40 Q C 1.815 177.824 176.000 0.016 0.000 0.976 40 Q CA 1.347 57.158 55.803 0.012 0.000 0.875 40 Q CB -0.165 28.581 28.738 0.012 0.000 0.927 40 Q HN 0.640 nan 8.270 nan 0.000 0.450 41 A N 1.271 124.103 122.820 0.020 0.000 2.476 41 A HA 0.005 4.325 4.320 -0.000 0.000 0.263 41 A C -0.214 177.384 177.584 0.023 0.000 1.342 41 A CA -0.236 51.817 52.037 0.027 0.000 0.926 41 A CB 0.009 19.032 19.000 0.038 0.000 1.019 41 A HN 0.257 nan 8.150 nan 0.000 0.515 42 D N 0.064 120.474 120.400 0.016 0.000 3.091 42 D HA -0.140 4.500 4.640 -0.000 0.000 0.215 42 D C -0.747 175.559 176.300 0.010 0.000 1.214 42 D CA 0.869 54.875 54.000 0.010 0.000 0.870 42 D CB -0.690 40.114 40.800 0.007 0.000 0.874 42 D HN 0.182 nan 8.370 nan 0.000 0.393 43 V N 2.855 122.776 119.914 0.011 0.000 2.628 43 V HA 0.203 4.323 4.120 -0.000 0.000 0.306 43 V C 0.779 176.876 176.094 0.005 0.000 1.045 43 V CA -0.980 61.325 62.300 0.009 0.000 0.905 43 V CB 1.881 33.713 31.823 0.015 0.000 0.997 43 V HN 0.519 nan 8.190 nan 0.000 0.436 44 N N 3.871 122.571 118.700 0.001 0.000 2.396 44 N HA -0.048 4.692 4.740 -0.000 0.000 0.287 44 N C 1.033 176.545 175.510 0.002 0.000 1.316 44 N CA 0.936 53.987 53.050 0.000 0.000 0.972 44 N CB 0.726 39.212 38.487 -0.002 0.000 1.341 44 N HN 0.540 nan 8.380 nan 0.000 0.487 45 V N 4.686 124.602 119.914 0.003 0.000 2.258 45 V HA -0.417 3.703 4.120 -0.000 0.000 0.259 45 V C 2.325 178.421 176.094 0.003 0.000 1.076 45 V CA 2.626 64.928 62.300 0.003 0.000 1.084 45 V CB -0.673 31.152 31.823 0.003 0.000 0.706 45 V HN 0.930 nan 8.190 nan 0.000 0.461 46 K N -0.967 119.434 120.400 0.002 0.000 2.218 46 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 46 K C 2.035 178.636 176.600 0.002 0.000 1.046 46 K CA 2.114 58.402 56.287 0.001 0.000 0.933 46 K CB -0.258 32.242 32.500 0.000 0.000 0.728 46 K HN 0.656 nan 8.250 nan 0.000 0.454 47 L N -0.000 121.224 121.223 0.002 0.000 2.109 47 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 47 L C 2.337 179.210 176.870 0.004 0.000 1.086 47 L CA 0.613 55.455 54.840 0.002 0.000 0.760 47 L CB -0.295 41.766 42.059 0.002 0.000 0.910 47 L HN -0.011 nan 8.230 nan 0.000 0.437 48 V N 0.072 119.989 119.914 0.005 0.000 2.358 48 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 48 V C 2.335 178.432 176.094 0.005 0.000 1.047 48 V CA 1.315 63.619 62.300 0.007 0.000 1.035 48 V CB -0.333 31.495 31.823 0.008 0.000 0.658 48 V HN 0.278 nan 8.190 nan 0.000 0.452 49 L N -0.283 120.942 121.223 0.004 0.000 2.275 49 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 49 L C 2.202 179.074 176.870 0.003 0.000 1.119 49 L CA 1.684 56.526 54.840 0.003 0.000 0.790 49 L CB -0.927 41.133 42.059 0.003 0.000 0.919 49 L HN 0.326 nan 8.230 nan 0.000 0.443 50 K N -0.627 119.774 120.400 0.003 0.000 2.005 50 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 50 K C 2.076 178.678 176.600 0.002 0.000 1.044 50 K CA 1.286 57.574 56.287 0.002 0.000 0.942 50 K CB -0.403 32.099 32.500 0.002 0.000 0.727 50 K HN 0.163 nan 8.250 nan 0.000 0.439 51 M N 1.642 121.244 119.600 0.003 0.000 2.124 51 M HA -0.282 4.198 4.480 -0.000 0.000 0.253 51 M C 1.746 178.048 176.300 0.003 0.000 1.077 51 M CA 2.066 57.369 55.300 0.004 0.000 1.085 51 M CB -0.272 32.331 32.600 0.006 0.000 1.320 51 M HN -0.034 nan 8.290 nan 0.000 0.404 52 S N -0.196 115.506 115.700 0.004 0.000 2.447 52 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 52 S C 1.824 176.425 174.600 0.000 0.000 1.006 52 S CA 1.399 59.601 58.200 0.003 0.000 0.957 52 S CB -0.334 62.868 63.200 0.003 0.000 0.773 52 S HN 0.561 nan 8.310 nan 0.000 0.507 53 K N 1.327 121.727 120.400 0.000 0.000 2.166 53 K HA 0.042 4.362 4.320 -0.000 0.000 0.201 53 K C 1.625 178.224 176.600 -0.002 0.000 1.052 53 K CA 0.774 57.061 56.287 -0.001 0.000 0.969 53 K CB -0.002 32.498 32.500 0.000 0.000 0.761 53 K HN 0.096 nan 8.250 nan 0.000 0.459 54 E N 0.798 120.997 120.200 -0.001 0.000 2.505 54 E HA -0.007 4.343 4.350 -0.000 0.000 0.197 54 E C 1.100 177.697 176.600 -0.004 0.000 1.111 54 E CA 0.333 56.733 56.400 -0.000 0.000 0.887 54 E CB -0.029 29.672 29.700 0.003 0.000 0.913 54 E HN 0.391 nan 8.360 nan 0.000 0.517 55 I N -0.554 120.011 120.570 -0.009 0.000 3.616 55 I HA -0.033 4.137 4.170 -0.000 0.000 0.296 55 I C 1.800 177.902 176.117 -0.025 0.000 1.226 55 I CA -0.039 61.250 61.300 -0.019 0.000 1.394 55 I CB 0.110 38.102 38.000 -0.013 0.000 1.171 55 I HN 0.075 nan 8.210 nan 0.000 0.442 56 E N 1.187 121.378 120.200 -0.015 0.000 2.000 56 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 56 E C 1.288 177.880 176.600 -0.015 0.000 1.011 56 E CA 0.823 57.215 56.400 -0.013 0.000 0.836 56 E CB -0.315 29.381 29.700 -0.007 0.000 0.778 56 E HN 0.075 nan 8.360 nan 0.000 0.462 57 R N 1.334 121.828 120.500 -0.009 0.000 4.113 57 R HA 0.038 4.378 4.340 -0.000 0.000 0.179 57 R C 0.538 176.834 176.300 -0.007 0.000 1.781 57 R CA 0.527 56.623 56.100 -0.005 0.000 1.402 57 R CB -0.948 29.352 30.300 -0.001 0.000 1.375 57 R HN 0.269 nan 8.270 nan 0.000 0.786 58 R N -0.822 119.667 120.500 -0.017 0.000 2.380 58 R HA 0.051 4.391 4.340 -0.000 0.000 0.030 58 R C 0.004 176.264 176.300 -0.066 0.000 0.818 58 R CA 0.623 56.709 56.100 -0.024 0.000 3.287 58 R CB -0.392 29.895 30.300 -0.022 0.000 0.949 58 R HN 0.214 nan 8.270 nan 0.000 0.552 59 A N 1.071 123.839 122.820 -0.087 0.000 2.676 59 A HA 0.390 4.710 4.320 -0.000 0.000 0.297 59 A C 0.059 177.596 177.584 -0.078 0.000 1.132 59 A CA -0.110 51.841 52.037 -0.143 0.000 0.972 59 A CB 0.168 19.043 19.000 -0.208 0.000 1.197 59 A HN 0.184 nan 8.150 nan 0.000 0.524 60 L N -4.720 116.478 121.223 -0.042 0.000 3.226 60 L HA 0.538 4.878 4.340 -0.000 0.000 0.352 60 L C -0.223 176.641 176.870 -0.011 0.000 1.312 60 L CA 0.150 54.977 54.840 -0.021 0.000 0.822 60 L CB -0.446 41.604 42.059 -0.015 0.000 1.249 60 L HN 0.086 nan 8.230 nan 0.000 0.590 61 E N 1.442 121.635 120.200 -0.011 0.000 3.470 61 E HA 0.032 4.382 4.350 -0.000 0.000 0.220 61 E C 0.849 177.452 176.600 0.006 0.000 1.260 61 E CA 1.082 57.481 56.400 -0.002 0.000 1.240 61 E CB 0.205 29.904 29.700 -0.002 0.000 2.780 61 E HN 0.412 nan 8.360 nan 0.000 0.573 62 E N 2.301 122.508 120.200 0.012 0.000 2.511 62 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 62 E C 0.657 177.285 176.600 0.047 0.000 1.066 62 E CA 0.310 56.727 56.400 0.028 0.000 0.871 62 E CB -0.562 29.159 29.700 0.035 0.000 0.863 62 E HN 0.108 nan 8.360 nan 0.000 0.520 63 K N -0.311 120.106 120.400 0.028 0.000 2.188 63 K HA 0.354 4.674 4.320 -0.000 0.000 0.246 63 K C -0.251 176.387 176.600 0.063 0.000 1.026 63 K CA -0.017 56.298 56.287 0.047 0.000 0.871 63 K CB 0.648 33.124 32.500 -0.039 0.000 1.042 63 K HN -0.018 nan 8.250 nan 0.000 0.509 64 T N 0.386 114.998 114.554 0.096 0.000 3.101 64 T HA 0.099 4.449 4.350 -0.000 0.000 0.354 64 T C -2.598 172.159 174.700 0.096 0.000 1.801 64 T CA -0.746 61.391 62.100 0.061 0.000 1.034 64 T CB 0.263 69.153 68.868 0.037 0.000 1.882 64 T HN 0.488 nan 8.240 nan 0.000 0.525 65 P HA -0.097 nan 4.420 nan 0.000 0.220 65 P C 0.292 177.602 177.300 0.018 0.000 1.142 65 P CA 0.864 63.987 63.100 0.038 0.000 0.801 65 P CB -0.006 31.678 31.700 -0.026 0.000 0.764 66 K N 0.872 121.285 120.400 0.021 0.000 2.355 66 K HA -0.027 4.293 4.320 -0.000 0.000 0.238 66 K C 0.940 177.457 176.600 -0.137 0.000 1.303 66 K CA 1.390 57.666 56.287 -0.019 0.000 1.264 66 K CB -1.560 30.962 32.500 0.037 0.000 0.752 66 K HN 0.404 nan 8.250 nan 0.000 0.542 67 G N 2.329 111.050 108.800 -0.131 0.000 2.378 67 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.198 67 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.198 67 G C -0.477 174.344 174.900 -0.131 0.000 1.223 67 G CA -0.483 44.509 45.100 -0.179 0.000 1.088 67 G HN 0.674 nan 8.290 nan 0.000 0.530 68 L N 0.066 121.204 121.223 -0.141 0.000 4.213 68 L HA 0.390 4.730 4.340 -0.000 0.000 0.258 68 L C 0.981 177.834 176.870 -0.027 0.000 1.447 68 L CA 1.300 56.097 54.840 -0.072 0.000 1.010 68 L CB -2.572 39.450 42.059 -0.063 0.000 1.490 68 L HN 1.665 nan 8.230 nan 0.000 0.420 69 S N -1.100 114.586 115.700 -0.022 0.000 3.585 69 S HA -0.191 4.279 4.470 -0.000 0.000 0.638 69 S C 1.044 175.689 174.600 0.075 0.000 2.340 69 S CA 0.819 59.029 58.200 0.017 0.000 2.517 69 S CB -0.184 63.036 63.200 0.033 0.000 0.329 69 S HN 0.635 nan 8.310 nan 0.000 1.795 70 K N 2.419 122.885 120.400 0.109 0.000 1.986 70 K HA -0.066 4.254 4.320 -0.000 0.000 0.216 70 K C 2.430 179.140 176.600 0.184 0.000 1.012 70 K CA 1.772 58.161 56.287 0.171 0.000 1.025 70 K CB -0.845 31.822 32.500 0.278 0.000 0.975 70 K HN 0.736 nan 8.250 nan 0.000 0.453 71 K N 1.435 121.953 120.400 0.195 0.000 2.127 71 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 71 K C 1.664 178.329 176.600 0.108 0.000 1.050 71 K CA 2.129 58.489 56.287 0.122 0.000 0.929 71 K CB -0.965 31.582 32.500 0.078 0.000 0.715 71 K HN 0.458 nan 8.250 nan 0.000 0.457 72 E N 0.094 120.358 120.200 0.107 0.000 2.114 72 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 72 E C 2.260 178.938 176.600 0.129 0.000 1.008 72 E CA 1.741 58.190 56.400 0.082 0.000 0.810 72 E CB -0.388 29.345 29.700 0.054 0.000 0.739 72 E HN 0.700 nan 8.360 nan 0.000 0.456 73 H N 0.539 119.629 119.070 0.033 0.000 2.253 73 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 73 H C 2.472 177.823 175.328 0.038 0.000 1.064 73 H CA 1.418 57.484 56.048 0.031 0.000 1.264 73 H CB -0.084 29.696 29.762 0.030 0.000 1.371 73 H HN 0.124 nan 8.280 nan 0.000 0.493 74 I N 0.970 121.580 120.570 0.067 0.000 2.300 74 I HA -0.266 3.904 4.170 -0.000 0.000 0.252 74 I C 1.617 177.761 176.117 0.045 0.000 1.119 74 I CA 1.144 62.426 61.300 -0.030 0.000 1.384 74 I CB -0.109 37.875 38.000 -0.028 0.000 1.062 74 I HN 0.427 nan 8.210 nan 0.000 0.426 75 I N 1.349 121.964 120.570 0.074 0.000 2.916 75 I HA -0.201 3.969 4.170 -0.000 0.000 0.267 75 I C 2.312 178.487 176.117 0.096 0.000 1.263 75 I CA 1.092 62.434 61.300 0.071 0.000 1.471 75 I CB -1.110 36.919 38.000 0.049 0.000 1.089 75 I HN 0.449 nan 8.210 nan 0.000 0.468 76 K N 1.516 121.994 120.400 0.131 0.000 2.190 76 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 76 K C 2.015 178.742 176.600 0.213 0.000 1.045 76 K CA 0.616 57.000 56.287 0.162 0.000 0.976 76 K CB -0.107 32.491 32.500 0.163 0.000 0.849 76 K HN 0.139 nan 8.250 nan 0.000 0.468 77 I N 1.947 122.624 120.570 0.178 0.000 2.118 77 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 77 I C 2.446 178.621 176.117 0.098 0.000 1.070 77 I CA 1.199 62.565 61.300 0.110 0.000 1.327 77 I CB -0.268 37.721 38.000 -0.018 0.000 1.034 77 I HN -0.092 nan 8.210 nan 0.000 0.405 78 V N 0.532 120.496 119.914 0.084 0.000 2.277 78 V HA -0.377 3.743 4.120 -0.000 0.000 0.253 78 V C 2.235 178.391 176.094 0.103 0.000 1.067 78 V CA 2.544 64.891 62.300 0.078 0.000 1.047 78 V CB -0.956 30.913 31.823 0.078 0.000 0.649 78 V HN 0.454 nan 8.190 nan 0.000 0.447 79 Y N 1.231 121.550 120.300 0.032 0.000 2.070 79 Y HA -0.271 4.279 4.550 -0.000 0.000 0.279 79 Y C 2.625 178.546 175.900 0.035 0.000 1.134 79 Y CA 2.336 60.456 58.100 0.033 0.000 1.113 79 Y CB -0.387 38.092 38.460 0.032 0.000 0.981 79 Y HN 0.242 nan 8.280 nan 0.000 0.487 80 E N 0.247 120.563 120.200 0.192 0.000 2.273 80 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 80 E C 1.816 178.394 176.600 -0.037 0.000 1.002 80 E CA 1.720 58.171 56.400 0.084 0.000 0.828 80 E CB -0.067 29.742 29.700 0.182 0.000 0.747 80 E HN 0.577 nan 8.360 nan 0.000 0.491 81 E N -0.680 119.508 120.200 -0.021 0.000 2.079 81 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 81 E C 2.092 178.656 176.600 -0.060 0.000 0.961 81 E CA 0.214 56.598 56.400 -0.027 0.000 0.823 81 E CB -0.596 29.106 29.700 0.003 0.000 0.789 81 E HN 0.214 nan 8.360 nan 0.000 0.459 82 L N 1.624 122.808 121.223 -0.065 0.000 2.034 82 L HA -0.240 4.100 4.340 -0.000 0.000 0.217 82 L C 2.333 179.147 176.870 -0.093 0.000 1.077 82 L CA 1.514 56.318 54.840 -0.059 0.000 0.769 82 L CB -0.649 41.382 42.059 -0.047 0.000 0.890 82 L HN -0.082 nan 8.230 nan 0.000 0.435 83 V N -0.019 119.765 119.914 -0.218 0.000 2.219 83 V HA -0.431 3.689 4.120 -0.000 0.000 0.248 83 V C 2.557 178.597 176.094 -0.089 0.000 1.053 83 V CA 2.450 64.627 62.300 -0.205 0.000 1.009 83 V CB -0.929 30.679 31.823 -0.360 0.000 0.636 83 V HN 0.623 nan 8.190 nan 0.000 0.445 84 K N -0.191 120.160 120.400 -0.081 0.000 2.242 84 K HA -0.267 4.052 4.320 -0.000 0.000 0.206 84 K C 2.089 178.680 176.600 -0.014 0.000 1.045 84 K CA 1.958 58.224 56.287 -0.036 0.000 0.930 84 K CB -0.275 32.209 32.500 -0.026 0.000 0.726 84 K HN 0.543 nan 8.250 nan 0.000 0.462 85 L N 0.715 121.930 121.223 -0.014 0.000 1.988 85 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 85 L C 2.021 178.901 176.870 0.017 0.000 1.071 85 L CA 1.297 56.139 54.840 0.002 0.000 0.744 85 L CB -0.230 41.833 42.059 0.006 0.000 0.893 85 L HN 0.227 nan 8.230 nan 0.000 0.433 86 L N 0.360 121.605 121.223 0.037 0.000 2.642 86 L HA 0.086 4.426 4.340 -0.000 0.000 0.236 86 L C 0.530 177.470 176.870 0.116 0.000 1.169 86 L CA 0.484 55.372 54.840 0.081 0.000 0.851 86 L CB -0.836 41.314 42.059 0.153 0.000 0.968 86 L HN 0.587 nan 8.230 nan 0.000 0.453 87 G N -1.011 107.829 108.800 0.066 0.000 2.326 87 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.299 87 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.299 87 G C -0.033 174.883 174.900 0.026 0.000 1.643 87 G CA -0.758 44.385 45.100 0.072 0.000 0.916 87 G HN -0.129 nan 8.290 nan 0.000 0.700 88 E N 0.570 120.780 120.200 0.016 0.000 1.996 88 E HA 0.029 4.379 4.350 -0.000 0.000 0.197 88 E C 0.906 177.503 176.600 -0.006 0.000 1.002 88 E CA 2.262 58.663 56.400 0.001 0.000 0.840 88 E CB 0.104 29.807 29.700 0.005 0.000 0.786 88 E HN 0.993 nan 8.360 nan 0.000 0.469 89 E N -2.718 117.483 120.200 0.001 0.000 3.745 89 E HA 0.377 4.727 4.350 -0.000 0.000 0.349 89 E C -1.244 175.356 176.600 -0.001 0.000 1.106 89 E CA 0.325 56.720 56.400 -0.009 0.000 0.879 89 E CB 0.194 29.884 29.700 -0.017 0.000 1.186 89 E HN 0.134 nan 8.360 nan 0.000 0.519 90 A N 3.547 126.366 122.820 -0.001 0.000 0.000 90 A HA 0.114 4.434 4.320 -0.000 0.000 0.000 90 A C 0.427 178.004 177.584 -0.012 0.000 0.000 90 A CA -0.108 51.929 52.037 -0.001 0.000 0.000 90 A CB -0.064 18.941 19.000 0.008 0.000 0.000 90 A HN 0.421 nan 8.150 nan 0.000 0.000 91 K N 1.212 121.595 120.400 -0.028 0.000 2.611 91 K HA -0.064 4.256 4.320 -0.000 0.000 0.193 91 K C 0.573 177.122 176.600 -0.086 0.000 1.026 91 K CA 0.782 57.027 56.287 -0.071 0.000 1.063 91 K CB -0.853 31.594 32.500 -0.089 0.000 0.839 91 K HN 0.750 nan 8.250 nan 0.000 0.505 92 K N 1.823 122.200 120.400 -0.039 0.000 2.989 92 K HA 0.075 4.395 4.320 -0.000 0.000 0.264 92 K C 0.173 176.773 176.600 0.000 0.000 1.228 92 K CA -0.335 55.942 56.287 -0.017 0.000 1.186 92 K CB -0.343 32.157 32.500 0.001 0.000 1.409 92 K HN 0.049 nan 8.250 nan 0.000 0.271 93 L N 3.829 125.036 121.223 -0.028 0.000 2.894 93 L HA -0.079 4.261 4.340 -0.000 0.000 0.286 93 L C -0.350 176.580 176.870 0.099 0.000 1.077 93 L CA 0.755 55.620 54.840 0.042 0.000 1.070 93 L CB -0.639 41.449 42.059 0.047 0.000 1.470 93 L HN 0.593 nan 8.230 nan 0.000 0.452 94 E N 4.022 124.270 120.200 0.080 0.000 2.552 94 E HA -0.046 4.304 4.350 -0.000 0.000 0.269 94 E C 0.497 177.161 176.600 0.107 0.000 1.287 94 E CA 0.317 56.765 56.400 0.079 0.000 1.120 94 E CB 0.511 30.248 29.700 0.062 0.000 1.010 94 E HN 0.604 nan 8.360 nan 0.000 0.489 95 L N -0.783 120.496 121.223 0.094 0.000 3.794 95 L HA 0.243 4.583 4.340 -0.000 0.000 0.185 95 L C -0.359 176.562 176.870 0.086 0.000 1.179 95 L CA -0.130 54.773 54.840 0.105 0.000 0.903 95 L CB 0.345 42.463 42.059 0.098 0.000 1.582 95 L HN 0.674 nan 8.230 nan 0.000 0.677 96 N N -0.686 118.057 118.700 0.072 0.000 2.875 96 N HA 0.161 4.901 4.740 -0.000 0.000 0.253 96 N C -2.678 172.865 175.510 0.056 0.000 1.296 96 N CA -1.094 51.995 53.050 0.065 0.000 0.816 96 N CB 0.943 39.473 38.487 0.072 0.000 1.504 96 N HN -0.123 nan 8.380 nan 0.000 0.582 97 P HA -0.220 nan 4.420 nan 0.000 0.219 97 P C 0.761 178.088 177.300 0.045 0.000 1.144 97 P CA 1.910 65.036 63.100 0.043 0.000 0.806 97 P CB 0.378 32.101 31.700 0.038 0.000 0.771 98 K N -1.084 119.348 120.400 0.053 0.000 3.857 98 K HA 0.257 4.577 4.320 -0.000 0.000 0.259 98 K C 0.653 177.293 176.600 0.066 0.000 1.373 98 K CA 0.538 56.860 56.287 0.058 0.000 1.484 98 K CB 0.133 32.675 32.500 0.069 0.000 2.418 98 K HN -0.106 nan 8.250 nan 0.000 0.500 99 K N 0.595 121.049 120.400 0.090 0.000 2.614 99 K HA 0.151 4.471 4.320 -0.000 0.000 0.190 99 K C -0.884 175.807 176.600 0.153 0.000 1.255 99 K CA -0.025 56.325 56.287 0.105 0.000 1.099 99 K CB 1.019 33.575 32.500 0.094 0.000 1.023 99 K HN 0.510 nan 8.250 nan 0.000 0.576 100 Q N 0.174 120.053 119.800 0.132 0.000 2.296 100 Q HA 0.419 4.759 4.340 -0.000 0.000 0.254 100 Q C -1.406 174.628 176.000 0.056 0.000 0.936 100 Q CA -0.668 55.204 55.803 0.115 0.000 0.834 100 Q CB 1.405 30.217 28.738 0.123 0.000 1.340 100 Q HN -0.020 nan 8.270 nan 0.000 0.428 101 N N 0.650 119.379 118.700 0.049 0.000 3.002 101 N HA 0.772 5.512 4.740 -0.000 0.000 0.331 101 N C -1.333 174.189 175.510 0.019 0.000 1.384 101 N CA -1.008 52.063 53.050 0.035 0.000 0.780 101 N CB 2.164 40.682 38.487 0.051 0.000 1.492 101 N HN 0.297 nan 8.380 nan 0.000 0.608 102 V N 1.997 121.923 119.914 0.020 0.000 2.707 102 V HA 0.321 4.441 4.120 -0.000 0.000 0.271 102 V C -0.726 175.382 176.094 0.022 0.000 1.013 102 V CA -0.438 61.870 62.300 0.012 0.000 0.908 102 V CB 1.057 32.877 31.823 -0.005 0.000 1.051 102 V HN 0.485 nan 8.190 nan 0.000 0.476 103 I N 4.727 125.313 120.570 0.026 0.000 2.440 103 I HA 0.478 4.648 4.170 -0.000 0.000 0.294 103 I C -0.670 175.460 176.117 0.022 0.000 0.995 103 I CA -0.701 60.617 61.300 0.029 0.000 1.306 103 I CB 1.603 39.617 38.000 0.023 0.000 1.407 103 I HN 0.303 nan 8.210 nan 0.000 0.501 104 L N 6.476 127.718 121.223 0.031 0.000 2.333 104 L HA 0.499 4.839 4.340 -0.000 0.000 0.280 104 L C -0.557 176.324 176.870 0.020 0.000 1.004 104 L CA -0.125 54.733 54.840 0.029 0.000 0.820 104 L CB 1.546 43.632 42.059 0.045 0.000 1.247 104 L HN 0.436 nan 8.230 nan 0.000 0.416 105 L N 4.841 126.064 121.223 -0.001 0.000 2.309 105 L HA 0.827 5.167 4.340 -0.000 0.000 0.282 105 L C -0.391 176.455 176.870 -0.040 0.000 1.036 105 L CA -0.629 54.193 54.840 -0.031 0.000 0.806 105 L CB 1.731 43.770 42.059 -0.032 0.000 1.220 105 L HN 0.506 nan 8.230 nan 0.000 0.429 106 V N -0.204 119.656 119.914 -0.090 0.000 3.181 106 V HA 1.072 5.192 4.120 -0.000 0.000 0.307 106 V C -0.460 175.543 176.094 -0.152 0.000 1.310 106 V CA -0.444 61.794 62.300 -0.104 0.000 1.067 106 V CB 1.742 33.510 31.823 -0.092 0.000 1.081 106 V HN 0.887 nan 8.190 nan 0.000 0.453 107 G N 0.857 109.577 108.800 -0.134 0.000 2.380 107 G HA2 0.418 4.378 3.960 -0.000 0.000 0.250 107 G HA3 0.418 4.378 3.960 -0.000 0.000 0.250 107 G C -1.135 173.720 174.900 -0.074 0.000 1.578 107 G CA -0.476 44.545 45.100 -0.130 0.000 0.974 107 G HN 1.164 nan 8.290 nan 0.000 0.680 108 I N 1.141 121.675 120.570 -0.060 0.000 3.160 108 I HA -0.089 4.081 4.170 -0.000 0.000 0.311 108 I C 1.420 177.526 176.117 -0.019 0.000 1.218 108 I CA 0.893 62.181 61.300 -0.019 0.000 1.440 108 I CB 0.533 38.521 38.000 -0.021 0.000 1.310 108 I HN 0.708 nan 8.210 nan 0.000 0.575 109 Q N 3.400 123.198 119.800 -0.004 0.000 2.392 109 Q HA 0.351 4.691 4.340 -0.000 0.000 0.262 109 Q C 0.884 176.869 176.000 -0.025 0.000 1.003 109 Q CA 0.748 56.538 55.803 -0.022 0.000 0.888 109 Q CB 0.424 29.142 28.738 -0.033 0.000 1.260 109 Q HN 0.962 nan 8.270 nan 0.000 0.435 110 G N 1.665 110.449 108.800 -0.027 0.000 2.134 110 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.209 110 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.209 110 G C -0.028 174.857 174.900 -0.026 0.000 0.993 110 G CA 0.231 45.316 45.100 -0.024 0.000 0.669 110 G HN 0.770 nan 8.290 nan 0.000 0.519 111 S N -1.383 114.299 115.700 -0.030 0.000 2.816 111 S HA 0.783 5.253 4.470 -0.000 0.000 0.253 111 S C 1.236 175.818 174.600 -0.030 0.000 1.055 111 S CA 0.272 58.451 58.200 -0.035 0.000 1.032 111 S CB 1.433 64.604 63.200 -0.049 0.000 1.270 111 S HN 1.405 nan 8.310 nan 0.000 0.587 112 G N -0.409 108.370 108.800 -0.035 0.000 3.863 112 G HA2 0.167 4.127 3.960 -0.000 0.000 0.290 112 G HA3 0.167 4.127 3.960 -0.000 0.000 0.290 112 G C 0.891 175.773 174.900 -0.031 0.000 1.018 112 G CA -0.341 44.742 45.100 -0.028 0.000 0.824 112 G HN 0.423 nan 8.290 nan 0.000 0.507 113 K N 0.772 121.152 120.400 -0.034 0.000 2.044 113 K HA -0.109 4.211 4.320 -0.000 0.000 0.210 113 K C 2.145 178.742 176.600 -0.004 0.000 1.049 113 K CA 1.700 57.967 56.287 -0.033 0.000 0.927 113 K CB -0.500 31.977 32.500 -0.039 0.000 0.713 113 K HN 0.230 nan 8.250 nan 0.000 0.443 114 T N 0.182 114.751 114.554 0.026 0.000 2.915 114 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 114 T C 1.706 176.415 174.700 0.016 0.000 1.071 114 T CA 1.588 63.729 62.100 0.069 0.000 1.132 114 T CB -0.034 68.905 68.868 0.117 0.000 0.878 114 T HN 0.325 nan 8.240 nan 0.000 0.479 115 T N 1.004 115.555 114.554 -0.004 0.000 2.901 115 T HA -0.014 4.336 4.350 -0.000 0.000 0.252 115 T C 2.219 176.902 174.700 -0.029 0.000 1.035 115 T CA 0.896 62.987 62.100 -0.015 0.000 1.142 115 T CB -0.417 68.444 68.868 -0.012 0.000 0.869 115 T HN 0.257 nan 8.240 nan 0.000 0.442 116 T N 2.155 116.685 114.554 -0.040 0.000 2.918 116 T HA -0.052 4.298 4.350 -0.000 0.000 0.271 116 T C 2.041 176.690 174.700 -0.085 0.000 1.104 116 T CA 0.922 62.981 62.100 -0.070 0.000 1.114 116 T CB -0.351 68.469 68.868 -0.079 0.000 0.855 116 T HN 0.396 nan 8.240 nan 0.000 0.518 117 A N 1.535 124.323 122.820 -0.054 0.000 1.832 117 A HA 0.249 4.569 4.320 -0.000 0.000 0.214 117 A C 2.689 180.245 177.584 -0.047 0.000 1.204 117 A CA 1.587 53.596 52.037 -0.047 0.000 0.606 117 A CB -1.382 17.606 19.000 -0.020 0.000 0.849 117 A HN 0.476 nan 8.150 nan 0.000 0.445 118 A N 0.067 122.866 122.820 -0.035 0.000 1.884 118 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 118 A C 2.117 179.688 177.584 -0.021 0.000 1.197 118 A CA 2.238 54.260 52.037 -0.025 0.000 0.637 118 A CB -0.692 18.297 19.000 -0.020 0.000 0.827 118 A HN 0.576 nan 8.150 nan 0.000 0.450 119 K N -1.095 119.288 120.400 -0.029 0.000 2.001 119 K HA -0.186 4.134 4.320 -0.000 0.000 0.214 119 K C 1.941 178.521 176.600 -0.034 0.000 1.050 119 K CA 1.553 57.827 56.287 -0.022 0.000 0.934 119 K CB -0.597 31.884 32.500 -0.031 0.000 0.718 119 K HN 0.338 nan 8.250 nan 0.000 0.443 120 L N 1.317 122.468 121.223 -0.120 0.000 2.051 120 L HA -0.247 4.093 4.340 -0.000 0.000 0.214 120 L C 2.341 179.202 176.870 -0.016 0.000 1.076 120 L CA 1.918 56.650 54.840 -0.180 0.000 0.758 120 L CB -0.718 41.167 42.059 -0.289 0.000 0.890 120 L HN 0.237 nan 8.230 nan 0.000 0.433 121 A N -1.090 121.724 122.820 -0.010 0.000 1.917 121 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 121 A C 2.134 179.751 177.584 0.055 0.000 1.182 121 A CA 1.665 53.715 52.037 0.022 0.000 0.633 121 A CB -0.526 18.476 19.000 0.003 0.000 0.819 121 A HN 0.326 nan 8.150 nan 0.000 0.448 122 R N -1.460 119.075 120.500 0.058 0.000 2.788 122 R HA 0.183 4.523 4.340 -0.000 0.000 0.264 122 R C 0.341 176.709 176.300 0.112 0.000 1.267 122 R CA -0.018 56.122 56.100 0.067 0.000 1.213 122 R CB -1.083 29.248 30.300 0.052 0.000 1.256 122 R HN 0.760 nan 8.270 nan 0.000 0.556 123 Y N -1.712 118.591 120.300 0.005 0.000 2.769 123 Y HA 0.255 4.805 4.550 -0.000 0.000 0.266 123 Y C 1.512 177.447 175.900 0.059 0.000 1.091 123 Y CA 0.243 58.367 58.100 0.039 0.000 1.272 123 Y CB 0.110 38.576 38.460 0.009 0.000 1.469 123 Y HN -0.047 nan 8.280 nan 0.000 0.475 124 I N 1.065 121.775 120.570 0.232 0.000 2.394 124 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 124 I C 2.346 178.482 176.117 0.031 0.000 1.136 124 I CA 1.449 62.832 61.300 0.139 0.000 1.425 124 I CB -0.421 37.696 38.000 0.195 0.000 1.079 124 I HN 0.455 nan 8.210 nan 0.000 0.425 125 Q N 1.887 121.710 119.800 0.039 0.000 2.029 125 Q HA -0.286 4.054 4.340 -0.000 0.000 0.209 125 Q C 2.206 178.201 176.000 -0.008 0.000 0.999 125 Q CA 2.734 58.554 55.803 0.028 0.000 0.857 125 Q CB -0.046 28.713 28.738 0.036 0.000 0.926 125 Q HN 0.587 nan 8.270 nan 0.000 0.415 126 K N -0.885 119.483 120.400 -0.054 0.000 2.217 126 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 126 K C 1.962 178.494 176.600 -0.113 0.000 1.051 126 K CA 0.936 57.175 56.287 -0.081 0.000 0.952 126 K CB -0.152 32.291 32.500 -0.094 0.000 0.736 126 K HN -0.062 nan 8.250 nan 0.000 0.453 127 R N 0.992 121.391 120.500 -0.169 0.000 2.200 127 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 127 R C 0.604 176.880 176.300 -0.041 0.000 1.127 127 R CA 1.347 57.367 56.100 -0.133 0.000 0.989 127 R CB -0.445 29.794 30.300 -0.103 0.000 0.869 127 R HN 0.641 nan 8.270 nan 0.000 0.459 128 G N -1.088 107.700 108.800 -0.020 0.000 2.455 128 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.169 128 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.169 128 G C -0.599 174.316 174.900 0.024 0.000 1.074 128 G CA -0.262 44.840 45.100 0.003 0.000 0.796 128 G HN 0.154 nan 8.290 nan 0.000 0.489 129 L N -1.424 119.819 121.223 0.035 0.000 2.469 129 L HA 0.624 4.964 4.340 -0.000 0.000 0.256 129 L C -0.536 176.371 176.870 0.062 0.000 1.006 129 L CA -1.371 53.501 54.840 0.053 0.000 0.832 129 L CB 2.063 44.161 42.059 0.066 0.000 1.421 129 L HN -0.014 nan 8.230 nan 0.000 0.410 130 K N 3.061 123.503 120.400 0.070 0.000 2.257 130 K HA 0.333 4.653 4.320 -0.000 0.000 0.270 130 K C -2.511 174.129 176.600 0.066 0.000 1.098 130 K CA -1.472 54.862 56.287 0.079 0.000 0.943 130 K CB 0.529 33.083 32.500 0.089 0.000 1.316 130 K HN 0.106 nan 8.250 nan 0.000 0.447 131 P HA 0.360 nan 4.420 nan 0.000 0.294 131 P C -1.253 176.054 177.300 0.011 0.000 1.294 131 P CA -0.711 62.414 63.100 0.041 0.000 0.827 131 P CB 1.922 33.649 31.700 0.044 0.000 0.992 132 A N 3.918 126.747 122.820 0.015 0.000 2.380 132 A HA 0.782 5.102 4.320 -0.000 0.000 0.315 132 A C -0.859 176.732 177.584 0.011 0.000 1.101 132 A CA -0.890 51.147 52.037 -0.001 0.000 0.771 132 A CB 1.115 20.123 19.000 0.013 0.000 1.287 132 A HN 0.507 nan 8.150 nan 0.000 0.436 133 L N 1.034 122.262 121.223 0.007 0.000 2.333 133 L HA 0.632 4.972 4.340 -0.000 0.000 0.269 133 L C -1.025 175.870 176.870 0.041 0.000 1.010 133 L CA -0.593 54.256 54.840 0.015 0.000 0.818 133 L CB 1.954 44.011 42.059 -0.005 0.000 1.306 133 L HN 0.618 nan 8.230 nan 0.000 0.430 134 I N 1.863 122.462 120.570 0.048 0.000 2.517 134 I HA 0.237 4.407 4.170 -0.000 0.000 0.280 134 I C 0.223 176.384 176.117 0.074 0.000 1.061 134 I CA -0.427 60.918 61.300 0.074 0.000 1.091 134 I CB 1.938 39.981 38.000 0.073 0.000 1.205 134 I HN 0.636 nan 8.210 nan 0.000 0.459 135 A N 5.117 127.979 122.820 0.069 0.000 3.017 135 A HA 0.355 4.675 4.320 -0.000 0.000 0.283 135 A C 1.272 179.002 177.584 0.244 0.000 1.892 135 A CA 0.214 52.331 52.037 0.132 0.000 1.469 135 A CB -0.421 18.520 19.000 -0.097 0.000 0.999 135 A HN 0.847 nan 8.150 nan 0.000 0.605 136 A N 2.381 125.306 122.820 0.176 0.000 2.416 136 A HA 0.436 4.756 4.320 -0.000 0.000 0.252 136 A C 0.326 177.954 177.584 0.072 0.000 1.353 136 A CA 0.453 52.545 52.037 0.092 0.000 0.996 136 A CB -0.654 18.372 19.000 0.043 0.000 0.961 136 A HN 0.876 nan 8.150 nan 0.000 0.523 137 D N -3.517 116.948 120.400 0.109 0.000 2.768 137 D HA 0.287 4.927 4.640 -0.000 0.000 0.327 137 D C -0.508 175.658 176.300 -0.222 0.000 1.302 137 D CA -0.462 53.479 54.000 -0.099 0.000 0.897 137 D CB -0.097 40.573 40.800 -0.217 0.000 1.420 137 D HN -0.179 nan 8.370 nan 0.000 0.494 138 T N 0.154 114.524 114.554 -0.307 0.000 2.919 138 T HA 0.398 4.748 4.350 -0.000 0.000 0.302 138 T C -1.051 173.298 174.700 -0.586 0.000 1.031 138 T CA 0.392 62.345 62.100 -0.245 0.000 1.127 138 T CB -0.106 68.670 68.868 -0.154 0.000 0.952 138 T HN 0.220 nan 8.240 nan 0.000 0.540 139 Y N 1.731 121.953 120.300 -0.130 0.000 2.512 139 Y HA 0.460 5.010 4.550 -0.000 0.000 0.348 139 Y C 0.458 176.213 175.900 -0.240 0.000 0.990 139 Y CA -1.538 56.396 58.100 -0.276 0.000 1.033 139 Y CB 1.221 39.335 38.460 -0.577 0.000 1.259 139 Y HN 0.456 nan 8.280 nan 0.000 0.461 140 R N 1.200 121.667 120.500 -0.055 0.000 2.490 140 R HA 0.329 4.669 4.340 -0.000 0.000 0.280 140 R C -2.954 173.345 176.300 -0.000 0.000 1.077 140 R CA -1.942 54.145 56.100 -0.023 0.000 1.065 140 R CB 0.227 30.515 30.300 -0.021 0.000 1.003 140 R HN 0.306 nan 8.270 nan 0.000 0.470 141 P HA 0.107 nan 4.420 nan 0.000 0.238 141 P C -0.507 176.847 177.300 0.090 0.000 1.729 141 P CA 0.478 63.662 63.100 0.140 0.000 1.055 141 P CB 0.222 31.992 31.700 0.116 0.000 1.980 142 A N 1.450 124.311 122.820 0.067 0.000 1.790 142 A HA 0.298 4.618 4.320 -0.000 0.000 0.174 142 A C 1.730 179.323 177.584 0.015 0.000 2.050 142 A CA 0.658 52.721 52.037 0.044 0.000 1.622 142 A CB -1.000 18.014 19.000 0.023 0.000 1.619 142 A HN 0.228 nan 8.150 nan 0.000 0.280 143 A N -0.636 122.156 122.820 -0.047 0.000 2.024 143 A HA -0.015 4.304 4.320 -0.000 0.000 0.220 143 A C 1.733 179.213 177.584 -0.174 0.000 1.164 143 A CA 1.954 53.924 52.037 -0.112 0.000 0.643 143 A CB -0.767 18.163 19.000 -0.116 0.000 0.806 143 A HN 0.690 nan 8.150 nan 0.000 0.451 144 Y N -0.291 120.007 120.300 -0.002 0.000 2.519 144 Y HA 0.064 4.614 4.550 -0.000 0.000 0.287 144 Y C 1.951 177.836 175.900 -0.025 0.000 1.128 144 Y CA 0.917 58.995 58.100 -0.035 0.000 1.282 144 Y CB 0.035 38.486 38.460 -0.014 0.000 1.027 144 Y HN 0.432 nan 8.280 nan 0.000 0.551 145 E N 0.076 120.350 120.200 0.124 0.000 2.463 145 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 145 E C 0.571 177.193 176.600 0.038 0.000 1.041 145 E CA 0.165 56.608 56.400 0.073 0.000 0.879 145 E CB 0.166 29.902 29.700 0.060 0.000 0.997 145 E HN 0.628 nan 8.360 nan 0.000 0.478 146 Q N -0.446 119.367 119.800 0.021 0.000 2.038 146 Q HA 0.271 4.611 4.340 -0.000 0.000 0.240 146 Q C 0.646 176.637 176.000 -0.015 0.000 0.831 146 Q CA -0.033 55.772 55.803 0.003 0.000 1.068 146 Q CB 0.434 29.172 28.738 0.000 0.000 1.241 146 Q HN 0.156 nan 8.270 nan 0.000 0.435 147 L N -0.544 120.669 121.223 -0.017 0.000 2.865 147 L HA 0.358 4.698 4.340 -0.000 0.000 0.167 147 L C 1.666 178.525 176.870 -0.017 0.000 1.135 147 L CA 0.152 54.968 54.840 -0.040 0.000 0.895 147 L CB 0.281 42.272 42.059 -0.112 0.000 1.643 147 L HN 0.021 nan 8.230 nan 0.000 0.518 148 K N 0.570 120.972 120.400 0.004 0.000 2.052 148 K HA -0.287 4.033 4.320 -0.000 0.000 0.215 148 K C 1.969 178.573 176.600 0.006 0.000 1.053 148 K CA 2.414 58.707 56.287 0.010 0.000 0.934 148 K CB -0.312 32.207 32.500 0.031 0.000 0.717 148 K HN 0.382 nan 8.250 nan 0.000 0.450 149 Q N -0.231 119.577 119.800 0.013 0.000 2.133 149 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 149 Q C 2.167 178.171 176.000 0.008 0.000 0.991 149 Q CA 2.066 57.876 55.803 0.012 0.000 0.867 149 Q CB -0.324 28.423 28.738 0.014 0.000 0.911 149 Q HN 0.347 nan 8.270 nan 0.000 0.417 150 L N -0.011 121.214 121.223 0.003 0.000 1.976 150 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 150 L C 2.505 179.377 176.870 0.002 0.000 1.071 150 L CA 1.092 55.934 54.840 0.002 0.000 0.746 150 L CB -0.789 41.267 42.059 -0.005 0.000 0.890 150 L HN 0.164 nan 8.230 nan 0.000 0.432 151 A N -0.282 122.534 122.820 -0.007 0.000 2.194 151 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 151 A C 2.068 179.649 177.584 -0.005 0.000 1.162 151 A CA 1.572 53.601 52.037 -0.014 0.000 0.674 151 A CB -0.363 18.621 19.000 -0.026 0.000 0.789 151 A HN 0.505 nan 8.150 nan 0.000 0.470 152 E N -0.454 119.749 120.200 0.005 0.000 2.307 152 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 152 E C 1.710 178.325 176.600 0.024 0.000 0.975 152 E CA 1.023 57.432 56.400 0.016 0.000 0.878 152 E CB -0.359 29.348 29.700 0.013 0.000 0.845 152 E HN 0.613 nan 8.360 nan 0.000 0.488 153 K N 1.838 122.250 120.400 0.019 0.000 2.360 153 K HA -0.054 4.266 4.320 -0.000 0.000 0.201 153 K C 1.134 177.753 176.600 0.032 0.000 1.046 153 K CA 0.647 56.947 56.287 0.023 0.000 0.945 153 K CB -0.151 32.360 32.500 0.019 0.000 0.750 153 K HN 0.239 nan 8.250 nan 0.000 0.464 154 I N -3.792 116.799 120.570 0.036 0.000 3.445 154 I HA 0.315 4.485 4.170 -0.000 0.000 0.303 154 I C 0.712 176.883 176.117 0.090 0.000 1.129 154 I CA -0.994 60.340 61.300 0.057 0.000 0.989 154 I CB 0.937 38.962 38.000 0.043 0.000 1.314 154 I HN -0.190 nan 8.210 nan 0.000 0.488 155 H N 0.575 119.649 119.070 0.006 0.000 2.553 155 H HA 0.317 4.873 4.556 -0.000 0.000 0.265 155 H C -0.219 175.113 175.328 0.006 0.000 0.964 155 H CA -0.084 55.967 56.048 0.004 0.000 1.156 155 H CB -0.149 29.615 29.762 0.004 0.000 1.411 155 H HN 0.296 nan 8.280 nan 0.000 0.558 156 V N 4.105 123.941 119.914 -0.130 0.000 2.475 156 V HA 0.071 4.191 4.120 -0.000 0.000 0.292 156 V C -2.034 173.953 176.094 -0.179 0.000 1.003 156 V CA -0.956 61.243 62.300 -0.168 0.000 1.120 156 V CB 0.152 31.938 31.823 -0.061 0.000 0.937 156 V HN 0.361 nan 8.190 nan 0.000 0.476 157 P HA 0.623 nan 4.420 nan 0.000 0.281 157 P C -0.678 176.579 177.300 -0.072 0.000 1.249 157 P CA -0.452 62.558 63.100 -0.150 0.000 0.810 157 P CB 1.200 32.800 31.700 -0.168 0.000 1.008 158 I N -0.539 120.008 120.570 -0.039 0.000 2.827 158 I HA 0.544 4.714 4.170 -0.000 0.000 0.298 158 I C -2.118 174.050 176.117 0.085 0.000 1.235 158 I CA -1.063 60.248 61.300 0.019 0.000 1.021 158 I CB 2.030 40.032 38.000 0.003 0.000 1.259 158 I HN 0.132 nan 8.210 nan 0.000 0.427 159 Y N 4.943 125.237 120.300 -0.010 0.000 2.402 159 Y HA 0.848 5.398 4.550 -0.000 0.000 0.332 159 Y C -0.004 175.907 175.900 0.019 0.000 0.960 159 Y CA -1.353 56.749 58.100 0.004 0.000 1.228 159 Y CB 1.289 39.757 38.460 0.012 0.000 1.120 159 Y HN 0.890 nan 8.280 nan 0.000 0.491 160 G N 3.001 112.010 108.800 0.350 0.000 2.448 160 G HA2 0.434 4.394 3.960 -0.000 0.000 0.324 160 G HA3 0.434 4.394 3.960 -0.000 0.000 0.324 160 G C -1.254 173.755 174.900 0.182 0.000 1.203 160 G CA -1.004 44.222 45.100 0.210 0.000 0.954 160 G HN 0.636 nan 8.290 nan 0.000 0.480 161 D N -0.359 120.135 120.400 0.155 0.000 2.736 161 D HA 0.270 4.910 4.640 -0.000 0.000 0.293 161 D C -0.050 176.300 176.300 0.084 0.000 1.241 161 D CA -0.614 53.441 54.000 0.093 0.000 0.965 161 D CB 1.512 42.349 40.800 0.063 0.000 0.992 161 D HN 0.234 nan 8.370 nan 0.000 0.510 162 E N 1.156 121.336 120.200 -0.033 0.000 1.998 162 E HA 0.330 4.680 4.350 -0.000 0.000 0.257 162 E C -0.003 176.571 176.600 -0.043 0.000 1.038 162 E CA -0.154 56.198 56.400 -0.080 0.000 0.869 162 E CB -0.088 29.396 29.700 -0.360 0.000 1.135 162 E HN 0.448 nan 8.360 nan 0.000 0.430 163 T N 0.673 115.230 114.554 0.005 0.000 3.572 163 T HA 0.198 4.548 4.350 -0.000 0.000 0.138 163 T C -0.069 174.642 174.700 0.018 0.000 0.580 163 T CA -0.614 61.489 62.100 0.006 0.000 0.796 163 T CB -0.074 68.799 68.868 0.009 0.000 0.756 163 T HN 0.268 nan 8.240 nan 0.000 0.249 164 R N 0.969 121.481 120.500 0.020 0.000 2.873 164 R HA 0.906 5.246 4.340 -0.000 0.000 0.264 164 R C -1.070 175.242 176.300 0.021 0.000 1.026 164 R CA -0.644 55.467 56.100 0.019 0.000 1.002 164 R CB 1.735 32.042 30.300 0.013 0.000 1.174 164 R HN 0.437 nan 8.270 nan 0.000 0.488 165 T N -0.337 114.227 114.554 0.017 0.000 2.841 165 T HA 0.589 4.939 4.350 -0.000 0.000 0.296 165 T C -0.980 173.720 174.700 0.000 0.000 1.166 165 T CA -0.966 61.143 62.100 0.015 0.000 1.007 165 T CB 2.450 71.344 68.868 0.043 0.000 1.253 165 T HN 0.615 nan 8.240 nan 0.000 0.511 166 K N -0.745 119.650 120.400 -0.009 0.000 2.260 166 K HA 0.604 4.924 4.320 -0.000 0.000 0.254 166 K C -0.339 176.251 176.600 -0.017 0.000 0.757 166 K CA -0.471 55.808 56.287 -0.014 0.000 0.605 166 K CB 0.643 33.131 32.500 -0.020 0.000 1.374 166 K HN 0.475 nan 8.250 nan 0.000 0.346 167 S N -0.560 115.128 115.700 -0.020 0.000 3.792 167 S HA 0.214 4.684 4.470 -0.000 0.000 0.229 167 S C -2.329 172.257 174.600 -0.024 0.000 1.118 167 S CA -0.013 58.176 58.200 -0.018 0.000 0.877 167 S CB 0.676 63.870 63.200 -0.009 0.000 1.077 167 S HN 0.630 nan 8.310 nan 0.000 0.546 168 P HA 0.186 nan 4.420 nan 0.000 0.255 168 P C 0.479 177.764 177.300 -0.025 0.000 1.357 168 P CA 0.555 63.643 63.100 -0.020 0.000 0.839 168 P CB 0.084 31.776 31.700 -0.014 0.000 1.356 169 V N -5.101 114.791 119.914 -0.038 0.000 3.180 169 V HA 0.235 4.355 4.120 -0.000 0.000 0.246 169 V C 1.501 177.546 176.094 -0.082 0.000 1.545 169 V CA 0.360 62.635 62.300 -0.043 0.000 1.138 169 V CB -0.594 31.210 31.823 -0.032 0.000 0.978 169 V HN -0.086 nan 8.190 nan 0.000 0.437 170 D N 0.375 120.713 120.400 -0.103 0.000 2.348 170 D HA 0.085 4.725 4.640 -0.000 0.000 0.248 170 D C 1.210 177.403 176.300 -0.178 0.000 1.142 170 D CA 0.748 54.631 54.000 -0.195 0.000 0.904 170 D CB 0.516 41.225 40.800 -0.151 0.000 0.901 170 D HN 0.527 nan 8.370 nan 0.000 0.523 171 I N -0.815 119.695 120.570 -0.100 0.000 4.770 171 I HA -0.073 4.097 4.170 -0.000 0.000 0.327 171 I C 1.619 177.716 176.117 -0.033 0.000 1.271 171 I CA 0.280 61.547 61.300 -0.055 0.000 1.320 171 I CB 0.052 38.035 38.000 -0.030 0.000 1.319 171 I HN -0.229 nan 8.210 nan 0.000 0.462 172 V N 2.180 122.074 119.914 -0.033 0.000 2.244 172 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 172 V C 2.551 178.650 176.094 0.009 0.000 1.042 172 V CA 1.523 63.815 62.300 -0.014 0.000 1.006 172 V CB -0.757 31.060 31.823 -0.011 0.000 0.641 172 V HN 0.220 nan 8.190 nan 0.000 0.446 173 K N 0.617 121.026 120.400 0.016 0.000 2.001 173 K HA -0.198 4.122 4.320 -0.000 0.000 0.214 173 K C 2.207 178.901 176.600 0.157 0.000 1.050 173 K CA 1.965 58.304 56.287 0.087 0.000 0.934 173 K CB -0.736 31.836 32.500 0.120 0.000 0.718 173 K HN 0.701 nan 8.250 nan 0.000 0.443 174 E N -0.477 119.838 120.200 0.192 0.000 2.130 174 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 174 E C 2.062 178.745 176.600 0.138 0.000 0.998 174 E CA 1.406 57.978 56.400 0.287 0.000 0.806 174 E CB -0.871 28.999 29.700 0.283 0.000 0.738 174 E HN 0.361 nan 8.360 nan 0.000 0.459 175 G N 1.849 110.689 108.800 0.066 0.000 2.604 175 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 175 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 175 G C 1.460 176.361 174.900 0.001 0.000 1.265 175 G CA 0.983 46.087 45.100 0.007 0.000 0.804 175 G HN 0.127 nan 8.290 nan 0.000 0.579 176 M N 1.249 120.858 119.600 0.015 0.000 2.748 176 M HA 0.106 4.586 4.480 -0.000 0.000 0.241 176 M C 1.766 178.131 176.300 0.108 0.000 1.080 176 M CA 0.540 55.863 55.300 0.039 0.000 1.068 176 M CB -0.328 32.294 32.600 0.037 0.000 1.536 176 M HN 0.469 nan 8.290 nan 0.000 0.540 177 E N 1.268 121.542 120.200 0.123 0.000 2.225 177 E HA 0.027 4.377 4.350 -0.000 0.000 0.202 177 E C -0.069 176.617 176.600 0.145 0.000 0.987 177 E CA 0.023 56.502 56.400 0.132 0.000 1.010 177 E CB 0.124 29.914 29.700 0.149 0.000 1.464 177 E HN 0.381 nan 8.360 nan 0.000 0.508 178 K N 0.804 121.281 120.400 0.129 0.000 2.307 178 K HA 0.051 4.371 4.320 -0.000 0.000 0.285 178 K C 0.238 176.972 176.600 0.224 0.000 1.073 178 K CA 0.285 56.649 56.287 0.127 0.000 0.996 178 K CB 0.059 32.608 32.500 0.082 0.000 0.994 178 K HN 0.320 nan 8.250 nan 0.000 0.452 179 F N 1.836 121.799 119.950 0.021 0.000 2.885 179 F HA 0.127 4.654 4.527 -0.000 0.000 0.389 179 F C 0.623 176.435 175.800 0.020 0.000 0.904 179 F CA -0.678 57.335 58.000 0.022 0.000 1.047 179 F CB 0.786 39.801 39.000 0.024 0.000 1.113 179 F HN 0.318 nan 8.300 nan 0.000 0.579 180 K N 1.723 122.142 120.400 0.032 0.000 2.633 180 K HA -0.135 4.185 4.320 -0.000 0.000 0.193 180 K C 0.927 177.497 176.600 -0.050 0.000 1.033 180 K CA 1.245 57.487 56.287 -0.075 0.000 0.980 180 K CB 0.012 32.497 32.500 -0.025 0.000 0.800 180 K HN 0.333 nan 8.250 nan 0.000 0.493 181 K N -1.551 118.847 120.400 -0.003 0.000 2.084 181 K HA 0.079 4.399 4.320 -0.000 0.000 0.146 181 K C -0.762 175.881 176.600 0.071 0.000 2.005 181 K CA 0.116 56.419 56.287 0.027 0.000 1.016 181 K CB 0.044 32.576 32.500 0.053 0.000 1.999 181 K HN 0.015 nan 8.250 nan 0.000 0.451 182 A N 1.968 124.862 122.820 0.123 0.000 2.496 182 A HA 0.120 4.440 4.320 -0.000 0.000 0.278 182 A C -0.073 177.610 177.584 0.165 0.000 1.137 182 A CA 0.405 52.534 52.037 0.153 0.000 0.805 182 A CB -0.004 19.115 19.000 0.199 0.000 1.077 182 A HN 0.371 nan 8.150 nan 0.000 0.513 183 D N 1.031 121.500 120.400 0.114 0.000 2.216 183 D HA 0.148 4.788 4.640 -0.000 0.000 0.208 183 D C 0.370 176.729 176.300 0.099 0.000 0.960 183 D CA 1.184 55.248 54.000 0.106 0.000 0.861 183 D CB 0.340 41.189 40.800 0.081 0.000 0.985 183 D HN 0.350 nan 8.370 nan 0.000 0.493 184 V N 0.368 120.334 119.914 0.087 0.000 2.888 184 V HA 0.509 4.629 4.120 -0.000 0.000 0.309 184 V C -2.034 174.097 176.094 0.061 0.000 1.114 184 V CA -0.935 61.409 62.300 0.074 0.000 0.940 184 V CB 2.289 34.159 31.823 0.079 0.000 1.021 184 V HN -0.086 nan 8.190 nan 0.000 0.426 185 L N 6.908 128.160 121.223 0.047 0.000 2.377 185 L HA 0.688 5.028 4.340 -0.000 0.000 0.270 185 L C -0.747 176.138 176.870 0.026 0.000 0.991 185 L CA 0.105 54.966 54.840 0.036 0.000 0.851 185 L CB 1.263 43.338 42.059 0.026 0.000 1.218 185 L HN 0.613 nan 8.230 nan 0.000 0.420 186 I N 5.561 126.144 120.570 0.021 0.000 2.396 186 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 186 I C -0.212 175.915 176.117 0.016 0.000 0.999 186 I CA -0.054 61.252 61.300 0.011 0.000 1.310 186 I CB 1.199 39.196 38.000 -0.005 0.000 1.404 186 I HN 0.378 nan 8.210 nan 0.000 0.496 187 I N 4.494 125.074 120.570 0.016 0.000 2.420 187 I HA 0.197 4.367 4.170 -0.000 0.000 0.282 187 I C -0.491 175.645 176.117 0.032 0.000 1.019 187 I CA -0.578 60.738 61.300 0.026 0.000 1.130 187 I CB 1.246 39.260 38.000 0.022 0.000 1.262 187 I HN 0.496 nan 8.210 nan 0.000 0.454 188 D N 5.085 125.518 120.400 0.054 0.000 2.455 188 D HA 0.013 4.653 4.640 -0.000 0.000 0.234 188 D C 1.155 177.518 176.300 0.106 0.000 1.224 188 D CA 0.178 54.230 54.000 0.087 0.000 0.999 188 D CB 0.812 41.693 40.800 0.136 0.000 1.072 188 D HN 0.710 nan 8.370 nan 0.000 0.514 189 T N 0.300 114.883 114.554 0.048 0.000 2.969 189 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 189 T C 1.058 175.752 174.700 -0.009 0.000 1.021 189 T CA 0.293 62.407 62.100 0.023 0.000 1.003 189 T CB -0.034 68.841 68.868 0.011 0.000 1.040 189 T HN 0.301 nan 8.240 nan 0.000 0.492 190 A N 2.143 124.954 122.820 -0.015 0.000 2.500 190 A HA 0.459 4.779 4.320 -0.000 0.000 0.281 190 A C 1.231 178.803 177.584 -0.019 0.000 1.092 190 A CA 0.345 52.365 52.037 -0.029 0.000 0.909 190 A CB -1.332 17.645 19.000 -0.038 0.000 0.958 190 A HN 0.795 nan 8.150 nan 0.000 0.535 191 G N 2.269 111.094 108.800 0.043 0.000 2.855 191 G HA2 0.219 4.179 3.960 -0.000 0.000 0.248 191 G HA3 0.219 4.179 3.960 -0.000 0.000 0.248 191 G C 0.547 175.532 174.900 0.140 0.000 1.243 191 G CA -0.236 44.937 45.100 0.122 0.000 0.881 191 G HN 1.054 nan 8.290 nan 0.000 0.598 192 R N 0.219 120.692 120.500 -0.046 0.000 3.266 192 R HA 0.287 4.627 4.340 -0.000 0.000 0.224 192 R C -0.952 175.238 176.300 -0.182 0.000 1.525 192 R CA -0.377 55.655 56.100 -0.114 0.000 1.364 192 R CB -0.156 30.038 30.300 -0.176 0.000 1.276 192 R HN 0.485 nan 8.270 nan 0.000 0.660 193 H N 0.595 119.624 119.070 -0.068 0.000 2.524 193 H HA 0.294 4.850 4.556 -0.000 0.000 0.353 193 H C 0.179 175.479 175.328 -0.047 0.000 1.136 193 H CA -1.035 54.982 56.048 -0.051 0.000 1.193 193 H CB 2.003 31.739 29.762 -0.043 0.000 1.558 193 H HN 0.128 nan 8.280 nan 0.000 0.515 194 K N 1.250 121.686 120.400 0.060 0.000 2.358 194 K HA 0.151 4.471 4.320 -0.000 0.000 0.197 194 K C -0.563 176.056 176.600 0.031 0.000 1.025 194 K CA 0.347 56.649 56.287 0.024 0.000 1.104 194 K CB 0.536 33.034 32.500 -0.003 0.000 0.855 194 K HN 0.711 nan 8.250 nan 0.000 0.531 195 E N 0.385 120.623 120.200 0.065 0.000 2.263 195 E HA 0.098 4.448 4.350 -0.000 0.000 0.268 195 E C -0.126 176.493 176.600 0.031 0.000 0.884 195 E CA -0.198 56.227 56.400 0.042 0.000 0.766 195 E CB 2.064 31.787 29.700 0.038 0.000 1.196 195 E HN -0.020 nan 8.360 nan 0.000 0.416 196 E N 2.781 122.984 120.200 0.006 0.000 2.114 196 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 196 E C 1.447 178.035 176.600 -0.020 0.000 1.008 196 E CA 1.633 58.028 56.400 -0.009 0.000 0.810 196 E CB 0.250 29.954 29.700 0.006 0.000 0.739 196 E HN 0.336 nan 8.360 nan 0.000 0.456 197 K N -0.843 119.552 120.400 -0.007 0.000 2.009 197 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 197 K C 2.147 178.720 176.600 -0.045 0.000 1.049 197 K CA 1.369 57.647 56.287 -0.014 0.000 0.929 197 K CB -0.437 32.063 32.500 -0.000 0.000 0.714 197 K HN 0.256 nan 8.250 nan 0.000 0.440 198 G N 1.256 110.035 108.800 -0.036 0.000 2.462 198 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 198 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 198 G C 1.358 176.004 174.900 -0.423 0.000 1.121 198 G CA 0.697 45.745 45.100 -0.086 0.000 0.758 198 G HN 0.255 nan 8.290 nan 0.000 0.559 199 L N -0.218 120.788 121.223 -0.362 0.000 2.093 199 L HA 0.169 4.509 4.340 -0.000 0.000 0.208 199 L C 2.216 178.965 176.870 -0.202 0.000 1.085 199 L CA 1.431 56.042 54.840 -0.382 0.000 0.755 199 L CB -0.379 41.574 42.059 -0.177 0.000 0.904 199 L HN 0.104 nan 8.230 nan 0.000 0.435 200 L N -0.499 120.664 121.223 -0.100 0.000 2.492 200 L HA 0.062 4.402 4.340 -0.000 0.000 0.223 200 L C 2.375 179.216 176.870 -0.048 0.000 1.132 200 L CA 0.854 55.677 54.840 -0.029 0.000 0.850 200 L CB -0.680 41.386 42.059 0.012 0.000 0.966 200 L HN 0.288 nan 8.230 nan 0.000 0.454 201 E N -0.343 119.810 120.200 -0.079 0.000 2.057 201 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 201 E C 1.874 178.441 176.600 -0.055 0.000 0.969 201 E CA 0.509 56.877 56.400 -0.055 0.000 0.812 201 E CB 0.098 29.774 29.700 -0.040 0.000 0.777 201 E HN 0.466 nan 8.360 nan 0.000 0.455 202 E N 0.720 120.867 120.200 -0.089 0.000 2.171 202 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 202 E C 0.975 177.548 176.600 -0.046 0.000 0.997 202 E CA 0.553 56.919 56.400 -0.058 0.000 0.810 202 E CB -0.036 29.619 29.700 -0.075 0.000 0.738 202 E HN 0.076 nan 8.360 nan 0.000 0.467 203 M N 0.687 120.254 119.600 -0.055 0.000 2.435 203 M HA 0.090 4.570 4.480 -0.000 0.000 0.344 203 M C -0.110 176.182 176.300 -0.013 0.000 1.329 203 M CA 0.357 55.645 55.300 -0.021 0.000 1.320 203 M CB 0.405 33.006 32.600 0.001 0.000 1.309 203 M HN 0.018 nan 8.290 nan 0.000 0.451 204 K N 2.044 122.436 120.400 -0.013 0.000 1.335 204 K HA -0.103 4.217 4.320 -0.000 0.000 0.085 204 K C 0.981 177.573 176.600 -0.014 0.000 2.442 204 K CA 1.042 57.319 56.287 -0.015 0.000 1.048 204 K CB -0.725 31.762 32.500 -0.021 0.000 2.722 204 K HN 0.536 nan 8.250 nan 0.000 0.345 205 Q N 0.992 120.784 119.800 -0.014 0.000 2.197 205 Q HA -0.011 4.329 4.340 -0.000 0.000 0.207 205 Q C 1.630 177.623 176.000 -0.011 0.000 0.984 205 Q CA 2.287 58.082 55.803 -0.012 0.000 0.869 205 Q CB -0.122 28.610 28.738 -0.011 0.000 0.906 205 Q HN 0.620 nan 8.270 nan 0.000 0.426 206 I N -0.663 119.901 120.570 -0.010 0.000 3.928 206 I HA 0.091 4.261 4.170 -0.000 0.000 0.335 206 I C 1.327 177.441 176.117 -0.007 0.000 1.325 206 I CA 0.145 61.441 61.300 -0.008 0.000 1.107 206 I CB 0.117 38.114 38.000 -0.005 0.000 1.014 206 I HN 0.056 nan 8.210 nan 0.000 0.400 207 K N 0.657 121.052 120.400 -0.008 0.000 2.358 207 K HA 0.024 4.344 4.320 -0.000 0.000 0.197 207 K C 1.495 178.087 176.600 -0.013 0.000 1.025 207 K CA 0.257 56.539 56.287 -0.009 0.000 1.104 207 K CB 0.406 32.900 32.500 -0.010 0.000 0.855 207 K HN 0.370 nan 8.250 nan 0.000 0.531 208 E N 0.065 120.257 120.200 -0.013 0.000 2.364 208 E HA 0.007 4.357 4.350 -0.000 0.000 0.196 208 E C 1.357 177.949 176.600 -0.014 0.000 0.990 208 E CA 0.130 56.521 56.400 -0.014 0.000 0.886 208 E CB 0.313 30.005 29.700 -0.013 0.000 0.866 208 E HN 0.224 nan 8.360 nan 0.000 0.493 209 I N 0.356 120.917 120.570 -0.014 0.000 3.427 209 I HA 0.057 4.227 4.170 -0.000 0.000 0.288 209 I C -0.159 175.946 176.117 -0.020 0.000 1.249 209 I CA 0.645 61.936 61.300 -0.016 0.000 1.421 209 I CB 0.577 38.568 38.000 -0.015 0.000 1.086 209 I HN -0.082 nan 8.210 nan 0.000 0.448 210 T N -0.403 114.139 114.554 -0.019 0.000 2.907 210 T HA 0.436 4.786 4.350 -0.000 0.000 0.290 210 T C -0.416 174.273 174.700 -0.019 0.000 1.066 210 T CA -0.695 61.391 62.100 -0.022 0.000 1.012 210 T CB 1.315 70.172 68.868 -0.019 0.000 1.184 210 T HN -0.065 nan 8.240 nan 0.000 0.522 211 N N 1.717 120.404 118.700 -0.021 0.000 3.112 211 N HA 0.389 5.129 4.740 -0.000 0.000 0.270 211 N C -2.753 172.751 175.510 -0.009 0.000 1.385 211 N CA -1.251 51.789 53.050 -0.015 0.000 0.986 211 N CB 0.141 38.618 38.487 -0.017 0.000 1.261 211 N HN 0.367 nan 8.380 nan 0.000 0.495 212 P HA -0.048 nan 4.420 nan 0.000 0.267 212 P C 0.603 177.910 177.300 0.011 0.000 1.195 212 P CA 0.120 63.223 63.100 0.006 0.000 0.773 212 P CB 1.049 32.757 31.700 0.013 0.000 0.837 213 D N 0.808 121.220 120.400 0.021 0.000 2.388 213 D HA -0.026 4.614 4.640 -0.000 0.000 0.208 213 D C -0.277 176.045 176.300 0.037 0.000 1.035 213 D CA 0.689 54.705 54.000 0.027 0.000 0.875 213 D CB 0.689 41.509 40.800 0.033 0.000 0.984 213 D HN 0.317 nan 8.370 nan 0.000 0.508 214 E N 0.440 120.667 120.200 0.046 0.000 2.352 214 E HA 0.320 4.670 4.350 -0.000 0.000 0.280 214 E C -0.873 175.775 176.600 0.080 0.000 0.930 214 E CA -0.631 55.809 56.400 0.066 0.000 0.765 214 E CB 2.604 32.350 29.700 0.077 0.000 1.219 214 E HN 0.104 nan 8.360 nan 0.000 0.434 215 I N 3.468 124.113 120.570 0.125 0.000 2.406 215 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 215 I C 0.018 176.280 176.117 0.243 0.000 0.999 215 I CA -0.586 60.830 61.300 0.194 0.000 1.124 215 I CB 1.276 39.443 38.000 0.278 0.000 1.289 215 I HN 0.446 nan 8.210 nan 0.000 0.441 216 I N 6.421 127.055 120.570 0.106 0.000 2.433 216 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 216 I C -0.648 175.339 176.117 -0.217 0.000 1.001 216 I CA -0.930 60.369 61.300 -0.003 0.000 1.119 216 I CB 2.421 40.411 38.000 -0.017 0.000 1.289 216 I HN 0.267 nan 8.210 nan 0.000 0.438 217 L N 7.716 128.698 121.223 -0.400 0.000 2.265 217 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 217 L C -0.347 176.345 176.870 -0.297 0.000 1.033 217 L CA -0.275 54.226 54.840 -0.565 0.000 0.814 217 L CB 1.416 42.902 42.059 -0.955 0.000 1.203 217 L HN 0.338 nan 8.230 nan 0.000 0.423 218 V N 7.411 127.190 119.914 -0.226 0.000 2.223 218 V HA 0.188 4.308 4.120 -0.000 0.000 0.249 218 V C 1.111 177.122 176.094 -0.140 0.000 1.233 218 V CA -0.077 62.131 62.300 -0.154 0.000 1.131 218 V CB -0.710 31.042 31.823 -0.118 0.000 1.298 218 V HN 0.663 nan 8.190 nan 0.000 0.498 219 I N 2.389 122.874 120.570 -0.142 0.000 3.080 219 I HA 0.255 4.425 4.170 -0.000 0.000 0.213 219 I C 0.096 176.159 176.117 -0.089 0.000 1.298 219 I CA -0.007 61.223 61.300 -0.116 0.000 0.726 219 I CB 0.480 38.410 38.000 -0.117 0.000 1.751 219 I HN 0.439 nan 8.210 nan 0.000 0.957 220 D N 0.286 120.641 120.400 -0.076 0.000 2.764 220 D HA 0.167 4.807 4.640 -0.000 0.000 0.227 220 D C 0.398 176.666 176.300 -0.053 0.000 1.347 220 D CA -0.250 53.715 54.000 -0.059 0.000 0.953 220 D CB 1.708 42.481 40.800 -0.046 0.000 1.476 220 D HN 0.694 nan 8.370 nan 0.000 0.585 221 G N 2.108 110.877 108.800 -0.051 0.000 2.764 221 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.219 221 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.219 221 G C 1.589 176.473 174.900 -0.027 0.000 1.259 221 G CA 2.714 47.789 45.100 -0.042 0.000 0.793 221 G HN 0.581 nan 8.290 nan 0.000 0.633 222 T N -0.132 114.412 114.554 -0.016 0.000 2.771 222 T HA -0.322 4.028 4.350 -0.000 0.000 0.262 222 T C 2.201 176.892 174.700 -0.015 0.000 1.027 222 T CA 1.826 63.920 62.100 -0.010 0.000 1.159 222 T CB -0.455 68.407 68.868 -0.010 0.000 0.844 222 T HN 0.139 nan 8.240 nan 0.000 0.478 223 I N 2.192 122.749 120.570 -0.023 0.000 3.164 223 I HA 0.215 4.385 4.170 -0.000 0.000 0.278 223 I C 1.709 177.813 176.117 -0.021 0.000 1.320 223 I CA 0.649 61.935 61.300 -0.023 0.000 1.422 223 I CB -1.388 36.594 38.000 -0.029 0.000 1.066 223 I HN 0.814 nan 8.210 nan 0.000 0.503 224 G N 0.614 109.402 108.800 -0.020 0.000 2.578 224 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.275 224 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.275 224 G C 0.808 175.694 174.900 -0.022 0.000 1.271 224 G CA 0.542 45.632 45.100 -0.017 0.000 0.941 224 G HN 0.571 nan 8.290 nan 0.000 0.564 225 Q N -0.123 119.668 119.800 -0.016 0.000 2.364 225 Q HA -0.095 4.245 4.340 -0.000 0.000 0.207 225 Q C 2.317 178.306 176.000 -0.019 0.000 0.970 225 Q CA 1.821 57.613 55.803 -0.018 0.000 0.888 225 Q CB -0.182 28.549 28.738 -0.011 0.000 0.951 225 Q HN 0.799 nan 8.270 nan 0.000 0.469 226 Q N 0.303 120.092 119.800 -0.018 0.000 2.368 226 Q HA -0.151 4.189 4.340 -0.000 0.000 0.210 226 Q C 1.797 177.784 176.000 -0.023 0.000 0.982 226 Q CA 1.067 56.860 55.803 -0.017 0.000 0.884 226 Q CB -0.191 28.538 28.738 -0.015 0.000 0.933 226 Q HN 0.603 nan 8.270 nan 0.000 0.460 227 A N 0.119 122.920 122.820 -0.032 0.000 2.024 227 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 227 A C 2.088 179.649 177.584 -0.038 0.000 1.164 227 A CA 1.502 53.513 52.037 -0.044 0.000 0.643 227 A CB -0.836 18.128 19.000 -0.060 0.000 0.806 227 A HN 0.579 nan 8.150 nan 0.000 0.451 228 G N 0.350 109.132 108.800 -0.029 0.000 2.494 228 G HA2 0.053 4.013 3.960 -0.000 0.000 0.216 228 G HA3 0.053 4.013 3.960 -0.000 0.000 0.216 228 G C 1.316 176.213 174.900 -0.005 0.000 1.140 228 G CA 0.869 45.958 45.100 -0.018 0.000 0.801 228 G HN 0.856 nan 8.290 nan 0.000 0.536 229 I N -2.100 118.467 120.570 -0.005 0.000 3.291 229 I HA 0.142 4.312 4.170 -0.000 0.000 0.279 229 I C 1.988 178.110 176.117 0.008 0.000 1.294 229 I CA 1.003 62.304 61.300 0.002 0.000 1.428 229 I CB 0.101 38.100 38.000 -0.002 0.000 1.070 229 I HN 0.078 nan 8.210 nan 0.000 0.478 230 Q N 1.000 120.801 119.800 0.002 0.000 2.259 230 Q HA 0.201 4.541 4.340 -0.000 0.000 0.201 230 Q C 2.432 178.457 176.000 0.042 0.000 0.938 230 Q CA 0.902 56.709 55.803 0.007 0.000 0.872 230 Q CB 0.022 28.744 28.738 -0.027 0.000 0.971 230 Q HN 0.691 nan 8.270 nan 0.000 0.494 231 A N 1.864 124.704 122.820 0.033 0.000 1.902 231 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 231 A C 1.921 179.571 177.584 0.111 0.000 1.181 231 A CA 1.405 53.488 52.037 0.077 0.000 0.623 231 A CB -0.226 18.793 19.000 0.032 0.000 0.818 231 A HN 0.155 nan 8.150 nan 0.000 0.443 232 K N -0.289 120.147 120.400 0.060 0.000 2.002 232 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 232 K C 2.241 178.869 176.600 0.047 0.000 1.048 232 K CA 1.210 57.522 56.287 0.041 0.000 0.930 232 K CB -0.406 32.105 32.500 0.019 0.000 0.714 232 K HN 0.401 nan 8.250 nan 0.000 0.438 233 A N 0.808 123.663 122.820 0.058 0.000 2.125 233 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 233 A C 1.856 179.493 177.584 0.090 0.000 1.156 233 A CA 1.045 53.113 52.037 0.052 0.000 0.671 233 A CB -0.530 18.499 19.000 0.049 0.000 0.794 233 A HN 0.345 nan 8.150 nan 0.000 0.459 234 F N 0.179 120.112 119.950 -0.029 0.000 2.179 234 F HA 0.083 4.610 4.527 -0.000 0.000 0.292 234 F C 2.099 177.884 175.800 -0.026 0.000 1.089 234 F CA 1.626 59.608 58.000 -0.030 0.000 1.295 234 F CB -0.096 38.885 39.000 -0.032 0.000 1.041 234 F HN 0.075 nan 8.300 nan 0.000 0.487 235 K N 0.916 121.261 120.400 -0.092 0.000 2.148 235 K HA -0.202 4.118 4.320 -0.000 0.000 0.204 235 K C 1.292 177.798 176.600 -0.157 0.000 1.050 235 K CA 1.418 57.606 56.287 -0.165 0.000 0.942 235 K CB -0.349 32.127 32.500 -0.041 0.000 0.724 235 K HN 0.269 nan 8.250 nan 0.000 0.446 236 E N -0.657 119.486 120.200 -0.094 0.000 2.382 236 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 236 E C 0.267 176.809 176.600 -0.098 0.000 1.125 236 E CA 0.272 56.627 56.400 -0.076 0.000 0.929 236 E CB 0.129 29.806 29.700 -0.039 0.000 1.053 236 E HN 0.353 nan 8.360 nan 0.000 0.475 237 A N -1.135 121.585 122.820 -0.166 0.000 2.574 237 A HA 0.206 4.526 4.320 -0.000 0.000 0.170 237 A C -0.213 177.231 177.584 -0.233 0.000 1.617 237 A CA -0.274 51.666 52.037 -0.160 0.000 1.189 237 A CB 1.002 19.928 19.000 -0.123 0.000 1.496 237 A HN 0.094 nan 8.150 nan 0.000 0.505 238 V N 1.487 121.178 119.914 -0.373 0.000 2.357 238 V HA 0.549 4.669 4.120 -0.000 0.000 0.284 238 V C 1.065 177.009 176.094 -0.251 0.000 1.018 238 V CA 0.150 62.212 62.300 -0.397 0.000 0.841 238 V CB 1.150 32.492 31.823 -0.802 0.000 0.991 238 V HN 0.574 nan 8.190 nan 0.000 0.437 239 G N 4.881 113.586 108.800 -0.157 0.000 2.809 239 G HA2 0.038 3.998 3.960 -0.000 0.000 0.260 239 G HA3 0.038 3.998 3.960 -0.000 0.000 0.260 239 G C 0.758 175.606 174.900 -0.087 0.000 0.734 239 G CA 0.796 45.835 45.100 -0.102 0.000 2.020 239 G HN 1.465 nan 8.290 nan 0.000 0.578 240 E N -1.476 118.661 120.200 -0.105 0.000 3.253 240 E HA -0.361 3.989 4.350 -0.000 0.000 0.284 240 E C 1.087 177.661 176.600 -0.044 0.000 0.958 240 E CA 1.602 57.961 56.400 -0.069 0.000 0.917 240 E CB -2.146 27.528 29.700 -0.042 0.000 1.466 240 E HN 0.829 nan 8.360 nan 0.000 0.455 241 I N -2.157 118.379 120.570 -0.057 0.000 3.875 241 I HA 0.404 4.574 4.170 -0.000 0.000 0.329 241 I C 1.160 177.294 176.117 0.028 0.000 1.295 241 I CA -0.149 61.145 61.300 -0.011 0.000 1.129 241 I CB 0.389 38.381 38.000 -0.012 0.000 1.008 241 I HN 0.194 nan 8.210 nan 0.000 0.413 242 G N 1.424 110.224 108.800 0.000 0.000 2.444 242 G HA2 0.533 4.493 3.960 -0.000 0.000 0.268 242 G HA3 0.533 4.493 3.960 -0.000 0.000 0.268 242 G C -0.440 174.603 174.900 0.239 0.000 1.203 242 G CA 0.015 45.231 45.100 0.193 0.000 0.835 242 G HN 0.462 nan 8.290 nan 0.000 0.543 243 S N 0.439 116.317 115.700 0.297 0.000 2.566 243 S HA 0.537 5.007 4.470 -0.000 0.000 0.273 243 S C -0.900 173.760 174.600 0.100 0.000 1.157 243 S CA -0.827 57.470 58.200 0.161 0.000 0.938 243 S CB 1.427 64.699 63.200 0.121 0.000 1.087 243 S HN 0.372 nan 8.310 nan 0.000 0.474 244 I N 2.237 122.834 120.570 0.045 0.000 2.612 244 I HA 0.490 4.660 4.170 -0.000 0.000 0.295 244 I C 0.057 176.158 176.117 -0.026 0.000 1.011 244 I CA -0.994 60.282 61.300 -0.040 0.000 1.326 244 I CB 0.640 38.601 38.000 -0.064 0.000 1.427 244 I HN 0.721 nan 8.210 nan 0.000 0.537 245 I N 4.924 125.456 120.570 -0.064 0.000 2.468 245 I HA 0.317 4.487 4.170 -0.000 0.000 0.285 245 I C -1.172 174.888 176.117 -0.094 0.000 1.039 245 I CA -0.662 60.617 61.300 -0.034 0.000 1.074 245 I CB 1.717 39.690 38.000 -0.046 0.000 1.228 245 I HN 0.076 nan 8.210 nan 0.000 0.436 246 V N 5.820 125.660 119.914 -0.124 0.000 2.384 246 V HA 0.442 4.562 4.120 -0.000 0.000 0.287 246 V C 0.490 176.523 176.094 -0.103 0.000 1.020 246 V CA -0.318 61.899 62.300 -0.138 0.000 0.850 246 V CB 1.558 33.256 31.823 -0.208 0.000 0.987 246 V HN 0.875 nan 8.190 nan 0.000 0.436 247 T N 1.140 115.652 114.554 -0.070 0.000 2.797 247 T HA 0.502 4.852 4.350 -0.000 0.000 0.267 247 T C 0.128 174.814 174.700 -0.022 0.000 0.986 247 T CA -0.941 61.137 62.100 -0.036 0.000 0.999 247 T CB 0.481 69.331 68.868 -0.030 0.000 1.508 247 T HN 0.508 nan 8.240 nan 0.000 0.595 248 K N 0.600 120.998 120.400 -0.003 0.000 3.156 248 K HA -0.122 4.198 4.320 -0.000 0.000 0.266 248 K C 0.082 176.692 176.600 0.017 0.000 0.966 248 K CA 0.076 56.367 56.287 0.006 0.000 0.719 248 K CB -1.763 30.734 32.500 -0.004 0.000 1.333 248 K HN 0.465 nan 8.250 nan 0.000 0.468 249 L N 0.080 121.326 121.223 0.037 0.000 2.715 249 L HA 0.039 4.379 4.340 -0.000 0.000 0.238 249 L C 1.224 178.138 176.870 0.074 0.000 1.212 249 L CA 0.516 55.396 54.840 0.067 0.000 1.017 249 L CB -0.108 42.020 42.059 0.114 0.000 1.269 249 L HN 0.342 nan 8.230 nan 0.000 0.452 250 D N -0.680 119.750 120.400 0.049 0.000 2.453 250 D HA 0.046 4.686 4.640 -0.000 0.000 0.256 250 D C 1.405 177.722 176.300 0.030 0.000 1.152 250 D CA 0.241 54.267 54.000 0.043 0.000 0.818 250 D CB 1.198 42.023 40.800 0.041 0.000 1.259 250 D HN 0.265 nan 8.370 nan 0.000 0.531 251 G N 0.869 109.684 108.800 0.024 0.000 3.591 251 G HA2 0.318 4.278 3.960 -0.000 0.000 0.282 251 G HA3 0.318 4.278 3.960 -0.000 0.000 0.282 251 G C -0.183 174.726 174.900 0.014 0.000 1.238 251 G CA 0.100 45.209 45.100 0.016 0.000 0.993 251 G HN 0.156 nan 8.290 nan 0.000 0.542 252 S N -2.558 113.154 115.700 0.019 0.000 2.578 252 S HA 0.573 5.043 4.470 -0.000 0.000 0.285 252 S C 0.527 175.140 174.600 0.022 0.000 1.126 252 S CA -0.027 58.183 58.200 0.017 0.000 0.878 252 S CB 1.193 64.400 63.200 0.012 0.000 1.091 252 S HN 0.535 nan 8.310 nan 0.000 0.450 253 A N 2.111 124.942 122.820 0.018 0.000 1.855 253 A HA 0.117 4.437 4.320 -0.000 0.000 0.215 253 A C 1.034 178.632 177.584 0.024 0.000 1.191 253 A CA 1.338 53.388 52.037 0.021 0.000 0.613 253 A CB -0.786 18.223 19.000 0.016 0.000 0.829 253 A HN 0.961 nan 8.150 nan 0.000 0.442 254 K N -1.465 118.946 120.400 0.017 0.000 2.237 254 K HA 0.501 4.821 4.320 -0.000 0.000 0.270 254 K C 0.609 177.218 176.600 0.015 0.000 1.015 254 K CA 0.157 56.454 56.287 0.015 0.000 0.949 254 K CB 0.910 33.414 32.500 0.007 0.000 0.976 254 K HN 0.468 nan 8.250 nan 0.000 0.472 255 G N 1.563 110.372 108.800 0.014 0.000 4.172 255 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.204 255 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.204 255 G C 1.050 175.954 174.900 0.007 0.000 1.256 255 G CA -0.089 45.014 45.100 0.005 0.000 0.886 255 G HN 0.705 nan 8.290 nan 0.000 0.344 256 G N 1.031 109.866 108.800 0.060 0.000 2.470 256 G HA2 0.269 4.229 3.960 -0.000 0.000 0.220 256 G HA3 0.269 4.229 3.960 -0.000 0.000 0.220 256 G C 1.609 176.533 174.900 0.040 0.000 1.121 256 G CA 1.773 46.930 45.100 0.096 0.000 0.766 256 G HN 1.323 nan 8.290 nan 0.000 0.553 257 G N 0.429 109.243 108.800 0.024 0.000 2.623 257 G HA2 0.232 4.192 3.960 -0.000 0.000 0.214 257 G HA3 0.232 4.192 3.960 -0.000 0.000 0.214 257 G C 1.811 176.702 174.900 -0.014 0.000 1.138 257 G CA 1.183 46.289 45.100 0.010 0.000 0.794 257 G HN 0.535 nan 8.290 nan 0.000 0.535 258 A N 0.694 123.496 122.820 -0.030 0.000 1.897 258 A HA 0.206 4.526 4.320 -0.000 0.000 0.215 258 A C 2.327 179.856 177.584 -0.090 0.000 1.181 258 A CA 0.784 52.788 52.037 -0.055 0.000 0.620 258 A CB -0.307 18.656 19.000 -0.061 0.000 0.821 258 A HN 0.318 nan 8.150 nan 0.000 0.443 259 L N 0.603 121.746 121.223 -0.132 0.000 2.056 259 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 259 L C 3.000 179.801 176.870 -0.115 0.000 1.078 259 L CA 1.532 56.253 54.840 -0.198 0.000 0.749 259 L CB -0.516 41.345 42.059 -0.330 0.000 0.901 259 L HN 0.595 nan 8.230 nan 0.000 0.433 260 S N 0.130 115.792 115.700 -0.063 0.000 2.400 260 S HA -0.212 4.258 4.470 -0.000 0.000 0.232 260 S C 2.097 176.679 174.600 -0.030 0.000 1.025 260 S CA 0.971 59.154 58.200 -0.029 0.000 0.993 260 S CB -0.449 62.748 63.200 -0.005 0.000 0.808 260 S HN 0.375 nan 8.310 nan 0.000 0.478 261 A N 1.514 124.312 122.820 -0.038 0.000 1.872 261 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 261 A C 2.379 179.943 177.584 -0.034 0.000 1.187 261 A CA 1.449 53.468 52.037 -0.030 0.000 0.614 261 A CB -1.058 17.923 19.000 -0.030 0.000 0.826 261 A HN 0.480 nan 8.150 nan 0.000 0.442 262 V N -0.014 119.867 119.914 -0.055 0.000 2.913 262 V HA -0.170 3.950 4.120 -0.000 0.000 0.260 262 V C 2.777 178.848 176.094 -0.039 0.000 1.098 262 V CA 1.591 63.860 62.300 -0.052 0.000 1.121 262 V CB -1.024 30.746 31.823 -0.088 0.000 0.714 262 V HN 0.598 nan 8.190 nan 0.000 0.487 263 A N 0.876 123.673 122.820 -0.040 0.000 2.021 263 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 263 A C 2.219 179.798 177.584 -0.008 0.000 1.163 263 A CA 1.122 53.147 52.037 -0.020 0.000 0.676 263 A CB -0.213 18.779 19.000 -0.014 0.000 0.818 263 A HN 0.741 nan 8.150 nan 0.000 0.453 264 E N 0.751 120.945 120.200 -0.010 0.000 2.047 264 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 264 E C 1.090 177.688 176.600 -0.003 0.000 0.987 264 E CA 1.093 57.490 56.400 -0.005 0.000 0.799 264 E CB -1.179 28.518 29.700 -0.005 0.000 0.752 264 E HN 0.469 nan 8.360 nan 0.000 0.449 265 T N -0.811 113.741 114.554 -0.002 0.000 2.940 265 T HA 0.098 4.448 4.350 -0.000 0.000 0.309 265 T C 0.675 175.377 174.700 0.005 0.000 1.056 265 T CA -0.368 61.734 62.100 0.003 0.000 1.137 265 T CB 1.505 70.379 68.868 0.010 0.000 0.976 265 T HN 0.084 nan 8.240 nan 0.000 0.547 266 K N 2.107 122.509 120.400 0.004 0.000 2.147 266 K HA 0.090 4.410 4.320 -0.000 0.000 0.205 266 K C 1.417 178.024 176.600 0.012 0.000 1.049 266 K CA 0.743 57.033 56.287 0.005 0.000 0.936 266 K CB -0.541 31.960 32.500 0.001 0.000 0.722 266 K HN 0.909 nan 8.250 nan 0.000 0.446 267 A N 3.242 126.073 122.820 0.020 0.000 2.608 267 A HA -0.060 4.260 4.320 -0.000 0.000 0.246 267 A C -2.300 175.304 177.584 0.033 0.000 0.998 267 A CA -0.570 51.491 52.037 0.040 0.000 0.796 267 A CB -0.498 18.549 19.000 0.078 0.000 0.895 267 A HN 0.042 nan 8.150 nan 0.000 0.508 268 P HA 0.313 nan 4.420 nan 0.000 0.276 268 P C -0.499 176.812 177.300 0.018 0.000 1.230 268 P CA 0.027 63.143 63.100 0.027 0.000 0.776 268 P CB 0.560 32.277 31.700 0.028 0.000 0.888 269 I N 3.900 124.470 120.570 0.000 0.000 2.304 269 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 269 I C 1.238 177.348 176.117 -0.011 0.000 1.018 269 I CA -0.155 61.116 61.300 -0.048 0.000 1.260 269 I CB 0.922 38.818 38.000 -0.174 0.000 1.390 269 I HN 0.288 nan 8.210 nan 0.000 0.475 270 K N 5.341 125.716 120.400 -0.040 0.000 2.355 270 K HA 0.329 4.649 4.320 -0.000 0.000 0.198 270 K C -0.614 175.638 176.600 -0.579 0.000 1.039 270 K CA 0.370 56.517 56.287 -0.234 0.000 1.075 270 K CB 0.636 33.008 32.500 -0.213 0.000 0.870 270 K HN 0.335 nan 8.250 nan 0.000 0.540 271 F N 0.570 120.494 119.950 -0.044 0.000 2.713 271 F HA 0.459 4.986 4.527 -0.000 0.000 0.311 271 F C -0.830 174.919 175.800 -0.085 0.000 1.141 271 F CA -1.411 56.557 58.000 -0.053 0.000 0.939 271 F CB 1.651 40.568 39.000 -0.139 0.000 1.325 271 F HN -0.236 nan 8.300 nan 0.000 0.453 272 I N -0.809 119.865 120.570 0.174 0.000 3.006 272 I HA 0.933 5.103 4.170 -0.000 0.000 0.306 272 I C -0.598 175.570 176.117 0.085 0.000 1.250 272 I CA -0.973 60.351 61.300 0.040 0.000 0.996 272 I CB 2.019 40.012 38.000 -0.011 0.000 1.261 272 I HN 0.651 nan 8.210 nan 0.000 0.442 273 G N 1.950 110.773 108.800 0.039 0.000 2.477 273 G HA2 0.624 4.584 3.960 -0.000 0.000 0.304 273 G HA3 0.624 4.584 3.960 -0.000 0.000 0.304 273 G C -0.347 174.606 174.900 0.089 0.000 1.175 273 G CA -0.347 44.784 45.100 0.053 0.000 0.907 273 G HN 0.686 nan 8.290 nan 0.000 0.509 274 I N -0.593 120.028 120.570 0.085 0.000 4.676 274 I HA 0.353 4.523 4.170 -0.000 0.000 0.306 274 I C 1.314 177.471 176.117 0.067 0.000 1.178 274 I CA 0.962 62.320 61.300 0.096 0.000 1.335 274 I CB 0.555 38.621 38.000 0.110 0.000 1.541 274 I HN 0.763 nan 8.210 nan 0.000 0.469 275 G N -0.151 108.682 108.800 0.055 0.000 3.008 275 G HA2 0.421 4.381 3.960 -0.000 0.000 0.148 275 G HA3 0.421 4.381 3.960 -0.000 0.000 0.148 275 G C -0.324 174.595 174.900 0.032 0.000 1.184 275 G CA 0.078 45.203 45.100 0.041 0.000 1.087 275 G HN 0.017 nan 8.290 nan 0.000 0.602 276 E N -0.772 119.445 120.200 0.029 0.000 2.489 276 E HA 0.271 4.621 4.350 -0.000 0.000 0.208 276 E C 1.043 177.657 176.600 0.023 0.000 0.814 276 E CA 0.329 56.742 56.400 0.022 0.000 1.348 276 E CB 0.801 30.512 29.700 0.017 0.000 1.334 276 E HN 0.578 nan 8.360 nan 0.000 0.672 277 G N 1.172 109.989 108.800 0.028 0.000 2.370 277 G HA2 0.297 4.257 3.960 -0.000 0.000 0.272 277 G HA3 0.297 4.257 3.960 -0.000 0.000 0.272 277 G C 0.602 175.525 174.900 0.038 0.000 1.208 277 G CA -0.469 44.648 45.100 0.029 0.000 0.856 277 G HN -0.037 nan 8.290 nan 0.000 0.500 278 I N 2.028 122.620 120.570 0.037 0.000 2.367 278 I HA -0.246 3.924 4.170 -0.000 0.000 0.256 278 I C 1.983 178.138 176.117 0.063 0.000 1.132 278 I CA 1.248 62.577 61.300 0.048 0.000 1.397 278 I CB -0.598 37.428 38.000 0.044 0.000 1.074 278 I HN 0.540 nan 8.210 nan 0.000 0.435 279 D N 0.605 121.038 120.400 0.054 0.000 2.137 279 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 279 D C 1.176 177.521 176.300 0.075 0.000 0.993 279 D CA 1.454 55.489 54.000 0.058 0.000 0.846 279 D CB -0.428 40.399 40.800 0.045 0.000 0.990 279 D HN 0.259 nan 8.370 nan 0.000 0.448 280 D N 0.230 120.672 120.400 0.071 0.000 2.669 280 D HA 0.042 4.682 4.640 -0.000 0.000 0.229 280 D C -0.327 176.037 176.300 0.106 0.000 1.092 280 D CA 0.273 54.324 54.000 0.084 0.000 1.175 280 D CB 0.020 40.862 40.800 0.071 0.000 1.133 280 D HN 0.046 nan 8.370 nan 0.000 0.471 281 L N 1.600 122.904 121.223 0.135 0.000 2.745 281 L HA 0.138 4.478 4.340 -0.000 0.000 0.296 281 L C 0.073 177.098 176.870 0.259 0.000 1.362 281 L CA -0.592 54.351 54.840 0.171 0.000 0.724 281 L CB 0.488 42.630 42.059 0.138 0.000 1.069 281 L HN 0.000 nan 8.230 nan 0.000 0.535 282 E N 0.028 120.373 120.200 0.241 0.000 2.398 282 E HA 0.341 4.691 4.350 -0.000 0.000 0.263 282 E C -2.384 174.389 176.600 0.288 0.000 1.046 282 E CA -1.853 54.707 56.400 0.267 0.000 0.908 282 E CB -0.164 29.649 29.700 0.188 0.000 0.963 282 E HN 0.236 nan 8.360 nan 0.000 0.431 283 P HA -0.009 nan 4.420 nan 0.000 0.270 283 P C -1.132 176.206 177.300 0.063 0.000 1.223 283 P CA -0.116 62.999 63.100 0.025 0.000 0.785 283 P CB 0.260 31.940 31.700 -0.033 0.000 0.923 284 F N 2.468 122.307 119.950 -0.185 0.000 2.404 284 F HA 0.311 4.838 4.527 -0.000 0.000 0.345 284 F C -0.230 175.510 175.800 -0.099 0.000 1.110 284 F CA 0.136 58.068 58.000 -0.114 0.000 1.130 284 F CB 0.623 39.533 39.000 -0.151 0.000 1.129 284 F HN 0.203 nan 8.300 nan 0.000 0.500 285 D N 7.842 127.824 120.400 -0.696 0.000 2.763 285 D HA 0.178 4.818 4.640 -0.000 0.000 0.235 285 D C -2.322 173.552 176.300 -0.709 0.000 1.334 285 D CA -1.102 52.598 54.000 -0.500 0.000 0.950 285 D CB 1.908 42.577 40.800 -0.219 0.000 1.433 285 D HN 0.161 nan 8.370 nan 0.000 0.580 286 P HA -0.264 nan 4.420 nan 0.000 0.202 286 P C 1.509 178.703 177.300 -0.176 0.000 1.121 286 P CA 1.491 64.349 63.100 -0.402 0.000 0.939 286 P CB 0.244 31.833 31.700 -0.185 0.000 0.761 287 K N 0.325 120.668 120.400 -0.094 0.000 2.159 287 K HA -0.290 4.030 4.320 -0.000 0.000 0.217 287 K C 1.717 178.369 176.600 0.085 0.000 1.048 287 K CA 2.130 58.445 56.287 0.046 0.000 0.941 287 K CB -1.574 30.985 32.500 0.098 0.000 0.738 287 K HN 0.322 nan 8.250 nan 0.000 0.469 288 K N -0.086 120.318 120.400 0.007 0.000 2.026 288 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 288 K C 2.221 178.857 176.600 0.060 0.000 1.048 288 K CA 1.368 57.669 56.287 0.024 0.000 0.929 288 K CB -0.369 32.125 32.500 -0.010 0.000 0.713 288 K HN 0.056 nan 8.250 nan 0.000 0.439 289 F N 2.053 121.935 119.950 -0.114 0.000 2.192 289 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 289 F C 1.780 177.596 175.800 0.028 0.000 1.079 289 F CA 1.183 59.166 58.000 -0.029 0.000 1.303 289 F CB 0.047 39.033 39.000 -0.023 0.000 1.024 289 F HN -0.051 nan 8.300 nan 0.000 0.494 290 I N -1.015 119.613 120.570 0.097 0.000 2.333 290 I HA -0.185 3.985 4.170 -0.000 0.000 0.246 290 I C 2.670 178.831 176.117 0.074 0.000 1.106 290 I CA 1.330 62.677 61.300 0.078 0.000 1.411 290 I CB -1.918 36.155 38.000 0.121 0.000 1.082 290 I HN 0.229 nan 8.210 nan 0.000 0.420 291 S N 1.621 117.383 115.700 0.105 0.000 2.372 291 S HA -0.273 4.197 4.470 -0.000 0.000 0.227 291 S C 2.285 176.875 174.600 -0.016 0.000 1.044 291 S CA 1.734 59.963 58.200 0.048 0.000 1.050 291 S CB -0.314 62.907 63.200 0.035 0.000 0.901 291 S HN 0.391 nan 8.310 nan 0.000 0.447 292 R N -0.467 119.992 120.500 -0.067 0.000 2.092 292 R HA 0.025 4.365 4.340 -0.000 0.000 0.231 292 R C 2.224 178.432 176.300 -0.152 0.000 1.119 292 R CA 1.299 57.327 56.100 -0.120 0.000 0.970 292 R CB -0.418 29.771 30.300 -0.185 0.000 0.864 292 R HN 0.396 nan 8.270 nan 0.000 0.440 293 L N 0.781 121.890 121.223 -0.190 0.000 1.960 293 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 293 L C 1.847 178.684 176.870 -0.056 0.000 1.090 293 L CA 1.685 56.428 54.840 -0.160 0.000 0.759 293 L CB -0.774 41.194 42.059 -0.150 0.000 0.892 293 L HN 0.126 nan 8.230 nan 0.000 0.436 294 L N -0.306 120.917 121.223 -0.000 0.000 2.549 294 L HA 0.028 4.368 4.340 -0.000 0.000 0.230 294 L C 1.469 178.343 176.870 0.006 0.000 1.162 294 L CA 0.466 55.322 54.840 0.026 0.000 0.834 294 L CB -1.657 40.451 42.059 0.083 0.000 0.947 294 L HN 0.632 nan 8.230 nan 0.000 0.452 295 G N -0.027 108.767 108.800 -0.011 0.000 2.578 295 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.275 295 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.275 295 G C 0.285 175.177 174.900 -0.012 0.000 1.271 295 G CA 0.080 45.171 45.100 -0.016 0.000 0.941 295 G HN 0.145 nan 8.290 nan 0.000 0.564 296 M N -2.743 116.848 119.600 -0.015 0.000 7.319 296 M HA -0.141 4.339 4.480 -0.000 0.000 0.218 296 M C 0.996 177.278 176.300 -0.030 0.000 0.480 296 M CA 1.578 56.866 55.300 -0.020 0.000 1.311 296 M CB -1.985 30.604 32.600 -0.018 0.000 0.421 296 M HN 2.491 nan 8.290 nan 0.000 0.206 297 G N 2.685 111.460 108.800 -0.042 0.000 2.519 297 G HA2 0.407 4.367 3.960 -0.000 0.000 0.306 297 G HA3 0.407 4.367 3.960 -0.000 0.000 0.306 297 G C 0.578 175.418 174.900 -0.101 0.000 0.965 297 G CA 0.305 45.370 45.100 -0.059 0.000 1.291 297 G HN 0.813 nan 8.290 nan 0.000 0.450 298 D N 2.858 123.203 120.400 -0.092 0.000 1.704 298 D HA -0.209 4.431 4.640 -0.000 0.000 0.228 298 D C 2.062 178.202 176.300 -0.267 0.000 1.205 298 D CA 0.217 54.137 54.000 -0.135 0.000 0.951 298 D CB -0.103 40.670 40.800 -0.045 0.000 1.790 298 D HN 0.189 nan 8.370 nan 0.000 0.564 299 L N -1.687 119.402 121.223 -0.224 0.000 1.982 299 L HA 0.006 4.346 4.340 -0.000 0.000 0.206 299 L C 2.443 179.238 176.870 -0.124 0.000 1.078 299 L CA 1.790 56.492 54.840 -0.229 0.000 0.749 299 L CB -2.380 39.690 42.059 0.018 0.000 0.894 299 L HN 0.427 nan 8.230 nan 0.000 0.436 300 E N 0.935 121.100 120.200 -0.059 0.000 2.394 300 E HA -0.155 4.195 4.350 -0.000 0.000 0.202 300 E C 1.496 178.064 176.600 -0.053 0.000 1.029 300 E CA 0.992 57.368 56.400 -0.040 0.000 0.855 300 E CB -0.084 29.602 29.700 -0.022 0.000 0.770 300 E HN 0.569 nan 8.360 nan 0.000 0.527 301 S N -0.180 115.474 115.700 -0.078 0.000 2.894 301 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 301 S C 0.437 174.996 174.600 -0.068 0.000 0.971 301 S CA 0.420 58.577 58.200 -0.071 0.000 1.005 301 S CB -0.086 63.063 63.200 -0.086 0.000 0.799 301 S HN 0.248 nan 8.310 nan 0.000 0.527 302 L N 0.305 121.490 121.223 -0.062 0.000 3.263 302 L HA 0.274 4.614 4.340 -0.000 0.000 0.349 302 L C 0.327 177.172 176.870 -0.041 0.000 1.313 302 L CA 0.088 54.895 54.840 -0.054 0.000 0.830 302 L CB 0.408 42.428 42.059 -0.066 0.000 1.271 302 L HN 0.203 nan 8.230 nan 0.000 0.596 303 L N 0.145 121.347 121.223 -0.034 0.000 2.728 303 L HA 0.258 4.598 4.340 -0.000 0.000 0.238 303 L C 1.408 178.262 176.870 -0.026 0.000 1.143 303 L CA 0.824 55.649 54.840 -0.026 0.000 0.937 303 L CB 0.859 42.907 42.059 -0.020 0.000 1.225 303 L HN 0.444 nan 8.230 nan 0.000 0.507 304 E N -0.589 119.595 120.200 -0.028 0.000 2.367 304 E HA 0.006 4.356 4.350 -0.000 0.000 0.204 304 E C 0.877 177.458 176.600 -0.031 0.000 0.840 304 E CA -0.063 56.320 56.400 -0.028 0.000 1.051 304 E CB 0.809 30.496 29.700 -0.023 0.000 1.051 304 E HN -0.164 nan 8.360 nan 0.000 0.509 305 K N 0.349 120.730 120.400 -0.032 0.000 3.000 305 K HA 0.401 4.721 4.320 -0.000 0.000 0.239 305 K C -0.611 175.964 176.600 -0.042 0.000 1.269 305 K CA 0.078 56.344 56.287 -0.034 0.000 1.220 305 K CB 0.688 33.171 32.500 -0.028 0.000 1.645 305 K HN 0.216 nan 8.250 nan 0.000 0.423 306 A N -0.139 122.655 122.820 -0.044 0.000 2.380 306 A HA 0.033 4.353 4.320 -0.000 0.000 0.178 306 A C 1.125 178.683 177.584 -0.044 0.000 2.395 306 A CA -0.211 51.795 52.037 -0.053 0.000 1.371 306 A CB 0.002 18.968 19.000 -0.056 0.000 1.141 306 A HN 0.248 nan 8.150 nan 0.000 0.399 307 E N 0.483 120.661 120.200 -0.037 0.000 2.140 307 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 307 E C 0.915 177.493 176.600 -0.035 0.000 0.973 307 E CA 1.328 57.709 56.400 -0.032 0.000 0.829 307 E CB 0.015 29.698 29.700 -0.028 0.000 0.781 307 E HN 0.702 nan 8.360 nan 0.000 0.466 308 D N 0.518 120.894 120.400 -0.040 0.000 2.338 308 D HA -0.080 4.560 4.640 -0.000 0.000 0.239 308 D C 0.459 176.735 176.300 -0.039 0.000 1.095 308 D CA 0.118 54.092 54.000 -0.043 0.000 0.888 308 D CB -0.266 40.505 40.800 -0.049 0.000 0.899 308 D HN 0.031 nan 8.370 nan 0.000 0.525 309 M N -0.668 118.909 119.600 -0.038 0.000 2.035 309 M HA 0.521 5.001 4.480 -0.000 0.000 0.286 309 M C -1.662 174.617 176.300 -0.035 0.000 0.907 309 M CA -0.882 54.396 55.300 -0.037 0.000 0.935 309 M CB 1.924 34.497 32.600 -0.044 0.000 1.557 309 M HN -0.311 nan 8.290 nan 0.000 0.426 310 V N 1.488 121.385 119.914 -0.028 0.000 3.285 310 V HA 0.270 4.390 4.120 -0.000 0.000 0.302 310 V C 0.895 176.977 176.094 -0.020 0.000 1.247 310 V CA 0.041 62.327 62.300 -0.023 0.000 1.035 310 V CB 1.909 33.721 31.823 -0.019 0.000 1.223 310 V HN 0.922 nan 8.190 nan 0.000 0.475 311 D N -0.572 119.819 120.400 -0.015 0.000 2.421 311 D HA -0.219 4.421 4.640 -0.000 0.000 0.223 311 D C 1.160 177.453 176.300 -0.012 0.000 0.979 311 D CA 1.875 55.868 54.000 -0.012 0.000 0.959 311 D CB -0.101 40.694 40.800 -0.008 0.000 0.874 311 D HN 0.721 nan 8.370 nan 0.000 0.513 312 E N -2.326 117.866 120.200 -0.014 0.000 3.975 312 E HA -0.339 4.011 4.350 -0.000 0.000 0.342 312 E C 0.789 177.384 176.600 -0.009 0.000 0.677 312 E CA 1.302 57.694 56.400 -0.012 0.000 1.238 312 E CB -0.955 28.737 29.700 -0.013 0.000 1.665 312 E HN 0.271 nan 8.360 nan 0.000 0.429 313 K N -0.058 120.337 120.400 -0.008 0.000 2.358 313 K HA 0.089 4.409 4.320 -0.000 0.000 0.197 313 K C 1.582 178.179 176.600 -0.006 0.000 1.025 313 K CA 1.200 57.483 56.287 -0.006 0.000 1.104 313 K CB 0.495 32.992 32.500 -0.005 0.000 0.855 313 K HN 0.285 nan 8.250 nan 0.000 0.531 314 T N -3.442 111.108 114.554 -0.008 0.000 2.999 314 T HA 0.192 4.542 4.350 -0.000 0.000 0.247 314 T C 1.445 176.138 174.700 -0.010 0.000 1.012 314 T CA -0.187 61.908 62.100 -0.008 0.000 1.048 314 T CB 0.068 68.931 68.868 -0.009 0.000 1.020 314 T HN -0.062 nan 8.240 nan 0.000 0.478 315 E N 1.481 121.674 120.200 -0.012 0.000 2.075 315 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 315 E C 2.088 178.682 176.600 -0.010 0.000 0.969 315 E CA 0.636 57.027 56.400 -0.015 0.000 0.815 315 E CB -0.008 29.680 29.700 -0.019 0.000 0.776 315 E HN 0.676 nan 8.360 nan 0.000 0.457 316 E N 0.648 120.844 120.200 -0.008 0.000 2.209 316 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 316 E C 1.627 178.226 176.600 -0.001 0.000 0.993 316 E CA 1.499 57.897 56.400 -0.004 0.000 0.819 316 E CB 0.159 29.857 29.700 -0.004 0.000 0.745 316 E HN 0.125 nan 8.360 nan 0.000 0.477 317 S N -0.778 114.921 115.700 -0.003 0.000 2.512 317 S HA 0.104 4.574 4.470 -0.000 0.000 0.216 317 S C 1.825 176.424 174.600 -0.002 0.000 1.006 317 S CA -0.365 57.834 58.200 -0.001 0.000 0.915 317 S CB -0.005 63.194 63.200 -0.002 0.000 0.824 317 S HN 0.252 nan 8.310 nan 0.000 0.497 318 I N 2.617 123.184 120.570 -0.005 0.000 2.361 318 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 318 I C 2.120 178.235 176.117 -0.005 0.000 1.133 318 I CA 1.738 63.033 61.300 -0.007 0.000 1.413 318 I CB -0.005 37.986 38.000 -0.014 0.000 1.073 318 I HN 0.387 nan 8.210 nan 0.000 0.424 319 D N 0.376 120.775 120.400 -0.002 0.000 2.340 319 D HA -0.007 4.633 4.640 -0.000 0.000 0.220 319 D C 1.844 178.149 176.300 0.009 0.000 1.039 319 D CA 0.693 54.696 54.000 0.004 0.000 0.866 319 D CB 0.525 41.329 40.800 0.008 0.000 0.913 319 D HN 0.396 nan 8.370 nan 0.000 0.523 320 A N 0.586 123.409 122.820 0.006 0.000 1.929 320 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 320 A C 2.053 179.642 177.584 0.007 0.000 1.176 320 A CA 0.576 52.617 52.037 0.007 0.000 0.628 320 A CB -0.152 18.851 19.000 0.004 0.000 0.816 320 A HN 0.265 nan 8.150 nan 0.000 0.444 321 I N -1.295 119.279 120.570 0.006 0.000 2.480 321 I HA 0.060 4.230 4.170 -0.000 0.000 0.251 321 I C 1.238 177.362 176.117 0.011 0.000 1.124 321 I CA 0.342 61.646 61.300 0.007 0.000 1.444 321 I CB -1.330 36.673 38.000 0.005 0.000 1.098 321 I HN 0.313 nan 8.210 nan 0.000 0.428 322 M N 1.347 120.954 119.600 0.011 0.000 2.290 322 M HA -0.081 4.399 4.480 -0.000 0.000 0.356 322 M C 1.005 177.318 176.300 0.023 0.000 1.448 322 M CA 1.036 56.346 55.300 0.018 0.000 0.993 322 M CB 0.317 32.925 32.600 0.014 0.000 1.934 322 M HN 0.062 nan 8.290 nan 0.000 0.461 323 R N 2.617 123.134 120.500 0.029 0.000 3.275 323 R HA 0.296 4.636 4.340 -0.000 0.000 0.154 323 R C 0.566 176.888 176.300 0.036 0.000 0.843 323 R CA 0.116 56.232 56.100 0.026 0.000 1.027 323 R CB -0.450 29.859 30.300 0.016 0.000 1.423 323 R HN 0.857 nan 8.270 nan 0.000 0.530 324 G N 2.794 111.619 108.800 0.043 0.000 2.238 324 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.234 324 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.234 324 G C -0.271 174.688 174.900 0.099 0.000 1.181 324 G CA 0.180 45.315 45.100 0.058 0.000 0.871 324 G HN -0.016 nan 8.290 nan 0.000 0.490 325 K N 0.308 120.763 120.400 0.090 0.000 2.179 325 K HA 0.786 5.106 4.320 -0.000 0.000 0.238 325 K C -0.697 176.094 176.600 0.319 0.000 1.033 325 K CA -0.536 55.842 56.287 0.153 0.000 0.926 325 K CB 0.508 33.015 32.500 0.011 0.000 1.151 325 K HN 0.448 nan 8.250 nan 0.000 0.492 326 F N -0.967 119.129 119.950 0.243 0.000 2.742 326 F HA 0.085 4.612 4.527 -0.000 0.000 0.318 326 F C 0.182 176.130 175.800 0.248 0.000 1.092 326 F CA -0.391 57.746 58.000 0.228 0.000 0.976 326 F CB 0.358 39.425 39.000 0.112 0.000 1.244 326 F HN 0.587 nan 8.300 nan 0.000 0.470 327 T N 4.083 119.004 114.554 0.611 0.000 2.867 327 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 327 T C 1.863 176.753 174.700 0.317 0.000 1.057 327 T CA 1.823 64.091 62.100 0.279 0.000 1.136 327 T CB -0.149 68.667 68.868 -0.087 0.000 0.874 327 T HN 0.482 nan 8.240 nan 0.000 0.466 328 L N 0.791 122.245 121.223 0.384 0.000 2.552 328 L HA 0.167 4.507 4.340 -0.000 0.000 0.227 328 L C 2.159 178.963 176.870 -0.111 0.000 1.146 328 L CA 0.489 55.307 54.840 -0.036 0.000 0.858 328 L CB -0.382 41.482 42.059 -0.326 0.000 0.969 328 L HN 0.156 nan 8.230 nan 0.000 0.451 329 N N -0.258 118.448 118.700 0.010 0.000 2.415 329 N HA -0.122 4.618 4.740 -0.000 0.000 0.176 329 N C 1.797 177.371 175.510 0.106 0.000 1.042 329 N CA 0.404 53.469 53.050 0.025 0.000 0.902 329 N CB 0.345 38.892 38.487 0.100 0.000 0.986 329 N HN 0.251 nan 8.380 nan 0.000 0.447 330 E N -0.257 120.055 120.200 0.186 0.000 2.122 330 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 330 E C 1.716 178.398 176.600 0.136 0.000 0.977 330 E CA 0.259 56.780 56.400 0.201 0.000 0.820 330 E CB 0.053 29.937 29.700 0.308 0.000 0.770 330 E HN 0.253 nan 8.360 nan 0.000 0.462 331 L N 1.059 122.345 121.223 0.104 0.000 2.127 331 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 331 L C 2.204 179.095 176.870 0.036 0.000 1.089 331 L CA 1.568 56.444 54.840 0.060 0.000 0.757 331 L CB -0.337 41.742 42.059 0.034 0.000 0.899 331 L HN 0.233 nan 8.230 nan 0.000 0.434 332 M N -1.726 117.890 119.600 0.026 0.000 2.419 332 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 332 M C 1.885 178.198 176.300 0.021 0.000 1.082 332 M CA 1.735 57.038 55.300 0.005 0.000 1.119 332 M CB -0.841 31.745 32.600 -0.023 0.000 1.398 332 M HN 0.203 nan 8.290 nan 0.000 0.453 333 T N 0.322 114.905 114.554 0.049 0.000 2.939 333 T HA -0.000 4.350 4.350 -0.000 0.000 0.254 333 T C 1.605 176.333 174.700 0.046 0.000 1.041 333 T CA 0.837 62.971 62.100 0.056 0.000 1.142 333 T CB 0.111 69.034 68.868 0.091 0.000 0.874 333 T HN 0.403 nan 8.240 nan 0.000 0.452 334 Q N 1.141 120.971 119.800 0.050 0.000 2.226 334 Q HA 0.085 4.425 4.340 -0.000 0.000 0.204 334 Q C 1.417 177.421 176.000 0.006 0.000 0.975 334 Q CA 0.721 56.537 55.803 0.021 0.000 0.866 334 Q CB -0.567 28.187 28.738 0.025 0.000 0.915 334 Q HN 0.455 nan 8.270 nan 0.000 0.440 335 L N 1.842 123.072 121.223 0.011 0.000 2.930 335 L HA 0.020 4.360 4.340 -0.000 0.000 0.250 335 L C 0.318 177.186 176.870 -0.003 0.000 1.320 335 L CA 0.349 55.188 54.840 -0.001 0.000 1.163 335 L CB 0.048 42.104 42.059 -0.004 0.000 1.542 335 L HN 0.081 nan 8.230 nan 0.000 0.428 336 E N -1.408 118.791 120.200 -0.001 0.000 2.524 336 E HA 0.109 4.459 4.350 -0.000 0.000 0.136 336 E C 0.688 177.287 176.600 -0.002 0.000 0.846 336 E CA 0.546 56.945 56.400 -0.002 0.000 1.374 336 E CB 0.351 30.053 29.700 0.004 0.000 1.087 336 E HN 0.333 nan 8.360 nan 0.000 0.513 337 A N 0.583 123.399 122.820 -0.007 0.000 1.975 337 A HA 0.301 4.621 4.320 -0.000 0.000 0.197 337 A C 1.829 179.398 177.584 -0.025 0.000 1.537 337 A CA 0.253 52.283 52.037 -0.013 0.000 0.972 337 A CB -0.083 18.909 19.000 -0.014 0.000 1.019 337 A HN 0.140 nan 8.150 nan 0.000 0.488 338 I N 0.613 121.165 120.570 -0.030 0.000 2.252 338 I HA -0.093 4.077 4.170 -0.000 0.000 0.245 338 I C 0.992 177.092 176.117 -0.028 0.000 1.102 338 I CA 1.357 62.635 61.300 -0.035 0.000 1.385 338 I CB -0.193 37.786 38.000 -0.035 0.000 1.064 338 I HN 0.515 nan 8.210 nan 0.000 0.414 339 E N 0.964 121.150 120.200 -0.023 0.000 2.250 339 E HA 0.133 4.483 4.350 -0.000 0.000 0.265 339 E C -0.340 176.251 176.600 -0.016 0.000 1.033 339 E CA -0.187 56.201 56.400 -0.021 0.000 0.888 339 E CB 0.376 30.064 29.700 -0.020 0.000 1.151 339 E HN 0.532 nan 8.360 nan 0.000 0.412 340 N N 1.011 119.702 118.700 -0.015 0.000 2.696 340 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 340 N C 0.113 175.617 175.510 -0.010 0.000 1.090 340 N CA 0.371 53.415 53.050 -0.011 0.000 0.716 340 N CB -1.129 37.353 38.487 -0.009 0.000 1.020 340 N HN 0.509 nan 8.380 nan 0.000 0.548 366 T N 0.665 115.149 114.554 -0.116 0.000 2.870 366 T HA -0.068 4.282 4.350 -0.000 0.000 0.311 366 T C 1.414 176.048 174.700 -0.109 0.000 1.052 366 T CA 1.161 63.206 62.100 -0.092 0.000 1.131 366 T CB 0.530 69.354 68.868 -0.073 0.000 1.082 366 T HN 0.698 nan 8.240 nan 0.000 0.511 367 E N 3.616 123.771 120.200 -0.076 0.000 2.041 367 E HA -0.301 4.049 4.350 -0.000 0.000 0.227 367 E C 2.315 178.868 176.600 -0.079 0.000 1.039 367 E CA 1.623 57.982 56.400 -0.068 0.000 0.904 367 E CB -1.031 28.642 29.700 -0.045 0.000 0.808 367 E HN 0.690 nan 8.360 nan 0.000 0.510 368 A N 0.717 123.501 122.820 -0.059 0.000 2.054 368 A HA -0.334 3.986 4.320 -0.000 0.000 0.223 368 A C 2.180 179.721 177.584 -0.072 0.000 1.169 368 A CA 2.328 54.337 52.037 -0.047 0.000 0.655 368 A CB -0.779 18.204 19.000 -0.029 0.000 0.812 368 A HN 0.357 nan 8.150 nan 0.000 0.462 369 K N -0.755 119.562 120.400 -0.139 0.000 2.314 369 K HA 0.176 4.496 4.320 -0.000 0.000 0.198 369 K C 1.587 177.946 176.600 -0.402 0.000 1.045 369 K CA 0.539 56.663 56.287 -0.271 0.000 0.988 369 K CB -0.129 32.158 32.500 -0.355 0.000 0.783 369 K HN 0.511 nan 8.250 nan 0.000 0.484 370 I N 1.283 121.698 120.570 -0.258 0.000 2.406 370 I HA -0.187 3.983 4.170 -0.000 0.000 0.249 370 I C 2.257 178.319 176.117 -0.091 0.000 1.122 370 I CA 0.886 62.057 61.300 -0.214 0.000 1.431 370 I CB -0.045 37.866 38.000 -0.149 0.000 1.087 370 I HN 0.134 nan 8.210 nan 0.000 0.424 371 K N 2.096 122.461 120.400 -0.057 0.000 2.062 371 K HA -0.210 4.110 4.320 -0.000 0.000 0.205 371 K C 2.094 178.710 176.600 0.027 0.000 1.051 371 K CA 1.654 57.934 56.287 -0.011 0.000 0.941 371 K CB -0.211 32.282 32.500 -0.012 0.000 0.719 371 K HN 0.123 nan 8.250 nan 0.000 0.440 372 K N -0.732 119.693 120.400 0.041 0.000 2.026 372 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 372 K C 1.724 178.437 176.600 0.188 0.000 1.048 372 K CA 1.402 57.748 56.287 0.098 0.000 0.929 372 K CB -0.348 32.215 32.500 0.105 0.000 0.713 372 K HN 0.123 nan 8.250 nan 0.000 0.439 373 Y N 1.616 121.883 120.300 -0.056 0.000 2.128 373 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 373 Y C 2.359 178.234 175.900 -0.042 0.000 1.154 373 Y CA 1.416 59.478 58.100 -0.064 0.000 1.149 373 Y CB -0.645 37.741 38.460 -0.122 0.000 0.976 373 Y HN 0.150 nan 8.280 nan 0.000 0.505 374 K N -0.109 120.371 120.400 0.134 0.000 2.209 374 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 374 K C 1.992 178.618 176.600 0.042 0.000 1.048 374 K CA 1.020 57.346 56.287 0.065 0.000 0.940 374 K CB -0.146 32.377 32.500 0.037 0.000 0.729 374 K HN 0.139 nan 8.250 nan 0.000 0.451 375 V N 1.496 121.438 119.914 0.046 0.000 2.283 375 V HA -0.239 3.881 4.120 -0.000 0.000 0.243 375 V C 2.231 178.335 176.094 0.017 0.000 1.039 375 V CA 1.543 63.860 62.300 0.028 0.000 1.016 375 V CB -0.221 31.620 31.823 0.030 0.000 0.650 375 V HN 0.301 nan 8.190 nan 0.000 0.449 376 I N -0.178 120.401 120.570 0.014 0.000 2.127 376 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 376 I C 2.345 178.450 176.117 -0.020 0.000 1.075 376 I CA 2.034 63.326 61.300 -0.013 0.000 1.334 376 I CB -0.452 37.523 38.000 -0.042 0.000 1.040 376 I HN 0.244 nan 8.210 nan 0.000 0.405 377 I N 0.209 120.768 120.570 -0.018 0.000 2.151 377 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 377 I C 2.456 178.569 176.117 -0.006 0.000 1.080 377 I CA 1.440 62.729 61.300 -0.017 0.000 1.339 377 I CB -0.497 37.504 38.000 0.001 0.000 1.039 377 I HN 0.191 nan 8.210 nan 0.000 0.409 378 S N -0.218 115.484 115.700 0.003 0.000 2.776 378 S HA -0.109 4.361 4.470 -0.000 0.000 0.242 378 S C 1.490 176.089 174.600 -0.002 0.000 0.977 378 S CA 1.105 59.307 58.200 0.003 0.000 0.985 378 S CB -0.447 62.757 63.200 0.007 0.000 0.782 378 S HN 0.466 nan 8.310 nan 0.000 0.542 379 S N -0.438 115.258 115.700 -0.007 0.000 2.893 379 S HA 0.408 4.878 4.470 -0.000 0.000 0.258 379 S C 0.243 174.835 174.600 -0.013 0.000 1.034 379 S CA -0.671 57.524 58.200 -0.009 0.000 1.167 379 S CB -0.029 63.166 63.200 -0.009 0.000 1.137 379 S HN 0.445 nan 8.310 nan 0.000 0.650 380 M N 2.027 121.617 119.600 -0.016 0.000 2.369 380 M HA 0.380 4.860 4.480 -0.000 0.000 0.291 380 M C 0.312 176.606 176.300 -0.010 0.000 1.178 380 M CA -0.464 54.824 55.300 -0.020 0.000 0.996 380 M CB 0.852 33.433 32.600 -0.033 0.000 1.472 380 M HN 0.279 nan 8.290 nan 0.000 0.496 381 T N -2.305 112.242 114.554 -0.011 0.000 2.867 381 T HA 0.366 4.716 4.350 -0.000 0.000 0.282 381 T C 0.627 175.335 174.700 0.012 0.000 1.000 381 T CA -1.030 61.069 62.100 -0.002 0.000 1.042 381 T CB 1.504 70.368 68.868 -0.006 0.000 0.973 381 T HN 0.619 nan 8.240 nan 0.000 0.465 382 K N 1.100 121.516 120.400 0.026 0.000 2.090 382 K HA -0.328 3.992 4.320 -0.000 0.000 0.218 382 K C 2.120 178.750 176.600 0.049 0.000 1.055 382 K CA 2.336 58.656 56.287 0.055 0.000 0.941 382 K CB -0.292 32.237 32.500 0.049 0.000 0.722 382 K HN 0.909 nan 8.250 nan 0.000 0.458 383 E N 1.241 121.452 120.200 0.018 0.000 2.118 383 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 383 E C 1.701 178.283 176.600 -0.029 0.000 0.992 383 E CA 1.569 57.968 56.400 -0.002 0.000 0.804 383 E CB 0.055 29.750 29.700 -0.009 0.000 0.741 383 E HN 0.404 nan 8.360 nan 0.000 0.458 384 E N -0.292 119.890 120.200 -0.030 0.000 2.158 384 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 384 E C 2.322 178.870 176.600 -0.086 0.000 0.982 384 E CA 0.533 56.898 56.400 -0.059 0.000 0.823 384 E CB 0.142 29.813 29.700 -0.048 0.000 0.766 384 E HN 0.217 nan 8.360 nan 0.000 0.468 385 R N 0.924 121.408 120.500 -0.027 0.000 2.055 385 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 385 R C 0.931 177.195 176.300 -0.060 0.000 1.135 385 R CA 0.417 56.529 56.100 0.020 0.000 0.959 385 R CB -0.190 30.212 30.300 0.170 0.000 0.854 385 R HN -0.022 nan 8.270 nan 0.000 0.431 386 E N 2.331 122.523 120.200 -0.012 0.000 2.463 386 E HA -0.098 4.252 4.350 -0.000 0.000 0.248 386 E C -1.001 175.332 176.600 -0.445 0.000 1.106 386 E CA 0.142 56.306 56.400 -0.392 0.000 0.946 386 E CB -0.361 29.352 29.700 0.022 0.000 0.971 386 E HN 0.097 nan 8.360 nan 0.000 0.478 387 N N 4.216 122.529 118.700 -0.645 0.000 2.537 387 N HA -0.139 4.601 4.740 -0.000 0.000 0.286 387 N C -2.391 172.993 175.510 -0.209 0.000 1.245 387 N CA 0.951 53.812 53.050 -0.314 0.000 0.704 387 N CB -0.224 38.140 38.487 -0.205 0.000 0.910 387 N HN 0.464 nan 8.380 nan 0.000 0.542 388 P HA 0.092 nan 4.420 nan 0.000 0.236 388 P C 0.436 177.674 177.300 -0.104 0.000 1.749 388 P CA 0.113 63.102 63.100 -0.185 0.000 0.994 388 P CB 0.271 31.770 31.700 -0.336 0.000 1.599 389 K N 1.155 121.518 120.400 -0.062 0.000 2.365 389 K HA 0.060 4.380 4.320 -0.000 0.000 0.197 389 K C 1.781 178.360 176.600 -0.035 0.000 1.042 389 K CA 0.306 56.575 56.287 -0.030 0.000 0.987 389 K CB -0.296 32.194 32.500 -0.016 0.000 0.779 389 K HN 0.212 nan 8.250 nan 0.000 0.484 390 I N -0.716 119.826 120.570 -0.046 0.000 3.456 390 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 390 I C -0.142 175.953 176.117 -0.036 0.000 1.307 390 I CA 0.214 61.492 61.300 -0.037 0.000 1.333 390 I CB -0.230 37.746 38.000 -0.039 0.000 1.032 390 I HN -0.070 nan 8.210 nan 0.000 0.506 391 I N 2.645 123.190 120.570 -0.041 0.000 2.331 391 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 391 I C 0.108 176.207 176.117 -0.028 0.000 0.998 391 I CA -0.197 61.079 61.300 -0.040 0.000 1.267 391 I CB 1.096 39.062 38.000 -0.056 0.000 1.386 391 I HN 0.162 nan 8.210 nan 0.000 0.476 392 K N 3.431 123.816 120.400 -0.024 0.000 2.056 392 K HA 0.551 4.871 4.320 -0.000 0.000 0.252 392 K C 0.642 177.232 176.600 -0.017 0.000 0.900 392 K CA -0.433 55.843 56.287 -0.018 0.000 0.763 392 K CB -0.132 32.360 32.500 -0.014 0.000 1.558 392 K HN 0.431 nan 8.250 nan 0.000 0.448 393 A N 0.813 123.625 122.820 -0.013 0.000 1.852 393 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 393 A C 2.191 179.768 177.584 -0.012 0.000 1.215 393 A CA 3.353 55.383 52.037 -0.011 0.000 0.641 393 A CB -1.270 17.724 19.000 -0.009 0.000 0.838 393 A HN 0.619 nan 8.150 nan 0.000 0.450 394 S N -1.018 114.675 115.700 -0.012 0.000 2.392 394 S HA -0.232 4.238 4.470 -0.000 0.000 0.232 394 S C 2.174 176.766 174.600 -0.013 0.000 1.041 394 S CA 1.896 60.089 58.200 -0.011 0.000 1.026 394 S CB -0.350 62.844 63.200 -0.011 0.000 0.845 394 S HN 0.578 nan 8.310 nan 0.000 0.465 395 R N -0.217 120.273 120.500 -0.017 0.000 2.066 395 R HA 0.187 4.527 4.340 -0.000 0.000 0.224 395 R C 2.380 178.666 176.300 -0.022 0.000 1.122 395 R CA 1.214 57.303 56.100 -0.020 0.000 0.974 395 R CB -0.499 29.787 30.300 -0.025 0.000 0.871 395 R HN 0.412 nan 8.270 nan 0.000 0.435 396 I N 1.074 121.630 120.570 -0.023 0.000 2.068 396 I HA -0.385 3.785 4.170 -0.000 0.000 0.238 396 I C 2.591 178.696 176.117 -0.020 0.000 1.046 396 I CA 1.616 62.901 61.300 -0.025 0.000 1.306 396 I CB -0.278 37.709 38.000 -0.022 0.000 1.023 396 I HN 0.148 nan 8.210 nan 0.000 0.399 397 R N 1.139 121.630 120.500 -0.015 0.000 2.397 397 R HA -0.188 4.152 4.340 -0.000 0.000 0.213 397 R C 2.154 178.447 176.300 -0.012 0.000 1.102 397 R CA 1.220 57.312 56.100 -0.012 0.000 1.040 397 R CB -0.237 30.057 30.300 -0.010 0.000 0.844 397 R HN 0.379 nan 8.270 nan 0.000 0.478 398 R N -0.304 120.187 120.500 -0.014 0.000 2.195 398 R HA 0.115 4.455 4.340 -0.000 0.000 0.197 398 R C 1.740 178.031 176.300 -0.014 0.000 0.990 398 R CA 0.268 56.360 56.100 -0.013 0.000 1.048 398 R CB 0.044 30.336 30.300 -0.013 0.000 0.997 398 R HN 0.278 nan 8.270 nan 0.000 0.502 399 I N 1.235 121.795 120.570 -0.018 0.000 2.277 399 I HA -0.084 4.086 4.170 -0.000 0.000 0.243 399 I C 2.335 178.441 176.117 -0.018 0.000 1.094 399 I CA 1.227 62.514 61.300 -0.020 0.000 1.393 399 I CB -0.166 37.817 38.000 -0.029 0.000 1.078 399 I HN 0.228 nan 8.210 nan 0.000 0.417 400 A N 0.109 122.917 122.820 -0.019 0.000 2.125 400 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 400 A C 2.360 179.939 177.584 -0.009 0.000 1.156 400 A CA 1.472 53.500 52.037 -0.015 0.000 0.671 400 A CB -0.524 18.467 19.000 -0.015 0.000 0.794 400 A HN 0.383 nan 8.150 nan 0.000 0.459 401 R N -1.512 118.983 120.500 -0.008 0.000 2.191 401 R HA 0.061 4.401 4.340 -0.000 0.000 0.196 401 R C 2.076 178.374 176.300 -0.004 0.000 0.991 401 R CA 0.819 56.916 56.100 -0.005 0.000 1.075 401 R CB -0.220 30.077 30.300 -0.006 0.000 1.040 401 R HN 0.413 nan 8.270 nan 0.000 0.526 402 G N -0.186 108.610 108.800 -0.006 0.000 2.559 402 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 402 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 402 G C 1.120 176.018 174.900 -0.003 0.000 1.126 402 G CA 0.981 46.078 45.100 -0.005 0.000 0.778 402 G HN 0.474 nan 8.290 nan 0.000 0.543 403 S N -2.045 113.654 115.700 -0.002 0.000 2.520 403 S HA 0.413 4.883 4.470 -0.000 0.000 0.219 403 S C 1.567 176.170 174.600 0.005 0.000 1.028 403 S CA 0.943 59.144 58.200 0.001 0.000 0.921 403 S CB 0.489 63.688 63.200 -0.001 0.000 0.844 403 S HN 1.401 nan 8.310 nan 0.000 0.495 404 G N 1.491 110.293 108.800 0.004 0.000 2.142 404 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.225 404 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.225 404 G C 0.109 175.014 174.900 0.008 0.000 1.015 404 G CA 0.307 45.410 45.100 0.006 0.000 0.716 404 G HN 1.131 nan 8.290 nan 0.000 0.508 405 T N -2.675 111.883 114.554 0.006 0.000 2.676 405 T HA 0.838 5.188 4.350 -0.000 0.000 0.269 405 T C 0.227 174.929 174.700 0.005 0.000 0.952 405 T CA 0.197 62.303 62.100 0.009 0.000 1.040 405 T CB 1.754 70.629 68.868 0.011 0.000 1.352 405 T HN 1.109 nan 8.240 nan 0.000 0.554 406 T N -1.347 113.210 114.554 0.005 0.000 2.925 406 T HA 0.463 4.813 4.350 -0.000 0.000 0.285 406 T C 0.872 175.571 174.700 -0.003 0.000 1.021 406 T CA -0.885 61.217 62.100 0.003 0.000 1.042 406 T CB 1.540 70.412 68.868 0.007 0.000 1.037 406 T HN 0.637 nan 8.240 nan 0.000 0.481 407 E N 0.568 120.766 120.200 -0.004 0.000 2.273 407 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 407 E C 1.537 178.132 176.600 -0.009 0.000 1.002 407 E CA 0.971 57.366 56.400 -0.009 0.000 0.828 407 E CB -0.094 29.603 29.700 -0.006 0.000 0.747 407 E HN 0.632 nan 8.360 nan 0.000 0.491 408 N N 0.719 119.418 118.700 -0.002 0.000 2.300 408 N HA -0.110 4.630 4.740 -0.000 0.000 0.179 408 N C 1.113 176.622 175.510 -0.002 0.000 1.016 408 N CA 0.952 54.004 53.050 0.002 0.000 0.876 408 N CB 0.189 38.682 38.487 0.011 0.000 0.979 408 N HN -0.001 nan 8.380 nan 0.000 0.432 409 D N -0.894 119.504 120.400 -0.003 0.000 2.317 409 D HA -0.064 4.576 4.640 -0.000 0.000 0.211 409 D C 1.765 178.024 176.300 -0.068 0.000 0.966 409 D CA 0.245 54.240 54.000 -0.009 0.000 0.876 409 D CB 0.059 40.869 40.800 0.016 0.000 0.927 409 D HN 0.166 nan 8.370 nan 0.000 0.519 410 V N 0.018 119.897 119.914 -0.059 0.000 2.878 410 V HA 0.000 4.120 4.120 -0.000 0.000 0.250 410 V C 1.899 177.942 176.094 -0.085 0.000 1.075 410 V CA 0.933 63.182 62.300 -0.085 0.000 1.096 410 V CB -0.073 31.714 31.823 -0.059 0.000 0.724 410 V HN -0.019 nan 8.190 nan 0.000 0.467 411 R N -0.382 120.088 120.500 -0.051 0.000 2.189 411 R HA -0.026 4.314 4.340 -0.000 0.000 0.218 411 R C 2.147 178.431 176.300 -0.027 0.000 1.074 411 R CA 1.162 57.244 56.100 -0.029 0.000 0.991 411 R CB -0.006 30.288 30.300 -0.010 0.000 0.883 411 R HN 0.508 nan 8.270 nan 0.000 0.457 412 E N 0.053 120.220 120.200 -0.055 0.000 2.112 412 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 412 E C 2.108 178.617 176.600 -0.152 0.000 0.979 412 E CA 0.739 57.116 56.400 -0.038 0.000 0.814 412 E CB -0.062 29.645 29.700 0.013 0.000 0.762 412 E HN 0.066 nan 8.360 nan 0.000 0.460 413 V N 2.049 121.749 119.914 -0.357 0.000 2.237 413 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 413 V C 2.622 178.676 176.094 -0.067 0.000 1.046 413 V CA 1.433 63.472 62.300 -0.435 0.000 1.007 413 V CB -0.782 30.769 31.823 -0.453 0.000 0.638 413 V HN 0.202 nan 8.190 nan 0.000 0.445 414 L N -0.382 120.814 121.223 -0.044 0.000 2.010 414 L HA -0.322 4.018 4.340 -0.000 0.000 0.219 414 L C 2.773 179.732 176.870 0.149 0.000 1.077 414 L CA 2.405 57.278 54.840 0.055 0.000 0.773 414 L CB -0.833 41.232 42.059 0.010 0.000 0.892 414 L HN 0.323 nan 8.230 nan 0.000 0.436 415 R N -0.634 119.923 120.500 0.093 0.000 2.122 415 R HA -0.281 4.059 4.340 -0.000 0.000 0.236 415 R C 2.464 178.848 176.300 0.140 0.000 1.129 415 R CA 2.448 58.608 56.100 0.101 0.000 0.925 415 R CB -0.738 29.615 30.300 0.088 0.000 0.850 415 R HN 0.258 nan 8.270 nan 0.000 0.431 416 Y N 0.132 120.469 120.300 0.062 0.000 2.102 416 Y HA -0.384 4.166 4.550 -0.000 0.000 0.280 416 Y C 2.181 178.140 175.900 0.098 0.000 1.178 416 Y CA 2.356 60.518 58.100 0.103 0.000 1.146 416 Y CB -0.680 37.884 38.460 0.173 0.000 0.968 416 Y HN 0.307 nan 8.280 nan 0.000 0.504 417 Y N 1.046 121.466 120.300 0.200 0.000 2.049 417 Y HA -0.296 4.254 4.550 -0.000 0.000 0.277 417 Y C 2.312 178.218 175.900 0.011 0.000 1.143 417 Y CA 2.188 60.358 58.100 0.117 0.000 1.115 417 Y CB -0.724 37.790 38.460 0.089 0.000 0.975 417 Y HN 0.151 nan 8.280 nan 0.000 0.487 418 E N -0.367 119.835 120.200 0.003 0.000 2.501 418 E HA -0.103 4.247 4.350 -0.000 0.000 0.203 418 E C 1.327 177.821 176.600 -0.177 0.000 1.072 418 E CA 1.536 57.867 56.400 -0.115 0.000 0.885 418 E CB -0.220 29.523 29.700 0.071 0.000 0.813 418 E HN 0.612 nan 8.360 nan 0.000 0.556 419 T N -2.442 111.986 114.554 -0.210 0.000 3.085 419 T HA 0.020 4.370 4.350 -0.000 0.000 0.241 419 T C 1.678 176.224 174.700 -0.258 0.000 0.988 419 T CA 0.709 62.688 62.100 -0.203 0.000 1.117 419 T CB -0.131 68.618 68.868 -0.199 0.000 0.978 419 T HN 0.059 nan 8.240 nan 0.000 0.454 420 T N 2.138 116.488 114.554 -0.340 0.000 2.833 420 T HA -0.030 4.320 4.350 -0.000 0.000 0.269 420 T C 1.893 176.444 174.700 -0.249 0.000 1.054 420 T CA 1.049 62.978 62.100 -0.285 0.000 1.135 420 T CB -0.054 68.668 68.868 -0.243 0.000 0.869 420 T HN 0.247 nan 8.240 nan 0.000 0.466 421 K N 0.824 120.999 120.400 -0.375 0.000 2.031 421 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 421 K C 2.099 178.582 176.600 -0.195 0.000 1.049 421 K CA 0.978 57.064 56.287 -0.336 0.000 0.939 421 K CB -0.059 32.092 32.500 -0.581 0.000 0.717 421 K HN 0.162 nan 8.250 nan 0.000 0.438 422 N N 1.067 119.659 118.700 -0.180 0.000 2.104 422 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 422 N C 1.652 177.104 175.510 -0.095 0.000 1.024 422 N CA 1.516 54.498 53.050 -0.114 0.000 0.853 422 N CB -0.450 37.978 38.487 -0.099 0.000 1.008 422 N HN 0.245 nan 8.380 nan 0.000 0.424 423 A N 1.225 123.978 122.820 -0.111 0.000 1.855 423 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 423 A C 1.149 178.692 177.584 -0.068 0.000 1.191 423 A CA 0.343 52.328 52.037 -0.086 0.000 0.613 423 A CB -0.410 18.531 19.000 -0.099 0.000 0.829 423 A HN 0.232 nan 8.150 nan 0.000 0.442 424 I N 0.571 121.096 120.570 -0.075 0.000 2.517 424 I HA 0.117 4.287 4.170 -0.000 0.000 0.285 424 I C -0.294 175.801 176.117 -0.037 0.000 1.106 424 I CA 0.612 61.884 61.300 -0.047 0.000 1.402 424 I CB 0.531 38.510 38.000 -0.037 0.000 1.399 424 I HN 0.322 nan 8.210 nan 0.000 0.535 425 D N 4.835 125.221 120.400 -0.024 0.000 2.001 425 D HA 0.008 4.648 4.640 -0.000 0.000 0.337 425 D C 1.044 177.338 176.300 -0.010 0.000 1.148 425 D CA 0.129 54.118 54.000 -0.018 0.000 1.057 425 D CB 0.894 41.679 40.800 -0.025 0.000 1.884 425 D HN 0.530 nan 8.370 nan 0.000 0.529 426 K N -0.179 120.215 120.400 -0.009 0.000 2.344 426 K HA 0.359 4.679 4.320 -0.000 0.000 0.229 426 K C 0.286 176.886 176.600 -0.001 0.000 1.112 426 K CA 0.244 56.528 56.287 -0.005 0.000 0.850 426 K CB 0.788 33.284 32.500 -0.006 0.000 1.311 426 K HN -0.135 nan 8.250 nan 0.000 0.448 427 L N -0.309 120.913 121.223 -0.002 0.000 2.313 427 L HA 0.643 4.983 4.340 -0.000 0.000 0.268 427 L C 0.048 176.919 176.870 0.001 0.000 1.010 427 L CA -0.568 54.272 54.840 0.000 0.000 0.814 427 L CB 1.826 43.885 42.059 -0.001 0.000 1.304 427 L HN 0.573 nan 8.230 nan 0.000 0.441 428 H N 0.000 119.071 119.070 0.002 0.000 2.539 428 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 428 H CA 0.000 nan 56.048 nan 0.000 1.023 428 H CB 0.000 nan 29.762 nan 0.000 1.292 428 H HN 0.000 nan 8.280 nan 0.000 0.496