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 1yvx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYSWTGAL ITPCSPEEEK LPINPLSNSL LRYHNKVYCT TSKSASLRAK DATA SEQUENCE KVTFDRMQVL DAYYDSVLKD IKLAASKVSA RLLTLEEACQ LTPPHSARSK DATA SEQUENCE YGFGAKEVRS LSGRAVNHIK SVWKDLLEDS QTPIPTTIMA KNEVFCVDPT DATA SEQUENCE KGGKKAARLI VYPDLGVRVC EKMALYDVTQ KLPQAVMGAS YGFQYSPAQR DATA SEQUENCE VEFLLKAWAE KKDPMGFSYD TRCFDSTVTE RDIRTEESIY QACSLPEEAR DATA SEQUENCE TAIHSLTERL YVGGPMFNSK GQSCGYRRCR ASGVLTTSMG NTITCYVKAL DATA SEQUENCE AACKAAGIVA PTMLVcGDDL VVISESQGTE EDERNLRAFT EAMTRYSAPP DATA SEQUENCE GDPPRPEYDL ELITScSSNV SVALGPQGRR RYYLTRDPTT PIARAAWETV DATA SEQUENCE RHSPVNSWLG NIIQYAPTIW VRMVLMTHFF SILMAQDTLD QNLNFEMYGS DATA SEQUENCE VYSVSPLDLP AIIERLHGLD AFSLHTYTPH ELTRVASALR KLGAPPLRAW DATA SEQUENCE KSRARAVRAS LISRGGRAAV CGRYLFNWAV KTKLKLTPLP EARLLDLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.551 174.600 -0.081 0.000 1.055 1 S CA 0.000 58.166 58.200 -0.058 0.000 1.107 1 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 2 M N 2.627 122.172 119.600 -0.092 0.000 2.185 2 M HA 0.332 4.815 4.480 0.005 0.000 0.357 2 M C 1.781 177.943 176.300 -0.230 0.000 1.260 2 M CA -0.129 55.098 55.300 -0.122 0.000 1.124 2 M CB 0.629 33.188 32.600 -0.067 0.000 1.600 2 M HN 0.342 nan 8.290 nan 0.000 0.467 3 S N 3.223 118.700 115.700 -0.372 0.000 2.370 3 S HA -0.107 4.366 4.470 0.005 0.000 0.226 3 S C 0.187 174.355 174.600 -0.721 0.000 1.033 3 S CA 1.061 58.909 58.200 -0.587 0.000 1.011 3 S CB -0.223 62.518 63.200 -0.764 0.000 0.852 3 S HN 0.649 nan 8.310 nan 0.000 0.457 4 Y N -0.313 119.818 120.300 -0.281 0.000 2.588 4 Y HA 0.653 5.205 4.550 0.004 0.000 0.343 4 Y C -0.311 175.306 175.900 -0.471 0.000 1.065 4 Y CA -1.068 56.753 58.100 -0.465 0.000 1.038 4 Y CB 2.111 40.113 38.460 -0.763 0.000 1.297 4 Y HN -0.059 nan 8.280 nan 0.000 0.467 5 S N 0.920 116.375 115.700 -0.408 0.000 2.532 5 S HA 0.511 4.984 4.470 0.005 0.000 0.299 5 S C -1.784 172.560 174.600 -0.426 0.000 1.105 5 S CA -0.837 57.203 58.200 -0.267 0.000 1.018 5 S CB 0.658 63.791 63.200 -0.113 0.000 1.021 5 S HN 0.517 nan 8.310 nan 0.000 0.483 6 W N 1.036 122.362 121.300 0.042 0.000 2.666 6 W HA 0.371 5.033 4.660 0.003 0.000 0.334 6 W C 1.541 178.057 176.519 -0.005 0.000 1.051 6 W CA -0.813 56.537 57.345 0.008 0.000 1.224 6 W CB 0.978 30.432 29.460 -0.010 0.000 1.405 6 W HN 0.759 nan 8.180 nan 0.000 0.513 7 T N -2.002 112.682 114.554 0.215 0.000 2.978 7 T HA 0.261 4.614 4.350 0.005 0.000 0.262 7 T C 1.455 176.219 174.700 0.106 0.000 1.063 7 T CA 1.208 63.375 62.100 0.111 0.000 1.140 7 T CB -0.146 68.756 68.868 0.057 0.000 0.886 7 T HN 1.159 nan 8.240 nan 0.000 0.470 8 G N 1.042 109.919 108.800 0.128 0.000 2.336 8 G HA2 0.115 4.078 3.960 0.005 0.000 0.194 8 G HA3 0.115 4.078 3.960 0.005 0.000 0.194 8 G C 0.367 175.289 174.900 0.036 0.000 0.999 8 G CA -0.113 45.025 45.100 0.064 0.000 0.669 8 G HN 1.036 nan 8.290 nan 0.000 0.482 9 A N 0.799 123.651 122.820 0.054 0.000 2.466 9 A HA 0.648 4.970 4.320 0.005 0.000 0.238 9 A C 0.739 178.332 177.584 0.016 0.000 1.074 9 A CA 0.337 52.396 52.037 0.037 0.000 0.774 9 A CB 0.172 19.202 19.000 0.049 0.000 1.015 9 A HN 0.865 nan 8.150 nan 0.000 0.498 10 L N 1.098 122.321 121.223 -0.000 0.000 2.421 10 L HA 0.365 4.708 4.340 0.005 0.000 0.263 10 L C -0.012 176.850 176.870 -0.013 0.000 1.122 10 L CA -0.427 54.395 54.840 -0.031 0.000 0.804 10 L CB 0.831 42.873 42.059 -0.028 0.000 1.150 10 L HN 0.555 nan 8.230 nan 0.000 0.457 11 I N 1.413 121.957 120.570 -0.042 0.000 2.308 11 I HA 0.105 4.278 4.170 0.005 0.000 0.293 11 I C 0.408 176.528 176.117 0.004 0.000 1.078 11 I CA -0.077 61.217 61.300 -0.011 0.000 1.292 11 I CB 0.839 38.811 38.000 -0.045 0.000 1.423 11 I HN 0.660 nan 8.210 nan 0.000 0.493 12 T N 5.027 119.597 114.554 0.027 0.000 2.943 12 T HA 0.593 4.946 4.350 0.005 0.000 0.284 12 T C -2.441 172.285 174.700 0.043 0.000 1.015 12 T CA -1.934 60.185 62.100 0.031 0.000 1.042 12 T CB 1.830 70.718 68.868 0.034 0.000 1.055 12 T HN 0.265 nan 8.240 nan 0.000 0.500 13 P HA 0.381 nan 4.420 nan 0.000 0.280 13 P C 0.033 177.363 177.300 0.051 0.000 1.272 13 P CA -0.711 62.419 63.100 0.051 0.000 0.819 13 P CB 1.273 33.001 31.700 0.048 0.000 1.122 14 C N -0.179 119.154 119.300 0.056 0.000 2.543 14 C HA 0.107 4.570 4.460 0.005 0.000 0.289 14 C C 1.512 176.529 174.990 0.045 0.000 1.368 14 C CA 0.952 60.001 59.018 0.051 0.000 1.778 14 C CB -0.478 27.296 27.740 0.057 0.000 2.155 14 C HN 0.731 nan 8.230 nan 0.000 0.529 15 S N 1.085 116.815 115.700 0.049 0.000 2.638 15 S HA 0.627 5.100 4.470 0.005 0.000 0.302 15 S C -2.995 171.637 174.600 0.054 0.000 1.096 15 S CA -0.961 57.268 58.200 0.049 0.000 0.953 15 S CB 0.788 64.018 63.200 0.051 0.000 1.107 15 S HN 0.265 nan 8.310 nan 0.000 0.503 16 P HA 0.167 nan 4.420 nan 0.000 0.265 16 P C -0.936 176.409 177.300 0.075 0.000 1.187 16 P CA 0.151 63.286 63.100 0.059 0.000 0.766 16 P CB 0.253 31.986 31.700 0.055 0.000 0.820 17 E N 1.167 121.415 120.200 0.080 0.000 2.199 17 E HA 0.286 4.639 4.350 0.005 0.000 0.269 17 E C -0.355 176.321 176.600 0.126 0.000 0.899 17 E CA -0.805 55.656 56.400 0.101 0.000 0.772 17 E CB 1.561 31.313 29.700 0.087 0.000 1.155 17 E HN 0.479 nan 8.360 nan 0.000 0.408 18 E N 2.147 122.454 120.200 0.179 0.000 2.145 18 E HA 0.149 4.501 4.350 0.005 0.000 0.270 18 E C 0.030 176.822 176.600 0.320 0.000 0.906 18 E CA -0.485 56.052 56.400 0.229 0.000 0.761 18 E CB 1.169 31.014 29.700 0.242 0.000 1.116 18 E HN 0.660 nan 8.360 nan 0.000 0.408 19 E N 3.780 124.147 120.200 0.278 0.000 2.251 19 E HA 0.064 4.417 4.350 0.005 0.000 0.194 19 E C -0.053 176.816 176.600 0.448 0.000 0.964 19 E CA 0.076 56.659 56.400 0.306 0.000 0.868 19 E CB 0.234 30.065 29.700 0.218 0.000 0.828 19 E HN 0.260 nan 8.360 nan 0.000 0.481 20 K N 1.513 122.129 120.400 0.361 0.000 2.307 20 K HA 0.362 4.685 4.320 0.005 0.000 0.263 20 K C -0.825 175.890 176.600 0.192 0.000 0.973 20 K CA -0.636 55.845 56.287 0.324 0.000 0.846 20 K CB 2.572 35.192 32.500 0.200 0.000 1.100 20 K HN 0.031 nan 8.250 nan 0.000 0.438 21 L N 4.731 125.989 121.223 0.059 0.000 2.453 21 L HA 0.251 4.593 4.340 0.005 0.000 0.261 21 L C -1.248 175.553 176.870 -0.116 0.000 1.179 21 L CA -0.912 53.752 54.840 -0.293 0.000 0.813 21 L CB 0.605 42.183 42.059 -0.803 0.000 1.110 21 L HN 0.548 nan 8.230 nan 0.000 0.466 22 P HA -0.018 nan 4.420 nan 0.000 0.203 22 P C 0.128 177.430 177.300 0.003 0.000 1.202 22 P CA 0.934 64.001 63.100 -0.055 0.000 0.917 22 P CB 0.385 32.039 31.700 -0.076 0.000 0.750 23 I N -0.191 120.373 120.570 -0.009 0.000 2.603 23 I HA 0.352 4.525 4.170 0.005 0.000 0.300 23 I C -0.832 175.347 176.117 0.104 0.000 1.017 23 I CA -1.120 60.241 61.300 0.101 0.000 1.098 23 I CB 1.991 40.002 38.000 0.018 0.000 1.279 23 I HN -0.087 nan 8.210 nan 0.000 0.437 24 N N 8.020 126.877 118.700 0.262 0.000 2.417 24 N HA 0.424 5.167 4.740 0.005 0.000 0.274 24 N C -2.273 173.331 175.510 0.156 0.000 0.987 24 N CA -1.915 51.197 53.050 0.104 0.000 0.912 24 N CB 2.392 40.851 38.487 -0.047 0.000 1.177 24 N HN 0.406 nan 8.380 nan 0.000 0.490 25 P HA 0.032 nan 4.420 nan 0.000 0.239 25 P C 1.430 178.797 177.300 0.111 0.000 1.188 25 P CA 0.152 63.315 63.100 0.105 0.000 0.794 25 P CB 1.168 32.919 31.700 0.085 0.000 0.937 26 L N 1.007 122.245 121.223 0.026 0.000 2.034 26 L HA 0.023 4.366 4.340 0.005 0.000 0.203 26 L C 1.586 178.514 176.870 0.097 0.000 1.074 26 L CA 1.555 56.368 54.840 -0.045 0.000 0.748 26 L CB -0.508 41.389 42.059 -0.270 0.000 0.905 26 L HN -0.072 nan 8.230 nan 0.000 0.439 27 S N 0.529 116.248 115.700 0.031 0.000 3.033 27 S HA 0.025 4.497 4.470 0.005 0.000 0.258 27 S C 0.286 174.889 174.600 0.006 0.000 1.207 27 S CA -0.497 57.715 58.200 0.020 0.000 1.248 27 S CB -1.228 61.935 63.200 -0.061 0.000 0.932 27 S HN 0.407 nan 8.310 nan 0.000 0.472 28 N N 1.481 120.212 118.700 0.051 0.000 2.456 28 N HA 0.440 5.183 4.740 0.005 0.000 0.288 28 N C -1.449 174.062 175.510 0.002 0.000 1.059 28 N CA -0.039 53.060 53.050 0.081 0.000 0.946 28 N CB 1.865 40.404 38.487 0.086 0.000 1.150 28 N HN 0.348 nan 8.380 nan 0.000 0.479 29 S N 3.689 119.410 115.700 0.036 0.000 2.582 29 S HA 0.208 4.681 4.470 0.005 0.000 0.296 29 S C 1.193 175.803 174.600 0.017 0.000 1.118 29 S CA -0.650 57.541 58.200 -0.016 0.000 0.947 29 S CB 0.234 63.418 63.200 -0.026 0.000 1.131 29 S HN 0.529 nan 8.310 nan 0.000 0.453 30 L N 3.797 125.013 121.223 -0.012 0.000 2.179 30 L HA -0.295 4.047 4.340 0.005 0.000 0.246 30 L C 1.855 178.728 176.870 0.005 0.000 1.120 30 L CA 2.195 57.029 54.840 -0.010 0.000 0.846 30 L CB -0.640 41.406 42.059 -0.022 0.000 0.958 30 L HN 0.720 nan 8.230 nan 0.000 0.444 31 L N -1.339 119.889 121.223 0.008 0.000 2.591 31 L HA 0.046 4.389 4.340 0.005 0.000 0.228 31 L C 0.961 177.855 176.870 0.041 0.000 1.133 31 L CA -0.048 54.801 54.840 0.015 0.000 0.880 31 L CB 0.013 42.077 42.059 0.009 0.000 1.033 31 L HN 0.181 nan 8.230 nan 0.000 0.450 32 R N 0.301 120.841 120.500 0.067 0.000 2.371 32 R HA 0.302 4.644 4.340 0.005 0.000 0.312 32 R C -1.556 174.846 176.300 0.169 0.000 0.980 32 R CA -0.419 55.752 56.100 0.119 0.000 0.867 32 R CB 0.648 31.025 30.300 0.127 0.000 1.163 32 R HN -0.036 nan 8.270 nan 0.000 0.492 33 Y N 3.252 123.517 120.300 -0.059 0.000 2.442 33 Y HA 0.514 5.067 4.550 0.004 0.000 0.344 33 Y C -1.399 174.319 175.900 -0.304 0.000 0.976 33 Y CA -0.599 57.462 58.100 -0.065 0.000 1.040 33 Y CB 1.436 39.847 38.460 -0.082 0.000 1.228 33 Y HN 0.796 nan 8.280 nan 0.000 0.451 34 H N 2.259 120.851 119.070 -0.797 0.000 2.966 34 H HA 0.468 5.027 4.556 0.005 0.000 0.330 34 H C -1.301 173.623 175.328 -0.673 0.000 1.292 34 H CA -1.206 54.526 56.048 -0.527 0.000 1.127 34 H CB 1.727 31.366 29.762 -0.205 0.000 1.863 34 H HN 0.523 nan 8.280 nan 0.000 0.543 35 N N 0.923 119.542 118.700 -0.134 0.000 2.946 35 N HA 0.047 4.790 4.740 0.005 0.000 0.213 35 N C -1.265 174.289 175.510 0.073 0.000 1.440 35 N CA -0.232 52.786 53.050 -0.053 0.000 0.745 35 N CB 0.464 38.947 38.487 -0.006 0.000 1.471 35 N HN 0.582 nan 8.380 nan 0.000 0.569 36 K N 0.722 121.174 120.400 0.086 0.000 2.684 36 K HA 0.274 4.597 4.320 0.005 0.000 0.215 36 K C -0.020 176.696 176.600 0.194 0.000 1.073 36 K CA -0.166 56.197 56.287 0.126 0.000 1.197 36 K CB 0.940 33.491 32.500 0.085 0.000 0.955 36 K HN 0.060 nan 8.250 nan 0.000 0.473 37 V N 1.073 121.125 119.914 0.231 0.000 2.769 37 V HA 0.471 4.594 4.120 0.005 0.000 0.312 37 V C -0.583 175.772 176.094 0.435 0.000 1.058 37 V CA -0.968 61.504 62.300 0.287 0.000 0.952 37 V CB 0.952 32.944 31.823 0.282 0.000 1.019 37 V HN 0.323 nan 8.190 nan 0.000 0.445 38 Y N 0.661 121.081 120.300 0.201 0.000 2.689 38 Y HA 0.818 5.371 4.550 0.004 0.000 0.333 38 Y C -0.824 175.022 175.900 -0.091 0.000 1.190 38 Y CA -1.572 56.630 58.100 0.169 0.000 1.063 38 Y CB 1.353 39.895 38.460 0.136 0.000 1.294 38 Y HN 0.701 nan 8.280 nan 0.000 0.466 39 C N 2.612 121.901 119.300 -0.017 0.000 2.482 39 C HA 0.731 5.193 4.460 0.005 0.000 0.317 39 C C 0.067 175.112 174.990 0.091 0.000 1.197 39 C CA 0.153 59.006 59.018 -0.275 0.000 1.432 39 C CB 0.390 27.821 27.740 -0.516 0.000 2.062 39 C HN 1.093 nan 8.230 nan 0.000 0.471 40 T N 3.211 117.826 114.554 0.102 0.000 2.930 40 T HA 0.575 4.928 4.350 0.005 0.000 0.306 40 T C 0.235 174.995 174.700 0.101 0.000 1.045 40 T CA 0.261 62.471 62.100 0.184 0.000 1.134 40 T CB 0.957 69.947 68.868 0.203 0.000 0.961 40 T HN 1.095 nan 8.240 nan 0.000 0.545 41 T N -1.149 113.465 114.554 0.100 0.000 2.778 41 T HA 0.457 4.810 4.350 0.005 0.000 0.293 41 T C 1.282 176.015 174.700 0.055 0.000 1.144 41 T CA -0.540 61.605 62.100 0.074 0.000 1.010 41 T CB 1.074 69.991 68.868 0.081 0.000 1.325 41 T HN 0.355 nan 8.240 nan 0.000 0.515 42 S N 0.081 115.808 115.700 0.045 0.000 2.420 42 S HA -0.117 4.356 4.470 0.005 0.000 0.237 42 S C 1.781 176.387 174.600 0.010 0.000 1.023 42 S CA 1.385 59.600 58.200 0.026 0.000 0.991 42 S CB -0.532 62.685 63.200 0.028 0.000 0.792 42 S HN 0.685 nan 8.310 nan 0.000 0.488 43 K N 1.327 121.739 120.400 0.019 0.000 2.211 43 K HA -0.072 4.251 4.320 0.005 0.000 0.204 43 K C 1.973 178.568 176.600 -0.009 0.000 1.047 43 K CA 1.526 57.817 56.287 0.007 0.000 0.935 43 K CB -0.196 32.315 32.500 0.019 0.000 0.728 43 K HN 0.508 nan 8.250 nan 0.000 0.452 44 S N -0.699 115.000 115.700 -0.002 0.000 2.557 44 S HA 0.275 4.748 4.470 0.005 0.000 0.223 44 S C 1.788 176.365 174.600 -0.038 0.000 0.969 44 S CA 0.093 58.283 58.200 -0.017 0.000 0.927 44 S CB 0.670 63.872 63.200 0.004 0.000 0.806 44 S HN 0.223 nan 8.310 nan 0.000 0.489 45 A N 2.416 125.208 122.820 -0.047 0.000 1.908 45 A HA -0.058 4.265 4.320 0.005 0.000 0.218 45 A C 2.371 179.858 177.584 -0.162 0.000 1.181 45 A CA 2.055 54.042 52.037 -0.083 0.000 0.627 45 A CB -1.241 17.712 19.000 -0.077 0.000 0.818 45 A HN 0.559 nan 8.150 nan 0.000 0.445 46 S N -0.337 115.263 115.700 -0.167 0.000 2.383 46 S HA -0.050 4.423 4.470 0.005 0.000 0.227 46 S C 1.781 176.270 174.600 -0.185 0.000 1.026 46 S CA 1.299 59.362 58.200 -0.228 0.000 0.981 46 S CB -0.396 62.698 63.200 -0.176 0.000 0.818 46 S HN 0.516 nan 8.310 nan 0.000 0.472 47 L N 0.840 121.995 121.223 -0.114 0.000 2.056 47 L HA -0.075 4.268 4.340 0.005 0.000 0.207 47 L C 2.686 179.517 176.870 -0.065 0.000 1.078 47 L CA 1.137 55.931 54.840 -0.077 0.000 0.749 47 L CB -0.369 41.659 42.059 -0.052 0.000 0.901 47 L HN 0.190 nan 8.230 nan 0.000 0.433 48 R N 0.879 121.339 120.500 -0.067 0.000 2.073 48 R HA -0.109 4.233 4.340 0.005 0.000 0.234 48 R C 2.212 178.482 176.300 -0.050 0.000 1.134 48 R CA 1.729 57.809 56.100 -0.033 0.000 0.952 48 R CB -0.785 29.503 30.300 -0.020 0.000 0.850 48 R HN 0.273 nan 8.270 nan 0.000 0.433 49 A N 1.083 123.793 122.820 -0.184 0.000 1.917 49 A HA -0.253 4.070 4.320 0.005 0.000 0.219 49 A C 2.175 179.697 177.584 -0.103 0.000 1.182 49 A CA 2.021 53.874 52.037 -0.308 0.000 0.633 49 A CB -0.682 17.779 19.000 -0.897 0.000 0.819 49 A HN 0.491 nan 8.150 nan 0.000 0.448 50 K N -0.144 120.195 120.400 -0.101 0.000 2.057 50 K HA -0.176 4.146 4.320 0.005 0.000 0.207 50 K C 2.007 178.678 176.600 0.118 0.000 1.049 50 K CA 1.725 58.017 56.287 0.009 0.000 0.931 50 K CB -0.204 32.282 32.500 -0.023 0.000 0.714 50 K HN 0.466 nan 8.250 nan 0.000 0.440 51 K N 0.385 120.845 120.400 0.099 0.000 2.057 51 K HA -0.103 4.220 4.320 0.005 0.000 0.207 51 K C 1.838 178.625 176.600 0.312 0.000 1.049 51 K CA 1.645 58.021 56.287 0.148 0.000 0.931 51 K CB -0.041 32.514 32.500 0.092 0.000 0.714 51 K HN 0.229 nan 8.250 nan 0.000 0.440 52 V N -1.456 118.658 119.914 0.334 0.000 3.646 52 V HA 0.073 4.196 4.120 0.005 0.000 0.277 52 V C 0.230 176.599 176.094 0.459 0.000 1.274 52 V CA 0.137 62.732 62.300 0.492 0.000 1.164 52 V CB -0.059 32.002 31.823 0.397 0.000 0.926 52 V HN -0.038 nan 8.190 nan 0.000 0.442 53 T N 4.345 119.176 114.554 0.461 0.000 2.801 53 T HA 0.725 5.078 4.350 0.005 0.000 0.306 53 T C -0.753 174.146 174.700 0.331 0.000 1.020 53 T CA -0.063 62.258 62.100 0.368 0.000 0.948 53 T CB 0.134 69.315 68.868 0.522 0.000 0.962 53 T HN 0.621 nan 8.240 nan 0.000 0.465 54 F N -0.015 120.031 119.950 0.160 0.000 2.741 54 F HA 0.641 5.171 4.527 0.005 0.000 0.313 54 F C -0.971 174.859 175.800 0.050 0.000 1.153 54 F CA -1.809 56.246 58.000 0.092 0.000 0.931 54 F CB 0.799 39.843 39.000 0.074 0.000 1.335 54 F HN 0.282 nan 8.300 nan 0.000 0.460 55 D N 0.574 121.121 120.400 0.245 0.000 2.304 55 D HA 0.471 5.114 4.640 0.005 0.000 0.250 55 D C -0.882 175.538 176.300 0.199 0.000 1.107 55 D CA -0.132 53.941 54.000 0.122 0.000 0.885 55 D CB 0.857 41.713 40.800 0.093 0.000 1.192 55 D HN 0.562 nan 8.370 nan 0.000 0.436 56 R N 2.558 123.106 120.500 0.080 0.000 2.255 56 R HA 0.397 4.740 4.340 0.005 0.000 0.326 56 R C -0.650 175.678 176.300 0.047 0.000 0.986 56 R CA -0.828 55.331 56.100 0.098 0.000 0.847 56 R CB 1.187 31.499 30.300 0.021 0.000 1.111 56 R HN 0.506 nan 8.270 nan 0.000 0.452 57 M N 2.168 121.800 119.600 0.053 0.000 2.061 57 M HA 0.346 4.829 4.480 0.005 0.000 0.346 57 M C -1.118 175.189 176.300 0.010 0.000 1.112 57 M CA -0.091 55.222 55.300 0.022 0.000 1.021 57 M CB 1.342 33.955 32.600 0.021 0.000 1.530 57 M HN 0.512 nan 8.290 nan 0.000 0.437 58 Q N 3.611 123.407 119.800 -0.005 0.000 2.340 58 Q HA 0.778 5.121 4.340 0.005 0.000 0.268 58 Q C -2.073 173.913 176.000 -0.022 0.000 1.031 58 Q CA -0.759 55.036 55.803 -0.013 0.000 0.804 58 Q CB 2.235 30.953 28.738 -0.034 0.000 1.286 58 Q HN 0.794 nan 8.270 nan 0.000 0.448 59 V N 6.284 126.194 119.914 -0.006 0.000 2.567 59 V HA 0.453 4.576 4.120 0.005 0.000 0.298 59 V C -1.185 174.933 176.094 0.039 0.000 1.047 59 V CA -0.505 61.791 62.300 -0.006 0.000 0.880 59 V CB 1.473 33.294 31.823 -0.003 0.000 1.009 59 V HN 0.851 nan 8.190 nan 0.000 0.429 60 L N 5.243 126.448 121.223 -0.029 0.000 2.448 60 L HA 0.774 5.117 4.340 0.005 0.000 0.258 60 L C -0.223 176.702 176.870 0.092 0.000 1.104 60 L CA -0.512 54.302 54.840 -0.043 0.000 0.800 60 L CB 1.449 43.297 42.059 -0.352 0.000 1.241 60 L HN 0.869 nan 8.230 nan 0.000 0.472 61 D N -1.291 119.216 120.400 0.178 0.000 2.759 61 D HA 0.324 4.967 4.640 0.005 0.000 0.321 61 D C 0.184 176.564 176.300 0.135 0.000 1.267 61 D CA -0.199 53.901 54.000 0.166 0.000 0.933 61 D CB 0.999 41.948 40.800 0.248 0.000 1.431 61 D HN 0.407 nan 8.370 nan 0.000 0.504 62 A N -0.944 121.881 122.820 0.009 0.000 1.972 62 A HA -0.107 4.216 4.320 0.005 0.000 0.219 62 A C 1.855 179.386 177.584 -0.088 0.000 1.169 62 A CA 1.247 53.227 52.037 -0.094 0.000 0.635 62 A CB -1.282 17.578 19.000 -0.234 0.000 0.810 62 A HN 0.563 nan 8.150 nan 0.000 0.446 63 Y N -2.291 118.074 120.300 0.107 0.000 2.200 63 Y HA -0.233 4.320 4.550 0.005 0.000 0.290 63 Y C 2.370 178.301 175.900 0.051 0.000 1.137 63 Y CA 1.803 59.957 58.100 0.090 0.000 1.163 63 Y CB -0.642 37.901 38.460 0.139 0.000 0.988 63 Y HN 0.487 nan 8.280 nan 0.000 0.518 64 Y N 1.375 121.724 120.300 0.082 0.000 2.114 64 Y HA -0.261 4.292 4.550 0.004 0.000 0.284 64 Y C 1.976 177.819 175.900 -0.095 0.000 1.143 64 Y CA 1.784 59.793 58.100 -0.153 0.000 1.135 64 Y CB -0.552 37.676 38.460 -0.387 0.000 0.980 64 Y HN 0.072 nan 8.280 nan 0.000 0.499 65 D N -0.539 119.955 120.400 0.156 0.000 2.116 65 D HA -0.242 4.401 4.640 0.005 0.000 0.193 65 D C 2.434 178.702 176.300 -0.053 0.000 0.998 65 D CA 1.742 55.779 54.000 0.062 0.000 0.836 65 D CB -0.734 40.105 40.800 0.066 0.000 0.951 65 D HN 0.376 nan 8.370 nan 0.000 0.449 66 S N -0.326 115.349 115.700 -0.042 0.000 2.356 66 S HA -0.133 4.340 4.470 0.005 0.000 0.223 66 S C 2.161 176.715 174.600 -0.077 0.000 1.032 66 S CA 1.168 59.342 58.200 -0.044 0.000 1.005 66 S CB -0.329 62.861 63.200 -0.016 0.000 0.867 66 S HN 0.070 nan 8.310 nan 0.000 0.449 67 V N 2.029 121.870 119.914 -0.122 0.000 2.343 67 V HA -0.119 4.004 4.120 0.005 0.000 0.247 67 V C 2.446 178.421 176.094 -0.198 0.000 1.051 67 V CA 1.790 63.993 62.300 -0.160 0.000 1.036 67 V CB -0.759 30.929 31.823 -0.225 0.000 0.654 67 V HN 0.513 nan 8.190 nan 0.000 0.451 68 L N 0.497 121.527 121.223 -0.323 0.000 2.083 68 L HA -0.176 4.167 4.340 0.005 0.000 0.209 68 L C 2.395 179.189 176.870 -0.126 0.000 1.083 68 L CA 2.185 56.858 54.840 -0.279 0.000 0.752 68 L CB -0.799 41.039 42.059 -0.368 0.000 0.899 68 L HN 0.300 nan 8.230 nan 0.000 0.433 69 K N -0.787 119.555 120.400 -0.095 0.000 2.057 69 K HA -0.195 4.127 4.320 0.005 0.000 0.207 69 K C 1.703 178.284 176.600 -0.033 0.000 1.049 69 K CA 1.782 58.040 56.287 -0.048 0.000 0.931 69 K CB -0.147 32.331 32.500 -0.035 0.000 0.714 69 K HN 0.336 nan 8.250 nan 0.000 0.440 70 D N 0.849 121.230 120.400 -0.032 0.000 2.117 70 D HA -0.154 4.488 4.640 0.005 0.000 0.197 70 D C 1.915 178.219 176.300 0.006 0.000 0.987 70 D CA 1.149 55.145 54.000 -0.007 0.000 0.829 70 D CB -0.128 40.674 40.800 0.003 0.000 0.961 70 D HN 0.297 nan 8.370 nan 0.000 0.460 71 I N 0.628 121.198 120.570 0.000 0.000 2.226 71 I HA -0.235 3.938 4.170 0.005 0.000 0.245 71 I C 2.167 178.287 176.117 0.005 0.000 1.100 71 I CA 1.077 62.389 61.300 0.021 0.000 1.374 71 I CB -0.069 37.947 38.000 0.026 0.000 1.057 71 I HN -0.046 nan 8.210 nan 0.000 0.413 72 K N 0.462 120.855 120.400 -0.011 0.000 2.148 72 K HA -0.123 4.200 4.320 0.005 0.000 0.204 72 K C 2.131 178.732 176.600 0.001 0.000 1.050 72 K CA 0.980 57.264 56.287 -0.005 0.000 0.942 72 K CB -0.060 32.432 32.500 -0.013 0.000 0.724 72 K HN 0.335 nan 8.250 nan 0.000 0.446 73 L N 0.546 121.769 121.223 -0.000 0.000 2.056 73 L HA -0.151 4.191 4.340 0.005 0.000 0.207 73 L C 2.345 179.218 176.870 0.005 0.000 1.078 73 L CA 1.197 56.039 54.840 0.003 0.000 0.749 73 L CB -0.363 41.698 42.059 0.003 0.000 0.901 73 L HN 0.167 nan 8.230 nan 0.000 0.433 74 A N -0.269 122.555 122.820 0.007 0.000 1.933 74 A HA -0.158 4.165 4.320 0.005 0.000 0.218 74 A C 2.394 179.977 177.584 -0.002 0.000 1.175 74 A CA 1.550 53.589 52.037 0.004 0.000 0.628 74 A CB -0.694 18.310 19.000 0.007 0.000 0.814 74 A HN 0.542 nan 8.150 nan 0.000 0.444 75 A N 0.397 123.219 122.820 0.003 0.000 1.969 75 A HA -0.061 4.262 4.320 0.005 0.000 0.218 75 A C 2.371 179.961 177.584 0.011 0.000 1.169 75 A CA 2.012 54.054 52.037 0.008 0.000 0.635 75 A CB -0.919 18.096 19.000 0.026 0.000 0.810 75 A HN 1.051 nan 8.150 nan 0.000 0.445 76 S N -0.976 114.730 115.700 0.010 0.000 2.547 76 S HA -0.053 4.420 4.470 0.005 0.000 0.235 76 S C 1.391 175.994 174.600 0.005 0.000 0.980 76 S CA 1.373 59.579 58.200 0.010 0.000 0.941 76 S CB -0.153 63.052 63.200 0.008 0.000 0.763 76 S HN 0.345 nan 8.310 nan 0.000 0.532 77 K N 0.897 121.298 120.400 0.001 0.000 2.444 77 K HA 0.372 4.695 4.320 0.005 0.000 0.193 77 K C -0.225 176.371 176.600 -0.007 0.000 1.024 77 K CA -0.060 56.225 56.287 -0.003 0.000 1.077 77 K CB 0.254 32.750 32.500 -0.006 0.000 0.833 77 K HN 0.317 nan 8.250 nan 0.000 0.517 78 V N 1.299 121.209 119.914 -0.007 0.000 2.472 78 V HA 0.365 4.488 4.120 0.005 0.000 0.290 78 V C -0.163 175.928 176.094 -0.005 0.000 1.037 78 V CA -0.847 61.446 62.300 -0.013 0.000 0.908 78 V CB 1.617 33.428 31.823 -0.021 0.000 0.985 78 V HN 0.220 nan 8.190 nan 0.000 0.454 79 S N 3.296 118.991 115.700 -0.008 0.000 2.513 79 S HA 0.947 5.420 4.470 0.005 0.000 0.299 79 S C -0.596 174.001 174.600 -0.006 0.000 1.087 79 S CA -0.306 57.894 58.200 -0.001 0.000 1.012 79 S CB 2.062 65.262 63.200 0.001 0.000 1.044 79 S HN 1.377 nan 8.310 nan 0.000 0.485 80 A N 2.484 125.305 122.820 0.002 0.000 2.556 80 A HA 0.917 5.239 4.320 0.005 0.000 0.294 80 A C -0.464 177.129 177.584 0.015 0.000 1.091 80 A CA -1.257 50.779 52.037 -0.001 0.000 0.704 80 A CB 1.491 20.483 19.000 -0.013 0.000 1.300 80 A HN 1.139 nan 8.150 nan 0.000 0.406 81 R N 0.815 121.326 120.500 0.018 0.000 2.892 81 R HA 0.826 5.169 4.340 0.005 0.000 0.265 81 R C -1.289 175.032 176.300 0.035 0.000 1.025 81 R CA -0.807 55.308 56.100 0.026 0.000 0.982 81 R CB 0.921 31.230 30.300 0.016 0.000 1.185 81 R HN 0.510 nan 8.270 nan 0.000 0.484 82 L N 1.509 122.752 121.223 0.033 0.000 2.439 82 L HA 0.198 4.541 4.340 0.005 0.000 0.269 82 L C -0.132 176.723 176.870 -0.025 0.000 1.179 82 L CA -0.777 54.074 54.840 0.018 0.000 0.828 82 L CB 0.588 42.651 42.059 0.007 0.000 1.106 82 L HN 0.425 nan 8.230 nan 0.000 0.467 83 L N 1.492 122.684 121.223 -0.052 0.000 2.379 83 L HA 0.333 4.676 4.340 0.005 0.000 0.269 83 L C 0.673 177.450 176.870 -0.155 0.000 1.084 83 L CA 0.097 54.893 54.840 -0.073 0.000 0.802 83 L CB 1.642 43.664 42.059 -0.062 0.000 1.175 83 L HN 0.702 nan 8.230 nan 0.000 0.448 84 T N -0.298 114.173 114.554 -0.139 0.000 2.828 84 T HA 0.178 4.531 4.350 0.005 0.000 0.290 84 T C 1.310 175.890 174.700 -0.200 0.000 1.019 84 T CA -0.440 61.558 62.100 -0.170 0.000 1.031 84 T CB 0.425 69.220 68.868 -0.122 0.000 1.001 84 T HN 0.612 nan 8.240 nan 0.000 0.531 85 L N 0.409 121.498 121.223 -0.223 0.000 2.042 85 L HA -0.127 4.216 4.340 0.005 0.000 0.210 85 L C 2.598 179.378 176.870 -0.151 0.000 1.076 85 L CA 1.773 56.487 54.840 -0.210 0.000 0.749 85 L CB -0.471 41.468 42.059 -0.200 0.000 0.893 85 L HN 0.791 nan 8.230 nan 0.000 0.432 86 E N 0.213 120.335 120.200 -0.129 0.000 2.058 86 E HA -0.258 4.095 4.350 0.005 0.000 0.194 86 E C 2.024 178.559 176.600 -0.109 0.000 0.997 86 E CA 1.816 58.153 56.400 -0.105 0.000 0.801 86 E CB -0.203 29.444 29.700 -0.088 0.000 0.746 86 E HN 0.576 nan 8.360 nan 0.000 0.450 87 E N 0.457 120.586 120.200 -0.118 0.000 2.077 87 E HA -0.180 4.173 4.350 0.005 0.000 0.193 87 E C 2.126 178.626 176.600 -0.166 0.000 0.989 87 E CA 0.965 57.287 56.400 -0.130 0.000 0.800 87 E CB -0.218 29.411 29.700 -0.119 0.000 0.746 87 E HN 0.293 nan 8.360 nan 0.000 0.452 88 A N 0.921 123.643 122.820 -0.163 0.000 1.883 88 A HA -0.217 4.106 4.320 0.005 0.000 0.217 88 A C 2.448 179.955 177.584 -0.129 0.000 1.186 88 A CA 1.385 53.325 52.037 -0.162 0.000 0.624 88 A CB -0.934 17.984 19.000 -0.137 0.000 0.822 88 A HN 0.379 nan 8.150 nan 0.000 0.444 89 C N -1.464 117.773 119.300 -0.106 0.000 2.425 89 C HA -0.080 4.383 4.460 0.005 0.000 0.277 89 C C 2.773 177.714 174.990 -0.082 0.000 1.280 89 C CA 1.305 60.277 59.018 -0.077 0.000 1.744 89 C CB -1.142 26.553 27.740 -0.075 0.000 1.989 89 C HN 0.638 nan 8.230 nan 0.000 0.491 90 Q N 0.273 120.013 119.800 -0.101 0.000 2.291 90 Q HA 0.092 4.435 4.340 0.005 0.000 0.205 90 Q C 1.814 177.743 176.000 -0.119 0.000 0.970 90 Q CA 0.991 56.736 55.803 -0.097 0.000 0.876 90 Q CB -0.325 28.356 28.738 -0.094 0.000 0.935 90 Q HN 0.661 nan 8.270 nan 0.000 0.455 91 L N -0.455 120.670 121.223 -0.163 0.000 2.591 91 L HA 0.098 4.440 4.340 0.005 0.000 0.228 91 L C 0.182 176.970 176.870 -0.137 0.000 1.133 91 L CA 0.046 54.764 54.840 -0.204 0.000 0.880 91 L CB 0.165 41.994 42.059 -0.383 0.000 1.033 91 L HN -0.083 nan 8.230 nan 0.000 0.450 92 T N 3.111 117.608 114.554 -0.094 0.000 2.779 92 T HA 0.164 4.517 4.350 0.005 0.000 0.296 92 T C -2.186 172.482 174.700 -0.052 0.000 0.938 92 T CA -1.029 61.039 62.100 -0.053 0.000 1.119 92 T CB 0.676 69.532 68.868 -0.020 0.000 0.891 92 T HN -0.004 nan 8.240 nan 0.000 0.526 93 P HA 0.093 nan 4.420 nan 0.000 0.266 93 P C -1.801 175.485 177.300 -0.022 0.000 1.195 93 P CA -1.430 61.643 63.100 -0.045 0.000 0.768 93 P CB 0.419 32.089 31.700 -0.050 0.000 0.838 94 P HA -0.173 nan 4.420 nan 0.000 0.218 94 P C 0.419 177.630 177.300 -0.149 0.000 1.146 94 P CA 1.867 64.948 63.100 -0.031 0.000 0.820 94 P CB -0.140 31.595 31.700 0.058 0.000 0.778 95 H N -1.251 117.794 119.070 -0.041 0.000 2.510 95 H HA 0.193 4.752 4.556 0.005 0.000 0.266 95 H C 0.438 175.739 175.328 -0.044 0.000 1.146 95 H CA -0.387 55.640 56.048 -0.035 0.000 0.993 95 H CB -0.220 29.520 29.762 -0.036 0.000 1.727 95 H HN 0.095 nan 8.280 nan 0.000 0.590 96 S N 0.491 116.202 115.700 0.018 0.000 2.562 96 S HA 0.376 4.848 4.470 0.005 0.000 0.281 96 S C 0.903 175.487 174.600 -0.026 0.000 1.333 96 S CA -0.503 57.685 58.200 -0.019 0.000 1.052 96 S CB 1.046 64.231 63.200 -0.024 0.000 0.884 96 S HN 0.459 nan 8.310 nan 0.000 0.506 97 A N 3.448 126.233 122.820 -0.058 0.000 2.600 97 A HA 0.160 4.482 4.320 0.005 0.000 0.244 97 A C 1.052 178.622 177.584 -0.023 0.000 1.016 97 A CA -0.003 52.013 52.037 -0.036 0.000 0.778 97 A CB -0.500 18.467 19.000 -0.056 0.000 0.920 97 A HN 1.001 nan 8.150 nan 0.000 0.513 98 R N 2.466 122.940 120.500 -0.045 0.000 2.863 98 R HA 0.389 4.731 4.340 0.005 0.000 0.273 98 R C 0.478 176.670 176.300 -0.179 0.000 1.057 98 R CA 0.256 56.288 56.100 -0.114 0.000 1.191 98 R CB 0.220 30.449 30.300 -0.118 0.000 1.104 98 R HN 0.550 nan 8.270 nan 0.000 0.519 99 S N -0.901 114.553 115.700 -0.409 0.000 2.632 99 S HA 0.116 4.589 4.470 0.005 0.000 0.271 99 S C 0.618 174.954 174.600 -0.440 0.000 1.260 99 S CA -0.825 57.080 58.200 -0.491 0.000 1.010 99 S CB 0.870 63.415 63.200 -1.091 0.000 0.965 99 S HN 0.758 nan 8.310 nan 0.000 0.534 100 K N 1.427 121.559 120.400 -0.446 0.000 2.444 100 K HA 0.072 4.394 4.320 0.005 0.000 0.193 100 K C -0.348 175.843 176.600 -0.681 0.000 1.024 100 K CA 0.659 56.629 56.287 -0.527 0.000 1.077 100 K CB -0.210 31.937 32.500 -0.588 0.000 0.833 100 K HN 0.612 nan 8.250 nan 0.000 0.517 101 Y N 1.173 121.254 120.300 -0.366 0.000 2.746 101 Y HA 0.299 4.850 4.550 0.002 0.000 0.312 101 Y C 1.077 176.895 175.900 -0.136 0.000 1.117 101 Y CA -0.310 57.617 58.100 -0.288 0.000 1.324 101 Y CB 0.635 38.797 38.460 -0.497 0.000 1.173 101 Y HN 0.352 nan 8.280 nan 0.000 0.529 102 G N 0.495 109.248 108.800 -0.078 0.000 2.147 102 G HA2 -0.299 3.664 3.960 0.005 0.000 0.244 102 G HA3 -0.299 3.664 3.960 0.005 0.000 0.244 102 G C -0.231 174.757 174.900 0.147 0.000 1.005 102 G CA 0.419 45.541 45.100 0.036 0.000 0.713 102 G HN 0.489 nan 8.290 nan 0.000 0.515 103 F N -2.347 117.591 119.950 -0.020 0.000 2.668 103 F HA 0.825 5.352 4.527 0.000 0.000 0.309 103 F C 0.259 176.053 175.800 -0.011 0.000 1.117 103 F CA -0.854 57.138 58.000 -0.013 0.000 0.951 103 F CB 0.696 39.695 39.000 -0.003 0.000 1.323 103 F HN 0.485 nan 8.300 nan 0.000 0.451 104 G N -0.121 108.776 108.800 0.163 0.000 3.211 104 G HA2 0.570 4.533 3.960 0.005 0.000 0.262 104 G HA3 0.570 4.533 3.960 0.005 0.000 0.262 104 G C 0.269 175.252 174.900 0.139 0.000 1.352 104 G CA -0.620 44.510 45.100 0.050 0.000 1.004 104 G HN 1.158 nan 8.290 nan 0.000 0.559 105 A N -0.413 122.427 122.820 0.034 0.000 1.908 105 A HA -0.057 4.266 4.320 0.005 0.000 0.218 105 A C 2.160 179.742 177.584 -0.003 0.000 1.181 105 A CA 2.324 54.372 52.037 0.017 0.000 0.627 105 A CB -0.572 18.397 19.000 -0.051 0.000 0.818 105 A HN 0.625 nan 8.150 nan 0.000 0.445 106 K N -0.320 120.054 120.400 -0.042 0.000 2.044 106 K HA -0.259 4.064 4.320 0.005 0.000 0.210 106 K C 1.807 178.404 176.600 -0.005 0.000 1.049 106 K CA 2.054 58.313 56.287 -0.047 0.000 0.927 106 K CB -0.184 32.280 32.500 -0.059 0.000 0.713 106 K HN 0.434 nan 8.250 nan 0.000 0.443 107 E N 0.167 120.392 120.200 0.040 0.000 2.150 107 E HA -0.106 4.247 4.350 0.005 0.000 0.193 107 E C 1.900 178.498 176.600 -0.003 0.000 0.985 107 E CA 0.866 57.286 56.400 0.033 0.000 0.814 107 E CB 0.002 29.754 29.700 0.087 0.000 0.752 107 E HN 0.094 nan 8.360 nan 0.000 0.466 108 V N 0.770 120.711 119.914 0.046 0.000 2.307 108 V HA -0.249 3.874 4.120 0.005 0.000 0.245 108 V C 2.052 178.130 176.094 -0.027 0.000 1.045 108 V CA 1.899 64.203 62.300 0.006 0.000 1.024 108 V CB -0.334 31.543 31.823 0.089 0.000 0.651 108 V HN 0.185 nan 8.190 nan 0.000 0.449 109 R N 0.782 121.269 120.500 -0.021 0.000 2.148 109 R HA -0.078 4.265 4.340 0.005 0.000 0.227 109 R C 2.242 178.517 176.300 -0.042 0.000 1.103 109 R CA 1.461 57.538 56.100 -0.038 0.000 0.983 109 R CB -0.356 29.920 30.300 -0.039 0.000 0.874 109 R HN 0.662 nan 8.270 nan 0.000 0.451 110 S N 0.376 116.053 115.700 -0.038 0.000 2.575 110 S HA 0.125 4.597 4.470 0.005 0.000 0.215 110 S C 0.766 175.337 174.600 -0.048 0.000 0.966 110 S CA -0.275 57.902 58.200 -0.038 0.000 0.911 110 S CB -0.156 63.026 63.200 -0.030 0.000 0.780 110 S HN 0.313 nan 8.310 nan 0.000 0.514 111 L N 1.792 122.979 121.223 -0.060 0.000 3.634 111 L HA -0.178 4.164 4.340 0.005 0.000 0.423 111 L C 0.596 177.417 176.870 -0.081 0.000 1.253 111 L CA 0.212 55.005 54.840 -0.077 0.000 0.885 111 L CB -3.035 38.982 42.059 -0.069 0.000 1.789 111 L HN 0.637 nan 8.230 nan 0.000 0.904 112 S N -0.709 114.941 115.700 -0.084 0.000 2.573 112 S HA 0.369 4.842 4.470 0.005 0.000 0.277 112 S C 1.602 176.140 174.600 -0.102 0.000 1.346 112 S CA 0.004 58.158 58.200 -0.077 0.000 1.034 112 S CB 1.693 64.857 63.200 -0.060 0.000 0.879 112 S HN 0.399 nan 8.310 nan 0.000 0.528 113 G N 1.737 110.493 108.800 -0.075 0.000 2.440 113 G HA2 -0.272 3.691 3.960 0.005 0.000 0.218 113 G HA3 -0.272 3.691 3.960 0.005 0.000 0.218 113 G C 1.444 176.286 174.900 -0.096 0.000 1.154 113 G CA 0.982 46.038 45.100 -0.073 0.000 0.767 113 G HN 0.840 nan 8.290 nan 0.000 0.552 114 R N 0.686 121.130 120.500 -0.094 0.000 2.083 114 R HA 0.037 4.380 4.340 0.005 0.000 0.237 114 R C 2.852 178.978 176.300 -0.291 0.000 1.137 114 R CA 1.871 57.910 56.100 -0.101 0.000 0.951 114 R CB -0.578 29.710 30.300 -0.019 0.000 0.851 114 R HN 0.265 nan 8.270 nan 0.000 0.434 115 A N -0.017 122.492 122.820 -0.518 0.000 1.858 115 A HA -0.110 4.213 4.320 0.005 0.000 0.216 115 A C 2.338 179.615 177.584 -0.511 0.000 1.190 115 A CA 1.759 53.180 52.037 -1.027 0.000 0.617 115 A CB -0.812 17.705 19.000 -0.805 0.000 0.827 115 A HN 0.227 nan 8.150 nan 0.000 0.443 116 V N 1.200 120.944 119.914 -0.284 0.000 2.287 116 V HA -0.291 3.831 4.120 0.005 0.000 0.248 116 V C 2.327 178.342 176.094 -0.131 0.000 1.053 116 V CA 2.223 64.418 62.300 -0.174 0.000 1.027 116 V CB -0.966 30.781 31.823 -0.127 0.000 0.646 116 V HN 0.573 nan 8.190 nan 0.000 0.447 117 N N -0.553 118.082 118.700 -0.109 0.000 2.166 117 N HA -0.197 4.545 4.740 0.005 0.000 0.186 117 N C 1.835 177.316 175.510 -0.048 0.000 1.019 117 N CA 1.828 54.840 53.050 -0.063 0.000 0.856 117 N CB -0.443 38.022 38.487 -0.037 0.000 0.993 117 N HN 0.702 nan 8.380 nan 0.000 0.426 118 H N 1.144 120.128 119.070 -0.143 0.000 2.326 118 H HA 0.125 4.685 4.556 0.008 0.000 0.301 118 H C 2.131 177.424 175.328 -0.060 0.000 1.081 118 H CA 1.322 57.312 56.048 -0.097 0.000 1.334 118 H CB -0.291 29.449 29.762 -0.037 0.000 1.385 118 H HN 0.090 nan 8.280 nan 0.000 0.504 119 I N 0.413 120.910 120.570 -0.123 0.000 2.208 119 I HA -0.280 3.893 4.170 0.005 0.000 0.245 119 I C 2.317 178.393 176.117 -0.068 0.000 1.097 119 I CA 1.491 62.738 61.300 -0.088 0.000 1.363 119 I CB -0.274 37.701 38.000 -0.040 0.000 1.051 119 I HN 0.287 nan 8.210 nan 0.000 0.413 120 K N 0.648 121.007 120.400 -0.068 0.000 2.097 120 K HA -0.159 4.163 4.320 0.005 0.000 0.206 120 K C 2.322 178.928 176.600 0.009 0.000 1.049 120 K CA 1.887 58.168 56.287 -0.010 0.000 0.933 120 K CB -0.212 32.270 32.500 -0.031 0.000 0.717 120 K HN 0.422 nan 8.250 nan 0.000 0.442 121 S N 0.497 116.145 115.700 -0.087 0.000 2.406 121 S HA -0.078 4.395 4.470 0.005 0.000 0.228 121 S C 2.140 176.663 174.600 -0.128 0.000 1.020 121 S CA 0.885 59.022 58.200 -0.104 0.000 0.965 121 S CB -0.474 62.640 63.200 -0.143 0.000 0.798 121 S HN 0.004 nan 8.310 nan 0.000 0.488 122 V N 0.881 120.673 119.914 -0.204 0.000 2.358 122 V HA -0.115 4.008 4.120 0.005 0.000 0.246 122 V C 2.226 178.316 176.094 -0.007 0.000 1.047 122 V CA 1.749 63.958 62.300 -0.151 0.000 1.035 122 V CB -0.987 30.732 31.823 -0.173 0.000 0.658 122 V HN 0.717 nan 8.190 nan 0.000 0.452 123 W N 1.407 122.638 121.300 -0.115 0.000 2.355 123 W HA -0.216 4.446 4.660 0.003 0.000 0.309 123 W C 2.507 178.990 176.519 -0.060 0.000 1.206 123 W CA 2.198 59.501 57.345 -0.070 0.000 1.284 123 W CB -0.118 29.307 29.460 -0.058 0.000 1.145 123 W HN 0.240 nan 8.180 nan 0.000 0.502 124 K N 0.682 121.113 120.400 0.050 0.000 2.103 124 K HA -0.278 4.044 4.320 0.005 0.000 0.207 124 K C 1.726 178.250 176.600 -0.126 0.000 1.048 124 K CA 2.291 58.552 56.287 -0.043 0.000 0.930 124 K CB -0.608 31.899 32.500 0.012 0.000 0.716 124 K HN 0.016 nan 8.250 nan 0.000 0.444 125 D N 0.268 120.600 120.400 -0.113 0.000 2.144 125 D HA -0.149 4.494 4.640 0.005 0.000 0.199 125 D C 1.922 178.126 176.300 -0.160 0.000 0.984 125 D CA 0.999 54.930 54.000 -0.115 0.000 0.834 125 D CB 0.051 40.791 40.800 -0.099 0.000 0.955 125 D HN 0.242 nan 8.370 nan 0.000 0.465 126 L N -0.146 120.935 121.223 -0.237 0.000 2.093 126 L HA -0.103 4.239 4.340 0.005 0.000 0.208 126 L C 2.335 179.014 176.870 -0.319 0.000 1.085 126 L CA 0.608 55.269 54.840 -0.299 0.000 0.755 126 L CB -0.261 41.540 42.059 -0.430 0.000 0.904 126 L HN 0.222 nan 8.230 nan 0.000 0.435 127 L N -0.960 120.038 121.223 -0.375 0.000 2.240 127 L HA -0.109 4.233 4.340 0.005 0.000 0.211 127 L C 2.158 178.937 176.870 -0.151 0.000 1.106 127 L CA 0.890 55.561 54.840 -0.282 0.000 0.793 127 L CB -0.283 41.605 42.059 -0.286 0.000 0.927 127 L HN 0.296 nan 8.230 nan 0.000 0.446 128 E N -0.986 119.136 120.200 -0.129 0.000 2.276 128 E HA -0.033 4.319 4.350 0.005 0.000 0.193 128 E C 0.178 176.740 176.600 -0.064 0.000 0.983 128 E CA 0.188 56.541 56.400 -0.079 0.000 0.861 128 E CB 0.413 30.075 29.700 -0.064 0.000 0.817 128 E HN 0.150 nan 8.360 nan 0.000 0.485 129 D N 0.264 120.617 120.400 -0.079 0.000 2.549 129 D HA 0.080 4.723 4.640 0.005 0.000 0.251 129 D C -0.202 176.055 176.300 -0.070 0.000 1.153 129 D CA -0.406 53.558 54.000 -0.061 0.000 0.861 129 D CB 1.448 42.215 40.800 -0.056 0.000 1.207 129 D HN -0.068 nan 8.370 nan 0.000 0.543 130 S N 2.206 117.879 115.700 -0.045 0.000 2.575 130 S HA 0.164 4.637 4.470 0.005 0.000 0.237 130 S C 0.821 175.379 174.600 -0.070 0.000 0.975 130 S CA -0.196 57.971 58.200 -0.054 0.000 0.960 130 S CB 0.455 63.679 63.200 0.041 0.000 0.822 130 S HN 0.501 nan 8.310 nan 0.000 0.472 131 Q N 0.582 120.352 119.800 -0.050 0.000 2.527 131 Q HA 0.171 4.514 4.340 0.005 0.000 0.252 131 Q C -0.375 175.608 176.000 -0.028 0.000 0.827 131 Q CA 0.293 56.074 55.803 -0.038 0.000 0.979 131 Q CB 0.296 29.025 28.738 -0.015 0.000 1.248 131 Q HN 0.411 nan 8.270 nan 0.000 0.578 132 T N 5.265 119.805 114.554 -0.023 0.000 2.765 132 T HA 0.077 4.429 4.350 0.005 0.000 0.284 132 T C -2.460 172.238 174.700 -0.003 0.000 0.946 132 T CA -0.671 61.426 62.100 -0.004 0.000 1.185 132 T CB 0.259 69.126 68.868 -0.002 0.000 0.887 132 T HN 0.065 nan 8.240 nan 0.000 0.532 133 P HA 0.107 nan 4.420 nan 0.000 0.264 133 P C -0.241 177.072 177.300 0.022 0.000 1.183 133 P CA -0.007 63.107 63.100 0.024 0.000 0.763 133 P CB 0.511 32.264 31.700 0.088 0.000 0.807 134 I N 5.593 126.159 120.570 -0.007 0.000 2.342 134 I HA 0.212 4.384 4.170 0.005 0.000 0.291 134 I C -1.556 174.583 176.117 0.036 0.000 1.010 134 I CA -2.500 58.805 61.300 0.008 0.000 1.308 134 I CB 1.308 39.296 38.000 -0.020 0.000 1.400 134 I HN 0.195 nan 8.210 nan 0.000 0.488 135 P HA 0.120 nan 4.420 nan 0.000 0.271 135 P C -0.668 176.682 177.300 0.084 0.000 1.218 135 P CA -0.095 63.095 63.100 0.149 0.000 0.780 135 P CB 0.899 32.644 31.700 0.076 0.000 0.901 136 T N -1.369 113.255 114.554 0.117 0.000 2.916 136 T HA 0.523 4.876 4.350 0.005 0.000 0.292 136 T C -0.279 174.410 174.700 -0.017 0.000 1.055 136 T CA -0.658 61.434 62.100 -0.012 0.000 1.009 136 T CB 1.074 69.923 68.868 -0.031 0.000 1.118 136 T HN 0.242 nan 8.240 nan 0.000 0.497 137 T N 2.024 116.401 114.554 -0.293 0.000 2.824 137 T HA 0.608 4.961 4.350 0.005 0.000 0.280 137 T C -0.500 174.055 174.700 -0.242 0.000 0.995 137 T CA -0.621 61.304 62.100 -0.290 0.000 1.009 137 T CB 0.799 69.337 68.868 -0.551 0.000 0.955 137 T HN 0.723 nan 8.240 nan 0.000 0.452 138 I N 3.960 124.510 120.570 -0.034 0.000 2.404 138 I HA 0.566 4.739 4.170 0.005 0.000 0.293 138 I C -1.086 175.089 176.117 0.098 0.000 0.992 138 I CA -0.835 60.499 61.300 0.057 0.000 1.149 138 I CB 0.813 38.874 38.000 0.102 0.000 1.315 138 I HN 0.421 nan 8.210 nan 0.000 0.446 139 M N 6.096 125.785 119.600 0.148 0.000 2.593 139 M HA 0.524 5.007 4.480 0.005 0.000 0.290 139 M C -0.715 175.653 176.300 0.115 0.000 1.244 139 M CA -0.616 54.770 55.300 0.143 0.000 0.857 139 M CB 1.858 34.582 32.600 0.208 0.000 1.738 139 M HN 0.596 nan 8.290 nan 0.000 0.461 140 A N 1.797 124.668 122.820 0.084 0.000 2.290 140 A HA 0.539 4.862 4.320 0.005 0.000 0.310 140 A C -0.170 177.458 177.584 0.072 0.000 1.202 140 A CA -0.522 51.556 52.037 0.067 0.000 0.837 140 A CB 0.472 19.499 19.000 0.045 0.000 1.139 140 A HN 0.760 nan 8.150 nan 0.000 0.509 141 K N 1.944 122.389 120.400 0.074 0.000 2.270 141 K HA 0.137 4.460 4.320 0.005 0.000 0.276 141 K C -0.616 176.010 176.600 0.044 0.000 1.023 141 K CA -0.281 56.041 56.287 0.059 0.000 0.955 141 K CB 0.442 32.981 32.500 0.064 0.000 0.975 141 K HN 0.687 nan 8.250 nan 0.000 0.471 142 N N 3.901 122.607 118.700 0.010 0.000 2.589 142 N HA 0.126 4.869 4.740 0.005 0.000 0.232 142 N C -1.005 174.434 175.510 -0.118 0.000 1.015 142 N CA -0.080 52.952 53.050 -0.029 0.000 0.931 142 N CB 1.067 39.542 38.487 -0.021 0.000 1.150 142 N HN 0.488 nan 8.380 nan 0.000 0.512 143 E N 0.491 120.608 120.200 -0.139 0.000 2.238 143 E HA 0.423 4.776 4.350 0.005 0.000 0.267 143 E C -0.588 175.641 176.600 -0.619 0.000 0.887 143 E CA -0.904 55.289 56.400 -0.344 0.000 0.769 143 E CB 2.588 32.145 29.700 -0.237 0.000 1.187 143 E HN 0.062 nan 8.360 nan 0.000 0.416 144 V N 3.610 122.986 119.914 -0.897 0.000 2.465 144 V HA 0.430 4.553 4.120 0.005 0.000 0.279 144 V C -0.659 174.728 176.094 -1.178 0.000 1.045 144 V CA -0.050 61.662 62.300 -0.979 0.000 0.938 144 V CB 0.063 31.331 31.823 -0.926 0.000 0.986 144 V HN 0.525 nan 8.190 nan 0.000 0.467 145 F N 2.261 121.795 119.950 -0.695 0.000 2.706 145 F HA 0.605 5.134 4.527 0.004 0.000 0.328 145 F C 0.009 175.546 175.800 -0.438 0.000 1.123 145 F CA -0.715 56.958 58.000 -0.545 0.000 0.978 145 F CB 1.395 40.059 39.000 -0.559 0.000 1.404 145 F HN 0.493 nan 8.300 nan 0.000 0.497 146 C N 2.680 122.026 119.300 0.077 0.000 2.355 146 C HA 0.776 5.238 4.460 0.005 0.000 0.332 146 C C -0.130 175.041 174.990 0.302 0.000 1.255 146 C CA -0.766 58.340 59.018 0.147 0.000 1.792 146 C CB -0.043 27.742 27.740 0.075 0.000 2.300 146 C HN 0.688 nan 8.230 nan 0.000 0.515 147 V N 3.960 124.090 119.914 0.360 0.000 2.673 147 V HA 0.282 4.405 4.120 0.005 0.000 0.303 147 V C 0.151 176.324 176.094 0.131 0.000 1.046 147 V CA 0.587 63.045 62.300 0.264 0.000 1.126 147 V CB 0.807 32.713 31.823 0.138 0.000 0.934 147 V HN 0.904 nan 8.190 nan 0.000 0.487 148 D N 5.087 125.538 120.400 0.084 0.000 2.400 148 D HA 0.389 5.032 4.640 0.005 0.000 0.272 148 D C -1.943 174.362 176.300 0.008 0.000 1.220 148 D CA -1.607 52.414 54.000 0.035 0.000 0.897 148 D CB 2.118 42.933 40.800 0.026 0.000 1.134 148 D HN 0.349 nan 8.370 nan 0.000 0.507 149 P HA -0.211 nan 4.420 nan 0.000 0.216 149 P C 1.633 178.926 177.300 -0.011 0.000 1.167 149 P CA 2.213 65.308 63.100 -0.007 0.000 0.914 149 P CB 0.059 31.756 31.700 -0.004 0.000 0.793 150 T N -2.498 112.050 114.554 -0.010 0.000 2.699 150 T HA -0.169 4.183 4.350 0.005 0.000 0.268 150 T C 1.427 176.118 174.700 -0.014 0.000 1.036 150 T CA 1.265 63.358 62.100 -0.011 0.000 1.147 150 T CB -0.802 68.059 68.868 -0.011 0.000 0.862 150 T HN -0.013 nan 8.240 nan 0.000 0.446 151 K N 2.212 122.603 120.400 -0.015 0.000 2.504 151 K HA 0.415 4.738 4.320 0.005 0.000 0.199 151 K C 1.310 177.895 176.600 -0.026 0.000 1.028 151 K CA 0.554 56.829 56.287 -0.021 0.000 1.164 151 K CB -0.385 32.102 32.500 -0.022 0.000 0.877 151 K HN 0.749 nan 8.250 nan 0.000 0.508 152 G N -0.139 108.646 108.800 -0.026 0.000 2.610 152 G HA2 -0.152 3.811 3.960 0.005 0.000 0.304 152 G HA3 -0.152 3.811 3.960 0.005 0.000 0.304 152 G C 0.171 175.045 174.900 -0.042 0.000 1.309 152 G CA -0.721 44.359 45.100 -0.033 0.000 0.906 152 G HN 0.340 nan 8.290 nan 0.000 0.521 153 G N -0.636 108.132 108.800 -0.055 0.000 2.611 153 G HA2 0.503 4.466 3.960 0.005 0.000 0.273 153 G HA3 0.503 4.466 3.960 0.005 0.000 0.273 153 G C 0.333 175.169 174.900 -0.107 0.000 1.305 153 G CA 0.073 45.124 45.100 -0.081 0.000 1.010 153 G HN 0.771 nan 8.290 nan 0.000 0.509 154 K N 0.308 120.593 120.400 -0.191 0.000 2.355 154 K HA 0.107 4.430 4.320 0.005 0.000 0.270 154 K C 0.196 176.727 176.600 -0.116 0.000 1.003 154 K CA 0.185 56.300 56.287 -0.287 0.000 0.957 154 K CB 0.759 32.840 32.500 -0.697 0.000 0.939 154 K HN 0.324 nan 8.250 nan 0.000 0.482 155 K N 1.198 121.598 120.400 0.001 0.000 2.382 155 K HA 0.128 4.451 4.320 0.005 0.000 0.275 155 K C -0.040 176.570 176.600 0.016 0.000 1.009 155 K CA -0.404 55.850 56.287 -0.055 0.000 0.970 155 K CB 0.863 33.202 32.500 -0.269 0.000 0.934 155 K HN 0.598 nan 8.250 nan 0.000 0.479 156 A N 1.822 124.636 122.820 -0.010 0.000 2.322 156 A HA 0.492 4.815 4.320 0.005 0.000 0.269 156 A C -0.081 177.530 177.584 0.044 0.000 1.094 156 A CA -0.527 51.519 52.037 0.015 0.000 0.807 156 A CB 0.535 19.531 19.000 -0.007 0.000 1.047 156 A HN 0.794 nan 8.150 nan 0.000 0.487 157 A N 2.025 124.883 122.820 0.063 0.000 2.511 157 A HA 0.378 4.700 4.320 0.005 0.000 0.242 157 A C 0.753 178.378 177.584 0.069 0.000 1.069 157 A CA -0.019 52.068 52.037 0.083 0.000 0.763 157 A CB -0.032 19.011 19.000 0.071 0.000 1.001 157 A HN 0.845 nan 8.150 nan 0.000 0.498 158 R N 0.719 121.275 120.500 0.092 0.000 2.641 158 R HA 0.391 4.734 4.340 0.005 0.000 0.269 158 R C -0.754 175.600 176.300 0.090 0.000 1.074 158 R CA -0.187 55.969 56.100 0.094 0.000 1.133 158 R CB 0.406 30.773 30.300 0.112 0.000 1.029 158 R HN 0.662 nan 8.270 nan 0.000 0.488 159 L N 3.253 124.535 121.223 0.099 0.000 2.282 159 L HA 0.426 4.769 4.340 0.005 0.000 0.288 159 L C -0.329 176.626 176.870 0.142 0.000 1.033 159 L CA -0.865 54.038 54.840 0.104 0.000 0.807 159 L CB 1.382 43.490 42.059 0.080 0.000 1.209 159 L HN 0.445 nan 8.230 nan 0.000 0.423 160 I N 4.017 124.683 120.570 0.160 0.000 2.377 160 I HA 0.462 4.634 4.170 0.005 0.000 0.293 160 I C -0.690 175.585 176.117 0.264 0.000 0.987 160 I CA -0.240 61.185 61.300 0.207 0.000 1.185 160 I CB 1.664 39.784 38.000 0.199 0.000 1.341 160 I HN 0.210 nan 8.210 nan 0.000 0.455 161 V N 9.288 129.359 119.914 0.263 0.000 2.483 161 V HA 0.546 4.669 4.120 0.005 0.000 0.297 161 V C -1.086 175.169 176.094 0.267 0.000 1.027 161 V CA -0.516 61.903 62.300 0.199 0.000 0.855 161 V CB 1.129 33.046 31.823 0.156 0.000 0.995 161 V HN 0.689 nan 8.190 nan 0.000 0.424 162 Y N 4.635 124.993 120.300 0.096 0.000 2.571 162 Y HA 0.901 5.453 4.550 0.004 0.000 0.341 162 Y C -3.158 172.797 175.900 0.091 0.000 1.076 162 Y CA -2.718 55.439 58.100 0.094 0.000 1.029 162 Y CB 1.990 40.499 38.460 0.082 0.000 1.308 162 Y HN 0.420 nan 8.280 nan 0.000 0.461 163 P HA 0.169 nan 4.420 nan 0.000 0.281 163 P C -0.974 176.440 177.300 0.190 0.000 1.281 163 P CA -0.226 62.941 63.100 0.110 0.000 0.811 163 P CB 1.609 33.383 31.700 0.123 0.000 1.154 164 D N -0.645 119.842 120.400 0.145 0.000 2.419 164 D HA -0.072 4.571 4.640 0.005 0.000 0.236 164 D C 1.365 177.788 176.300 0.205 0.000 1.165 164 D CA -0.239 53.865 54.000 0.173 0.000 0.882 164 D CB 0.288 41.213 40.800 0.208 0.000 1.201 164 D HN 0.107 nan 8.370 nan 0.000 0.443 165 L N 3.512 124.834 121.223 0.164 0.000 2.043 165 L HA -0.033 4.310 4.340 0.005 0.000 0.212 165 L C 2.052 179.079 176.870 0.261 0.000 1.075 165 L CA 2.591 57.531 54.840 0.167 0.000 0.752 165 L CB -1.102 41.004 42.059 0.078 0.000 0.891 165 L HN 0.665 nan 8.230 nan 0.000 0.432 166 G N -1.268 107.752 108.800 0.366 0.000 2.440 166 G HA2 -0.211 3.752 3.960 0.005 0.000 0.218 166 G HA3 -0.211 3.752 3.960 0.005 0.000 0.218 166 G C 1.514 176.565 174.900 0.251 0.000 1.154 166 G CA 1.092 46.460 45.100 0.446 0.000 0.767 166 G HN 0.368 nan 8.290 nan 0.000 0.552 167 V N 0.641 120.685 119.914 0.215 0.000 2.453 167 V HA -0.107 4.015 4.120 0.005 0.000 0.247 167 V C 2.892 179.086 176.094 0.167 0.000 1.048 167 V CA 1.637 64.032 62.300 0.158 0.000 1.049 167 V CB -0.402 31.498 31.823 0.128 0.000 0.672 167 V HN 0.329 nan 8.190 nan 0.000 0.457 168 R N -0.237 120.369 120.500 0.176 0.000 2.096 168 R HA -0.109 4.234 4.340 0.005 0.000 0.235 168 R C 2.236 178.619 176.300 0.138 0.000 1.127 168 R CA 1.362 57.559 56.100 0.161 0.000 0.968 168 R CB -0.615 29.774 30.300 0.149 0.000 0.861 168 R HN 0.413 nan 8.270 nan 0.000 0.440 169 V N 0.533 120.527 119.914 0.134 0.000 2.358 169 V HA -0.279 3.843 4.120 0.005 0.000 0.246 169 V C 2.488 178.638 176.094 0.094 0.000 1.047 169 V CA 1.522 63.875 62.300 0.087 0.000 1.035 169 V CB -0.437 31.435 31.823 0.081 0.000 0.658 169 V HN 0.443 nan 8.190 nan 0.000 0.452 170 C N -0.115 119.281 119.300 0.160 0.000 2.422 170 C HA -0.132 4.331 4.460 0.005 0.000 0.279 170 C C 2.642 177.816 174.990 0.306 0.000 1.305 170 C CA 0.826 60.011 59.018 0.278 0.000 1.757 170 C CB -1.020 26.942 27.740 0.369 0.000 1.962 170 C HN 0.622 nan 8.230 nan 0.000 0.499 171 E N 0.753 121.090 120.200 0.228 0.000 2.077 171 E HA -0.204 4.149 4.350 0.005 0.000 0.193 171 E C 2.171 178.898 176.600 0.213 0.000 0.989 171 E CA 1.085 57.629 56.400 0.239 0.000 0.800 171 E CB -0.116 29.731 29.700 0.245 0.000 0.746 171 E HN 0.637 nan 8.360 nan 0.000 0.452 172 K N 0.299 120.793 120.400 0.157 0.000 2.057 172 K HA -0.080 4.243 4.320 0.005 0.000 0.206 172 K C 2.209 178.868 176.600 0.098 0.000 1.050 172 K CA 1.150 57.514 56.287 0.128 0.000 0.935 172 K CB -0.103 32.404 32.500 0.011 0.000 0.715 172 K HN 0.130 nan 8.250 nan 0.000 0.439 173 M N 0.295 119.912 119.600 0.029 0.000 2.108 173 M HA -0.189 4.294 4.480 0.005 0.000 0.261 173 M C 2.397 178.725 176.300 0.047 0.000 1.066 173 M CA 1.775 57.018 55.300 -0.096 0.000 1.107 173 M CB -0.323 32.012 32.600 -0.441 0.000 1.356 173 M HN 0.226 nan 8.290 nan 0.000 0.406 174 A N -0.647 122.328 122.820 0.259 0.000 1.935 174 A HA 0.070 4.393 4.320 0.005 0.000 0.214 174 A C 1.790 179.481 177.584 0.180 0.000 1.178 174 A CA 1.015 53.253 52.037 0.334 0.000 0.640 174 A CB -0.123 19.138 19.000 0.435 0.000 0.825 174 A HN 0.490 nan 8.150 nan 0.000 0.447 175 L N -2.918 118.393 121.223 0.146 0.000 3.086 175 L HA 0.209 4.552 4.340 0.005 0.000 0.274 175 L C 1.759 178.642 176.870 0.021 0.000 1.184 175 L CA -0.005 54.859 54.840 0.040 0.000 1.002 175 L CB 0.070 42.126 42.059 -0.006 0.000 1.383 175 L HN 0.484 nan 8.230 nan 0.000 0.582 176 Y N 1.401 121.689 120.300 -0.020 0.000 2.128 176 Y HA -0.344 4.209 4.550 0.005 0.000 0.284 176 Y C 2.237 178.108 175.900 -0.047 0.000 1.154 176 Y CA 2.273 60.352 58.100 -0.034 0.000 1.149 176 Y CB 0.200 38.645 38.460 -0.025 0.000 0.976 176 Y HN 0.231 nan 8.280 nan 0.000 0.505 177 D N -0.649 119.749 120.400 -0.003 0.000 2.123 177 D HA -0.188 4.455 4.640 0.005 0.000 0.196 177 D C 2.196 178.397 176.300 -0.164 0.000 0.992 177 D CA 1.596 55.547 54.000 -0.082 0.000 0.833 177 D CB -0.260 40.546 40.800 0.010 0.000 0.954 177 D HN 0.260 nan 8.370 nan 0.000 0.455 178 V N 0.432 120.260 119.914 -0.142 0.000 2.332 178 V HA -0.272 3.850 4.120 0.005 0.000 0.248 178 V C 2.706 178.659 176.094 -0.235 0.000 1.055 178 V CA 2.264 64.458 62.300 -0.176 0.000 1.038 178 V CB -1.234 30.460 31.823 -0.216 0.000 0.651 178 V HN 0.492 nan 8.190 nan 0.000 0.450 179 T N -2.255 112.129 114.554 -0.282 0.000 2.881 179 T HA -0.235 4.118 4.350 0.005 0.000 0.270 179 T C 1.670 176.195 174.700 -0.292 0.000 1.068 179 T CA 1.212 63.144 62.100 -0.281 0.000 1.131 179 T CB -0.259 68.446 68.868 -0.273 0.000 0.871 179 T HN 0.422 nan 8.240 nan 0.000 0.479 180 Q N 0.563 120.149 119.800 -0.358 0.000 2.424 180 Q HA 0.228 4.571 4.340 0.005 0.000 0.204 180 Q C 1.696 177.580 176.000 -0.194 0.000 0.933 180 Q CA 0.765 56.395 55.803 -0.289 0.000 0.929 180 Q CB 0.279 28.808 28.738 -0.348 0.000 1.037 180 Q HN 0.681 nan 8.270 nan 0.000 0.511 181 K N -1.043 119.242 120.400 -0.192 0.000 2.424 181 K HA 0.100 4.423 4.320 0.005 0.000 0.200 181 K C 1.685 178.177 176.600 -0.180 0.000 1.279 181 K CA -0.212 55.981 56.287 -0.157 0.000 0.918 181 K CB 0.130 32.563 32.500 -0.112 0.000 1.287 181 K HN -0.087 nan 8.250 nan 0.000 0.502 182 L N 3.559 124.675 121.223 -0.178 0.000 1.990 182 L HA -0.113 4.230 4.340 0.005 0.000 0.213 182 L C -1.164 175.563 176.870 -0.238 0.000 1.072 182 L CA 2.080 56.827 54.840 -0.155 0.000 0.755 182 L CB -0.902 41.102 42.059 -0.092 0.000 0.889 182 L HN 0.020 nan 8.230 nan 0.000 0.432 183 P HA -0.249 nan 4.420 nan 0.000 0.215 183 P C 1.430 178.347 177.300 -0.638 0.000 1.157 183 P CA 1.781 64.513 63.100 -0.613 0.000 0.874 183 P CB -0.177 30.870 31.700 -1.088 0.000 0.790 184 Q N -0.543 118.879 119.800 -0.629 0.000 2.170 184 Q HA -0.088 4.255 4.340 0.005 0.000 0.203 184 Q C 2.382 178.264 176.000 -0.198 0.000 0.976 184 Q CA 1.570 57.180 55.803 -0.322 0.000 0.858 184 Q CB -0.558 28.072 28.738 -0.179 0.000 0.907 184 Q HN 0.225 nan 8.270 nan 0.000 0.433 185 A N 0.665 123.376 122.820 -0.182 0.000 1.930 185 A HA -0.116 4.206 4.320 0.005 0.000 0.217 185 A C 2.167 179.692 177.584 -0.098 0.000 1.175 185 A CA 1.621 53.591 52.037 -0.111 0.000 0.627 185 A CB -0.429 18.518 19.000 -0.089 0.000 0.815 185 A HN 0.333 nan 8.150 nan 0.000 0.443 186 V N -4.943 114.891 119.914 -0.134 0.000 3.471 186 V HA 0.229 4.352 4.120 0.005 0.000 0.258 186 V C 1.718 177.708 176.094 -0.173 0.000 1.192 186 V CA 1.395 63.635 62.300 -0.099 0.000 1.116 186 V CB -0.168 31.618 31.823 -0.061 0.000 0.792 186 V HN 0.414 nan 8.190 nan 0.000 0.459 187 M N 0.128 119.546 119.600 -0.302 0.000 2.338 187 M HA 0.534 5.017 4.480 0.005 0.000 0.276 187 M C 1.549 177.727 176.300 -0.203 0.000 1.057 187 M CA 0.792 55.799 55.300 -0.488 0.000 1.079 187 M CB 0.871 33.053 32.600 -0.697 0.000 1.547 187 M HN 0.549 nan 8.290 nan 0.000 0.549 188 G N 1.635 110.364 108.800 -0.118 0.000 2.583 188 G HA2 -0.404 3.559 3.960 0.005 0.000 0.292 188 G HA3 -0.404 3.559 3.960 0.005 0.000 0.292 188 G C 0.855 175.756 174.900 0.002 0.000 1.203 188 G CA 0.574 45.656 45.100 -0.030 0.000 0.987 188 G HN 0.509 nan 8.290 nan 0.000 0.554 189 A N -0.847 122.026 122.820 0.088 0.000 2.070 189 A HA 0.224 4.547 4.320 0.005 0.000 0.220 189 A C 2.607 180.217 177.584 0.042 0.000 1.159 189 A CA 2.700 54.841 52.037 0.174 0.000 0.656 189 A CB -0.532 18.695 19.000 0.378 0.000 0.800 189 A HN 1.307 nan 8.150 nan 0.000 0.453 190 S N -1.656 114.061 115.700 0.029 0.000 2.481 190 S HA -0.017 4.456 4.470 0.005 0.000 0.231 190 S C 0.483 175.014 174.600 -0.114 0.000 0.996 190 S CA -0.004 58.182 58.200 -0.024 0.000 0.942 190 S CB -0.329 62.911 63.200 0.066 0.000 0.768 190 S HN 0.606 nan 8.310 nan 0.000 0.520 191 Y N 3.068 123.198 120.300 -0.284 0.000 2.637 191 Y HA 0.423 4.975 4.550 0.004 0.000 0.350 191 Y C 1.264 176.935 175.900 -0.382 0.000 1.069 191 Y CA -1.371 56.543 58.100 -0.310 0.000 1.397 191 Y CB -0.067 38.231 38.460 -0.270 0.000 1.163 191 Y HN 0.050 nan 8.280 nan 0.000 0.527 192 G N 4.662 113.046 108.800 -0.694 0.000 2.422 192 G HA2 -0.258 3.705 3.960 0.005 0.000 0.218 192 G HA3 -0.258 3.705 3.960 0.005 0.000 0.218 192 G C 0.935 175.368 174.900 -0.779 0.000 1.140 192 G CA 0.170 44.860 45.100 -0.684 0.000 0.775 192 G HN 0.629 nan 8.290 nan 0.000 0.545 193 F N 1.273 120.660 119.950 -0.939 0.000 2.802 193 F HA 0.103 4.633 4.527 0.005 0.000 0.302 193 F C 2.540 178.014 175.800 -0.543 0.000 1.211 193 F CA 0.504 58.117 58.000 -0.645 0.000 1.431 193 F CB -0.121 38.542 39.000 -0.562 0.000 1.114 193 F HN 0.406 nan 8.300 nan 0.000 0.567 194 Q N -1.279 118.174 119.800 -0.579 0.000 2.282 194 Q HA 0.080 4.423 4.340 0.005 0.000 0.206 194 Q C -0.568 175.170 176.000 -0.437 0.000 0.878 194 Q CA 0.176 55.716 55.803 -0.438 0.000 0.944 194 Q CB -0.102 28.342 28.738 -0.489 0.000 1.100 194 Q HN 0.387 nan 8.270 nan 0.000 0.509 195 Y N 1.717 121.949 120.300 -0.113 0.000 2.360 195 Y HA 0.354 4.907 4.550 0.005 0.000 0.337 195 Y C 0.592 176.453 175.900 -0.065 0.000 1.039 195 Y CA -1.104 56.944 58.100 -0.087 0.000 1.109 195 Y CB 1.601 39.991 38.460 -0.117 0.000 1.201 195 Y HN 0.086 nan 8.280 nan 0.000 0.458 196 S N 2.859 118.629 115.700 0.116 0.000 2.645 196 S HA 0.245 4.718 4.470 0.005 0.000 0.266 196 S C -1.816 172.790 174.600 0.009 0.000 1.258 196 S CA -1.246 56.957 58.200 0.005 0.000 0.990 196 S CB 1.295 64.466 63.200 -0.048 0.000 0.967 196 S HN 0.505 nan 8.310 nan 0.000 0.556 197 P HA -0.186 nan 4.420 nan 0.000 0.215 197 P C 1.481 178.796 177.300 0.024 0.000 1.157 197 P CA 2.102 65.204 63.100 0.003 0.000 0.874 197 P CB -0.423 31.290 31.700 0.022 0.000 0.790 198 A N -0.219 122.595 122.820 -0.011 0.000 1.972 198 A HA -0.205 4.118 4.320 0.005 0.000 0.219 198 A C 2.366 179.952 177.584 0.002 0.000 1.169 198 A CA 1.515 53.560 52.037 0.014 0.000 0.635 198 A CB -1.241 17.750 19.000 -0.014 0.000 0.810 198 A HN 0.240 nan 8.150 nan 0.000 0.446 199 Q N -1.214 118.586 119.800 0.001 0.000 2.137 199 Q HA -0.069 4.274 4.340 0.005 0.000 0.198 199 Q C 2.343 178.231 176.000 -0.187 0.000 0.960 199 Q CA 1.173 56.966 55.803 -0.017 0.000 0.847 199 Q CB -0.105 28.717 28.738 0.140 0.000 0.915 199 Q HN 0.687 nan 8.270 nan 0.000 0.448 200 R N 0.284 120.707 120.500 -0.127 0.000 2.075 200 R HA -0.113 4.229 4.340 0.005 0.000 0.232 200 R C 2.080 178.328 176.300 -0.086 0.000 1.126 200 R CA 1.041 57.030 56.100 -0.186 0.000 0.963 200 R CB -0.049 30.237 30.300 -0.024 0.000 0.858 200 R HN 0.084 nan 8.270 nan 0.000 0.435 201 V N 1.244 121.138 119.914 -0.034 0.000 2.343 201 V HA -0.244 3.879 4.120 0.005 0.000 0.247 201 V C 2.317 178.376 176.094 -0.058 0.000 1.051 201 V CA 2.230 64.516 62.300 -0.022 0.000 1.036 201 V CB -0.554 31.288 31.823 0.032 0.000 0.654 201 V HN 0.489 nan 8.190 nan 0.000 0.451 202 E N -0.365 119.801 120.200 -0.057 0.000 2.077 202 E HA -0.265 4.088 4.350 0.005 0.000 0.193 202 E C 2.113 178.658 176.600 -0.092 0.000 0.989 202 E CA 1.567 57.925 56.400 -0.071 0.000 0.800 202 E CB -0.212 29.462 29.700 -0.044 0.000 0.746 202 E HN 0.573 nan 8.360 nan 0.000 0.452 203 F N 1.225 121.008 119.950 -0.278 0.000 2.102 203 F HA -0.165 4.365 4.527 0.005 0.000 0.298 203 F C 1.910 177.605 175.800 -0.175 0.000 1.105 203 F CA 1.435 59.261 58.000 -0.290 0.000 1.239 203 F CB -0.166 38.502 39.000 -0.553 0.000 0.991 203 F HN -0.003 nan 8.300 nan 0.000 0.474 204 L N -0.194 121.001 121.223 -0.046 0.000 2.046 204 L HA -0.232 4.110 4.340 0.005 0.000 0.208 204 L C 2.490 179.271 176.870 -0.148 0.000 1.077 204 L CA 1.128 55.912 54.840 -0.093 0.000 0.747 204 L CB -0.778 41.263 42.059 -0.029 0.000 0.896 204 L HN 0.243 nan 8.230 nan 0.000 0.432 205 L N -0.160 120.960 121.223 -0.171 0.000 2.046 205 L HA -0.235 4.108 4.340 0.005 0.000 0.208 205 L C 2.732 179.525 176.870 -0.129 0.000 1.077 205 L CA 1.368 56.096 54.840 -0.186 0.000 0.747 205 L CB -0.494 41.390 42.059 -0.291 0.000 0.896 205 L HN 0.273 nan 8.230 nan 0.000 0.432 206 K N 0.475 120.766 120.400 -0.182 0.000 2.026 206 K HA -0.189 4.134 4.320 0.005 0.000 0.208 206 K C 2.170 178.650 176.600 -0.201 0.000 1.048 206 K CA 1.387 57.566 56.287 -0.181 0.000 0.929 206 K CB -0.112 32.264 32.500 -0.205 0.000 0.713 206 K HN 0.236 nan 8.250 nan 0.000 0.439 207 A N 1.451 124.076 122.820 -0.325 0.000 1.883 207 A HA -0.219 4.104 4.320 0.005 0.000 0.217 207 A C 2.075 179.600 177.584 -0.098 0.000 1.186 207 A CA 1.425 53.283 52.037 -0.297 0.000 0.624 207 A CB -1.218 17.507 19.000 -0.459 0.000 0.822 207 A HN 0.753 nan 8.150 nan 0.000 0.444 208 W N 0.399 121.565 121.300 -0.224 0.000 2.381 208 W HA -0.124 4.539 4.660 0.005 0.000 0.301 208 W C 2.381 178.823 176.519 -0.128 0.000 1.205 208 W CA 1.771 59.023 57.345 -0.156 0.000 1.285 208 W CB -0.172 29.200 29.460 -0.147 0.000 1.133 208 W HN 0.431 nan 8.180 nan 0.000 0.521 209 A N 1.143 123.980 122.820 0.029 0.000 2.015 209 A HA -0.244 4.078 4.320 0.005 0.000 0.219 209 A C 1.727 179.250 177.584 -0.103 0.000 1.163 209 A CA 1.778 53.789 52.037 -0.044 0.000 0.646 209 A CB -0.917 18.066 19.000 -0.029 0.000 0.806 209 A HN 0.608 nan 8.150 nan 0.000 0.448 210 E N -0.220 119.910 120.200 -0.117 0.000 2.418 210 E HA -0.050 4.303 4.350 0.005 0.000 0.197 210 E C -0.018 176.503 176.600 -0.132 0.000 1.026 210 E CA 0.262 56.594 56.400 -0.113 0.000 0.862 210 E CB -0.027 29.608 29.700 -0.108 0.000 0.799 210 E HN 0.184 nan 8.360 nan 0.000 0.518 211 K N 1.334 121.620 120.400 -0.191 0.000 2.174 211 K HA 0.153 4.476 4.320 0.005 0.000 0.275 211 K C 0.421 176.906 176.600 -0.193 0.000 1.015 211 K CA -0.344 55.818 56.287 -0.209 0.000 0.933 211 K CB 1.346 33.659 32.500 -0.312 0.000 1.025 211 K HN -0.136 nan 8.250 nan 0.000 0.463 212 K N 0.626 120.940 120.400 -0.143 0.000 2.097 212 K HA -0.103 4.219 4.320 0.005 0.000 0.205 212 K C 0.056 176.577 176.600 -0.132 0.000 1.050 212 K CA 1.218 57.437 56.287 -0.113 0.000 0.938 212 K CB 0.067 32.519 32.500 -0.079 0.000 0.718 212 K HN 0.563 nan 8.250 nan 0.000 0.442 213 D N -0.270 120.032 120.400 -0.162 0.000 2.337 213 D HA 0.134 4.777 4.640 0.005 0.000 0.238 213 D C -2.891 173.264 176.300 -0.242 0.000 1.331 213 D CA -2.170 51.732 54.000 -0.163 0.000 0.967 213 D CB 1.079 41.826 40.800 -0.087 0.000 1.382 213 D HN -0.163 nan 8.370 nan 0.000 0.549 214 P HA 0.224 nan 4.420 nan 0.000 0.271 214 P C -0.571 176.386 177.300 -0.571 0.000 1.218 214 P CA -0.541 62.073 63.100 -0.810 0.000 0.780 214 P CB 1.019 31.593 31.700 -1.877 0.000 0.901 215 M N 2.447 121.798 119.600 -0.415 0.000 2.277 215 M HA 0.546 5.029 4.480 0.005 0.000 0.282 215 M C -1.377 174.884 176.300 -0.064 0.000 1.074 215 M CA -0.178 54.991 55.300 -0.218 0.000 0.954 215 M CB 2.082 34.614 32.600 -0.114 0.000 1.672 215 M HN 0.572 nan 8.290 nan 0.000 0.471 216 G N 3.878 112.739 108.800 0.103 0.000 2.630 216 G HA2 0.898 4.860 3.960 0.005 0.000 0.296 216 G HA3 0.898 4.860 3.960 0.005 0.000 0.296 216 G C -1.861 173.116 174.900 0.129 0.000 1.285 216 G CA -0.640 44.538 45.100 0.130 0.000 0.958 216 G HN 0.849 nan 8.290 nan 0.000 0.479 217 F N -0.699 119.222 119.950 -0.048 0.000 2.688 217 F HA 0.734 5.264 4.527 0.005 0.000 0.308 217 F C -0.478 175.311 175.800 -0.018 0.000 1.117 217 F CA -1.413 56.553 58.000 -0.057 0.000 0.976 217 F CB 1.334 40.280 39.000 -0.090 0.000 1.291 217 F HN 0.660 nan 8.300 nan 0.000 0.439 218 S N 1.803 117.631 115.700 0.213 0.000 2.475 218 S HA 0.636 5.109 4.470 0.005 0.000 0.298 218 S C -1.558 173.258 174.600 0.361 0.000 1.119 218 S CA -0.561 57.729 58.200 0.150 0.000 1.085 218 S CB 1.474 64.724 63.200 0.082 0.000 1.028 218 S HN 0.857 nan 8.310 nan 0.000 0.489 219 Y N 2.038 122.476 120.300 0.230 0.000 2.331 219 Y HA 0.444 4.997 4.550 0.005 0.000 0.338 219 Y C -0.599 175.427 175.900 0.211 0.000 0.992 219 Y CA -0.737 57.551 58.100 0.313 0.000 1.121 219 Y CB 1.295 40.041 38.460 0.477 0.000 1.184 219 Y HN 0.819 nan 8.280 nan 0.000 0.469 220 D N 5.054 125.292 120.400 -0.269 0.000 2.441 220 D HA 0.166 4.809 4.640 0.005 0.000 0.231 220 D C -0.903 175.245 176.300 -0.255 0.000 1.073 220 D CA -0.141 53.768 54.000 -0.151 0.000 0.850 220 D CB 1.122 41.867 40.800 -0.092 0.000 1.062 220 D HN 0.570 nan 8.370 nan 0.000 0.524 221 T N 3.328 117.896 114.554 0.024 0.000 2.851 221 T HA 0.120 4.473 4.350 0.005 0.000 0.298 221 T C 0.720 175.496 174.700 0.127 0.000 0.977 221 T CA -0.380 61.815 62.100 0.159 0.000 1.126 221 T CB 0.986 70.177 68.868 0.539 0.000 0.916 221 T HN 0.241 nan 8.240 nan 0.000 0.529 222 R N 2.475 123.007 120.500 0.053 0.000 2.402 222 R HA 0.130 4.473 4.340 0.005 0.000 0.331 222 R C -0.319 176.050 176.300 0.116 0.000 1.040 222 R CA -0.213 55.904 56.100 0.029 0.000 0.980 222 R CB -0.933 29.322 30.300 -0.075 0.000 0.967 222 R HN 0.958 nan 8.270 nan 0.000 0.440 223 C N 5.249 124.652 119.300 0.171 0.000 3.442 223 C HA -0.163 4.300 4.460 0.005 0.000 0.288 223 C C 1.290 176.465 174.990 0.309 0.000 1.238 223 C CA 0.020 59.191 59.018 0.255 0.000 2.320 223 C CB -3.014 24.917 27.740 0.318 0.000 1.459 223 C HN 1.014 nan 8.230 nan 0.000 0.544 224 F N 1.796 121.851 119.950 0.175 0.000 2.087 224 F HA -0.202 4.328 4.527 0.004 0.000 0.299 224 F C 1.981 177.885 175.800 0.174 0.000 1.100 224 F CA 2.464 60.572 58.000 0.180 0.000 1.226 224 F CB 0.012 39.110 39.000 0.164 0.000 0.983 224 F HN 0.507 nan 8.300 nan 0.000 0.479 225 D N -0.358 120.263 120.400 0.367 0.000 2.133 225 D HA -0.182 4.461 4.640 0.005 0.000 0.195 225 D C 2.436 178.782 176.300 0.077 0.000 0.997 225 D CA 1.774 55.916 54.000 0.236 0.000 0.840 225 D CB -0.594 40.356 40.800 0.250 0.000 0.947 225 D HN 0.239 nan 8.370 nan 0.000 0.452 226 S N -0.636 115.139 115.700 0.126 0.000 2.447 226 S HA -0.103 4.370 4.470 0.005 0.000 0.233 226 S C 2.000 176.551 174.600 -0.081 0.000 1.006 226 S CA 1.387 59.588 58.200 0.001 0.000 0.957 226 S CB -0.219 63.082 63.200 0.168 0.000 0.773 226 S HN 0.539 nan 8.310 nan 0.000 0.507 227 T N -0.489 114.076 114.554 0.018 0.000 3.067 227 T HA 0.135 4.488 4.350 0.005 0.000 0.257 227 T C 0.756 175.355 174.700 -0.168 0.000 1.105 227 T CA 0.160 62.253 62.100 -0.012 0.000 1.104 227 T CB -0.509 68.333 68.868 -0.043 0.000 0.925 227 T HN 0.197 nan 8.240 nan 0.000 0.498 228 V N 3.862 123.632 119.914 -0.239 0.000 2.555 228 V HA 0.534 4.657 4.120 0.005 0.000 0.286 228 V C 0.361 176.381 176.094 -0.124 0.000 1.044 228 V CA -0.283 61.906 62.300 -0.184 0.000 1.026 228 V CB 0.351 32.099 31.823 -0.124 0.000 0.981 228 V HN 0.633 nan 8.190 nan 0.000 0.480 229 T N 2.153 116.651 114.554 -0.093 0.000 2.847 229 T HA 0.413 4.766 4.350 0.005 0.000 0.279 229 T C 0.837 175.501 174.700 -0.060 0.000 0.984 229 T CA 0.153 62.203 62.100 -0.084 0.000 0.988 229 T CB 1.157 69.984 68.868 -0.069 0.000 1.040 229 T HN 0.765 nan 8.240 nan 0.000 0.528 230 E N -0.213 119.952 120.200 -0.057 0.000 2.110 230 E HA -0.143 4.209 4.350 0.005 0.000 0.193 230 E C 2.331 178.918 176.600 -0.021 0.000 0.988 230 E CA 0.829 57.209 56.400 -0.033 0.000 0.804 230 E CB -0.079 29.603 29.700 -0.029 0.000 0.745 230 E HN 0.613 nan 8.360 nan 0.000 0.458 231 R N 0.887 121.370 120.500 -0.030 0.000 2.092 231 R HA -0.160 4.183 4.340 0.005 0.000 0.231 231 R C 1.467 177.758 176.300 -0.015 0.000 1.119 231 R CA 1.617 57.703 56.100 -0.024 0.000 0.970 231 R CB 0.066 30.341 30.300 -0.041 0.000 0.864 231 R HN 0.087 nan 8.270 nan 0.000 0.440 232 D N 0.530 120.919 120.400 -0.018 0.000 2.117 232 D HA -0.158 4.485 4.640 0.005 0.000 0.197 232 D C 1.895 178.198 176.300 0.005 0.000 0.987 232 D CA 1.329 55.333 54.000 0.007 0.000 0.829 232 D CB -0.099 40.703 40.800 0.004 0.000 0.961 232 D HN 0.347 nan 8.370 nan 0.000 0.460 233 I N 0.567 121.137 120.570 0.001 0.000 2.315 233 I HA -0.177 3.996 4.170 0.005 0.000 0.248 233 I C 2.438 178.551 176.117 -0.007 0.000 1.117 233 I CA 0.791 62.097 61.300 0.010 0.000 1.404 233 I CB -0.080 37.946 38.000 0.042 0.000 1.071 233 I HN -0.102 nan 8.210 nan 0.000 0.419 234 R N -0.043 120.455 120.500 -0.003 0.000 2.115 234 R HA -0.067 4.275 4.340 0.005 0.000 0.226 234 R C 2.241 178.522 176.300 -0.033 0.000 1.100 234 R CA 1.453 57.552 56.100 -0.001 0.000 0.980 234 R CB -0.439 29.869 30.300 0.013 0.000 0.875 234 R HN 0.291 nan 8.270 nan 0.000 0.445 235 T N 0.979 115.513 114.554 -0.032 0.000 2.867 235 T HA -0.095 4.257 4.350 0.005 0.000 0.268 235 T C 1.434 176.055 174.700 -0.133 0.000 1.057 235 T CA 1.142 63.220 62.100 -0.036 0.000 1.136 235 T CB 0.003 68.891 68.868 0.033 0.000 0.874 235 T HN 0.350 nan 8.240 nan 0.000 0.466 236 E N 0.766 120.846 120.200 -0.201 0.000 2.110 236 E HA -0.136 4.217 4.350 0.005 0.000 0.193 236 E C 2.290 178.324 176.600 -0.943 0.000 0.988 236 E CA 0.799 56.916 56.400 -0.472 0.000 0.804 236 E CB -0.040 29.438 29.700 -0.371 0.000 0.745 236 E HN 0.502 nan 8.360 nan 0.000 0.458 237 E N 0.571 120.451 120.200 -0.533 0.000 2.077 237 E HA -0.183 4.169 4.350 0.005 0.000 0.193 237 E C 2.142 178.646 176.600 -0.159 0.000 0.989 237 E CA 1.466 57.678 56.400 -0.314 0.000 0.800 237 E CB 0.053 29.766 29.700 0.021 0.000 0.746 237 E HN 0.225 nan 8.360 nan 0.000 0.452 238 S N 0.288 115.918 115.700 -0.116 0.000 2.399 238 S HA -0.125 4.348 4.470 0.005 0.000 0.231 238 S C 2.034 176.605 174.600 -0.048 0.000 1.022 238 S CA 0.824 58.998 58.200 -0.043 0.000 0.983 238 S CB -0.464 62.720 63.200 -0.027 0.000 0.803 238 S HN 0.269 nan 8.310 nan 0.000 0.480 239 I N 0.255 120.750 120.570 -0.125 0.000 2.286 239 I HA -0.119 4.054 4.170 0.005 0.000 0.245 239 I C 2.354 178.516 176.117 0.073 0.000 1.104 239 I CA 1.305 62.573 61.300 -0.054 0.000 1.397 239 I CB -0.439 37.509 38.000 -0.086 0.000 1.072 239 I HN 0.303 nan 8.210 nan 0.000 0.417 240 Y N 0.520 120.837 120.300 0.028 0.000 2.181 240 Y HA -0.245 4.307 4.550 0.004 0.000 0.288 240 Y C 2.703 178.623 175.900 0.032 0.000 1.146 240 Y CA 0.152 58.270 58.100 0.029 0.000 1.164 240 Y CB -0.264 38.227 38.460 0.052 0.000 0.982 240 Y HN 0.181 nan 8.280 nan 0.000 0.515 241 Q N 0.148 120.061 119.800 0.188 0.000 2.364 241 Q HA -0.100 4.243 4.340 0.005 0.000 0.207 241 Q C 2.330 178.373 176.000 0.072 0.000 0.970 241 Q CA 0.965 56.837 55.803 0.114 0.000 0.888 241 Q CB -0.313 28.474 28.738 0.081 0.000 0.951 241 Q HN 0.522 nan 8.270 nan 0.000 0.469 242 A N -0.001 122.858 122.820 0.064 0.000 2.119 242 A HA -0.057 4.265 4.320 0.005 0.000 0.217 242 A C 1.238 178.847 177.584 0.041 0.000 1.153 242 A CA 0.183 52.244 52.037 0.040 0.000 0.692 242 A CB -0.249 18.768 19.000 0.028 0.000 0.799 242 A HN 0.346 nan 8.150 nan 0.000 0.458 243 C N -0.738 118.596 119.300 0.057 0.000 2.580 243 C HA 0.441 4.904 4.460 0.005 0.000 0.371 243 C C 1.336 176.348 174.990 0.036 0.000 1.308 243 C CA -0.340 58.703 59.018 0.042 0.000 2.428 243 C CB 0.597 28.365 27.740 0.046 0.000 2.529 243 C HN 0.465 nan 8.230 nan 0.000 0.657 244 S N 1.362 117.077 115.700 0.024 0.000 2.400 244 S HA 0.625 5.098 4.470 0.005 0.000 0.295 244 S C -0.793 173.823 174.600 0.027 0.000 1.113 244 S CA -0.372 57.841 58.200 0.023 0.000 1.064 244 S CB -0.739 62.470 63.200 0.015 0.000 0.990 244 S HN 0.497 nan 8.310 nan 0.000 0.502 245 L N 5.871 127.115 121.223 0.036 0.000 2.350 245 L HA 0.648 4.991 4.340 0.005 0.000 0.260 245 L C -2.191 174.707 176.870 0.046 0.000 1.015 245 L CA -2.436 52.431 54.840 0.044 0.000 0.821 245 L CB 2.192 44.287 42.059 0.060 0.000 1.370 245 L HN 0.428 nan 8.230 nan 0.000 0.416 246 P HA 0.076 nan 4.420 nan 0.000 0.275 246 P C 0.011 177.349 177.300 0.062 0.000 1.228 246 P CA -0.221 62.911 63.100 0.054 0.000 0.786 246 P CB 1.498 33.236 31.700 0.062 0.000 0.927 247 E N 1.769 121.999 120.200 0.049 0.000 2.130 247 E HA -0.254 4.099 4.350 0.005 0.000 0.196 247 E C 1.789 178.422 176.600 0.054 0.000 0.998 247 E CA 1.795 58.220 56.400 0.042 0.000 0.806 247 E CB -0.375 29.341 29.700 0.028 0.000 0.738 247 E HN 0.626 nan 8.360 nan 0.000 0.459 248 E N -0.904 119.346 120.200 0.083 0.000 2.110 248 E HA -0.207 4.146 4.350 0.005 0.000 0.193 248 E C 1.855 178.542 176.600 0.145 0.000 0.988 248 E CA 1.053 57.525 56.400 0.119 0.000 0.804 248 E CB -0.187 29.632 29.700 0.198 0.000 0.745 248 E HN 0.336 nan 8.360 nan 0.000 0.458 249 A N 1.120 124.040 122.820 0.167 0.000 1.897 249 A HA -0.115 4.207 4.320 0.005 0.000 0.215 249 A C 2.112 179.766 177.584 0.116 0.000 1.181 249 A CA 1.092 53.241 52.037 0.186 0.000 0.620 249 A CB -0.347 18.750 19.000 0.163 0.000 0.821 249 A HN 0.159 nan 8.150 nan 0.000 0.443 250 R N -0.717 119.836 120.500 0.089 0.000 2.105 250 R HA -0.102 4.241 4.340 0.005 0.000 0.239 250 R C 2.191 178.532 176.300 0.069 0.000 1.135 250 R CA 1.846 57.994 56.100 0.080 0.000 0.967 250 R CB -0.766 29.565 30.300 0.052 0.000 0.861 250 R HN 0.522 nan 8.270 nan 0.000 0.442 251 T N 0.851 115.421 114.554 0.027 0.000 2.737 251 T HA -0.101 4.252 4.350 0.005 0.000 0.265 251 T C 1.982 176.652 174.700 -0.049 0.000 1.038 251 T CA 1.388 63.484 62.100 -0.007 0.000 1.144 251 T CB -0.229 68.606 68.868 -0.055 0.000 0.866 251 T HN 0.376 nan 8.240 nan 0.000 0.434 252 A N 1.057 123.794 122.820 -0.138 0.000 1.902 252 A HA -0.003 4.320 4.320 0.005 0.000 0.217 252 A C 2.288 179.826 177.584 -0.078 0.000 1.181 252 A CA 1.167 53.048 52.037 -0.261 0.000 0.623 252 A CB -0.788 17.933 19.000 -0.466 0.000 0.818 252 A HN 0.522 nan 8.150 nan 0.000 0.443 253 I N -1.454 119.146 120.570 0.050 0.000 2.315 253 I HA -0.249 3.924 4.170 0.005 0.000 0.248 253 I C 2.565 178.767 176.117 0.143 0.000 1.117 253 I CA 1.546 62.931 61.300 0.143 0.000 1.404 253 I CB -0.479 37.645 38.000 0.207 0.000 1.071 253 I HN 0.546 nan 8.210 nan 0.000 0.419 254 H N 0.536 119.626 119.070 0.033 0.000 2.357 254 H HA -0.116 4.443 4.556 0.005 0.000 0.301 254 H C 2.350 177.660 175.328 -0.030 0.000 1.082 254 H CA 1.714 57.772 56.048 0.017 0.000 1.342 254 H CB 0.392 30.154 29.762 0.000 0.000 1.389 254 H HN 0.211 nan 8.280 nan 0.000 0.511 255 S N 0.677 116.304 115.700 -0.122 0.000 2.355 255 S HA -0.093 4.380 4.470 0.005 0.000 0.222 255 S C 2.450 176.903 174.600 -0.245 0.000 1.031 255 S CA 0.874 58.954 58.200 -0.200 0.000 0.993 255 S CB -0.227 62.874 63.200 -0.165 0.000 0.859 255 S HN 0.314 nan 8.310 nan 0.000 0.453 256 L N 1.010 122.084 121.223 -0.248 0.000 2.083 256 L HA -0.136 4.207 4.340 0.005 0.000 0.209 256 L C 2.660 179.180 176.870 -0.583 0.000 1.083 256 L CA 1.134 55.711 54.840 -0.438 0.000 0.752 256 L CB -0.975 40.822 42.059 -0.437 0.000 0.899 256 L HN 0.315 nan 8.230 nan 0.000 0.433 257 T N -1.053 113.343 114.554 -0.264 0.000 2.737 257 T HA -0.141 4.212 4.350 0.005 0.000 0.265 257 T C 1.784 176.407 174.700 -0.129 0.000 1.038 257 T CA 1.141 63.211 62.100 -0.050 0.000 1.144 257 T CB -0.061 68.855 68.868 0.081 0.000 0.866 257 T HN 0.280 nan 8.240 nan 0.000 0.434 258 E N 1.007 121.063 120.200 -0.241 0.000 2.152 258 E HA 0.019 4.372 4.350 0.005 0.000 0.192 258 E C 2.274 178.788 176.600 -0.143 0.000 0.983 258 E CA 0.777 57.055 56.400 -0.203 0.000 0.818 258 E CB -0.078 29.438 29.700 -0.306 0.000 0.758 258 E HN 0.452 nan 8.360 nan 0.000 0.467 259 R N -0.496 119.899 120.500 -0.176 0.000 2.254 259 R HA 0.131 4.474 4.340 0.005 0.000 0.195 259 R C 1.696 177.913 176.300 -0.139 0.000 0.957 259 R CA 0.245 56.266 56.100 -0.132 0.000 1.024 259 R CB 0.374 30.595 30.300 -0.132 0.000 0.952 259 R HN 0.029 nan 8.270 nan 0.000 0.484 260 L N -2.434 118.663 121.223 -0.209 0.000 2.678 260 L HA 0.181 4.524 4.340 0.005 0.000 0.187 260 L C 1.147 177.992 176.870 -0.042 0.000 1.073 260 L CA 0.583 55.316 54.840 -0.180 0.000 0.883 260 L CB -0.204 41.679 42.059 -0.292 0.000 1.501 260 L HN -0.153 nan 8.230 nan 0.000 0.488 261 Y N -0.278 120.024 120.300 0.003 0.000 2.181 261 Y HA -0.086 4.467 4.550 0.005 0.000 0.288 261 Y C 2.720 178.613 175.900 -0.013 0.000 1.146 261 Y CA 1.464 59.575 58.100 0.019 0.000 1.164 261 Y CB -1.244 37.253 38.460 0.061 0.000 0.982 261 Y HN 0.096 nan 8.280 nan 0.000 0.515 262 V N -0.712 119.271 119.914 0.115 0.000 2.913 262 V HA 0.202 4.325 4.120 0.005 0.000 0.260 262 V C 0.964 177.049 176.094 -0.015 0.000 1.098 262 V CA 1.524 63.848 62.300 0.040 0.000 1.121 262 V CB -0.644 31.187 31.823 0.015 0.000 0.714 262 V HN 0.613 nan 8.190 nan 0.000 0.487 263 G N -2.327 106.442 108.800 -0.051 0.000 2.369 263 G HA2 0.523 4.486 3.960 0.005 0.000 0.295 263 G HA3 0.523 4.486 3.960 0.005 0.000 0.295 263 G C -0.300 174.420 174.900 -0.301 0.000 1.298 263 G CA -0.265 44.731 45.100 -0.173 0.000 0.940 263 G HN 1.341 nan 8.290 nan 0.000 0.536 264 G N -1.095 107.257 108.800 -0.747 0.000 2.337 264 G HA2 0.689 4.651 3.960 0.005 0.000 0.298 264 G HA3 0.689 4.651 3.960 0.005 0.000 0.298 264 G C -3.474 170.800 174.900 -1.043 0.000 1.335 264 G CA 0.270 44.862 45.100 -0.846 0.000 0.875 264 G HN 0.961 nan 8.290 nan 0.000 0.579 265 P HA 0.432 nan 4.420 nan 0.000 0.279 265 P C -0.570 176.596 177.300 -0.223 0.000 1.239 265 P CA -0.013 62.931 63.100 -0.260 0.000 0.789 265 P CB 1.013 32.712 31.700 -0.001 0.000 0.933 266 M N 2.764 122.158 119.600 -0.343 0.000 2.456 266 M HA 0.505 4.988 4.480 0.005 0.000 0.324 266 M C -0.644 175.405 176.300 -0.419 0.000 1.124 266 M CA -0.546 54.629 55.300 -0.208 0.000 0.959 266 M CB 1.581 34.108 32.600 -0.122 0.000 1.692 266 M HN 0.163 nan 8.290 nan 0.000 0.444 267 F N 1.039 120.971 119.950 -0.030 0.000 2.546 267 F HA 0.446 4.980 4.527 0.011 0.000 0.320 267 F C 0.285 176.078 175.800 -0.012 0.000 1.076 267 F CA -1.067 56.926 58.000 -0.012 0.000 0.928 267 F CB 1.259 40.241 39.000 -0.031 0.000 1.189 267 F HN 0.595 nan 8.300 nan 0.000 0.465 268 N N -0.740 118.060 118.700 0.168 0.000 2.364 268 N HA 0.145 4.888 4.740 0.005 0.000 0.264 268 N C 0.904 176.473 175.510 0.097 0.000 1.263 268 N CA -0.047 53.068 53.050 0.108 0.000 0.959 268 N CB 0.146 38.682 38.487 0.082 0.000 1.204 268 N HN 0.546 nan 8.380 nan 0.000 0.550 269 S N -0.877 114.866 115.700 0.071 0.000 2.440 269 S HA -0.178 4.295 4.470 0.005 0.000 0.238 269 S C 1.024 175.649 174.600 0.043 0.000 1.010 269 S CA 0.873 59.106 58.200 0.056 0.000 0.972 269 S CB -0.502 62.732 63.200 0.057 0.000 0.774 269 S HN 0.632 nan 8.310 nan 0.000 0.501 270 K N 0.645 121.076 120.400 0.052 0.000 2.444 270 K HA 0.254 4.577 4.320 0.005 0.000 0.193 270 K C 1.347 177.976 176.600 0.049 0.000 1.024 270 K CA 0.388 56.700 56.287 0.042 0.000 1.077 270 K CB -0.176 32.349 32.500 0.043 0.000 0.833 270 K HN 0.577 nan 8.250 nan 0.000 0.517 271 G N 1.636 110.482 108.800 0.076 0.000 2.176 271 G HA2 -0.294 3.669 3.960 0.005 0.000 0.253 271 G HA3 -0.294 3.669 3.960 0.005 0.000 0.253 271 G C -0.169 174.867 174.900 0.226 0.000 0.979 271 G CA -0.135 45.019 45.100 0.090 0.000 0.641 271 G HN 0.357 nan 8.290 nan 0.000 0.530 272 Q N 0.630 120.548 119.800 0.197 0.000 2.327 272 Q HA 0.493 4.836 4.340 0.005 0.000 0.254 272 Q C 0.599 176.714 176.000 0.191 0.000 0.952 272 Q CA 0.274 56.187 55.803 0.183 0.000 0.884 272 Q CB 1.259 30.057 28.738 0.099 0.000 1.224 272 Q HN 0.250 nan 8.270 nan 0.000 0.422 273 S N 1.063 116.818 115.700 0.091 0.000 2.481 273 S HA -0.004 4.468 4.470 0.005 0.000 0.282 273 S C 0.555 175.071 174.600 -0.140 0.000 1.243 273 S CA -0.511 57.541 58.200 -0.246 0.000 1.078 273 S CB 0.100 63.203 63.200 -0.162 0.000 0.916 273 S HN 0.829 nan 8.310 nan 0.000 0.495 274 C N 4.546 123.734 119.300 -0.188 0.000 2.609 274 C HA 0.640 5.103 4.460 0.005 0.000 0.305 274 C C 1.204 176.249 174.990 0.090 0.000 1.319 274 C CA 0.758 59.790 59.018 0.022 0.000 1.793 274 C CB -1.106 26.686 27.740 0.086 0.000 2.260 274 C HN 1.048 nan 8.230 nan 0.000 0.535 275 G N -1.633 107.104 108.800 -0.105 0.000 2.317 275 G HA2 0.363 4.326 3.960 0.005 0.000 0.293 275 G HA3 0.363 4.326 3.960 0.005 0.000 0.293 275 G C -2.330 172.457 174.900 -0.188 0.000 1.287 275 G CA -0.354 44.651 45.100 -0.158 0.000 0.850 275 G HN 0.147 nan 8.290 nan 0.000 0.515 276 Y N 0.636 120.740 120.300 -0.327 0.000 2.425 276 Y HA 0.754 5.306 4.550 0.004 0.000 0.344 276 Y C 0.319 176.071 175.900 -0.247 0.000 0.969 276 Y CA -0.892 57.063 58.100 -0.241 0.000 1.052 276 Y CB 1.849 40.193 38.460 -0.192 0.000 1.215 276 Y HN 0.681 nan 8.280 nan 0.000 0.451 277 R N 4.815 125.041 120.500 -0.455 0.000 2.474 277 R HA 0.540 4.883 4.340 0.005 0.000 0.295 277 R C -0.609 175.492 176.300 -0.333 0.000 0.980 277 R CA -0.540 55.340 56.100 -0.367 0.000 0.934 277 R CB 0.868 31.018 30.300 -0.249 0.000 1.101 277 R HN 0.917 nan 8.270 nan 0.000 0.469 278 R N 2.975 123.261 120.500 -0.357 0.000 2.642 278 R HA 0.208 4.550 4.340 0.005 0.000 0.435 278 R C -0.581 175.558 176.300 -0.268 0.000 1.046 278 R CA -0.300 55.673 56.100 -0.212 0.000 1.103 278 R CB 0.513 30.731 30.300 -0.137 0.000 1.425 278 R HN 0.796 nan 8.270 nan 0.000 0.586 279 C N -1.761 117.334 119.300 -0.342 0.000 3.321 279 C HA 0.621 5.084 4.460 0.005 0.000 0.363 279 C C -0.250 174.656 174.990 -0.141 0.000 1.705 279 C CA -1.479 57.377 59.018 -0.270 0.000 1.298 279 C CB 1.195 28.692 27.740 -0.405 0.000 2.086 279 C HN 0.329 nan 8.230 nan 0.000 0.438 280 R N 1.170 121.636 120.500 -0.057 0.000 2.522 280 R HA 0.504 4.847 4.340 0.005 0.000 0.284 280 R C -0.000 176.348 176.300 0.080 0.000 1.032 280 R CA 0.918 57.043 56.100 0.042 0.000 1.049 280 R CB -0.034 30.330 30.300 0.107 0.000 0.956 280 R HN 1.162 nan 8.270 nan 0.000 0.422 281 A N 3.329 126.212 122.820 0.105 0.000 2.331 281 A HA 0.267 4.590 4.320 0.005 0.000 0.283 281 A C 1.003 178.682 177.584 0.157 0.000 1.142 281 A CA 0.007 52.129 52.037 0.142 0.000 0.812 281 A CB 0.798 19.887 19.000 0.148 0.000 1.074 281 A HN 1.021 nan 8.150 nan 0.000 0.497 282 S N 2.014 117.820 115.700 0.175 0.000 2.461 282 S HA 0.030 4.503 4.470 0.005 0.000 0.228 282 S C 1.228 175.916 174.600 0.147 0.000 1.005 282 S CA 1.029 59.324 58.200 0.159 0.000 0.942 282 S CB -0.137 63.161 63.200 0.163 0.000 0.776 282 S HN 1.241 nan 8.310 nan 0.000 0.514 283 G N 1.917 110.829 108.800 0.186 0.000 3.702 283 G HA2 0.481 4.444 3.960 0.005 0.000 0.288 283 G HA3 0.481 4.444 3.960 0.005 0.000 0.288 283 G C 0.056 175.072 174.900 0.194 0.000 1.193 283 G CA 0.085 45.298 45.100 0.190 0.000 0.952 283 G HN 0.651 nan 8.290 nan 0.000 0.544 284 V N -2.674 117.343 119.914 0.171 0.000 2.881 284 V HA 0.484 4.607 4.120 0.005 0.000 0.316 284 V C 1.511 177.671 176.094 0.110 0.000 1.070 284 V CA -0.960 61.459 62.300 0.198 0.000 0.976 284 V CB 1.928 33.933 31.823 0.303 0.000 1.038 284 V HN 0.078 nan 8.190 nan 0.000 0.446 285 L N 2.194 123.495 121.223 0.130 0.000 2.051 285 L HA -0.152 4.191 4.340 0.005 0.000 0.214 285 L C 2.539 179.393 176.870 -0.027 0.000 1.076 285 L CA 2.851 57.733 54.840 0.071 0.000 0.758 285 L CB -0.207 41.926 42.059 0.123 0.000 0.890 285 L HN 1.134 nan 8.230 nan 0.000 0.433 286 T N -5.653 108.810 114.554 -0.153 0.000 3.160 286 T HA -0.057 4.295 4.350 0.005 0.000 0.257 286 T C 1.511 176.154 174.700 -0.095 0.000 1.147 286 T CA 0.816 62.792 62.100 -0.207 0.000 1.064 286 T CB -0.327 68.275 68.868 -0.443 0.000 0.949 286 T HN 0.258 nan 8.240 nan 0.000 0.526 287 T N 1.938 116.466 114.554 -0.043 0.000 2.635 287 T HA -0.172 4.181 4.350 0.005 0.000 0.267 287 T C 2.189 176.928 174.700 0.066 0.000 1.040 287 T CA 1.812 63.931 62.100 0.032 0.000 1.156 287 T CB -0.742 68.162 68.868 0.061 0.000 0.863 287 T HN 0.552 nan 8.240 nan 0.000 0.430 288 S N 0.652 116.375 115.700 0.038 0.000 2.348 288 S HA -0.091 4.382 4.470 0.005 0.000 0.221 288 S C 2.162 176.846 174.600 0.139 0.000 1.033 288 S CA 1.740 59.980 58.200 0.067 0.000 1.010 288 S CB -0.447 62.720 63.200 -0.054 0.000 0.891 288 S HN 0.531 nan 8.310 nan 0.000 0.442 289 M N 0.743 120.394 119.600 0.086 0.000 2.117 289 M HA 0.001 4.484 4.480 0.005 0.000 0.262 289 M C 2.035 178.418 176.300 0.138 0.000 1.065 289 M CA 2.013 57.369 55.300 0.094 0.000 1.114 289 M CB -0.895 31.704 32.600 -0.002 0.000 1.361 289 M HN 0.411 nan 8.290 nan 0.000 0.408 290 G N 0.500 109.383 108.800 0.139 0.000 2.421 290 G HA2 -0.254 3.709 3.960 0.005 0.000 0.216 290 G HA3 -0.254 3.709 3.960 0.005 0.000 0.216 290 G C 1.188 176.211 174.900 0.205 0.000 1.171 290 G CA 1.096 46.299 45.100 0.172 0.000 0.775 290 G HN 0.466 nan 8.290 nan 0.000 0.543 291 N N 0.451 119.278 118.700 0.212 0.000 2.084 291 N HA -0.084 4.658 4.740 0.005 0.000 0.190 291 N C 2.423 178.005 175.510 0.121 0.000 1.030 291 N CA 1.650 54.841 53.050 0.235 0.000 0.849 291 N CB -0.891 37.655 38.487 0.099 0.000 1.012 291 N HN 0.239 nan 8.380 nan 0.000 0.423 292 T N 1.763 116.402 114.554 0.142 0.000 2.622 292 T HA -0.057 4.296 4.350 0.005 0.000 0.266 292 T C 2.092 176.894 174.700 0.170 0.000 1.047 292 T CA 1.016 63.209 62.100 0.154 0.000 1.159 292 T CB -0.320 68.713 68.868 0.276 0.000 0.863 292 T HN 0.181 nan 8.240 nan 0.000 0.422 293 I N 0.846 121.513 120.570 0.162 0.000 2.252 293 I HA -0.162 4.010 4.170 0.005 0.000 0.245 293 I C 2.716 178.966 176.117 0.222 0.000 1.102 293 I CA 1.133 62.533 61.300 0.166 0.000 1.385 293 I CB -0.599 37.471 38.000 0.117 0.000 1.064 293 I HN 0.256 nan 8.210 nan 0.000 0.414 294 T N -0.309 114.384 114.554 0.232 0.000 2.821 294 T HA -0.204 4.149 4.350 0.005 0.000 0.267 294 T C 2.049 176.955 174.700 0.343 0.000 1.046 294 T CA 1.330 63.590 62.100 0.266 0.000 1.139 294 T CB -0.418 68.626 68.868 0.294 0.000 0.871 294 T HN 0.507 nan 8.240 nan 0.000 0.454 295 C N 0.633 120.165 119.300 0.387 0.000 2.429 295 C HA -0.083 4.379 4.460 0.005 0.000 0.277 295 C C 2.353 177.510 174.990 0.278 0.000 1.262 295 C CA 0.455 59.690 59.018 0.361 0.000 1.733 295 C CB -1.413 26.387 27.740 0.100 0.000 2.010 295 C HN 0.642 nan 8.230 nan 0.000 0.483 296 Y N 1.415 121.787 120.300 0.120 0.000 2.128 296 Y HA -0.128 4.425 4.550 0.005 0.000 0.284 296 Y C 2.264 178.202 175.900 0.063 0.000 1.154 296 Y CA 2.339 60.490 58.100 0.086 0.000 1.149 296 Y CB -0.575 37.921 38.460 0.060 0.000 0.976 296 Y HN 0.222 nan 8.280 nan 0.000 0.505 297 V N 0.756 120.694 119.914 0.040 0.000 2.261 297 V HA -0.340 3.783 4.120 0.005 0.000 0.246 297 V C 2.288 178.285 176.094 -0.162 0.000 1.047 297 V CA 2.451 64.661 62.300 -0.150 0.000 1.015 297 V CB -0.683 31.051 31.823 -0.148 0.000 0.642 297 V HN 0.327 nan 8.190 nan 0.000 0.446 298 K N 0.379 120.783 120.400 0.007 0.000 2.057 298 K HA -0.131 4.192 4.320 0.005 0.000 0.207 298 K C 2.335 178.986 176.600 0.085 0.000 1.049 298 K CA 1.531 57.862 56.287 0.073 0.000 0.931 298 K CB -0.473 32.160 32.500 0.222 0.000 0.714 298 K HN 0.471 nan 8.250 nan 0.000 0.440 299 A N 1.642 124.504 122.820 0.070 0.000 1.902 299 A HA -0.133 4.189 4.320 0.005 0.000 0.217 299 A C 2.122 179.769 177.584 0.105 0.000 1.181 299 A CA 1.094 53.206 52.037 0.126 0.000 0.623 299 A CB -0.600 18.536 19.000 0.227 0.000 0.818 299 A HN 0.209 nan 8.150 nan 0.000 0.443 300 L N -0.877 120.281 121.223 -0.108 0.000 2.046 300 L HA -0.183 4.160 4.340 0.005 0.000 0.208 300 L C 2.982 179.832 176.870 -0.034 0.000 1.077 300 L CA 1.329 56.079 54.840 -0.150 0.000 0.747 300 L CB -0.468 41.341 42.059 -0.417 0.000 0.896 300 L HN 0.467 nan 8.230 nan 0.000 0.432 301 A N -0.454 122.352 122.820 -0.024 0.000 1.930 301 A HA -0.135 4.188 4.320 0.005 0.000 0.217 301 A C 2.415 180.075 177.584 0.127 0.000 1.175 301 A CA 1.488 53.577 52.037 0.086 0.000 0.627 301 A CB -0.588 18.449 19.000 0.062 0.000 0.815 301 A HN 0.483 nan 8.150 nan 0.000 0.443 302 A N -1.128 121.764 122.820 0.121 0.000 1.930 302 A HA -0.144 4.179 4.320 0.005 0.000 0.217 302 A C 2.264 179.868 177.584 0.033 0.000 1.175 302 A CA 1.577 53.541 52.037 -0.122 0.000 0.627 302 A CB -1.197 17.378 19.000 -0.708 0.000 0.815 302 A HN 0.575 nan 8.150 nan 0.000 0.443 303 C N -0.558 118.885 119.300 0.237 0.000 2.429 303 C HA -0.077 4.386 4.460 0.005 0.000 0.277 303 C C 2.757 177.784 174.990 0.061 0.000 1.262 303 C CA 1.355 60.533 59.018 0.266 0.000 1.733 303 C CB -0.947 26.908 27.740 0.191 0.000 2.010 303 C HN 0.619 nan 8.230 nan 0.000 0.483 304 K N 1.000 121.387 120.400 -0.022 0.000 2.025 304 K HA -0.070 4.253 4.320 0.005 0.000 0.207 304 K C 2.259 178.603 176.600 -0.426 0.000 1.049 304 K CA 1.525 57.748 56.287 -0.106 0.000 0.933 304 K CB -0.348 32.168 32.500 0.027 0.000 0.714 304 K HN 0.455 nan 8.250 nan 0.000 0.438 305 A N 1.516 123.892 122.820 -0.740 0.000 1.933 305 A HA -0.094 4.229 4.320 0.005 0.000 0.218 305 A C 2.288 179.635 177.584 -0.395 0.000 1.175 305 A CA 1.846 53.268 52.037 -1.025 0.000 0.628 305 A CB -0.552 18.015 19.000 -0.721 0.000 0.814 305 A HN 0.336 nan 8.150 nan 0.000 0.444 306 A N -1.876 120.831 122.820 -0.189 0.000 2.169 306 A HA 0.401 4.724 4.320 0.005 0.000 0.212 306 A C 1.771 179.340 177.584 -0.026 0.000 1.153 306 A CA 1.241 53.246 52.037 -0.054 0.000 0.756 306 A CB -0.871 18.178 19.000 0.081 0.000 0.813 306 A HN 1.943 nan 8.150 nan 0.000 0.471 307 G N -0.480 108.294 108.800 -0.042 0.000 2.182 307 G HA2 -0.176 3.787 3.960 0.005 0.000 0.248 307 G HA3 -0.176 3.787 3.960 0.005 0.000 0.248 307 G C -0.070 174.841 174.900 0.017 0.000 1.042 307 G CA 0.029 45.123 45.100 -0.009 0.000 0.775 307 G HN 0.291 nan 8.290 nan 0.000 0.501 308 I N 0.821 121.415 120.570 0.039 0.000 2.598 308 I HA 0.131 4.303 4.170 0.005 0.000 0.284 308 I C 1.143 177.277 176.117 0.028 0.000 1.140 308 I CA -0.258 61.071 61.300 0.049 0.000 1.420 308 I CB 1.044 39.093 38.000 0.083 0.000 1.387 308 I HN -0.067 nan 8.210 nan 0.000 0.553 309 V N 6.762 126.685 119.914 0.015 0.000 2.408 309 V HA 0.337 4.460 4.120 0.005 0.000 0.267 309 V C 0.866 176.954 176.094 -0.009 0.000 1.047 309 V CA -0.522 61.779 62.300 0.003 0.000 0.937 309 V CB 0.625 32.445 31.823 -0.004 0.000 0.999 309 V HN 1.000 nan 8.190 nan 0.000 0.472 310 A N 6.215 129.032 122.820 -0.005 0.000 2.303 310 A HA -0.091 4.232 4.320 0.005 0.000 0.286 310 A C -1.780 175.792 177.584 -0.021 0.000 1.429 310 A CA 0.081 52.110 52.037 -0.013 0.000 0.738 310 A CB -1.405 17.578 19.000 -0.029 0.000 1.149 310 A HN 0.646 nan 8.150 nan 0.000 0.364 311 P HA 0.413 nan 4.420 nan 0.000 0.285 311 P C -0.289 177.014 177.300 0.005 0.000 1.259 311 P CA 0.169 63.260 63.100 -0.015 0.000 0.794 311 P CB 1.324 33.023 31.700 -0.003 0.000 0.940 312 T N 4.639 119.190 114.554 -0.006 0.000 2.791 312 T HA 0.496 4.849 4.350 0.005 0.000 0.288 312 T C 0.235 174.989 174.700 0.090 0.000 0.999 312 T CA -0.346 61.782 62.100 0.048 0.000 0.952 312 T CB 0.407 69.257 68.868 -0.030 0.000 0.938 312 T HN 0.304 nan 8.240 nan 0.000 0.444 313 M N 3.251 122.960 119.600 0.182 0.000 2.578 313 M HA 0.639 5.122 4.480 0.005 0.000 0.321 313 M C -1.188 175.251 176.300 0.232 0.000 1.182 313 M CA -1.159 54.242 55.300 0.168 0.000 0.965 313 M CB 1.959 34.668 32.600 0.182 0.000 1.694 313 M HN 0.292 nan 8.290 nan 0.000 0.461 314 L N 2.739 124.037 121.223 0.125 0.000 2.404 314 L HA 0.620 4.962 4.340 0.005 0.000 0.272 314 L C -1.468 175.376 176.870 -0.043 0.000 0.980 314 L CA -0.462 54.376 54.840 -0.003 0.000 0.836 314 L CB 1.780 43.842 42.059 0.006 0.000 1.238 314 L HN 0.495 nan 8.230 nan 0.000 0.408 315 V N 4.020 123.884 119.914 -0.084 0.000 2.448 315 V HA 0.452 4.575 4.120 0.005 0.000 0.295 315 V C -0.505 175.405 176.094 -0.307 0.000 1.025 315 V CA -0.472 61.772 62.300 -0.094 0.000 0.859 315 V CB 1.598 33.452 31.823 0.051 0.000 0.988 315 V HN 0.841 nan 8.190 nan 0.000 0.431 316 c N 5.063 123.447 118.600 -0.360 0.000 2.647 316 c HA 0.716 5.289 4.570 0.005 0.000 0.273 316 c C 1.299 175.250 174.090 -0.231 0.000 1.088 316 c CA 0.210 56.108 56.329 -0.718 0.000 1.529 316 c CB -0.617 41.491 42.510 -0.669 0.000 1.810 316 c HN 1.346 nan 8.230 nan 0.000 0.422 317 G N 4.139 112.939 108.800 0.001 0.000 2.602 317 G HA2 -0.311 3.652 3.960 0.005 0.000 0.310 317 G HA3 -0.311 3.652 3.960 0.005 0.000 0.310 317 G C 0.836 175.597 174.900 -0.232 0.000 1.183 317 G CA 0.897 46.032 45.100 0.058 0.000 0.979 317 G HN 0.714 nan 8.290 nan 0.000 0.545 318 D N 1.369 121.565 120.400 -0.341 0.000 2.328 318 D HA 0.099 4.742 4.640 0.005 0.000 0.221 318 D C 0.162 176.341 176.300 -0.201 0.000 1.072 318 D CA 0.662 54.284 54.000 -0.630 0.000 0.850 318 D CB -0.031 40.417 40.800 -0.585 0.000 0.922 318 D HN 0.410 nan 8.370 nan 0.000 0.516 319 D N 0.924 121.257 120.400 -0.111 0.000 2.280 319 D HA 0.302 4.945 4.640 0.005 0.000 0.243 319 D C -1.007 175.280 176.300 -0.022 0.000 1.129 319 D CA -0.545 53.433 54.000 -0.037 0.000 0.848 319 D CB 1.331 42.101 40.800 -0.049 0.000 1.107 319 D HN 0.083 nan 8.370 nan 0.000 0.471 320 L N 4.346 125.602 121.223 0.055 0.000 2.408 320 L HA 0.533 4.876 4.340 0.005 0.000 0.268 320 L C -1.783 175.099 176.870 0.021 0.000 0.986 320 L CA -0.575 54.306 54.840 0.068 0.000 0.820 320 L CB 2.100 44.268 42.059 0.181 0.000 1.303 320 L HN 0.133 nan 8.230 nan 0.000 0.411 321 V N 5.124 125.006 119.914 -0.053 0.000 2.638 321 V HA 0.633 4.756 4.120 0.005 0.000 0.306 321 V C -0.920 175.021 176.094 -0.254 0.000 1.052 321 V CA -0.599 61.612 62.300 -0.149 0.000 0.885 321 V CB 2.215 34.001 31.823 -0.062 0.000 0.999 321 V HN 0.553 nan 8.190 nan 0.000 0.424 322 V N 6.290 125.848 119.914 -0.593 0.000 2.444 322 V HA 0.557 4.680 4.120 0.005 0.000 0.294 322 V C -0.394 175.441 176.094 -0.431 0.000 1.022 322 V CA -0.397 61.540 62.300 -0.605 0.000 0.850 322 V CB 1.828 33.009 31.823 -1.071 0.000 0.992 322 V HN 0.679 nan 8.190 nan 0.000 0.426 323 I N 4.842 125.307 120.570 -0.176 0.000 2.406 323 I HA 0.674 4.847 4.170 0.005 0.000 0.290 323 I C 0.240 176.298 176.117 -0.098 0.000 0.999 323 I CA 0.078 61.335 61.300 -0.072 0.000 1.124 323 I CB 1.985 40.008 38.000 0.038 0.000 1.289 323 I HN 0.815 nan 8.210 nan 0.000 0.441 324 S N 4.348 119.984 115.700 -0.106 0.000 2.840 324 S HA 0.505 4.978 4.470 0.005 0.000 0.307 324 S C -0.944 173.581 174.600 -0.124 0.000 1.180 324 S CA -1.034 57.109 58.200 -0.094 0.000 0.846 324 S CB 1.855 65.030 63.200 -0.042 0.000 1.233 324 S HN 0.415 nan 8.310 nan 0.000 0.548 325 E N 1.868 122.016 120.200 -0.086 0.000 2.223 325 E HA 0.321 4.674 4.350 0.005 0.000 0.282 325 E C -0.258 176.316 176.600 -0.043 0.000 1.046 325 E CA -0.030 56.319 56.400 -0.086 0.000 0.857 325 E CB 1.528 31.190 29.700 -0.063 0.000 1.055 325 E HN 0.556 nan 8.360 nan 0.000 0.409 326 S N 2.623 118.304 115.700 -0.033 0.000 2.562 326 S HA -0.010 4.463 4.470 0.005 0.000 0.281 326 S C 0.596 175.211 174.600 0.024 0.000 1.333 326 S CA -0.097 58.130 58.200 0.045 0.000 1.052 326 S CB 0.396 63.671 63.200 0.126 0.000 0.884 326 S HN 0.297 nan 8.310 nan 0.000 0.506 327 Q N 2.201 122.025 119.800 0.039 0.000 2.155 327 Q HA 0.308 4.651 4.340 0.005 0.000 0.220 327 Q C 0.635 176.645 176.000 0.018 0.000 0.819 327 Q CA 0.454 56.268 55.803 0.018 0.000 1.032 327 Q CB 0.526 29.274 28.738 0.016 0.000 1.151 327 Q HN 1.028 nan 8.270 nan 0.000 0.487 328 G N 0.654 109.471 108.800 0.027 0.000 2.617 328 G HA2 -0.237 3.726 3.960 0.005 0.000 0.686 328 G HA3 -0.237 3.726 3.960 0.005 0.000 0.686 328 G C 0.660 175.579 174.900 0.033 0.000 1.214 328 G CA -0.130 44.971 45.100 0.002 0.000 0.796 328 G HN 0.076 nan 8.290 nan 0.000 0.654 329 T N -1.242 113.308 114.554 -0.008 0.000 2.720 329 T HA -0.136 4.217 4.350 0.005 0.000 0.268 329 T C 1.810 176.544 174.700 0.057 0.000 1.037 329 T CA 2.396 64.521 62.100 0.041 0.000 1.144 329 T CB -0.188 68.655 68.868 -0.041 0.000 0.864 329 T HN 0.559 nan 8.240 nan 0.000 0.444 330 E N 1.096 121.310 120.200 0.022 0.000 2.072 330 E HA -0.011 4.342 4.350 0.005 0.000 0.191 330 E C 2.256 178.868 176.600 0.019 0.000 0.985 330 E CA 1.248 57.659 56.400 0.017 0.000 0.801 330 E CB -0.436 29.267 29.700 0.005 0.000 0.750 330 E HN 0.651 nan 8.360 nan 0.000 0.452 331 E N 0.682 120.894 120.200 0.020 0.000 2.106 331 E HA -0.153 4.200 4.350 0.005 0.000 0.192 331 E C 1.267 177.880 176.600 0.022 0.000 0.984 331 E CA 1.252 57.663 56.400 0.017 0.000 0.806 331 E CB -0.142 29.567 29.700 0.014 0.000 0.750 331 E HN 0.147 nan 8.360 nan 0.000 0.458 332 D N 0.536 120.964 120.400 0.046 0.000 2.123 332 D HA -0.167 4.476 4.640 0.005 0.000 0.196 332 D C 1.694 177.994 176.300 0.000 0.000 0.992 332 D CA 1.228 55.255 54.000 0.046 0.000 0.833 332 D CB -0.183 40.694 40.800 0.128 0.000 0.954 332 D HN 0.417 nan 8.370 nan 0.000 0.455 333 E N 0.281 120.491 120.200 0.016 0.000 2.110 333 E HA -0.161 4.192 4.350 0.005 0.000 0.193 333 E C 2.186 178.771 176.600 -0.025 0.000 0.988 333 E CA 0.481 56.874 56.400 -0.012 0.000 0.804 333 E CB 0.022 29.728 29.700 0.010 0.000 0.745 333 E HN 0.158 nan 8.360 nan 0.000 0.458 334 R N 1.109 121.603 120.500 -0.011 0.000 2.075 334 R HA -0.103 4.240 4.340 0.005 0.000 0.232 334 R C 1.812 178.102 176.300 -0.017 0.000 1.126 334 R CA 1.661 57.755 56.100 -0.011 0.000 0.963 334 R CB -0.065 30.233 30.300 -0.004 0.000 0.858 334 R HN 0.171 nan 8.270 nan 0.000 0.435 335 N N -0.107 118.582 118.700 -0.018 0.000 2.188 335 N HA -0.162 4.580 4.740 0.005 0.000 0.184 335 N C 1.601 177.092 175.510 -0.031 0.000 1.018 335 N CA 0.753 53.795 53.050 -0.013 0.000 0.858 335 N CB -0.018 38.467 38.487 -0.004 0.000 0.989 335 N HN 0.079 nan 8.380 nan 0.000 0.426 336 L N 1.381 122.537 121.223 -0.111 0.000 2.056 336 L HA -0.068 4.275 4.340 0.005 0.000 0.207 336 L C 2.251 179.082 176.870 -0.066 0.000 1.078 336 L CA 1.410 56.112 54.840 -0.230 0.000 0.749 336 L CB -0.254 41.589 42.059 -0.361 0.000 0.901 336 L HN 0.058 nan 8.230 nan 0.000 0.433 337 R N -1.258 119.219 120.500 -0.039 0.000 2.096 337 R HA -0.114 4.228 4.340 0.005 0.000 0.235 337 R C 2.243 178.544 176.300 0.002 0.000 1.127 337 R CA 1.201 57.297 56.100 -0.007 0.000 0.968 337 R CB -0.484 29.807 30.300 -0.014 0.000 0.861 337 R HN 0.403 nan 8.270 nan 0.000 0.440 338 A N 0.623 123.442 122.820 -0.002 0.000 1.898 338 A HA -0.189 4.134 4.320 0.005 0.000 0.216 338 A C 1.935 179.504 177.584 -0.027 0.000 1.181 338 A CA 1.040 53.065 52.037 -0.021 0.000 0.620 338 A CB -0.612 18.376 19.000 -0.020 0.000 0.819 338 A HN 0.385 nan 8.150 nan 0.000 0.442 339 F N 1.370 121.244 119.950 -0.127 0.000 2.102 339 F HA -0.169 4.361 4.527 0.005 0.000 0.298 339 F C 2.438 178.143 175.800 -0.158 0.000 1.105 339 F CA 2.342 60.259 58.000 -0.137 0.000 1.239 339 F CB -0.594 38.333 39.000 -0.122 0.000 0.991 339 F HN 0.201 nan 8.300 nan 0.000 0.474 340 T N 0.201 114.802 114.554 0.080 0.000 2.746 340 T HA -0.200 4.153 4.350 0.005 0.000 0.267 340 T C 1.676 176.333 174.700 -0.072 0.000 1.039 340 T CA 1.837 63.985 62.100 0.079 0.000 1.142 340 T CB -0.356 68.642 68.868 0.217 0.000 0.866 340 T HN 0.413 nan 8.240 nan 0.000 0.444 341 E N 1.034 121.177 120.200 -0.095 0.000 2.110 341 E HA -0.033 4.319 4.350 0.005 0.000 0.193 341 E C 2.517 178.965 176.600 -0.254 0.000 0.988 341 E CA 0.927 57.250 56.400 -0.129 0.000 0.804 341 E CB -0.192 29.450 29.700 -0.097 0.000 0.745 341 E HN 0.487 nan 8.360 nan 0.000 0.458 342 A N 1.243 123.842 122.820 -0.369 0.000 1.873 342 A HA -0.155 4.168 4.320 0.005 0.000 0.215 342 A C 2.160 179.240 177.584 -0.839 0.000 1.186 342 A CA 1.080 52.742 52.037 -0.626 0.000 0.616 342 A CB -0.264 18.391 19.000 -0.575 0.000 0.823 342 A HN 0.095 nan 8.150 nan 0.000 0.442 343 M N -0.093 119.130 119.600 -0.629 0.000 2.108 343 M HA -0.124 4.359 4.480 0.005 0.000 0.261 343 M C 2.182 178.379 176.300 -0.173 0.000 1.066 343 M CA 2.065 57.127 55.300 -0.396 0.000 1.107 343 M CB -1.945 30.351 32.600 -0.506 0.000 1.356 343 M HN 0.455 nan 8.290 nan 0.000 0.406 344 T N 0.124 114.589 114.554 -0.147 0.000 2.746 344 T HA -0.123 4.230 4.350 0.005 0.000 0.267 344 T C 1.957 176.601 174.700 -0.093 0.000 1.039 344 T CA 1.152 63.216 62.100 -0.060 0.000 1.142 344 T CB -0.206 68.635 68.868 -0.044 0.000 0.866 344 T HN 0.385 nan 8.240 nan 0.000 0.444 345 R N 0.071 120.448 120.500 -0.205 0.000 2.120 345 R HA -0.068 4.274 4.340 0.005 0.000 0.234 345 R C 1.661 177.926 176.300 -0.057 0.000 1.123 345 R CA 1.124 57.121 56.100 -0.172 0.000 0.975 345 R CB -0.304 29.834 30.300 -0.269 0.000 0.866 345 R HN 0.444 nan 8.270 nan 0.000 0.446 346 Y N 0.130 120.385 120.300 -0.075 0.000 2.502 346 Y HA 0.109 4.661 4.550 0.005 0.000 0.295 346 Y C 0.802 176.660 175.900 -0.070 0.000 1.193 346 Y CA -0.488 57.556 58.100 -0.093 0.000 1.295 346 Y CB -0.268 38.160 38.460 -0.053 0.000 1.059 346 Y HN -0.060 nan 8.280 nan 0.000 0.514 347 S N 0.067 115.816 115.700 0.081 0.000 3.886 347 S HA -0.071 4.401 4.470 0.005 0.000 0.398 347 S C -0.033 174.594 174.600 0.044 0.000 0.931 347 S CA 0.467 58.697 58.200 0.050 0.000 1.217 347 S CB -1.386 61.826 63.200 0.020 0.000 0.874 347 S HN 0.731 nan 8.310 nan 0.000 0.521 348 A N 2.236 125.107 122.820 0.085 0.000 3.448 348 A HA 0.544 4.867 4.320 0.005 0.000 0.232 348 A C -2.296 175.431 177.584 0.238 0.000 1.018 348 A CA -0.574 51.554 52.037 0.152 0.000 0.996 348 A CB 0.864 19.999 19.000 0.225 0.000 1.283 348 A HN 0.454 nan 8.150 nan 0.000 0.586 349 P HA 0.265 nan 4.420 nan 0.000 0.269 349 P C -2.922 174.440 177.300 0.102 0.000 1.215 349 P CA -0.809 62.354 63.100 0.106 0.000 0.780 349 P CB 0.714 32.411 31.700 -0.005 0.000 0.898 350 P HA 0.135 nan 4.420 nan 0.000 0.286 350 P C 0.615 177.839 177.300 -0.128 0.000 1.261 350 P CA -0.049 62.946 63.100 -0.176 0.000 0.821 350 P CB 1.236 32.806 31.700 -0.217 0.000 1.013 351 G N 2.196 110.909 108.800 -0.146 0.000 2.624 351 G HA2 0.010 3.973 3.960 0.005 0.000 0.216 351 G HA3 0.010 3.973 3.960 0.005 0.000 0.216 351 G C -0.126 174.719 174.900 -0.092 0.000 1.274 351 G CA 0.173 45.218 45.100 -0.092 0.000 0.856 351 G HN 0.476 nan 8.290 nan 0.000 0.555 352 D N 2.364 122.705 120.400 -0.099 0.000 2.249 352 D HA 0.313 4.955 4.640 0.005 0.000 0.246 352 D C -2.208 174.036 176.300 -0.094 0.000 1.114 352 D CA -1.097 52.858 54.000 -0.075 0.000 0.854 352 D CB 1.611 42.378 40.800 -0.054 0.000 1.132 352 D HN 0.125 nan 8.370 nan 0.000 0.461 353 P HA 0.090 nan 4.420 nan 0.000 0.265 353 P C -2.349 174.933 177.300 -0.030 0.000 1.193 353 P CA -0.840 62.235 63.100 -0.043 0.000 0.765 353 P CB 0.016 31.704 31.700 -0.021 0.000 0.823 354 P HA 0.251 nan 4.420 nan 0.000 0.274 354 P C -0.512 176.762 177.300 -0.044 0.000 1.237 354 P CA -0.218 62.890 63.100 0.014 0.000 0.793 354 P CB 0.962 32.711 31.700 0.082 0.000 0.977 355 R N 0.416 120.902 120.500 -0.023 0.000 2.651 355 R HA 0.577 4.920 4.340 0.005 0.000 0.278 355 R C -2.870 173.413 176.300 -0.030 0.000 1.010 355 R CA -2.279 53.799 56.100 -0.035 0.000 0.896 355 R CB 1.216 31.517 30.300 0.001 0.000 1.211 355 R HN 0.230 nan 8.270 nan 0.000 0.456 356 P HA 0.036 nan 4.420 nan 0.000 0.268 356 P C -0.955 176.209 177.300 -0.227 0.000 1.204 356 P CA 0.175 63.183 63.100 -0.152 0.000 0.768 356 P CB 0.889 32.508 31.700 -0.135 0.000 0.842 357 E N 2.324 122.331 120.200 -0.322 0.000 2.248 357 E HA 0.215 4.568 4.350 0.005 0.000 0.267 357 E C -0.592 175.823 176.600 -0.309 0.000 0.877 357 E CA -0.483 55.794 56.400 -0.204 0.000 0.759 357 E CB 1.455 31.127 29.700 -0.047 0.000 1.182 357 E HN 0.462 nan 8.360 nan 0.000 0.418 358 Y N 0.003 120.428 120.300 0.209 0.000 2.660 358 Y HA 0.193 4.746 4.550 0.005 0.000 0.254 358 Y C 0.237 176.335 175.900 0.330 0.000 1.176 358 Y CA -0.441 57.852 58.100 0.322 0.000 1.195 358 Y CB 1.018 39.581 38.460 0.171 0.000 1.190 358 Y HN 0.229 nan 8.280 nan 0.000 0.535 359 D N 0.606 121.114 120.400 0.180 0.000 2.542 359 D HA 0.108 4.751 4.640 0.005 0.000 0.252 359 D C 0.615 176.682 176.300 -0.389 0.000 1.222 359 D CA -0.323 53.650 54.000 -0.045 0.000 0.895 359 D CB 1.691 42.464 40.800 -0.045 0.000 1.207 359 D HN 0.142 nan 8.370 nan 0.000 0.558 360 L N 4.354 125.078 121.223 -0.831 0.000 2.081 360 L HA -0.085 4.257 4.340 0.005 0.000 0.212 360 L C 1.869 178.433 176.870 -0.511 0.000 1.080 360 L CA 2.008 56.219 54.840 -1.048 0.000 0.754 360 L CB -0.424 40.811 42.059 -1.374 0.000 0.893 360 L HN 0.629 nan 8.230 nan 0.000 0.433 361 E N -1.032 118.955 120.200 -0.355 0.000 2.209 361 E HA -0.225 4.128 4.350 0.005 0.000 0.196 361 E C 1.659 178.124 176.600 -0.225 0.000 0.993 361 E CA 0.967 57.226 56.400 -0.235 0.000 0.819 361 E CB -0.017 29.572 29.700 -0.185 0.000 0.745 361 E HN 0.449 nan 8.360 nan 0.000 0.477 362 L N 0.673 121.742 121.223 -0.255 0.000 2.591 362 L HA 0.198 4.540 4.340 0.005 0.000 0.228 362 L C 0.339 177.135 176.870 -0.123 0.000 1.133 362 L CA 0.445 55.169 54.840 -0.195 0.000 0.880 362 L CB 0.152 42.100 42.059 -0.185 0.000 1.033 362 L HN 0.093 nan 8.230 nan 0.000 0.450 363 I N -0.245 120.231 120.570 -0.158 0.000 2.312 363 I HA 0.117 4.290 4.170 0.005 0.000 0.291 363 I C 0.083 176.159 176.117 -0.069 0.000 1.031 363 I CA 0.018 61.252 61.300 -0.111 0.000 1.293 363 I CB 0.853 38.758 38.000 -0.159 0.000 1.403 363 I HN -0.049 nan 8.210 nan 0.000 0.484 364 T N 4.872 119.409 114.554 -0.029 0.000 2.744 364 T HA 0.246 4.599 4.350 0.005 0.000 0.291 364 T C -0.106 174.594 174.700 -0.001 0.000 0.957 364 T CA -0.339 61.758 62.100 -0.006 0.000 1.002 364 T CB 0.969 69.842 68.868 0.007 0.000 0.919 364 T HN 0.570 nan 8.240 nan 0.000 0.468 365 S N 1.774 117.478 115.700 0.006 0.000 2.532 365 S HA 0.356 4.829 4.470 0.005 0.000 0.299 365 S C 0.468 175.075 174.600 0.012 0.000 1.105 365 S CA -0.616 57.584 58.200 -0.001 0.000 1.018 365 S CB 0.063 63.261 63.200 -0.003 0.000 1.021 365 S HN 0.972 nan 8.310 nan 0.000 0.483 366 c N 3.502 122.094 118.600 -0.014 0.000 4.028 366 c HA -0.149 4.423 4.570 0.005 0.000 0.300 366 c C 1.163 175.292 174.090 0.066 0.000 1.399 366 c CA 0.614 56.941 56.329 -0.005 0.000 2.051 366 c CB -3.391 39.099 42.510 -0.034 0.000 1.318 366 c HN 1.365 nan 8.230 nan 0.000 0.696 367 S N -2.002 113.731 115.700 0.054 0.000 3.382 367 S HA -0.180 4.293 4.470 0.005 0.000 0.293 367 S C 0.283 174.953 174.600 0.117 0.000 1.262 367 S CA 1.254 59.498 58.200 0.073 0.000 0.969 367 S CB -0.980 62.266 63.200 0.077 0.000 1.136 367 S HN 1.118 nan 8.310 nan 0.000 0.635 368 S N 1.294 117.066 115.700 0.121 0.000 2.685 368 S HA 0.788 5.261 4.470 0.005 0.000 0.282 368 S C -0.691 173.960 174.600 0.085 0.000 1.159 368 S CA -0.858 57.436 58.200 0.158 0.000 0.833 368 S CB 1.866 65.240 63.200 0.289 0.000 1.151 368 S HN 0.582 nan 8.310 nan 0.000 0.485 369 N N -0.746 118.000 118.700 0.077 0.000 2.494 369 N HA 0.473 5.216 4.740 0.005 0.000 0.270 369 N C -1.709 173.785 175.510 -0.028 0.000 1.285 369 N CA -0.543 52.511 53.050 0.007 0.000 0.812 369 N CB 1.131 39.614 38.487 -0.006 0.000 1.557 369 N HN 0.350 nan 8.380 nan 0.000 0.487 370 V N 0.419 120.281 119.914 -0.088 0.000 2.546 370 V HA 0.514 4.637 4.120 0.005 0.000 0.284 370 V C 0.419 176.408 176.094 -0.176 0.000 1.050 370 V CA -0.137 62.084 62.300 -0.132 0.000 0.981 370 V CB 0.999 32.749 31.823 -0.122 0.000 0.990 370 V HN 0.863 nan 8.190 nan 0.000 0.474 371 S N 2.706 118.205 115.700 -0.334 0.000 2.732 371 S HA 0.841 5.314 4.470 0.005 0.000 0.293 371 S C -1.322 173.118 174.600 -0.267 0.000 1.159 371 S CA -0.450 57.572 58.200 -0.298 0.000 0.847 371 S CB 2.074 65.066 63.200 -0.346 0.000 1.169 371 S HN 0.662 nan 8.310 nan 0.000 0.501 372 V N 0.611 120.477 119.914 -0.080 0.000 3.007 372 V HA 0.996 5.118 4.120 0.005 0.000 0.311 372 V C -0.648 175.442 176.094 -0.007 0.000 1.120 372 V CA 0.256 62.475 62.300 -0.135 0.000 0.980 372 V CB 1.520 33.157 31.823 -0.311 0.000 1.033 372 V HN 1.376 nan 8.190 nan 0.000 0.429 373 A N 4.349 127.071 122.820 -0.163 0.000 2.568 373 A HA 0.901 5.224 4.320 0.005 0.000 0.291 373 A C -2.199 175.135 177.584 -0.417 0.000 1.159 373 A CA -0.671 51.159 52.037 -0.345 0.000 0.679 373 A CB 1.504 20.130 19.000 -0.624 0.000 1.285 373 A HN 0.790 nan 8.150 nan 0.000 0.428 374 L N 1.088 121.967 121.223 -0.572 0.000 2.309 374 L HA 0.635 4.977 4.340 0.005 0.000 0.282 374 L C 1.090 177.641 176.870 -0.532 0.000 1.036 374 L CA 0.356 54.853 54.840 -0.571 0.000 0.806 374 L CB 1.135 42.757 42.059 -0.729 0.000 1.220 374 L HN 0.996 nan 8.230 nan 0.000 0.429 375 G N 2.900 111.548 108.800 -0.253 0.000 2.563 375 G HA2 0.394 4.357 3.960 0.005 0.000 0.283 375 G HA3 0.394 4.357 3.960 0.005 0.000 0.283 375 G C -1.820 173.113 174.900 0.054 0.000 1.309 375 G CA -0.646 44.393 45.100 -0.103 0.000 1.022 375 G HN 0.584 nan 8.290 nan 0.000 0.501 376 P HA -0.140 nan 4.420 nan 0.000 0.219 376 P C 1.140 178.485 177.300 0.075 0.000 1.146 376 P CA 1.221 64.377 63.100 0.094 0.000 0.808 376 P CB 0.260 31.989 31.700 0.048 0.000 0.779 377 Q N -0.742 119.087 119.800 0.049 0.000 2.319 377 Q HA 0.163 4.506 4.340 0.005 0.000 0.202 377 Q C 1.250 177.273 176.000 0.038 0.000 0.896 377 Q CA 0.949 56.773 55.803 0.034 0.000 0.942 377 Q CB -0.762 27.987 28.738 0.019 0.000 1.083 377 Q HN 0.274 nan 8.270 nan 0.000 0.510 378 G N 2.070 110.904 108.800 0.057 0.000 2.176 378 G HA2 -0.330 3.633 3.960 0.005 0.000 0.253 378 G HA3 -0.330 3.633 3.960 0.005 0.000 0.253 378 G C 0.087 174.972 174.900 -0.025 0.000 0.979 378 G CA 0.243 45.365 45.100 0.037 0.000 0.641 378 G HN 0.652 nan 8.290 nan 0.000 0.530 379 R N -0.009 120.469 120.500 -0.037 0.000 2.500 379 R HA 0.708 5.051 4.340 0.005 0.000 0.277 379 R C 0.264 176.498 176.300 -0.110 0.000 1.026 379 R CA -0.887 55.182 56.100 -0.050 0.000 1.058 379 R CB 1.015 31.302 30.300 -0.021 0.000 1.078 379 R HN 0.219 nan 8.270 nan 0.000 0.509 380 R N 1.492 121.920 120.500 -0.119 0.000 2.570 380 R HA 0.121 4.463 4.340 0.005 0.000 0.277 380 R C -0.256 175.871 176.300 -0.288 0.000 1.039 380 R CA 0.126 56.081 56.100 -0.241 0.000 1.065 380 R CB 0.439 30.606 30.300 -0.222 0.000 0.964 380 R HN 0.435 nan 8.270 nan 0.000 0.428 381 R N 3.245 123.502 120.500 -0.405 0.000 2.532 381 R HA 0.240 4.583 4.340 0.005 0.000 0.297 381 R C -1.150 174.938 176.300 -0.354 0.000 0.984 381 R CA -0.852 55.087 56.100 -0.269 0.000 0.884 381 R CB 1.376 31.583 30.300 -0.154 0.000 1.182 381 R HN 0.505 nan 8.270 nan 0.000 0.442 382 Y N 2.697 123.037 120.300 0.066 0.000 2.334 382 Y HA 0.407 4.959 4.550 0.005 0.000 0.328 382 Y C 0.337 176.328 175.900 0.152 0.000 1.130 382 Y CA -0.426 57.710 58.100 0.061 0.000 1.163 382 Y CB 1.141 39.591 38.460 -0.018 0.000 1.207 382 Y HN 0.536 nan 8.280 nan 0.000 0.471 383 Y N 0.191 120.571 120.300 0.132 0.000 2.670 383 Y HA 0.698 5.250 4.550 0.004 0.000 0.334 383 Y C -2.199 173.790 175.900 0.148 0.000 1.185 383 Y CA -1.845 56.324 58.100 0.115 0.000 1.053 383 Y CB 0.835 39.331 38.460 0.060 0.000 1.298 383 Y HN 0.465 nan 8.280 nan 0.000 0.459 384 L N 2.027 123.372 121.223 0.203 0.000 2.307 384 L HA 0.765 5.108 4.340 0.005 0.000 0.282 384 L C -0.044 177.073 176.870 0.411 0.000 1.051 384 L CA 0.445 55.400 54.840 0.192 0.000 0.804 384 L CB 1.445 43.642 42.059 0.230 0.000 1.197 384 L HN 1.029 nan 8.230 nan 0.000 0.431 385 T N 4.251 118.992 114.554 0.311 0.000 2.654 385 T HA 0.885 5.238 4.350 0.005 0.000 0.289 385 T C -1.327 173.491 174.700 0.197 0.000 1.062 385 T CA -0.499 61.838 62.100 0.395 0.000 1.041 385 T CB 1.096 70.200 68.868 0.393 0.000 1.417 385 T HN 0.886 nan 8.240 nan 0.000 0.510 386 R N 0.349 120.876 120.500 0.045 0.000 2.765 386 R HA 0.387 4.729 4.340 0.005 0.000 0.277 386 R C -1.655 174.441 176.300 -0.339 0.000 1.028 386 R CA -0.984 55.036 56.100 -0.133 0.000 0.860 386 R CB 0.200 30.377 30.300 -0.204 0.000 1.270 386 R HN 0.556 nan 8.270 nan 0.000 0.484 387 D N 2.124 122.344 120.400 -0.300 0.000 2.450 387 D HA 0.042 4.685 4.640 0.005 0.000 0.247 387 D C -1.349 174.567 176.300 -0.639 0.000 1.162 387 D CA -1.125 52.643 54.000 -0.386 0.000 0.879 387 D CB 1.234 41.895 40.800 -0.231 0.000 1.163 387 D HN 0.376 nan 8.370 nan 0.000 0.472 388 P HA -0.001 nan 4.420 nan 0.000 0.255 388 P C 1.118 178.081 177.300 -0.561 0.000 1.248 388 P CA 0.115 62.525 63.100 -1.150 0.000 0.807 388 P CB 0.370 31.183 31.700 -1.478 0.000 1.150 389 T N 0.109 114.446 114.554 -0.361 0.000 2.607 389 T HA -0.145 4.207 4.350 0.005 0.000 0.267 389 T C 1.823 176.439 174.700 -0.139 0.000 1.049 389 T CA 2.481 64.463 62.100 -0.197 0.000 1.162 389 T CB -1.248 67.545 68.868 -0.125 0.000 0.863 389 T HN 0.189 nan 8.240 nan 0.000 0.424 390 T N 2.458 116.940 114.554 -0.120 0.000 2.737 390 T HA -0.046 4.307 4.350 0.005 0.000 0.265 390 T C -0.539 174.105 174.700 -0.093 0.000 1.038 390 T CA 1.223 63.276 62.100 -0.080 0.000 1.144 390 T CB -1.163 67.694 68.868 -0.020 0.000 0.866 390 T HN 0.408 nan 8.240 nan 0.000 0.434 391 P HA 0.038 nan 4.420 nan 0.000 0.218 391 P C 1.444 178.788 177.300 0.073 0.000 1.149 391 P CA 1.017 64.125 63.100 0.015 0.000 0.817 391 P CB -0.206 31.521 31.700 0.045 0.000 0.785 392 I N -0.332 120.229 120.570 -0.015 0.000 2.406 392 I HA -0.123 4.050 4.170 0.005 0.000 0.249 392 I C 2.537 178.668 176.117 0.023 0.000 1.122 392 I CA 1.038 62.348 61.300 0.017 0.000 1.431 392 I CB -0.722 37.238 38.000 -0.067 0.000 1.087 392 I HN -0.114 nan 8.210 nan 0.000 0.424 393 A N 1.086 123.904 122.820 -0.004 0.000 1.933 393 A HA -0.176 4.146 4.320 0.005 0.000 0.218 393 A C 2.366 179.993 177.584 0.072 0.000 1.175 393 A CA 1.421 53.471 52.037 0.022 0.000 0.628 393 A CB -0.473 18.514 19.000 -0.021 0.000 0.814 393 A HN 0.330 nan 8.150 nan 0.000 0.444 394 R N -0.793 119.733 120.500 0.043 0.000 2.153 394 R HA 0.108 4.451 4.340 0.005 0.000 0.218 394 R C 2.347 178.803 176.300 0.260 0.000 1.072 394 R CA 0.841 56.995 56.100 0.089 0.000 0.990 394 R CB -0.283 30.014 30.300 -0.005 0.000 0.889 394 R HN 0.494 nan 8.270 nan 0.000 0.452 395 A N 1.222 124.212 122.820 0.282 0.000 1.929 395 A HA -0.006 4.317 4.320 0.005 0.000 0.216 395 A C 2.296 180.053 177.584 0.288 0.000 1.176 395 A CA 1.416 53.724 52.037 0.452 0.000 0.628 395 A CB -0.375 18.933 19.000 0.514 0.000 0.816 395 A HN 0.338 nan 8.150 nan 0.000 0.444 396 A N -1.605 121.295 122.820 0.133 0.000 1.969 396 A HA -0.113 4.210 4.320 0.005 0.000 0.218 396 A C 2.032 179.711 177.584 0.158 0.000 1.169 396 A CA 1.242 53.310 52.037 0.052 0.000 0.635 396 A CB -0.631 18.383 19.000 0.024 0.000 0.810 396 A HN 0.842 nan 8.150 nan 0.000 0.445 397 W N 0.939 122.270 121.300 0.052 0.000 2.481 397 W HA 0.001 4.664 4.660 0.004 0.000 0.293 397 W C 0.975 177.556 176.519 0.103 0.000 1.201 397 W CA 1.397 58.777 57.345 0.059 0.000 1.328 397 W CB -0.227 29.252 29.460 0.030 0.000 1.112 397 W HN 0.460 nan 8.180 nan 0.000 0.546 398 E N -0.062 120.426 120.200 0.480 0.000 2.505 398 E HA -0.073 4.280 4.350 0.005 0.000 0.197 398 E C 1.342 178.139 176.600 0.328 0.000 1.111 398 E CA 0.687 57.350 56.400 0.438 0.000 0.887 398 E CB 0.160 30.167 29.700 0.512 0.000 0.913 398 E HN 0.070 nan 8.360 nan 0.000 0.517 399 T N -1.042 113.631 114.554 0.198 0.000 2.990 399 T HA 0.037 4.389 4.350 0.005 0.000 0.249 399 T C 1.603 176.279 174.700 -0.040 0.000 1.039 399 T CA 0.082 62.241 62.100 0.098 0.000 1.036 399 T CB 0.614 69.542 68.868 0.101 0.000 0.994 399 T HN 0.002 nan 8.240 nan 0.000 0.489 400 V N 0.966 120.832 119.914 -0.080 0.000 3.565 400 V HA 0.284 4.407 4.120 0.005 0.000 0.260 400 V C 1.028 177.015 176.094 -0.179 0.000 1.231 400 V CA 0.401 62.596 62.300 -0.174 0.000 1.100 400 V CB -0.006 31.675 31.823 -0.235 0.000 0.807 400 V HN 0.152 nan 8.190 nan 0.000 0.454 401 R N 0.419 120.876 120.500 -0.072 0.000 2.711 401 R HA 0.205 4.548 4.340 0.005 0.000 0.350 401 R C 0.074 176.557 176.300 0.306 0.000 1.146 401 R CA -0.377 55.776 56.100 0.088 0.000 1.190 401 R CB -0.673 29.673 30.300 0.075 0.000 1.312 401 R HN 0.821 nan 8.270 nan 0.000 0.635 402 H N -0.133 119.020 119.070 0.138 0.000 3.645 402 H HA 0.024 4.582 4.556 0.005 0.000 0.200 402 H C 0.190 175.613 175.328 0.158 0.000 0.886 402 H CA -0.068 56.091 56.048 0.184 0.000 1.359 402 H CB -0.224 29.637 29.762 0.164 0.000 1.576 402 H HN 0.154 nan 8.280 nan 0.000 0.597 403 S N 2.646 118.512 115.700 0.277 0.000 2.596 403 S HA 0.059 4.531 4.470 0.005 0.000 0.260 403 S C -1.267 173.372 174.600 0.064 0.000 1.336 403 S CA -1.156 57.133 58.200 0.148 0.000 0.993 403 S CB 1.208 64.498 63.200 0.151 0.000 0.923 403 S HN 0.375 nan 8.310 nan 0.000 0.567 404 P HA 0.010 nan 4.420 nan 0.000 0.216 404 P C 0.276 177.544 177.300 -0.053 0.000 1.150 404 P CA 0.704 63.761 63.100 -0.072 0.000 0.837 404 P CB 0.066 31.672 31.700 -0.157 0.000 0.786 405 V N 0.428 120.324 119.914 -0.031 0.000 2.417 405 V HA 0.341 4.464 4.120 0.005 0.000 0.291 405 V C -0.713 175.393 176.094 0.019 0.000 1.024 405 V CA -0.916 61.363 62.300 -0.036 0.000 0.861 405 V CB 1.201 32.987 31.823 -0.061 0.000 0.985 405 V HN -0.065 nan 8.190 nan 0.000 0.436 406 N N 3.800 122.487 118.700 -0.022 0.000 2.466 406 N HA 0.370 5.113 4.740 0.005 0.000 0.294 406 N C 0.564 176.019 175.510 -0.092 0.000 1.129 406 N CA 0.226 53.242 53.050 -0.056 0.000 0.931 406 N CB 2.066 40.316 38.487 -0.395 0.000 1.193 406 N HN 0.807 nan 8.380 nan 0.000 0.500 407 S N -0.291 115.403 115.700 -0.010 0.000 2.539 407 S HA 0.011 4.484 4.470 0.005 0.000 0.226 407 S C 1.580 176.198 174.600 0.029 0.000 1.054 407 S CA -0.614 57.614 58.200 0.048 0.000 0.910 407 S CB -0.255 63.012 63.200 0.112 0.000 0.818 407 S HN 0.807 nan 8.310 nan 0.000 0.490 408 W N 1.954 123.236 121.300 -0.030 0.000 2.358 408 W HA 0.095 4.758 4.660 0.004 0.000 0.303 408 W C 1.642 178.019 176.519 -0.237 0.000 1.208 408 W CA 0.174 57.433 57.345 -0.143 0.000 1.274 408 W CB -1.077 28.085 29.460 -0.496 0.000 1.138 408 W HN 0.306 nan 8.180 nan 0.000 0.515 409 L N 1.832 122.334 121.223 -1.203 0.000 2.046 409 L HA -0.062 4.281 4.340 0.005 0.000 0.208 409 L C 2.774 179.200 176.870 -0.740 0.000 1.077 409 L CA 2.224 56.371 54.840 -1.155 0.000 0.747 409 L CB -1.103 40.138 42.059 -1.364 0.000 0.896 409 L HN 0.102 nan 8.230 nan 0.000 0.432 410 G N -0.513 107.986 108.800 -0.501 0.000 2.418 410 G HA2 -0.297 3.665 3.960 0.005 0.000 0.217 410 G HA3 -0.297 3.665 3.960 0.005 0.000 0.217 410 G C 1.333 176.156 174.900 -0.128 0.000 1.158 410 G CA 0.728 45.650 45.100 -0.297 0.000 0.771 410 G HN 0.359 nan 8.290 nan 0.000 0.545 411 N N 0.568 119.298 118.700 0.050 0.000 2.188 411 N HA -0.020 4.723 4.740 0.005 0.000 0.184 411 N C 2.251 177.831 175.510 0.116 0.000 1.018 411 N CA 0.657 53.869 53.050 0.271 0.000 0.858 411 N CB -0.149 38.602 38.487 0.439 0.000 0.989 411 N HN 0.334 nan 8.380 nan 0.000 0.426 412 I N 0.937 121.502 120.570 -0.007 0.000 2.226 412 I HA -0.218 3.955 4.170 0.005 0.000 0.245 412 I C 1.979 178.019 176.117 -0.128 0.000 1.100 412 I CA 0.920 62.189 61.300 -0.052 0.000 1.374 412 I CB -0.114 37.893 38.000 0.011 0.000 1.057 412 I HN 0.050 nan 8.210 nan 0.000 0.413 413 I N 0.032 120.476 120.570 -0.210 0.000 2.233 413 I HA -0.284 3.889 4.170 0.005 0.000 0.243 413 I C 2.648 178.717 176.117 -0.080 0.000 1.093 413 I CA 1.263 62.449 61.300 -0.189 0.000 1.380 413 I CB -0.389 37.389 38.000 -0.370 0.000 1.067 413 I HN 0.277 nan 8.210 nan 0.000 0.413 414 Q N 0.517 120.217 119.800 -0.166 0.000 2.167 414 Q HA -0.160 4.183 4.340 0.005 0.000 0.202 414 Q C 0.788 176.552 176.000 -0.394 0.000 0.970 414 Q CA 1.544 57.184 55.803 -0.271 0.000 0.855 414 Q CB 0.162 28.626 28.738 -0.458 0.000 0.911 414 Q HN 0.576 nan 8.270 nan 0.000 0.438 415 Y N -1.145 119.102 120.300 -0.089 0.000 2.751 415 Y HA 0.410 4.962 4.550 0.004 0.000 0.289 415 Y C 1.282 176.887 175.900 -0.491 0.000 1.110 415 Y CA -0.184 57.767 58.100 -0.249 0.000 1.251 415 Y CB 0.321 38.591 38.460 -0.318 0.000 1.178 415 Y HN 0.177 nan 8.280 nan 0.000 0.540 416 A N 1.655 124.217 122.820 -0.429 0.000 1.948 416 A HA -0.169 4.154 4.320 0.005 0.000 0.220 416 A C -0.318 176.982 177.584 -0.472 0.000 1.177 416 A CA 1.611 53.383 52.037 -0.443 0.000 0.636 416 A CB -1.374 17.366 19.000 -0.433 0.000 0.815 416 A HN 0.279 nan 8.150 nan 0.000 0.449 417 P HA 0.028 nan 4.420 nan 0.000 0.249 417 P C 0.506 177.519 177.300 -0.478 0.000 1.229 417 P CA 1.036 63.856 63.100 -0.465 0.000 0.788 417 P CB -0.678 30.756 31.700 -0.442 0.000 1.072 418 T N -2.516 111.759 114.554 -0.465 0.000 2.898 418 T HA 0.173 4.526 4.350 0.005 0.000 0.301 418 T C 1.302 175.598 174.700 -0.673 0.000 1.049 418 T CA -0.607 61.193 62.100 -0.499 0.000 1.095 418 T CB 0.874 69.317 68.868 -0.709 0.000 0.976 418 T HN -0.121 nan 8.240 nan 0.000 0.539 419 I N 1.490 121.564 120.570 -0.827 0.000 2.546 419 I HA -0.008 4.165 4.170 0.005 0.000 0.255 419 I C 2.009 177.810 176.117 -0.526 0.000 1.163 419 I CA 0.787 61.530 61.300 -0.928 0.000 1.457 419 I CB -0.128 37.095 38.000 -1.295 0.000 1.092 419 I HN 0.867 nan 8.210 nan 0.000 0.434 420 W N -0.266 120.804 121.300 -0.384 0.000 2.436 420 W HA -0.003 4.660 4.660 0.004 0.000 0.284 420 W C 1.782 178.159 176.519 -0.236 0.000 1.225 420 W CA 0.455 57.620 57.345 -0.299 0.000 1.271 420 W CB -1.470 27.845 29.460 -0.242 0.000 1.114 420 W HN -0.065 nan 8.180 nan 0.000 0.559 421 V N 2.365 121.855 119.914 -0.706 0.000 2.379 421 V HA -0.190 3.933 4.120 0.005 0.000 0.245 421 V C 2.891 178.828 176.094 -0.262 0.000 1.044 421 V CA 1.800 63.806 62.300 -0.491 0.000 1.036 421 V CB -0.613 30.804 31.823 -0.676 0.000 0.664 421 V HN 0.049 nan 8.190 nan 0.000 0.453 422 R N -0.652 119.623 120.500 -0.376 0.000 2.075 422 R HA -0.032 4.310 4.340 0.005 0.000 0.232 422 R C 2.203 178.373 176.300 -0.217 0.000 1.126 422 R CA 1.450 57.357 56.100 -0.322 0.000 0.963 422 R CB -0.281 29.676 30.300 -0.572 0.000 0.858 422 R HN 0.442 nan 8.270 nan 0.000 0.435 423 M N -0.366 119.010 119.600 -0.373 0.000 2.357 423 M HA -0.047 4.436 4.480 0.005 0.000 0.266 423 M C 1.996 178.300 176.300 0.007 0.000 1.095 423 M CA 1.025 56.233 55.300 -0.153 0.000 1.156 423 M CB 0.359 32.783 32.600 -0.294 0.000 1.365 423 M HN -0.054 nan 8.290 nan 0.000 0.447 424 V N -0.055 119.702 119.914 -0.262 0.000 2.602 424 V HA -0.034 4.089 4.120 0.005 0.000 0.235 424 V C 2.131 178.038 176.094 -0.311 0.000 1.087 424 V CA 0.665 62.555 62.300 -0.684 0.000 1.117 424 V CB -0.574 30.759 31.823 -0.818 0.000 0.820 424 V HN 0.337 nan 8.190 nan 0.000 0.490 425 L N -0.512 120.694 121.223 -0.027 0.000 2.012 425 L HA -0.227 4.116 4.340 0.005 0.000 0.210 425 L C 2.615 179.759 176.870 0.458 0.000 1.073 425 L CA 1.960 56.968 54.840 0.280 0.000 0.748 425 L CB -0.563 41.720 42.059 0.373 0.000 0.891 425 L HN 0.329 nan 8.230 nan 0.000 0.431 426 M N -0.877 118.956 119.600 0.388 0.000 2.086 426 M HA -0.171 4.312 4.480 0.005 0.000 0.261 426 M C 2.335 179.124 176.300 0.814 0.000 1.067 426 M CA 1.957 57.609 55.300 0.587 0.000 1.116 426 M CB -0.702 32.101 32.600 0.339 0.000 1.348 426 M HN 0.249 nan 8.290 nan 0.000 0.407 427 T N -0.852 114.141 114.554 0.733 0.000 2.652 427 T HA -0.236 4.117 4.350 0.005 0.000 0.267 427 T C 1.758 176.759 174.700 0.502 0.000 1.039 427 T CA 1.632 64.167 62.100 0.726 0.000 1.153 427 T CB -0.656 68.656 68.868 0.740 0.000 0.863 427 T HN 0.479 nan 8.240 nan 0.000 0.428 428 H N 0.054 119.297 119.070 0.289 0.000 2.293 428 H HA -0.079 4.480 4.556 0.004 0.000 0.300 428 H C 2.093 177.311 175.328 -0.183 0.000 1.082 428 H CA 1.690 57.768 56.048 0.050 0.000 1.308 428 H CB -0.365 29.270 29.762 -0.213 0.000 1.375 428 H HN 0.359 nan 8.280 nan 0.000 0.495 429 F N -0.133 119.770 119.950 -0.078 0.000 2.234 429 F HA -0.091 4.439 4.527 0.005 0.000 0.299 429 F C 2.437 178.083 175.800 -0.257 0.000 1.087 429 F CA 0.659 58.429 58.000 -0.385 0.000 1.340 429 F CB -0.653 38.001 39.000 -0.576 0.000 1.031 429 F HN 0.103 nan 8.300 nan 0.000 0.500 430 F N -0.767 119.302 119.950 0.198 0.000 2.325 430 F HA -0.141 4.389 4.527 0.005 0.000 0.299 430 F C 2.687 178.509 175.800 0.038 0.000 1.090 430 F CA 1.316 59.416 58.000 0.166 0.000 1.392 430 F CB -0.865 38.292 39.000 0.262 0.000 1.053 430 F HN -0.099 nan 8.300 nan 0.000 0.521 431 S N 0.114 115.892 115.700 0.129 0.000 2.368 431 S HA -0.114 4.359 4.470 0.005 0.000 0.224 431 S C 2.186 176.742 174.600 -0.074 0.000 1.029 431 S CA 1.002 59.209 58.200 0.011 0.000 0.988 431 S CB -0.275 62.919 63.200 -0.010 0.000 0.838 431 S HN 0.153 nan 8.310 nan 0.000 0.462 432 I N 1.817 122.262 120.570 -0.208 0.000 2.252 432 I HA -0.103 4.070 4.170 0.005 0.000 0.245 432 I C 2.290 178.358 176.117 -0.082 0.000 1.102 432 I CA 1.114 62.283 61.300 -0.219 0.000 1.385 432 I CB -1.388 36.370 38.000 -0.403 0.000 1.064 432 I HN 0.360 nan 8.210 nan 0.000 0.414 433 L N -0.436 120.763 121.223 -0.041 0.000 2.046 433 L HA -0.218 4.125 4.340 0.005 0.000 0.208 433 L C 2.665 179.566 176.870 0.050 0.000 1.077 433 L CA 1.376 56.231 54.840 0.026 0.000 0.747 433 L CB -0.382 41.696 42.059 0.032 0.000 0.896 433 L HN 0.206 nan 8.230 nan 0.000 0.432 434 M N -1.096 118.539 119.600 0.059 0.000 2.254 434 M HA -0.116 4.367 4.480 0.005 0.000 0.265 434 M C 2.457 178.770 176.300 0.022 0.000 1.066 434 M CA 1.463 56.795 55.300 0.053 0.000 1.123 434 M CB -0.360 32.274 32.600 0.057 0.000 1.388 434 M HN 0.296 nan 8.290 nan 0.000 0.425 435 A N 0.133 122.953 122.820 0.000 0.000 1.898 435 A HA -0.174 4.149 4.320 0.005 0.000 0.216 435 A C 1.962 179.545 177.584 -0.000 0.000 1.181 435 A CA 1.369 53.399 52.037 -0.011 0.000 0.620 435 A CB -0.528 18.451 19.000 -0.035 0.000 0.819 435 A HN 0.547 nan 8.150 nan 0.000 0.442 436 Q N -1.637 118.167 119.800 0.008 0.000 2.389 436 Q HA -0.021 4.322 4.340 0.005 0.000 0.204 436 Q C -0.347 175.675 176.000 0.037 0.000 0.944 436 Q CA 0.411 56.230 55.803 0.026 0.000 0.908 436 Q CB 0.258 29.023 28.738 0.044 0.000 1.002 436 Q HN 0.576 nan 8.270 nan 0.000 0.493 437 D N 0.717 121.140 120.400 0.038 0.000 2.716 437 D HA -0.112 4.531 4.640 0.005 0.000 0.239 437 D C -0.476 175.856 176.300 0.053 0.000 1.125 437 D CA 1.328 55.354 54.000 0.043 0.000 0.681 437 D CB -1.006 39.814 40.800 0.033 0.000 1.070 437 D HN 0.471 nan 8.370 nan 0.000 0.432 438 T N -2.682 111.911 114.554 0.065 0.000 3.442 438 T HA 0.336 4.688 4.350 0.005 0.000 0.295 438 T C 2.068 176.819 174.700 0.085 0.000 1.007 438 T CA -0.402 61.743 62.100 0.074 0.000 0.962 438 T CB -0.112 68.806 68.868 0.084 0.000 1.187 438 T HN 0.157 nan 8.240 nan 0.000 0.490 439 L N 1.860 123.138 121.223 0.091 0.000 2.013 439 L HA -0.113 4.230 4.340 0.005 0.000 0.212 439 L C 2.563 179.498 176.870 0.108 0.000 1.073 439 L CA 2.182 57.091 54.840 0.115 0.000 0.753 439 L CB -0.362 41.784 42.059 0.145 0.000 0.890 439 L HN 0.491 nan 8.230 nan 0.000 0.432 440 D N -0.978 119.475 120.400 0.088 0.000 2.363 440 D HA -0.156 4.487 4.640 0.005 0.000 0.220 440 D C 1.126 177.466 176.300 0.067 0.000 0.994 440 D CA -0.002 54.044 54.000 0.076 0.000 0.890 440 D CB -0.327 40.509 40.800 0.061 0.000 0.906 440 D HN 0.342 nan 8.370 nan 0.000 0.530 441 Q N 0.813 120.655 119.800 0.070 0.000 2.274 441 Q HA 0.002 4.344 4.340 0.005 0.000 0.280 441 Q C -0.264 175.775 176.000 0.066 0.000 1.047 441 Q CA -0.165 55.676 55.803 0.064 0.000 0.907 441 Q CB 0.308 29.087 28.738 0.068 0.000 1.171 441 Q HN 0.162 nan 8.270 nan 0.000 0.381 442 N N 3.796 122.527 118.700 0.052 0.000 2.518 442 N HA 0.192 4.935 4.740 0.005 0.000 0.266 442 N C -0.808 174.731 175.510 0.047 0.000 1.196 442 N CA 0.114 53.194 53.050 0.049 0.000 0.947 442 N CB 0.591 39.101 38.487 0.038 0.000 1.098 442 N HN 0.477 nan 8.380 nan 0.000 0.450 443 L N 1.566 122.816 121.223 0.046 0.000 2.333 443 L HA 0.392 4.735 4.340 0.005 0.000 0.263 443 L C -0.345 176.534 176.870 0.016 0.000 1.014 443 L CA -0.809 54.050 54.840 0.031 0.000 0.820 443 L CB 2.038 44.111 42.059 0.023 0.000 1.352 443 L HN 0.461 nan 8.230 nan 0.000 0.421 444 N N 1.415 120.099 118.700 -0.026 0.000 2.469 444 N HA 0.497 5.240 4.740 0.005 0.000 0.253 444 N C -1.188 174.267 175.510 -0.091 0.000 0.970 444 N CA -0.490 52.506 53.050 -0.090 0.000 0.940 444 N CB 1.214 39.635 38.487 -0.111 0.000 1.128 444 N HN 0.321 nan 8.380 nan 0.000 0.503 445 F N -0.060 119.786 119.950 -0.173 0.000 2.557 445 F HA 0.555 5.085 4.527 0.005 0.000 0.336 445 F C -0.076 175.648 175.800 -0.127 0.000 1.058 445 F CA -1.200 56.667 58.000 -0.222 0.000 0.988 445 F CB 1.080 39.889 39.000 -0.317 0.000 1.275 445 F HN 0.187 nan 8.300 nan 0.000 0.488 446 E N 2.684 122.925 120.200 0.068 0.000 2.114 446 E HA 0.341 4.694 4.350 0.005 0.000 0.266 446 E C -1.173 175.509 176.600 0.137 0.000 0.896 446 E CA -0.904 55.478 56.400 -0.029 0.000 0.750 446 E CB 1.321 31.019 29.700 -0.004 0.000 1.121 446 E HN 0.755 nan 8.360 nan 0.000 0.413 447 M N 3.442 123.055 119.600 0.022 0.000 2.219 447 M HA 0.190 4.673 4.480 0.005 0.000 0.280 447 M C 0.128 176.451 176.300 0.038 0.000 1.189 447 M CA -0.044 55.273 55.300 0.028 0.000 1.010 447 M CB 0.235 32.929 32.600 0.156 0.000 1.422 447 M HN 0.542 nan 8.290 nan 0.000 0.504 448 Y N -0.311 120.008 120.300 0.031 0.000 2.153 448 Y HA 0.158 4.711 4.550 0.004 0.000 0.289 448 Y C 2.020 177.858 175.900 -0.104 0.000 1.127 448 Y CA 1.382 59.460 58.100 -0.037 0.000 1.131 448 Y CB -1.494 36.942 38.460 -0.040 0.000 0.995 448 Y HN 0.724 nan 8.280 nan 0.000 0.505 449 G N -1.477 107.337 108.800 0.025 0.000 3.088 449 G HA2 0.271 4.233 3.960 0.005 0.000 0.217 449 G HA3 0.271 4.233 3.960 0.005 0.000 0.217 449 G C -0.299 174.534 174.900 -0.112 0.000 1.159 449 G CA 0.175 45.244 45.100 -0.051 0.000 0.760 449 G HN 0.194 nan 8.290 nan 0.000 0.550 450 S N -0.670 114.890 115.700 -0.232 0.000 2.592 450 S HA 0.332 4.805 4.470 0.005 0.000 0.275 450 S C -0.684 173.358 174.600 -0.931 0.000 1.169 450 S CA -0.543 57.342 58.200 -0.525 0.000 0.958 450 S CB 2.281 65.149 63.200 -0.555 0.000 1.095 450 S HN 0.015 nan 8.310 nan 0.000 0.471 451 V N 4.077 123.554 119.914 -0.727 0.000 2.530 451 V HA 0.402 4.525 4.120 0.005 0.000 0.282 451 V C -0.889 174.664 176.094 -0.901 0.000 1.048 451 V CA 0.182 62.072 62.300 -0.684 0.000 0.997 451 V CB -0.073 31.525 31.823 -0.376 0.000 0.987 451 V HN 0.804 nan 8.190 nan 0.000 0.477 452 Y N 1.839 121.753 120.300 -0.643 0.000 2.630 452 Y HA 0.656 5.210 4.550 0.005 0.000 0.337 452 Y C 0.377 175.955 175.900 -0.537 0.000 1.051 452 Y CA -1.015 56.726 58.100 -0.597 0.000 1.121 452 Y CB 2.017 40.061 38.460 -0.692 0.000 1.299 452 Y HN 0.503 nan 8.280 nan 0.000 0.498 453 S N 0.791 116.451 115.700 -0.067 0.000 2.532 453 S HA 0.821 5.294 4.470 0.005 0.000 0.299 453 S C -1.714 172.939 174.600 0.090 0.000 1.105 453 S CA -0.468 57.728 58.200 -0.007 0.000 1.018 453 S CB 1.042 64.237 63.200 -0.009 0.000 1.021 453 S HN 0.665 nan 8.310 nan 0.000 0.483 454 V N 3.199 123.195 119.914 0.136 0.000 3.216 454 V HA 0.802 4.924 4.120 0.005 0.000 0.302 454 V C -0.818 175.323 176.094 0.078 0.000 1.286 454 V CA -0.503 61.873 62.300 0.126 0.000 1.048 454 V CB 2.287 34.226 31.823 0.194 0.000 1.081 454 V HN 0.888 nan 8.190 nan 0.000 0.442 455 S N 3.684 119.421 115.700 0.063 0.000 2.462 455 S HA 0.593 5.066 4.470 0.005 0.000 0.294 455 S C -1.921 172.720 174.600 0.069 0.000 1.144 455 S CA -1.297 56.941 58.200 0.063 0.000 1.088 455 S CB 1.709 64.947 63.200 0.062 0.000 1.009 455 S HN 0.684 nan 8.310 nan 0.000 0.484 456 P HA -0.090 nan 4.420 nan 0.000 0.217 456 P C 0.974 178.405 177.300 0.219 0.000 1.148 456 P CA 0.774 63.924 63.100 0.082 0.000 0.828 456 P CB 0.106 31.805 31.700 -0.002 0.000 0.783 457 L N -0.993 120.344 121.223 0.190 0.000 2.465 457 L HA -0.082 4.261 4.340 0.005 0.000 0.224 457 L C 1.287 178.227 176.870 0.117 0.000 1.145 457 L CA 1.732 56.684 54.840 0.186 0.000 0.834 457 L CB -1.119 41.018 42.059 0.129 0.000 0.944 457 L HN -0.058 nan 8.230 nan 0.000 0.451 458 D N -1.505 118.954 120.400 0.099 0.000 2.349 458 D HA 0.079 4.722 4.640 0.005 0.000 0.214 458 D C 2.225 178.567 176.300 0.071 0.000 1.063 458 D CA 0.173 54.209 54.000 0.061 0.000 0.847 458 D CB 0.339 41.166 40.800 0.046 0.000 0.933 458 D HN 0.226 nan 8.370 nan 0.000 0.513 459 L N 1.572 122.868 121.223 0.121 0.000 2.042 459 L HA -0.122 4.221 4.340 0.005 0.000 0.210 459 L C -0.389 176.576 176.870 0.159 0.000 1.076 459 L CA 1.442 56.365 54.840 0.140 0.000 0.749 459 L CB -1.517 40.688 42.059 0.242 0.000 0.893 459 L HN 0.080 nan 8.230 nan 0.000 0.432 460 P HA -0.180 nan 4.420 nan 0.000 0.217 460 P C 1.322 178.734 177.300 0.187 0.000 1.150 460 P CA 1.982 65.159 63.100 0.130 0.000 0.832 460 P CB 0.055 31.632 31.700 -0.205 0.000 0.787 461 A N -0.108 122.748 122.820 0.059 0.000 1.897 461 A HA -0.092 4.231 4.320 0.005 0.000 0.215 461 A C 2.384 180.012 177.584 0.073 0.000 1.181 461 A CA 1.073 53.141 52.037 0.052 0.000 0.620 461 A CB -1.462 17.541 19.000 0.004 0.000 0.821 461 A HN 0.091 nan 8.150 nan 0.000 0.443 462 I N -0.269 120.340 120.570 0.065 0.000 2.226 462 I HA -0.254 3.918 4.170 0.005 0.000 0.245 462 I C 2.259 178.409 176.117 0.056 0.000 1.100 462 I CA 1.323 62.645 61.300 0.036 0.000 1.374 462 I CB -0.306 37.702 38.000 0.014 0.000 1.057 462 I HN 0.302 nan 8.210 nan 0.000 0.413 463 I N 0.432 121.077 120.570 0.124 0.000 2.252 463 I HA -0.272 3.900 4.170 0.005 0.000 0.245 463 I C 2.614 178.759 176.117 0.046 0.000 1.102 463 I CA 1.318 62.694 61.300 0.127 0.000 1.385 463 I CB -0.382 37.712 38.000 0.158 0.000 1.064 463 I HN 0.292 nan 8.210 nan 0.000 0.414 464 E N 1.358 121.623 120.200 0.108 0.000 2.051 464 E HA -0.311 4.042 4.350 0.005 0.000 0.192 464 E C 2.296 178.908 176.600 0.020 0.000 0.991 464 E CA 1.404 57.842 56.400 0.064 0.000 0.799 464 E CB 0.011 29.843 29.700 0.221 0.000 0.748 464 E HN 0.197 nan 8.360 nan 0.000 0.449 465 R N 0.734 121.247 120.500 0.022 0.000 2.120 465 R HA -0.057 4.286 4.340 0.005 0.000 0.234 465 R C 2.164 178.424 176.300 -0.067 0.000 1.123 465 R CA 1.264 57.355 56.100 -0.015 0.000 0.975 465 R CB -0.625 29.666 30.300 -0.015 0.000 0.866 465 R HN 0.358 nan 8.270 nan 0.000 0.446 466 L N -1.196 119.969 121.223 -0.097 0.000 2.127 466 L HA 0.025 4.367 4.340 0.005 0.000 0.203 466 L C 1.078 177.692 176.870 -0.426 0.000 1.080 466 L CA 1.296 55.980 54.840 -0.259 0.000 0.768 466 L CB 0.043 41.931 42.059 -0.285 0.000 0.924 466 L HN 0.378 nan 8.230 nan 0.000 0.444 467 H N -1.395 117.607 119.070 -0.113 0.000 2.893 467 H HA 0.397 4.955 4.556 0.005 0.000 0.270 467 H C 0.549 175.792 175.328 -0.141 0.000 1.095 467 H CA 0.334 56.306 56.048 -0.127 0.000 1.186 467 H CB 0.745 30.404 29.762 -0.172 0.000 1.562 467 H HN 0.325 nan 8.280 nan 0.000 0.536 468 G N 0.533 109.308 108.800 -0.041 0.000 2.781 468 G HA2 -0.254 3.709 3.960 0.005 0.000 0.683 468 G HA3 -0.254 3.709 3.960 0.005 0.000 0.683 468 G C 0.592 175.412 174.900 -0.133 0.000 1.390 468 G CA -0.246 44.825 45.100 -0.049 0.000 0.850 468 G HN 0.257 nan 8.290 nan 0.000 0.557 469 L N 0.215 121.414 121.223 -0.041 0.000 2.349 469 L HA -0.065 4.278 4.340 0.005 0.000 0.220 469 L C 2.421 179.238 176.870 -0.088 0.000 1.130 469 L CA 1.447 56.289 54.840 0.003 0.000 0.791 469 L CB -0.346 41.796 42.059 0.139 0.000 0.918 469 L HN 0.607 nan 8.230 nan 0.000 0.444 470 D N 0.508 120.846 120.400 -0.102 0.000 2.218 470 D HA -0.166 4.477 4.640 0.005 0.000 0.204 470 D C 2.199 178.387 176.300 -0.186 0.000 0.976 470 D CA 1.347 55.287 54.000 -0.100 0.000 0.853 470 D CB 0.154 40.907 40.800 -0.078 0.000 0.939 470 D HN 0.352 nan 8.370 nan 0.000 0.481 471 A N 0.230 122.839 122.820 -0.352 0.000 2.076 471 A HA -0.162 4.161 4.320 0.005 0.000 0.220 471 A C 1.370 178.738 177.584 -0.360 0.000 1.160 471 A CA 0.954 52.711 52.037 -0.467 0.000 0.653 471 A CB -0.609 17.992 19.000 -0.665 0.000 0.801 471 A HN 0.155 nan 8.150 nan 0.000 0.455 472 F N -1.136 118.812 119.950 -0.004 0.000 2.695 472 F HA 0.258 4.788 4.527 0.004 0.000 0.303 472 F C 1.588 177.406 175.800 0.031 0.000 1.091 472 F CA 0.218 58.232 58.000 0.024 0.000 1.300 472 F CB 0.116 39.137 39.000 0.035 0.000 1.071 472 F HN 0.059 nan 8.300 nan 0.000 0.578 473 S N -0.495 115.281 115.700 0.127 0.000 2.733 473 S HA 0.243 4.716 4.470 0.005 0.000 0.247 473 S C 0.210 174.867 174.600 0.095 0.000 1.043 473 S CA -0.200 58.069 58.200 0.114 0.000 1.066 473 S CB 0.400 63.653 63.200 0.088 0.000 1.045 473 S HN -0.082 nan 8.310 nan 0.000 0.586 474 L N 5.037 126.235 121.223 -0.041 0.000 2.490 474 L HA 0.246 4.589 4.340 0.005 0.000 0.274 474 L C 0.566 177.312 176.870 -0.206 0.000 1.201 474 L CA 0.973 55.673 54.840 -0.233 0.000 0.869 474 L CB -0.231 41.571 42.059 -0.429 0.000 1.123 474 L HN 0.447 nan 8.230 nan 0.000 0.484 475 H N 0.230 119.058 119.070 -0.403 0.000 2.960 475 H HA 0.350 4.909 4.556 0.005 0.000 0.323 475 H C -0.478 174.637 175.328 -0.355 0.000 1.326 475 H CA -0.474 55.391 56.048 -0.305 0.000 1.124 475 H CB 1.102 30.814 29.762 -0.084 0.000 1.853 475 H HN 0.361 nan 8.280 nan 0.000 0.536 476 T N 0.774 115.273 114.554 -0.092 0.000 3.730 476 T HA -0.206 4.147 4.350 0.005 0.000 0.391 476 T C -0.522 174.087 174.700 -0.153 0.000 0.763 476 T CA 0.660 62.714 62.100 -0.077 0.000 2.052 476 T CB -2.624 66.172 68.868 -0.121 0.000 1.751 476 T HN 0.470 nan 8.240 nan 0.000 0.772 477 Y N 1.295 121.585 120.300 -0.016 0.000 2.330 477 Y HA 0.368 4.920 4.550 0.005 0.000 0.341 477 Y C 1.866 177.788 175.900 0.037 0.000 1.278 477 Y CA 0.129 58.238 58.100 0.015 0.000 1.453 477 Y CB 0.486 38.955 38.460 0.015 0.000 1.342 477 Y HN 0.470 nan 8.280 nan 0.000 0.590 478 T N -0.079 114.615 114.554 0.234 0.000 2.898 478 T HA 0.108 4.461 4.350 0.005 0.000 0.301 478 T C -1.788 173.002 174.700 0.149 0.000 1.049 478 T CA -1.600 60.593 62.100 0.155 0.000 1.095 478 T CB 1.262 70.219 68.868 0.150 0.000 0.976 478 T HN 0.460 nan 8.240 nan 0.000 0.539 479 P HA -0.164 nan 4.420 nan 0.000 0.221 479 P C 1.317 178.679 177.300 0.104 0.000 1.150 479 P CA 1.153 64.311 63.100 0.097 0.000 0.800 479 P CB -0.178 31.570 31.700 0.082 0.000 0.787 480 H N 0.656 119.749 119.070 0.039 0.000 2.326 480 H HA -0.137 4.422 4.556 0.005 0.000 0.301 480 H C 1.999 177.342 175.328 0.025 0.000 1.081 480 H CA 1.792 57.854 56.048 0.023 0.000 1.334 480 H CB 0.092 29.862 29.762 0.013 0.000 1.385 480 H HN -0.015 nan 8.280 nan 0.000 0.504 481 E N 0.909 121.110 120.200 0.003 0.000 2.051 481 E HA -0.111 4.241 4.350 0.005 0.000 0.192 481 E C 2.726 179.289 176.600 -0.061 0.000 0.991 481 E CA 1.124 57.505 56.400 -0.031 0.000 0.799 481 E CB -0.408 29.387 29.700 0.158 0.000 0.748 481 E HN 0.515 nan 8.360 nan 0.000 0.449 482 L N -0.078 121.141 121.223 -0.006 0.000 2.046 482 L HA -0.187 4.156 4.340 0.005 0.000 0.208 482 L C 2.477 179.317 176.870 -0.049 0.000 1.077 482 L CA 1.729 56.556 54.840 -0.021 0.000 0.747 482 L CB -0.721 41.353 42.059 0.025 0.000 0.896 482 L HN 0.220 nan 8.230 nan 0.000 0.432 483 T N -1.025 113.493 114.554 -0.060 0.000 2.777 483 T HA -0.211 4.142 4.350 0.005 0.000 0.266 483 T C 2.033 176.659 174.700 -0.123 0.000 1.040 483 T CA 1.252 63.310 62.100 -0.071 0.000 1.141 483 T CB -0.163 68.676 68.868 -0.049 0.000 0.868 483 T HN 0.246 nan 8.240 nan 0.000 0.444 484 R N 0.509 120.880 120.500 -0.215 0.000 2.075 484 R HA -0.056 4.286 4.340 0.005 0.000 0.232 484 R C 2.306 178.487 176.300 -0.199 0.000 1.126 484 R CA 1.063 57.017 56.100 -0.243 0.000 0.963 484 R CB -0.410 29.668 30.300 -0.370 0.000 0.858 484 R HN 0.221 nan 8.270 nan 0.000 0.435 485 V N 0.886 120.696 119.914 -0.174 0.000 2.358 485 V HA -0.196 3.927 4.120 0.005 0.000 0.246 485 V C 2.429 178.461 176.094 -0.104 0.000 1.047 485 V CA 1.871 64.078 62.300 -0.154 0.000 1.035 485 V CB -0.662 31.106 31.823 -0.092 0.000 0.658 485 V HN 0.525 nan 8.190 nan 0.000 0.452 486 A N -0.294 122.483 122.820 -0.072 0.000 1.933 486 A HA -0.188 4.135 4.320 0.005 0.000 0.218 486 A C 2.475 180.031 177.584 -0.048 0.000 1.175 486 A CA 2.145 54.160 52.037 -0.037 0.000 0.628 486 A CB -0.612 18.376 19.000 -0.020 0.000 0.814 486 A HN 0.514 nan 8.150 nan 0.000 0.444 487 S N -0.008 115.649 115.700 -0.072 0.000 2.368 487 S HA -0.024 4.449 4.470 0.005 0.000 0.225 487 S C 2.312 176.865 174.600 -0.078 0.000 1.030 487 S CA 1.120 59.278 58.200 -0.070 0.000 0.999 487 S CB -0.464 62.689 63.200 -0.079 0.000 0.844 487 S HN 0.796 nan 8.310 nan 0.000 0.459 488 A N 1.713 124.468 122.820 -0.107 0.000 1.877 488 A HA -0.029 4.294 4.320 0.005 0.000 0.216 488 A C 2.127 179.663 177.584 -0.080 0.000 1.186 488 A CA 1.249 53.215 52.037 -0.117 0.000 0.620 488 A CB -0.833 18.054 19.000 -0.189 0.000 0.822 488 A HN 0.447 nan 8.150 nan 0.000 0.443 489 L N -1.303 119.885 121.223 -0.058 0.000 2.083 489 L HA -0.187 4.156 4.340 0.005 0.000 0.209 489 L C 2.870 179.725 176.870 -0.025 0.000 1.083 489 L CA 1.461 56.296 54.840 -0.008 0.000 0.752 489 L CB -0.479 41.614 42.059 0.057 0.000 0.899 489 L HN 0.361 nan 8.230 nan 0.000 0.433 490 R N 0.279 120.754 120.500 -0.042 0.000 2.081 490 R HA -0.161 4.182 4.340 0.005 0.000 0.235 490 R C 2.346 178.593 176.300 -0.089 0.000 1.131 490 R CA 1.451 57.511 56.100 -0.066 0.000 0.960 490 R CB -0.083 30.186 30.300 -0.052 0.000 0.856 490 R HN 0.292 nan 8.270 nan 0.000 0.436 491 K N 0.239 120.600 120.400 -0.066 0.000 2.148 491 K HA -0.079 4.244 4.320 0.005 0.000 0.204 491 K C 1.861 178.432 176.600 -0.049 0.000 1.050 491 K CA 0.987 57.243 56.287 -0.052 0.000 0.942 491 K CB 0.031 32.509 32.500 -0.036 0.000 0.724 491 K HN 0.137 nan 8.250 nan 0.000 0.446 492 L N -0.502 120.690 121.223 -0.051 0.000 2.492 492 L HA 0.082 4.425 4.340 0.005 0.000 0.223 492 L C 1.077 177.905 176.870 -0.070 0.000 1.132 492 L CA 0.431 55.251 54.840 -0.034 0.000 0.850 492 L CB -0.102 41.943 42.059 -0.022 0.000 0.966 492 L HN 0.426 nan 8.230 nan 0.000 0.454 493 G N 0.294 109.002 108.800 -0.153 0.000 2.176 493 G HA2 -0.243 3.720 3.960 0.005 0.000 0.252 493 G HA3 -0.243 3.720 3.960 0.005 0.000 0.252 493 G C 0.254 175.076 174.900 -0.130 0.000 1.024 493 G CA 0.159 45.056 45.100 -0.340 0.000 0.755 493 G HN 0.517 nan 8.290 nan 0.000 0.507 494 A N 0.202 123.007 122.820 -0.025 0.000 2.269 494 A HA 0.923 5.246 4.320 0.005 0.000 0.319 494 A C -1.413 176.239 177.584 0.115 0.000 1.110 494 A CA -1.221 50.868 52.037 0.087 0.000 0.847 494 A CB 1.018 20.126 19.000 0.180 0.000 1.161 494 A HN 0.248 nan 8.150 nan 0.000 0.497 495 P HA 0.178 nan 4.420 nan 0.000 0.267 495 P C -2.659 174.753 177.300 0.186 0.000 1.200 495 P CA -0.702 62.403 63.100 0.009 0.000 0.772 495 P CB -0.098 31.422 31.700 -0.300 0.000 0.855 496 P HA 0.152 nan 4.420 nan 0.000 0.276 496 P C 1.331 178.813 177.300 0.302 0.000 1.252 496 P CA -0.358 62.850 63.100 0.181 0.000 0.802 496 P CB 1.024 32.777 31.700 0.088 0.000 1.035 497 L N 0.696 122.085 121.223 0.278 0.000 2.051 497 L HA -0.250 4.093 4.340 0.005 0.000 0.214 497 L C 2.878 179.904 176.870 0.261 0.000 1.076 497 L CA 2.150 57.167 54.840 0.295 0.000 0.758 497 L CB -0.908 41.231 42.059 0.133 0.000 0.890 497 L HN 0.491 nan 8.230 nan 0.000 0.433 498 R N 0.488 121.087 120.500 0.165 0.000 2.159 498 R HA -0.136 4.207 4.340 0.005 0.000 0.237 498 R C 2.139 178.507 176.300 0.114 0.000 1.131 498 R CA 1.342 57.522 56.100 0.132 0.000 0.982 498 R CB -0.637 29.715 30.300 0.086 0.000 0.868 498 R HN 0.301 nan 8.270 nan 0.000 0.453 499 A N 0.872 123.734 122.820 0.069 0.000 1.935 499 A HA -0.018 4.305 4.320 0.005 0.000 0.214 499 A C 1.662 179.214 177.584 -0.055 0.000 1.178 499 A CA 0.511 52.518 52.037 -0.050 0.000 0.640 499 A CB -0.774 18.120 19.000 -0.176 0.000 0.825 499 A HN 0.509 nan 8.150 nan 0.000 0.447 500 W N 0.448 121.814 121.300 0.110 0.000 2.374 500 W HA -0.067 4.596 4.660 0.005 0.000 0.288 500 W C 2.277 178.941 176.519 0.242 0.000 1.218 500 W CA 1.528 58.970 57.345 0.162 0.000 1.245 500 W CB 0.093 29.651 29.460 0.163 0.000 1.126 500 W HN 0.286 nan 8.180 nan 0.000 0.545 501 K N 0.209 120.874 120.400 0.442 0.000 2.097 501 K HA -0.162 4.161 4.320 0.005 0.000 0.206 501 K C 2.022 178.764 176.600 0.237 0.000 1.049 501 K CA 1.816 58.369 56.287 0.443 0.000 0.933 501 K CB -0.252 32.468 32.500 0.368 0.000 0.717 501 K HN -0.024 nan 8.250 nan 0.000 0.442 502 S N 0.777 116.561 115.700 0.140 0.000 2.356 502 S HA -0.095 4.378 4.470 0.005 0.000 0.223 502 S C 1.824 176.440 174.600 0.026 0.000 1.032 502 S CA 1.143 59.374 58.200 0.051 0.000 1.005 502 S CB -0.229 62.978 63.200 0.012 0.000 0.867 502 S HN 0.362 nan 8.310 nan 0.000 0.449 503 R N 1.411 121.937 120.500 0.043 0.000 2.081 503 R HA -0.000 4.342 4.340 0.005 0.000 0.235 503 R C 2.605 178.929 176.300 0.041 0.000 1.131 503 R CA 1.220 57.336 56.100 0.027 0.000 0.960 503 R CB -0.580 29.734 30.300 0.024 0.000 0.856 503 R HN 0.415 nan 8.270 nan 0.000 0.436 504 A N 1.296 124.200 122.820 0.140 0.000 1.978 504 A HA -0.216 4.107 4.320 0.005 0.000 0.220 504 A C 2.138 179.566 177.584 -0.259 0.000 1.170 504 A CA 1.448 53.500 52.037 0.025 0.000 0.636 504 A CB -0.509 18.619 19.000 0.213 0.000 0.810 504 A HN 0.254 nan 8.150 nan 0.000 0.448 505 R N -0.508 119.887 120.500 -0.176 0.000 2.075 505 R HA -0.079 4.264 4.340 0.005 0.000 0.232 505 R C 2.305 178.487 176.300 -0.198 0.000 1.126 505 R CA 1.377 57.357 56.100 -0.200 0.000 0.963 505 R CB -0.372 29.856 30.300 -0.120 0.000 0.858 505 R HN 0.447 nan 8.270 nan 0.000 0.435 506 A N 0.208 122.937 122.820 -0.152 0.000 1.898 506 A HA -0.081 4.242 4.320 0.005 0.000 0.216 506 A C 2.243 179.715 177.584 -0.187 0.000 1.181 506 A CA 1.408 53.363 52.037 -0.137 0.000 0.620 506 A CB -0.513 18.432 19.000 -0.093 0.000 0.819 506 A HN 0.220 nan 8.150 nan 0.000 0.442 507 V N 0.205 119.970 119.914 -0.248 0.000 2.343 507 V HA -0.264 3.858 4.120 0.005 0.000 0.247 507 V C 2.662 178.462 176.094 -0.491 0.000 1.051 507 V CA 2.318 64.419 62.300 -0.333 0.000 1.036 507 V CB -0.818 30.774 31.823 -0.385 0.000 0.654 507 V HN 0.695 nan 8.190 nan 0.000 0.451 508 R N 0.353 120.469 120.500 -0.639 0.000 2.073 508 R HA -0.180 4.163 4.340 0.005 0.000 0.234 508 R C 2.311 178.444 176.300 -0.279 0.000 1.134 508 R CA 1.834 57.611 56.100 -0.539 0.000 0.952 508 R CB -0.511 29.532 30.300 -0.429 0.000 0.850 508 R HN 0.460 nan 8.270 nan 0.000 0.433 509 A N 0.249 122.937 122.820 -0.219 0.000 1.908 509 A HA -0.149 4.173 4.320 0.005 0.000 0.218 509 A C 2.229 179.743 177.584 -0.118 0.000 1.181 509 A CA 1.991 53.943 52.037 -0.141 0.000 0.627 509 A CB -0.612 18.318 19.000 -0.117 0.000 0.818 509 A HN 0.475 nan 8.150 nan 0.000 0.445 510 S N -0.107 115.516 115.700 -0.128 0.000 2.356 510 S HA -0.110 4.363 4.470 0.005 0.000 0.223 510 S C 1.837 176.392 174.600 -0.075 0.000 1.032 510 S CA 1.486 59.633 58.200 -0.089 0.000 1.005 510 S CB -0.486 62.665 63.200 -0.081 0.000 0.867 510 S HN 0.503 nan 8.310 nan 0.000 0.449 511 L N 0.973 122.130 121.223 -0.110 0.000 2.046 511 L HA -0.100 4.243 4.340 0.005 0.000 0.208 511 L C 2.197 179.031 176.870 -0.060 0.000 1.077 511 L CA 1.201 55.993 54.840 -0.080 0.000 0.747 511 L CB -0.538 41.436 42.059 -0.142 0.000 0.896 511 L HN 0.305 nan 8.230 nan 0.000 0.432 512 I N -1.073 119.451 120.570 -0.076 0.000 2.394 512 I HA -0.242 3.931 4.170 0.005 0.000 0.251 512 I C 2.502 178.596 176.117 -0.039 0.000 1.136 512 I CA 0.876 62.144 61.300 -0.053 0.000 1.425 512 I CB -0.207 37.756 38.000 -0.062 0.000 1.079 512 I HN 0.169 nan 8.210 nan 0.000 0.425 513 S N 0.543 116.218 115.700 -0.042 0.000 2.399 513 S HA -0.125 4.348 4.470 0.005 0.000 0.231 513 S C 1.961 176.550 174.600 -0.018 0.000 1.022 513 S CA 1.128 59.310 58.200 -0.031 0.000 0.983 513 S CB -0.226 62.954 63.200 -0.033 0.000 0.803 513 S HN 0.409 nan 8.310 nan 0.000 0.480 514 R N 0.890 121.382 120.500 -0.014 0.000 2.276 514 R HA 0.184 4.527 4.340 0.005 0.000 0.203 514 R C 1.463 177.764 176.300 0.001 0.000 1.017 514 R CA 0.375 56.475 56.100 -0.001 0.000 1.010 514 R CB -0.392 29.915 30.300 0.012 0.000 0.900 514 R HN 0.422 nan 8.270 nan 0.000 0.469 515 G N 0.039 108.836 108.800 -0.005 0.000 2.682 515 G HA2 -0.147 3.816 3.960 0.005 0.000 0.256 515 G HA3 -0.147 3.816 3.960 0.005 0.000 0.256 515 G C 0.496 175.397 174.900 0.001 0.000 1.333 515 G CA -0.326 44.772 45.100 -0.004 0.000 0.904 515 G HN 0.634 nan 8.290 nan 0.000 0.569 516 G N -1.033 107.767 108.800 0.001 0.000 2.574 516 G HA2 -0.226 3.737 3.960 0.005 0.000 0.282 516 G HA3 -0.226 3.737 3.960 0.005 0.000 0.282 516 G C 1.085 175.983 174.900 -0.003 0.000 1.257 516 G CA 1.443 46.544 45.100 0.002 0.000 0.956 516 G HN 1.541 nan 8.290 nan 0.000 0.560 517 R N 0.183 120.686 120.500 0.004 0.000 2.105 517 R HA 0.061 4.403 4.340 0.005 0.000 0.239 517 R C 3.227 179.534 176.300 0.011 0.000 1.135 517 R CA 2.159 58.259 56.100 0.001 0.000 0.967 517 R CB -0.580 29.733 30.300 0.022 0.000 0.861 517 R HN 0.739 nan 8.270 nan 0.000 0.442 518 A N 1.111 123.950 122.820 0.032 0.000 1.933 518 A HA -0.125 4.198 4.320 0.005 0.000 0.218 518 A C 2.349 179.926 177.584 -0.013 0.000 1.175 518 A CA 1.688 53.747 52.037 0.038 0.000 0.628 518 A CB -0.631 18.400 19.000 0.052 0.000 0.814 518 A HN 0.405 nan 8.150 nan 0.000 0.444 519 A N -0.575 122.236 122.820 -0.014 0.000 1.930 519 A HA 0.048 4.371 4.320 0.005 0.000 0.217 519 A C 2.195 179.768 177.584 -0.017 0.000 1.175 519 A CA 1.648 53.672 52.037 -0.021 0.000 0.627 519 A CB -0.803 18.189 19.000 -0.012 0.000 0.815 519 A HN 0.382 nan 8.150 nan 0.000 0.443 520 V N -0.821 119.072 119.914 -0.035 0.000 2.343 520 V HA -0.319 3.804 4.120 0.005 0.000 0.247 520 V C 2.637 178.682 176.094 -0.083 0.000 1.051 520 V CA 1.981 64.235 62.300 -0.076 0.000 1.036 520 V CB -1.249 30.461 31.823 -0.188 0.000 0.654 520 V HN 0.702 nan 8.190 nan 0.000 0.451 521 C N 0.882 120.121 119.300 -0.100 0.000 2.413 521 C HA -0.099 4.364 4.460 0.005 0.000 0.276 521 C C 2.975 177.905 174.990 -0.099 0.000 1.236 521 C CA 0.993 59.917 59.018 -0.157 0.000 1.735 521 C CB -1.692 25.903 27.740 -0.242 0.000 2.031 521 C HN 0.691 nan 8.230 nan 0.000 0.474 522 G N 0.020 108.783 108.800 -0.061 0.000 2.421 522 G HA2 -0.200 3.763 3.960 0.005 0.000 0.216 522 G HA3 -0.200 3.763 3.960 0.005 0.000 0.216 522 G C 1.784 176.714 174.900 0.051 0.000 1.171 522 G CA 0.535 45.639 45.100 0.006 0.000 0.775 522 G HN 0.592 nan 8.290 nan 0.000 0.543 523 R N -1.079 119.440 120.500 0.030 0.000 2.075 523 R HA -0.029 4.314 4.340 0.005 0.000 0.232 523 R C 2.377 178.649 176.300 -0.047 0.000 1.126 523 R CA 1.340 57.449 56.100 0.014 0.000 0.963 523 R CB -0.400 29.939 30.300 0.065 0.000 0.858 523 R HN 0.440 nan 8.270 nan 0.000 0.435 524 Y N 0.668 120.809 120.300 -0.265 0.000 2.201 524 Y HA -0.009 4.544 4.550 0.005 0.000 0.292 524 Y C 2.179 177.764 175.900 -0.525 0.000 1.119 524 Y CA 0.827 58.616 58.100 -0.518 0.000 1.127 524 Y CB -0.404 37.549 38.460 -0.845 0.000 1.019 524 Y HN -0.087 nan 8.280 nan 0.000 0.514 525 L N -1.851 119.218 121.223 -0.256 0.000 2.275 525 L HA -0.132 4.211 4.340 0.005 0.000 0.215 525 L C 0.673 177.288 176.870 -0.424 0.000 1.119 525 L CA 1.260 55.928 54.840 -0.288 0.000 0.790 525 L CB -0.394 41.407 42.059 -0.429 0.000 0.919 525 L HN 0.158 nan 8.230 nan 0.000 0.443 526 F N -1.617 118.252 119.950 -0.135 0.000 2.764 526 F HA 0.185 4.715 4.527 0.004 0.000 0.310 526 F C 1.564 177.049 175.800 -0.526 0.000 1.124 526 F CA -0.387 57.333 58.000 -0.466 0.000 1.252 526 F CB -0.335 38.393 39.000 -0.453 0.000 1.010 526 F HN -0.088 nan 8.300 nan 0.000 0.518 527 N N 1.141 119.765 118.700 -0.126 0.000 2.364 527 N HA -0.197 4.546 4.740 0.005 0.000 0.183 527 N C 1.922 177.409 175.510 -0.039 0.000 1.022 527 N CA 1.608 54.603 53.050 -0.091 0.000 0.883 527 N CB -0.152 38.293 38.487 -0.070 0.000 0.965 527 N HN 0.554 nan 8.380 nan 0.000 0.438 528 W N -0.804 120.528 121.300 0.053 0.000 2.519 528 W HA 0.220 4.883 4.660 0.004 0.000 0.266 528 W C 1.156 177.726 176.519 0.085 0.000 1.253 528 W CA 0.541 57.925 57.345 0.064 0.000 1.274 528 W CB -0.741 28.767 29.460 0.079 0.000 1.114 528 W HN 0.050 nan 8.180 nan 0.000 0.596 529 A N 1.527 123.953 122.820 -0.658 0.000 2.238 529 A HA 0.263 4.586 4.320 0.005 0.000 0.208 529 A C 0.803 178.259 177.584 -0.213 0.000 1.177 529 A CA 0.972 52.650 52.037 -0.597 0.000 0.804 529 A CB -0.823 17.563 19.000 -1.024 0.000 0.823 529 A HN 0.147 nan 8.150 nan 0.000 0.482 530 V N -4.308 115.525 119.914 -0.136 0.000 2.769 530 V HA 0.599 4.722 4.120 0.005 0.000 0.312 530 V C 0.611 176.687 176.094 -0.030 0.000 1.061 530 V CA -0.937 61.316 62.300 -0.079 0.000 0.931 530 V CB 1.766 33.533 31.823 -0.093 0.000 1.010 530 V HN 0.063 nan 8.190 nan 0.000 0.433 531 K N 1.226 121.613 120.400 -0.020 0.000 2.025 531 K HA 0.070 4.393 4.320 0.005 0.000 0.207 531 K C 1.052 177.639 176.600 -0.022 0.000 1.049 531 K CA 1.556 57.836 56.287 -0.011 0.000 0.933 531 K CB -0.374 32.122 32.500 -0.007 0.000 0.714 531 K HN 0.865 nan 8.250 nan 0.000 0.438 532 T N 2.507 117.042 114.554 -0.030 0.000 2.992 532 T HA 0.174 4.527 4.350 0.005 0.000 0.299 532 T C -0.202 174.472 174.700 -0.043 0.000 1.027 532 T CA -0.390 61.689 62.100 -0.034 0.000 1.001 532 T CB 0.243 69.092 68.868 -0.033 0.000 1.005 532 T HN -0.107 nan 8.240 nan 0.000 0.599 533 K N 2.507 122.881 120.400 -0.043 0.000 2.380 533 K HA 0.250 4.572 4.320 0.005 0.000 0.267 533 K C 0.221 176.784 176.600 -0.062 0.000 0.990 533 K CA -0.230 56.026 56.287 -0.052 0.000 0.946 533 K CB 0.251 32.724 32.500 -0.045 0.000 0.937 533 K HN 0.300 nan 8.250 nan 0.000 0.491 534 L N 2.829 124.000 121.223 -0.085 0.000 2.375 534 L HA 0.254 4.596 4.340 0.005 0.000 0.268 534 L C 1.497 178.299 176.870 -0.113 0.000 1.058 534 L CA -0.112 54.669 54.840 -0.097 0.000 0.803 534 L CB 1.211 43.197 42.059 -0.122 0.000 1.212 534 L HN 0.673 nan 8.230 nan 0.000 0.451 535 K N 0.961 121.303 120.400 -0.095 0.000 2.020 535 K HA -0.126 4.197 4.320 0.005 0.000 0.212 535 K C -0.256 176.265 176.600 -0.131 0.000 1.050 535 K CA 0.609 56.846 56.287 -0.084 0.000 0.929 535 K CB -0.162 32.308 32.500 -0.049 0.000 0.714 535 K HN 0.303 nan 8.250 nan 0.000 0.443 536 L N 1.280 122.364 121.223 -0.232 0.000 2.975 536 L HA -0.179 4.164 4.340 0.005 0.000 0.628 536 L C 0.053 176.853 176.870 -0.117 0.000 1.006 536 L CA 0.851 55.438 54.840 -0.422 0.000 1.321 536 L CB -1.807 39.956 42.059 -0.494 0.000 1.705 536 L HN 0.464 nan 8.230 nan 0.000 0.822 537 T N 1.442 116.021 114.554 0.042 0.000 2.950 537 T HA 0.878 5.231 4.350 0.005 0.000 0.288 537 T C -2.495 172.339 174.700 0.224 0.000 1.035 537 T CA -2.299 59.872 62.100 0.119 0.000 1.028 537 T CB 1.929 70.853 68.868 0.094 0.000 1.109 537 T HN 0.248 nan 8.240 nan 0.000 0.514 538 P HA 0.215 nan 4.420 nan 0.000 0.262 538 P C -0.708 176.673 177.300 0.134 0.000 1.182 538 P CA -0.005 63.188 63.100 0.154 0.000 0.761 538 P CB 0.236 31.994 31.700 0.096 0.000 0.795 539 L N 6.082 127.375 121.223 0.118 0.000 2.375 539 L HA 0.376 4.719 4.340 0.005 0.000 0.268 539 L C -1.712 175.172 176.870 0.024 0.000 1.058 539 L CA -2.275 52.584 54.840 0.031 0.000 0.803 539 L CB 1.013 43.038 42.059 -0.057 0.000 1.212 539 L HN 0.196 nan 8.230 nan 0.000 0.451 540 P HA -0.016 nan 4.420 nan 0.000 0.246 540 P C -0.150 177.152 177.300 0.004 0.000 1.675 540 P CA 0.099 63.202 63.100 0.005 0.000 0.908 540 P CB -0.124 31.574 31.700 -0.003 0.000 1.890 541 E N -0.464 119.745 120.200 0.014 0.000 2.442 541 E HA 0.042 4.395 4.350 0.005 0.000 0.195 541 E C 1.160 177.766 176.600 0.009 0.000 1.030 541 E CA 0.198 56.606 56.400 0.014 0.000 0.869 541 E CB -0.806 28.914 29.700 0.033 0.000 0.857 541 E HN 0.098 nan 8.360 nan 0.000 0.505 542 A N 1.623 124.450 122.820 0.011 0.000 2.810 542 A HA 0.195 4.517 4.320 0.005 0.000 0.247 542 A C 1.054 178.639 177.584 0.002 0.000 1.576 542 A CA 0.023 52.064 52.037 0.007 0.000 1.294 542 A CB -0.844 18.162 19.000 0.011 0.000 0.976 542 A HN 0.184 nan 8.150 nan 0.000 0.631 543 R N -0.410 120.089 120.500 -0.002 0.000 2.544 543 R HA 0.425 4.768 4.340 0.005 0.000 0.426 543 R C -1.122 175.172 176.300 -0.010 0.000 0.943 543 R CA 0.027 56.124 56.100 -0.004 0.000 1.162 543 R CB 0.239 30.538 30.300 -0.003 0.000 1.588 543 R HN 0.476 nan 8.270 nan 0.000 0.563 544 L N 0.807 122.022 121.223 -0.014 0.000 2.409 544 L HA 0.650 4.992 4.340 0.005 0.000 0.255 544 L C -1.186 175.664 176.870 -0.033 0.000 1.027 544 L CA -1.186 53.639 54.840 -0.024 0.000 0.834 544 L CB 2.694 44.737 42.059 -0.026 0.000 1.426 544 L HN -0.069 nan 8.230 nan 0.000 0.411 545 L N 1.102 122.297 121.223 -0.046 0.000 2.588 545 L HA 0.406 4.749 4.340 0.005 0.000 0.263 545 L C -1.539 175.282 176.870 -0.081 0.000 0.935 545 L CA -0.407 54.400 54.840 -0.054 0.000 0.891 545 L CB 2.491 44.526 42.059 -0.039 0.000 1.318 545 L HN 0.571 nan 8.230 nan 0.000 0.409 546 D N 1.483 121.822 120.400 -0.102 0.000 2.272 546 D HA 0.431 5.074 4.640 0.005 0.000 0.247 546 D C 0.117 176.347 176.300 -0.117 0.000 0.990 546 D CA -0.447 53.461 54.000 -0.154 0.000 0.931 546 D CB 2.566 43.250 40.800 -0.193 0.000 1.195 546 D HN 0.244 nan 8.370 nan 0.000 0.477 547 L N 1.228 122.374 121.223 -0.128 0.000 2.116 547 L HA 0.032 4.375 4.340 0.005 0.000 0.200 547 L C 1.613 178.469 176.870 -0.024 0.000 1.084 547 L CA 0.594 55.410 54.840 -0.041 0.000 0.766 547 L CB -1.339 40.737 42.059 0.029 0.000 0.930 547 L HN 0.464 nan 8.230 nan 0.000 0.453 548 S N 0.000 115.695 115.700 -0.008 0.000 2.498 548 S HA 0.000 4.473 4.470 0.005 0.000 0.327 548 S CA 0.000 58.205 58.200 0.008 0.000 1.107 548 S CB 0.000 63.249 63.200 0.082 0.000 0.593 548 S HN 0.000 nan 8.310 nan 0.000 0.517