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 3kyr_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEXXXXG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVX XXXXXXDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGY 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.674 176.600 0.123 0.000 1.382 1 E CA 0.000 56.462 56.400 0.103 0.000 0.976 1 E CB 0.000 29.762 29.700 0.104 0.000 0.812 2 M N 0.618 120.280 119.600 0.104 0.000 2.465 2 M HA 0.209 4.686 4.480 -0.004 0.000 0.249 2 M C 0.307 176.654 176.300 0.079 0.000 1.130 2 M CA 0.199 55.563 55.300 0.107 0.000 1.067 2 M CB 0.830 33.496 32.600 0.111 0.000 1.394 2 M HN -0.184 nan 8.290 nan 0.000 0.483 3 V N 2.673 122.628 119.914 0.068 0.000 2.763 3 V HA -0.101 4.017 4.120 -0.004 0.000 0.306 3 V C 0.475 176.581 176.094 0.021 0.000 1.059 3 V CA 0.534 62.866 62.300 0.054 0.000 1.138 3 V CB 0.115 31.967 31.823 0.048 0.000 0.940 3 V HN 0.517 nan 8.190 nan 0.000 0.489 4 D N 3.003 123.413 120.400 0.017 0.000 2.708 4 D HA -0.167 4.470 4.640 -0.004 0.000 0.236 4 D C 0.889 177.159 176.300 -0.050 0.000 1.146 4 D CA 1.116 55.110 54.000 -0.011 0.000 0.662 4 D CB -0.546 40.246 40.800 -0.014 0.000 1.059 4 D HN 0.949 nan 8.370 nan 0.000 0.428 5 N N -0.250 118.429 118.700 -0.034 0.000 2.336 5 N HA -0.013 4.725 4.740 -0.004 0.000 0.189 5 N C 0.563 176.040 175.510 -0.056 0.000 1.113 5 N CA 0.146 53.163 53.050 -0.055 0.000 0.858 5 N CB 0.206 38.707 38.487 0.024 0.000 0.970 5 N HN 0.352 nan 8.380 nan 0.000 0.471 6 L N -0.000 121.187 121.223 -0.060 0.000 2.334 6 L HA 0.580 4.917 4.340 -0.004 0.000 0.272 6 L C 0.177 176.946 176.870 -0.168 0.000 1.020 6 L CA -0.944 53.835 54.840 -0.101 0.000 0.812 6 L CB 1.464 43.514 42.059 -0.015 0.000 1.264 6 L HN -0.108 nan 8.230 nan 0.000 0.439 7 R N 0.011 120.241 120.500 -0.450 0.000 2.855 7 R HA 0.883 5.220 4.340 -0.004 0.000 0.266 7 R C -0.683 175.214 176.300 -0.671 0.000 1.034 7 R CA -0.747 55.041 56.100 -0.520 0.000 0.944 7 R CB 2.293 32.289 30.300 -0.506 0.000 1.219 7 R HN 0.822 nan 8.270 nan 0.000 0.474 8 G N 0.289 108.884 108.800 -0.341 0.000 2.559 8 G HA2 0.383 4.340 3.960 -0.004 0.000 0.291 8 G HA3 0.383 4.340 3.960 -0.004 0.000 0.291 8 G C -1.708 173.159 174.900 -0.054 0.000 1.424 8 G CA -0.735 44.235 45.100 -0.217 0.000 0.786 8 G HN 0.227 nan 8.290 nan 0.000 0.485 9 K N 0.479 120.869 120.400 -0.018 0.000 2.207 9 K HA 0.553 4.870 4.320 -0.004 0.000 0.255 9 K C 0.176 176.728 176.600 -0.080 0.000 0.941 9 K CA -0.541 55.728 56.287 -0.030 0.000 0.825 9 K CB 1.972 34.476 32.500 0.006 0.000 1.119 9 K HN 0.546 nan 8.250 nan 0.000 0.430 10 S N 1.054 116.716 115.700 -0.063 0.000 2.626 10 S HA 0.060 4.527 4.470 -0.004 0.000 0.303 10 S C 1.083 175.671 174.600 -0.019 0.000 1.256 10 S CA 1.417 59.592 58.200 -0.042 0.000 1.069 10 S CB -0.411 62.789 63.200 -0.000 0.000 0.807 10 S HN 0.879 nan 8.310 nan 0.000 0.500 11 G N 3.964 112.761 108.800 -0.005 0.000 2.153 11 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.252 11 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.252 11 G C 0.274 175.192 174.900 0.032 0.000 0.994 11 G CA 0.711 45.825 45.100 0.025 0.000 0.698 11 G HN 0.773 nan 8.290 nan 0.000 0.521 12 Q N -1.149 118.669 119.800 0.030 0.000 2.113 12 Q HA 0.472 4.809 4.340 -0.004 0.000 0.225 12 Q C 0.906 177.035 176.000 0.215 0.000 0.786 12 Q CA 0.338 56.214 55.803 0.120 0.000 0.989 12 Q CB 1.744 30.541 28.738 0.099 0.000 1.174 12 Q HN 1.745 nan 8.270 nan 0.000 0.470 13 G N 0.580 109.403 108.800 0.038 0.000 2.619 13 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.686 13 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.686 13 G C -1.445 173.394 174.900 -0.100 0.000 1.256 13 G CA -1.022 44.079 45.100 0.001 0.000 0.826 13 G HN 0.079 nan 8.290 nan 0.000 0.619 14 Y N 0.140 120.399 120.300 -0.068 0.000 2.360 14 Y HA 0.691 5.238 4.550 -0.004 0.000 0.337 14 Y C 0.729 176.563 175.900 -0.109 0.000 1.039 14 Y CA -0.494 57.539 58.100 -0.112 0.000 1.109 14 Y CB 1.559 39.945 38.460 -0.122 0.000 1.201 14 Y HN 0.795 nan 8.280 nan 0.000 0.458 15 Y N -0.111 120.222 120.300 0.054 0.000 2.630 15 Y HA 0.874 5.421 4.550 -0.004 0.000 0.337 15 Y C -1.532 174.389 175.900 0.035 0.000 1.051 15 Y CA -1.824 56.280 58.100 0.006 0.000 1.121 15 Y CB 1.164 39.668 38.460 0.072 0.000 1.299 15 Y HN 0.393 nan 8.280 nan 0.000 0.498 16 V N 1.142 121.175 119.914 0.198 0.000 2.760 16 V HA 0.319 4.436 4.120 -0.004 0.000 0.309 16 V C -0.847 175.356 176.094 0.181 0.000 1.077 16 V CA -0.854 61.513 62.300 0.113 0.000 0.910 16 V CB 1.699 33.525 31.823 0.005 0.000 1.008 16 V HN 0.965 nan 8.190 nan 0.000 0.424 17 E N 5.880 126.197 120.200 0.195 0.000 2.417 17 E HA 0.324 4.672 4.350 -0.004 0.000 0.261 17 E C -0.606 176.051 176.600 0.095 0.000 1.000 17 E CA 0.207 56.712 56.400 0.174 0.000 0.919 17 E CB 0.616 30.445 29.700 0.214 0.000 0.955 17 E HN 0.669 nan 8.360 nan 0.000 0.455 18 M N 2.370 122.008 119.600 0.064 0.000 2.691 18 M HA 0.357 4.834 4.480 -0.004 0.000 0.293 18 M C -0.628 175.695 176.300 0.039 0.000 1.259 18 M CA -0.880 54.431 55.300 0.018 0.000 0.827 18 M CB 2.527 35.106 32.600 -0.036 0.000 1.753 18 M HN 0.578 nan 8.290 nan 0.000 0.465 19 T N -0.496 114.078 114.554 0.033 0.000 2.893 19 T HA 0.801 5.148 4.350 -0.004 0.000 0.291 19 T C -0.772 173.959 174.700 0.053 0.000 1.028 19 T CA -0.825 61.300 62.100 0.041 0.000 0.995 19 T CB 1.534 70.423 68.868 0.034 0.000 1.051 19 T HN 0.663 nan 8.240 nan 0.000 0.470 20 V N -0.709 119.228 119.914 0.038 0.000 2.656 20 V HA 0.978 5.095 4.120 -0.004 0.000 0.307 20 V C 0.531 176.682 176.094 0.096 0.000 1.051 20 V CA 0.284 62.597 62.300 0.023 0.000 0.893 20 V CB 0.524 32.231 31.823 -0.193 0.000 0.999 20 V HN 2.039 nan 8.190 nan 0.000 0.426 21 G N 3.379 112.258 108.800 0.132 0.000 2.698 21 G HA2 0.094 4.051 3.960 -0.004 0.000 0.225 21 G HA3 0.094 4.051 3.960 -0.004 0.000 0.225 21 G C -0.331 174.643 174.900 0.123 0.000 1.345 21 G CA -0.278 44.933 45.100 0.184 0.000 0.871 21 G HN 1.819 nan 8.290 nan 0.000 0.540 22 S N 2.382 118.152 115.700 0.116 0.000 2.779 22 S HA 0.683 5.150 4.470 -0.004 0.000 0.293 22 S C -2.282 172.354 174.600 0.061 0.000 1.150 22 S CA -0.463 57.783 58.200 0.076 0.000 1.057 22 S CB 2.728 65.969 63.200 0.069 0.000 1.021 22 S HN 0.778 nan 8.310 nan 0.000 0.485 23 P HA 0.255 nan 4.420 nan 0.000 0.273 23 P C -2.835 174.497 177.300 0.053 0.000 1.250 23 P CA -1.523 61.601 63.100 0.040 0.000 0.793 23 P CB -0.782 30.933 31.700 0.025 0.000 1.011 24 P HA 0.054 nan 4.420 nan 0.000 0.264 24 P C -0.554 176.777 177.300 0.051 0.000 1.193 24 P CA 0.569 63.701 63.100 0.053 0.000 0.763 24 P CB 0.335 32.057 31.700 0.037 0.000 0.810 25 Q N 1.320 121.161 119.800 0.069 0.000 2.271 25 Q HA 0.348 4.685 4.340 -0.004 0.000 0.258 25 Q C -0.084 175.943 176.000 0.045 0.000 0.936 25 Q CA -0.468 55.370 55.803 0.058 0.000 0.909 25 Q CB 1.104 29.900 28.738 0.097 0.000 1.253 25 Q HN 0.343 nan 8.270 nan 0.000 0.440 26 T N 3.624 118.197 114.554 0.033 0.000 2.771 26 T HA 0.513 4.860 4.350 -0.004 0.000 0.291 26 T C -0.408 174.316 174.700 0.039 0.000 0.954 26 T CA -0.271 61.852 62.100 0.038 0.000 1.045 26 T CB 0.179 69.069 68.868 0.036 0.000 0.917 26 T HN 0.311 nan 8.240 nan 0.000 0.484 27 L N 3.625 124.879 121.223 0.052 0.000 2.409 27 L HA 0.466 4.804 4.340 -0.004 0.000 0.262 27 L C -0.054 176.864 176.870 0.080 0.000 0.992 27 L CA -0.930 53.943 54.840 0.055 0.000 0.817 27 L CB 2.341 44.431 42.059 0.052 0.000 1.350 27 L HN 0.552 nan 8.230 nan 0.000 0.411 28 N N 3.109 121.847 118.700 0.063 0.000 2.414 28 N HA 0.451 5.189 4.740 -0.004 0.000 0.256 28 N C -1.133 174.468 175.510 0.151 0.000 1.029 28 N CA -0.534 52.563 53.050 0.079 0.000 0.948 28 N CB 1.142 39.513 38.487 -0.194 0.000 1.102 28 N HN 0.249 nan 8.380 nan 0.000 0.496 29 I N 3.516 124.200 120.570 0.190 0.000 2.382 29 I HA 0.199 4.367 4.170 -0.004 0.000 0.286 29 I C 0.085 176.229 176.117 0.046 0.000 1.002 29 I CA -0.791 60.594 61.300 0.141 0.000 1.135 29 I CB 1.154 39.215 38.000 0.102 0.000 1.288 29 I HN 0.409 nan 8.210 nan 0.000 0.448 30 L N 7.587 128.709 121.223 -0.168 0.000 2.490 30 L HA 0.118 4.456 4.340 -0.004 0.000 0.274 30 L C -0.211 176.503 176.870 -0.260 0.000 1.201 30 L CA 0.480 55.049 54.840 -0.453 0.000 0.869 30 L CB 0.744 42.049 42.059 -1.257 0.000 1.123 30 L HN 0.348 nan 8.230 nan 0.000 0.484 31 V N 4.993 124.790 119.914 -0.195 0.000 2.364 31 V HA 0.324 4.442 4.120 -0.004 0.000 0.272 31 V C -0.607 175.389 176.094 -0.163 0.000 1.036 31 V CA -0.350 61.844 62.300 -0.176 0.000 0.880 31 V CB 1.196 32.931 31.823 -0.145 0.000 0.991 31 V HN 0.801 nan 8.190 nan 0.000 0.460 32 D N 2.889 123.200 120.400 -0.150 0.000 2.620 32 D HA 0.314 4.952 4.640 -0.004 0.000 0.252 32 D C 0.873 177.146 176.300 -0.045 0.000 1.207 32 D CA -0.146 53.808 54.000 -0.076 0.000 0.884 32 D CB 2.169 42.951 40.800 -0.030 0.000 1.262 32 D HN 0.548 nan 8.370 nan 0.000 0.552 33 T N -0.179 114.361 114.554 -0.024 0.000 3.081 33 T HA 0.202 4.549 4.350 -0.004 0.000 0.250 33 T C 1.517 176.345 174.700 0.214 0.000 1.100 33 T CA 0.316 62.443 62.100 0.045 0.000 1.038 33 T CB 0.317 69.088 68.868 -0.162 0.000 0.962 33 T HN 0.305 nan 8.240 nan 0.000 0.516 34 G N 1.034 109.936 108.800 0.170 0.000 3.189 34 G HA2 0.448 4.405 3.960 -0.004 0.000 0.225 34 G HA3 0.448 4.405 3.960 -0.004 0.000 0.225 34 G C 0.353 175.370 174.900 0.196 0.000 1.159 34 G CA 0.196 45.435 45.100 0.231 0.000 0.763 34 G HN 0.801 nan 8.290 nan 0.000 0.549 35 S N -2.205 113.567 115.700 0.121 0.000 2.727 35 S HA 0.669 5.136 4.470 -0.004 0.000 0.278 35 S C -0.183 174.445 174.600 0.047 0.000 1.186 35 S CA -0.065 58.184 58.200 0.082 0.000 0.836 35 S CB 1.631 65.003 63.200 0.286 0.000 1.186 35 S HN -0.013 nan 8.310 nan 0.000 0.499 36 S N 0.061 115.799 115.700 0.062 0.000 2.976 36 S HA 0.379 4.846 4.470 -0.004 0.000 0.252 36 S C -0.916 173.763 174.600 0.133 0.000 0.940 36 S CA -0.426 57.809 58.200 0.058 0.000 1.283 36 S CB -0.254 62.946 63.200 0.000 0.000 1.194 36 S HN 0.672 nan 8.310 nan 0.000 0.662 37 N N 1.408 120.232 118.700 0.208 0.000 2.408 37 N HA 0.457 5.195 4.740 -0.004 0.000 0.280 37 N C -1.296 174.438 175.510 0.373 0.000 1.002 37 N CA -0.412 52.814 53.050 0.293 0.000 0.907 37 N CB 0.710 39.407 38.487 0.350 0.000 1.161 37 N HN 0.123 nan 8.380 nan 0.000 0.488 38 F N 2.982 123.025 119.950 0.155 0.000 2.438 38 F HA 0.612 5.136 4.527 -0.004 0.000 0.360 38 F C -0.266 175.567 175.800 0.056 0.000 1.118 38 F CA -1.414 56.638 58.000 0.086 0.000 1.164 38 F CB -0.543 38.515 39.000 0.096 0.000 1.131 38 F HN 0.478 nan 8.300 nan 0.000 0.527 39 A N 5.791 128.525 122.820 -0.142 0.000 2.475 39 A HA 0.818 5.135 4.320 -0.004 0.000 0.301 39 A C -1.469 175.866 177.584 -0.415 0.000 1.059 39 A CA -0.375 51.389 52.037 -0.455 0.000 0.710 39 A CB 1.654 20.189 19.000 -0.774 0.000 1.288 39 A HN 1.043 nan 8.150 nan 0.000 0.408 40 V N -0.586 119.093 119.914 -0.393 0.000 2.841 40 V HA 0.875 4.993 4.120 -0.004 0.000 0.310 40 V C 0.435 176.516 176.094 -0.022 0.000 1.090 40 V CA -0.318 61.886 62.300 -0.160 0.000 0.930 40 V CB 1.133 32.810 31.823 -0.243 0.000 1.014 40 V HN 1.730 nan 8.190 nan 0.000 0.425 41 G N 2.107 110.974 108.800 0.111 0.000 2.225 41 G HA2 0.468 4.425 3.960 -0.004 0.000 0.245 41 G HA3 0.468 4.425 3.960 -0.004 0.000 0.245 41 G C 0.534 175.511 174.900 0.128 0.000 1.249 41 G CA 0.268 45.409 45.100 0.069 0.000 0.919 41 G HN 1.961 nan 8.290 nan 0.000 0.486 42 A N 1.722 124.597 122.820 0.091 0.000 2.616 42 A HA 0.789 5.106 4.320 -0.004 0.000 0.294 42 A C 0.596 178.178 177.584 -0.004 0.000 1.091 42 A CA 0.586 52.714 52.037 0.151 0.000 0.971 42 A CB 0.095 19.147 19.000 0.086 0.000 1.222 42 A HN 2.039 nan 8.150 nan 0.000 0.521 43 A N -0.000 122.598 122.820 -0.370 0.000 2.582 43 A HA 0.683 5.000 4.320 -0.004 0.000 0.297 43 A C -3.371 173.648 177.584 -0.942 0.000 1.059 43 A CA -1.114 50.546 52.037 -0.628 0.000 0.705 43 A CB 0.500 19.363 19.000 -0.229 0.000 1.279 43 A HN 0.033 nan 8.150 nan 0.000 0.404 44 P HA 0.216 nan 4.420 nan 0.000 0.264 44 P C -0.735 176.383 177.300 -0.304 0.000 1.183 44 P CA 0.715 63.454 63.100 -0.603 0.000 0.763 44 P CB 0.167 31.678 31.700 -0.314 0.000 0.807 45 H N 4.176 123.042 119.070 -0.339 0.000 2.974 45 H HA 0.206 4.760 4.556 -0.004 0.000 0.366 45 H C -2.056 173.094 175.328 -0.296 0.000 1.155 45 H CA -1.914 53.960 56.048 -0.289 0.000 1.186 45 H CB 2.378 31.967 29.762 -0.288 0.000 1.799 45 H HN 0.191 nan 8.280 nan 0.000 0.541 46 P HA -0.062 nan 4.420 nan 0.000 0.225 46 P C 0.658 177.844 177.300 -0.189 0.000 1.148 46 P CA 0.808 63.645 63.100 -0.438 0.000 0.779 46 P CB 0.046 31.368 31.700 -0.630 0.000 0.780 47 F N -0.816 119.246 119.950 0.185 0.000 2.727 47 F HA 0.261 4.785 4.527 -0.004 0.000 0.302 47 F C 1.216 176.798 175.800 -0.364 0.000 1.097 47 F CA -0.657 57.306 58.000 -0.061 0.000 1.330 47 F CB -0.493 38.491 39.000 -0.027 0.000 1.084 47 F HN -0.214 nan 8.300 nan 0.000 0.578 48 L N -0.013 121.098 121.223 -0.187 0.000 2.265 48 L HA 0.295 4.633 4.340 -0.004 0.000 0.289 48 L C 1.034 177.788 176.870 -0.194 0.000 1.033 48 L CA -0.362 54.275 54.840 -0.339 0.000 0.814 48 L CB 1.186 43.023 42.059 -0.371 0.000 1.203 48 L HN 0.157 nan 8.230 nan 0.000 0.423 49 H N 2.535 121.569 119.070 -0.060 0.000 2.395 49 H HA 0.008 4.561 4.556 -0.005 0.000 0.299 49 H C 0.305 175.633 175.328 0.000 0.000 1.070 49 H CA 0.757 56.789 56.048 -0.026 0.000 1.356 49 H CB 0.223 29.955 29.762 -0.049 0.000 1.401 49 H HN 0.512 nan 8.280 nan 0.000 0.524 50 R N -0.325 120.230 120.500 0.091 0.000 2.836 50 R HA 0.470 4.807 4.340 -0.004 0.000 0.269 50 R C -1.682 174.679 176.300 0.102 0.000 1.010 50 R CA -1.103 55.026 56.100 0.047 0.000 0.930 50 R CB 1.669 31.965 30.300 -0.007 0.000 1.218 50 R HN 0.141 nan 8.270 nan 0.000 0.473 51 Y N -2.171 118.104 120.300 -0.041 0.000 2.670 51 Y HA 0.457 5.004 4.550 -0.004 0.000 0.334 51 Y C -1.707 174.226 175.900 0.054 0.000 1.185 51 Y CA -1.772 56.309 58.100 -0.031 0.000 1.053 51 Y CB 0.763 39.178 38.460 -0.076 0.000 1.298 51 Y HN 0.593 nan 8.280 nan 0.000 0.459 52 Y N 2.716 123.068 120.300 0.085 0.000 2.436 52 Y HA 0.381 4.928 4.550 -0.004 0.000 0.343 52 Y C -0.588 175.309 175.900 -0.006 0.000 1.008 52 Y CA -0.827 57.269 58.100 -0.007 0.000 1.241 52 Y CB 0.870 39.322 38.460 -0.014 0.000 1.153 52 Y HN 0.689 nan 8.280 nan 0.000 0.521 53 Q N 7.037 126.673 119.800 -0.274 0.000 2.509 53 Q HA 0.281 4.618 4.340 -0.004 0.000 0.230 53 Q C 0.930 176.574 176.000 -0.593 0.000 1.089 53 Q CA -0.377 55.203 55.803 -0.373 0.000 0.901 53 Q CB 0.893 29.478 28.738 -0.255 0.000 1.208 53 Q HN 0.789 nan 8.270 nan 0.000 0.529 54 R N 1.098 121.056 120.500 -0.903 0.000 2.120 54 R HA -0.187 4.150 4.340 -0.004 0.000 0.234 54 R C 1.986 177.971 176.300 -0.526 0.000 1.123 54 R CA 1.297 56.798 56.100 -0.998 0.000 0.975 54 R CB 0.095 29.595 30.300 -1.334 0.000 0.866 54 R HN 0.587 nan 8.270 nan 0.000 0.446 55 Q N 0.975 120.554 119.800 -0.368 0.000 2.435 55 Q HA -0.062 4.275 4.340 -0.004 0.000 0.207 55 Q C 1.530 177.453 176.000 -0.127 0.000 0.956 55 Q CA 1.169 56.850 55.803 -0.203 0.000 0.917 55 Q CB 0.059 28.704 28.738 -0.154 0.000 0.997 55 Q HN 0.416 nan 8.270 nan 0.000 0.497 56 L N 1.094 122.233 121.223 -0.140 0.000 2.591 56 L HA 0.208 4.545 4.340 -0.004 0.000 0.228 56 L C 0.893 177.746 176.870 -0.028 0.000 1.133 56 L CA 0.002 54.796 54.840 -0.076 0.000 0.880 56 L CB 0.237 42.248 42.059 -0.080 0.000 1.033 56 L HN 0.055 nan 8.230 nan 0.000 0.450 57 S N -0.779 114.910 115.700 -0.018 0.000 2.454 57 S HA 0.220 4.688 4.470 -0.004 0.000 0.306 57 S C 0.990 175.644 174.600 0.090 0.000 1.100 57 S CA -0.389 57.852 58.200 0.068 0.000 1.087 57 S CB 1.694 64.990 63.200 0.159 0.000 1.019 57 S HN 0.241 nan 8.310 nan 0.000 0.480 58 S N 2.518 118.270 115.700 0.086 0.000 2.558 58 S HA -0.002 4.465 4.470 -0.004 0.000 0.217 58 S C 1.224 175.882 174.600 0.097 0.000 0.975 58 S CA 0.731 58.978 58.200 0.079 0.000 0.912 58 S CB -0.502 62.729 63.200 0.052 0.000 0.776 58 S HN 0.850 nan 8.310 nan 0.000 0.526 59 T N -2.283 112.346 114.554 0.125 0.000 3.069 59 T HA 0.239 4.586 4.350 -0.004 0.000 0.252 59 T C 0.234 175.018 174.700 0.141 0.000 1.053 59 T CA -0.517 61.650 62.100 0.112 0.000 0.964 59 T CB -0.712 68.212 68.868 0.093 0.000 1.005 59 T HN 0.420 nan 8.240 nan 0.000 0.532 60 Y N 3.639 123.988 120.300 0.082 0.000 2.650 60 Y HA 0.309 4.856 4.550 -0.005 0.000 0.331 60 Y C 0.159 176.097 175.900 0.063 0.000 1.165 60 Y CA -0.736 57.422 58.100 0.095 0.000 1.473 60 Y CB 0.276 38.783 38.460 0.077 0.000 1.224 60 Y HN 0.058 nan 8.280 nan 0.000 0.533 61 R N 5.062 125.179 120.500 -0.638 0.000 2.494 61 R HA 0.203 4.540 4.340 -0.004 0.000 0.305 61 R C -1.135 174.701 176.300 -0.772 0.000 0.959 61 R CA -1.101 54.692 56.100 -0.511 0.000 0.864 61 R CB 1.264 31.427 30.300 -0.228 0.000 1.159 61 R HN 0.644 nan 8.270 nan 0.000 0.446 62 D N 2.487 122.625 120.400 -0.436 0.000 2.304 62 D HA 0.099 4.736 4.640 -0.004 0.000 0.247 62 D C 0.435 176.677 176.300 -0.096 0.000 1.089 62 D CA -0.143 53.740 54.000 -0.195 0.000 0.910 62 D CB 1.350 42.200 40.800 0.083 0.000 1.199 62 D HN 0.456 nan 8.370 nan 0.000 0.426 63 L N 2.889 124.094 121.223 -0.030 0.000 2.693 63 L HA 0.250 4.587 4.340 -0.004 0.000 0.235 63 L C 0.799 177.686 176.870 0.029 0.000 1.127 63 L CA -0.174 54.665 54.840 -0.002 0.000 0.914 63 L CB 0.036 42.100 42.059 0.007 0.000 1.193 63 L HN 0.431 nan 8.230 nan 0.000 0.502 64 R N 0.836 121.365 120.500 0.048 0.000 3.416 64 R HA -0.208 4.130 4.340 -0.004 0.000 0.263 64 R C -0.255 176.076 176.300 0.051 0.000 1.053 64 R CA 0.525 56.656 56.100 0.052 0.000 0.705 64 R CB -1.533 28.790 30.300 0.037 0.000 1.124 64 R HN 0.154 nan 8.270 nan 0.000 0.444 65 K N -0.220 120.218 120.400 0.064 0.000 2.571 65 K HA 0.422 4.739 4.320 -0.004 0.000 0.252 65 K C -0.312 176.337 176.600 0.082 0.000 0.956 65 K CA 0.038 56.362 56.287 0.062 0.000 0.822 65 K CB 1.775 34.307 32.500 0.053 0.000 1.286 65 K HN 0.160 nan 8.250 nan 0.000 0.439 66 G N 1.348 110.195 108.800 0.078 0.000 2.528 66 G HA2 0.647 4.604 3.960 -0.004 0.000 0.289 66 G HA3 0.647 4.604 3.960 -0.004 0.000 0.289 66 G C -1.244 173.717 174.900 0.102 0.000 1.192 66 G CA -0.470 44.689 45.100 0.098 0.000 0.921 66 G HN 0.588 nan 8.290 nan 0.000 0.512 67 V N 0.129 120.122 119.914 0.131 0.000 3.048 67 V HA 0.673 4.790 4.120 -0.004 0.000 0.303 67 V C -2.052 174.089 176.094 0.078 0.000 1.214 67 V CA -0.968 61.392 62.300 0.101 0.000 0.984 67 V CB 1.999 33.884 31.823 0.105 0.000 1.054 67 V HN 0.874 nan 8.190 nan 0.000 0.430 68 Y N 5.113 125.311 120.300 -0.170 0.000 2.409 68 Y HA 0.827 5.374 4.550 -0.004 0.000 0.343 68 Y C -1.211 174.379 175.900 -0.518 0.000 0.973 68 Y CA -0.638 57.279 58.100 -0.304 0.000 1.064 68 Y CB 2.195 40.544 38.460 -0.185 0.000 1.207 68 Y HN 0.475 nan 8.280 nan 0.000 0.452 69 V N 8.236 127.194 119.914 -1.593 0.000 2.524 69 V HA 0.485 4.602 4.120 -0.004 0.000 0.297 69 V C -2.611 172.543 176.094 -1.568 0.000 1.035 69 V CA -1.594 59.787 62.300 -1.532 0.000 0.867 69 V CB 1.792 32.646 31.823 -1.615 0.000 1.004 69 V HN 0.702 nan 8.190 nan 0.000 0.426 70 P HA 0.626 nan 4.420 nan 0.000 0.293 70 P C -1.840 175.088 177.300 -0.620 0.000 1.291 70 P CA -0.624 62.074 63.100 -0.670 0.000 0.867 70 P CB 1.627 33.133 31.700 -0.324 0.000 1.074 71 Y N -1.147 119.076 120.300 -0.127 0.000 2.605 71 Y HA 0.255 4.802 4.550 -0.005 0.000 0.343 71 Y C 2.159 178.074 175.900 0.024 0.000 1.036 71 Y CA -0.431 57.664 58.100 -0.009 0.000 1.065 71 Y CB 0.934 39.449 38.460 0.091 0.000 1.288 71 Y HN 0.212 nan 8.280 nan 0.000 0.481 72 T N 0.011 114.685 114.554 0.199 0.000 2.602 72 T HA -0.258 4.089 4.350 -0.004 0.000 0.264 72 T C 0.381 175.159 174.700 0.130 0.000 1.085 72 T CA 1.905 64.080 62.100 0.124 0.000 1.164 72 T CB -0.273 68.654 68.868 0.098 0.000 0.860 72 T HN 0.601 nan 8.240 nan 0.000 0.442 73 Q N 1.391 121.292 119.800 0.168 0.000 2.363 73 Q HA 0.551 4.888 4.340 -0.004 0.000 0.265 73 Q C -0.144 175.988 176.000 0.220 0.000 1.032 73 Q CA -0.363 55.529 55.803 0.149 0.000 0.746 73 Q CB 1.332 30.132 28.738 0.103 0.000 1.237 73 Q HN 0.552 nan 8.270 nan 0.000 0.475 74 G N 2.499 111.434 108.800 0.225 0.000 2.570 74 G HA2 0.031 3.988 3.960 -0.004 0.000 0.686 74 G HA3 0.031 3.988 3.960 -0.004 0.000 0.686 74 G C -1.490 173.580 174.900 0.283 0.000 1.257 74 G CA -0.423 44.848 45.100 0.286 0.000 0.846 74 G HN 0.948 nan 8.290 nan 0.000 0.627 75 K N -0.723 119.784 120.400 0.178 0.000 2.575 75 K HA 0.810 5.128 4.320 -0.004 0.000 0.279 75 K C -0.627 175.913 176.600 -0.100 0.000 0.969 75 K CA -1.102 55.141 56.287 -0.073 0.000 0.868 75 K CB 2.162 34.616 32.500 -0.076 0.000 1.457 75 K HN 1.514 nan 8.250 nan 0.000 0.426 76 W N 0.351 121.466 121.300 -0.308 0.000 3.025 76 W HA 0.541 5.198 4.660 -0.004 0.000 0.343 76 W C -1.538 174.889 176.519 -0.154 0.000 1.246 76 W CA -0.744 56.447 57.345 -0.256 0.000 1.178 76 W CB 1.008 30.177 29.460 -0.486 0.000 1.463 76 W HN 0.879 nan 8.180 nan 0.000 0.578 77 E N 1.004 121.430 120.200 0.378 0.000 2.429 77 E HA 0.850 5.197 4.350 -0.004 0.000 0.276 77 E C -0.477 176.391 176.600 0.446 0.000 0.953 77 E CA -0.979 55.632 56.400 0.353 0.000 0.787 77 E CB 2.664 32.512 29.700 0.247 0.000 1.307 77 E HN 0.842 nan 8.360 nan 0.000 0.458 78 G N 0.496 109.521 108.800 0.375 0.000 2.341 78 G HA2 0.324 4.281 3.960 -0.004 0.000 0.299 78 G HA3 0.324 4.281 3.960 -0.004 0.000 0.299 78 G C -1.688 173.344 174.900 0.219 0.000 1.274 78 G CA -0.857 44.400 45.100 0.261 0.000 0.853 78 G HN 0.395 nan 8.290 nan 0.000 0.493 79 E N -0.005 120.300 120.200 0.174 0.000 2.151 79 E HA 0.586 4.934 4.350 -0.004 0.000 0.275 79 E C -0.144 176.564 176.600 0.181 0.000 0.936 79 E CA -0.395 56.104 56.400 0.164 0.000 0.777 79 E CB 1.752 31.543 29.700 0.152 0.000 1.108 79 E HN 0.416 nan 8.360 nan 0.000 0.401 80 L N 2.669 123.989 121.223 0.162 0.000 2.367 80 L HA 0.544 4.881 4.340 -0.004 0.000 0.275 80 L C 0.829 177.779 176.870 0.134 0.000 1.129 80 L CA 0.027 54.954 54.840 0.146 0.000 0.839 80 L CB 0.723 42.852 42.059 0.116 0.000 1.133 80 L HN 0.590 nan 8.230 nan 0.000 0.453 81 G N 1.078 109.958 108.800 0.134 0.000 3.022 81 G HA2 0.712 4.669 3.960 -0.004 0.000 0.284 81 G HA3 0.712 4.669 3.960 -0.004 0.000 0.284 81 G C -1.008 173.882 174.900 -0.017 0.000 1.375 81 G CA -0.248 44.843 45.100 -0.016 0.000 0.902 81 G HN 0.499 nan 8.290 nan 0.000 0.538 82 T N -2.117 112.360 114.554 -0.128 0.000 2.907 82 T HA 0.716 5.064 4.350 -0.004 0.000 0.292 82 T C -1.486 173.215 174.700 0.003 0.000 1.043 82 T CA -0.649 61.439 62.100 -0.020 0.000 1.003 82 T CB 2.725 71.580 68.868 -0.023 0.000 1.084 82 T HN 0.526 nan 8.240 nan 0.000 0.483 83 D N 0.110 120.570 120.400 0.100 0.000 2.639 83 D HA 0.314 4.951 4.640 -0.004 0.000 0.271 83 D C -0.859 175.520 176.300 0.132 0.000 1.254 83 D CA -0.693 53.394 54.000 0.145 0.000 0.810 83 D CB 1.916 42.884 40.800 0.281 0.000 1.351 83 D HN 0.663 nan 8.370 nan 0.000 0.427 84 L N 1.292 122.588 121.223 0.121 0.000 2.410 84 L HA 0.380 4.718 4.340 -0.004 0.000 0.273 84 L C -0.195 176.749 176.870 0.125 0.000 1.144 84 L CA -0.280 54.621 54.840 0.101 0.000 0.863 84 L CB 0.896 43.000 42.059 0.076 0.000 1.140 84 L HN 0.101 nan 8.230 nan 0.000 0.463 85 V N 2.637 122.636 119.914 0.142 0.000 2.709 85 V HA 0.565 4.683 4.120 -0.004 0.000 0.308 85 V C -0.166 176.013 176.094 0.141 0.000 1.062 85 V CA -0.425 61.984 62.300 0.181 0.000 0.901 85 V CB 2.276 34.302 31.823 0.339 0.000 1.003 85 V HN 0.931 nan 8.190 nan 0.000 0.425 86 S N 4.282 120.039 115.700 0.094 0.000 2.627 86 S HA 0.811 5.278 4.470 -0.004 0.000 0.283 86 S C -1.154 173.463 174.600 0.028 0.000 1.127 86 S CA -0.773 57.467 58.200 0.067 0.000 0.863 86 S CB 1.994 65.216 63.200 0.037 0.000 1.121 86 S HN 0.456 nan 8.310 nan 0.000 0.479 87 I N 2.247 122.829 120.570 0.021 0.000 2.405 87 I HA 0.367 4.535 4.170 -0.004 0.000 0.280 87 I C -1.931 174.170 176.117 -0.026 0.000 1.027 87 I CA -2.273 59.025 61.300 -0.003 0.000 1.161 87 I CB 1.776 39.779 38.000 0.005 0.000 1.300 87 I HN 0.473 nan 8.210 nan 0.000 0.463 88 P HA -0.201 nan 4.420 nan 0.000 0.215 88 P C 0.514 177.602 177.300 -0.353 0.000 1.163 88 P CA 1.647 64.606 63.100 -0.235 0.000 0.894 88 P CB 0.036 31.555 31.700 -0.301 0.000 0.791 89 H N -1.279 117.809 119.070 0.029 0.000 2.533 89 H HA 0.515 5.068 4.556 -0.005 0.000 0.281 89 H C 0.966 176.314 175.328 0.033 0.000 1.238 89 H CA 0.020 56.087 56.048 0.031 0.000 1.024 89 H CB -0.091 29.689 29.762 0.030 0.000 1.604 89 H HN 0.140 nan 8.280 nan 0.000 0.531 90 G N 1.150 109.999 108.800 0.082 0.000 3.166 90 G HA2 0.328 4.285 3.960 -0.004 0.000 0.267 90 G HA3 0.328 4.285 3.960 -0.004 0.000 0.267 90 G C -2.655 172.283 174.900 0.063 0.000 1.256 90 G CA -1.248 43.900 45.100 0.080 0.000 0.859 90 G HN -0.049 nan 8.290 nan 0.000 0.590 91 P HA 0.143 nan 4.420 nan 0.000 0.274 91 P C -0.744 176.575 177.300 0.032 0.000 1.231 91 P CA -0.318 62.815 63.100 0.054 0.000 0.790 91 P CB 0.924 32.658 31.700 0.057 0.000 0.951 92 N N 1.775 120.491 118.700 0.025 0.000 3.050 92 N HA 0.226 4.963 4.740 -0.004 0.000 0.289 92 N C -0.558 174.956 175.510 0.006 0.000 1.209 92 N CA -0.225 52.832 53.050 0.012 0.000 1.154 92 N CB -0.991 37.503 38.487 0.013 0.000 1.444 92 N HN 0.226 nan 8.380 nan 0.000 0.529 93 V N -1.525 118.391 119.914 0.004 0.000 3.181 93 V HA 0.717 4.834 4.120 -0.004 0.000 0.308 93 V C -0.324 175.769 176.094 -0.002 0.000 1.214 93 V CA -0.900 61.395 62.300 -0.009 0.000 1.053 93 V CB 1.766 33.570 31.823 -0.031 0.000 1.069 93 V HN 0.143 nan 8.190 nan 0.000 0.441 94 T N 2.091 116.637 114.554 -0.013 0.000 2.809 94 T HA 0.730 5.078 4.350 -0.004 0.000 0.284 94 T C -0.324 174.360 174.700 -0.028 0.000 0.992 94 T CA -0.377 61.724 62.100 0.000 0.000 0.957 94 T CB 1.270 70.143 68.868 0.007 0.000 0.942 94 T HN 1.415 nan 8.240 nan 0.000 0.439 95 V N 1.285 121.183 119.914 -0.026 0.000 2.881 95 V HA 0.715 4.833 4.120 -0.004 0.000 0.316 95 V C -0.055 176.023 176.094 -0.026 0.000 1.070 95 V CA -1.578 60.673 62.300 -0.083 0.000 0.976 95 V CB 1.723 33.405 31.823 -0.235 0.000 1.038 95 V HN 0.841 nan 8.190 nan 0.000 0.446 96 R N 1.980 122.453 120.500 -0.044 0.000 2.202 96 R HA 0.739 5.076 4.340 -0.004 0.000 0.334 96 R C -0.302 175.992 176.300 -0.010 0.000 1.036 96 R CA 0.293 56.391 56.100 -0.003 0.000 0.878 96 R CB 0.649 30.943 30.300 -0.010 0.000 1.067 96 R HN 1.201 nan 8.270 nan 0.000 0.457 97 A N 4.229 127.093 122.820 0.073 0.000 2.413 97 A HA 0.429 4.746 4.320 -0.004 0.000 0.307 97 A C -0.996 176.700 177.584 0.187 0.000 1.087 97 A CA -1.095 51.017 52.037 0.126 0.000 0.750 97 A CB 1.226 20.381 19.000 0.259 0.000 1.296 97 A HN 0.794 nan 8.150 nan 0.000 0.423 98 N N 0.749 119.559 118.700 0.182 0.000 2.458 98 N HA 0.314 5.051 4.740 -0.004 0.000 0.258 98 N C -0.768 174.873 175.510 0.218 0.000 1.219 98 N CA 0.737 53.889 53.050 0.170 0.000 0.902 98 N CB 0.479 39.059 38.487 0.156 0.000 1.076 98 N HN 0.519 nan 8.380 nan 0.000 0.455 99 I N 0.606 121.246 120.570 0.116 0.000 2.571 99 I HA 0.295 4.463 4.170 -0.004 0.000 0.289 99 I C -0.459 175.669 176.117 0.018 0.000 1.115 99 I CA -1.039 60.240 61.300 -0.035 0.000 1.045 99 I CB 1.978 39.919 38.000 -0.099 0.000 1.238 99 I HN 0.355 nan 8.210 nan 0.000 0.424 100 A N 4.960 127.744 122.820 -0.059 0.000 2.260 100 A HA 0.742 5.059 4.320 -0.004 0.000 0.312 100 A C 0.384 177.912 177.584 -0.094 0.000 1.321 100 A CA -0.435 51.606 52.037 0.007 0.000 0.928 100 A CB 0.502 19.562 19.000 0.100 0.000 1.158 100 A HN 0.832 nan 8.150 nan 0.000 0.542 101 A N 3.869 126.729 122.820 0.066 0.000 2.484 101 A HA 0.474 4.791 4.320 -0.004 0.000 0.268 101 A C 0.146 177.736 177.584 0.010 0.000 1.114 101 A CA -0.033 52.053 52.037 0.081 0.000 0.780 101 A CB -0.449 18.628 19.000 0.128 0.000 1.061 101 A HN 0.758 nan 8.150 nan 0.000 0.505 102 I N 3.726 124.255 120.570 -0.070 0.000 2.352 102 I HA 0.123 4.291 4.170 -0.004 0.000 0.290 102 I C 1.578 177.735 176.117 0.066 0.000 1.036 102 I CA 0.171 61.439 61.300 -0.053 0.000 1.336 102 I CB 1.356 39.244 38.000 -0.187 0.000 1.407 102 I HN 0.895 nan 8.210 nan 0.000 0.497 103 T N 1.197 115.818 114.554 0.111 0.000 3.018 103 T HA 0.251 4.598 4.350 -0.004 0.000 0.246 103 T C 0.630 175.401 174.700 0.117 0.000 1.026 103 T CA 0.027 62.179 62.100 0.086 0.000 1.081 103 T CB 0.396 69.306 68.868 0.069 0.000 0.970 103 T HN 0.503 nan 8.240 nan 0.000 0.475 104 E N 0.977 121.277 120.200 0.167 0.000 2.288 104 E HA 0.606 4.953 4.350 -0.004 0.000 0.268 104 E C -1.315 175.422 176.600 0.228 0.000 0.885 104 E CA -0.739 55.768 56.400 0.179 0.000 0.767 104 E CB 2.387 32.173 29.700 0.144 0.000 1.220 104 E HN 0.493 nan 8.360 nan 0.000 0.427 105 S N 1.200 117.039 115.700 0.231 0.000 2.570 105 S HA 0.531 4.999 4.470 -0.004 0.000 0.270 105 S C -1.552 173.179 174.600 0.218 0.000 1.149 105 S CA -1.054 57.276 58.200 0.218 0.000 0.837 105 S CB 2.104 65.410 63.200 0.178 0.000 1.124 105 S HN 0.476 nan 8.310 nan 0.000 0.465 106 D N 0.254 120.775 120.400 0.201 0.000 2.575 106 D HA 0.455 5.092 4.640 -0.004 0.000 0.250 106 D C -0.664 175.762 176.300 0.210 0.000 1.279 106 D CA -0.481 53.635 54.000 0.194 0.000 0.925 106 D CB 0.813 41.706 40.800 0.156 0.000 1.261 106 D HN 0.723 nan 8.370 nan 0.000 0.567 107 K N 1.832 122.366 120.400 0.224 0.000 3.130 107 K HA -0.268 4.049 4.320 -0.004 0.000 0.282 107 K C 0.337 177.058 176.600 0.201 0.000 1.145 107 K CA 0.991 57.400 56.287 0.203 0.000 0.831 107 K CB -1.643 30.953 32.500 0.159 0.000 1.226 107 K HN 0.439 nan 8.250 nan 0.000 0.478 108 F N 0.515 120.458 119.950 -0.011 0.000 2.222 108 F HA 0.254 4.779 4.527 -0.005 0.000 0.285 108 F C 0.634 176.310 175.800 -0.206 0.000 1.068 108 F CA 0.063 57.977 58.000 -0.143 0.000 1.265 108 F CB 0.328 39.150 39.000 -0.296 0.000 1.087 108 F HN -0.096 nan 8.300 nan 0.000 0.511 109 F N 2.115 121.998 119.950 -0.112 0.000 2.484 109 F HA 0.289 4.814 4.527 -0.005 0.000 0.360 109 F C 0.103 175.717 175.800 -0.311 0.000 1.101 109 F CA -0.358 57.381 58.000 -0.435 0.000 1.251 109 F CB -0.054 38.672 39.000 -0.457 0.000 1.132 109 F HN -0.242 nan 8.300 nan 0.000 0.570 110 I N 2.774 123.090 120.570 -0.423 0.000 2.441 110 I HA 0.196 4.364 4.170 -0.004 0.000 0.295 110 I C -0.024 175.720 176.117 -0.623 0.000 0.994 110 I CA -0.984 60.047 61.300 -0.447 0.000 1.144 110 I CB 1.385 39.189 38.000 -0.326 0.000 1.314 110 I HN 0.456 nan 8.210 nan 0.000 0.445 111 N N 4.401 122.554 118.700 -0.913 0.000 2.452 111 N HA 0.162 4.900 4.740 -0.004 0.000 0.266 111 N C 0.769 176.005 175.510 -0.457 0.000 1.175 111 N CA 1.099 53.558 53.050 -0.987 0.000 0.945 111 N CB 0.832 38.565 38.487 -1.256 0.000 1.063 111 N HN 0.862 nan 8.380 nan 0.000 0.472 112 G N 2.159 110.771 108.800 -0.313 0.000 2.148 112 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.254 112 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.254 112 G C 1.017 175.812 174.900 -0.175 0.000 0.981 112 G CA 0.919 45.922 45.100 -0.161 0.000 0.670 112 G HN 0.861 nan 8.290 nan 0.000 0.528 113 S N -0.107 115.399 115.700 -0.322 0.000 2.387 113 S HA -0.003 4.464 4.470 -0.004 0.000 0.226 113 S C 1.527 175.946 174.600 -0.302 0.000 1.026 113 S CA 1.428 59.422 58.200 -0.343 0.000 0.972 113 S CB -0.201 62.557 63.200 -0.737 0.000 0.814 113 S HN 1.738 nan 8.310 nan 0.000 0.477 114 N N -0.071 118.398 118.700 -0.385 0.000 2.984 114 N HA -0.117 4.620 4.740 -0.004 0.000 0.227 114 N C -0.278 174.932 175.510 -0.501 0.000 0.903 114 N CA 1.478 54.353 53.050 -0.290 0.000 0.995 114 N CB -1.928 36.486 38.487 -0.122 0.000 1.065 114 N HN 0.861 nan 8.380 nan 0.000 0.585 115 W N 0.177 121.179 121.300 -0.496 0.000 2.436 115 W HA 0.693 5.351 4.660 -0.004 0.000 0.347 115 W C -0.018 176.375 176.519 -0.209 0.000 1.136 115 W CA -0.393 56.693 57.345 -0.431 0.000 1.286 115 W CB 0.290 29.578 29.460 -0.287 0.000 1.253 115 W HN 0.037 nan 8.180 nan 0.000 0.617 116 E N 0.904 121.229 120.200 0.208 0.000 2.921 116 E HA 0.407 4.754 4.350 -0.004 0.000 0.203 116 E C 0.257 177.036 176.600 0.300 0.000 0.975 116 E CA -0.144 56.297 56.400 0.068 0.000 1.225 116 E CB 1.133 30.799 29.700 -0.058 0.000 1.048 116 E HN 0.695 nan 8.360 nan 0.000 0.477 117 G N 0.317 109.451 108.800 0.557 0.000 2.441 117 G HA2 0.544 4.501 3.960 -0.004 0.000 0.294 117 G HA3 0.544 4.501 3.960 -0.004 0.000 0.294 117 G C -1.902 173.160 174.900 0.269 0.000 1.393 117 G CA -0.739 44.589 45.100 0.381 0.000 0.796 117 G HN 0.072 nan 8.290 nan 0.000 0.494 118 I N 0.021 120.702 120.570 0.185 0.000 2.571 118 I HA 0.558 4.726 4.170 -0.004 0.000 0.289 118 I C -1.574 174.664 176.117 0.202 0.000 1.115 118 I CA -1.056 60.302 61.300 0.096 0.000 1.045 118 I CB 1.867 39.962 38.000 0.158 0.000 1.238 118 I HN 0.527 nan 8.210 nan 0.000 0.424 119 L N 8.621 129.877 121.223 0.055 0.000 2.297 119 L HA 0.662 4.999 4.340 -0.004 0.000 0.277 119 L C 0.116 176.966 176.870 -0.033 0.000 1.040 119 L CA -0.047 54.775 54.840 -0.030 0.000 0.867 119 L CB 0.825 42.700 42.059 -0.307 0.000 1.244 119 L HN 0.616 nan 8.230 nan 0.000 0.433 120 G N 4.997 113.847 108.800 0.084 0.000 2.358 120 G HA2 0.374 4.331 3.960 -0.004 0.000 0.273 120 G HA3 0.374 4.331 3.960 -0.004 0.000 0.273 120 G C 0.366 175.264 174.900 -0.003 0.000 1.215 120 G CA -0.409 44.732 45.100 0.070 0.000 0.910 120 G HN 0.746 nan 8.290 nan 0.000 0.467 121 L N 2.075 123.257 121.223 -0.068 0.000 2.667 121 L HA 0.283 4.620 4.340 -0.004 0.000 0.232 121 L C 1.862 178.710 176.870 -0.037 0.000 1.138 121 L CA -0.065 54.692 54.840 -0.138 0.000 0.921 121 L CB -0.069 41.735 42.059 -0.425 0.000 1.180 121 L HN 0.606 nan 8.230 nan 0.000 0.487 122 A N -0.878 121.897 122.820 -0.075 0.000 2.896 122 A HA 0.457 4.775 4.320 -0.004 0.000 0.232 122 A C -0.652 176.718 177.584 -0.357 0.000 1.809 122 A CA 0.071 51.891 52.037 -0.361 0.000 0.855 122 A CB -0.001 18.818 19.000 -0.301 0.000 1.773 122 A HN 0.080 nan 8.150 nan 0.000 0.644 123 Y N -2.579 117.631 120.300 -0.151 0.000 2.534 123 Y HA 0.499 5.046 4.550 -0.005 0.000 0.329 123 Y C 1.558 177.441 175.900 -0.027 0.000 1.154 123 Y CA -0.040 58.028 58.100 -0.054 0.000 1.192 123 Y CB 1.430 39.858 38.460 -0.054 0.000 1.275 123 Y HN 0.669 nan 8.280 nan 0.000 0.491 124 A N 0.737 123.681 122.820 0.208 0.000 1.915 124 A HA -0.333 3.984 4.320 -0.004 0.000 0.220 124 A C 1.992 179.627 177.584 0.084 0.000 1.198 124 A CA 2.441 54.548 52.037 0.118 0.000 0.647 124 A CB -0.923 18.140 19.000 0.105 0.000 0.825 124 A HN 0.972 nan 8.150 nan 0.000 0.456 125 E N 0.106 120.365 120.200 0.099 0.000 2.187 125 E HA -0.208 4.139 4.350 -0.004 0.000 0.199 125 E C 1.486 178.124 176.600 0.063 0.000 1.004 125 E CA 1.747 58.196 56.400 0.081 0.000 0.813 125 E CB -0.384 29.379 29.700 0.104 0.000 0.736 125 E HN 0.844 nan 8.360 nan 0.000 0.468 126 I N -2.763 117.805 120.570 -0.004 0.000 3.976 126 I HA 0.427 4.594 4.170 -0.004 0.000 0.337 126 I C 0.415 176.471 176.117 -0.100 0.000 1.359 126 I CA -0.501 60.732 61.300 -0.113 0.000 1.098 126 I CB 0.503 38.248 38.000 -0.426 0.000 1.027 126 I HN -0.025 nan 8.210 nan 0.000 0.394 127 A N 2.272 125.072 122.820 -0.033 0.000 2.450 127 A HA 0.486 4.803 4.320 -0.004 0.000 0.255 127 A C 0.239 177.812 177.584 -0.019 0.000 1.096 127 A CA -0.329 51.703 52.037 -0.010 0.000 0.778 127 A CB 0.247 19.270 19.000 0.038 0.000 1.031 127 A HN 0.291 nan 8.150 nan 0.000 0.494 128 R N 2.734 123.206 120.500 -0.046 0.000 2.531 128 R HA 0.276 4.613 4.340 -0.004 0.000 0.273 128 R C -1.993 174.311 176.300 0.007 0.000 1.070 128 R CA -2.370 53.699 56.100 -0.050 0.000 1.112 128 R CB -0.198 30.013 30.300 -0.148 0.000 1.049 128 R HN 0.435 nan 8.270 nan 0.000 0.508 129 P HA -0.084 nan 4.420 nan 0.000 0.219 129 P C -0.181 177.124 177.300 0.009 0.000 1.150 129 P CA 1.304 64.410 63.100 0.010 0.000 0.814 129 P CB 0.308 32.024 31.700 0.027 0.000 0.787 130 D N -2.156 118.254 120.400 0.018 0.000 2.677 130 D HA 0.018 4.655 4.640 -0.004 0.000 0.298 130 D C -0.487 175.829 176.300 0.026 0.000 1.250 130 D CA -0.466 53.546 54.000 0.019 0.000 0.888 130 D CB 0.378 41.190 40.800 0.019 0.000 1.397 130 D HN -0.169 nan 8.370 nan 0.000 0.461 131 D N -0.940 119.477 120.400 0.028 0.000 2.392 131 D HA -0.124 4.514 4.640 -0.004 0.000 0.228 131 D C 1.413 177.736 176.300 0.038 0.000 1.003 131 D CA 0.878 54.900 54.000 0.036 0.000 0.917 131 D CB -0.217 40.604 40.800 0.035 0.000 0.890 131 D HN 0.267 nan 8.370 nan 0.000 0.532 132 S N -0.695 115.025 115.700 0.033 0.000 2.528 132 S HA 0.023 4.490 4.470 -0.004 0.000 0.219 132 S C 0.871 175.494 174.600 0.039 0.000 0.985 132 S CA -0.605 57.614 58.200 0.032 0.000 0.914 132 S CB -0.436 62.779 63.200 0.025 0.000 0.776 132 S HN 0.221 nan 8.310 nan 0.000 0.526 133 L N 4.227 125.478 121.223 0.047 0.000 2.462 133 L HA 0.246 4.583 4.340 -0.004 0.000 0.283 133 L C 0.310 177.222 176.870 0.070 0.000 1.166 133 L CA -0.248 54.629 54.840 0.061 0.000 0.964 133 L CB -0.364 41.739 42.059 0.073 0.000 1.294 133 L HN 0.385 nan 8.230 nan 0.000 0.449 134 E N 6.799 127.035 120.200 0.060 0.000 2.417 134 E HA 0.180 4.527 4.350 -0.004 0.000 0.261 134 E C -2.421 174.227 176.600 0.081 0.000 1.000 134 E CA -1.445 54.990 56.400 0.059 0.000 0.919 134 E CB 0.244 29.962 29.700 0.031 0.000 0.955 134 E HN 0.376 nan 8.360 nan 0.000 0.455 135 P HA -0.025 nan 4.420 nan 0.000 0.277 135 P C 0.076 177.457 177.300 0.134 0.000 1.240 135 P CA -0.457 62.727 63.100 0.139 0.000 0.798 135 P CB 0.573 32.347 31.700 0.124 0.000 0.979 136 F N 1.988 121.963 119.950 0.043 0.000 2.085 136 F HA -0.301 4.223 4.527 -0.005 0.000 0.299 136 F C 1.992 177.765 175.800 -0.046 0.000 1.096 136 F CA 1.818 59.795 58.000 -0.039 0.000 1.227 136 F CB -0.728 38.155 39.000 -0.194 0.000 0.983 136 F HN 0.196 nan 8.300 nan 0.000 0.482 137 F N 1.180 121.149 119.950 0.031 0.000 2.234 137 F HA -0.130 4.394 4.527 -0.005 0.000 0.299 137 F C 1.971 177.702 175.800 -0.115 0.000 1.087 137 F CA 1.899 59.870 58.000 -0.048 0.000 1.340 137 F CB -0.606 38.392 39.000 -0.002 0.000 1.031 137 F HN -0.019 nan 8.300 nan 0.000 0.500 138 D N -0.706 119.697 120.400 0.005 0.000 2.117 138 D HA -0.156 4.481 4.640 -0.004 0.000 0.197 138 D C 2.428 178.617 176.300 -0.185 0.000 0.987 138 D CA 1.666 55.642 54.000 -0.040 0.000 0.829 138 D CB -0.437 40.389 40.800 0.043 0.000 0.961 138 D HN 0.156 nan 8.370 nan 0.000 0.460 139 S N 0.365 115.912 115.700 -0.256 0.000 2.368 139 S HA -0.133 4.335 4.470 -0.004 0.000 0.225 139 S C 1.850 176.212 174.600 -0.396 0.000 1.030 139 S CA 0.496 58.522 58.200 -0.291 0.000 0.999 139 S CB -0.359 62.655 63.200 -0.309 0.000 0.844 139 S HN 0.215 nan 8.310 nan 0.000 0.459 140 L N 1.988 122.834 121.223 -0.628 0.000 2.042 140 L HA -0.022 4.315 4.340 -0.004 0.000 0.210 140 L C 2.098 178.695 176.870 -0.455 0.000 1.076 140 L CA 1.605 56.070 54.840 -0.625 0.000 0.749 140 L CB -0.598 40.962 42.059 -0.833 0.000 0.893 140 L HN 0.138 nan 8.230 nan 0.000 0.432 141 V N -0.495 119.143 119.914 -0.459 0.000 2.548 141 V HA -0.195 3.922 4.120 -0.004 0.000 0.249 141 V C 2.641 178.633 176.094 -0.170 0.000 1.055 141 V CA 1.715 63.845 62.300 -0.283 0.000 1.065 141 V CB -0.611 31.089 31.823 -0.206 0.000 0.681 141 V HN 0.457 nan 8.190 nan 0.000 0.462 142 K N -0.314 119.983 120.400 -0.171 0.000 2.116 142 K HA -0.097 4.220 4.320 -0.004 0.000 0.203 142 K C 2.045 178.562 176.600 -0.138 0.000 1.052 142 K CA 1.135 57.352 56.287 -0.117 0.000 0.952 142 K CB 0.064 32.508 32.500 -0.094 0.000 0.729 142 K HN 0.486 nan 8.250 nan 0.000 0.446 143 Q N -0.300 119.392 119.800 -0.180 0.000 2.392 143 Q HA 0.003 4.341 4.340 -0.004 0.000 0.203 143 Q C 0.407 176.277 176.000 -0.216 0.000 0.917 143 Q CA 0.454 56.150 55.803 -0.178 0.000 0.939 143 Q CB 1.099 29.735 28.738 -0.170 0.000 1.063 143 Q HN 0.293 nan 8.270 nan 0.000 0.516 144 T N -4.526 109.882 114.554 -0.244 0.000 2.618 144 T HA 0.241 4.588 4.350 -0.004 0.000 0.293 144 T C -0.225 174.310 174.700 -0.276 0.000 1.093 144 T CA -0.727 61.202 62.100 -0.285 0.000 1.061 144 T CB 0.775 69.535 68.868 -0.180 0.000 1.498 144 T HN 0.104 nan 8.240 nan 0.000 0.494 145 H N -1.007 118.033 119.070 -0.050 0.000 2.542 145 H HA 0.478 5.032 4.556 -0.004 0.000 0.283 145 H C 0.122 175.438 175.328 -0.021 0.000 1.059 145 H CA -0.432 55.598 56.048 -0.030 0.000 1.162 145 H CB 0.463 30.217 29.762 -0.013 0.000 1.539 145 H HN 0.243 nan 8.280 nan 0.000 0.543 146 V N 4.025 123.966 119.914 0.045 0.000 2.452 146 V HA -0.032 4.085 4.120 -0.004 0.000 0.286 146 V C -1.780 174.344 176.094 0.051 0.000 0.995 146 V CA -1.083 61.235 62.300 0.031 0.000 1.116 146 V CB -0.040 31.754 31.823 -0.049 0.000 0.954 146 V HN 0.203 nan 8.190 nan 0.000 0.473 147 P HA -0.013 nan 4.420 nan 0.000 0.269 147 P C -0.005 177.412 177.300 0.195 0.000 1.211 147 P CA -0.099 63.078 63.100 0.128 0.000 0.781 147 P CB 0.328 32.106 31.700 0.130 0.000 0.877 148 N N 1.991 120.816 118.700 0.208 0.000 2.968 148 N HA 0.306 5.043 4.740 -0.004 0.000 0.271 148 N C -0.950 174.776 175.510 0.361 0.000 1.174 148 N CA -0.114 53.137 53.050 0.335 0.000 1.096 148 N CB -1.230 37.411 38.487 0.256 0.000 1.403 148 N HN 0.335 nan 8.380 nan 0.000 0.522 149 L N -0.595 120.893 121.223 0.441 0.000 2.789 149 L HA 0.729 5.066 4.340 -0.004 0.000 0.258 149 L C -1.771 175.278 176.870 0.298 0.000 0.966 149 L CA -1.147 53.834 54.840 0.235 0.000 0.916 149 L CB 1.076 43.203 42.059 0.114 0.000 1.475 149 L HN 0.037 nan 8.230 nan 0.000 0.418 150 F N -0.634 119.305 119.950 -0.018 0.000 2.686 150 F HA 0.928 5.452 4.527 -0.005 0.000 0.311 150 F C -1.150 174.614 175.800 -0.060 0.000 1.128 150 F CA -0.744 57.232 58.000 -0.041 0.000 0.946 150 F CB 1.640 40.534 39.000 -0.177 0.000 1.336 150 F HN 0.520 nan 8.300 nan 0.000 0.457 151 S N 1.708 117.429 115.700 0.035 0.000 2.526 151 S HA 0.775 5.242 4.470 -0.004 0.000 0.293 151 S C -1.187 173.333 174.600 -0.133 0.000 1.092 151 S CA -0.727 57.318 58.200 -0.258 0.000 0.980 151 S CB 1.770 64.681 63.200 -0.482 0.000 1.048 151 S HN 0.654 nan 8.310 nan 0.000 0.483 152 L N 2.586 123.668 121.223 -0.234 0.000 2.333 152 L HA 0.539 4.876 4.340 -0.004 0.000 0.280 152 L C -0.246 176.480 176.870 -0.240 0.000 1.004 152 L CA -0.322 54.434 54.840 -0.139 0.000 0.820 152 L CB 1.685 43.734 42.059 -0.017 0.000 1.247 152 L HN 0.556 nan 8.230 nan 0.000 0.416 153 Q N 5.536 125.260 119.800 -0.127 0.000 2.401 153 Q HA 0.488 4.825 4.340 -0.004 0.000 0.260 153 Q C -1.814 174.136 176.000 -0.083 0.000 1.034 153 Q CA -0.550 55.242 55.803 -0.017 0.000 0.737 153 Q CB 1.260 30.115 28.738 0.196 0.000 1.227 153 Q HN 0.622 nan 8.270 nan 0.000 0.488 154 L N 2.647 123.774 121.223 -0.160 0.000 2.309 154 L HA 0.650 4.987 4.340 -0.004 0.000 0.282 154 L C -0.530 176.287 176.870 -0.088 0.000 1.036 154 L CA -0.868 53.789 54.840 -0.305 0.000 0.806 154 L CB 1.652 43.274 42.059 -0.728 0.000 1.220 154 L HN 0.599 nan 8.230 nan 0.000 0.429 155 c N 1.272 119.897 118.600 0.042 0.000 2.614 155 c HA 0.830 5.397 4.570 -0.004 0.000 0.320 155 c C 0.728 174.925 174.090 0.177 0.000 1.200 155 c CA -0.766 55.619 56.329 0.092 0.000 1.700 155 c CB 1.391 43.944 42.510 0.071 0.000 2.275 155 c HN 0.940 nan 8.230 nan 0.000 0.492 156 G N 0.744 109.609 108.800 0.108 0.000 2.434 156 G HA2 0.624 4.581 3.960 -0.004 0.000 0.330 156 G HA3 0.624 4.581 3.960 -0.004 0.000 0.330 156 G C 0.193 175.133 174.900 0.067 0.000 1.155 156 G CA 0.215 45.377 45.100 0.104 0.000 0.917 156 G HN 1.331 nan 8.290 nan 0.000 0.493 170 V N 1.601 121.489 119.914 -0.044 0.000 2.513 170 V HA 0.882 4.999 4.120 -0.004 0.000 0.299 170 V C 0.478 176.553 176.094 -0.032 0.000 1.035 170 V CA 0.646 62.911 62.300 -0.058 0.000 0.889 170 V CB 1.267 32.961 31.823 -0.214 0.000 0.988 170 V HN 0.750 nan 8.190 nan 0.000 0.440 171 G N 2.592 111.455 108.800 0.104 0.000 2.708 171 G HA2 0.884 4.842 3.960 -0.004 0.000 0.289 171 G HA3 0.884 4.842 3.960 -0.004 0.000 0.289 171 G C -0.488 174.506 174.900 0.157 0.000 1.416 171 G CA -0.097 45.064 45.100 0.101 0.000 0.829 171 G HN 1.345 nan 8.290 nan 0.000 0.480 172 G N -1.331 107.511 108.800 0.069 0.000 2.333 172 G HA2 0.565 4.522 3.960 -0.004 0.000 0.288 172 G HA3 0.565 4.522 3.960 -0.004 0.000 0.288 172 G C -1.190 173.715 174.900 0.007 0.000 1.286 172 G CA 0.140 45.256 45.100 0.026 0.000 0.865 172 G HN 1.310 nan 8.290 nan 0.000 0.506 173 S N -0.364 115.341 115.700 0.008 0.000 2.526 173 S HA 0.696 5.163 4.470 -0.004 0.000 0.293 173 S C -0.397 174.210 174.600 0.012 0.000 1.092 173 S CA -0.508 57.711 58.200 0.030 0.000 0.980 173 S CB 1.798 65.050 63.200 0.087 0.000 1.048 173 S HN 0.765 nan 8.310 nan 0.000 0.483 174 M N 4.238 123.851 119.600 0.022 0.000 2.036 174 M HA 0.434 4.912 4.480 -0.004 0.000 0.337 174 M C -1.633 174.718 176.300 0.086 0.000 1.012 174 M CA -0.697 54.622 55.300 0.032 0.000 0.962 174 M CB 0.120 32.709 32.600 -0.020 0.000 1.423 174 M HN 0.466 nan 8.290 nan 0.000 0.405 175 I N 6.616 127.259 120.570 0.122 0.000 2.291 175 I HA 0.252 4.419 4.170 -0.004 0.000 0.292 175 I C -0.157 176.083 176.117 0.205 0.000 1.064 175 I CA -0.272 61.124 61.300 0.160 0.000 1.269 175 I CB -0.049 38.068 38.000 0.195 0.000 1.418 175 I HN 0.703 nan 8.210 nan 0.000 0.485 176 I N 5.183 125.875 120.570 0.205 0.000 2.325 176 I HA 0.419 4.586 4.170 -0.004 0.000 0.291 176 I C 1.155 177.432 176.117 0.268 0.000 1.019 176 I CA 0.346 61.817 61.300 0.284 0.000 1.302 176 I CB 1.296 39.434 38.000 0.229 0.000 1.401 176 I HN 0.852 nan 8.210 nan 0.000 0.485 177 G N 3.719 112.719 108.800 0.334 0.000 2.176 177 G HA2 -0.043 3.914 3.960 -0.004 0.000 0.232 177 G HA3 -0.043 3.914 3.960 -0.004 0.000 0.232 177 G C 0.212 175.236 174.900 0.205 0.000 0.986 177 G CA -0.268 44.983 45.100 0.252 0.000 0.643 177 G HN 1.215 nan 8.290 nan 0.000 0.522 178 G N -1.174 107.749 108.800 0.205 0.000 2.348 178 G HA2 0.571 4.529 3.960 -0.004 0.000 0.296 178 G HA3 0.571 4.529 3.960 -0.004 0.000 0.296 178 G C -1.658 173.354 174.900 0.187 0.000 1.258 178 G CA -0.263 44.946 45.100 0.181 0.000 0.868 178 G HN 0.828 nan 8.290 nan 0.000 0.488 179 I N 0.933 121.632 120.570 0.215 0.000 2.498 179 I HA 0.339 4.506 4.170 -0.004 0.000 0.290 179 I C -1.399 174.867 176.117 0.248 0.000 1.032 179 I CA -0.662 60.781 61.300 0.240 0.000 1.073 179 I CB 2.306 40.363 38.000 0.095 0.000 1.251 179 I HN 0.342 nan 8.210 nan 0.000 0.426 180 D N 5.362 125.908 120.400 0.243 0.000 2.412 180 D HA 0.192 4.829 4.640 -0.004 0.000 0.224 180 D C 0.997 177.266 176.300 -0.053 0.000 1.093 180 D CA -0.154 53.937 54.000 0.152 0.000 0.850 180 D CB 0.745 41.626 40.800 0.135 0.000 1.046 180 D HN 0.541 nan 8.370 nan 0.000 0.507 181 H N 1.438 120.435 119.070 -0.123 0.000 2.521 181 H HA -0.080 4.474 4.556 -0.003 0.000 0.286 181 H C 1.660 176.668 175.328 -0.533 0.000 1.034 181 H CA 0.938 56.768 56.048 -0.363 0.000 1.278 181 H CB 0.489 30.112 29.762 -0.232 0.000 1.386 181 H HN 0.352 nan 8.280 nan 0.000 0.567 182 S N 0.575 116.148 115.700 -0.212 0.000 2.562 182 S HA 0.025 4.492 4.470 -0.004 0.000 0.221 182 S C 1.727 176.184 174.600 -0.239 0.000 0.975 182 S CA 0.138 58.212 58.200 -0.211 0.000 0.918 182 S CB -0.266 62.873 63.200 -0.102 0.000 0.772 182 S HN 0.270 nan 8.310 nan 0.000 0.531 183 L N 0.463 121.502 121.223 -0.306 0.000 2.607 183 L HA 0.372 4.710 4.340 -0.004 0.000 0.228 183 L C 0.190 176.919 176.870 -0.235 0.000 1.123 183 L CA -0.387 54.320 54.840 -0.221 0.000 0.890 183 L CB -0.184 41.801 42.059 -0.124 0.000 1.103 183 L HN 0.535 nan 8.230 nan 0.000 0.468 184 Y N -2.644 117.407 120.300 -0.416 0.000 2.638 184 Y HA 0.755 5.303 4.550 -0.003 0.000 0.339 184 Y C -0.146 175.628 175.900 -0.210 0.000 1.084 184 Y CA -1.403 56.515 58.100 -0.303 0.000 1.068 184 Y CB 0.824 39.069 38.460 -0.358 0.000 1.294 184 Y HN -0.104 nan 8.280 nan 0.000 0.480 185 T N -1.433 113.119 114.554 -0.003 0.000 2.940 185 T HA 0.783 5.130 4.350 -0.004 0.000 0.288 185 T C 0.455 175.233 174.700 0.130 0.000 1.045 185 T CA -0.315 61.758 62.100 -0.045 0.000 1.018 185 T CB 1.029 69.838 68.868 -0.098 0.000 1.151 185 T HN 2.167 nan 8.240 nan 0.000 0.529 186 G N 0.977 109.816 108.800 0.065 0.000 2.645 186 G HA2 -0.095 3.863 3.960 -0.004 0.000 0.246 186 G HA3 -0.095 3.863 3.960 -0.004 0.000 0.246 186 G C -0.132 174.857 174.900 0.148 0.000 1.322 186 G CA -0.217 44.945 45.100 0.103 0.000 0.898 186 G HN 1.130 nan 8.290 nan 0.000 0.573 187 S N -0.601 115.153 115.700 0.090 0.000 2.585 187 S HA 0.587 5.054 4.470 -0.004 0.000 0.277 187 S C 0.691 175.161 174.600 -0.217 0.000 1.241 187 S CA -0.545 57.615 58.200 -0.066 0.000 1.041 187 S CB 1.140 64.192 63.200 -0.246 0.000 0.987 187 S HN 0.623 nan 8.310 nan 0.000 0.512 188 L N 2.739 123.739 121.223 -0.372 0.000 2.410 188 L HA 0.180 4.517 4.340 -0.004 0.000 0.273 188 L C -0.851 175.530 176.870 -0.814 0.000 1.144 188 L CA 0.033 54.507 54.840 -0.609 0.000 0.863 188 L CB 0.240 41.873 42.059 -0.711 0.000 1.140 188 L HN 0.641 nan 8.230 nan 0.000 0.463 189 W N 3.247 124.138 121.300 -0.682 0.000 2.433 189 W HA 0.423 5.081 4.660 -0.003 0.000 0.315 189 W C -0.448 175.457 176.519 -1.022 0.000 1.087 189 W CA -0.215 56.592 57.345 -0.897 0.000 1.205 189 W CB 0.632 29.256 29.460 -1.393 0.000 1.288 189 W HN 0.214 nan 8.180 nan 0.000 0.504 190 Y N 1.348 121.508 120.300 -0.233 0.000 2.420 190 Y HA 0.566 5.113 4.550 -0.005 0.000 0.334 190 Y C 0.556 176.654 175.900 0.329 0.000 1.094 190 Y CA -0.790 57.311 58.100 0.000 0.000 1.126 190 Y CB 2.116 40.558 38.460 -0.030 0.000 1.217 190 Y HN 0.175 nan 8.280 nan 0.000 0.462 191 T N 4.135 119.014 114.554 0.542 0.000 2.861 191 T HA 0.481 4.828 4.350 -0.004 0.000 0.287 191 T C -2.934 171.948 174.700 0.304 0.000 1.003 191 T CA -2.531 59.849 62.100 0.467 0.000 0.977 191 T CB 1.112 70.254 68.868 0.458 0.000 0.996 191 T HN 0.217 nan 8.240 nan 0.000 0.448 192 P HA 0.244 nan 4.420 nan 0.000 0.268 192 P C -0.404 177.013 177.300 0.194 0.000 1.204 192 P CA -0.097 63.110 63.100 0.178 0.000 0.768 192 P CB 0.157 31.941 31.700 0.140 0.000 0.842 193 I N 3.913 124.604 120.570 0.202 0.000 2.483 193 I HA 0.063 4.230 4.170 -0.004 0.000 0.291 193 I C 2.033 178.255 176.117 0.174 0.000 1.112 193 I CA 0.131 61.575 61.300 0.241 0.000 1.350 193 I CB 0.144 38.325 38.000 0.301 0.000 1.419 193 I HN 0.420 nan 8.210 nan 0.000 0.523 194 R N 5.720 126.329 120.500 0.180 0.000 2.127 194 R HA -0.049 4.288 4.340 -0.004 0.000 0.238 194 R C 0.706 177.058 176.300 0.087 0.000 1.134 194 R CA 1.333 57.514 56.100 0.134 0.000 0.975 194 R CB 0.230 30.623 30.300 0.155 0.000 0.865 194 R HN 0.641 nan 8.270 nan 0.000 0.447 195 R N -0.489 120.079 120.500 0.113 0.000 2.664 195 R HA 0.066 4.403 4.340 -0.004 0.000 0.260 195 R C -1.747 174.574 176.300 0.034 0.000 1.062 195 R CA -0.495 55.608 56.100 0.005 0.000 0.902 195 R CB 1.261 31.496 30.300 -0.107 0.000 1.258 195 R HN 0.057 nan 8.270 nan 0.000 0.465 196 E N 4.578 124.643 120.200 -0.225 0.000 2.069 196 E HA 0.129 4.476 4.350 -0.004 0.000 0.254 196 E C -0.271 176.093 176.600 -0.393 0.000 1.088 196 E CA -0.190 55.776 56.400 -0.724 0.000 1.017 196 E CB 0.357 29.402 29.700 -1.090 0.000 1.226 196 E HN 0.484 nan 8.360 nan 0.000 0.458 197 W N 1.347 122.488 121.300 -0.264 0.000 4.559 197 W HA 0.202 4.859 4.660 -0.005 0.000 0.172 197 W C -0.226 176.242 176.519 -0.085 0.000 3.305 197 W CA -0.261 57.014 57.345 -0.117 0.000 1.529 197 W CB -0.620 28.785 29.460 -0.091 0.000 1.951 197 W HN 0.013 nan 8.180 nan 0.000 0.514 198 Y N 0.769 120.900 120.300 -0.282 0.000 2.260 198 Y HA 0.243 4.790 4.550 -0.005 0.000 0.339 198 Y C -0.058 175.804 175.900 -0.063 0.000 1.317 198 Y CA -0.210 57.707 58.100 -0.304 0.000 1.514 198 Y CB 0.044 38.175 38.460 -0.550 0.000 1.382 198 Y HN -0.172 nan 8.280 nan 0.000 0.581 199 Y N 1.101 121.621 120.300 0.366 0.000 2.530 199 Y HA 0.086 4.633 4.550 -0.004 0.000 0.340 199 Y C 0.406 176.486 175.900 0.300 0.000 1.247 199 Y CA -0.345 57.983 58.100 0.381 0.000 1.727 199 Y CB -0.524 38.182 38.460 0.410 0.000 1.613 199 Y HN 0.386 nan 8.280 nan 0.000 0.464 200 E N 2.870 123.307 120.200 0.395 0.000 2.229 200 E HA 0.468 4.816 4.350 -0.004 0.000 0.283 200 E C -0.801 175.964 176.600 0.276 0.000 1.030 200 E CA -0.523 56.069 56.400 0.322 0.000 0.836 200 E CB 0.884 30.856 29.700 0.453 0.000 1.068 200 E HN 0.438 nan 8.360 nan 0.000 0.401 201 V N 1.541 121.582 119.914 0.211 0.000 3.126 201 V HA 0.636 4.754 4.120 -0.004 0.000 0.314 201 V C -0.464 175.704 176.094 0.123 0.000 1.138 201 V CA -0.985 61.418 62.300 0.171 0.000 1.034 201 V CB 1.718 33.636 31.823 0.158 0.000 1.075 201 V HN 0.557 nan 8.190 nan 0.000 0.442 202 I N 2.364 122.989 120.570 0.092 0.000 2.389 202 I HA 0.475 4.642 4.170 -0.004 0.000 0.288 202 I C -0.423 175.701 176.117 0.012 0.000 0.999 202 I CA -0.430 60.913 61.300 0.070 0.000 1.129 202 I CB 1.669 39.717 38.000 0.080 0.000 1.288 202 I HN 0.473 nan 8.210 nan 0.000 0.444 203 I N 6.850 127.427 120.570 0.012 0.000 2.365 203 I HA 0.141 4.308 4.170 -0.004 0.000 0.291 203 I C 1.088 177.213 176.117 0.013 0.000 1.004 203 I CA -0.268 60.994 61.300 -0.063 0.000 1.311 203 I CB 1.647 39.582 38.000 -0.108 0.000 1.401 203 I HN 0.500 nan 8.210 nan 0.000 0.491 204 V N 2.854 122.737 119.914 -0.051 0.000 3.635 204 V HA 0.393 4.510 4.120 -0.004 0.000 0.266 204 V C 0.604 176.691 176.094 -0.011 0.000 1.316 204 V CA 0.112 62.421 62.300 0.015 0.000 1.060 204 V CB 0.180 31.989 31.823 -0.023 0.000 0.820 204 V HN 0.886 nan 8.190 nan 0.000 0.447 205 R N -0.587 119.808 120.500 -0.174 0.000 2.663 205 R HA 0.731 5.069 4.340 -0.004 0.000 0.267 205 R C -2.403 173.679 176.300 -0.363 0.000 1.038 205 R CA -0.369 55.572 56.100 -0.265 0.000 0.886 205 R CB 2.763 32.720 30.300 -0.573 0.000 1.249 205 R HN 0.065 nan 8.270 nan 0.000 0.463 206 V N 2.286 121.996 119.914 -0.341 0.000 2.668 206 V HA 0.414 4.531 4.120 -0.004 0.000 0.304 206 V C -0.981 175.051 176.094 -0.103 0.000 1.071 206 V CA -0.754 61.375 62.300 -0.285 0.000 0.894 206 V CB 1.997 33.527 31.823 -0.488 0.000 1.008 206 V HN 0.763 nan 8.190 nan 0.000 0.425 207 E N 4.327 124.508 120.200 -0.031 0.000 2.238 207 E HA 0.643 4.990 4.350 -0.004 0.000 0.267 207 E C -1.339 175.256 176.600 -0.009 0.000 0.887 207 E CA -0.733 55.668 56.400 0.002 0.000 0.769 207 E CB 2.950 32.692 29.700 0.070 0.000 1.187 207 E HN 0.515 nan 8.360 nan 0.000 0.416 208 I N 3.078 123.650 120.570 0.003 0.000 2.410 208 I HA 0.178 4.345 4.170 -0.004 0.000 0.286 208 I C -0.248 175.891 176.117 0.038 0.000 1.009 208 I CA -0.664 60.646 61.300 0.017 0.000 1.111 208 I CB 1.289 39.294 38.000 0.008 0.000 1.262 208 I HN 0.548 nan 8.210 nan 0.000 0.443 209 N N 4.942 123.676 118.700 0.057 0.000 2.727 209 N HA -0.206 4.531 4.740 -0.004 0.000 0.249 209 N C 0.914 176.457 175.510 0.056 0.000 1.048 209 N CA 1.451 54.542 53.050 0.068 0.000 0.714 209 N CB -0.734 37.801 38.487 0.081 0.000 0.959 209 N HN 1.146 nan 8.380 nan 0.000 0.544 210 G N -1.878 106.951 108.800 0.048 0.000 2.176 210 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.253 210 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.253 210 G C -0.260 174.663 174.900 0.038 0.000 0.979 210 G CA 0.396 45.526 45.100 0.050 0.000 0.641 210 G HN 0.470 nan 8.290 nan 0.000 0.530 211 Q N 0.812 120.628 119.800 0.027 0.000 2.333 211 Q HA 0.330 4.667 4.340 -0.004 0.000 0.265 211 Q C -0.940 175.061 176.000 0.002 0.000 0.989 211 Q CA -0.722 55.089 55.803 0.013 0.000 0.842 211 Q CB 1.880 30.625 28.738 0.012 0.000 1.262 211 Q HN 0.346 nan 8.270 nan 0.000 0.451 212 D N 2.282 122.675 120.400 -0.010 0.000 2.424 212 D HA -0.032 4.605 4.640 -0.004 0.000 0.244 212 D C 0.483 176.785 176.300 0.003 0.000 1.134 212 D CA -0.107 53.880 54.000 -0.022 0.000 0.881 212 D CB 1.099 41.874 40.800 -0.041 0.000 1.191 212 D HN 0.343 nan 8.370 nan 0.000 0.445 213 L N 3.630 124.871 121.223 0.030 0.000 2.554 213 L HA 0.019 4.356 4.340 -0.004 0.000 0.226 213 L C 1.506 178.406 176.870 0.050 0.000 1.137 213 L CA 0.741 55.613 54.840 0.052 0.000 0.863 213 L CB -0.418 41.703 42.059 0.102 0.000 0.985 213 L HN 0.532 nan 8.230 nan 0.000 0.451 214 K N -2.461 117.964 120.400 0.042 0.000 3.584 214 K HA -0.232 4.085 4.320 -0.004 0.000 0.300 214 K C 0.393 176.988 176.600 -0.007 0.000 1.285 214 K CA 1.136 57.429 56.287 0.010 0.000 1.008 214 K CB -2.144 30.354 32.500 -0.003 0.000 1.271 214 K HN 0.358 nan 8.250 nan 0.000 0.447 215 M N 1.832 121.427 119.600 -0.008 0.000 2.242 215 M HA 0.123 4.600 4.480 -0.004 0.000 0.344 215 M C 0.612 176.813 176.300 -0.165 0.000 1.140 215 M CA -0.174 55.062 55.300 -0.106 0.000 1.160 215 M CB 0.333 32.821 32.600 -0.187 0.000 1.491 215 M HN -0.048 nan 8.290 nan 0.000 0.459 216 D N 1.628 121.927 120.400 -0.169 0.000 2.533 216 D HA -0.040 4.597 4.640 -0.004 0.000 0.236 216 D C 0.943 177.064 176.300 -0.299 0.000 1.137 216 D CA -0.158 53.748 54.000 -0.157 0.000 0.867 216 D CB 0.918 41.656 40.800 -0.103 0.000 1.170 216 D HN 0.848 nan 8.370 nan 0.000 0.474 217 c N 3.704 122.200 118.600 -0.174 0.000 2.456 217 c HA 0.081 4.648 4.570 -0.004 0.000 0.279 217 c C 2.107 176.142 174.090 -0.091 0.000 1.427 217 c CA -0.310 55.931 56.329 -0.147 0.000 1.778 217 c CB -0.579 42.022 42.510 0.151 0.000 1.842 217 c HN 0.610 nan 8.230 nan 0.000 0.531 218 K N 1.043 121.413 120.400 -0.049 0.000 2.160 218 K HA -0.142 4.175 4.320 -0.004 0.000 0.206 218 K C 2.113 178.743 176.600 0.050 0.000 1.047 218 K CA 1.625 57.941 56.287 0.048 0.000 0.930 218 K CB -0.144 32.400 32.500 0.074 0.000 0.720 218 K HN 0.603 nan 8.250 nan 0.000 0.450 219 E N 0.027 120.149 120.200 -0.131 0.000 2.110 219 E HA -0.179 4.169 4.350 -0.004 0.000 0.193 219 E C 1.935 178.496 176.600 -0.065 0.000 0.988 219 E CA 1.282 57.597 56.400 -0.141 0.000 0.804 219 E CB -0.265 29.250 29.700 -0.308 0.000 0.745 219 E HN 0.430 nan 8.360 nan 0.000 0.458 220 Y N 1.108 121.450 120.300 0.071 0.000 2.352 220 Y HA -0.048 4.500 4.550 -0.004 0.000 0.292 220 Y C 1.655 177.591 175.900 0.059 0.000 1.136 220 Y CA 0.760 58.889 58.100 0.048 0.000 1.227 220 Y CB -0.250 38.219 38.460 0.015 0.000 0.991 220 Y HN 0.060 nan 8.280 nan 0.000 0.545 221 N N -1.043 117.782 118.700 0.208 0.000 2.234 221 N HA -0.055 4.683 4.740 -0.004 0.000 0.227 221 N C -0.415 175.133 175.510 0.063 0.000 1.151 221 N CA -0.211 52.923 53.050 0.139 0.000 0.865 221 N CB -0.216 38.360 38.487 0.148 0.000 1.066 221 N HN 0.247 nan 8.380 nan 0.000 0.515 222 Y N 3.167 123.450 120.300 -0.028 0.000 2.813 222 Y HA -0.204 4.344 4.550 -0.004 0.000 0.394 222 Y C 0.814 176.497 175.900 -0.361 0.000 1.407 222 Y CA 0.917 58.908 58.100 -0.181 0.000 1.878 222 Y CB -0.554 37.834 38.460 -0.121 0.000 1.310 222 Y HN 0.188 nan 8.280 nan 0.000 0.470 223 D N 1.211 120.876 120.400 -1.225 0.000 3.196 223 D HA -0.194 4.443 4.640 -0.004 0.000 0.237 223 D C -1.007 175.112 176.300 -0.301 0.000 0.807 223 D CA 1.747 55.160 54.000 -0.979 0.000 2.019 223 D CB -1.045 39.297 40.800 -0.763 0.000 1.261 223 D HN 0.640 nan 8.370 nan 0.000 0.608 224 K N -0.109 120.185 120.400 -0.176 0.000 2.583 224 K HA 0.645 4.962 4.320 -0.004 0.000 0.260 224 K C -1.610 174.949 176.600 -0.068 0.000 0.931 224 K CA -0.722 55.547 56.287 -0.030 0.000 0.849 224 K CB 1.709 34.207 32.500 -0.003 0.000 1.347 224 K HN 0.096 nan 8.250 nan 0.000 0.425 225 S N 2.936 118.640 115.700 0.007 0.000 2.525 225 S HA 0.697 5.165 4.470 -0.004 0.000 0.290 225 S C 0.084 174.691 174.600 0.012 0.000 1.152 225 S CA -0.842 57.359 58.200 0.002 0.000 1.072 225 S CB 0.521 63.747 63.200 0.042 0.000 1.027 225 S HN 0.592 nan 8.310 nan 0.000 0.500 226 I N -1.401 119.165 120.570 -0.007 0.000 2.969 226 I HA 0.694 4.862 4.170 -0.004 0.000 0.307 226 I C -1.310 174.881 176.117 0.124 0.000 1.149 226 I CA -1.352 59.983 61.300 0.058 0.000 1.008 226 I CB 1.860 39.821 38.000 -0.064 0.000 1.232 226 I HN 0.247 nan 8.210 nan 0.000 0.435 227 V N 2.759 122.816 119.914 0.240 0.000 2.334 227 V HA 0.267 4.384 4.120 -0.004 0.000 0.267 227 V C -0.714 175.532 176.094 0.253 0.000 1.040 227 V CA 0.137 62.589 62.300 0.254 0.000 0.866 227 V CB 0.455 32.470 31.823 0.321 0.000 1.019 227 V HN 0.744 nan 8.190 nan 0.000 0.468 228 D N 3.366 123.866 120.400 0.167 0.000 2.462 228 D HA 0.194 4.831 4.640 -0.004 0.000 0.249 228 D C 1.221 177.584 176.300 0.105 0.000 1.117 228 D CA -0.109 53.976 54.000 0.142 0.000 0.900 228 D CB 1.485 42.351 40.800 0.110 0.000 1.039 228 D HN 0.481 nan 8.370 nan 0.000 0.516 229 S N 1.526 117.276 115.700 0.084 0.000 2.603 229 S HA 0.034 4.502 4.470 -0.004 0.000 0.229 229 S C 1.699 176.323 174.600 0.040 0.000 0.972 229 S CA 0.403 58.632 58.200 0.048 0.000 0.935 229 S CB 0.069 63.264 63.200 -0.008 0.000 0.769 229 S HN 0.397 nan 8.310 nan 0.000 0.536 230 G N -0.165 108.658 108.800 0.037 0.000 3.088 230 G HA2 0.245 4.203 3.960 -0.004 0.000 0.217 230 G HA3 0.245 4.203 3.960 -0.004 0.000 0.217 230 G C 0.298 175.217 174.900 0.030 0.000 1.159 230 G CA -0.028 45.074 45.100 0.004 0.000 0.760 230 G HN 0.473 nan 8.290 nan 0.000 0.550 231 T N -0.207 114.383 114.554 0.059 0.000 2.925 231 T HA 0.411 4.759 4.350 -0.004 0.000 0.285 231 T C 1.505 176.246 174.700 0.067 0.000 1.021 231 T CA -0.293 61.841 62.100 0.057 0.000 1.042 231 T CB 1.765 70.665 68.868 0.052 0.000 1.037 231 T HN -0.021 nan 8.240 nan 0.000 0.481 232 T N 3.044 117.633 114.554 0.060 0.000 2.732 232 T HA 0.017 4.365 4.350 -0.004 0.000 0.261 232 T C 0.978 175.713 174.700 0.058 0.000 1.040 232 T CA 0.837 62.978 62.100 0.069 0.000 1.145 232 T CB -0.124 68.777 68.868 0.055 0.000 0.866 232 T HN 0.395 nan 8.240 nan 0.000 0.427 233 N N 1.007 119.724 118.700 0.028 0.000 2.408 233 N HA 0.372 5.109 4.740 -0.004 0.000 0.260 233 N C -0.810 174.704 175.510 0.006 0.000 1.242 233 N CA -0.657 52.394 53.050 0.001 0.000 0.959 233 N CB 0.345 38.809 38.487 -0.038 0.000 1.201 233 N HN 0.082 nan 8.380 nan 0.000 0.511 234 L N 1.358 122.573 121.223 -0.013 0.000 2.295 234 L HA 0.333 4.670 4.340 -0.004 0.000 0.288 234 L C -0.518 176.338 176.870 -0.024 0.000 1.079 234 L CA -0.027 54.805 54.840 -0.014 0.000 0.830 234 L CB -0.207 41.838 42.059 -0.023 0.000 1.200 234 L HN 0.360 nan 8.230 nan 0.000 0.438 235 R N 5.384 125.874 120.500 -0.017 0.000 2.338 235 R HA 0.686 5.023 4.340 -0.004 0.000 0.317 235 R C -1.143 175.165 176.300 0.013 0.000 0.968 235 R CA -0.429 55.655 56.100 -0.026 0.000 0.849 235 R CB 1.250 31.520 30.300 -0.049 0.000 1.128 235 R HN 0.608 nan 8.270 nan 0.000 0.448 236 L N 4.391 125.651 121.223 0.062 0.000 2.334 236 L HA 0.559 4.896 4.340 -0.004 0.000 0.276 236 L C -2.201 174.742 176.870 0.122 0.000 1.014 236 L CA -2.640 52.276 54.840 0.127 0.000 0.815 236 L CB 1.939 44.128 42.059 0.216 0.000 1.268 236 L HN 0.326 nan 8.230 nan 0.000 0.428 237 P HA -0.004 nan 4.420 nan 0.000 0.266 237 P C 0.333 177.695 177.300 0.102 0.000 1.195 237 P CA -0.196 62.956 63.100 0.086 0.000 0.768 237 P CB 0.675 32.432 31.700 0.095 0.000 0.838 238 K N 3.280 123.711 120.400 0.052 0.000 2.067 238 K HA -0.352 3.965 4.320 -0.004 0.000 0.226 238 K C 1.814 178.480 176.600 0.109 0.000 1.046 238 K CA 2.113 58.452 56.287 0.088 0.000 0.967 238 K CB -0.240 32.256 32.500 -0.007 0.000 0.749 238 K HN 0.185 nan 8.250 nan 0.000 0.456 239 K N 0.424 120.837 120.400 0.021 0.000 2.026 239 K HA -0.102 4.216 4.320 -0.004 0.000 0.208 239 K C 2.135 178.755 176.600 0.033 0.000 1.048 239 K CA 1.615 57.903 56.287 0.002 0.000 0.929 239 K CB -0.420 32.047 32.500 -0.054 0.000 0.713 239 K HN 0.196 nan 8.250 nan 0.000 0.439 240 V N 0.987 120.944 119.914 0.072 0.000 2.358 240 V HA -0.210 3.908 4.120 -0.004 0.000 0.246 240 V C 2.211 178.377 176.094 0.120 0.000 1.047 240 V CA 1.700 64.076 62.300 0.126 0.000 1.035 240 V CB -0.636 31.324 31.823 0.228 0.000 0.658 240 V HN 0.195 nan 8.190 nan 0.000 0.452 241 F N 1.432 121.405 119.950 0.038 0.000 2.095 241 F HA -0.205 4.319 4.527 -0.005 0.000 0.298 241 F C 2.339 178.164 175.800 0.041 0.000 1.104 241 F CA 2.203 60.228 58.000 0.042 0.000 1.232 241 F CB -0.232 38.793 39.000 0.040 0.000 0.987 241 F HN 0.198 nan 8.300 nan 0.000 0.475 242 E N 0.231 120.394 120.200 -0.060 0.000 2.051 242 E HA -0.206 4.141 4.350 -0.004 0.000 0.192 242 E C 2.403 178.898 176.600 -0.175 0.000 0.991 242 E CA 1.181 57.495 56.400 -0.143 0.000 0.799 242 E CB -0.506 29.189 29.700 -0.009 0.000 0.748 242 E HN 0.499 nan 8.360 nan 0.000 0.449 243 A N 1.372 124.134 122.820 -0.096 0.000 1.908 243 A HA -0.187 4.131 4.320 -0.004 0.000 0.218 243 A C 2.377 179.891 177.584 -0.116 0.000 1.181 243 A CA 1.857 53.845 52.037 -0.082 0.000 0.627 243 A CB -0.762 18.224 19.000 -0.023 0.000 0.818 243 A HN 0.313 nan 8.150 nan 0.000 0.445 244 A N -0.661 122.077 122.820 -0.137 0.000 1.877 244 A HA -0.015 4.303 4.320 -0.004 0.000 0.216 244 A C 2.252 179.724 177.584 -0.187 0.000 1.186 244 A CA 1.881 53.838 52.037 -0.134 0.000 0.620 244 A CB -0.959 17.975 19.000 -0.110 0.000 0.822 244 A HN 0.410 nan 8.150 nan 0.000 0.443 245 V N 0.201 119.912 119.914 -0.339 0.000 2.358 245 V HA -0.255 3.863 4.120 -0.004 0.000 0.246 245 V C 2.527 178.367 176.094 -0.424 0.000 1.047 245 V CA 2.349 64.401 62.300 -0.413 0.000 1.035 245 V CB -0.684 30.802 31.823 -0.561 0.000 0.658 245 V HN 0.712 nan 8.190 nan 0.000 0.452 246 K N 0.153 120.365 120.400 -0.314 0.000 2.074 246 K HA -0.209 4.108 4.320 -0.004 0.000 0.209 246 K C 2.284 178.769 176.600 -0.192 0.000 1.048 246 K CA 2.031 58.173 56.287 -0.242 0.000 0.926 246 K CB -0.225 32.177 32.500 -0.163 0.000 0.713 246 K HN 0.439 nan 8.250 nan 0.000 0.444 247 S N 0.627 116.239 115.700 -0.147 0.000 2.371 247 S HA -0.025 4.442 4.470 -0.004 0.000 0.224 247 S C 1.832 176.386 174.600 -0.076 0.000 1.029 247 S CA 1.173 59.321 58.200 -0.087 0.000 0.978 247 S CB -0.156 63.016 63.200 -0.047 0.000 0.833 247 S HN 0.288 nan 8.310 nan 0.000 0.466 248 I N 1.199 121.713 120.570 -0.093 0.000 2.315 248 I HA -0.159 4.008 4.170 -0.004 0.000 0.248 248 I C 2.361 178.407 176.117 -0.117 0.000 1.117 248 I CA 1.043 62.349 61.300 0.010 0.000 1.404 248 I CB -0.285 37.819 38.000 0.173 0.000 1.071 248 I HN 0.219 nan 8.210 nan 0.000 0.419 249 K N 1.143 121.292 120.400 -0.418 0.000 2.002 249 K HA -0.161 4.156 4.320 -0.004 0.000 0.209 249 K C 2.331 178.834 176.600 -0.161 0.000 1.048 249 K CA 1.648 57.684 56.287 -0.418 0.000 0.930 249 K CB -0.267 31.898 32.500 -0.557 0.000 0.714 249 K HN 0.284 nan 8.250 nan 0.000 0.438 250 A N 1.433 124.169 122.820 -0.140 0.000 1.865 250 A HA -0.179 4.139 4.320 -0.004 0.000 0.217 250 A C 2.359 179.910 177.584 -0.054 0.000 1.191 250 A CA 2.097 54.086 52.037 -0.081 0.000 0.623 250 A CB -0.935 18.023 19.000 -0.070 0.000 0.826 250 A HN 0.377 nan 8.150 nan 0.000 0.444 251 A N -0.258 122.540 122.820 -0.038 0.000 2.076 251 A HA -0.039 4.279 4.320 -0.004 0.000 0.220 251 A C 2.150 179.690 177.584 -0.074 0.000 1.160 251 A CA 2.255 54.280 52.037 -0.019 0.000 0.653 251 A CB -0.599 18.424 19.000 0.038 0.000 0.801 251 A HN 1.152 nan 8.150 nan 0.000 0.455 252 S N -1.161 114.473 115.700 -0.110 0.000 2.629 252 S HA 0.074 4.541 4.470 -0.004 0.000 0.236 252 S C 1.463 176.008 174.600 -0.092 0.000 1.010 252 S CA 0.707 58.779 58.200 -0.213 0.000 0.981 252 S CB -0.390 62.523 63.200 -0.478 0.000 0.919 252 S HN 0.817 nan 8.310 nan 0.000 0.514 253 S N 1.607 117.279 115.700 -0.047 0.000 2.428 253 S HA -0.226 4.241 4.470 -0.004 0.000 0.240 253 S C 1.706 176.298 174.600 -0.014 0.000 1.036 253 S CA 1.886 60.076 58.200 -0.016 0.000 1.009 253 S CB -1.727 61.457 63.200 -0.027 0.000 0.803 253 S HN 0.544 nan 8.310 nan 0.000 0.486 254 T N 1.253 115.784 114.554 -0.038 0.000 3.052 254 T HA -0.005 4.342 4.350 -0.004 0.000 0.270 254 T C 0.454 175.144 174.700 -0.018 0.000 1.147 254 T CA 0.918 62.997 62.100 -0.034 0.000 1.089 254 T CB -0.323 68.512 68.868 -0.054 0.000 0.875 254 T HN 0.673 nan 8.240 nan 0.000 0.541 261 F N 1.285 121.191 119.950 -0.074 0.000 2.134 261 F HA 0.080 4.604 4.527 -0.005 0.000 0.299 261 F C 2.076 177.793 175.800 -0.137 0.000 1.097 261 F CA 1.827 59.706 58.000 -0.201 0.000 1.264 261 F CB -0.113 38.609 39.000 -0.464 0.000 1.001 261 F HN 0.264 nan 8.300 nan 0.000 0.479 262 W N 0.513 121.875 121.300 0.102 0.000 2.611 262 W HA 0.011 4.668 4.660 -0.005 0.000 0.251 262 W C 1.508 178.184 176.519 0.263 0.000 1.265 262 W CA 0.205 57.548 57.345 -0.004 0.000 1.295 262 W CB -0.268 29.221 29.460 0.048 0.000 1.129 262 W HN 0.031 nan 8.180 nan 0.000 0.630 263 L N 0.050 121.477 121.223 0.340 0.000 2.607 263 L HA 0.319 4.656 4.340 -0.004 0.000 0.228 263 L C 1.859 178.824 176.870 0.158 0.000 1.123 263 L CA 0.613 55.618 54.840 0.275 0.000 0.890 263 L CB -0.551 41.624 42.059 0.194 0.000 1.103 263 L HN 0.222 nan 8.230 nan 0.000 0.468 264 G N 0.552 109.411 108.800 0.098 0.000 2.162 264 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.260 264 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.260 264 G C 0.736 175.641 174.900 0.009 0.000 0.976 264 G CA 0.654 45.764 45.100 0.017 0.000 0.655 264 G HN 0.458 nan 8.290 nan 0.000 0.533 265 E N -0.105 120.112 120.200 0.029 0.000 2.230 265 E HA 0.095 4.442 4.350 -0.004 0.000 0.192 265 E C 1.361 177.981 176.600 0.033 0.000 0.987 265 E CA 1.225 57.645 56.400 0.034 0.000 0.841 265 E CB 0.056 29.784 29.700 0.047 0.000 0.783 265 E HN 0.867 nan 8.360 nan 0.000 0.481 266 Q N 0.690 120.517 119.800 0.045 0.000 2.397 266 Q HA 0.486 4.823 4.340 -0.004 0.000 0.275 266 Q C -0.694 175.375 176.000 0.114 0.000 1.090 266 Q CA -0.923 54.916 55.803 0.060 0.000 0.809 266 Q CB 1.569 30.340 28.738 0.056 0.000 1.362 266 Q HN 0.005 nan 8.270 nan 0.000 0.431 267 L N -0.229 121.042 121.223 0.079 0.000 2.418 267 L HA 0.764 5.101 4.340 -0.004 0.000 0.265 267 L C 0.141 177.034 176.870 0.038 0.000 1.143 267 L CA -1.119 53.781 54.840 0.100 0.000 0.809 267 L CB 0.603 42.675 42.059 0.023 0.000 1.124 267 L HN 0.540 nan 8.230 nan 0.000 0.456 268 V N -1.277 118.631 119.914 -0.010 0.000 2.881 268 V HA 0.772 4.889 4.120 -0.004 0.000 0.316 268 V C -0.265 175.569 176.094 -0.433 0.000 1.070 268 V CA -0.623 61.443 62.300 -0.390 0.000 0.976 268 V CB 1.454 32.778 31.823 -0.833 0.000 1.038 268 V HN 1.007 nan 8.190 nan 0.000 0.446 269 c N 2.278 120.474 118.600 -0.673 0.000 2.797 269 c HA 0.799 5.366 4.570 -0.004 0.000 0.306 269 c C -1.015 172.713 174.090 -0.603 0.000 1.207 269 c CA -0.457 55.610 56.329 -0.437 0.000 1.507 269 c CB 1.563 43.927 42.510 -0.244 0.000 2.028 269 c HN 0.985 nan 8.230 nan 0.000 0.475 270 W N 0.824 122.121 121.300 -0.005 0.000 3.031 270 W HA 0.394 5.051 4.660 -0.004 0.000 0.337 270 W C -0.378 176.131 176.519 -0.017 0.000 1.187 270 W CA -0.535 56.797 57.345 -0.020 0.000 1.166 270 W CB 1.182 30.620 29.460 -0.036 0.000 1.437 270 W HN 0.598 nan 8.180 nan 0.000 0.551 271 Q N 1.534 121.466 119.800 0.219 0.000 2.274 271 Q HA 0.286 4.623 4.340 -0.004 0.000 0.280 271 Q C 0.444 176.513 176.000 0.115 0.000 1.047 271 Q CA 0.117 55.991 55.803 0.119 0.000 0.907 271 Q CB 0.936 29.725 28.738 0.085 0.000 1.171 271 Q HN 0.473 nan 8.270 nan 0.000 0.381 272 A N 3.202 126.074 122.820 0.086 0.000 2.610 272 A HA 0.079 4.396 4.320 -0.004 0.000 0.250 272 A C 1.233 178.864 177.584 0.078 0.000 0.978 272 A CA 1.086 53.172 52.037 0.082 0.000 0.827 272 A CB -0.675 18.359 19.000 0.056 0.000 0.867 272 A HN 1.239 nan 8.150 nan 0.000 0.495 273 G N 1.806 110.662 108.800 0.093 0.000 2.153 273 G HA2 -0.179 3.778 3.960 -0.004 0.000 0.252 273 G HA3 -0.179 3.778 3.960 -0.004 0.000 0.252 273 G C 0.658 175.575 174.900 0.028 0.000 0.994 273 G CA 1.289 46.436 45.100 0.079 0.000 0.698 273 G HN 2.433 nan 8.290 nan 0.000 0.521 274 T N -2.091 112.456 114.554 -0.011 0.000 3.296 274 T HA 0.460 4.807 4.350 -0.004 0.000 0.285 274 T C 0.595 175.092 174.700 -0.338 0.000 1.014 274 T CA 0.661 62.700 62.100 -0.102 0.000 0.920 274 T CB 0.327 69.170 68.868 -0.041 0.000 1.143 274 T HN 0.411 nan 8.240 nan 0.000 0.522 275 T N 5.542 119.813 114.554 -0.472 0.000 2.829 275 T HA 0.206 4.554 4.350 -0.004 0.000 0.293 275 T C -2.205 171.858 174.700 -1.061 0.000 0.970 275 T CA -0.729 60.726 62.100 -1.074 0.000 1.168 275 T CB 0.605 68.621 68.868 -1.419 0.000 0.911 275 T HN 0.228 nan 8.240 nan 0.000 0.535 276 P HA 0.122 nan 4.420 nan 0.000 0.230 276 P C 0.218 177.347 177.300 -0.285 0.000 1.791 276 P CA -0.409 62.355 63.100 -0.560 0.000 1.020 276 P CB -0.269 31.111 31.700 -0.534 0.000 1.977 277 W N 2.073 123.303 121.300 -0.118 0.000 2.321 277 W HA -0.254 4.404 4.660 -0.004 0.000 0.306 277 W C 2.336 178.941 176.519 0.142 0.000 1.217 277 W CA 1.054 58.404 57.345 0.008 0.000 1.257 277 W CB -0.909 28.541 29.460 -0.015 0.000 1.145 277 W HN 0.258 nan 8.180 nan 0.000 0.509 278 N N 2.336 121.271 118.700 0.392 0.000 2.348 278 N HA -0.201 4.537 4.740 -0.004 0.000 0.185 278 N C 1.237 176.898 175.510 0.252 0.000 1.019 278 N CA 2.077 55.376 53.050 0.415 0.000 0.880 278 N CB -1.088 37.530 38.487 0.218 0.000 0.965 278 N HN 0.479 nan 8.380 nan 0.000 0.437 279 I N -4.646 115.981 120.570 0.095 0.000 3.578 279 I HA 0.317 4.484 4.170 -0.004 0.000 0.295 279 I C -0.387 175.647 176.117 -0.139 0.000 1.280 279 I CA -0.326 60.928 61.300 -0.078 0.000 1.347 279 I CB -0.285 37.559 38.000 -0.260 0.000 1.051 279 I HN -0.264 nan 8.210 nan 0.000 0.460 280 F N 3.734 123.798 119.950 0.190 0.000 2.420 280 F HA 0.591 5.115 4.527 -0.004 0.000 0.342 280 F C -2.085 173.882 175.800 0.278 0.000 1.113 280 F CA -2.738 55.425 58.000 0.270 0.000 1.059 280 F CB 0.827 40.001 39.000 0.289 0.000 1.128 280 F HN -0.138 nan 8.300 nan 0.000 0.475 281 P HA 0.236 nan 4.420 nan 0.000 0.276 281 P C -0.888 176.626 177.300 0.357 0.000 1.261 281 P CA -0.352 62.945 63.100 0.328 0.000 0.800 281 P CB 1.299 33.144 31.700 0.242 0.000 1.066 282 V N -1.247 118.794 119.914 0.211 0.000 2.567 282 V HA 0.505 4.623 4.120 -0.004 0.000 0.289 282 V C 0.099 176.265 176.094 0.120 0.000 1.049 282 V CA -0.658 61.745 62.300 0.173 0.000 0.969 282 V CB 0.419 32.284 31.823 0.069 0.000 0.995 282 V HN 0.268 nan 8.190 nan 0.000 0.471 283 I N 3.265 123.892 120.570 0.096 0.000 2.412 283 I HA 0.472 4.639 4.170 -0.004 0.000 0.296 283 I C 0.261 176.342 176.117 -0.061 0.000 0.987 283 I CA -0.077 61.217 61.300 -0.009 0.000 1.180 283 I CB 1.915 39.870 38.000 -0.074 0.000 1.340 283 I HN 0.686 nan 8.210 nan 0.000 0.455 284 S N 6.654 122.290 115.700 -0.107 0.000 2.478 284 S HA 0.591 5.058 4.470 -0.004 0.000 0.312 284 S C -0.426 174.016 174.600 -0.264 0.000 1.094 284 S CA -0.608 57.459 58.200 -0.221 0.000 1.081 284 S CB 0.994 64.052 63.200 -0.236 0.000 1.007 284 S HN 0.332 nan 8.310 nan 0.000 0.475 285 L N 3.973 124.964 121.223 -0.388 0.000 2.282 285 L HA 0.488 4.826 4.340 -0.004 0.000 0.288 285 L C -1.237 175.297 176.870 -0.559 0.000 1.033 285 L CA -0.752 53.849 54.840 -0.397 0.000 0.807 285 L CB 0.599 42.414 42.059 -0.406 0.000 1.209 285 L HN 0.603 nan 8.230 nan 0.000 0.423 286 Y N 3.823 123.811 120.300 -0.519 0.000 2.326 286 Y HA 0.478 5.025 4.550 -0.004 0.000 0.337 286 Y C 0.092 175.642 175.900 -0.583 0.000 1.023 286 Y CA -0.424 57.320 58.100 -0.593 0.000 1.143 286 Y CB 1.217 39.373 38.460 -0.506 0.000 1.183 286 Y HN 0.380 nan 8.280 nan 0.000 0.485 287 L N 4.140 124.923 121.223 -0.733 0.000 2.331 287 L HA 0.455 4.792 4.340 -0.004 0.000 0.275 287 L C 0.224 176.844 176.870 -0.416 0.000 1.022 287 L CA -0.981 53.482 54.840 -0.627 0.000 0.812 287 L CB 1.494 43.018 42.059 -0.891 0.000 1.257 287 L HN 0.642 nan 8.230 nan 0.000 0.435 288 M N 1.629 121.146 119.600 -0.139 0.000 2.248 288 M HA 0.120 4.597 4.480 -0.004 0.000 0.343 288 M C 0.545 176.931 176.300 0.145 0.000 1.243 288 M CA 0.486 55.794 55.300 0.013 0.000 1.025 288 M CB 0.568 33.205 32.600 0.061 0.000 1.759 288 M HN 0.724 nan 8.290 nan 0.000 0.452 289 G N 3.393 112.328 108.800 0.225 0.000 2.574 289 G HA2 0.261 4.219 3.960 -0.004 0.000 0.248 289 G HA3 0.261 4.219 3.960 -0.004 0.000 0.248 289 G C -0.093 174.976 174.900 0.283 0.000 1.422 289 G CA -0.328 45.000 45.100 0.379 0.000 1.051 289 G HN 0.871 nan 8.290 nan 0.000 0.560 290 E N -1.593 118.769 120.200 0.271 0.000 2.489 290 E HA 0.180 4.528 4.350 -0.004 0.000 0.204 290 E C 0.466 177.148 176.600 0.137 0.000 1.006 290 E CA -0.072 56.438 56.400 0.183 0.000 0.936 290 E CB 1.020 30.813 29.700 0.153 0.000 1.002 290 E HN 0.302 nan 8.360 nan 0.000 0.488 291 V N -1.985 118.021 119.914 0.153 0.000 3.046 291 V HA 0.448 4.565 4.120 -0.004 0.000 0.316 291 V C 0.214 176.373 176.094 0.108 0.000 1.104 291 V CA -1.069 61.300 62.300 0.115 0.000 1.006 291 V CB 1.629 33.517 31.823 0.108 0.000 1.058 291 V HN -0.187 nan 8.190 nan 0.000 0.440 292 T N 2.853 117.456 114.554 0.082 0.000 2.933 292 T HA 0.117 4.465 4.350 -0.004 0.000 0.306 292 T C 0.873 175.619 174.700 0.077 0.000 1.045 292 T CA 1.586 63.728 62.100 0.070 0.000 1.143 292 T CB -0.723 68.176 68.868 0.052 0.000 1.003 292 T HN 1.077 nan 8.240 nan 0.000 0.540 293 N N 0.532 119.275 118.700 0.070 0.000 2.693 293 N HA -0.192 4.545 4.740 -0.004 0.000 0.249 293 N C -0.096 175.469 175.510 0.092 0.000 1.119 293 N CA 0.300 53.391 53.050 0.068 0.000 0.717 293 N CB -0.348 38.172 38.487 0.054 0.000 1.071 293 N HN 0.586 nan 8.380 nan 0.000 0.555 294 Q N 1.375 121.246 119.800 0.120 0.000 2.333 294 Q HA 0.497 4.835 4.340 -0.004 0.000 0.267 294 Q C -0.685 175.427 176.000 0.186 0.000 1.012 294 Q CA -0.246 55.656 55.803 0.165 0.000 0.824 294 Q CB 1.908 30.762 28.738 0.193 0.000 1.290 294 Q HN 0.270 nan 8.270 nan 0.000 0.449 295 S N 2.806 118.629 115.700 0.204 0.000 2.810 295 S HA 0.895 5.362 4.470 -0.004 0.000 0.315 295 S C -0.614 174.121 174.600 0.226 0.000 1.138 295 S CA -0.647 57.650 58.200 0.163 0.000 0.889 295 S CB 1.304 64.530 63.200 0.043 0.000 1.236 295 S HN 0.591 nan 8.310 nan 0.000 0.548 296 F N -1.375 118.547 119.950 -0.047 0.000 2.685 296 F HA 0.852 5.377 4.527 -0.003 0.000 0.315 296 F C -0.847 174.654 175.800 -0.499 0.000 1.126 296 F CA -1.197 56.626 58.000 -0.294 0.000 0.950 296 F CB 1.452 40.153 39.000 -0.498 0.000 1.360 296 F HN 0.968 nan 8.300 nan 0.000 0.469 297 R N 3.067 123.212 120.500 -0.592 0.000 2.744 297 R HA 0.789 5.126 4.340 -0.004 0.000 0.279 297 R C -1.641 174.342 176.300 -0.528 0.000 0.977 297 R CA -0.893 54.649 56.100 -0.929 0.000 0.906 297 R CB 2.496 31.770 30.300 -1.710 0.000 1.197 297 R HN 1.067 nan 8.270 nan 0.000 0.463 298 I N 0.247 120.461 120.570 -0.593 0.000 2.441 298 I HA 0.478 4.646 4.170 -0.004 0.000 0.295 298 I C -1.155 174.749 176.117 -0.354 0.000 0.994 298 I CA -0.622 60.379 61.300 -0.499 0.000 1.144 298 I CB 2.407 39.877 38.000 -0.884 0.000 1.314 298 I HN 0.544 nan 8.210 nan 0.000 0.445 299 T N 8.077 122.559 114.554 -0.119 0.000 2.779 299 T HA 0.493 4.841 4.350 -0.004 0.000 0.280 299 T C -0.065 174.709 174.700 0.125 0.000 0.987 299 T CA -0.434 61.642 62.100 -0.039 0.000 0.966 299 T CB 1.463 70.310 68.868 -0.035 0.000 0.933 299 T HN 0.638 nan 8.240 nan 0.000 0.442 300 I N 4.007 124.636 120.570 0.098 0.000 2.404 300 I HA 0.555 4.722 4.170 -0.004 0.000 0.293 300 I C -1.108 175.116 176.117 0.178 0.000 0.992 300 I CA -1.111 60.298 61.300 0.181 0.000 1.149 300 I CB 0.989 39.110 38.000 0.202 0.000 1.315 300 I HN 0.523 nan 8.210 nan 0.000 0.446 301 L N 7.620 128.895 121.223 0.086 0.000 2.439 301 L HA 0.431 4.768 4.340 -0.004 0.000 0.259 301 L C -1.547 175.243 176.870 -0.133 0.000 1.129 301 L CA -1.637 53.193 54.840 -0.017 0.000 0.803 301 L CB 0.620 42.577 42.059 -0.171 0.000 1.161 301 L HN 0.440 nan 8.230 nan 0.000 0.462 302 P HA -0.194 nan 4.420 nan 0.000 0.217 302 P C 0.954 177.908 177.300 -0.575 0.000 1.148 302 P CA 1.157 63.838 63.100 -0.698 0.000 0.828 302 P CB 0.174 31.839 31.700 -0.059 0.000 0.783 303 Q N -1.188 118.277 119.800 -0.557 0.000 2.437 303 Q HA -0.112 4.225 4.340 -0.004 0.000 0.210 303 Q C 2.058 177.913 176.000 -0.242 0.000 0.972 303 Q CA 1.154 56.595 55.803 -0.604 0.000 0.903 303 Q CB -0.401 27.845 28.738 -0.819 0.000 0.967 303 Q HN 0.456 nan 8.270 nan 0.000 0.486 304 Q N -1.472 118.216 119.800 -0.186 0.000 2.287 304 Q HA -0.022 4.315 4.340 -0.004 0.000 0.201 304 Q C 1.012 177.050 176.000 0.063 0.000 0.946 304 Q CA 0.731 56.526 55.803 -0.014 0.000 0.868 304 Q CB 0.172 28.949 28.738 0.065 0.000 0.967 304 Q HN 0.652 nan 8.270 nan 0.000 0.516 305 Y N -0.849 119.486 120.300 0.059 0.000 2.471 305 Y HA 0.381 4.928 4.550 -0.005 0.000 0.286 305 Y C -0.059 175.894 175.900 0.087 0.000 1.188 305 Y CA -0.192 57.935 58.100 0.045 0.000 1.286 305 Y CB -0.060 38.416 38.460 0.027 0.000 1.072 305 Y HN -0.160 nan 8.280 nan 0.000 0.517 306 L N 2.873 124.059 121.223 -0.061 0.000 2.301 306 L HA 0.442 4.779 4.340 -0.004 0.000 0.278 306 L C 0.009 177.053 176.870 0.289 0.000 1.022 306 L CA -0.646 54.261 54.840 0.112 0.000 0.854 306 L CB 1.192 43.191 42.059 -0.099 0.000 1.226 306 L HN 0.082 nan 8.230 nan 0.000 0.429 307 R N 5.460 126.142 120.500 0.303 0.000 2.267 307 R HA 0.273 4.611 4.340 -0.004 0.000 0.319 307 R C -2.241 174.259 176.300 0.332 0.000 1.067 307 R CA -1.516 54.748 56.100 0.272 0.000 0.936 307 R CB 0.902 31.297 30.300 0.157 0.000 1.006 307 R HN 0.231 nan 8.270 nan 0.000 0.452 308 P HA -0.027 nan 4.420 nan 0.000 0.266 308 P C -0.689 176.596 177.300 -0.025 0.000 1.215 308 P CA 0.183 63.314 63.100 0.052 0.000 0.763 308 P CB 1.022 32.789 31.700 0.112 0.000 0.806 318 D N 1.346 121.765 120.400 0.032 0.000 2.280 318 D HA 0.376 5.014 4.640 -0.004 0.000 0.243 318 D C -0.202 175.994 176.300 -0.174 0.000 1.129 318 D CA 0.098 54.070 54.000 -0.046 0.000 0.848 318 D CB 0.809 41.687 40.800 0.130 0.000 1.107 318 D HN 0.203 nan 8.370 nan 0.000 0.471 319 c N 2.526 120.874 118.600 -0.421 0.000 2.562 319 c HA 0.633 5.201 4.570 -0.004 0.000 0.332 319 c C -0.701 172.986 174.090 -0.672 0.000 1.201 319 c CA -0.765 55.322 56.329 -0.402 0.000 1.803 319 c CB 0.458 42.857 42.510 -0.186 0.000 2.328 319 c HN 0.533 nan 8.230 nan 0.000 0.500 320 Y N 0.101 120.447 120.300 0.076 0.000 2.470 320 Y HA 0.466 5.013 4.550 -0.005 0.000 0.341 320 Y C 0.061 176.062 175.900 0.168 0.000 1.021 320 Y CA -0.715 57.470 58.100 0.142 0.000 1.025 320 Y CB 1.236 39.820 38.460 0.207 0.000 1.266 320 Y HN 0.468 nan 8.280 nan 0.000 0.448 321 K N 2.007 122.572 120.400 0.275 0.000 2.138 321 K HA 0.354 4.671 4.320 -0.004 0.000 0.263 321 K C -1.070 175.633 176.600 0.171 0.000 0.965 321 K CA -0.921 55.471 56.287 0.175 0.000 0.868 321 K CB 1.310 33.859 32.500 0.082 0.000 1.083 321 K HN 0.527 nan 8.250 nan 0.000 0.443 322 F N 1.922 121.695 119.950 -0.295 0.000 2.541 322 F HA 0.111 4.636 4.527 -0.004 0.000 0.378 322 F C 0.505 176.281 175.800 -0.040 0.000 1.068 322 F CA -0.419 57.409 58.000 -0.287 0.000 1.199 322 F CB 0.516 39.018 39.000 -0.831 0.000 1.091 322 F HN 0.606 nan 8.300 nan 0.000 0.555 323 A N 7.493 130.163 122.820 -0.249 0.000 2.545 323 A HA 0.405 4.723 4.320 -0.004 0.000 0.277 323 A C 0.052 177.465 177.584 -0.286 0.000 1.301 323 A CA -0.222 51.715 52.037 -0.167 0.000 0.935 323 A CB -0.886 18.123 19.000 0.015 0.000 1.093 323 A HN 0.600 nan 8.150 nan 0.000 0.519 324 I N 1.474 121.632 120.570 -0.687 0.000 2.389 324 I HA 0.367 4.534 4.170 -0.004 0.000 0.288 324 I C 0.106 176.110 176.117 -0.188 0.000 0.999 324 I CA -0.287 60.756 61.300 -0.429 0.000 1.129 324 I CB 2.087 39.789 38.000 -0.497 0.000 1.288 324 I HN 0.283 nan 8.210 nan 0.000 0.444 325 S N 4.290 119.912 115.700 -0.130 0.000 2.704 325 S HA 0.500 4.967 4.470 -0.004 0.000 0.296 325 S C -0.776 173.429 174.600 -0.660 0.000 1.138 325 S CA -0.940 57.060 58.200 -0.333 0.000 0.875 325 S CB 1.812 64.888 63.200 -0.208 0.000 1.151 325 S HN 0.618 nan 8.310 nan 0.000 0.500 326 Q N 0.551 119.788 119.800 -0.939 0.000 2.327 326 Q HA 0.472 4.809 4.340 -0.004 0.000 0.254 326 Q C -0.521 175.306 176.000 -0.288 0.000 0.952 326 Q CA -0.265 55.103 55.803 -0.725 0.000 0.884 326 Q CB 1.058 29.422 28.738 -0.623 0.000 1.224 326 Q HN 0.763 nan 8.270 nan 0.000 0.422 327 S N 0.845 116.456 115.700 -0.150 0.000 2.537 327 S HA 0.321 4.788 4.470 -0.004 0.000 0.301 327 S C 0.194 174.774 174.600 -0.034 0.000 1.092 327 S CA -0.348 57.809 58.200 -0.071 0.000 1.048 327 S CB 1.368 64.551 63.200 -0.029 0.000 1.053 327 S HN 0.673 nan 8.310 nan 0.000 0.501 328 S N 2.276 117.963 115.700 -0.022 0.000 2.572 328 S HA 0.256 4.723 4.470 -0.004 0.000 0.228 328 S C 0.657 175.276 174.600 0.032 0.000 0.963 328 S CA -0.245 57.963 58.200 0.013 0.000 0.939 328 S CB -0.363 62.840 63.200 0.005 0.000 0.804 328 S HN 0.763 nan 8.310 nan 0.000 0.480 329 T N 0.033 114.588 114.554 0.000 0.000 2.602 329 T HA 0.733 5.081 4.350 -0.004 0.000 0.235 329 T C 0.940 175.657 174.700 0.028 0.000 0.882 329 T CA -0.301 61.776 62.100 -0.038 0.000 1.123 329 T CB -0.202 68.579 68.868 -0.145 0.000 1.662 329 T HN 0.258 nan 8.240 nan 0.000 0.536 330 G N 0.500 109.273 108.800 -0.045 0.000 2.504 330 G HA2 0.460 4.417 3.960 -0.004 0.000 0.257 330 G HA3 0.460 4.417 3.960 -0.004 0.000 0.257 330 G C -0.431 174.481 174.900 0.019 0.000 1.451 330 G CA -0.538 44.574 45.100 0.020 0.000 1.059 330 G HN 0.658 nan 8.290 nan 0.000 0.550 331 T N 0.165 114.744 114.554 0.042 0.000 2.834 331 T HA 0.364 4.711 4.350 -0.004 0.000 0.298 331 T C -0.149 174.549 174.700 -0.003 0.000 0.966 331 T CA 0.059 62.176 62.100 0.029 0.000 1.141 331 T CB 1.113 70.001 68.868 0.033 0.000 0.905 331 T HN 0.233 nan 8.240 nan 0.000 0.535 332 V N 5.634 125.544 119.914 -0.007 0.000 2.350 332 V HA 0.299 4.417 4.120 -0.004 0.000 0.285 332 V C 0.113 176.214 176.094 0.013 0.000 1.014 332 V CA -0.711 61.585 62.300 -0.007 0.000 0.831 332 V CB 1.214 33.023 31.823 -0.022 0.000 1.000 332 V HN 0.903 nan 8.190 nan 0.000 0.433 333 M N 4.755 124.376 119.600 0.035 0.000 2.319 333 M HA 0.392 4.869 4.480 -0.004 0.000 0.343 333 M C 0.940 177.289 176.300 0.081 0.000 1.364 333 M CA 0.227 55.558 55.300 0.052 0.000 1.292 333 M CB 0.510 33.151 32.600 0.068 0.000 1.432 333 M HN 0.762 nan 8.290 nan 0.000 0.448 334 G N 1.182 110.023 108.800 0.069 0.000 2.531 334 G HA2 0.529 4.486 3.960 -0.004 0.000 0.281 334 G HA3 0.529 4.486 3.960 -0.004 0.000 0.281 334 G C 0.832 175.791 174.900 0.098 0.000 1.382 334 G CA -0.139 45.009 45.100 0.079 0.000 1.045 334 G HN 0.732 nan 8.290 nan 0.000 0.533 335 A N -1.473 121.413 122.820 0.109 0.000 2.024 335 A HA 0.020 4.337 4.320 -0.004 0.000 0.220 335 A C 2.384 180.053 177.584 0.141 0.000 1.164 335 A CA 1.867 53.985 52.037 0.135 0.000 0.643 335 A CB -0.514 18.627 19.000 0.235 0.000 0.806 335 A HN 0.478 nan 8.150 nan 0.000 0.451 336 V N 0.133 120.127 119.914 0.133 0.000 2.407 336 V HA -0.134 3.983 4.120 -0.004 0.000 0.245 336 V C 2.257 178.441 176.094 0.149 0.000 1.041 336 V CA 1.391 63.773 62.300 0.135 0.000 1.040 336 V CB -0.331 31.563 31.823 0.117 0.000 0.671 336 V HN 0.522 nan 8.190 nan 0.000 0.455 337 I N -0.524 120.133 120.570 0.145 0.000 2.394 337 I HA -0.190 3.977 4.170 -0.004 0.000 0.251 337 I C 2.278 178.563 176.117 0.279 0.000 1.136 337 I CA 1.781 63.187 61.300 0.177 0.000 1.425 337 I CB -1.032 37.024 38.000 0.094 0.000 1.079 337 I HN 0.321 nan 8.210 nan 0.000 0.425 338 M N -0.139 119.590 119.600 0.216 0.000 2.419 338 M HA -0.059 4.418 4.480 -0.004 0.000 0.264 338 M C 1.016 177.431 176.300 0.191 0.000 1.082 338 M CA 0.463 55.901 55.300 0.229 0.000 1.119 338 M CB -0.119 32.544 32.600 0.105 0.000 1.398 338 M HN 0.121 nan 8.290 nan 0.000 0.453 339 E N 0.901 121.177 120.200 0.126 0.000 2.480 339 E HA 0.033 4.380 4.350 -0.004 0.000 0.258 339 E C 0.856 177.444 176.600 -0.021 0.000 0.984 339 E CA 0.897 57.328 56.400 0.052 0.000 0.930 339 E CB 0.286 30.033 29.700 0.078 0.000 0.936 339 E HN 0.542 nan 8.360 nan 0.000 0.466 340 G N 4.002 112.742 108.800 -0.100 0.000 2.225 340 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.254 340 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.254 340 G C -0.141 174.447 174.900 -0.521 0.000 0.988 340 G CA 0.206 45.129 45.100 -0.295 0.000 0.625 340 G HN 0.478 nan 8.290 nan 0.000 0.527 341 F N -0.270 119.722 119.950 0.070 0.000 2.458 341 F HA 0.671 5.195 4.527 -0.005 0.000 0.330 341 F C 0.255 176.094 175.800 0.066 0.000 1.082 341 F CA -1.590 56.464 58.000 0.091 0.000 0.995 341 F CB 1.079 40.176 39.000 0.162 0.000 1.170 341 F HN 0.062 nan 8.300 nan 0.000 0.478 342 Y N 2.628 122.976 120.300 0.079 0.000 2.383 342 Y HA 0.558 5.106 4.550 -0.004 0.000 0.344 342 Y C -0.784 174.966 175.900 -0.250 0.000 0.986 342 Y CA -0.763 57.290 58.100 -0.078 0.000 1.175 342 Y CB 0.606 39.007 38.460 -0.098 0.000 1.152 342 Y HN 0.298 nan 8.280 nan 0.000 0.511 343 V N 7.282 126.843 119.914 -0.588 0.000 2.398 343 V HA 0.373 4.490 4.120 -0.004 0.000 0.286 343 V C -0.612 174.893 176.094 -0.981 0.000 1.026 343 V CA -0.967 60.802 62.300 -0.885 0.000 0.868 343 V CB 1.357 32.674 31.823 -0.843 0.000 0.982 343 V HN 0.527 nan 8.190 nan 0.000 0.443 344 V N 5.290 124.614 119.914 -0.983 0.000 2.347 344 V HA 0.412 4.529 4.120 -0.004 0.000 0.280 344 V C -0.456 175.124 176.094 -0.857 0.000 1.021 344 V CA -0.375 61.484 62.300 -0.734 0.000 0.847 344 V CB 1.170 32.759 31.823 -0.389 0.000 0.990 344 V HN 0.708 nan 8.190 nan 0.000 0.444 345 F N 2.776 122.245 119.950 -0.802 0.000 2.567 345 F HA 0.265 4.789 4.527 -0.005 0.000 0.352 345 F C 0.949 176.460 175.800 -0.481 0.000 1.229 345 F CA -0.428 57.061 58.000 -0.853 0.000 1.228 345 F CB 0.233 38.218 39.000 -1.691 0.000 1.568 345 F HN 0.435 nan 8.300 nan 0.000 0.634 346 D N 2.635 122.959 120.400 -0.127 0.000 2.713 346 D HA 0.080 4.717 4.640 -0.004 0.000 0.229 346 D C 1.545 177.896 176.300 0.086 0.000 1.136 346 D CA 0.103 54.096 54.000 -0.011 0.000 1.010 346 D CB 0.075 40.861 40.800 -0.024 0.000 1.084 346 D HN 0.416 nan 8.370 nan 0.000 0.495 347 R N 0.908 121.505 120.500 0.161 0.000 2.119 347 R HA -0.207 4.130 4.340 -0.004 0.000 0.246 347 R C 2.150 178.582 176.300 0.220 0.000 1.146 347 R CA 1.648 57.921 56.100 0.288 0.000 0.962 347 R CB -0.203 30.297 30.300 0.334 0.000 0.863 347 R HN 0.302 nan 8.270 nan 0.000 0.442 348 A N 0.939 123.858 122.820 0.164 0.000 1.948 348 A HA -0.177 4.141 4.320 -0.004 0.000 0.220 348 A C 1.788 179.417 177.584 0.075 0.000 1.177 348 A CA 1.530 53.639 52.037 0.119 0.000 0.636 348 A CB -0.188 18.870 19.000 0.096 0.000 0.815 348 A HN 0.262 nan 8.150 nan 0.000 0.449 349 R N -1.922 118.605 120.500 0.045 0.000 2.596 349 R HA 0.216 4.553 4.340 -0.004 0.000 0.369 349 R C -0.644 175.665 176.300 0.014 0.000 1.042 349 R CA -0.119 55.979 56.100 -0.003 0.000 1.120 349 R CB 0.312 30.562 30.300 -0.084 0.000 1.353 349 R HN 0.418 nan 8.270 nan 0.000 0.564 350 K N 1.577 122.025 120.400 0.081 0.000 3.419 350 K HA -0.247 4.070 4.320 -0.004 0.000 0.272 350 K C -0.863 175.805 176.600 0.113 0.000 0.973 350 K CA 0.937 57.296 56.287 0.120 0.000 0.749 350 K CB -1.099 31.451 32.500 0.083 0.000 1.403 350 K HN 0.443 nan 8.250 nan 0.000 0.456 351 R N -0.699 119.865 120.500 0.108 0.000 2.710 351 R HA 0.661 4.999 4.340 -0.004 0.000 0.270 351 R C -1.026 175.339 176.300 0.107 0.000 1.021 351 R CA -1.184 54.990 56.100 0.123 0.000 0.889 351 R CB 1.375 31.704 30.300 0.048 0.000 1.243 351 R HN 0.057 nan 8.270 nan 0.000 0.464 352 I N 1.149 121.781 120.570 0.103 0.000 2.406 352 I HA 0.456 4.623 4.170 -0.004 0.000 0.290 352 I C 0.073 176.070 176.117 -0.199 0.000 0.999 352 I CA -0.949 60.216 61.300 -0.225 0.000 1.124 352 I CB 2.249 40.057 38.000 -0.321 0.000 1.289 352 I HN 0.880 nan 8.210 nan 0.000 0.441 353 G N 5.522 113.970 108.800 -0.588 0.000 2.356 353 G HA2 0.685 4.642 3.960 -0.004 0.000 0.322 353 G HA3 0.685 4.642 3.960 -0.004 0.000 0.322 353 G C -1.271 173.037 174.900 -0.986 0.000 1.125 353 G CA -0.235 44.276 45.100 -0.981 0.000 0.885 353 G HN 0.353 nan 8.290 nan 0.000 0.467 354 F N 0.868 120.473 119.950 -0.575 0.000 2.507 354 F HA 0.716 5.241 4.527 -0.004 0.000 0.325 354 F C 0.453 176.088 175.800 -0.275 0.000 1.116 354 F CA -0.496 57.294 58.000 -0.349 0.000 0.930 354 F CB 2.733 41.593 39.000 -0.232 0.000 1.146 354 F HN 0.695 nan 8.300 nan 0.000 0.447 355 A N 1.668 124.527 122.820 0.064 0.000 2.539 355 A HA 0.684 5.001 4.320 -0.004 0.000 0.296 355 A C -1.240 176.562 177.584 0.364 0.000 1.073 355 A CA -0.881 51.228 52.037 0.120 0.000 0.700 355 A CB 1.540 20.419 19.000 -0.201 0.000 1.296 355 A HN 0.834 nan 8.150 nan 0.000 0.405 356 V N 2.226 122.318 119.914 0.298 0.000 2.585 356 V HA 0.515 4.633 4.120 -0.004 0.000 0.296 356 V C 0.569 176.684 176.094 0.034 0.000 1.035 356 V CA 0.664 63.006 62.300 0.070 0.000 1.084 356 V CB 0.357 32.138 31.823 -0.070 0.000 0.953 356 V HN 1.523 nan 8.190 nan 0.000 0.483 357 S N 5.278 120.976 115.700 -0.003 0.000 2.681 357 S HA 0.692 5.160 4.470 -0.004 0.000 0.270 357 S C 1.413 176.002 174.600 -0.020 0.000 1.209 357 S CA -0.211 58.017 58.200 0.047 0.000 0.988 357 S CB 1.353 64.620 63.200 0.112 0.000 1.006 357 S HN 1.737 nan 8.310 nan 0.000 0.558 358 A N 0.162 122.977 122.820 -0.009 0.000 1.892 358 A HA -0.150 4.167 4.320 -0.004 0.000 0.218 358 A C 2.023 179.665 177.584 0.098 0.000 1.188 358 A CA 1.751 53.793 52.037 0.008 0.000 0.631 358 A CB -1.809 17.187 19.000 -0.007 0.000 0.822 358 A HN 1.591 nan 8.150 nan 0.000 0.447 359 c N 0.788 119.428 118.600 0.067 0.000 2.329 359 c HA 0.515 5.082 4.570 -0.004 0.000 0.399 359 c C 0.885 174.978 174.090 0.006 0.000 1.323 359 c CA -0.659 55.698 56.329 0.048 0.000 1.721 359 c CB -3.118 39.412 42.510 0.033 0.000 2.124 359 c HN 0.649 nan 8.230 nan 0.000 0.585 360 H N -1.358 117.610 119.070 -0.169 0.000 2.671 360 H HA 0.546 5.100 4.556 -0.004 0.000 0.372 360 H C -0.221 174.924 175.328 -0.305 0.000 1.227 360 H CA -0.890 54.994 56.048 -0.274 0.000 1.426 360 H CB 0.468 30.046 29.762 -0.306 0.000 1.480 360 H HN 0.136 nan 8.280 nan 0.000 0.611 361 V N 2.038 121.710 119.914 -0.402 0.000 2.572 361 V HA -0.016 4.101 4.120 -0.004 0.000 0.291 361 V C 0.014 175.787 176.094 -0.536 0.000 1.039 361 V CA 0.191 62.250 62.300 -0.402 0.000 1.055 361 V CB -0.095 31.550 31.823 -0.296 0.000 0.969 361 V HN 0.790 nan 8.190 nan 0.000 0.482 362 H N 3.401 122.235 119.070 -0.393 0.000 2.597 362 H HA 0.390 4.943 4.556 -0.005 0.000 0.303 362 H C -0.286 174.850 175.328 -0.320 0.000 1.057 362 H CA -0.243 55.597 56.048 -0.346 0.000 1.261 362 H CB 0.808 30.402 29.762 -0.281 0.000 1.397 362 H HN 0.737 nan 8.280 nan 0.000 0.461 363 D N 2.409 122.732 120.400 -0.127 0.000 2.490 363 D HA -0.004 4.633 4.640 -0.004 0.000 0.232 363 D C 0.890 177.177 176.300 -0.023 0.000 1.053 363 D CA -0.499 53.400 54.000 -0.168 0.000 0.914 363 D CB 1.818 42.447 40.800 -0.286 0.000 1.431 363 D HN 0.713 nan 8.370 nan 0.000 0.483 364 E N 1.287 121.529 120.200 0.069 0.000 2.152 364 E HA -0.121 4.226 4.350 -0.004 0.000 0.192 364 E C 1.130 177.868 176.600 0.230 0.000 0.983 364 E CA 1.385 57.879 56.400 0.156 0.000 0.818 364 E CB -0.366 29.450 29.700 0.193 0.000 0.758 364 E HN 0.442 nan 8.360 nan 0.000 0.467 365 F N -1.134 118.829 119.950 0.021 0.000 2.856 365 F HA 0.548 5.072 4.527 -0.004 0.000 0.338 365 F C -0.200 175.616 175.800 0.026 0.000 1.100 365 F CA -0.907 57.108 58.000 0.026 0.000 1.150 365 F CB 0.587 39.605 39.000 0.030 0.000 1.101 365 F HN -0.236 nan 8.300 nan 0.000 0.548 366 R N 0.407 120.666 120.500 -0.403 0.000 2.698 366 R HA 0.631 4.968 4.340 -0.004 0.000 0.275 366 R C -1.173 175.006 176.300 -0.203 0.000 1.001 366 R CA -0.715 55.159 56.100 -0.377 0.000 0.896 366 R CB 2.147 32.076 30.300 -0.618 0.000 1.218 366 R HN 0.097 nan 8.270 nan 0.000 0.462 367 T N 0.197 114.681 114.554 -0.117 0.000 2.856 367 T HA 0.561 4.908 4.350 -0.004 0.000 0.283 367 T C -0.015 174.654 174.700 -0.052 0.000 1.008 367 T CA -0.906 61.151 62.100 -0.072 0.000 0.997 367 T CB 1.878 70.741 68.868 -0.009 0.000 0.992 367 T HN 0.675 nan 8.240 nan 0.000 0.454 368 A N 1.796 124.584 122.820 -0.054 0.000 2.511 368 A HA 0.646 4.963 4.320 -0.004 0.000 0.242 368 A C 0.440 178.064 177.584 0.068 0.000 1.069 368 A CA -0.221 51.822 52.037 0.011 0.000 0.763 368 A CB -0.446 18.500 19.000 -0.090 0.000 1.001 368 A HN 1.349 nan 8.150 nan 0.000 0.498 369 A N 1.391 124.316 122.820 0.176 0.000 2.594 369 A HA 0.684 5.001 4.320 -0.004 0.000 0.291 369 A C -1.165 176.538 177.584 0.199 0.000 1.105 369 A CA -0.446 51.685 52.037 0.157 0.000 0.694 369 A CB 1.482 20.520 19.000 0.062 0.000 1.291 369 A HN 1.369 nan 8.150 nan 0.000 0.410 370 V N 1.614 121.622 119.914 0.156 0.000 2.380 370 V HA 0.445 4.562 4.120 -0.004 0.000 0.286 370 V C -0.725 175.343 176.094 -0.044 0.000 1.015 370 V CA -0.254 62.084 62.300 0.063 0.000 0.834 370 V CB 0.900 32.830 31.823 0.179 0.000 1.009 370 V HN 0.887 nan 8.190 nan 0.000 0.428 371 E N 2.845 122.938 120.200 -0.178 0.000 2.199 371 E HA 0.786 5.133 4.350 -0.004 0.000 0.265 371 E C 0.142 176.508 176.600 -0.391 0.000 0.882 371 E CA -0.455 55.844 56.400 -0.168 0.000 0.759 371 E CB 2.648 32.371 29.700 0.038 0.000 1.148 371 E HN 0.806 nan 8.360 nan 0.000 0.412 372 G N 2.433 110.755 108.800 -0.796 0.000 2.687 372 G HA2 0.593 4.550 3.960 -0.004 0.000 0.291 372 G HA3 0.593 4.550 3.960 -0.004 0.000 0.291 372 G C -2.828 171.817 174.900 -0.425 0.000 1.420 372 G CA -1.069 43.479 45.100 -0.920 0.000 0.796 372 G HN 0.348 nan 8.290 nan 0.000 0.485 373 P HA 0.678 nan 4.420 nan 0.000 0.284 373 P C -1.517 175.665 177.300 -0.197 0.000 1.258 373 P CA -0.468 62.586 63.100 -0.076 0.000 0.824 373 P CB 1.470 33.282 31.700 0.187 0.000 1.038 374 F N -0.233 119.712 119.950 -0.009 0.000 2.538 374 F HA 0.430 4.954 4.527 -0.005 0.000 0.325 374 F C 0.192 176.018 175.800 0.044 0.000 1.066 374 F CA -0.980 57.040 58.000 0.033 0.000 0.946 374 F CB 2.061 41.117 39.000 0.093 0.000 1.199 374 F HN 0.012 nan 8.300 nan 0.000 0.473 375 V N 1.868 121.898 119.914 0.193 0.000 2.427 375 V HA 0.696 4.813 4.120 -0.004 0.000 0.286 375 V C -0.862 175.291 176.094 0.097 0.000 1.034 375 V CA 0.109 62.479 62.300 0.118 0.000 0.893 375 V CB 1.467 33.330 31.823 0.066 0.000 0.982 375 V HN 0.815 nan 8.190 nan 0.000 0.452 376 T N 7.922 122.517 114.554 0.068 0.000 3.031 376 T HA 0.466 4.813 4.350 -0.004 0.000 0.305 376 T C -0.536 174.178 174.700 0.024 0.000 0.985 376 T CA -0.369 61.745 62.100 0.024 0.000 1.008 376 T CB 1.055 69.924 68.868 0.000 0.000 1.005 376 T HN 0.559 nan 8.240 nan 0.000 0.444 377 L N 2.662 123.893 121.223 0.013 0.000 2.436 377 L HA 0.349 4.686 4.340 -0.004 0.000 0.265 377 L C 0.421 177.298 176.870 0.012 0.000 1.168 377 L CA -0.355 54.494 54.840 0.014 0.000 0.815 377 L CB 0.185 42.250 42.059 0.009 0.000 1.109 377 L HN 0.721 nan 8.230 nan 0.000 0.462 378 D N 1.166 121.576 120.400 0.016 0.000 2.870 378 D HA -0.214 4.423 4.640 -0.004 0.000 0.228 378 D C 1.098 177.409 176.300 0.019 0.000 1.147 378 D CA 0.793 54.801 54.000 0.014 0.000 0.757 378 D CB -0.678 40.127 40.800 0.007 0.000 1.091 378 D HN 0.635 nan 8.370 nan 0.000 0.429 379 M N -0.507 119.109 119.600 0.026 0.000 2.279 379 M HA -0.173 4.304 4.480 -0.004 0.000 0.264 379 M C 2.035 178.357 176.300 0.037 0.000 1.062 379 M CA 1.322 56.641 55.300 0.032 0.000 1.099 379 M CB -0.049 32.575 32.600 0.039 0.000 1.394 379 M HN -0.082 nan 8.290 nan 0.000 0.426 380 E N 1.008 121.227 120.200 0.031 0.000 2.110 380 E HA -0.178 4.169 4.350 -0.004 0.000 0.193 380 E C 1.321 177.935 176.600 0.023 0.000 0.988 380 E CA 1.249 57.666 56.400 0.028 0.000 0.804 380 E CB -0.246 29.466 29.700 0.020 0.000 0.745 380 E HN 0.381 nan 8.360 nan 0.000 0.458 381 D N -0.903 119.508 120.400 0.018 0.000 2.228 381 D HA -0.171 4.467 4.640 -0.004 0.000 0.203 381 D C 1.617 177.932 176.300 0.025 0.000 0.988 381 D CA 0.967 54.974 54.000 0.012 0.000 0.864 381 D CB -0.436 40.367 40.800 0.006 0.000 0.928 381 D HN 0.310 nan 8.370 nan 0.000 0.469 382 c N 0.639 119.266 118.600 0.044 0.000 2.481 382 c HA 0.225 4.792 4.570 -0.004 0.000 0.275 382 c C 1.679 175.826 174.090 0.095 0.000 1.419 382 c CA -0.352 56.020 56.329 0.071 0.000 1.773 382 c CB -1.118 41.446 42.510 0.091 0.000 1.862 382 c HN 0.233 nan 8.230 nan 0.000 0.530 383 G N -0.955 107.893 108.800 0.080 0.000 2.491 383 G HA2 0.341 4.298 3.960 -0.004 0.000 0.242 383 G HA3 0.341 4.298 3.960 -0.004 0.000 0.242 383 G C -0.660 174.306 174.900 0.110 0.000 1.266 383 G CA 0.057 45.217 45.100 0.100 0.000 0.844 383 G HN 0.390 nan 8.290 nan 0.000 0.571 384 Y N 0.000 120.309 120.300 0.015 0.000 2.660 384 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 384 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 384 Y CB 0.000 38.430 38.460 -0.050 0.000 1.050 384 Y HN 0.000 nan 8.280 nan 0.000 0.758