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 2zjk_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YCQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXXV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVX XXXXXXDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXRGSFV 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 0.000 176.680 176.600 0.133 0.000 1.382 1 E CA 0.000 56.473 56.400 0.121 0.000 0.976 1 E CB 0.000 29.782 29.700 0.137 0.000 0.812 2 M N 0.725 120.423 119.600 0.163 0.000 2.388 2 M HA 0.123 4.603 4.480 0.000 0.000 0.265 2 M C 0.252 176.612 176.300 0.099 0.000 1.088 2 M CA 0.414 55.801 55.300 0.144 0.000 1.134 2 M CB 0.350 33.041 32.600 0.152 0.000 1.384 2 M HN -0.187 nan 8.290 nan 0.000 0.447 3 V N 2.518 122.489 119.914 0.095 0.000 2.617 3 V HA -0.132 3.988 4.120 0.000 0.000 0.304 3 V C 0.430 176.533 176.094 0.015 0.000 1.040 3 V CA 0.791 63.127 62.300 0.059 0.000 1.149 3 V CB -0.032 31.824 31.823 0.055 0.000 0.914 3 V HN 0.608 nan 8.190 nan 0.000 0.487 4 D N 2.835 123.242 120.400 0.010 0.000 2.835 4 D HA -0.175 4.466 4.640 0.000 0.000 0.230 4 D C 0.875 177.151 176.300 -0.041 0.000 1.130 4 D CA 1.034 55.025 54.000 -0.015 0.000 0.738 4 D CB -0.739 40.042 40.800 -0.031 0.000 1.090 4 D HN 0.890 nan 8.370 nan 0.000 0.433 5 N N -0.332 118.364 118.700 -0.007 0.000 2.353 5 N HA 0.054 4.794 4.740 0.000 0.000 0.185 5 N C 0.455 175.979 175.510 0.022 0.000 1.098 5 N CA 0.208 53.266 53.050 0.013 0.000 0.872 5 N CB 0.063 38.603 38.487 0.088 0.000 0.970 5 N HN 0.391 nan 8.380 nan 0.000 0.467 6 L N 0.854 122.077 121.223 -0.000 0.000 2.289 6 L HA 0.474 4.814 4.340 0.000 0.000 0.285 6 L C 0.517 177.321 176.870 -0.110 0.000 1.049 6 L CA -0.691 54.131 54.840 -0.030 0.000 0.804 6 L CB 1.199 43.285 42.059 0.044 0.000 1.195 6 L HN -0.039 nan 8.230 nan 0.000 0.428 7 R N 1.360 121.623 120.500 -0.395 0.000 2.960 7 R HA 0.906 5.246 4.340 0.000 0.000 0.249 7 R C -0.255 175.558 176.300 -0.813 0.000 1.192 7 R CA -0.743 55.035 56.100 -0.536 0.000 1.035 7 R CB 2.104 32.103 30.300 -0.502 0.000 1.234 7 R HN 0.824 nan 8.270 nan 0.000 0.493 8 G N 0.257 108.782 108.800 -0.458 0.000 2.324 8 G HA2 0.220 4.180 3.960 0.000 0.000 0.293 8 G HA3 0.220 4.180 3.960 0.000 0.000 0.293 8 G C -1.721 173.128 174.900 -0.084 0.000 1.297 8 G CA -0.769 44.203 45.100 -0.212 0.000 0.853 8 G HN 0.268 nan 8.290 nan 0.000 0.535 9 K N -0.328 120.043 120.400 -0.047 0.000 2.385 9 K HA 0.659 4.979 4.320 0.000 0.000 0.248 9 K C -0.215 176.337 176.600 -0.080 0.000 0.955 9 K CA -0.712 55.551 56.287 -0.040 0.000 0.816 9 K CB 2.240 34.752 32.500 0.020 0.000 1.250 9 K HN 0.518 nan 8.250 nan 0.000 0.434 10 S N 0.726 116.396 115.700 -0.050 0.000 2.571 10 S HA 0.215 4.686 4.470 0.000 0.000 0.297 10 S C 0.893 175.493 174.600 -0.000 0.000 1.234 10 S CA 1.271 59.454 58.200 -0.028 0.000 1.120 10 S CB -0.759 62.446 63.200 0.009 0.000 0.923 10 S HN 0.847 nan 8.310 nan 0.000 0.504 11 G N 4.240 113.044 108.800 0.006 0.000 2.160 11 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 11 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 11 G C 0.192 175.127 174.900 0.058 0.000 1.022 11 G CA 0.528 45.653 45.100 0.042 0.000 0.741 11 G HN 0.727 nan 8.290 nan 0.000 0.508 12 Q N -1.120 118.712 119.800 0.054 0.000 2.073 12 Q HA 0.462 4.802 4.340 0.000 0.000 0.215 12 Q C 0.964 177.087 176.000 0.204 0.000 0.776 12 Q CA 0.275 56.166 55.803 0.147 0.000 1.008 12 Q CB 1.614 30.436 28.738 0.140 0.000 1.196 12 Q HN 1.825 nan 8.270 nan 0.000 0.458 13 G N 0.756 109.580 108.800 0.041 0.000 2.712 13 G HA2 -0.256 3.704 3.960 0.000 0.000 0.686 13 G HA3 -0.256 3.704 3.960 0.000 0.000 0.686 13 G C -1.226 173.633 174.900 -0.068 0.000 1.321 13 G CA -0.916 44.184 45.100 -0.002 0.000 0.813 13 G HN 0.140 nan 8.290 nan 0.000 0.599 14 Y N 0.370 120.665 120.300 -0.009 0.000 2.330 14 Y HA 0.617 5.167 4.550 0.000 0.000 0.336 14 Y C 0.717 176.604 175.900 -0.021 0.000 1.036 14 Y CA -0.187 57.886 58.100 -0.045 0.000 1.125 14 Y CB 1.498 39.922 38.460 -0.059 0.000 1.194 14 Y HN 0.742 nan 8.280 nan 0.000 0.469 15 Y N 0.762 121.132 120.300 0.116 0.000 2.446 15 Y HA 0.773 5.323 4.550 0.000 0.000 0.345 15 Y C -1.357 174.593 175.900 0.084 0.000 0.984 15 Y CA -1.704 56.438 58.100 0.071 0.000 1.058 15 Y CB 0.813 39.353 38.460 0.133 0.000 1.220 15 Y HN 0.400 nan 8.280 nan 0.000 0.455 16 V N 3.037 123.074 119.914 0.204 0.000 2.630 16 V HA 0.331 4.451 4.120 0.000 0.000 0.305 16 V C -0.395 175.811 176.094 0.186 0.000 1.046 16 V CA -0.815 61.571 62.300 0.142 0.000 0.934 16 V CB 1.661 33.511 31.823 0.044 0.000 1.003 16 V HN 0.984 nan 8.190 nan 0.000 0.451 17 E N 5.359 125.667 120.200 0.180 0.000 2.290 17 E HA 0.385 4.735 4.350 0.000 0.000 0.277 17 E C -0.836 175.792 176.600 0.046 0.000 1.035 17 E CA -0.098 56.383 56.400 0.135 0.000 0.873 17 E CB 0.717 30.501 29.700 0.140 0.000 1.029 17 E HN 0.618 nan 8.360 nan 0.000 0.419 18 M N 2.100 121.718 119.600 0.030 0.000 2.572 18 M HA 0.304 4.784 4.480 0.000 0.000 0.299 18 M C -0.537 175.766 176.300 0.005 0.000 1.205 18 M CA -0.933 54.363 55.300 -0.006 0.000 0.876 18 M CB 2.412 34.995 32.600 -0.027 0.000 1.728 18 M HN 0.442 nan 8.290 nan 0.000 0.458 19 T N -0.159 114.395 114.554 0.000 0.000 2.829 19 T HA 0.793 5.143 4.350 0.000 0.000 0.280 19 T C -0.532 174.179 174.700 0.017 0.000 0.999 19 T CA -0.810 61.293 62.100 0.005 0.000 0.983 19 T CB 1.398 70.266 68.868 0.000 0.000 0.968 19 T HN 0.619 nan 8.240 nan 0.000 0.446 20 V N -0.748 119.160 119.914 -0.011 0.000 2.656 20 V HA 0.979 5.100 4.120 0.000 0.000 0.307 20 V C 0.531 176.634 176.094 0.016 0.000 1.051 20 V CA 0.036 62.311 62.300 -0.043 0.000 0.893 20 V CB 0.530 32.189 31.823 -0.274 0.000 0.999 20 V HN 1.863 nan 8.190 nan 0.000 0.426 21 G N 3.365 112.213 108.800 0.080 0.000 2.828 21 G HA2 0.258 4.219 3.960 0.000 0.000 0.463 21 G HA3 0.258 4.219 3.960 0.000 0.000 0.463 21 G C -0.288 174.673 174.900 0.102 0.000 1.394 21 G CA -0.203 44.987 45.100 0.149 0.000 0.862 21 G HN 2.518 nan 8.290 nan 0.000 0.540 22 S N 0.314 116.075 115.700 0.102 0.000 2.677 22 S HA 0.768 5.238 4.470 0.000 0.000 0.283 22 S C -2.425 172.212 174.600 0.062 0.000 1.159 22 S CA -0.871 57.369 58.200 0.068 0.000 1.001 22 S CB 2.976 66.210 63.200 0.056 0.000 1.032 22 S HN 0.858 nan 8.310 nan 0.000 0.487 23 P HA 0.240 nan 4.420 nan 0.000 0.266 23 P C -2.749 174.575 177.300 0.040 0.000 1.195 23 P CA -0.992 62.128 63.100 0.034 0.000 0.768 23 P CB -0.967 30.745 31.700 0.021 0.000 0.838 24 P HA 0.129 nan 4.420 nan 0.000 0.267 24 P C -0.446 176.868 177.300 0.022 0.000 1.209 24 P CA 0.480 63.597 63.100 0.028 0.000 0.763 24 P CB 0.292 32.001 31.700 0.015 0.000 0.816 25 Q N 1.568 121.386 119.800 0.030 0.000 2.325 25 Q HA 0.307 4.647 4.340 0.000 0.000 0.262 25 Q C -0.300 175.703 176.000 0.005 0.000 0.968 25 Q CA -0.435 55.381 55.803 0.020 0.000 0.877 25 Q CB 1.077 29.848 28.738 0.054 0.000 1.253 25 Q HN 0.364 nan 8.270 nan 0.000 0.448 26 T N 3.728 118.281 114.554 -0.002 0.000 2.832 26 T HA 0.482 4.832 4.350 0.000 0.000 0.296 26 T C -0.273 174.429 174.700 0.003 0.000 0.968 26 T CA -0.172 61.927 62.100 -0.001 0.000 1.107 26 T CB 0.249 69.114 68.868 -0.004 0.000 0.916 26 T HN 0.347 nan 8.240 nan 0.000 0.517 27 L N 3.538 124.769 121.223 0.015 0.000 2.493 27 L HA 0.394 4.734 4.340 0.000 0.000 0.265 27 L C -0.187 176.715 176.870 0.053 0.000 0.954 27 L CA -0.878 53.977 54.840 0.024 0.000 0.844 27 L CB 2.176 44.246 42.059 0.018 0.000 1.302 27 L HN 0.589 nan 8.230 nan 0.000 0.405 28 N N 3.799 122.526 118.700 0.045 0.000 2.430 28 N HA 0.440 5.180 4.740 0.000 0.000 0.265 28 N C -1.055 174.537 175.510 0.137 0.000 1.100 28 N CA -0.382 52.716 53.050 0.080 0.000 0.961 28 N CB 0.977 39.379 38.487 -0.142 0.000 1.075 28 N HN 0.237 nan 8.380 nan 0.000 0.478 29 I N 3.183 123.865 120.570 0.188 0.000 2.418 29 I HA 0.219 4.389 4.170 0.000 0.000 0.287 29 I C 0.013 176.188 176.117 0.096 0.000 1.008 29 I CA -0.728 60.662 61.300 0.149 0.000 1.104 29 I CB 1.445 39.524 38.000 0.132 0.000 1.264 29 I HN 0.466 nan 8.210 nan 0.000 0.438 30 L N 6.916 128.092 121.223 -0.079 0.000 2.453 30 L HA 0.226 4.567 4.340 0.000 0.000 0.272 30 L C -0.279 176.483 176.870 -0.179 0.000 1.182 30 L CA -0.080 54.605 54.840 -0.258 0.000 0.858 30 L CB 0.884 42.407 42.059 -0.893 0.000 1.120 30 L HN 0.333 nan 8.230 nan 0.000 0.474 31 V N 4.713 124.563 119.914 -0.107 0.000 2.372 31 V HA 0.188 4.308 4.120 0.000 0.000 0.261 31 V C -0.321 175.708 176.094 -0.108 0.000 1.055 31 V CA -0.205 62.027 62.300 -0.114 0.000 0.930 31 V CB 0.829 32.601 31.823 -0.086 0.000 1.031 31 V HN 0.684 nan 8.190 nan 0.000 0.479 32 D N 3.428 123.758 120.400 -0.117 0.000 2.471 32 D HA 0.298 4.938 4.640 0.000 0.000 0.245 32 D C 0.926 177.203 176.300 -0.038 0.000 1.116 32 D CA -0.321 53.644 54.000 -0.059 0.000 0.853 32 D CB 1.964 42.736 40.800 -0.047 0.000 1.123 32 D HN 0.562 nan 8.370 nan 0.000 0.540 33 T N -0.057 114.490 114.554 -0.012 0.000 3.122 33 T HA 0.259 4.609 4.350 0.000 0.000 0.250 33 T C 1.422 176.254 174.700 0.219 0.000 1.067 33 T CA 0.030 62.163 62.100 0.054 0.000 0.966 33 T CB 0.440 69.196 68.868 -0.186 0.000 1.002 33 T HN 0.293 nan 8.240 nan 0.000 0.542 34 G N 1.162 110.070 108.800 0.179 0.000 3.020 34 G HA2 0.376 4.336 3.960 0.000 0.000 0.217 34 G HA3 0.376 4.336 3.960 0.000 0.000 0.217 34 G C 0.509 175.528 174.900 0.198 0.000 1.144 34 G CA 0.197 45.452 45.100 0.257 0.000 0.760 34 G HN 0.704 nan 8.290 nan 0.000 0.548 35 S N -1.649 114.120 115.700 0.115 0.000 2.740 35 S HA 0.689 5.159 4.470 0.000 0.000 0.300 35 S C 0.265 174.882 174.600 0.028 0.000 1.147 35 S CA -0.127 58.118 58.200 0.076 0.000 0.871 35 S CB 1.997 65.290 63.200 0.156 0.000 1.173 35 S HN -0.100 nan 8.310 nan 0.000 0.510 36 S N -0.225 115.504 115.700 0.048 0.000 2.687 36 S HA 0.333 4.803 4.470 0.000 0.000 0.247 36 S C -0.254 174.417 174.600 0.118 0.000 1.050 36 S CA -0.408 57.822 58.200 0.050 0.000 1.063 36 S CB -0.293 62.922 63.200 0.025 0.000 1.039 36 S HN 0.714 nan 8.310 nan 0.000 0.580 37 N N 1.435 120.232 118.700 0.162 0.000 2.444 37 N HA 0.359 5.099 4.740 0.000 0.000 0.271 37 N C -1.170 174.467 175.510 0.213 0.000 1.069 37 N CA -0.272 52.908 53.050 0.218 0.000 0.965 37 N CB 0.656 39.335 38.487 0.319 0.000 1.092 37 N HN 0.262 nan 8.380 nan 0.000 0.476 38 F N 2.818 122.795 119.950 0.044 0.000 2.404 38 F HA 0.536 5.064 4.527 0.000 0.000 0.359 38 F C -0.306 175.455 175.800 -0.065 0.000 1.134 38 F CA -0.735 57.248 58.000 -0.028 0.000 1.160 38 F CB 0.288 39.302 39.000 0.024 0.000 1.186 38 F HN 0.397 nan 8.300 nan 0.000 0.526 39 A N 6.745 129.316 122.820 -0.414 0.000 2.359 39 A HA 0.659 4.979 4.320 0.000 0.000 0.303 39 A C -1.331 175.940 177.584 -0.521 0.000 1.066 39 A CA -0.556 51.121 52.037 -0.600 0.000 0.730 39 A CB 1.270 19.625 19.000 -1.075 0.000 1.211 39 A HN 0.820 nan 8.150 nan 0.000 0.439 40 V N 0.313 119.977 119.914 -0.417 0.000 2.769 40 V HA 0.947 5.068 4.120 0.000 0.000 0.312 40 V C 0.482 176.597 176.094 0.035 0.000 1.061 40 V CA -0.256 61.934 62.300 -0.184 0.000 0.931 40 V CB 1.378 33.023 31.823 -0.295 0.000 1.010 40 V HN 1.474 nan 8.190 nan 0.000 0.433 41 G N 1.523 110.412 108.800 0.148 0.000 2.340 41 G HA2 0.510 4.470 3.960 0.000 0.000 0.245 41 G HA3 0.510 4.470 3.960 0.000 0.000 0.245 41 G C 0.560 175.556 174.900 0.160 0.000 1.294 41 G CA 0.195 45.380 45.100 0.142 0.000 0.896 41 G HN 1.781 nan 8.290 nan 0.000 0.522 42 A N 1.741 124.633 122.820 0.119 0.000 2.427 42 A HA 0.761 5.082 4.320 0.000 0.000 0.225 42 A C 1.133 178.670 177.584 -0.079 0.000 1.257 42 A CA 0.952 53.061 52.037 0.120 0.000 0.985 42 A CB 0.334 19.373 19.000 0.065 0.000 1.136 42 A HN 1.452 nan 8.150 nan 0.000 0.538 43 A N 0.907 123.571 122.820 -0.260 0.000 2.355 43 A HA 0.710 5.030 4.320 0.000 0.000 0.324 43 A C -2.860 174.264 177.584 -0.767 0.000 1.117 43 A CA -1.933 49.815 52.037 -0.481 0.000 0.785 43 A CB 0.629 19.515 19.000 -0.189 0.000 1.254 43 A HN 0.036 nan 8.150 nan 0.000 0.453 44 P HA 0.009 nan 4.420 nan 0.000 0.252 44 P C -0.466 176.671 177.300 -0.272 0.000 1.694 44 P CA 0.399 63.131 63.100 -0.615 0.000 1.163 44 P CB -0.498 30.985 31.700 -0.361 0.000 1.934 45 H N 4.225 123.112 119.070 -0.306 0.000 2.652 45 H HA 0.118 4.674 4.556 0.000 0.000 0.349 45 H C -1.357 173.832 175.328 -0.231 0.000 1.099 45 H CA -1.436 54.477 56.048 -0.226 0.000 1.417 45 H CB 1.094 30.755 29.762 -0.168 0.000 1.457 45 H HN 0.060 nan 8.280 nan 0.000 0.568 46 P HA -0.154 nan 4.420 nan 0.000 0.217 46 P C 1.058 178.321 177.300 -0.062 0.000 1.148 46 P CA 1.471 64.353 63.100 -0.364 0.000 0.828 46 P CB -0.071 31.273 31.700 -0.594 0.000 0.783 47 F N -1.784 118.220 119.950 0.091 0.000 2.710 47 F HA 0.075 4.603 4.527 0.000 0.000 0.298 47 F C 1.050 176.671 175.800 -0.298 0.000 1.137 47 F CA -0.491 57.476 58.000 -0.054 0.000 1.444 47 F CB -0.011 39.016 39.000 0.044 0.000 1.111 47 F HN -0.195 nan 8.300 nan 0.000 0.580 48 L N -0.042 121.119 121.223 -0.104 0.000 2.292 48 L HA 0.191 4.532 4.340 0.000 0.000 0.284 48 L C 0.762 177.508 176.870 -0.205 0.000 1.065 48 L CA -0.441 54.248 54.840 -0.252 0.000 0.806 48 L CB 1.047 42.943 42.059 -0.272 0.000 1.175 48 L HN 0.077 nan 8.230 nan 0.000 0.431 49 H N 1.855 120.891 119.070 -0.055 0.000 2.436 49 H HA 0.055 4.611 4.556 0.000 0.000 0.294 49 H C 0.206 175.531 175.328 -0.004 0.000 1.048 49 H CA 0.616 56.648 56.048 -0.028 0.000 1.353 49 H CB 0.195 29.925 29.762 -0.053 0.000 1.414 49 H HN 0.503 nan 8.280 nan 0.000 0.536 50 R N -0.843 119.723 120.500 0.110 0.000 2.734 50 R HA 0.426 4.766 4.340 0.000 0.000 0.271 50 R C -1.745 174.622 176.300 0.112 0.000 1.021 50 R CA -1.114 55.015 56.100 0.048 0.000 0.893 50 R CB 1.606 31.897 30.300 -0.016 0.000 1.244 50 R HN 0.159 nan 8.270 nan 0.000 0.464 51 Y N -2.238 118.044 120.300 -0.029 0.000 2.705 51 Y HA 0.501 5.051 4.550 0.000 0.000 0.332 51 Y C -1.672 174.267 175.900 0.065 0.000 1.221 51 Y CA -1.686 56.404 58.100 -0.016 0.000 1.059 51 Y CB 0.762 39.192 38.460 -0.051 0.000 1.298 51 Y HN 0.580 nan 8.280 nan 0.000 0.459 52 Y N 2.695 123.056 120.300 0.103 0.000 2.436 52 Y HA 0.380 4.930 4.550 0.000 0.000 0.343 52 Y C -0.655 175.264 175.900 0.033 0.000 1.008 52 Y CA -0.963 57.144 58.100 0.011 0.000 1.241 52 Y CB 0.802 39.261 38.460 -0.000 0.000 1.153 52 Y HN 0.681 nan 8.280 nan 0.000 0.521 53 Q N 6.857 126.572 119.800 -0.142 0.000 2.400 53 Q HA 0.300 4.640 4.340 0.000 0.000 0.255 53 Q C 0.803 176.520 176.000 -0.472 0.000 1.008 53 Q CA -0.430 55.211 55.803 -0.271 0.000 0.841 53 Q CB 1.122 29.746 28.738 -0.189 0.000 1.220 53 Q HN 0.788 nan 8.270 nan 0.000 0.474 54 R N 1.048 121.118 120.500 -0.718 0.000 2.189 54 R HA -0.140 4.200 4.340 0.000 0.000 0.218 54 R C 1.958 177.976 176.300 -0.470 0.000 1.074 54 R CA 0.915 56.475 56.100 -0.900 0.000 0.991 54 R CB 0.233 29.722 30.300 -1.352 0.000 0.883 54 R HN 0.612 nan 8.270 nan 0.000 0.457 55 Q N 0.772 120.400 119.800 -0.287 0.000 2.378 55 Q HA -0.091 4.249 4.340 0.000 0.000 0.205 55 Q C 1.529 177.488 176.000 -0.070 0.000 0.954 55 Q CA 1.311 57.035 55.803 -0.132 0.000 0.901 55 Q CB 0.014 28.695 28.738 -0.095 0.000 0.981 55 Q HN 0.395 nan 8.270 nan 0.000 0.483 56 L N 0.954 122.130 121.223 -0.080 0.000 2.585 56 L HA 0.200 4.541 4.340 0.000 0.000 0.226 56 L C 1.004 177.882 176.870 0.014 0.000 1.113 56 L CA -0.145 54.677 54.840 -0.030 0.000 0.876 56 L CB 0.468 42.503 42.059 -0.039 0.000 1.072 56 L HN -0.013 nan 8.230 nan 0.000 0.468 57 S N -0.359 115.361 115.700 0.033 0.000 2.430 57 S HA 0.113 4.583 4.470 0.000 0.000 0.289 57 S C 1.223 175.898 174.600 0.125 0.000 1.143 57 S CA -0.421 57.847 58.200 0.113 0.000 1.067 57 S CB 0.939 64.267 63.200 0.214 0.000 0.964 57 S HN 0.314 nan 8.310 nan 0.000 0.485 58 S N 2.805 118.564 115.700 0.099 0.000 2.603 58 S HA -0.001 4.469 4.470 0.000 0.000 0.220 58 S C 1.023 175.680 174.600 0.095 0.000 0.967 58 S CA 0.492 58.743 58.200 0.086 0.000 0.920 58 S CB -0.405 62.829 63.200 0.057 0.000 0.773 58 S HN 0.810 nan 8.310 nan 0.000 0.529 59 T N -1.905 112.725 114.554 0.126 0.000 3.182 59 T HA 0.283 4.633 4.350 0.000 0.000 0.277 59 T C -0.208 174.589 174.700 0.161 0.000 1.013 59 T CA -0.667 61.501 62.100 0.114 0.000 0.900 59 T CB -0.642 68.283 68.868 0.094 0.000 1.098 59 T HN 0.392 nan 8.240 nan 0.000 0.543 60 Y N 3.002 123.351 120.300 0.082 0.000 2.346 60 Y HA 0.538 5.088 4.550 0.000 0.000 0.330 60 Y C -0.010 175.929 175.900 0.065 0.000 1.178 60 Y CA -1.227 56.930 58.100 0.095 0.000 1.331 60 Y CB 0.617 39.120 38.460 0.070 0.000 1.253 60 Y HN 0.072 nan 8.280 nan 0.000 0.529 61 R N 4.698 124.687 120.500 -0.852 0.000 2.502 61 R HA 0.179 4.519 4.340 0.000 0.000 0.300 61 R C -1.626 174.104 176.300 -0.950 0.000 0.984 61 R CA -1.042 54.628 56.100 -0.717 0.000 0.882 61 R CB 1.401 31.532 30.300 -0.280 0.000 1.180 61 R HN 0.650 nan 8.270 nan 0.000 0.444 62 D N 2.787 122.763 120.400 -0.707 0.000 2.304 62 D HA 0.112 4.752 4.640 0.000 0.000 0.250 62 D C 0.593 176.824 176.300 -0.115 0.000 1.107 62 D CA -0.162 53.678 54.000 -0.268 0.000 0.885 62 D CB 1.348 42.148 40.800 0.001 0.000 1.192 62 D HN 0.474 nan 8.370 nan 0.000 0.436 63 L N 3.013 124.217 121.223 -0.031 0.000 2.585 63 L HA 0.134 4.474 4.340 0.000 0.000 0.226 63 L C 1.367 178.248 176.870 0.017 0.000 1.113 63 L CA 0.226 55.063 54.840 -0.005 0.000 0.876 63 L CB -0.182 41.887 42.059 0.018 0.000 1.072 63 L HN 0.664 nan 8.230 nan 0.000 0.468 64 R N 1.515 122.035 120.500 0.034 0.000 3.188 64 R HA -0.229 4.112 4.340 0.000 0.000 0.247 64 R C 0.034 176.354 176.300 0.034 0.000 0.918 64 R CA 1.538 57.660 56.100 0.038 0.000 0.629 64 R CB -3.032 27.283 30.300 0.026 0.000 1.087 64 R HN 0.448 nan 8.270 nan 0.000 0.462 65 K N -0.233 120.194 120.400 0.044 0.000 2.581 65 K HA 0.583 4.904 4.320 0.000 0.000 0.249 65 K C 0.440 177.067 176.600 0.045 0.000 0.966 65 K CA -0.033 56.276 56.287 0.037 0.000 0.811 65 K CB 1.755 34.276 32.500 0.035 0.000 1.223 65 K HN 0.649 nan 8.250 nan 0.000 0.438 66 G N 1.394 110.213 108.800 0.031 0.000 2.476 66 G HA2 0.532 4.493 3.960 0.000 0.000 0.286 66 G HA3 0.532 4.493 3.960 0.000 0.000 0.286 66 G C -1.263 173.642 174.900 0.008 0.000 1.177 66 G CA -0.464 44.651 45.100 0.026 0.000 0.870 66 G HN 0.378 nan 8.290 nan 0.000 0.528 67 V N -0.113 119.797 119.914 -0.007 0.000 2.777 67 V HA 0.676 4.796 4.120 0.000 0.000 0.306 67 V C -1.195 174.795 176.094 -0.173 0.000 1.112 67 V CA -0.675 61.583 62.300 -0.069 0.000 0.917 67 V CB 0.975 32.777 31.823 -0.035 0.000 1.018 67 V HN 1.234 nan 8.190 nan 0.000 0.426 68 Y N 4.955 125.120 120.300 -0.225 0.000 2.345 68 Y HA 0.802 5.352 4.550 0.000 0.000 0.331 68 Y C -0.761 174.883 175.900 -0.428 0.000 0.959 68 Y CA -0.896 57.022 58.100 -0.303 0.000 1.204 68 Y CB 1.702 40.057 38.460 -0.176 0.000 1.135 68 Y HN 0.703 nan 8.280 nan 0.000 0.477 69 V N 7.482 126.935 119.914 -0.767 0.000 2.409 69 V HA 0.485 4.605 4.120 0.000 0.000 0.291 69 V C -2.517 173.216 176.094 -0.602 0.000 1.020 69 V CA -2.472 59.340 62.300 -0.814 0.000 0.848 69 V CB 2.140 33.118 31.823 -1.408 0.000 0.990 69 V HN 0.850 nan 8.190 nan 0.000 0.430 70 P HA 0.340 nan 4.420 nan 0.000 0.290 70 P C -1.445 175.903 177.300 0.080 0.000 1.276 70 P CA -0.290 62.755 63.100 -0.091 0.000 0.808 70 P CB 1.093 32.761 31.700 -0.054 0.000 0.966 71 Y N 2.417 122.741 120.300 0.041 0.000 2.602 71 Y HA 0.253 4.803 4.550 0.000 0.000 0.330 71 Y C 1.572 177.547 175.900 0.126 0.000 1.114 71 Y CA -0.524 57.673 58.100 0.162 0.000 1.182 71 Y CB 0.783 39.465 38.460 0.370 0.000 1.305 71 Y HN 0.534 nan 8.280 nan 0.000 0.502 72 C N 0.641 119.615 119.300 -0.542 0.000 2.191 72 C HA -0.356 4.104 4.460 0.000 0.000 0.249 72 C C 2.346 177.308 174.990 -0.047 0.000 1.075 72 C CA 2.296 61.125 59.018 -0.315 0.000 1.801 72 C CB -1.094 26.413 27.740 -0.388 0.000 1.686 72 C HN 0.944 nan 8.230 nan 0.000 0.381 73 Q N 0.179 120.016 119.800 0.061 0.000 2.384 73 Q HA 0.251 4.591 4.340 0.000 0.000 0.207 73 Q C 0.916 176.990 176.000 0.122 0.000 0.904 73 Q CA 0.793 56.647 55.803 0.085 0.000 0.933 73 Q CB 0.163 28.958 28.738 0.096 0.000 1.077 73 Q HN 0.824 nan 8.270 nan 0.000 0.522 74 G N -0.611 108.303 108.800 0.189 0.000 3.214 74 G HA2 0.714 4.674 3.960 0.000 0.000 0.188 74 G HA3 0.714 4.674 3.960 0.000 0.000 0.188 74 G C -1.492 173.510 174.900 0.169 0.000 1.126 74 G CA 0.110 45.321 45.100 0.185 0.000 0.796 74 G HN 0.137 nan 8.290 nan 0.000 0.631 75 K N -0.784 119.706 120.400 0.150 0.000 2.622 75 K HA 0.558 4.878 4.320 0.000 0.000 0.273 75 K C -1.734 174.836 176.600 -0.050 0.000 0.957 75 K CA -0.291 56.003 56.287 0.010 0.000 0.861 75 K CB 0.718 33.178 32.500 -0.066 0.000 1.405 75 K HN 1.417 nan 8.250 nan 0.000 0.406 76 W N 1.461 122.568 121.300 -0.321 0.000 2.632 76 W HA 0.806 5.466 4.660 0.000 0.000 0.328 76 W C -0.645 175.732 176.519 -0.237 0.000 1.044 76 W CA -0.642 56.448 57.345 -0.426 0.000 1.225 76 W CB 1.112 30.022 29.460 -0.916 0.000 1.396 76 W HN 0.859 nan 8.180 nan 0.000 0.499 77 E N 1.705 121.930 120.200 0.041 0.000 2.199 77 E HA 0.603 4.954 4.350 0.000 0.000 0.265 77 E C -0.476 176.208 176.600 0.140 0.000 0.882 77 E CA -0.393 56.002 56.400 -0.007 0.000 0.759 77 E CB 1.945 31.627 29.700 -0.031 0.000 1.148 77 E HN 0.780 nan 8.360 nan 0.000 0.412 78 G N 2.905 111.802 108.800 0.163 0.000 2.788 78 G HA2 0.406 4.366 3.960 0.000 0.000 0.293 78 G HA3 0.406 4.366 3.960 0.000 0.000 0.293 78 G C -1.265 173.720 174.900 0.142 0.000 1.392 78 G CA -0.647 44.573 45.100 0.200 0.000 0.810 78 G HN 0.474 nan 8.290 nan 0.000 0.508 79 E N -0.130 120.153 120.200 0.139 0.000 2.187 79 E HA 0.440 4.791 4.350 0.000 0.000 0.268 79 E C -0.455 176.238 176.600 0.155 0.000 0.896 79 E CA -0.486 55.987 56.400 0.123 0.000 0.766 79 E CB 2.571 32.334 29.700 0.104 0.000 1.142 79 E HN 0.241 nan 8.360 nan 0.000 0.408 80 L N 2.316 123.622 121.223 0.138 0.000 2.397 80 L HA 0.611 4.951 4.340 0.000 0.000 0.271 80 L C 0.698 177.658 176.870 0.150 0.000 1.148 80 L CA 0.094 55.020 54.840 0.143 0.000 0.825 80 L CB 0.821 42.946 42.059 0.109 0.000 1.117 80 L HN 0.717 nan 8.230 nan 0.000 0.456 81 G N 0.648 109.547 108.800 0.165 0.000 2.548 81 G HA2 0.589 4.550 3.960 0.000 0.000 0.301 81 G HA3 0.589 4.550 3.960 0.000 0.000 0.301 81 G C -1.317 173.659 174.900 0.127 0.000 1.349 81 G CA -0.201 44.976 45.100 0.128 0.000 0.792 81 G HN 0.548 nan 8.290 nan 0.000 0.481 82 T N -1.806 112.780 114.554 0.054 0.000 2.906 82 T HA 0.784 5.134 4.350 0.000 0.000 0.295 82 T C -1.463 173.321 174.700 0.139 0.000 1.061 82 T CA -0.696 61.460 62.100 0.095 0.000 1.000 82 T CB 2.959 71.849 68.868 0.036 0.000 1.103 82 T HN 0.652 nan 8.240 nan 0.000 0.486 83 D N -0.124 120.380 120.400 0.173 0.000 2.665 83 D HA 0.365 5.005 4.640 0.000 0.000 0.287 83 D C -1.087 175.295 176.300 0.136 0.000 1.266 83 D CA -0.695 53.418 54.000 0.189 0.000 0.830 83 D CB 1.858 42.834 40.800 0.293 0.000 1.356 83 D HN 0.639 nan 8.370 nan 0.000 0.437 84 L N 1.101 122.395 121.223 0.117 0.000 2.331 84 L HA 0.500 4.840 4.340 0.000 0.000 0.278 84 L C -0.240 176.690 176.870 0.101 0.000 1.106 84 L CA -0.613 54.279 54.840 0.086 0.000 0.824 84 L CB 1.222 43.319 42.059 0.063 0.000 1.142 84 L HN 0.085 nan 8.230 nan 0.000 0.443 85 V N 2.054 122.036 119.914 0.114 0.000 2.735 85 V HA 0.591 4.711 4.120 0.000 0.000 0.310 85 V C -0.201 175.963 176.094 0.116 0.000 1.061 85 V CA -0.467 61.924 62.300 0.152 0.000 0.913 85 V CB 1.993 33.999 31.823 0.306 0.000 1.005 85 V HN 0.795 nan 8.190 nan 0.000 0.428 86 S N 2.862 118.610 115.700 0.078 0.000 2.588 86 S HA 0.751 5.221 4.470 0.000 0.000 0.275 86 S C -0.951 173.662 174.600 0.021 0.000 1.130 86 S CA -0.521 57.710 58.200 0.052 0.000 0.855 86 S CB 1.861 65.075 63.200 0.024 0.000 1.116 86 S HN 0.570 nan 8.310 nan 0.000 0.472 87 I N 3.110 123.691 120.570 0.019 0.000 2.390 87 I HA 0.306 4.476 4.170 0.000 0.000 0.283 87 I C -1.921 174.182 176.117 -0.023 0.000 1.016 87 I CA -2.159 59.137 61.300 -0.008 0.000 1.151 87 I CB 1.755 39.759 38.000 0.006 0.000 1.293 87 I HN 0.412 nan 8.210 nan 0.000 0.458 88 P HA -0.172 nan 4.420 nan 0.000 0.214 88 P C 0.408 177.596 177.300 -0.187 0.000 1.163 88 P CA 1.679 64.662 63.100 -0.195 0.000 0.889 88 P CB 0.023 31.504 31.700 -0.364 0.000 0.790 89 H N -1.218 117.877 119.070 0.042 0.000 2.655 89 H HA 0.459 5.015 4.556 0.000 0.000 0.309 89 H C 1.067 176.427 175.328 0.054 0.000 1.180 89 H CA -0.577 55.500 56.048 0.048 0.000 1.087 89 H CB -0.372 29.418 29.762 0.046 0.000 1.494 89 H HN 0.149 nan 8.280 nan 0.000 0.515 90 G N 0.572 109.446 108.800 0.124 0.000 3.257 90 G HA2 0.300 4.260 3.960 0.000 0.000 0.205 90 G HA3 0.300 4.260 3.960 0.000 0.000 0.205 90 G C -2.450 172.516 174.900 0.110 0.000 1.234 90 G CA -1.396 43.769 45.100 0.108 0.000 0.918 90 G HN -0.014 nan 8.290 nan 0.000 0.602 91 P HA 0.098 nan 4.420 nan 0.000 0.272 91 P C -0.687 176.654 177.300 0.068 0.000 1.223 91 P CA -0.385 62.776 63.100 0.100 0.000 0.784 91 P CB 0.851 32.602 31.700 0.084 0.000 0.923 92 N N 1.813 120.553 118.700 0.067 0.000 3.050 92 N HA 0.197 4.937 4.740 0.000 0.000 0.289 92 N C -0.624 174.903 175.510 0.030 0.000 1.209 92 N CA 0.031 53.108 53.050 0.046 0.000 1.154 92 N CB -0.362 38.154 38.487 0.048 0.000 1.444 92 N HN 0.195 nan 8.380 nan 0.000 0.529 93 V N -1.308 118.616 119.914 0.017 0.000 3.147 93 V HA 0.624 4.744 4.120 0.000 0.000 0.306 93 V C -0.294 175.793 176.094 -0.011 0.000 1.209 93 V CA -0.867 61.430 62.300 -0.006 0.000 1.023 93 V CB 1.780 33.585 31.823 -0.030 0.000 1.059 93 V HN 0.082 nan 8.190 nan 0.000 0.435 94 T N 2.094 116.634 114.554 -0.024 0.000 2.848 94 T HA 0.781 5.131 4.350 0.000 0.000 0.285 94 T C -0.464 174.206 174.700 -0.051 0.000 0.995 94 T CA -0.503 61.586 62.100 -0.018 0.000 0.970 94 T CB 1.561 70.428 68.868 -0.002 0.000 0.976 94 T HN 1.526 nan 8.240 nan 0.000 0.441 95 V N 0.925 120.803 119.914 -0.060 0.000 2.735 95 V HA 0.711 4.831 4.120 0.000 0.000 0.310 95 V C -0.213 175.847 176.094 -0.057 0.000 1.061 95 V CA -1.508 60.725 62.300 -0.111 0.000 0.913 95 V CB 1.815 33.485 31.823 -0.255 0.000 1.005 95 V HN 0.883 nan 8.190 nan 0.000 0.428 96 R N 2.611 123.078 120.500 -0.054 0.000 2.267 96 R HA 0.747 5.087 4.340 0.000 0.000 0.319 96 R C -0.250 176.036 176.300 -0.025 0.000 1.067 96 R CA 0.544 56.637 56.100 -0.012 0.000 0.936 96 R CB 0.704 30.997 30.300 -0.011 0.000 1.006 96 R HN 1.283 nan 8.270 nan 0.000 0.452 97 A N 4.165 127.013 122.820 0.047 0.000 2.556 97 A HA 0.381 4.702 4.320 0.000 0.000 0.294 97 A C -1.255 176.435 177.584 0.176 0.000 1.091 97 A CA -1.101 50.983 52.037 0.078 0.000 0.704 97 A CB 1.413 20.459 19.000 0.077 0.000 1.300 97 A HN 0.812 nan 8.150 nan 0.000 0.406 98 N N 0.713 119.520 118.700 0.178 0.000 2.483 98 N HA 0.336 5.076 4.740 0.000 0.000 0.264 98 N C -0.903 174.772 175.510 0.276 0.000 1.197 98 N CA 0.679 53.845 53.050 0.192 0.000 0.927 98 N CB 0.691 39.271 38.487 0.155 0.000 1.065 98 N HN 0.521 nan 8.380 nan 0.000 0.461 99 I N 0.924 121.616 120.570 0.203 0.000 2.498 99 I HA 0.316 4.487 4.170 0.000 0.000 0.290 99 I C -0.203 175.968 176.117 0.090 0.000 1.032 99 I CA -1.018 60.335 61.300 0.088 0.000 1.073 99 I CB 1.926 39.949 38.000 0.039 0.000 1.251 99 I HN 0.386 nan 8.210 nan 0.000 0.426 100 A N 5.139 127.960 122.820 0.001 0.000 2.279 100 A HA 0.730 5.050 4.320 0.000 0.000 0.306 100 A C 0.278 177.883 177.584 0.035 0.000 1.300 100 A CA -0.452 51.635 52.037 0.083 0.000 0.925 100 A CB 0.397 19.501 19.000 0.173 0.000 1.152 100 A HN 0.798 nan 8.150 nan 0.000 0.544 101 A N 4.069 126.971 122.820 0.137 0.000 2.539 101 A HA 0.487 4.807 4.320 0.000 0.000 0.306 101 A C 0.158 177.813 177.584 0.118 0.000 1.392 101 A CA -0.285 51.838 52.037 0.143 0.000 1.060 101 A CB -0.696 18.381 19.000 0.128 0.000 1.134 101 A HN 0.770 nan 8.150 nan 0.000 0.542 102 I N 3.641 124.269 120.570 0.096 0.000 2.576 102 I HA -0.023 4.147 4.170 0.000 0.000 0.288 102 I C 1.707 177.906 176.117 0.136 0.000 1.126 102 I CA 0.434 61.817 61.300 0.138 0.000 1.362 102 I CB 0.496 38.572 38.000 0.127 0.000 1.419 102 I HN 0.821 nan 8.210 nan 0.000 0.533 103 T N 1.240 115.864 114.554 0.116 0.000 3.040 103 T HA 0.158 4.508 4.350 0.000 0.000 0.252 103 T C 0.561 175.305 174.700 0.074 0.000 1.064 103 T CA 0.053 62.191 62.100 0.063 0.000 1.110 103 T CB 0.376 69.269 68.868 0.041 0.000 0.921 103 T HN 0.585 nan 8.240 nan 0.000 0.480 104 E N 0.732 120.997 120.200 0.107 0.000 2.321 104 E HA 0.510 4.860 4.350 0.000 0.000 0.278 104 E C -1.712 174.959 176.600 0.119 0.000 0.902 104 E CA -0.705 55.760 56.400 0.109 0.000 0.758 104 E CB 2.107 31.844 29.700 0.062 0.000 1.213 104 E HN 0.377 nan 8.360 nan 0.000 0.426 105 S N 2.221 118.007 115.700 0.144 0.000 2.546 105 S HA 0.455 4.925 4.470 0.000 0.000 0.272 105 S C -1.318 173.362 174.600 0.134 0.000 1.140 105 S CA -1.041 57.213 58.200 0.091 0.000 0.920 105 S CB 1.768 64.948 63.200 -0.033 0.000 1.083 105 S HN 0.495 nan 8.310 nan 0.000 0.476 106 D N 1.365 121.835 120.400 0.117 0.000 2.408 106 D HA 0.387 5.027 4.640 0.000 0.000 0.243 106 D C -0.667 175.744 176.300 0.185 0.000 1.075 106 D CA -0.420 53.663 54.000 0.137 0.000 0.832 106 D CB 0.663 41.519 40.800 0.093 0.000 1.162 106 D HN 0.607 nan 8.370 nan 0.000 0.515 107 K N 2.863 123.387 120.400 0.208 0.000 3.490 107 K HA -0.248 4.072 4.320 0.000 0.000 0.273 107 K C -0.576 176.201 176.600 0.295 0.000 0.916 107 K CA 0.252 56.680 56.287 0.235 0.000 0.718 107 K CB -0.800 31.818 32.500 0.196 0.000 1.477 107 K HN 0.501 nan 8.250 nan 0.000 0.452 108 F N -0.078 119.898 119.950 0.043 0.000 2.282 108 F HA 0.270 4.797 4.527 0.000 0.000 0.255 108 F C 0.343 176.106 175.800 -0.062 0.000 0.959 108 F CA -0.223 57.737 58.000 -0.068 0.000 1.170 108 F CB 0.301 39.121 39.000 -0.300 0.000 1.376 108 F HN -0.002 nan 8.300 nan 0.000 0.709 109 F N 3.128 123.067 119.950 -0.017 0.000 2.578 109 F HA 0.159 4.687 4.527 0.000 0.000 0.381 109 F C 0.163 175.846 175.800 -0.195 0.000 1.069 109 F CA 0.111 57.914 58.000 -0.328 0.000 1.231 109 F CB -0.100 38.692 39.000 -0.347 0.000 1.086 109 F HN -0.159 nan 8.300 nan 0.000 0.564 110 I N 3.509 123.904 120.570 -0.290 0.000 2.371 110 I HA 0.034 4.204 4.170 0.000 0.000 0.290 110 I C 0.356 176.182 176.117 -0.484 0.000 1.028 110 I CA -0.486 60.656 61.300 -0.263 0.000 1.345 110 I CB 0.595 38.502 38.000 -0.155 0.000 1.407 110 I HN 0.542 nan 8.210 nan 0.000 0.501 111 N N 4.564 122.782 118.700 -0.803 0.000 2.412 111 N HA 0.113 4.854 4.740 0.000 0.000 0.258 111 N C 0.983 176.175 175.510 -0.531 0.000 1.236 111 N CA 1.595 53.955 53.050 -1.150 0.000 0.882 111 N CB 0.740 38.398 38.487 -1.382 0.000 1.066 111 N HN 0.833 nan 8.380 nan 0.000 0.465 112 G N 1.444 110.007 108.800 -0.396 0.000 2.304 112 G HA2 -0.309 3.652 3.960 0.000 0.000 0.252 112 G HA3 -0.309 3.652 3.960 0.000 0.000 0.252 112 G C 0.254 175.061 174.900 -0.154 0.000 1.014 112 G CA 0.715 45.695 45.100 -0.199 0.000 0.619 112 G HN 1.164 nan 8.290 nan 0.000 0.525 113 S N -0.022 115.520 115.700 -0.263 0.000 2.579 113 S HA 0.445 4.915 4.470 0.000 0.000 0.275 113 S C 0.846 175.254 174.600 -0.321 0.000 1.345 113 S CA 0.775 58.803 58.200 -0.287 0.000 1.031 113 S CB 1.458 64.353 63.200 -0.510 0.000 0.892 113 S HN 0.374 nan 8.310 nan 0.000 0.529 114 N N 1.139 119.663 118.700 -0.292 0.000 2.299 114 N HA 0.188 4.928 4.740 0.000 0.000 0.187 114 N C 0.003 175.192 175.510 -0.535 0.000 1.099 114 N CA -0.340 52.501 53.050 -0.349 0.000 0.867 114 N CB 0.171 38.483 38.487 -0.293 0.000 0.974 114 N HN 0.807 nan 8.380 nan 0.000 0.477 115 W N 0.170 121.151 121.300 -0.531 0.000 2.313 115 W HA 0.435 5.095 4.660 0.000 0.000 0.328 115 W C -0.524 175.896 176.519 -0.164 0.000 1.197 115 W CA -0.448 56.663 57.345 -0.390 0.000 1.235 115 W CB 0.558 29.873 29.460 -0.242 0.000 1.158 115 W HN -0.054 nan 8.180 nan 0.000 0.578 116 E N 1.691 122.009 120.200 0.197 0.000 2.630 116 E HA 0.337 4.687 4.350 0.000 0.000 0.218 116 E C 0.593 177.403 176.600 0.351 0.000 0.977 116 E CA 0.006 56.448 56.400 0.070 0.000 1.038 116 E CB 1.264 30.930 29.700 -0.057 0.000 1.051 116 E HN 0.654 nan 8.360 nan 0.000 0.487 117 G N 0.014 109.146 108.800 0.554 0.000 2.619 117 G HA2 0.613 4.573 3.960 0.000 0.000 0.305 117 G HA3 0.613 4.573 3.960 0.000 0.000 0.305 117 G C -1.745 173.225 174.900 0.117 0.000 1.330 117 G CA -0.670 44.627 45.100 0.328 0.000 0.789 117 G HN 0.063 nan 8.290 nan 0.000 0.487 118 I N -0.275 120.280 120.570 -0.026 0.000 2.619 118 I HA 0.604 4.774 4.170 0.000 0.000 0.292 118 I C -1.665 174.478 176.117 0.044 0.000 1.100 118 I CA -1.124 60.108 61.300 -0.113 0.000 1.043 118 I CB 2.115 40.020 38.000 -0.159 0.000 1.239 118 I HN 0.441 nan 8.210 nan 0.000 0.420 119 L N 7.931 129.151 121.223 -0.006 0.000 2.313 119 L HA 0.600 4.940 4.340 0.000 0.000 0.273 119 L C 0.084 176.918 176.870 -0.061 0.000 1.028 119 L CA -0.093 54.735 54.840 -0.019 0.000 0.871 119 L CB 0.916 42.834 42.059 -0.237 0.000 1.242 119 L HN 0.626 nan 8.230 nan 0.000 0.434 120 G N 4.957 113.773 108.800 0.027 0.000 2.367 120 G HA2 0.323 4.284 3.960 0.000 0.000 0.280 120 G HA3 0.323 4.284 3.960 0.000 0.000 0.280 120 G C 0.489 175.375 174.900 -0.023 0.000 1.175 120 G CA -0.304 44.809 45.100 0.021 0.000 1.001 120 G HN 0.729 nan 8.290 nan 0.000 0.437 121 L N 2.011 123.182 121.223 -0.086 0.000 2.640 121 L HA 0.258 4.598 4.340 0.000 0.000 0.230 121 L C 1.924 178.738 176.870 -0.093 0.000 1.123 121 L CA -0.161 54.573 54.840 -0.178 0.000 0.900 121 L CB 0.005 41.788 42.059 -0.461 0.000 1.146 121 L HN 0.590 nan 8.230 nan 0.000 0.484 122 A N -0.728 122.052 122.820 -0.068 0.000 2.262 122 A HA 0.312 4.633 4.320 0.000 0.000 0.273 122 A C -0.515 176.881 177.584 -0.314 0.000 1.202 122 A CA -0.106 51.761 52.037 -0.283 0.000 0.811 122 A CB 0.013 18.898 19.000 -0.193 0.000 1.159 122 A HN 0.091 nan 8.150 nan 0.000 0.505 123 Y N -1.523 118.650 120.300 -0.211 0.000 2.260 123 Y HA 0.366 4.916 4.550 0.000 0.000 0.339 123 Y C 1.739 177.624 175.900 -0.025 0.000 1.317 123 Y CA 0.502 58.556 58.100 -0.077 0.000 1.514 123 Y CB 0.576 39.000 38.460 -0.059 0.000 1.382 123 Y HN 0.650 nan 8.280 nan 0.000 0.581 124 A N 0.110 123.049 122.820 0.198 0.000 2.019 124 A HA -0.174 4.147 4.320 0.000 0.000 0.219 124 A C 1.997 179.639 177.584 0.097 0.000 1.164 124 A CA 1.664 53.773 52.037 0.120 0.000 0.644 124 A CB -0.727 18.340 19.000 0.111 0.000 0.805 124 A HN 0.938 nan 8.150 nan 0.000 0.449 125 E N 0.257 120.527 120.200 0.116 0.000 2.085 125 E HA -0.199 4.152 4.350 0.000 0.000 0.194 125 E C 1.629 178.280 176.600 0.085 0.000 0.994 125 E CA 1.677 58.135 56.400 0.098 0.000 0.801 125 E CB -0.247 29.529 29.700 0.126 0.000 0.743 125 E HN 0.827 nan 8.360 nan 0.000 0.453 126 I N -1.775 118.824 120.570 0.048 0.000 3.793 126 I HA 0.294 4.464 4.170 0.000 0.000 0.315 126 I C 0.635 176.752 176.117 -0.000 0.000 1.275 126 I CA -0.399 60.889 61.300 -0.020 0.000 1.214 126 I CB 0.202 38.040 38.000 -0.270 0.000 1.018 126 I HN -0.110 nan 8.210 nan 0.000 0.439 127 A N 1.930 124.770 122.820 0.033 0.000 2.450 127 A HA 0.471 4.791 4.320 0.000 0.000 0.255 127 A C 0.162 177.782 177.584 0.059 0.000 1.096 127 A CA -0.176 51.898 52.037 0.062 0.000 0.778 127 A CB 0.140 19.186 19.000 0.078 0.000 1.031 127 A HN 0.484 nan 8.150 nan 0.000 0.494 128 R N 2.668 123.208 120.500 0.067 0.000 2.474 128 R HA 0.403 4.743 4.340 0.000 0.000 0.295 128 R C -1.920 174.410 176.300 0.049 0.000 0.980 128 R CA -1.662 54.458 56.100 0.034 0.000 0.934 128 R CB 1.047 31.335 30.300 -0.019 0.000 1.101 128 R HN 0.465 nan 8.270 nan 0.000 0.469 129 P HA -0.082 nan 4.420 nan 0.000 0.220 129 P C -0.866 176.444 177.300 0.016 0.000 1.152 129 P CA 1.028 64.131 63.100 0.006 0.000 0.812 129 P CB 0.243 31.946 31.700 0.005 0.000 0.792 130 D N -2.773 117.645 120.400 0.029 0.000 2.759 130 D HA 0.079 4.719 4.640 0.000 0.000 0.321 130 D C -0.327 175.997 176.300 0.040 0.000 1.267 130 D CA -0.745 53.273 54.000 0.030 0.000 0.933 130 D CB -0.240 40.573 40.800 0.022 0.000 1.431 130 D HN -0.197 nan 8.370 nan 0.000 0.504 131 D N -0.596 119.827 120.400 0.037 0.000 2.323 131 D HA -0.049 4.591 4.640 0.000 0.000 0.239 131 D C 0.659 176.985 176.300 0.042 0.000 1.129 131 D CA 0.237 54.263 54.000 0.044 0.000 0.865 131 D CB -0.137 40.686 40.800 0.039 0.000 0.913 131 D HN 0.302 nan 8.370 nan 0.000 0.517 132 S N -0.527 115.196 115.700 0.039 0.000 2.505 132 S HA 0.063 4.533 4.470 0.000 0.000 0.216 132 S C 0.852 175.478 174.600 0.043 0.000 1.018 132 S CA -0.570 57.651 58.200 0.036 0.000 0.911 132 S CB -0.209 63.007 63.200 0.027 0.000 0.818 132 S HN 0.148 nan 8.310 nan 0.000 0.497 133 L N 3.649 124.904 121.223 0.053 0.000 2.462 133 L HA 0.354 4.694 4.340 0.000 0.000 0.283 133 L C 0.259 177.174 176.870 0.076 0.000 1.166 133 L CA 0.004 54.884 54.840 0.067 0.000 0.964 133 L CB -0.234 41.873 42.059 0.080 0.000 1.294 133 L HN 0.280 nan 8.230 nan 0.000 0.449 134 E N 5.988 126.225 120.200 0.063 0.000 2.585 134 E HA 0.026 4.376 4.350 0.000 0.000 0.252 134 E C -2.082 174.565 176.600 0.079 0.000 0.981 134 E CA -1.366 55.069 56.400 0.058 0.000 0.943 134 E CB 0.520 30.238 29.700 0.029 0.000 0.923 134 E HN 0.421 nan 8.360 nan 0.000 0.486 135 P HA -0.049 nan 4.420 nan 0.000 0.272 135 P C 0.067 177.438 177.300 0.118 0.000 1.230 135 P CA -0.104 63.070 63.100 0.124 0.000 0.788 135 P CB 0.395 32.154 31.700 0.098 0.000 0.949 136 F N 1.831 121.786 119.950 0.009 0.000 2.087 136 F HA -0.264 4.263 4.527 0.000 0.000 0.299 136 F C 1.963 177.711 175.800 -0.086 0.000 1.100 136 F CA 1.594 59.543 58.000 -0.085 0.000 1.226 136 F CB -0.600 38.235 39.000 -0.275 0.000 0.983 136 F HN 0.210 nan 8.300 nan 0.000 0.479 137 F N 1.279 121.203 119.950 -0.043 0.000 2.186 137 F HA -0.143 4.385 4.527 0.000 0.000 0.299 137 F C 1.957 177.649 175.800 -0.179 0.000 1.090 137 F CA 2.079 59.994 58.000 -0.143 0.000 1.307 137 F CB -0.613 38.315 39.000 -0.121 0.000 1.019 137 F HN -0.013 nan 8.300 nan 0.000 0.489 138 D N -0.942 119.471 120.400 0.021 0.000 2.144 138 D HA -0.149 4.491 4.640 0.000 0.000 0.200 138 D C 2.379 178.593 176.300 -0.142 0.000 0.978 138 D CA 1.459 55.449 54.000 -0.016 0.000 0.833 138 D CB -0.168 40.661 40.800 0.050 0.000 0.961 138 D HN 0.154 nan 8.370 nan 0.000 0.470 139 S N 0.198 115.767 115.700 -0.218 0.000 2.355 139 S HA -0.114 4.356 4.470 0.000 0.000 0.222 139 S C 1.799 176.179 174.600 -0.365 0.000 1.031 139 S CA 0.384 58.426 58.200 -0.264 0.000 0.993 139 S CB -0.315 62.717 63.200 -0.281 0.000 0.859 139 S HN 0.195 nan 8.310 nan 0.000 0.453 140 L N 2.061 122.938 121.223 -0.576 0.000 2.042 140 L HA -0.081 4.259 4.340 0.000 0.000 0.210 140 L C 2.150 178.758 176.870 -0.437 0.000 1.076 140 L CA 1.639 56.125 54.840 -0.591 0.000 0.749 140 L CB -0.675 40.900 42.059 -0.807 0.000 0.893 140 L HN 0.133 nan 8.230 nan 0.000 0.432 141 V N -0.438 119.209 119.914 -0.446 0.000 2.343 141 V HA -0.289 3.831 4.120 0.000 0.000 0.247 141 V C 2.588 178.576 176.094 -0.177 0.000 1.051 141 V CA 2.132 64.263 62.300 -0.283 0.000 1.036 141 V CB -0.664 31.041 31.823 -0.198 0.000 0.654 141 V HN 0.447 nan 8.190 nan 0.000 0.451 142 K N -0.562 119.740 120.400 -0.163 0.000 2.217 142 K HA -0.120 4.200 4.320 0.000 0.000 0.202 142 K C 2.135 178.651 176.600 -0.140 0.000 1.051 142 K CA 1.118 57.335 56.287 -0.117 0.000 0.952 142 K CB -0.058 32.388 32.500 -0.089 0.000 0.736 142 K HN 0.529 nan 8.250 nan 0.000 0.453 143 Q N -0.221 119.470 119.800 -0.182 0.000 2.384 143 Q HA 0.003 4.343 4.340 0.000 0.000 0.207 143 Q C 0.494 176.364 176.000 -0.217 0.000 0.904 143 Q CA 0.580 56.275 55.803 -0.180 0.000 0.933 143 Q CB 0.957 29.589 28.738 -0.176 0.000 1.077 143 Q HN 0.293 nan 8.270 nan 0.000 0.522 144 T N -3.864 110.546 114.554 -0.239 0.000 2.742 144 T HA 0.255 4.605 4.350 0.000 0.000 0.282 144 T C 0.351 174.882 174.700 -0.283 0.000 1.025 144 T CA -0.789 61.149 62.100 -0.269 0.000 1.020 144 T CB 0.965 69.727 68.868 -0.176 0.000 1.317 144 T HN -0.008 nan 8.240 nan 0.000 0.538 145 H N -0.738 118.308 119.070 -0.039 0.000 2.539 145 H HA 0.336 4.892 4.556 0.000 0.000 0.269 145 H C 0.409 175.732 175.328 -0.007 0.000 0.980 145 H CA -0.065 55.973 56.048 -0.016 0.000 1.152 145 H CB -0.035 29.727 29.762 0.001 0.000 1.407 145 H HN 0.264 nan 8.280 nan 0.000 0.564 146 V N 4.548 124.492 119.914 0.049 0.000 2.509 146 V HA -0.021 4.100 4.120 0.000 0.000 0.297 146 V C -1.734 174.380 176.094 0.033 0.000 1.014 146 V CA -0.876 61.442 62.300 0.030 0.000 1.127 146 V CB 0.332 32.120 31.823 -0.059 0.000 0.925 146 V HN 0.124 nan 8.190 nan 0.000 0.480 147 P HA -0.000 nan 4.420 nan 0.000 0.266 147 P C -0.094 177.299 177.300 0.156 0.000 1.193 147 P CA -0.095 63.075 63.100 0.117 0.000 0.770 147 P CB 0.281 32.063 31.700 0.138 0.000 0.836 148 N N 2.872 121.682 118.700 0.182 0.000 2.671 148 N HA 0.280 5.020 4.740 0.000 0.000 0.274 148 N C -1.026 174.694 175.510 0.349 0.000 1.188 148 N CA 0.320 53.558 53.050 0.313 0.000 1.065 148 N CB -1.039 37.598 38.487 0.251 0.000 1.415 148 N HN 0.323 nan 8.380 nan 0.000 0.511 149 L N 2.697 124.189 121.223 0.448 0.000 2.700 149 L HA 0.502 4.842 4.340 0.000 0.000 0.255 149 L C -1.927 175.163 176.870 0.367 0.000 0.933 149 L CA -0.877 54.128 54.840 0.274 0.000 0.920 149 L CB 0.865 43.008 42.059 0.140 0.000 1.472 149 L HN 0.266 nan 8.230 nan 0.000 0.426 150 F N 1.617 121.560 119.950 -0.011 0.000 2.641 150 F HA 0.879 5.406 4.527 0.000 0.000 0.308 150 F C -1.185 174.565 175.800 -0.083 0.000 1.105 150 F CA -0.496 57.466 58.000 -0.062 0.000 0.964 150 F CB 1.656 40.573 39.000 -0.140 0.000 1.294 150 F HN 0.402 nan 8.300 nan 0.000 0.442 151 S N 2.765 118.417 115.700 -0.081 0.000 2.542 151 S HA 0.894 5.364 4.470 0.000 0.000 0.293 151 S C -1.476 173.078 174.600 -0.076 0.000 1.089 151 S CA -0.821 57.209 58.200 -0.283 0.000 0.961 151 S CB 1.991 64.886 63.200 -0.507 0.000 1.062 151 S HN 0.872 nan 8.310 nan 0.000 0.483 152 L N 1.643 122.775 121.223 -0.153 0.000 2.386 152 L HA 0.604 4.944 4.340 0.000 0.000 0.271 152 L C -0.468 176.396 176.870 -0.010 0.000 0.993 152 L CA -0.393 54.438 54.840 -0.014 0.000 0.819 152 L CB 2.146 44.230 42.059 0.041 0.000 1.294 152 L HN 0.758 nan 8.230 nan 0.000 0.414 153 Q N 4.510 124.352 119.800 0.070 0.000 2.397 153 Q HA 0.463 4.803 4.340 0.000 0.000 0.260 153 Q C -1.834 174.134 176.000 -0.055 0.000 1.002 153 Q CA -0.526 55.340 55.803 0.105 0.000 0.716 153 Q CB 1.495 30.369 28.738 0.228 0.000 1.258 153 Q HN 0.607 nan 8.270 nan 0.000 0.477 154 L N 3.319 124.447 121.223 -0.158 0.000 2.264 154 L HA 0.521 4.861 4.340 0.000 0.000 0.289 154 L C -0.566 176.272 176.870 -0.054 0.000 1.044 154 L CA -0.809 53.820 54.840 -0.352 0.000 0.807 154 L CB 1.138 42.736 42.059 -0.768 0.000 1.192 154 L HN 0.587 nan 8.230 nan 0.000 0.425 155 c N 2.974 121.617 118.600 0.073 0.000 2.273 155 c HA 0.636 5.206 4.570 0.000 0.000 0.328 155 c C 1.207 175.397 174.090 0.165 0.000 1.275 155 c CA -0.842 55.550 56.329 0.105 0.000 1.704 155 c CB 0.277 42.829 42.510 0.070 0.000 2.326 155 c HN 0.959 nan 8.230 nan 0.000 0.517 156 G N 1.820 110.694 108.800 0.124 0.000 2.588 156 G HA2 0.624 4.584 3.960 0.000 0.000 0.278 156 G HA3 0.624 4.584 3.960 0.000 0.000 0.278 156 G C -0.210 174.728 174.900 0.063 0.000 1.307 156 G CA 0.181 45.348 45.100 0.111 0.000 1.016 156 G HN 1.117 nan 8.290 nan 0.000 0.503 171 G N 1.441 110.287 108.800 0.078 0.000 2.727 171 G HA2 0.992 4.952 3.960 0.000 0.000 0.289 171 G HA3 0.992 4.952 3.960 0.000 0.000 0.289 171 G C -0.407 174.602 174.900 0.182 0.000 1.418 171 G CA 0.064 45.223 45.100 0.098 0.000 0.818 171 G HN 1.495 nan 8.290 nan 0.000 0.486 172 G N -1.475 107.389 108.800 0.106 0.000 2.490 172 G HA2 0.584 4.544 3.960 0.000 0.000 0.308 172 G HA3 0.584 4.544 3.960 0.000 0.000 0.308 172 G C -1.454 173.459 174.900 0.023 0.000 1.286 172 G CA -0.035 45.092 45.100 0.044 0.000 0.825 172 G HN 1.171 nan 8.290 nan 0.000 0.479 173 S N -0.075 115.636 115.700 0.019 0.000 2.557 173 S HA 0.614 5.084 4.470 0.000 0.000 0.291 173 S C -0.557 174.077 174.600 0.057 0.000 1.116 173 S CA -0.448 57.779 58.200 0.046 0.000 0.992 173 S CB 1.565 64.806 63.200 0.068 0.000 1.028 173 S HN 0.714 nan 8.310 nan 0.000 0.484 174 M N 5.111 124.744 119.600 0.056 0.000 2.072 174 M HA 0.495 4.975 4.480 0.000 0.000 0.331 174 M C -1.683 174.663 176.300 0.076 0.000 1.004 174 M CA -0.660 54.681 55.300 0.068 0.000 0.952 174 M CB 0.236 32.857 32.600 0.035 0.000 1.511 174 M HN 0.445 nan 8.290 nan 0.000 0.422 175 I N 7.037 127.655 120.570 0.080 0.000 2.306 175 I HA 0.251 4.421 4.170 0.000 0.000 0.288 175 I C -0.504 175.615 176.117 0.003 0.000 1.036 175 I CA -0.540 60.752 61.300 -0.013 0.000 1.221 175 I CB 0.343 38.293 38.000 -0.083 0.000 1.385 175 I HN 0.678 nan 8.210 nan 0.000 0.472 176 I N 5.782 126.366 120.570 0.023 0.000 2.308 176 I HA 0.456 4.626 4.170 0.000 0.000 0.293 176 I C 1.174 177.310 176.117 0.032 0.000 1.078 176 I CA 0.463 61.844 61.300 0.135 0.000 1.292 176 I CB 0.680 38.774 38.000 0.157 0.000 1.423 176 I HN 0.864 nan 8.210 nan 0.000 0.493 177 G N 3.515 112.358 108.800 0.073 0.000 2.229 177 G HA2 0.026 3.986 3.960 0.000 0.000 0.189 177 G HA3 0.026 3.986 3.960 0.000 0.000 0.189 177 G C 0.213 175.099 174.900 -0.024 0.000 1.000 177 G CA -0.384 44.751 45.100 0.060 0.000 0.663 177 G HN 1.078 nan 8.290 nan 0.000 0.493 178 G N -0.938 107.694 108.800 -0.282 0.000 2.606 178 G HA2 0.629 4.589 3.960 0.000 0.000 0.300 178 G HA3 0.629 4.589 3.960 0.000 0.000 0.300 178 G C -1.587 173.231 174.900 -0.136 0.000 1.360 178 G CA -0.631 44.351 45.100 -0.196 0.000 0.783 178 G HN 0.696 nan 8.290 nan 0.000 0.484 179 I N 1.299 121.955 120.570 0.144 0.000 2.355 179 I HA 0.275 4.445 4.170 0.000 0.000 0.288 179 I C -1.064 175.271 176.117 0.363 0.000 0.999 179 I CA -0.598 60.839 61.300 0.229 0.000 1.163 179 I CB 1.897 39.997 38.000 0.167 0.000 1.316 179 I HN 0.292 nan 8.210 nan 0.000 0.454 180 D N 5.273 125.879 120.400 0.344 0.000 2.280 180 D HA 0.148 4.788 4.640 0.000 0.000 0.243 180 D C 0.990 177.360 176.300 0.118 0.000 1.129 180 D CA 0.028 54.203 54.000 0.292 0.000 0.848 180 D CB 0.906 41.841 40.800 0.225 0.000 1.107 180 D HN 0.487 nan 8.370 nan 0.000 0.471 181 H N 1.692 120.808 119.070 0.075 0.000 2.495 181 H HA -0.082 4.474 4.556 0.000 0.000 0.287 181 H C 1.787 176.959 175.328 -0.260 0.000 1.033 181 H CA 1.144 57.109 56.048 -0.137 0.000 1.307 181 H CB 0.446 30.128 29.762 -0.134 0.000 1.401 181 H HN 0.443 nan 8.280 nan 0.000 0.555 182 S N 0.676 116.357 115.700 -0.032 0.000 2.507 182 S HA -0.038 4.432 4.470 0.000 0.000 0.235 182 S C 1.855 176.375 174.600 -0.134 0.000 0.988 182 S CA 0.481 58.635 58.200 -0.077 0.000 0.944 182 S CB -0.424 62.760 63.200 -0.027 0.000 0.762 182 S HN 0.304 nan 8.310 nan 0.000 0.526 183 L N -0.187 120.901 121.223 -0.225 0.000 2.554 183 L HA 0.364 4.704 4.340 0.000 0.000 0.225 183 L C 0.438 177.159 176.870 -0.249 0.000 1.104 183 L CA -0.254 54.402 54.840 -0.307 0.000 0.866 183 L CB -0.057 41.658 42.059 -0.573 0.000 1.047 183 L HN 0.583 nan 8.230 nan 0.000 0.468 184 Y N -1.904 118.183 120.300 -0.354 0.000 2.615 184 Y HA 0.695 5.245 4.550 0.000 0.000 0.341 184 Y C -0.385 175.470 175.900 -0.074 0.000 1.089 184 Y CA -1.427 56.566 58.100 -0.178 0.000 1.049 184 Y CB 0.954 39.327 38.460 -0.145 0.000 1.296 184 Y HN -0.093 nan 8.280 nan 0.000 0.470 185 T N -0.956 113.627 114.554 0.049 0.000 2.930 185 T HA 0.784 5.134 4.350 0.000 0.000 0.290 185 T C 0.495 175.274 174.700 0.131 0.000 1.052 185 T CA -0.282 61.802 62.100 -0.026 0.000 1.017 185 T CB 1.072 69.945 68.868 0.008 0.000 1.137 185 T HN 2.200 nan 8.240 nan 0.000 0.511 186 G N 1.017 109.857 108.800 0.067 0.000 2.552 186 G HA2 -0.081 3.880 3.960 0.000 0.000 0.265 186 G HA3 -0.081 3.880 3.960 0.000 0.000 0.265 186 G C -0.002 175.007 174.900 0.183 0.000 1.234 186 G CA 0.019 45.189 45.100 0.116 0.000 0.944 186 G HN 1.333 nan 8.290 nan 0.000 0.568 187 S N -1.223 114.565 115.700 0.147 0.000 2.578 187 S HA 0.729 5.200 4.470 0.000 0.000 0.301 187 S C 0.045 174.598 174.600 -0.079 0.000 1.091 187 S CA -0.608 57.615 58.200 0.039 0.000 1.032 187 S CB 1.081 64.223 63.200 -0.097 0.000 1.064 187 S HN 0.726 nan 8.310 nan 0.000 0.508 188 L N 3.037 124.103 121.223 -0.262 0.000 2.292 188 L HA 0.452 4.792 4.340 0.000 0.000 0.284 188 L C -1.150 175.323 176.870 -0.662 0.000 1.065 188 L CA -0.334 54.219 54.840 -0.478 0.000 0.806 188 L CB 0.801 42.520 42.059 -0.566 0.000 1.175 188 L HN 0.674 nan 8.230 nan 0.000 0.431 189 W N 2.666 123.558 121.300 -0.680 0.000 2.587 189 W HA 0.428 5.088 4.660 0.000 0.000 0.324 189 W C -0.848 175.183 176.519 -0.814 0.000 1.040 189 W CA -0.311 56.537 57.345 -0.829 0.000 1.222 189 W CB 1.222 29.779 29.460 -1.504 0.000 1.381 189 W HN 0.227 nan 8.180 nan 0.000 0.483 190 Y N 1.923 122.212 120.300 -0.017 0.000 2.331 190 Y HA 0.379 4.929 4.550 0.000 0.000 0.338 190 Y C 0.660 176.796 175.900 0.394 0.000 0.976 190 Y CA -0.667 57.510 58.100 0.128 0.000 1.137 190 Y CB 1.784 40.263 38.460 0.032 0.000 1.172 190 Y HN 0.144 nan 8.280 nan 0.000 0.478 191 T N 6.089 120.988 114.554 0.574 0.000 2.799 191 T HA 0.459 4.809 4.350 0.000 0.000 0.286 191 T C -2.761 172.112 174.700 0.289 0.000 0.973 191 T CA -2.519 59.832 62.100 0.418 0.000 1.035 191 T CB 0.660 69.695 68.868 0.278 0.000 0.932 191 T HN 0.259 nan 8.240 nan 0.000 0.469 192 P HA 0.338 nan 4.420 nan 0.000 0.275 192 P C -0.455 176.951 177.300 0.176 0.000 1.228 192 P CA -0.420 62.787 63.100 0.179 0.000 0.786 192 P CB 0.332 32.116 31.700 0.140 0.000 0.927 193 I N 2.924 123.604 120.570 0.183 0.000 2.452 193 I HA 0.164 4.334 4.170 0.000 0.000 0.287 193 I C 2.011 178.218 176.117 0.150 0.000 1.079 193 I CA -0.081 61.339 61.300 0.200 0.000 1.387 193 I CB 0.569 38.712 38.000 0.239 0.000 1.404 193 I HN 0.430 nan 8.210 nan 0.000 0.522 194 R N 5.321 125.921 120.500 0.166 0.000 2.062 194 R HA 0.130 4.470 4.340 0.000 0.000 0.229 194 R C 0.684 177.052 176.300 0.114 0.000 1.128 194 R CA 1.071 57.253 56.100 0.138 0.000 0.960 194 R CB 0.359 30.757 30.300 0.163 0.000 0.855 194 R HN 0.600 nan 8.270 nan 0.000 0.432 195 R N 0.126 120.734 120.500 0.180 0.000 2.626 195 R HA 0.137 4.477 4.340 0.000 0.000 0.274 195 R C -1.480 174.933 176.300 0.188 0.000 1.031 195 R CA -0.454 55.713 56.100 0.113 0.000 0.898 195 R CB 1.895 32.199 30.300 0.008 0.000 1.222 195 R HN 0.059 nan 8.270 nan 0.000 0.455 196 E N 4.301 124.437 120.200 -0.106 0.000 1.856 196 E HA 0.067 4.417 4.350 0.000 0.000 0.263 196 E C -0.124 176.410 176.600 -0.109 0.000 1.137 196 E CA 0.001 56.067 56.400 -0.557 0.000 1.007 196 E CB 0.305 29.367 29.700 -1.064 0.000 1.117 196 E HN 0.460 nan 8.360 nan 0.000 0.438 197 W N 1.453 122.665 121.300 -0.148 0.000 4.909 197 W HA 0.184 4.844 4.660 0.000 0.000 0.180 197 W C -0.170 176.306 176.519 -0.072 0.000 2.269 197 W CA -0.188 57.130 57.345 -0.045 0.000 2.171 197 W CB -0.516 28.929 29.460 -0.025 0.000 1.191 197 W HN 0.039 nan 8.180 nan 0.000 0.907 198 Y N 0.413 120.440 120.300 -0.454 0.000 2.344 198 Y HA 0.327 4.877 4.550 0.000 0.000 0.330 198 Y C -0.123 175.654 175.900 -0.204 0.000 1.330 198 Y CA -0.540 57.322 58.100 -0.397 0.000 1.479 198 Y CB 0.098 38.188 38.460 -0.617 0.000 1.428 198 Y HN -0.218 nan 8.280 nan 0.000 0.544 199 Y N 0.820 121.286 120.300 0.276 0.000 2.636 199 Y HA 0.118 4.668 4.550 0.000 0.000 0.334 199 Y C 0.324 176.347 175.900 0.205 0.000 1.286 199 Y CA -0.331 57.952 58.100 0.305 0.000 1.688 199 Y CB -0.263 38.415 38.460 0.363 0.000 1.662 199 Y HN 0.375 nan 8.280 nan 0.000 0.465 200 E N 2.800 123.163 120.200 0.271 0.000 2.259 200 E HA 0.387 4.737 4.350 0.000 0.000 0.281 200 E C -0.745 175.986 176.600 0.219 0.000 1.037 200 E CA -0.389 56.137 56.400 0.209 0.000 0.854 200 E CB 0.840 30.717 29.700 0.295 0.000 1.051 200 E HN 0.432 nan 8.360 nan 0.000 0.409 201 V N 1.556 121.569 119.914 0.165 0.000 3.141 201 V HA 0.607 4.728 4.120 0.000 0.000 0.312 201 V C -0.348 175.799 176.094 0.089 0.000 1.157 201 V CA -1.041 61.339 62.300 0.132 0.000 1.041 201 V CB 1.720 33.616 31.823 0.122 0.000 1.071 201 V HN 0.545 nan 8.190 nan 0.000 0.441 202 I N 2.096 122.699 120.570 0.055 0.000 2.382 202 I HA 0.467 4.638 4.170 0.000 0.000 0.286 202 I C -0.561 175.540 176.117 -0.026 0.000 1.002 202 I CA -0.368 60.956 61.300 0.040 0.000 1.135 202 I CB 1.564 39.599 38.000 0.058 0.000 1.288 202 I HN 0.497 nan 8.210 nan 0.000 0.448 203 I N 6.950 127.511 120.570 -0.015 0.000 2.371 203 I HA 0.088 4.258 4.170 0.000 0.000 0.290 203 I C 1.231 177.341 176.117 -0.011 0.000 1.028 203 I CA -0.223 61.033 61.300 -0.073 0.000 1.345 203 I CB 1.357 39.302 38.000 -0.091 0.000 1.407 203 I HN 0.498 nan 8.210 nan 0.000 0.501 204 V N 2.771 122.647 119.914 -0.063 0.000 3.263 204 V HA 0.377 4.497 4.120 0.000 0.000 0.248 204 V C 0.836 176.898 176.094 -0.053 0.000 1.145 204 V CA 0.294 62.584 62.300 -0.016 0.000 1.107 204 V CB -0.204 31.598 31.823 -0.036 0.000 0.797 204 V HN 0.766 nan 8.190 nan 0.000 0.467 205 R N -0.771 119.606 120.500 -0.204 0.000 2.643 205 R HA 0.756 5.096 4.340 0.000 0.000 0.269 205 R C -2.084 173.947 176.300 -0.448 0.000 1.037 205 R CA -0.455 55.432 56.100 -0.354 0.000 0.894 205 R CB 2.992 32.937 30.300 -0.591 0.000 1.238 205 R HN 0.106 nan 8.270 nan 0.000 0.459 206 V N 2.069 121.660 119.914 -0.539 0.000 2.577 206 V HA 0.395 4.515 4.120 0.000 0.000 0.303 206 V C -0.726 175.263 176.094 -0.174 0.000 1.042 206 V CA -0.732 61.331 62.300 -0.394 0.000 0.872 206 V CB 2.049 33.500 31.823 -0.619 0.000 0.998 206 V HN 0.722 nan 8.190 nan 0.000 0.423 207 E N 4.619 124.778 120.200 -0.068 0.000 2.238 207 E HA 0.597 4.947 4.350 0.000 0.000 0.267 207 E C -1.360 175.241 176.600 0.000 0.000 0.887 207 E CA -0.858 55.528 56.400 -0.023 0.000 0.769 207 E CB 2.640 32.356 29.700 0.027 0.000 1.187 207 E HN 0.384 nan 8.360 nan 0.000 0.416 208 I N 3.262 123.836 120.570 0.008 0.000 2.405 208 I HA 0.200 4.370 4.170 0.000 0.000 0.280 208 I C -0.230 175.915 176.117 0.047 0.000 1.027 208 I CA -0.623 60.696 61.300 0.032 0.000 1.161 208 I CB 0.301 38.310 38.000 0.016 0.000 1.300 208 I HN 0.588 nan 8.210 nan 0.000 0.463 209 N N 4.804 123.546 118.700 0.070 0.000 2.754 209 N HA -0.184 4.557 4.740 0.000 0.000 0.248 209 N C 1.117 176.654 175.510 0.046 0.000 1.093 209 N CA 1.339 54.430 53.050 0.069 0.000 0.699 209 N CB -0.956 37.575 38.487 0.073 0.000 1.016 209 N HN 1.082 nan 8.380 nan 0.000 0.552 210 G N -1.248 107.576 108.800 0.039 0.000 2.153 210 G HA2 -0.346 3.614 3.960 0.000 0.000 0.252 210 G HA3 -0.346 3.614 3.960 0.000 0.000 0.252 210 G C -0.221 174.681 174.900 0.004 0.000 0.994 210 G CA 0.436 45.551 45.100 0.026 0.000 0.698 210 G HN 0.480 nan 8.290 nan 0.000 0.521 211 Q N 0.851 120.651 119.800 0.001 0.000 2.390 211 Q HA 0.214 4.554 4.340 0.000 0.000 0.249 211 Q C -0.294 175.689 176.000 -0.028 0.000 0.996 211 Q CA -0.486 55.309 55.803 -0.013 0.000 0.899 211 Q CB 0.936 29.669 28.738 -0.007 0.000 1.216 211 Q HN 0.424 nan 8.270 nan 0.000 0.465 212 D N 2.877 123.249 120.400 -0.047 0.000 2.488 212 D HA -0.064 4.576 4.640 0.000 0.000 0.238 212 D C 0.934 177.221 176.300 -0.021 0.000 1.138 212 D CA 0.283 54.248 54.000 -0.059 0.000 0.873 212 D CB 0.970 41.723 40.800 -0.078 0.000 1.183 212 D HN 0.578 nan 8.370 nan 0.000 0.458 213 L N 3.037 124.269 121.223 0.015 0.000 2.478 213 L HA -0.098 4.242 4.340 0.000 0.000 0.223 213 L C 1.931 178.820 176.870 0.031 0.000 1.140 213 L CA 0.907 55.774 54.840 0.046 0.000 0.842 213 L CB -0.628 41.510 42.059 0.131 0.000 0.953 213 L HN 0.751 nan 8.230 nan 0.000 0.452 214 K N -0.436 119.979 120.400 0.024 0.000 3.274 214 K HA -0.262 4.058 4.320 0.000 0.000 0.300 214 K C 0.310 176.893 176.600 -0.029 0.000 1.230 214 K CA 1.861 58.143 56.287 -0.008 0.000 0.884 214 K CB -2.883 29.602 32.500 -0.025 0.000 1.242 214 K HN 0.396 nan 8.250 nan 0.000 0.467 215 M N 1.013 120.596 119.600 -0.029 0.000 2.247 215 M HA 0.218 4.698 4.480 0.000 0.000 0.326 215 M C 0.432 176.595 176.300 -0.229 0.000 1.134 215 M CA -0.482 54.710 55.300 -0.180 0.000 1.136 215 M CB 0.818 33.205 32.600 -0.354 0.000 1.454 215 M HN 0.394 nan 8.290 nan 0.000 0.467 216 D N 1.008 121.252 120.400 -0.259 0.000 2.425 216 D HA 0.004 4.644 4.640 0.000 0.000 0.247 216 D C 0.984 177.095 176.300 -0.315 0.000 1.147 216 D CA -0.148 53.729 54.000 -0.204 0.000 0.879 216 D CB 1.071 41.779 40.800 -0.153 0.000 1.179 216 D HN 0.861 nan 8.370 nan 0.000 0.456 217 c N 3.717 122.251 118.600 -0.110 0.000 2.437 217 c HA 0.028 4.599 4.570 0.000 0.000 0.283 217 c C 2.139 176.253 174.090 0.039 0.000 1.424 217 c CA -0.049 56.316 56.329 0.059 0.000 1.782 217 c CB -0.614 41.982 42.510 0.144 0.000 1.833 217 c HN 0.641 nan 8.230 nan 0.000 0.532 218 K N 0.791 121.182 120.400 -0.015 0.000 2.288 218 K HA -0.065 4.255 4.320 0.000 0.000 0.201 218 K C 2.077 178.681 176.600 0.008 0.000 1.048 218 K CA 1.036 57.354 56.287 0.052 0.000 0.956 218 K CB -0.095 32.456 32.500 0.085 0.000 0.746 218 K HN 0.581 nan 8.250 nan 0.000 0.461 219 E N -0.327 119.775 120.200 -0.163 0.000 2.152 219 E HA -0.165 4.185 4.350 0.000 0.000 0.192 219 E C 1.748 178.277 176.600 -0.118 0.000 0.983 219 E CA 1.014 57.284 56.400 -0.216 0.000 0.818 219 E CB -0.162 29.318 29.700 -0.367 0.000 0.758 219 E HN 0.499 nan 8.360 nan 0.000 0.467 220 Y N 1.261 121.570 120.300 0.015 0.000 2.293 220 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 220 Y C 1.627 177.543 175.900 0.026 0.000 1.137 220 Y CA 0.551 58.659 58.100 0.014 0.000 1.202 220 Y CB 0.094 38.549 38.460 -0.007 0.000 0.990 220 Y HN 0.014 nan 8.280 nan 0.000 0.537 221 N N -0.765 118.041 118.700 0.177 0.000 2.273 221 N HA -0.042 4.699 4.740 0.000 0.000 0.231 221 N C -0.722 174.827 175.510 0.065 0.000 1.134 221 N CA -0.133 52.990 53.050 0.123 0.000 0.856 221 N CB -0.138 38.434 38.487 0.142 0.000 1.068 221 N HN 0.217 nan 8.380 nan 0.000 0.510 222 Y N 2.567 122.788 120.300 -0.130 0.000 2.770 222 Y HA -0.065 4.485 4.550 0.000 0.000 0.342 222 Y C 1.039 176.734 175.900 -0.343 0.000 1.221 222 Y CA 0.595 58.478 58.100 -0.363 0.000 1.560 222 Y CB -0.120 38.154 38.460 -0.309 0.000 1.213 222 Y HN 0.208 nan 8.280 nan 0.000 0.525 223 D N 1.438 121.282 120.400 -0.928 0.000 3.773 223 D HA -0.234 4.406 4.640 0.000 0.000 0.209 223 D C -0.845 175.437 176.300 -0.030 0.000 1.054 223 D CA 2.203 55.935 54.000 -0.445 0.000 2.299 223 D CB -0.954 39.578 40.800 -0.447 0.000 1.196 223 D HN 0.762 nan 8.370 nan 0.000 0.473 224 K N -1.624 118.739 120.400 -0.063 0.000 2.736 224 K HA 0.611 4.931 4.320 0.000 0.000 0.290 224 K C -1.741 174.841 176.600 -0.031 0.000 1.033 224 K CA -0.789 55.506 56.287 0.013 0.000 0.852 224 K CB 1.144 33.623 32.500 -0.035 0.000 1.494 224 K HN 0.039 nan 8.250 nan 0.000 0.378 225 S N 1.238 116.942 115.700 0.006 0.000 2.659 225 S HA 0.577 5.047 4.470 0.000 0.000 0.312 225 S C -0.390 174.212 174.600 0.004 0.000 1.114 225 S CA -0.832 57.369 58.200 0.002 0.000 1.063 225 S CB 0.240 63.462 63.200 0.036 0.000 0.996 225 S HN 0.519 nan 8.310 nan 0.000 0.478 226 I N -0.041 120.515 120.570 -0.024 0.000 2.740 226 I HA 0.784 4.954 4.170 0.000 0.000 0.303 226 I C -0.891 175.295 176.117 0.114 0.000 1.044 226 I CA -1.217 60.100 61.300 0.028 0.000 1.064 226 I CB 1.711 39.646 38.000 -0.108 0.000 1.249 226 I HN 0.211 nan 8.210 nan 0.000 0.433 227 V N 3.516 123.563 119.914 0.223 0.000 2.364 227 V HA 0.356 4.476 4.120 0.000 0.000 0.272 227 V C -0.719 175.537 176.094 0.270 0.000 1.036 227 V CA 0.035 62.486 62.300 0.251 0.000 0.880 227 V CB 0.744 32.734 31.823 0.279 0.000 0.991 227 V HN 0.743 nan 8.190 nan 0.000 0.460 228 D N 3.065 123.583 120.400 0.196 0.000 2.469 228 D HA 0.241 4.881 4.640 0.000 0.000 0.251 228 D C 1.090 177.473 176.300 0.137 0.000 1.173 228 D CA -0.125 53.977 54.000 0.170 0.000 0.882 228 D CB 2.134 43.020 40.800 0.142 0.000 1.129 228 D HN 0.487 nan 8.370 nan 0.000 0.549 229 S N 1.513 117.275 115.700 0.103 0.000 2.447 229 S HA -0.026 4.444 4.470 0.000 0.000 0.233 229 S C 1.936 176.590 174.600 0.090 0.000 1.006 229 S CA 0.835 59.078 58.200 0.073 0.000 0.957 229 S CB -0.018 63.183 63.200 0.001 0.000 0.773 229 S HN 0.430 nan 8.310 nan 0.000 0.507 230 G N 1.495 110.344 108.800 0.083 0.000 2.394 230 G HA2 0.039 3.999 3.960 0.000 0.000 0.215 230 G HA3 0.039 3.999 3.960 0.000 0.000 0.215 230 G C 0.608 175.580 174.900 0.120 0.000 1.165 230 G CA 0.727 45.871 45.100 0.074 0.000 0.784 230 G HN 0.519 nan 8.290 nan 0.000 0.535 231 T N 1.537 116.173 114.554 0.136 0.000 2.834 231 T HA 0.318 4.668 4.350 0.000 0.000 0.298 231 T C 1.464 176.237 174.700 0.121 0.000 0.966 231 T CA 0.219 62.395 62.100 0.127 0.000 1.141 231 T CB 1.557 70.485 68.868 0.100 0.000 0.905 231 T HN 0.064 nan 8.240 nan 0.000 0.535 232 T N 3.927 118.549 114.554 0.113 0.000 2.643 232 T HA -0.035 4.315 4.350 0.000 0.000 0.256 232 T C 1.240 175.996 174.700 0.093 0.000 1.061 232 T CA 0.789 62.955 62.100 0.110 0.000 1.163 232 T CB -0.135 68.789 68.868 0.094 0.000 0.865 232 T HN 0.462 nan 8.240 nan 0.000 0.407 233 N N 1.095 119.835 118.700 0.066 0.000 2.347 233 N HA 0.343 5.083 4.740 0.000 0.000 0.253 233 N C -0.674 174.862 175.510 0.043 0.000 1.274 233 N CA -0.599 52.476 53.050 0.042 0.000 0.941 233 N CB 0.074 38.570 38.487 0.015 0.000 1.200 233 N HN 0.118 nan 8.380 nan 0.000 0.514 234 L N 0.743 121.981 121.223 0.025 0.000 2.260 234 L HA 0.363 4.703 4.340 0.000 0.000 0.289 234 L C -0.398 176.492 176.870 0.034 0.000 1.057 234 L CA -0.094 54.767 54.840 0.035 0.000 0.811 234 L CB 0.128 42.206 42.059 0.032 0.000 1.184 234 L HN 0.360 nan 8.230 nan 0.000 0.429 235 R N 6.019 126.538 120.500 0.033 0.000 2.460 235 R HA 0.742 5.082 4.340 0.000 0.000 0.303 235 R C -1.336 174.991 176.300 0.045 0.000 0.968 235 R CA -0.778 55.332 56.100 0.017 0.000 0.889 235 R CB 1.558 31.847 30.300 -0.019 0.000 1.123 235 R HN 0.609 nan 8.270 nan 0.000 0.455 236 L N 3.415 124.684 121.223 0.076 0.000 2.401 236 L HA 0.490 4.830 4.340 0.000 0.000 0.266 236 L C -2.397 174.539 176.870 0.110 0.000 0.991 236 L CA -2.646 52.273 54.840 0.131 0.000 0.818 236 L CB 2.540 44.739 42.059 0.234 0.000 1.321 236 L HN 0.290 nan 8.230 nan 0.000 0.413 237 P HA 0.014 nan 4.420 nan 0.000 0.267 237 P C 0.559 177.933 177.300 0.124 0.000 1.201 237 P CA 0.199 63.364 63.100 0.109 0.000 0.775 237 P CB 0.571 32.358 31.700 0.144 0.000 0.854 238 K N 2.329 122.784 120.400 0.091 0.000 2.059 238 K HA -0.278 4.042 4.320 0.000 0.000 0.212 238 K C 2.256 178.925 176.600 0.114 0.000 1.050 238 K CA 3.030 59.374 56.287 0.096 0.000 0.927 238 K CB -2.128 30.403 32.500 0.052 0.000 0.714 238 K HN 0.541 nan 8.250 nan 0.000 0.447 239 K N 0.376 120.798 120.400 0.037 0.000 2.057 239 K HA 0.134 4.454 4.320 0.000 0.000 0.206 239 K C 2.526 179.142 176.600 0.026 0.000 1.050 239 K CA 1.512 57.796 56.287 -0.005 0.000 0.935 239 K CB -0.884 31.559 32.500 -0.096 0.000 0.715 239 K HN 0.332 nan 8.250 nan 0.000 0.439 240 V N -0.179 119.774 119.914 0.065 0.000 2.379 240 V HA -0.088 4.032 4.120 0.000 0.000 0.245 240 V C 2.276 178.458 176.094 0.146 0.000 1.044 240 V CA 1.585 63.955 62.300 0.116 0.000 1.036 240 V CB -0.635 31.302 31.823 0.190 0.000 0.664 240 V HN 0.586 nan 8.190 nan 0.000 0.453 241 F N 1.240 121.214 119.950 0.040 0.000 2.171 241 F HA -0.162 4.366 4.527 0.000 0.000 0.300 241 F C 2.353 178.168 175.800 0.026 0.000 1.090 241 F CA 1.963 59.989 58.000 0.044 0.000 1.293 241 F CB -0.175 38.854 39.000 0.049 0.000 1.013 241 F HN 0.185 nan 8.300 nan 0.000 0.486 242 E N 0.165 120.385 120.200 0.033 0.000 2.038 242 E HA -0.247 4.103 4.350 0.000 0.000 0.195 242 E C 2.390 178.891 176.600 -0.165 0.000 1.000 242 E CA 1.199 57.549 56.400 -0.082 0.000 0.803 242 E CB -0.474 29.230 29.700 0.008 0.000 0.750 242 E HN 0.497 nan 8.360 nan 0.000 0.448 243 A N 1.265 124.027 122.820 -0.097 0.000 1.933 243 A HA -0.101 4.220 4.320 0.000 0.000 0.218 243 A C 2.343 179.851 177.584 -0.127 0.000 1.175 243 A CA 1.684 53.666 52.037 -0.092 0.000 0.628 243 A CB -0.556 18.424 19.000 -0.035 0.000 0.814 243 A HN 0.310 nan 8.150 nan 0.000 0.444 244 A N -0.447 122.293 122.820 -0.134 0.000 1.877 244 A HA -0.030 4.290 4.320 0.000 0.000 0.216 244 A C 2.218 179.659 177.584 -0.239 0.000 1.186 244 A CA 1.859 53.811 52.037 -0.141 0.000 0.620 244 A CB -1.041 17.904 19.000 -0.092 0.000 0.822 244 A HN 0.420 nan 8.150 nan 0.000 0.443 245 V N 0.132 119.796 119.914 -0.415 0.000 2.407 245 V HA -0.244 3.876 4.120 0.000 0.000 0.248 245 V C 2.683 178.443 176.094 -0.556 0.000 1.055 245 V CA 2.305 64.270 62.300 -0.557 0.000 1.049 245 V CB -0.883 30.506 31.823 -0.723 0.000 0.662 245 V HN 0.624 nan 8.190 nan 0.000 0.455 246 K N -0.489 119.680 120.400 -0.386 0.000 2.032 246 K HA -0.198 4.123 4.320 0.000 0.000 0.209 246 K C 2.592 179.043 176.600 -0.249 0.000 1.048 246 K CA 1.991 58.098 56.287 -0.300 0.000 0.927 246 K CB -0.693 31.690 32.500 -0.196 0.000 0.712 246 K HN 0.592 nan 8.250 nan 0.000 0.441 247 S N -0.418 115.167 115.700 -0.192 0.000 2.387 247 S HA 0.054 4.524 4.470 0.000 0.000 0.226 247 S C 1.881 176.413 174.600 -0.114 0.000 1.026 247 S CA 1.349 59.475 58.200 -0.122 0.000 0.972 247 S CB -0.340 62.816 63.200 -0.074 0.000 0.814 247 S HN 0.497 nan 8.310 nan 0.000 0.477 248 I N 1.813 122.291 120.570 -0.153 0.000 2.394 248 I HA -0.121 4.049 4.170 0.000 0.000 0.251 248 I C 2.922 178.948 176.117 -0.152 0.000 1.136 248 I CA 1.492 62.751 61.300 -0.068 0.000 1.425 248 I CB -0.434 37.563 38.000 -0.005 0.000 1.079 248 I HN 0.356 nan 8.210 nan 0.000 0.425 249 K N 1.008 121.122 120.400 -0.477 0.000 2.097 249 K HA 0.048 4.368 4.320 0.000 0.000 0.205 249 K C 2.263 178.781 176.600 -0.137 0.000 1.050 249 K CA 1.316 57.341 56.287 -0.436 0.000 0.938 249 K CB -1.186 30.908 32.500 -0.677 0.000 0.718 249 K HN 0.433 nan 8.250 nan 0.000 0.442 250 A N 1.013 123.751 122.820 -0.137 0.000 1.898 250 A HA 0.277 4.597 4.320 0.000 0.000 0.216 250 A C 2.762 180.326 177.584 -0.034 0.000 1.181 250 A CA 2.017 54.009 52.037 -0.075 0.000 0.620 250 A CB -0.728 18.226 19.000 -0.076 0.000 0.819 250 A HN 0.868 nan 8.150 nan 0.000 0.442 251 A N 0.076 122.888 122.820 -0.012 0.000 1.968 251 A HA 0.046 4.366 4.320 0.000 0.000 0.217 251 A C 2.043 179.630 177.584 0.006 0.000 1.169 251 A CA 1.658 53.705 52.037 0.018 0.000 0.638 251 A CB -0.632 18.405 19.000 0.062 0.000 0.812 251 A HN 0.963 nan 8.150 nan 0.000 0.446 252 S N -0.549 115.158 115.700 0.011 0.000 2.685 252 S HA 0.187 4.658 4.470 0.000 0.000 0.240 252 S C 1.074 175.654 174.600 -0.033 0.000 0.967 252 S CA 0.427 58.593 58.200 -0.056 0.000 1.009 252 S CB -0.026 63.140 63.200 -0.056 0.000 0.776 252 S HN 0.303 nan 8.310 nan 0.000 0.467 253 S N 2.430 118.110 115.700 -0.034 0.000 2.402 253 S HA -0.145 4.325 4.470 0.000 0.000 0.233 253 S C 1.945 176.498 174.600 -0.079 0.000 1.030 253 S CA 1.990 60.163 58.200 -0.045 0.000 1.003 253 S CB -0.806 62.371 63.200 -0.038 0.000 0.813 253 S HN 0.821 nan 8.310 nan 0.000 0.477 254 T N 1.656 116.158 114.554 -0.086 0.000 2.699 254 T HA -0.098 4.252 4.350 0.000 0.000 0.268 254 T C 0.635 175.258 174.700 -0.128 0.000 1.036 254 T CA 1.120 63.167 62.100 -0.089 0.000 1.147 254 T CB -0.143 68.680 68.868 -0.074 0.000 0.862 254 T HN 0.527 nan 8.240 nan 0.000 0.446 255 E N 0.529 120.604 120.200 -0.208 0.000 2.222 255 E HA 0.414 4.764 4.350 0.000 0.000 0.267 255 E C -0.877 175.330 176.600 -0.655 0.000 0.884 255 E CA -0.665 55.514 56.400 -0.369 0.000 0.764 255 E CB 1.806 31.312 29.700 -0.324 0.000 1.169 255 E HN 0.165 nan 8.360 nan 0.000 0.413 256 K N 2.642 122.703 120.400 -0.566 0.000 2.213 256 K HA 0.411 4.731 4.320 0.000 0.000 0.270 256 K C -0.893 175.382 176.600 -0.541 0.000 1.002 256 K CA -0.384 55.641 56.287 -0.436 0.000 0.868 256 K CB 0.968 33.366 32.500 -0.169 0.000 1.093 256 K HN 0.322 nan 8.250 nan 0.000 0.454 257 F N 3.098 123.076 119.950 0.045 0.000 2.480 257 F HA 0.311 4.838 4.527 0.000 0.000 0.329 257 F C -1.504 174.274 175.800 -0.037 0.000 1.091 257 F CA -2.420 55.501 58.000 -0.132 0.000 0.972 257 F CB 0.800 39.552 39.000 -0.413 0.000 1.150 257 F HN 0.356 nan 8.300 nan 0.000 0.467 258 P HA -0.075 nan 4.420 nan 0.000 0.264 258 P C 0.057 177.453 177.300 0.160 0.000 1.179 258 P CA 0.243 63.399 63.100 0.093 0.000 0.763 258 P CB 0.836 32.560 31.700 0.040 0.000 0.806 259 D N 1.914 122.423 120.400 0.182 0.000 2.263 259 D HA -0.076 4.564 4.640 0.000 0.000 0.208 259 D C 2.008 178.448 176.300 0.234 0.000 0.971 259 D CA 1.561 55.713 54.000 0.253 0.000 0.867 259 D CB -0.412 40.496 40.800 0.180 0.000 0.929 259 D HN 0.589 nan 8.370 nan 0.000 0.492 260 G N -1.113 107.782 108.800 0.158 0.000 2.777 260 G HA2 -0.148 3.812 3.960 0.000 0.000 0.211 260 G HA3 -0.148 3.812 3.960 0.000 0.000 0.211 260 G C 1.236 176.206 174.900 0.118 0.000 1.149 260 G CA -0.121 45.060 45.100 0.134 0.000 0.785 260 G HN 0.285 nan 8.290 nan 0.000 0.536 261 F N 0.548 120.433 119.950 -0.109 0.000 2.186 261 F HA 0.016 4.543 4.527 0.000 0.000 0.299 261 F C 2.010 177.667 175.800 -0.238 0.000 1.090 261 F CA 0.927 58.772 58.000 -0.259 0.000 1.307 261 F CB -0.199 38.493 39.000 -0.513 0.000 1.019 261 F HN 0.233 nan 8.300 nan 0.000 0.489 262 W N 0.312 121.463 121.300 -0.250 0.000 2.465 262 W HA -0.016 4.644 4.660 0.000 0.000 0.268 262 W C 1.933 178.432 176.519 -0.032 0.000 1.242 262 W CA 0.379 57.437 57.345 -0.479 0.000 1.248 262 W CB -0.465 28.796 29.460 -0.331 0.000 1.118 262 W HN 0.002 nan 8.180 nan 0.000 0.587 263 L N 0.021 121.392 121.223 0.247 0.000 2.492 263 L HA 0.223 4.563 4.340 0.000 0.000 0.223 263 L C 1.976 178.955 176.870 0.181 0.000 1.132 263 L CA 0.941 55.944 54.840 0.270 0.000 0.850 263 L CB -0.559 41.616 42.059 0.193 0.000 0.966 263 L HN 0.260 nan 8.230 nan 0.000 0.454 264 G N -1.076 107.789 108.800 0.108 0.000 2.175 264 G HA2 -0.371 3.589 3.960 0.000 0.000 0.244 264 G HA3 -0.371 3.589 3.960 0.000 0.000 0.244 264 G C 0.680 175.619 174.900 0.066 0.000 0.982 264 G CA 0.711 45.857 45.100 0.076 0.000 0.641 264 G HN 0.362 nan 8.290 nan 0.000 0.527 265 E N -0.347 119.896 120.200 0.070 0.000 2.158 265 E HA 0.261 4.611 4.350 0.000 0.000 0.191 265 E C 1.309 177.953 176.600 0.073 0.000 0.982 265 E CA 1.600 58.041 56.400 0.067 0.000 0.823 265 E CB -0.116 29.624 29.700 0.067 0.000 0.766 265 E HN 0.730 nan 8.360 nan 0.000 0.468 266 Q N -1.345 118.514 119.800 0.098 0.000 2.241 266 Q HA 0.662 5.002 4.340 0.000 0.000 0.262 266 Q C -1.379 174.723 176.000 0.170 0.000 1.014 266 Q CA -0.947 54.925 55.803 0.114 0.000 0.885 266 Q CB 1.870 30.675 28.738 0.111 0.000 1.311 266 Q HN 0.389 nan 8.270 nan 0.000 0.461 267 L N 1.523 122.797 121.223 0.086 0.000 2.313 267 L HA 0.441 4.781 4.340 0.000 0.000 0.283 267 L C -1.323 175.487 176.870 -0.101 0.000 1.013 267 L CA -0.478 54.390 54.840 0.046 0.000 0.816 267 L CB 1.790 43.849 42.059 0.001 0.000 1.236 267 L HN 0.342 nan 8.230 nan 0.000 0.419 268 V N 4.130 123.908 119.914 -0.226 0.000 2.483 268 V HA 0.546 4.666 4.120 0.000 0.000 0.295 268 V C -0.480 175.277 176.094 -0.562 0.000 1.035 268 V CA -0.403 61.547 62.300 -0.583 0.000 0.896 268 V CB 1.546 32.633 31.823 -1.227 0.000 0.986 268 V HN 0.904 nan 8.190 nan 0.000 0.447 269 c N 3.988 122.203 118.600 -0.641 0.000 2.889 269 c HA 0.731 5.301 4.570 0.000 0.000 0.307 269 c C -0.700 173.029 174.090 -0.602 0.000 1.251 269 c CA -1.019 55.041 56.329 -0.449 0.000 1.593 269 c CB 1.849 44.232 42.510 -0.211 0.000 2.104 269 c HN 0.889 nan 8.230 nan 0.000 0.476 270 W N 0.106 121.424 121.300 0.031 0.000 3.017 270 W HA 0.458 5.119 4.660 0.000 0.000 0.341 270 W C -0.207 176.323 176.519 0.017 0.000 1.180 270 W CA -0.470 56.889 57.345 0.023 0.000 1.097 270 W CB 0.877 30.347 29.460 0.017 0.000 1.468 270 W HN 0.636 nan 8.180 nan 0.000 0.584 271 Q N 0.829 120.792 119.800 0.273 0.000 2.417 271 Q HA 0.401 4.741 4.340 0.000 0.000 0.241 271 Q C 0.192 176.281 176.000 0.149 0.000 1.008 271 Q CA -0.072 55.824 55.803 0.155 0.000 0.901 271 Q CB 1.157 29.964 28.738 0.115 0.000 1.259 271 Q HN 0.447 nan 8.270 nan 0.000 0.489 272 A N 1.725 124.608 122.820 0.105 0.000 2.561 272 A HA 0.301 4.621 4.320 0.000 0.000 0.251 272 A C 1.177 178.819 177.584 0.098 0.000 1.062 272 A CA 0.848 52.943 52.037 0.098 0.000 0.761 272 A CB -0.993 18.049 19.000 0.069 0.000 0.986 272 A HN 1.137 nan 8.150 nan 0.000 0.510 273 G N 1.980 110.852 108.800 0.119 0.000 2.377 273 G HA2 -0.357 3.603 3.960 0.000 0.000 0.250 273 G HA3 -0.357 3.603 3.960 0.000 0.000 0.250 273 G C 1.228 176.177 174.900 0.082 0.000 1.039 273 G CA 1.406 46.576 45.100 0.116 0.000 0.625 273 G HN 2.165 nan 8.290 nan 0.000 0.526 274 T N 0.278 114.862 114.554 0.051 0.000 3.284 274 T HA 0.335 4.685 4.350 0.000 0.000 0.252 274 T C 0.950 175.533 174.700 -0.194 0.000 1.144 274 T CA 1.220 63.311 62.100 -0.014 0.000 1.021 274 T CB -0.481 68.405 68.868 0.030 0.000 0.984 274 T HN 0.587 nan 8.240 nan 0.000 0.545 275 T N 5.774 120.148 114.554 -0.300 0.000 2.792 275 T HA 0.169 4.519 4.350 0.000 0.000 0.286 275 T C -2.254 171.810 174.700 -1.059 0.000 0.970 275 T CA -0.796 60.769 62.100 -0.892 0.000 1.187 275 T CB 0.544 68.801 68.868 -1.018 0.000 0.915 275 T HN 0.297 nan 8.240 nan 0.000 0.529 276 P HA 0.134 nan 4.420 nan 0.000 0.244 276 P C -0.001 177.095 177.300 -0.339 0.000 1.769 276 P CA -0.398 62.371 63.100 -0.551 0.000 1.102 276 P CB -0.135 31.312 31.700 -0.422 0.000 1.937 277 W N 2.247 123.488 121.300 -0.099 0.000 2.388 277 W HA -0.164 4.496 4.660 0.000 0.000 0.294 277 W C 2.205 178.794 176.519 0.116 0.000 1.212 277 W CA 0.858 58.201 57.345 -0.004 0.000 1.271 277 W CB -0.907 28.526 29.460 -0.045 0.000 1.126 277 W HN 0.276 nan 8.180 nan 0.000 0.535 278 N N 1.321 120.179 118.700 0.264 0.000 2.381 278 N HA -0.151 4.590 4.740 0.000 0.000 0.182 278 N C 1.751 177.338 175.510 0.128 0.000 1.025 278 N CA 1.894 55.048 53.050 0.173 0.000 0.888 278 N CB -1.234 37.297 38.487 0.074 0.000 0.965 278 N HN 0.289 nan 8.380 nan 0.000 0.438 279 I N -0.276 120.345 120.570 0.085 0.000 2.493 279 I HA 0.120 4.290 4.170 0.000 0.000 0.254 279 I C 0.981 177.055 176.117 -0.073 0.000 1.160 279 I CA 0.791 62.065 61.300 -0.044 0.000 1.445 279 I CB -1.196 36.705 38.000 -0.165 0.000 1.086 279 I HN -0.033 nan 8.210 nan 0.000 0.433 280 F N 1.889 121.962 119.950 0.205 0.000 2.385 280 F HA 0.570 5.097 4.527 0.000 0.000 0.336 280 F C -1.640 174.329 175.800 0.282 0.000 1.100 280 F CA -2.715 55.470 58.000 0.309 0.000 1.116 280 F CB 0.951 40.181 39.000 0.384 0.000 1.166 280 F HN -0.004 nan 8.300 nan 0.000 0.511 281 P HA 0.243 nan 4.420 nan 0.000 0.277 281 P C -1.000 176.534 177.300 0.390 0.000 1.271 281 P CA -0.320 62.981 63.100 0.335 0.000 0.795 281 P CB 1.353 33.202 31.700 0.248 0.000 1.101 282 V N -1.919 118.153 119.914 0.263 0.000 2.612 282 V HA 0.568 4.688 4.120 0.000 0.000 0.301 282 V C 0.037 176.250 176.094 0.198 0.000 1.046 282 V CA -0.870 61.576 62.300 0.243 0.000 0.946 282 V CB 0.932 32.846 31.823 0.151 0.000 1.003 282 V HN 0.272 nan 8.190 nan 0.000 0.459 283 I N 2.944 123.635 120.570 0.201 0.000 2.354 283 I HA 0.474 4.644 4.170 0.000 0.000 0.292 283 I C 0.110 176.264 176.117 0.063 0.000 0.989 283 I CA -0.051 61.317 61.300 0.112 0.000 1.188 283 I CB 1.839 39.899 38.000 0.099 0.000 1.342 283 I HN 0.671 nan 8.210 nan 0.000 0.457 284 S N 7.230 122.938 115.700 0.013 0.000 2.530 284 S HA 0.574 5.044 4.470 0.000 0.000 0.322 284 S C -0.372 174.176 174.600 -0.087 0.000 1.085 284 S CA -0.602 57.567 58.200 -0.053 0.000 1.096 284 S CB 0.889 64.049 63.200 -0.065 0.000 0.988 284 S HN 0.355 nan 8.310 nan 0.000 0.466 285 L N 4.053 125.171 121.223 -0.176 0.000 2.265 285 L HA 0.463 4.804 4.340 0.000 0.000 0.289 285 L C -1.053 175.614 176.870 -0.339 0.000 1.033 285 L CA -0.804 53.901 54.840 -0.225 0.000 0.814 285 L CB 0.229 42.141 42.059 -0.246 0.000 1.203 285 L HN 0.572 nan 8.230 nan 0.000 0.423 286 Y N 4.148 124.194 120.300 -0.422 0.000 2.359 286 Y HA 0.417 4.967 4.550 0.000 0.000 0.334 286 Y C 0.203 175.794 175.900 -0.516 0.000 1.058 286 Y CA -0.110 57.705 58.100 -0.475 0.000 1.244 286 Y CB 0.764 38.981 38.460 -0.406 0.000 1.187 286 Y HN 0.396 nan 8.280 nan 0.000 0.510 287 L N 4.133 124.952 121.223 -0.673 0.000 2.342 287 L HA 0.487 4.827 4.340 0.000 0.000 0.271 287 L C 0.025 176.567 176.870 -0.546 0.000 1.008 287 L CA -1.059 53.380 54.840 -0.669 0.000 0.818 287 L CB 1.692 43.187 42.059 -0.941 0.000 1.296 287 L HN 0.575 nan 8.230 nan 0.000 0.427 288 M N 1.515 120.972 119.600 -0.238 0.000 2.252 288 M HA 0.194 4.674 4.480 0.000 0.000 0.348 288 M C 0.590 176.912 176.300 0.036 0.000 1.334 288 M CA 0.260 55.520 55.300 -0.067 0.000 1.071 288 M CB 0.687 33.292 32.600 0.008 0.000 1.763 288 M HN 0.766 nan 8.290 nan 0.000 0.452 289 G N 3.437 112.318 108.800 0.135 0.000 2.563 289 G HA2 0.144 4.105 3.960 0.000 0.000 0.283 289 G HA3 0.144 4.105 3.960 0.000 0.000 0.283 289 G C 0.155 175.210 174.900 0.258 0.000 1.309 289 G CA -0.343 44.944 45.100 0.311 0.000 1.022 289 G HN 0.912 nan 8.290 nan 0.000 0.501 290 E N -1.623 118.748 120.200 0.284 0.000 2.140 290 E HA 0.027 4.377 4.350 0.000 0.000 0.191 290 E C 0.899 177.587 176.600 0.146 0.000 0.973 290 E CA 0.046 56.562 56.400 0.193 0.000 0.829 290 E CB 0.227 30.029 29.700 0.170 0.000 0.781 290 E HN 0.150 nan 8.360 nan 0.000 0.466 291 V N 2.093 122.106 119.914 0.165 0.000 3.003 291 V HA 0.018 4.138 4.120 0.000 0.000 0.305 291 V C 0.480 176.640 176.094 0.110 0.000 1.078 291 V CA -0.247 62.128 62.300 0.126 0.000 1.083 291 V CB 1.424 33.329 31.823 0.136 0.000 1.039 291 V HN 0.149 nan 8.190 nan 0.000 0.481 292 T N 3.646 118.250 114.554 0.084 0.000 2.901 292 T HA 0.133 4.483 4.350 0.000 0.000 0.301 292 T C 0.631 175.374 174.700 0.071 0.000 1.012 292 T CA -0.174 61.968 62.100 0.070 0.000 1.135 292 T CB -0.088 68.812 68.868 0.054 0.000 0.936 292 T HN 0.788 nan 8.240 nan 0.000 0.539 293 N N 1.254 119.993 118.700 0.065 0.000 2.735 293 N HA -0.172 4.568 4.740 0.000 0.000 0.248 293 N C -0.324 175.233 175.510 0.077 0.000 1.083 293 N CA 0.805 53.892 53.050 0.061 0.000 0.703 293 N CB -0.804 37.713 38.487 0.050 0.000 1.005 293 N HN 0.813 nan 8.380 nan 0.000 0.550 294 Q N 0.022 119.879 119.800 0.095 0.000 2.331 294 Q HA 0.589 4.929 4.340 0.000 0.000 0.272 294 Q C -0.908 175.167 176.000 0.125 0.000 1.062 294 Q CA -0.477 55.397 55.803 0.120 0.000 0.806 294 Q CB 1.876 30.706 28.738 0.152 0.000 1.312 294 Q HN 0.330 nan 8.270 nan 0.000 0.431 295 S N 1.731 117.507 115.700 0.127 0.000 2.720 295 S HA 0.879 5.350 4.470 0.000 0.000 0.287 295 S C -1.107 173.545 174.600 0.088 0.000 1.168 295 S CA -0.702 57.545 58.200 0.079 0.000 0.832 295 S CB 1.371 64.607 63.200 0.060 0.000 1.166 295 S HN 0.582 nan 8.310 nan 0.000 0.493 296 F N -1.023 118.847 119.950 -0.133 0.000 2.613 296 F HA 0.863 5.390 4.527 0.000 0.000 0.310 296 F C -0.778 174.742 175.800 -0.466 0.000 1.085 296 F CA -1.240 56.561 58.000 -0.332 0.000 0.945 296 F CB 1.340 39.890 39.000 -0.751 0.000 1.298 296 F HN 0.921 nan 8.300 nan 0.000 0.455 297 R N 2.921 123.132 120.500 -0.482 0.000 2.532 297 R HA 0.852 5.192 4.340 0.000 0.000 0.295 297 R C -1.168 174.906 176.300 -0.377 0.000 0.968 297 R CA -0.832 54.757 56.100 -0.851 0.000 0.916 297 R CB 1.973 31.302 30.300 -1.619 0.000 1.124 297 R HN 0.935 nan 8.270 nan 0.000 0.463 298 I N -0.925 119.398 120.570 -0.412 0.000 2.474 298 I HA 0.547 4.717 4.170 0.000 0.000 0.294 298 I C -1.030 175.059 176.117 -0.047 0.000 1.005 298 I CA -0.750 60.367 61.300 -0.305 0.000 1.113 298 I CB 2.597 40.111 38.000 -0.810 0.000 1.289 298 I HN 0.545 nan 8.210 nan 0.000 0.436 299 T N 7.108 121.792 114.554 0.217 0.000 2.812 299 T HA 0.653 5.004 4.350 0.000 0.000 0.282 299 T C -0.201 174.600 174.700 0.168 0.000 0.990 299 T CA -0.427 61.766 62.100 0.154 0.000 0.960 299 T CB 1.454 70.359 68.868 0.061 0.000 0.948 299 T HN 0.646 nan 8.240 nan 0.000 0.438 300 I N 0.754 121.392 120.570 0.113 0.000 2.648 300 I HA 0.712 4.882 4.170 0.000 0.000 0.304 300 I C -0.666 175.474 176.117 0.039 0.000 1.009 300 I CA -1.315 59.989 61.300 0.007 0.000 1.114 300 I CB 1.058 39.096 38.000 0.064 0.000 1.293 300 I HN 0.412 nan 8.210 nan 0.000 0.449 301 L N 4.117 125.300 121.223 -0.067 0.000 2.431 301 L HA 0.493 4.833 4.340 0.000 0.000 0.260 301 L C -1.342 175.325 176.870 -0.339 0.000 1.098 301 L CA -1.669 53.117 54.840 -0.090 0.000 0.800 301 L CB 0.677 42.671 42.059 -0.108 0.000 1.210 301 L HN 0.446 nan 8.230 nan 0.000 0.465 302 P HA -0.193 nan 4.420 nan 0.000 0.217 302 P C 0.996 177.956 177.300 -0.567 0.000 1.148 302 P CA 1.252 63.767 63.100 -0.976 0.000 0.828 302 P CB 0.211 31.773 31.700 -0.230 0.000 0.783 303 Q N -0.627 118.925 119.800 -0.415 0.000 2.297 303 Q HA -0.186 4.154 4.340 0.000 0.000 0.208 303 Q C 2.230 178.097 176.000 -0.221 0.000 0.981 303 Q CA 1.493 57.030 55.803 -0.444 0.000 0.876 303 Q CB -0.486 27.871 28.738 -0.635 0.000 0.921 303 Q HN 0.319 nan 8.270 nan 0.000 0.446 304 Q N -1.682 117.976 119.800 -0.236 0.000 2.165 304 Q HA -0.044 4.296 4.340 0.000 0.000 0.197 304 Q C 1.147 177.132 176.000 -0.024 0.000 0.952 304 Q CA 0.981 56.721 55.803 -0.104 0.000 0.848 304 Q CB 0.105 28.791 28.738 -0.086 0.000 0.931 304 Q HN 0.688 nan 8.270 nan 0.000 0.470 305 Y N -1.704 118.595 120.300 -0.003 0.000 2.457 305 Y HA 0.430 4.980 4.550 0.000 0.000 0.263 305 Y C -0.266 175.602 175.900 -0.054 0.000 1.164 305 Y CA -0.481 57.584 58.100 -0.059 0.000 1.274 305 Y CB -0.128 38.266 38.460 -0.111 0.000 1.097 305 Y HN -0.186 nan 8.280 nan 0.000 0.523 306 L N 2.944 124.175 121.223 0.013 0.000 2.276 306 L HA 0.471 4.811 4.340 0.000 0.000 0.286 306 L C -0.008 177.026 176.870 0.273 0.000 1.024 306 L CA -0.558 54.363 54.840 0.135 0.000 0.826 306 L CB 1.317 43.330 42.059 -0.076 0.000 1.211 306 L HN 0.057 nan 8.230 nan 0.000 0.422 307 R N 4.782 125.467 120.500 0.308 0.000 2.229 307 R HA 0.404 4.744 4.340 0.000 0.000 0.328 307 R C -2.465 174.020 176.300 0.309 0.000 1.009 307 R CA -1.635 54.630 56.100 0.275 0.000 0.864 307 R CB 1.306 31.702 30.300 0.159 0.000 1.085 307 R HN 0.223 nan 8.270 nan 0.000 0.453 308 P HA 0.052 nan 4.420 nan 0.000 0.271 308 P C -0.868 176.402 177.300 -0.051 0.000 1.216 308 P CA -0.207 62.867 63.100 -0.043 0.000 0.776 308 P CB 1.074 32.787 31.700 0.023 0.000 0.881 318 D N 1.146 121.587 120.400 0.069 0.000 2.308 318 D HA 0.429 5.069 4.640 0.000 0.000 0.242 318 D C -0.432 175.812 176.300 -0.093 0.000 1.059 318 D CA 0.047 54.041 54.000 -0.010 0.000 0.830 318 D CB 1.527 42.412 40.800 0.142 0.000 1.161 318 D HN 0.208 nan 8.370 nan 0.000 0.494 319 c N 2.500 120.884 118.600 -0.361 0.000 2.493 319 c HA 0.644 5.215 4.570 0.000 0.000 0.326 319 c C -0.745 173.017 174.090 -0.547 0.000 1.200 319 c CA -0.709 55.438 56.329 -0.304 0.000 1.739 319 c CB 0.056 42.464 42.510 -0.171 0.000 2.300 319 c HN 0.530 nan 8.230 nan 0.000 0.500 320 Y N -0.112 120.218 120.300 0.049 0.000 2.524 320 Y HA 0.645 5.195 4.550 0.000 0.000 0.347 320 Y C 0.211 176.210 175.900 0.164 0.000 1.005 320 Y CA -0.713 57.459 58.100 0.121 0.000 1.025 320 Y CB 1.185 39.754 38.460 0.180 0.000 1.275 320 Y HN 0.613 nan 8.280 nan 0.000 0.460 321 K N 1.926 122.520 120.400 0.323 0.000 2.358 321 K HA 0.517 4.837 4.320 0.000 0.000 0.260 321 K C -1.173 175.563 176.600 0.227 0.000 0.956 321 K CA -0.893 55.555 56.287 0.267 0.000 0.834 321 K CB 0.671 33.261 32.500 0.150 0.000 1.102 321 K HN 0.641 nan 8.250 nan 0.000 0.431 322 F N 3.330 123.221 119.950 -0.099 0.000 2.495 322 F HA 0.308 4.835 4.527 0.000 0.000 0.370 322 F C 1.153 176.935 175.800 -0.031 0.000 1.117 322 F CA -0.026 57.841 58.000 -0.222 0.000 1.060 322 F CB 0.129 38.590 39.000 -0.899 0.000 1.065 322 F HN 0.632 nan 8.300 nan 0.000 0.571 323 A N 7.952 130.599 122.820 -0.289 0.000 2.734 323 A HA 0.376 4.696 4.320 0.000 0.000 0.279 323 A C 0.100 177.511 177.584 -0.289 0.000 1.386 323 A CA -0.239 51.692 52.037 -0.176 0.000 0.987 323 A CB -1.130 17.860 19.000 -0.016 0.000 1.041 323 A HN 0.643 nan 8.150 nan 0.000 0.569 324 I N 1.265 121.493 120.570 -0.570 0.000 2.410 324 I HA 0.310 4.480 4.170 0.000 0.000 0.286 324 I C -0.007 176.231 176.117 0.202 0.000 1.009 324 I CA -0.244 60.913 61.300 -0.238 0.000 1.111 324 I CB 2.150 39.921 38.000 -0.381 0.000 1.262 324 I HN 0.301 nan 8.210 nan 0.000 0.443 325 S N 4.610 120.377 115.700 0.112 0.000 2.634 325 S HA 0.608 5.078 4.470 0.000 0.000 0.296 325 S C -0.775 173.548 174.600 -0.462 0.000 1.104 325 S CA -1.024 57.105 58.200 -0.119 0.000 0.920 325 S CB 1.730 64.871 63.200 -0.097 0.000 1.111 325 S HN 0.609 nan 8.310 nan 0.000 0.493 326 Q N 0.308 119.528 119.800 -0.967 0.000 2.299 326 Q HA 0.659 4.999 4.340 0.000 0.000 0.246 326 Q C -0.575 175.241 176.000 -0.306 0.000 0.935 326 Q CA -0.622 54.716 55.803 -0.775 0.000 0.887 326 Q CB 1.119 29.320 28.738 -0.895 0.000 1.223 326 Q HN 0.590 nan 8.270 nan 0.000 0.439 327 S N 0.642 116.245 115.700 -0.163 0.000 2.571 327 S HA 0.304 4.774 4.470 0.000 0.000 0.284 327 S C -0.155 174.412 174.600 -0.055 0.000 1.128 327 S CA -0.429 57.714 58.200 -0.096 0.000 0.970 327 S CB 1.510 64.667 63.200 -0.071 0.000 1.039 327 S HN 0.695 nan 8.310 nan 0.000 0.485 328 S N 2.581 118.248 115.700 -0.055 0.000 2.597 328 S HA 0.276 4.746 4.470 0.000 0.000 0.224 328 S C 1.094 175.656 174.600 -0.064 0.000 0.955 328 S CA 0.340 58.521 58.200 -0.032 0.000 0.933 328 S CB -0.197 62.990 63.200 -0.022 0.000 0.788 328 S HN 0.978 nan 8.310 nan 0.000 0.488 329 T N -0.321 114.179 114.554 -0.089 0.000 3.043 329 T HA 0.653 5.003 4.350 0.000 0.000 0.272 329 T C 0.889 175.490 174.700 -0.164 0.000 0.990 329 T CA 0.177 62.203 62.100 -0.124 0.000 0.897 329 T CB 0.143 68.939 68.868 -0.119 0.000 1.111 329 T HN 1.163 nan 8.240 nan 0.000 0.529 330 G N 0.234 108.955 108.800 -0.132 0.000 2.422 330 G HA2 0.154 4.114 3.960 0.000 0.000 0.607 330 G HA3 0.154 4.114 3.960 0.000 0.000 0.607 330 G C -0.506 174.356 174.900 -0.062 0.000 1.270 330 G CA -0.380 44.649 45.100 -0.118 0.000 0.992 330 G HN 0.503 nan 8.290 nan 0.000 0.499 331 T N 0.451 114.984 114.554 -0.035 0.000 2.794 331 T HA 0.493 4.843 4.350 0.000 0.000 0.296 331 T C 0.316 175.000 174.700 -0.026 0.000 0.949 331 T CA -0.000 62.099 62.100 -0.002 0.000 1.101 331 T CB 1.336 70.224 68.868 0.033 0.000 0.905 331 T HN 1.127 nan 8.240 nan 0.000 0.516 332 V N 5.405 125.314 119.914 -0.009 0.000 2.284 332 V HA 0.259 4.379 4.120 0.000 0.000 0.274 332 V C 0.272 176.391 176.094 0.042 0.000 1.023 332 V CA -0.640 61.661 62.300 0.002 0.000 0.808 332 V CB 0.720 32.537 31.823 -0.010 0.000 1.035 332 V HN 0.944 nan 8.190 nan 0.000 0.445 333 M N 4.354 123.992 119.600 0.063 0.000 3.070 333 M HA 0.249 4.729 4.480 0.000 0.000 0.275 333 M C 1.198 177.572 176.300 0.123 0.000 1.510 333 M CA 0.320 55.677 55.300 0.095 0.000 1.608 333 M CB -0.096 32.571 32.600 0.111 0.000 1.266 333 M HN 0.786 nan 8.290 nan 0.000 0.514 334 G N 0.670 109.533 108.800 0.106 0.000 2.504 334 G HA2 0.423 4.383 3.960 0.000 0.000 0.257 334 G HA3 0.423 4.383 3.960 0.000 0.000 0.257 334 G C 0.965 175.942 174.900 0.130 0.000 1.451 334 G CA 0.118 45.287 45.100 0.115 0.000 1.059 334 G HN 0.652 nan 8.290 nan 0.000 0.550 335 A N -1.449 121.452 122.820 0.136 0.000 1.917 335 A HA -0.053 4.267 4.320 0.000 0.000 0.219 335 A C 2.600 180.265 177.584 0.135 0.000 1.182 335 A CA 2.236 54.366 52.037 0.155 0.000 0.633 335 A CB -0.920 18.217 19.000 0.228 0.000 0.819 335 A HN 0.541 nan 8.150 nan 0.000 0.448 336 V N 0.518 120.504 119.914 0.120 0.000 2.278 336 V HA -0.325 3.796 4.120 0.000 0.000 0.251 336 V C 2.447 178.603 176.094 0.103 0.000 1.062 336 V CA 2.176 64.538 62.300 0.103 0.000 1.038 336 V CB -0.640 31.240 31.823 0.094 0.000 0.646 336 V HN 0.556 nan 8.190 nan 0.000 0.447 337 I N -1.060 119.593 120.570 0.138 0.000 2.286 337 I HA -0.201 3.969 4.170 0.000 0.000 0.245 337 I C 2.394 178.669 176.117 0.263 0.000 1.104 337 I CA 1.817 63.242 61.300 0.208 0.000 1.397 337 I CB -0.844 37.287 38.000 0.219 0.000 1.072 337 I HN 0.330 nan 8.210 nan 0.000 0.417 338 M N -0.031 119.693 119.600 0.207 0.000 2.296 338 M HA -0.162 4.318 4.480 0.000 0.000 0.265 338 M C 1.812 178.159 176.300 0.079 0.000 1.064 338 M CA 1.326 56.736 55.300 0.183 0.000 1.109 338 M CB -0.371 32.290 32.600 0.102 0.000 1.396 338 M HN 0.181 nan 8.290 nan 0.000 0.430 339 E N -0.185 120.036 120.200 0.035 0.000 2.472 339 E HA -0.092 4.258 4.350 0.000 0.000 0.200 339 E C 1.769 178.318 176.600 -0.084 0.000 1.046 339 E CA 0.634 57.036 56.400 0.003 0.000 0.871 339 E CB -0.080 29.654 29.700 0.056 0.000 0.806 339 E HN 0.584 nan 8.360 nan 0.000 0.533 340 G N -0.385 108.241 108.800 -0.289 0.000 2.887 340 G HA2 0.133 4.093 3.960 0.000 0.000 0.211 340 G HA3 0.133 4.093 3.960 0.000 0.000 0.211 340 G C 0.177 174.504 174.900 -0.954 0.000 1.152 340 G CA -0.155 44.500 45.100 -0.741 0.000 0.769 340 G HN -0.007 nan 8.290 nan 0.000 0.541 341 F N -2.225 117.735 119.950 0.017 0.000 2.664 341 F HA 0.531 5.059 4.527 0.000 0.000 0.329 341 F C -1.003 174.830 175.800 0.054 0.000 1.090 341 F CA -1.682 56.344 58.000 0.043 0.000 0.978 341 F CB 1.489 40.564 39.000 0.124 0.000 1.378 341 F HN -0.130 nan 8.300 nan 0.000 0.495 342 Y N 2.059 122.409 120.300 0.084 0.000 2.417 342 Y HA 0.621 5.171 4.550 0.000 0.000 0.336 342 Y C -1.014 174.686 175.900 -0.334 0.000 0.961 342 Y CA -1.412 56.623 58.100 -0.108 0.000 1.215 342 Y CB 0.624 39.022 38.460 -0.104 0.000 1.120 342 Y HN 0.267 nan 8.280 nan 0.000 0.499 343 V N 7.361 126.858 119.914 -0.695 0.000 2.364 343 V HA 0.304 4.424 4.120 0.000 0.000 0.272 343 V C -0.331 175.055 176.094 -1.180 0.000 1.036 343 V CA -0.929 60.736 62.300 -1.058 0.000 0.880 343 V CB 0.915 32.156 31.823 -0.970 0.000 0.991 343 V HN 0.528 nan 8.190 nan 0.000 0.460 344 V N 5.874 125.074 119.914 -1.189 0.000 2.350 344 V HA 0.380 4.500 4.120 0.000 0.000 0.276 344 V C -0.261 175.295 176.094 -0.896 0.000 1.028 344 V CA -0.277 61.480 62.300 -0.905 0.000 0.860 344 V CB 0.795 32.233 31.823 -0.642 0.000 0.990 344 V HN 0.704 nan 8.190 nan 0.000 0.453 345 F N 2.955 122.393 119.950 -0.852 0.000 2.451 345 F HA 0.258 4.785 4.527 0.000 0.000 0.356 345 F C 0.936 176.447 175.800 -0.482 0.000 1.178 345 F CA -0.384 57.108 58.000 -0.846 0.000 1.210 345 F CB 0.355 38.395 39.000 -1.599 0.000 1.504 345 F HN 0.430 nan 8.300 nan 0.000 0.598 346 D N 3.321 123.663 120.400 -0.096 0.000 2.551 346 D HA 0.075 4.715 4.640 0.000 0.000 0.223 346 D C 1.471 177.841 176.300 0.117 0.000 1.144 346 D CA 0.146 54.157 54.000 0.019 0.000 1.025 346 D CB 0.195 41.013 40.800 0.030 0.000 1.085 346 D HN 0.474 nan 8.370 nan 0.000 0.506 347 R N 1.338 121.948 120.500 0.183 0.000 2.091 347 R HA -0.141 4.199 4.340 0.000 0.000 0.238 347 R C 2.048 178.509 176.300 0.267 0.000 1.136 347 R CA 1.570 57.862 56.100 0.319 0.000 0.959 347 R CB -0.036 30.467 30.300 0.337 0.000 0.856 347 R HN 0.334 nan 8.270 nan 0.000 0.437 348 A N 0.468 123.405 122.820 0.195 0.000 2.067 348 A HA -0.116 4.204 4.320 0.000 0.000 0.219 348 A C 1.898 179.540 177.584 0.097 0.000 1.158 348 A CA 1.060 53.185 52.037 0.147 0.000 0.661 348 A CB -0.151 18.922 19.000 0.122 0.000 0.801 348 A HN 0.164 nan 8.150 nan 0.000 0.452 349 R N -0.877 119.666 120.500 0.072 0.000 2.546 349 R HA 0.168 4.509 4.340 0.000 0.000 0.320 349 R C -0.393 175.933 176.300 0.043 0.000 1.021 349 R CA -0.146 55.967 56.100 0.021 0.000 1.088 349 R CB -0.084 30.180 30.300 -0.061 0.000 1.278 349 R HN 0.335 nan 8.270 nan 0.000 0.557 350 K N 1.461 121.923 120.400 0.104 0.000 3.278 350 K HA -0.235 4.085 4.320 0.000 0.000 0.270 350 K C -1.004 175.675 176.600 0.133 0.000 0.955 350 K CA 1.221 57.584 56.287 0.127 0.000 0.723 350 K CB -0.883 31.665 32.500 0.080 0.000 1.382 350 K HN 0.488 nan 8.250 nan 0.000 0.461 351 R N -0.911 119.680 120.500 0.151 0.000 2.734 351 R HA 0.679 5.019 4.340 0.000 0.000 0.271 351 R C -1.044 175.360 176.300 0.174 0.000 1.021 351 R CA -1.140 55.064 56.100 0.174 0.000 0.893 351 R CB 1.240 31.618 30.300 0.130 0.000 1.244 351 R HN 0.039 nan 8.270 nan 0.000 0.464 352 I N 0.891 121.560 120.570 0.165 0.000 2.466 352 I HA 0.439 4.609 4.170 0.000 0.000 0.289 352 I C 0.067 176.097 176.117 -0.145 0.000 1.026 352 I CA -0.741 60.492 61.300 -0.111 0.000 1.078 352 I CB 2.382 40.246 38.000 -0.227 0.000 1.249 352 I HN 0.866 nan 8.210 nan 0.000 0.429 353 G N 5.067 113.540 108.800 -0.546 0.000 2.389 353 G HA2 0.690 4.651 3.960 0.000 0.000 0.317 353 G HA3 0.690 4.651 3.960 0.000 0.000 0.317 353 G C -1.284 173.050 174.900 -0.944 0.000 1.137 353 G CA -0.180 44.325 45.100 -0.992 0.000 0.870 353 G HN 0.332 nan 8.290 nan 0.000 0.496 354 F N 0.434 119.985 119.950 -0.665 0.000 2.547 354 F HA 0.705 5.232 4.527 0.000 0.000 0.316 354 F C 0.347 175.889 175.800 -0.430 0.000 1.121 354 F CA -0.384 57.308 58.000 -0.513 0.000 0.911 354 F CB 2.771 41.502 39.000 -0.448 0.000 1.179 354 F HN 0.739 nan 8.300 nan 0.000 0.443 355 A N 1.650 124.416 122.820 -0.091 0.000 2.594 355 A HA 0.700 5.020 4.320 0.000 0.000 0.295 355 A C -1.473 176.287 177.584 0.294 0.000 1.071 355 A CA -0.855 51.208 52.037 0.044 0.000 0.685 355 A CB 0.992 19.900 19.000 -0.154 0.000 1.285 355 A HN 0.444 nan 8.150 nan 0.000 0.405 356 V N 1.750 121.855 119.914 0.319 0.000 2.557 356 V HA 0.209 4.329 4.120 0.000 0.000 0.301 356 V C 1.268 177.516 176.094 0.257 0.000 1.026 356 V CA 0.559 63.026 62.300 0.279 0.000 1.137 356 V CB 0.803 32.731 31.823 0.176 0.000 0.917 356 V HN 0.947 nan 8.190 nan 0.000 0.484 357 S N 4.105 119.924 115.700 0.198 0.000 2.549 357 S HA 0.361 4.831 4.470 0.000 0.000 0.283 357 S C 1.296 176.044 174.600 0.247 0.000 1.320 357 S CA -0.089 58.242 58.200 0.219 0.000 1.058 357 S CB 1.191 64.487 63.200 0.160 0.000 0.882 357 S HN 0.996 nan 8.310 nan 0.000 0.498 358 A N 3.437 126.328 122.820 0.119 0.000 2.014 358 A HA -0.018 4.302 4.320 0.000 0.000 0.218 358 A C 2.108 179.703 177.584 0.019 0.000 1.163 358 A CA 1.238 53.303 52.037 0.047 0.000 0.652 358 A CB -1.061 17.928 19.000 -0.018 0.000 0.808 358 A HN 1.222 nan 8.150 nan 0.000 0.449 359 c N -0.813 117.808 118.600 0.035 0.000 2.906 359 c HA 0.270 4.841 4.570 0.000 0.000 0.274 359 c C 1.174 175.261 174.090 -0.005 0.000 1.257 359 c CA -0.126 56.203 56.329 0.000 0.000 1.695 359 c CB -1.911 40.606 42.510 0.011 0.000 1.958 359 c HN 0.688 nan 8.230 nan 0.000 0.619 360 H N 1.281 120.355 119.070 0.006 0.000 2.897 360 H HA 0.344 4.900 4.556 0.000 0.000 0.347 360 H C -0.619 174.723 175.328 0.024 0.000 1.068 360 H CA 0.232 56.268 56.048 -0.019 0.000 1.426 360 H CB 0.644 30.352 29.762 -0.090 0.000 1.410 360 H HN 0.187 nan 8.280 nan 0.000 0.597 361 V N 6.483 126.383 119.914 -0.023 0.000 2.555 361 V HA 0.130 4.250 4.120 0.000 0.000 0.286 361 V C 0.637 176.657 176.094 -0.124 0.000 1.044 361 V CA 0.219 62.423 62.300 -0.161 0.000 1.026 361 V CB 0.091 31.821 31.823 -0.155 0.000 0.981 361 V HN 1.004 nan 8.190 nan 0.000 0.480 362 H N 2.087 120.953 119.070 -0.339 0.000 2.990 362 H HA 0.572 5.128 4.556 0.000 0.000 0.336 362 H C -1.209 173.925 175.328 -0.323 0.000 1.306 362 H CA -1.025 54.840 56.048 -0.306 0.000 1.118 362 H CB 1.824 31.464 29.762 -0.203 0.000 1.856 362 H HN 0.654 nan 8.280 nan 0.000 0.538 363 D N -0.349 119.931 120.400 -0.199 0.000 2.539 363 D HA 0.099 4.739 4.640 0.000 0.000 0.276 363 D C 1.000 177.237 176.300 -0.103 0.000 1.206 363 D CA -0.658 53.224 54.000 -0.196 0.000 1.081 363 D CB 1.205 41.939 40.800 -0.109 0.000 1.142 363 D HN 0.577 nan 8.370 nan 0.000 0.595 364 E N -1.154 118.873 120.200 -0.289 0.000 2.150 364 E HA -0.058 4.292 4.350 0.000 0.000 0.193 364 E C 1.077 177.403 176.600 -0.456 0.000 0.985 364 E CA 1.265 57.370 56.400 -0.492 0.000 0.814 364 E CB -0.241 28.930 29.700 -0.882 0.000 0.752 364 E HN 0.581 nan 8.360 nan 0.000 0.466 365 F N -0.534 119.444 119.950 0.046 0.000 2.656 365 F HA 0.359 4.886 4.527 0.000 0.000 0.291 365 F C 0.944 176.771 175.800 0.044 0.000 1.122 365 F CA 0.028 58.054 58.000 0.044 0.000 1.427 365 F CB 0.416 39.444 39.000 0.047 0.000 1.125 365 F HN -0.304 nan 8.300 nan 0.000 0.583 366 R N -0.453 120.154 120.500 0.179 0.000 2.725 366 R HA 0.612 4.952 4.340 0.000 0.000 0.277 366 R C -1.032 175.308 176.300 0.066 0.000 0.987 366 R CA -0.530 55.640 56.100 0.117 0.000 0.901 366 R CB 2.323 32.698 30.300 0.125 0.000 1.207 366 R HN -0.121 nan 8.270 nan 0.000 0.463 367 T N 0.090 114.662 114.554 0.029 0.000 2.906 367 T HA 0.538 4.889 4.350 0.000 0.000 0.295 367 T C -0.423 174.271 174.700 -0.010 0.000 1.075 367 T CA -0.846 61.252 62.100 -0.004 0.000 1.005 367 T CB 1.942 70.752 68.868 -0.097 0.000 1.136 367 T HN 0.669 nan 8.240 nan 0.000 0.498 368 A N 0.989 123.739 122.820 -0.118 0.000 2.445 368 A HA 0.715 5.035 4.320 0.000 0.000 0.242 368 A C 0.290 177.804 177.584 -0.117 0.000 1.075 368 A CA -0.265 51.574 52.037 -0.330 0.000 0.777 368 A CB -0.314 18.099 19.000 -0.978 0.000 1.013 368 A HN 1.279 nan 8.150 nan 0.000 0.493 369 A N 0.981 123.833 122.820 0.054 0.000 2.498 369 A HA 0.687 5.007 4.320 0.000 0.000 0.298 369 A C -1.138 176.575 177.584 0.215 0.000 1.075 369 A CA -0.459 51.653 52.037 0.124 0.000 0.714 369 A CB 1.684 20.727 19.000 0.071 0.000 1.299 369 A HN 1.302 nan 8.150 nan 0.000 0.407 370 V N 1.752 121.757 119.914 0.152 0.000 2.482 370 V HA 0.517 4.637 4.120 0.000 0.000 0.295 370 V C -0.572 175.556 176.094 0.057 0.000 1.026 370 V CA -0.228 62.116 62.300 0.073 0.000 0.856 370 V CB 1.321 33.191 31.823 0.078 0.000 1.001 370 V HN 0.993 nan 8.190 nan 0.000 0.424 371 E N 2.227 122.408 120.200 -0.032 0.000 2.340 371 E HA 0.853 5.204 4.350 0.000 0.000 0.273 371 E C -0.097 176.358 176.600 -0.241 0.000 0.891 371 E CA -0.527 55.849 56.400 -0.041 0.000 0.757 371 E CB 2.792 32.542 29.700 0.085 0.000 1.231 371 E HN 0.906 nan 8.360 nan 0.000 0.439 372 G N 1.597 110.087 108.800 -0.516 0.000 2.441 372 G HA2 0.441 4.402 3.960 0.000 0.000 0.294 372 G HA3 0.441 4.402 3.960 0.000 0.000 0.294 372 G C -2.977 171.601 174.900 -0.537 0.000 1.393 372 G CA -0.830 43.722 45.100 -0.914 0.000 0.796 372 G HN 0.355 nan 8.290 nan 0.000 0.494 373 P HA 0.730 nan 4.420 nan 0.000 0.284 373 P C -1.466 175.516 177.300 -0.529 0.000 1.258 373 P CA -0.572 62.258 63.100 -0.450 0.000 0.824 373 P CB 1.119 32.795 31.700 -0.039 0.000 1.038 374 F N -0.363 119.545 119.950 -0.071 0.000 2.482 374 F HA 0.275 4.802 4.527 0.000 0.000 0.331 374 F C 0.223 176.035 175.800 0.020 0.000 1.115 374 F CA -1.083 56.923 58.000 0.011 0.000 0.955 374 F CB 1.802 40.861 39.000 0.099 0.000 1.136 374 F HN -0.061 nan 8.300 nan 0.000 0.452 375 V N 2.846 122.867 119.914 0.178 0.000 2.439 375 V HA 0.301 4.421 4.120 0.000 0.000 0.271 375 V C -0.095 176.056 176.094 0.094 0.000 1.040 375 V CA 0.098 62.463 62.300 0.109 0.000 1.002 375 V CB 0.360 32.227 31.823 0.072 0.000 1.000 375 V HN 0.829 nan 8.190 nan 0.000 0.477 376 T N 6.419 121.016 114.554 0.071 0.000 2.928 376 T HA 0.624 4.974 4.350 0.000 0.000 0.296 376 T C -0.476 174.241 174.700 0.029 0.000 1.000 376 T CA -0.507 61.613 62.100 0.034 0.000 0.989 376 T CB 1.406 70.286 68.868 0.020 0.000 1.005 376 T HN 0.316 nan 8.240 nan 0.000 0.442 377 L N 2.103 123.336 121.223 0.016 0.000 2.375 377 L HA 0.502 4.842 4.340 0.000 0.000 0.268 377 L C -0.112 176.767 176.870 0.014 0.000 1.058 377 L CA -0.817 54.033 54.840 0.018 0.000 0.803 377 L CB 0.548 42.616 42.059 0.014 0.000 1.212 377 L HN 0.658 nan 8.230 nan 0.000 0.451 378 D N 1.455 121.866 120.400 0.018 0.000 2.699 378 D HA -0.212 4.428 4.640 0.000 0.000 0.239 378 D C 0.776 177.090 176.300 0.023 0.000 1.136 378 D CA 0.799 54.810 54.000 0.018 0.000 0.668 378 D CB -0.681 40.127 40.800 0.012 0.000 1.060 378 D HN 0.575 nan 8.370 nan 0.000 0.429 379 M N -0.641 118.976 119.600 0.028 0.000 2.349 379 M HA -0.089 4.392 4.480 0.000 0.000 0.266 379 M C 1.975 178.299 176.300 0.040 0.000 1.076 379 M CA 1.083 56.402 55.300 0.032 0.000 1.126 379 M CB 0.028 32.648 32.600 0.034 0.000 1.392 379 M HN -0.047 nan 8.290 nan 0.000 0.440 380 E N 0.839 121.062 120.200 0.039 0.000 2.153 380 E HA -0.179 4.171 4.350 0.000 0.000 0.194 380 E C 1.410 178.036 176.600 0.044 0.000 0.988 380 E CA 1.056 57.481 56.400 0.041 0.000 0.811 380 E CB -0.071 29.649 29.700 0.033 0.000 0.746 380 E HN 0.364 nan 8.360 nan 0.000 0.466 381 D N -0.682 119.742 120.400 0.039 0.000 2.309 381 D HA -0.118 4.523 4.640 0.000 0.000 0.212 381 D C 1.310 177.646 176.300 0.061 0.000 0.968 381 D CA 0.618 54.643 54.000 0.041 0.000 0.882 381 D CB -0.034 40.783 40.800 0.029 0.000 0.918 381 D HN 0.307 nan 8.370 nan 0.000 0.503 382 c N 0.726 119.366 118.600 0.068 0.000 2.468 382 c HA 0.142 4.712 4.570 0.000 0.000 0.277 382 c C 1.682 175.847 174.090 0.124 0.000 1.400 382 c CA -0.333 56.050 56.329 0.090 0.000 1.770 382 c CB -0.970 41.592 42.510 0.087 0.000 1.905 382 c HN 0.196 nan 8.230 nan 0.000 0.519 383 G N -0.960 107.909 108.800 0.115 0.000 2.442 383 G HA2 0.379 4.339 3.960 0.000 0.000 0.249 383 G HA3 0.379 4.339 3.960 0.000 0.000 0.249 383 G C -0.991 174.021 174.900 0.188 0.000 1.263 383 G CA 0.118 45.304 45.100 0.143 0.000 0.846 383 G HN 0.399 nan 8.290 nan 0.000 0.555 384 Y N 1.850 122.197 120.300 0.078 0.000 2.419 384 Y HA 0.502 5.052 4.550 0.000 0.000 0.328 384 Y C 0.142 176.077 175.900 0.058 0.000 1.162 384 Y CA -1.041 57.105 58.100 0.078 0.000 1.174 384 Y CB 1.551 40.067 38.460 0.093 0.000 1.228 384 Y HN 0.514 nan 8.280 nan 0.000 0.473 445 G N 0.564 109.431 108.800 0.111 0.000 2.716 445 G HA2 -0.269 3.691 3.960 0.000 0.000 0.686 445 G HA3 -0.269 3.691 3.960 0.000 0.000 0.686 445 G C 0.146 174.873 174.900 -0.288 0.000 1.337 445 G CA 0.024 45.159 45.100 0.058 0.000 0.829 445 G HN 0.171 nan 8.290 nan 0.000 0.599 446 S N 0.144 115.693 115.700 -0.251 0.000 2.505 446 S HA 0.392 4.862 4.470 0.000 0.000 0.216 446 S C 1.141 175.826 174.600 0.143 0.000 1.018 446 S CA 1.008 59.206 58.200 -0.005 0.000 0.911 446 S CB -0.278 62.918 63.200 -0.007 0.000 0.818 446 S HN 1.776 nan 8.310 nan 0.000 0.497 447 F N 1.400 121.389 119.950 0.064 0.000 2.983 447 F HA -0.192 4.335 4.527 0.000 0.000 0.288 447 F C 0.543 176.376 175.800 0.056 0.000 0.980 447 F CA 0.227 58.269 58.000 0.070 0.000 0.965 447 F CB -2.629 36.427 39.000 0.094 0.000 0.967 447 F HN 0.170 nan 8.300 nan 0.000 0.800 448 V N 0.000 119.994 119.914 0.134 0.000 2.409 448 V HA 0.000 4.120 4.120 0.000 0.000 0.244 448 V CA 0.000 62.355 62.300 0.092 0.000 1.235 448 V CB 0.000 31.848 31.823 0.042 0.000 1.184 448 V HN 0.000 nan 8.190 nan 0.000 0.556