REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kyr_1_C DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE AXXXXXXXXX FWLGEQLVCW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVX XXXXXXXDCY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN 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 0.000 176.644 176.600 0.074 0.000 1.382 1 E CA 0.000 56.441 56.400 0.068 0.000 0.976 1 E CB 0.000 29.753 29.700 0.088 0.000 0.812 2 M N 1.094 120.734 119.600 0.066 0.000 2.382 2 M HA 0.194 4.671 4.480 -0.005 0.000 0.247 2 M C 0.487 176.810 176.300 0.038 0.000 1.104 2 M CA 0.259 55.603 55.300 0.073 0.000 1.030 2 M CB 1.029 33.686 32.600 0.095 0.000 1.424 2 M HN -0.210 nan 8.290 nan 0.000 0.486 3 V N 3.064 122.989 119.914 0.017 0.000 2.585 3 V HA -0.048 4.069 4.120 -0.005 0.000 0.296 3 V C 0.343 176.420 176.094 -0.029 0.000 1.035 3 V CA 0.543 62.842 62.300 -0.002 0.000 1.084 3 V CB 0.158 31.973 31.823 -0.013 0.000 0.953 3 V HN 0.519 nan 8.190 nan 0.000 0.483 4 D N 3.044 123.430 120.400 -0.024 0.000 2.981 4 D HA -0.165 4.472 4.640 -0.005 0.000 0.223 4 D C 1.036 177.294 176.300 -0.070 0.000 1.151 4 D CA 1.155 55.130 54.000 -0.042 0.000 0.827 4 D CB -0.902 39.867 40.800 -0.052 0.000 1.101 4 D HN 0.933 nan 8.370 nan 0.000 0.426 5 N N 0.122 118.796 118.700 -0.043 0.000 2.467 5 N HA -0.070 4.667 4.740 -0.005 0.000 0.184 5 N C 0.644 176.145 175.510 -0.016 0.000 1.106 5 N CA 0.345 53.378 53.050 -0.030 0.000 0.892 5 N CB 0.022 38.543 38.487 0.057 0.000 0.969 5 N HN 0.367 nan 8.380 nan 0.000 0.454 6 L N 0.672 121.876 121.223 -0.032 0.000 2.309 6 L HA 0.481 4.817 4.340 -0.005 0.000 0.282 6 L C 0.465 177.254 176.870 -0.135 0.000 1.036 6 L CA -0.774 54.024 54.840 -0.069 0.000 0.806 6 L CB 1.222 43.286 42.059 0.007 0.000 1.220 6 L HN -0.066 nan 8.230 nan 0.000 0.429 7 R N 1.436 121.692 120.500 -0.406 0.000 2.919 7 R HA 0.878 5.214 4.340 -0.005 0.000 0.260 7 R C -0.371 175.499 176.300 -0.717 0.000 1.067 7 R CA -0.879 54.924 56.100 -0.495 0.000 1.003 7 R CB 2.187 32.182 30.300 -0.508 0.000 1.192 7 R HN 0.823 nan 8.270 nan 0.000 0.488 8 G N 0.689 109.249 108.800 -0.399 0.000 2.576 8 G HA2 0.430 4.387 3.960 -0.005 0.000 0.290 8 G HA3 0.430 4.387 3.960 -0.005 0.000 0.290 8 G C -1.652 173.196 174.900 -0.086 0.000 1.442 8 G CA -0.506 44.425 45.100 -0.283 0.000 0.792 8 G HN 0.187 nan 8.290 nan 0.000 0.491 9 K N 0.069 120.460 120.400 -0.014 0.000 2.208 9 K HA 0.701 5.018 4.320 -0.005 0.000 0.247 9 K C 0.401 176.954 176.600 -0.078 0.000 0.953 9 K CA -0.424 55.852 56.287 -0.020 0.000 0.837 9 K CB 1.538 34.058 32.500 0.033 0.000 1.131 9 K HN 0.555 nan 8.250 nan 0.000 0.431 10 S N 0.764 116.432 115.700 -0.054 0.000 2.558 10 S HA 0.221 4.687 4.470 -0.005 0.000 0.288 10 S C 1.119 175.710 174.600 -0.015 0.000 1.318 10 S CA 0.496 58.672 58.200 -0.040 0.000 1.056 10 S CB 0.276 63.482 63.200 0.011 0.000 0.853 10 S HN 0.875 nan 8.310 nan 0.000 0.505 11 G N 1.642 110.443 108.800 0.002 0.000 2.219 11 G HA2 -0.322 3.634 3.960 -0.005 0.000 0.271 11 G HA3 -0.322 3.634 3.960 -0.005 0.000 0.271 11 G C 0.382 175.308 174.900 0.044 0.000 0.991 11 G CA 0.848 45.969 45.100 0.035 0.000 0.685 11 G HN 0.887 nan 8.290 nan 0.000 0.531 12 Q N -0.901 118.922 119.800 0.039 0.000 2.115 12 Q HA 0.494 4.831 4.340 -0.005 0.000 0.249 12 Q C 0.737 176.866 176.000 0.216 0.000 0.830 12 Q CA 0.078 55.960 55.803 0.132 0.000 1.104 12 Q CB 0.775 29.588 28.738 0.125 0.000 1.207 12 Q HN 1.877 nan 8.270 nan 0.000 0.464 13 G N 0.907 109.725 108.800 0.029 0.000 2.699 13 G HA2 -0.228 3.728 3.960 -0.005 0.000 0.686 13 G HA3 -0.228 3.728 3.960 -0.005 0.000 0.686 13 G C -1.387 173.412 174.900 -0.168 0.000 1.301 13 G CA -0.934 44.142 45.100 -0.041 0.000 0.816 13 G HN 0.226 nan 8.290 nan 0.000 0.595 14 Y N 0.248 120.509 120.300 -0.064 0.000 2.342 14 Y HA 0.680 5.227 4.550 -0.005 0.000 0.334 14 Y C 0.807 176.642 175.900 -0.109 0.000 1.067 14 Y CA -0.108 57.929 58.100 -0.105 0.000 1.128 14 Y CB 1.620 40.021 38.460 -0.099 0.000 1.200 14 Y HN 0.802 nan 8.280 nan 0.000 0.464 15 Y N -0.066 120.261 120.300 0.044 0.000 2.634 15 Y HA 0.863 5.410 4.550 -0.006 0.000 0.340 15 Y C -1.668 174.258 175.900 0.044 0.000 1.058 15 Y CA -1.787 56.309 58.100 -0.008 0.000 1.081 15 Y CB 1.088 39.569 38.460 0.036 0.000 1.295 15 Y HN 0.401 nan 8.280 nan 0.000 0.487 16 V N 0.769 120.831 119.914 0.245 0.000 2.841 16 V HA 0.376 4.493 4.120 -0.005 0.000 0.310 16 V C -0.967 175.258 176.094 0.218 0.000 1.090 16 V CA -0.809 61.584 62.300 0.155 0.000 0.930 16 V CB 1.840 33.691 31.823 0.047 0.000 1.014 16 V HN 0.977 nan 8.190 nan 0.000 0.425 17 E N 5.054 125.380 120.200 0.209 0.000 2.338 17 E HA 0.489 4.836 4.350 -0.005 0.000 0.272 17 E C -0.768 175.880 176.600 0.080 0.000 1.029 17 E CA -0.121 56.380 56.400 0.167 0.000 0.872 17 E CB 0.902 30.711 29.700 0.182 0.000 1.015 17 E HN 0.688 nan 8.360 nan 0.000 0.417 18 M N 1.708 121.341 119.600 0.055 0.000 2.667 18 M HA 0.322 4.798 4.480 -0.005 0.000 0.286 18 M C -0.883 175.430 176.300 0.022 0.000 1.270 18 M CA -0.816 54.492 55.300 0.013 0.000 0.826 18 M CB 2.607 35.198 32.600 -0.015 0.000 1.743 18 M HN 0.560 nan 8.290 nan 0.000 0.460 19 T N -0.325 114.238 114.554 0.015 0.000 2.876 19 T HA 0.814 5.161 4.350 -0.005 0.000 0.289 19 T C -0.776 173.941 174.700 0.028 0.000 1.014 19 T CA -0.802 61.309 62.100 0.019 0.000 0.986 19 T CB 1.426 70.302 68.868 0.015 0.000 1.021 19 T HN 0.696 nan 8.240 nan 0.000 0.458 20 V N -0.820 119.096 119.914 0.004 0.000 2.914 20 V HA 1.019 5.135 4.120 -0.005 0.000 0.314 20 V C 0.378 176.505 176.094 0.055 0.000 1.084 20 V CA 0.102 62.393 62.300 -0.015 0.000 0.963 20 V CB 0.733 32.404 31.823 -0.253 0.000 1.025 20 V HN 2.105 nan 8.190 nan 0.000 0.432 21 G N 2.562 111.431 108.800 0.114 0.000 2.699 21 G HA2 0.134 4.090 3.960 -0.005 0.000 0.686 21 G HA3 0.134 4.090 3.960 -0.005 0.000 0.686 21 G C -0.488 174.482 174.900 0.117 0.000 1.301 21 G CA -0.315 44.893 45.100 0.180 0.000 0.816 21 G HN 1.758 nan 8.290 nan 0.000 0.595 22 S N 2.885 118.652 115.700 0.111 0.000 2.552 22 S HA 0.729 5.196 4.470 -0.005 0.000 0.314 22 S C -1.933 172.704 174.600 0.062 0.000 1.099 22 S CA -0.796 57.449 58.200 0.074 0.000 1.070 22 S CB 2.388 65.627 63.200 0.066 0.000 0.998 22 S HN 0.812 nan 8.310 nan 0.000 0.474 23 P HA 0.177 nan 4.420 nan 0.000 0.269 23 P C -2.787 174.542 177.300 0.047 0.000 1.217 23 P CA -1.247 61.875 63.100 0.037 0.000 0.783 23 P CB -0.775 30.939 31.700 0.024 0.000 0.898 24 P HA 0.131 nan 4.420 nan 0.000 0.271 24 P C -0.540 176.783 177.300 0.038 0.000 1.220 24 P CA 0.283 63.408 63.100 0.042 0.000 0.768 24 P CB 0.546 32.263 31.700 0.027 0.000 0.848 25 Q N 1.146 120.977 119.800 0.052 0.000 2.241 25 Q HA 0.392 4.728 4.340 -0.005 0.000 0.254 25 Q C -0.107 175.910 176.000 0.027 0.000 0.917 25 Q CA -0.396 55.433 55.803 0.044 0.000 0.919 25 Q CB 1.213 30.003 28.738 0.087 0.000 1.237 25 Q HN 0.355 nan 8.270 nan 0.000 0.434 26 T N 3.298 117.862 114.554 0.017 0.000 2.795 26 T HA 0.662 5.009 4.350 -0.005 0.000 0.282 26 T C -0.630 174.082 174.700 0.020 0.000 0.980 26 T CA -0.403 61.708 62.100 0.019 0.000 1.012 26 T CB 0.337 69.216 68.868 0.018 0.000 0.936 26 T HN 0.327 nan 8.240 nan 0.000 0.457 27 L N 2.882 124.125 121.223 0.033 0.000 2.540 27 L HA 0.486 4.823 4.340 -0.005 0.000 0.256 27 L C -0.442 176.467 176.870 0.065 0.000 1.001 27 L CA -1.095 53.767 54.840 0.035 0.000 0.843 27 L CB 2.041 44.118 42.059 0.031 0.000 1.436 27 L HN 0.476 nan 8.230 nan 0.000 0.410 28 N N 1.804 120.533 118.700 0.048 0.000 2.426 28 N HA 0.594 5.331 4.740 -0.005 0.000 0.275 28 N C -1.251 174.342 175.510 0.138 0.000 1.019 28 N CA -0.577 52.519 53.050 0.076 0.000 0.941 28 N CB 1.315 39.681 38.487 -0.203 0.000 1.123 28 N HN 0.272 nan 8.380 nan 0.000 0.486 29 I N 3.271 123.956 120.570 0.191 0.000 2.411 29 I HA 0.200 4.366 4.170 -0.005 0.000 0.284 29 I C -0.066 176.080 176.117 0.049 0.000 1.012 29 I CA -0.858 60.528 61.300 0.143 0.000 1.119 29 I CB 1.035 39.118 38.000 0.138 0.000 1.261 29 I HN 0.466 nan 8.210 nan 0.000 0.448 30 L N 7.505 128.609 121.223 -0.198 0.000 2.559 30 L HA 0.042 4.379 4.340 -0.005 0.000 0.282 30 L C -0.226 176.498 176.870 -0.244 0.000 1.232 30 L CA 0.734 55.284 54.840 -0.484 0.000 0.885 30 L CB 0.565 41.853 42.059 -1.286 0.000 1.131 30 L HN 0.352 nan 8.230 nan 0.000 0.498 31 V N 4.946 124.753 119.914 -0.177 0.000 2.350 31 V HA 0.328 4.444 4.120 -0.005 0.000 0.276 31 V C -0.650 175.365 176.094 -0.132 0.000 1.028 31 V CA -0.395 61.818 62.300 -0.144 0.000 0.860 31 V CB 1.273 33.027 31.823 -0.115 0.000 0.990 31 V HN 0.791 nan 8.190 nan 0.000 0.453 32 D N 2.980 123.309 120.400 -0.119 0.000 2.469 32 D HA 0.248 4.884 4.640 -0.005 0.000 0.251 32 D C 1.117 177.403 176.300 -0.024 0.000 1.173 32 D CA -0.143 53.828 54.000 -0.047 0.000 0.882 32 D CB 1.975 42.778 40.800 0.004 0.000 1.129 32 D HN 0.579 nan 8.370 nan 0.000 0.549 33 T N -0.175 114.367 114.554 -0.020 0.000 3.113 33 T HA 0.076 4.423 4.350 -0.005 0.000 0.263 33 T C 1.598 176.428 174.700 0.217 0.000 1.143 33 T CA 0.527 62.662 62.100 0.059 0.000 1.090 33 T CB 0.115 68.930 68.868 -0.089 0.000 0.922 33 T HN 0.309 nan 8.240 nan 0.000 0.521 34 G N 0.789 109.693 108.800 0.174 0.000 3.042 34 G HA2 0.423 4.379 3.960 -0.005 0.000 0.212 34 G HA3 0.423 4.379 3.960 -0.005 0.000 0.212 34 G C 0.414 175.450 174.900 0.227 0.000 1.166 34 G CA 0.186 45.423 45.100 0.229 0.000 0.767 34 G HN 0.805 nan 8.290 nan 0.000 0.546 35 S N -2.119 113.676 115.700 0.159 0.000 2.790 35 S HA 0.668 5.135 4.470 -0.005 0.000 0.292 35 S C -0.111 174.529 174.600 0.065 0.000 1.197 35 S CA -0.049 58.221 58.200 0.118 0.000 0.851 35 S CB 1.670 65.037 63.200 0.279 0.000 1.217 35 S HN -0.020 nan 8.310 nan 0.000 0.526 36 S N 0.048 115.790 115.700 0.070 0.000 2.998 36 S HA 0.377 4.844 4.470 -0.005 0.000 0.256 36 S C -0.806 173.881 174.600 0.146 0.000 0.970 36 S CA -0.452 57.791 58.200 0.071 0.000 1.238 36 S CB -0.273 62.932 63.200 0.009 0.000 1.170 36 S HN 0.664 nan 8.310 nan 0.000 0.663 37 N N 1.483 120.311 118.700 0.213 0.000 2.438 37 N HA 0.480 5.217 4.740 -0.005 0.000 0.282 37 N C -1.265 174.474 175.510 0.382 0.000 1.037 37 N CA -0.338 52.894 53.050 0.302 0.000 0.942 37 N CB 0.635 39.341 38.487 0.364 0.000 1.136 37 N HN 0.146 nan 8.380 nan 0.000 0.481 38 F N 2.653 122.704 119.950 0.168 0.000 2.404 38 F HA 0.688 5.211 4.527 -0.006 0.000 0.358 38 F C -0.448 175.392 175.800 0.068 0.000 1.120 38 F CA -1.375 56.682 58.000 0.095 0.000 1.144 38 F CB -0.088 38.965 39.000 0.088 0.000 1.133 38 F HN 0.485 nan 8.300 nan 0.000 0.495 39 A N 5.840 128.508 122.820 -0.255 0.000 2.486 39 A HA 0.763 5.079 4.320 -0.005 0.000 0.300 39 A C -1.600 175.719 177.584 -0.441 0.000 1.048 39 A CA -0.399 51.364 52.037 -0.457 0.000 0.696 39 A CB 1.472 20.088 19.000 -0.641 0.000 1.278 39 A HN 1.161 nan 8.150 nan 0.000 0.405 40 V N -0.142 119.540 119.914 -0.387 0.000 2.709 40 V HA 0.894 5.010 4.120 -0.005 0.000 0.308 40 V C 0.457 176.553 176.094 0.002 0.000 1.062 40 V CA -0.246 61.961 62.300 -0.156 0.000 0.901 40 V CB 1.173 32.858 31.823 -0.230 0.000 1.003 40 V HN 1.743 nan 8.190 nan 0.000 0.425 41 G N 2.409 111.297 108.800 0.147 0.000 2.225 41 G HA2 0.467 4.424 3.960 -0.005 0.000 0.245 41 G HA3 0.467 4.424 3.960 -0.005 0.000 0.245 41 G C 0.561 175.503 174.900 0.071 0.000 1.249 41 G CA 0.255 45.406 45.100 0.085 0.000 0.919 41 G HN 1.976 nan 8.290 nan 0.000 0.486 42 A N 1.574 124.399 122.820 0.010 0.000 2.610 42 A HA 0.796 5.112 4.320 -0.005 0.000 0.291 42 A C 0.621 178.080 177.584 -0.208 0.000 1.116 42 A CA 0.723 52.773 52.037 0.021 0.000 0.963 42 A CB 0.125 19.144 19.000 0.031 0.000 1.220 42 A HN 2.088 nan 8.150 nan 0.000 0.530 43 A N -0.160 122.343 122.820 -0.528 0.000 2.594 43 A HA 0.673 4.990 4.320 -0.005 0.000 0.296 43 A C -3.325 173.758 177.584 -0.834 0.000 1.056 43 A CA -1.055 50.535 52.037 -0.744 0.000 0.693 43 A CB 0.206 19.023 19.000 -0.304 0.000 1.278 43 A HN 0.023 nan 8.150 nan 0.000 0.408 44 P HA 0.239 nan 4.420 nan 0.000 0.266 44 P C -0.742 176.432 177.300 -0.211 0.000 1.186 44 P CA 0.613 63.462 63.100 -0.419 0.000 0.767 44 P CB 0.186 31.763 31.700 -0.206 0.000 0.820 45 H N 2.538 121.450 119.070 -0.262 0.000 3.038 45 H HA 0.184 4.737 4.556 -0.005 0.000 0.362 45 H C -1.971 173.209 175.328 -0.247 0.000 1.167 45 H CA -1.768 54.129 56.048 -0.253 0.000 1.197 45 H CB 1.929 31.515 29.762 -0.292 0.000 1.840 45 H HN 0.167 nan 8.280 nan 0.000 0.540 46 P HA -0.159 nan 4.420 nan 0.000 0.218 46 P C 0.778 178.114 177.300 0.060 0.000 1.152 46 P CA 1.378 64.326 63.100 -0.252 0.000 0.857 46 P CB 0.049 31.389 31.700 -0.599 0.000 0.787 47 F N -1.766 118.275 119.950 0.152 0.000 2.641 47 F HA 0.269 4.793 4.527 -0.006 0.000 0.302 47 F C 1.034 176.557 175.800 -0.462 0.000 1.098 47 F CA -0.890 57.017 58.000 -0.155 0.000 1.318 47 F CB -0.728 38.194 39.000 -0.130 0.000 1.035 47 F HN -0.168 nan 8.300 nan 0.000 0.551 48 L N 0.612 121.677 121.223 -0.264 0.000 2.287 48 L HA 0.321 4.658 4.340 -0.005 0.000 0.287 48 L C 1.085 177.795 176.870 -0.267 0.000 1.022 48 L CA -0.525 54.074 54.840 -0.402 0.000 0.814 48 L CB 1.242 43.068 42.059 -0.389 0.000 1.217 48 L HN 0.084 nan 8.230 nan 0.000 0.420 49 H N 3.444 122.469 119.070 -0.075 0.000 2.548 49 H HA 0.135 4.688 4.556 -0.005 0.000 0.265 49 H C 0.371 175.672 175.328 -0.044 0.000 0.969 49 H CA 0.257 56.278 56.048 -0.046 0.000 1.155 49 H CB 0.317 30.043 29.762 -0.060 0.000 1.394 49 H HN 0.573 nan 8.280 nan 0.000 0.570 50 R N -0.845 119.673 120.500 0.031 0.000 2.756 50 R HA 0.365 4.702 4.340 -0.005 0.000 0.273 50 R C -1.854 174.472 176.300 0.042 0.000 1.030 50 R CA -0.947 55.133 56.100 -0.032 0.000 0.887 50 R CB 1.635 31.897 30.300 -0.063 0.000 1.274 50 R HN 0.029 nan 8.270 nan 0.000 0.461 51 Y N -2.716 117.555 120.300 -0.048 0.000 2.702 51 Y HA 0.464 5.011 4.550 -0.005 0.000 0.336 51 Y C -1.808 174.122 175.900 0.051 0.000 1.203 51 Y CA -1.586 56.493 58.100 -0.035 0.000 1.072 51 Y CB 0.557 38.970 38.460 -0.078 0.000 1.327 51 Y HN 0.582 nan 8.280 nan 0.000 0.456 52 Y N 3.437 123.815 120.300 0.129 0.000 2.537 52 Y HA 0.292 4.839 4.550 -0.006 0.000 0.339 52 Y C -0.461 175.503 175.900 0.107 0.000 1.066 52 Y CA -0.618 57.513 58.100 0.051 0.000 1.357 52 Y CB 0.720 39.186 38.460 0.011 0.000 1.175 52 Y HN 0.637 nan 8.280 nan 0.000 0.525 53 Q N 7.476 127.202 119.800 -0.124 0.000 2.466 53 Q HA 0.273 4.610 4.340 -0.005 0.000 0.242 53 Q C 0.930 176.644 176.000 -0.477 0.000 1.046 53 Q CA -0.515 55.159 55.803 -0.215 0.000 0.841 53 Q CB 1.242 29.897 28.738 -0.139 0.000 1.193 53 Q HN 0.809 nan 8.270 nan 0.000 0.508 54 R N 1.423 121.480 120.500 -0.737 0.000 2.083 54 R HA -0.213 4.124 4.340 -0.005 0.000 0.237 54 R C 2.218 178.194 176.300 -0.541 0.000 1.137 54 R CA 1.826 57.366 56.100 -0.934 0.000 0.951 54 R CB 0.030 29.672 30.300 -1.097 0.000 0.851 54 R HN 0.634 nan 8.270 nan 0.000 0.434 55 Q N 1.150 120.737 119.800 -0.356 0.000 2.234 55 Q HA -0.179 4.158 4.340 -0.005 0.000 0.206 55 Q C 1.587 177.510 176.000 -0.128 0.000 0.980 55 Q CA 1.575 57.257 55.803 -0.202 0.000 0.869 55 Q CB -0.353 28.303 28.738 -0.135 0.000 0.912 55 Q HN 0.446 nan 8.270 nan 0.000 0.436 56 L N 0.992 122.140 121.223 -0.126 0.000 2.612 56 L HA 0.223 4.559 4.340 -0.005 0.000 0.230 56 L C 0.859 177.718 176.870 -0.017 0.000 1.140 56 L CA -0.102 54.702 54.840 -0.061 0.000 0.896 56 L CB 0.190 42.215 42.059 -0.056 0.000 1.065 56 L HN -0.005 nan 8.230 nan 0.000 0.447 57 S N -0.568 115.125 115.700 -0.013 0.000 2.530 57 S HA 0.201 4.668 4.470 -0.005 0.000 0.322 57 S C 1.165 175.827 174.600 0.103 0.000 1.085 57 S CA -0.402 57.845 58.200 0.078 0.000 1.096 57 S CB 1.352 64.660 63.200 0.180 0.000 0.988 57 S HN 0.306 nan 8.310 nan 0.000 0.466 58 S N 3.210 118.963 115.700 0.089 0.000 2.423 58 S HA -0.112 4.354 4.470 -0.005 0.000 0.231 58 S C 1.502 176.168 174.600 0.111 0.000 1.014 58 S CA 1.439 59.690 58.200 0.085 0.000 0.965 58 S CB -0.904 62.331 63.200 0.058 0.000 0.785 58 S HN 0.845 nan 8.310 nan 0.000 0.495 59 T N -2.177 112.456 114.554 0.133 0.000 3.129 59 T HA 0.188 4.535 4.350 -0.005 0.000 0.251 59 T C 0.434 175.236 174.700 0.169 0.000 1.117 59 T CA -0.444 61.732 62.100 0.128 0.000 1.034 59 T CB -0.749 68.186 68.868 0.112 0.000 0.968 59 T HN 0.438 nan 8.240 nan 0.000 0.526 60 Y N 2.801 123.154 120.300 0.088 0.000 2.683 60 Y HA 0.281 4.828 4.550 -0.005 0.000 0.340 60 Y C 0.448 176.390 175.900 0.071 0.000 1.245 60 Y CA -0.467 57.692 58.100 0.099 0.000 1.485 60 Y CB 0.381 38.885 38.460 0.073 0.000 1.328 60 Y HN 0.053 nan 8.280 nan 0.000 0.603 61 R N 4.105 124.232 120.500 -0.621 0.000 2.518 61 R HA 0.128 4.465 4.340 -0.005 0.000 0.296 61 R C -1.774 174.074 176.300 -0.754 0.000 1.080 61 R CA -0.902 54.924 56.100 -0.456 0.000 0.922 61 R CB 0.950 31.128 30.300 -0.204 0.000 1.184 61 R HN 0.627 nan 8.270 nan 0.000 0.445 62 D N 3.183 123.273 120.400 -0.516 0.000 2.348 62 D HA 0.071 4.708 4.640 -0.005 0.000 0.253 62 D C 0.607 176.854 176.300 -0.087 0.000 1.161 62 D CA -0.008 53.864 54.000 -0.213 0.000 0.876 62 D CB 1.188 42.076 40.800 0.148 0.000 1.160 62 D HN 0.491 nan 8.370 nan 0.000 0.459 63 L N 3.963 125.158 121.223 -0.047 0.000 2.607 63 L HA 0.154 4.491 4.340 -0.005 0.000 0.228 63 L C 0.838 177.722 176.870 0.023 0.000 1.123 63 L CA -0.237 54.597 54.840 -0.010 0.000 0.890 63 L CB -0.051 42.008 42.059 0.000 0.000 1.103 63 L HN 0.378 nan 8.230 nan 0.000 0.468 64 R N -0.063 120.462 120.500 0.042 0.000 3.525 64 R HA -0.158 4.178 4.340 -0.005 0.000 0.276 64 R C -0.554 175.777 176.300 0.051 0.000 1.116 64 R CA 0.747 56.877 56.100 0.051 0.000 0.745 64 R CB -2.478 27.845 30.300 0.038 0.000 1.185 64 R HN 0.370 nan 8.270 nan 0.000 0.454 65 K N 0.174 120.612 120.400 0.062 0.000 2.371 65 K HA 0.548 4.865 4.320 -0.005 0.000 0.251 65 K C 0.630 177.282 176.600 0.086 0.000 0.934 65 K CA -0.152 56.173 56.287 0.065 0.000 0.798 65 K CB 2.614 35.149 32.500 0.059 0.000 1.204 65 K HN 0.158 nan 8.250 nan 0.000 0.427 66 G N 0.352 109.201 108.800 0.082 0.000 2.528 66 G HA2 0.550 4.507 3.960 -0.005 0.000 0.289 66 G HA3 0.550 4.507 3.960 -0.005 0.000 0.289 66 G C -1.075 173.895 174.900 0.117 0.000 1.192 66 G CA -0.406 44.756 45.100 0.104 0.000 0.921 66 G HN 0.327 nan 8.290 nan 0.000 0.512 67 V N -0.309 119.697 119.914 0.154 0.000 3.077 67 V HA 0.692 4.809 4.120 -0.005 0.000 0.299 67 V C -2.233 173.942 176.094 0.135 0.000 1.276 67 V CA -0.912 61.473 62.300 0.142 0.000 0.993 67 V CB 2.012 33.956 31.823 0.202 0.000 1.076 67 V HN 0.956 nan 8.190 nan 0.000 0.434 68 Y N 4.814 125.014 120.300 -0.167 0.000 2.421 68 Y HA 0.799 5.346 4.550 -0.006 0.000 0.339 68 Y C -1.449 174.117 175.900 -0.557 0.000 0.996 68 Y CA -0.669 57.234 58.100 -0.328 0.000 1.046 68 Y CB 2.222 40.563 38.460 -0.197 0.000 1.226 68 Y HN 0.513 nan 8.280 nan 0.000 0.445 69 V N 8.290 127.270 119.914 -1.557 0.000 2.483 69 V HA 0.536 4.652 4.120 -0.005 0.000 0.297 69 V C -2.610 172.529 176.094 -1.592 0.000 1.027 69 V CA -1.729 59.643 62.300 -1.546 0.000 0.855 69 V CB 1.758 32.608 31.823 -1.621 0.000 0.995 69 V HN 0.671 nan 8.190 nan 0.000 0.424 70 P HA 0.585 nan 4.420 nan 0.000 0.298 70 P C -1.730 175.197 177.300 -0.623 0.000 1.314 70 P CA -0.547 62.113 63.100 -0.733 0.000 0.854 70 P CB 1.173 32.633 31.700 -0.401 0.000 1.019 71 Y N -0.575 119.614 120.300 -0.184 0.000 2.598 71 Y HA 0.289 4.836 4.550 -0.005 0.000 0.340 71 Y C 2.227 178.122 175.900 -0.009 0.000 1.038 71 Y CA -0.415 57.653 58.100 -0.054 0.000 1.100 71 Y CB 0.648 39.132 38.460 0.040 0.000 1.281 71 Y HN 0.205 nan 8.280 nan 0.000 0.488 72 T N -0.177 114.482 114.554 0.176 0.000 2.653 72 T HA -0.291 4.056 4.350 -0.005 0.000 0.267 72 T C 0.697 175.467 174.700 0.117 0.000 1.037 72 T CA 1.915 64.077 62.100 0.104 0.000 1.159 72 T CB -0.227 68.689 68.868 0.079 0.000 0.859 72 T HN 0.425 nan 8.240 nan 0.000 0.449 73 Q N 0.357 120.256 119.800 0.165 0.000 2.907 73 Q HA 0.508 4.844 4.340 -0.005 0.000 0.262 73 Q C -0.250 175.875 176.000 0.208 0.000 0.997 73 Q CA 0.212 56.104 55.803 0.149 0.000 0.797 73 Q CB 0.636 29.444 28.738 0.116 0.000 1.228 73 Q HN 0.552 nan 8.270 nan 0.000 0.466 74 G N 1.716 110.645 108.800 0.215 0.000 2.406 74 G HA2 0.142 4.099 3.960 -0.005 0.000 0.680 74 G HA3 0.142 4.099 3.960 -0.005 0.000 0.680 74 G C -1.739 173.304 174.900 0.238 0.000 1.338 74 G CA -0.590 44.671 45.100 0.269 0.000 0.941 74 G HN 0.415 nan 8.290 nan 0.000 0.633 75 K N -0.638 119.837 120.400 0.124 0.000 2.575 75 K HA 0.735 5.052 4.320 -0.005 0.000 0.279 75 K C -0.861 175.665 176.600 -0.123 0.000 0.969 75 K CA -1.090 55.109 56.287 -0.146 0.000 0.868 75 K CB 2.400 34.784 32.500 -0.193 0.000 1.457 75 K HN 1.406 nan 8.250 nan 0.000 0.426 76 W N 0.595 121.714 121.300 -0.301 0.000 3.062 76 W HA 0.520 5.177 4.660 -0.005 0.000 0.336 76 W C -1.293 175.179 176.519 -0.079 0.000 1.224 76 W CA -0.783 56.441 57.345 -0.201 0.000 1.159 76 W CB 0.981 30.213 29.460 -0.380 0.000 1.454 76 W HN 0.827 nan 8.180 nan 0.000 0.569 77 E N 1.141 121.609 120.200 0.448 0.000 2.299 77 E HA 0.866 5.213 4.350 -0.005 0.000 0.265 77 E C -0.368 176.516 176.600 0.474 0.000 0.911 77 E CA -0.873 55.790 56.400 0.438 0.000 0.789 77 E CB 2.752 32.628 29.700 0.293 0.000 1.246 77 E HN 0.778 nan 8.360 nan 0.000 0.427 78 G N 0.833 109.878 108.800 0.408 0.000 2.500 78 G HA2 0.317 4.274 3.960 -0.005 0.000 0.299 78 G HA3 0.317 4.274 3.960 -0.005 0.000 0.299 78 G C -1.566 173.465 174.900 0.218 0.000 1.242 78 G CA -0.815 44.442 45.100 0.261 0.000 0.859 78 G HN 0.500 nan 8.290 nan 0.000 0.481 79 E N -0.212 120.089 120.200 0.169 0.000 2.210 79 E HA 0.535 4.882 4.350 -0.005 0.000 0.266 79 E C -0.582 176.119 176.600 0.167 0.000 0.883 79 E CA -0.506 55.986 56.400 0.153 0.000 0.761 79 E CB 2.535 32.315 29.700 0.134 0.000 1.156 79 E HN 0.336 nan 8.360 nan 0.000 0.412 80 L N 1.892 123.205 121.223 0.150 0.000 2.418 80 L HA 0.690 5.026 4.340 -0.005 0.000 0.265 80 L C 0.666 177.599 176.870 0.106 0.000 1.143 80 L CA -0.072 54.848 54.840 0.133 0.000 0.809 80 L CB 0.967 43.093 42.059 0.111 0.000 1.124 80 L HN 0.656 nan 8.230 nan 0.000 0.456 81 G N -0.226 108.619 108.800 0.074 0.000 2.576 81 G HA2 0.548 4.504 3.960 -0.005 0.000 0.290 81 G HA3 0.548 4.504 3.960 -0.005 0.000 0.290 81 G C -1.233 173.641 174.900 -0.042 0.000 1.442 81 G CA -0.328 44.731 45.100 -0.069 0.000 0.792 81 G HN 0.558 nan 8.290 nan 0.000 0.491 82 T N -1.587 112.880 114.554 -0.145 0.000 2.918 82 T HA 0.781 5.128 4.350 -0.005 0.000 0.286 82 T C -1.068 173.626 174.700 -0.010 0.000 1.026 82 T CA -0.613 61.468 62.100 -0.032 0.000 1.031 82 T CB 2.692 71.547 68.868 -0.022 0.000 1.046 82 T HN 0.609 nan 8.240 nan 0.000 0.479 83 D N -0.103 120.358 120.400 0.101 0.000 2.692 83 D HA 0.380 5.017 4.640 -0.005 0.000 0.290 83 D C -1.169 175.213 176.300 0.135 0.000 1.281 83 D CA -0.691 53.403 54.000 0.157 0.000 0.804 83 D CB 1.650 42.619 40.800 0.282 0.000 1.331 83 D HN 0.647 nan 8.370 nan 0.000 0.432 84 L N 0.872 122.171 121.223 0.127 0.000 2.312 84 L HA 0.640 4.977 4.340 -0.005 0.000 0.281 84 L C -0.340 176.601 176.870 0.117 0.000 1.070 84 L CA -0.862 54.041 54.840 0.106 0.000 0.805 84 L CB 1.547 43.654 42.059 0.080 0.000 1.174 84 L HN 0.106 nan 8.230 nan 0.000 0.434 85 V N 1.853 121.848 119.914 0.133 0.000 2.709 85 V HA 0.491 4.608 4.120 -0.005 0.000 0.308 85 V C -0.306 175.854 176.094 0.109 0.000 1.062 85 V CA -0.397 61.991 62.300 0.146 0.000 0.901 85 V CB 2.146 34.123 31.823 0.257 0.000 1.003 85 V HN 0.840 nan 8.190 nan 0.000 0.425 86 S N 4.017 119.755 115.700 0.063 0.000 2.634 86 S HA 0.743 5.210 4.470 -0.005 0.000 0.296 86 S C -0.684 173.921 174.600 0.009 0.000 1.104 86 S CA -0.610 57.615 58.200 0.041 0.000 0.920 86 S CB 1.864 65.076 63.200 0.020 0.000 1.111 86 S HN 0.561 nan 8.310 nan 0.000 0.493 87 I N 2.552 123.126 120.570 0.007 0.000 2.464 87 I HA 0.279 4.446 4.170 -0.005 0.000 0.277 87 I C -2.054 174.046 176.117 -0.029 0.000 1.040 87 I CA -2.192 59.101 61.300 -0.011 0.000 1.153 87 I CB 1.566 39.571 38.000 0.008 0.000 1.274 87 I HN 0.367 nan 8.210 nan 0.000 0.469 88 P HA -0.175 nan 4.420 nan 0.000 0.217 88 P C 0.552 177.642 177.300 -0.350 0.000 1.148 88 P CA 1.597 64.561 63.100 -0.227 0.000 0.828 88 P CB 0.024 31.535 31.700 -0.315 0.000 0.783 89 H N -1.149 117.940 119.070 0.031 0.000 2.476 89 H HA 0.547 5.100 4.556 -0.006 0.000 0.256 89 H C 0.984 176.334 175.328 0.036 0.000 1.321 89 H CA -0.018 56.049 56.048 0.032 0.000 1.056 89 H CB 0.168 29.949 29.762 0.032 0.000 1.643 89 H HN 0.098 nan 8.280 nan 0.000 0.541 90 G N 0.875 109.733 108.800 0.097 0.000 3.085 90 G HA2 0.342 4.299 3.960 -0.005 0.000 0.264 90 G HA3 0.342 4.299 3.960 -0.005 0.000 0.264 90 G C -2.646 172.296 174.900 0.071 0.000 1.206 90 G CA -1.088 44.065 45.100 0.089 0.000 0.809 90 G HN -0.024 nan 8.290 nan 0.000 0.592 91 P HA 0.199 nan 4.420 nan 0.000 0.274 91 P C -0.835 176.486 177.300 0.035 0.000 1.231 91 P CA -0.374 62.757 63.100 0.052 0.000 0.790 91 P CB 0.947 32.673 31.700 0.045 0.000 0.951 92 N N 1.611 120.330 118.700 0.031 0.000 2.968 92 N HA 0.274 5.011 4.740 -0.005 0.000 0.271 92 N C -0.523 174.996 175.510 0.016 0.000 1.174 92 N CA -0.308 52.755 53.050 0.021 0.000 1.096 92 N CB -0.796 37.704 38.487 0.022 0.000 1.403 92 N HN 0.242 nan 8.380 nan 0.000 0.522 93 V N -1.176 118.745 119.914 0.011 0.000 3.182 93 V HA 0.750 4.866 4.120 -0.005 0.000 0.308 93 V C -0.354 175.743 176.094 0.006 0.000 1.240 93 V CA -0.846 61.455 62.300 0.002 0.000 1.063 93 V CB 1.756 33.569 31.823 -0.018 0.000 1.076 93 V HN 0.199 nan 8.190 nan 0.000 0.446 94 T N 1.563 116.115 114.554 -0.002 0.000 2.881 94 T HA 0.746 5.093 4.350 -0.005 0.000 0.290 94 T C -0.659 174.035 174.700 -0.011 0.000 1.000 94 T CA -0.217 61.889 62.100 0.010 0.000 0.978 94 T CB 1.404 70.281 68.868 0.015 0.000 0.997 94 T HN 1.747 nan 8.240 nan 0.000 0.443 95 V N 1.601 121.517 119.914 0.003 0.000 2.876 95 V HA 0.782 4.899 4.120 -0.005 0.000 0.312 95 V C -0.623 175.476 176.094 0.008 0.000 1.085 95 V CA -1.461 60.814 62.300 -0.042 0.000 0.945 95 V CB 2.044 33.767 31.823 -0.168 0.000 1.017 95 V HN 0.859 nan 8.190 nan 0.000 0.428 96 R N 3.116 123.608 120.500 -0.014 0.000 2.202 96 R HA 0.791 5.128 4.340 -0.005 0.000 0.334 96 R C -0.276 176.036 176.300 0.020 0.000 1.036 96 R CA 0.465 56.577 56.100 0.021 0.000 0.878 96 R CB 0.847 31.151 30.300 0.007 0.000 1.067 96 R HN 1.281 nan 8.270 nan 0.000 0.457 97 A N 4.405 127.287 122.820 0.103 0.000 2.401 97 A HA 0.412 4.729 4.320 -0.005 0.000 0.310 97 A C -0.967 176.740 177.584 0.205 0.000 1.075 97 A CA -1.086 51.049 52.037 0.162 0.000 0.746 97 A CB 1.184 20.398 19.000 0.357 0.000 1.277 97 A HN 0.813 nan 8.150 nan 0.000 0.425 98 N N 0.836 119.652 118.700 0.193 0.000 2.407 98 N HA 0.250 4.987 4.740 -0.005 0.000 0.250 98 N C -0.728 174.935 175.510 0.255 0.000 1.236 98 N CA 0.817 53.979 53.050 0.187 0.000 0.879 98 N CB 0.445 39.028 38.487 0.161 0.000 1.088 98 N HN 0.532 nan 8.380 nan 0.000 0.450 99 I N 0.657 121.317 120.570 0.150 0.000 2.534 99 I HA 0.273 4.439 4.170 -0.005 0.000 0.286 99 I C -0.379 175.768 176.117 0.051 0.000 1.094 99 I CA -0.991 60.329 61.300 0.033 0.000 1.055 99 I CB 1.806 39.798 38.000 -0.013 0.000 1.225 99 I HN 0.345 nan 8.210 nan 0.000 0.435 100 A N 4.878 127.687 122.820 -0.018 0.000 2.309 100 A HA 0.744 5.060 4.320 -0.005 0.000 0.290 100 A C 0.383 177.915 177.584 -0.086 0.000 1.206 100 A CA -0.349 51.696 52.037 0.013 0.000 0.850 100 A CB 0.525 19.568 19.000 0.072 0.000 1.118 100 A HN 0.841 nan 8.150 nan 0.000 0.523 101 A N 4.068 126.919 122.820 0.053 0.000 2.343 101 A HA 0.532 4.849 4.320 -0.005 0.000 0.305 101 A C 0.111 177.688 177.584 -0.011 0.000 1.308 101 A CA -0.330 51.748 52.037 0.068 0.000 0.949 101 A CB -0.354 18.726 19.000 0.133 0.000 1.148 101 A HN 0.775 nan 8.150 nan 0.000 0.545 102 I N 3.468 123.975 120.570 -0.105 0.000 2.517 102 I HA 0.054 4.221 4.170 -0.005 0.000 0.285 102 I C 1.592 177.740 176.117 0.051 0.000 1.106 102 I CA 0.336 61.582 61.300 -0.091 0.000 1.402 102 I CB 1.226 39.116 38.000 -0.183 0.000 1.399 102 I HN 0.880 nan 8.210 nan 0.000 0.535 103 T N 1.367 115.985 114.554 0.107 0.000 3.018 103 T HA 0.263 4.609 4.350 -0.005 0.000 0.246 103 T C 0.424 175.195 174.700 0.118 0.000 1.026 103 T CA -0.040 62.108 62.100 0.080 0.000 1.081 103 T CB 0.339 69.242 68.868 0.059 0.000 0.970 103 T HN 0.474 nan 8.240 nan 0.000 0.475 104 E N 0.782 121.092 120.200 0.184 0.000 2.356 104 E HA 0.677 5.024 4.350 -0.005 0.000 0.275 104 E C -1.193 175.569 176.600 0.270 0.000 0.904 104 E CA -0.607 55.913 56.400 0.200 0.000 0.757 104 E CB 2.473 32.257 29.700 0.141 0.000 1.232 104 E HN 0.398 nan 8.360 nan 0.000 0.442 105 S N 0.781 116.651 115.700 0.283 0.000 2.596 105 S HA 0.761 5.228 4.470 -0.005 0.000 0.270 105 S C -1.689 173.068 174.600 0.262 0.000 1.155 105 S CA -0.984 57.390 58.200 0.291 0.000 0.827 105 S CB 1.972 65.358 63.200 0.310 0.000 1.130 105 S HN 0.429 nan 8.310 nan 0.000 0.467 106 D N 0.036 120.577 120.400 0.236 0.000 2.616 106 D HA 0.393 5.029 4.640 -0.005 0.000 0.238 106 D C -0.933 175.499 176.300 0.219 0.000 1.354 106 D CA -0.379 53.744 54.000 0.206 0.000 0.970 106 D CB 0.773 41.668 40.800 0.159 0.000 1.369 106 D HN 0.746 nan 8.370 nan 0.000 0.585 107 K N 2.236 122.773 120.400 0.227 0.000 3.069 107 K HA -0.249 4.068 4.320 -0.005 0.000 0.267 107 K C -0.096 176.650 176.600 0.242 0.000 1.082 107 K CA 0.596 57.014 56.287 0.217 0.000 0.782 107 K CB -1.183 31.420 32.500 0.171 0.000 1.230 107 K HN 0.465 nan 8.250 nan 0.000 0.488 108 F N 0.317 120.288 119.950 0.034 0.000 2.389 108 F HA 0.243 4.767 4.527 -0.005 0.000 0.275 108 F C 0.599 176.300 175.800 -0.165 0.000 1.009 108 F CA 0.039 57.984 58.000 -0.092 0.000 1.187 108 F CB 0.261 39.133 39.000 -0.213 0.000 1.139 108 F HN -0.080 nan 8.300 nan 0.000 0.613 109 F N 2.569 122.396 119.950 -0.205 0.000 2.495 109 F HA 0.246 4.770 4.527 -0.005 0.000 0.365 109 F C 0.138 175.781 175.800 -0.260 0.000 1.090 109 F CA -0.134 57.538 58.000 -0.547 0.000 1.235 109 F CB -0.180 38.471 39.000 -0.581 0.000 1.119 109 F HN -0.196 nan 8.300 nan 0.000 0.562 110 I N 3.119 123.485 120.570 -0.341 0.000 2.359 110 I HA 0.141 4.307 4.170 -0.005 0.000 0.294 110 I C 0.141 175.979 176.117 -0.465 0.000 0.987 110 I CA -1.027 60.111 61.300 -0.271 0.000 1.225 110 I CB 1.195 39.056 38.000 -0.232 0.000 1.366 110 I HN 0.487 nan 8.210 nan 0.000 0.466 111 N N 5.336 123.520 118.700 -0.860 0.000 2.332 111 N HA -0.023 4.714 4.740 -0.005 0.000 0.274 111 N C 0.957 176.139 175.510 -0.545 0.000 1.351 111 N CA 1.233 53.535 53.050 -1.246 0.000 0.875 111 N CB 0.284 37.856 38.487 -1.524 0.000 1.140 111 N HN 0.862 nan 8.380 nan 0.000 0.489 112 G N 2.699 111.271 108.800 -0.380 0.000 2.341 112 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.292 112 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.292 112 G C 0.924 175.723 174.900 -0.168 0.000 1.021 112 G CA 0.883 45.879 45.100 -0.173 0.000 0.905 112 G HN 0.987 nan 8.290 nan 0.000 0.508 113 S N -0.888 114.645 115.700 -0.279 0.000 2.496 113 S HA 0.050 4.517 4.470 -0.005 0.000 0.224 113 S C 1.416 175.910 174.600 -0.176 0.000 0.996 113 S CA 1.090 59.160 58.200 -0.215 0.000 0.927 113 S CB -0.049 62.907 63.200 -0.406 0.000 0.774 113 S HN 1.400 nan 8.310 nan 0.000 0.524 114 N N 0.442 118.972 118.700 -0.284 0.000 2.948 114 N HA -0.112 4.625 4.740 -0.005 0.000 0.239 114 N C -0.431 174.794 175.510 -0.476 0.000 0.954 114 N CA 1.448 54.337 53.050 -0.270 0.000 0.941 114 N CB -1.790 36.627 38.487 -0.117 0.000 1.101 114 N HN 0.881 nan 8.380 nan 0.000 0.579 115 W N -0.304 120.745 121.300 -0.418 0.000 2.570 115 W HA 0.707 5.364 4.660 -0.005 0.000 0.337 115 W C 0.151 176.567 176.519 -0.171 0.000 1.067 115 W CA -0.589 56.525 57.345 -0.385 0.000 1.229 115 W CB 0.526 29.795 29.460 -0.318 0.000 1.355 115 W HN -0.054 nan 8.180 nan 0.000 0.555 116 E N 1.317 121.629 120.200 0.186 0.000 2.630 116 E HA 0.360 4.707 4.350 -0.005 0.000 0.218 116 E C 0.503 177.320 176.600 0.361 0.000 0.977 116 E CA 0.003 56.453 56.400 0.083 0.000 1.038 116 E CB 1.337 31.002 29.700 -0.058 0.000 1.051 116 E HN 0.654 nan 8.360 nan 0.000 0.487 117 G N 0.065 109.180 108.800 0.525 0.000 2.550 117 G HA2 0.590 4.547 3.960 -0.005 0.000 0.293 117 G HA3 0.590 4.547 3.960 -0.005 0.000 0.293 117 G C -1.825 173.234 174.900 0.265 0.000 1.402 117 G CA -0.709 44.597 45.100 0.343 0.000 0.784 117 G HN 0.058 nan 8.290 nan 0.000 0.482 118 I N -0.363 120.316 120.570 0.181 0.000 2.582 118 I HA 0.639 4.806 4.170 -0.005 0.000 0.292 118 I C -1.504 174.764 176.117 0.252 0.000 1.066 118 I CA -1.193 60.184 61.300 0.129 0.000 1.053 118 I CB 2.178 40.312 38.000 0.223 0.000 1.241 118 I HN 0.450 nan 8.210 nan 0.000 0.421 119 L N 8.042 129.341 121.223 0.126 0.000 2.371 119 L HA 0.622 4.959 4.340 -0.005 0.000 0.262 119 L C -0.022 176.860 176.870 0.019 0.000 1.054 119 L CA -0.167 54.709 54.840 0.060 0.000 0.924 119 L CB 0.645 42.584 42.059 -0.200 0.000 1.295 119 L HN 0.614 nan 8.230 nan 0.000 0.441 120 G N 4.391 113.270 108.800 0.132 0.000 2.360 120 G HA2 0.374 4.331 3.960 -0.005 0.000 0.279 120 G HA3 0.374 4.331 3.960 -0.005 0.000 0.279 120 G C 0.443 175.362 174.900 0.033 0.000 1.189 120 G CA -0.374 44.788 45.100 0.103 0.000 0.941 120 G HN 0.704 nan 8.290 nan 0.000 0.445 121 L N 2.023 123.217 121.223 -0.048 0.000 2.640 121 L HA 0.263 4.600 4.340 -0.005 0.000 0.230 121 L C 1.913 178.760 176.870 -0.040 0.000 1.123 121 L CA -0.130 54.629 54.840 -0.135 0.000 0.900 121 L CB -0.061 41.718 42.059 -0.468 0.000 1.146 121 L HN 0.591 nan 8.230 nan 0.000 0.484 122 A N -0.715 122.067 122.820 -0.063 0.000 2.296 122 A HA 0.370 4.686 4.320 -0.005 0.000 0.276 122 A C -0.555 176.780 177.584 -0.415 0.000 1.356 122 A CA -0.046 51.752 52.037 -0.397 0.000 0.825 122 A CB -0.005 18.823 19.000 -0.286 0.000 1.308 122 A HN 0.097 nan 8.150 nan 0.000 0.515 123 Y N -1.971 118.195 120.300 -0.223 0.000 2.392 123 Y HA 0.443 4.991 4.550 -0.004 0.000 0.323 123 Y C 1.676 177.544 175.900 -0.053 0.000 1.291 123 Y CA 0.133 58.176 58.100 -0.094 0.000 1.345 123 Y CB 0.798 39.208 38.460 -0.083 0.000 1.320 123 Y HN 0.662 nan 8.280 nan 0.000 0.518 124 A N 0.413 123.348 122.820 0.193 0.000 1.908 124 A HA -0.259 4.058 4.320 -0.005 0.000 0.218 124 A C 1.993 179.620 177.584 0.072 0.000 1.181 124 A CA 2.070 54.170 52.037 0.105 0.000 0.627 124 A CB -0.890 18.168 19.000 0.095 0.000 0.818 124 A HN 0.978 nan 8.150 nan 0.000 0.445 125 E N -0.172 120.078 120.200 0.084 0.000 2.197 125 E HA -0.239 4.108 4.350 -0.005 0.000 0.205 125 E C 1.544 178.174 176.600 0.050 0.000 1.029 125 E CA 1.823 58.263 56.400 0.067 0.000 0.828 125 E CB -0.316 29.437 29.700 0.089 0.000 0.737 125 E HN 0.861 nan 8.360 nan 0.000 0.464 126 I N -2.883 117.681 120.570 -0.010 0.000 3.928 126 I HA 0.370 4.536 4.170 -0.005 0.000 0.335 126 I C 0.539 176.607 176.117 -0.082 0.000 1.325 126 I CA -0.485 60.753 61.300 -0.103 0.000 1.107 126 I CB 0.302 38.072 38.000 -0.384 0.000 1.014 126 I HN -0.101 nan 8.210 nan 0.000 0.400 127 A N 2.384 125.189 122.820 -0.025 0.000 2.498 127 A HA 0.391 4.708 4.320 -0.005 0.000 0.239 127 A C 0.201 177.775 177.584 -0.016 0.000 1.068 127 A CA -0.001 52.034 52.037 -0.002 0.000 0.766 127 A CB 0.239 19.263 19.000 0.040 0.000 1.003 127 A HN 0.413 nan 8.150 nan 0.000 0.497 128 R N 2.858 123.341 120.500 -0.028 0.000 2.532 128 R HA 0.337 4.674 4.340 -0.005 0.000 0.295 128 R C -2.094 174.218 176.300 0.020 0.000 0.968 128 R CA -2.004 54.074 56.100 -0.037 0.000 0.916 128 R CB 1.183 31.402 30.300 -0.135 0.000 1.124 128 R HN 0.551 nan 8.270 nan 0.000 0.463 129 P HA -0.117 nan 4.420 nan 0.000 0.221 129 P C -0.338 176.970 177.300 0.013 0.000 1.150 129 P CA 1.266 64.377 63.100 0.018 0.000 0.800 129 P CB 0.394 32.114 31.700 0.033 0.000 0.787 130 D N -1.901 118.512 120.400 0.021 0.000 2.838 130 D HA 0.018 4.655 4.640 -0.005 0.000 0.334 130 D C 0.176 176.492 176.300 0.026 0.000 1.315 130 D CA -0.547 53.465 54.000 0.019 0.000 0.917 130 D CB -0.530 40.281 40.800 0.019 0.000 1.435 130 D HN -0.250 nan 8.370 nan 0.000 0.517 131 D N -0.805 119.610 120.400 0.025 0.000 2.378 131 D HA -0.103 4.534 4.640 -0.005 0.000 0.227 131 D C 1.173 177.493 176.300 0.034 0.000 1.012 131 D CA 1.079 55.097 54.000 0.031 0.000 0.905 131 D CB -0.349 40.466 40.800 0.026 0.000 0.895 131 D HN 0.283 nan 8.370 nan 0.000 0.532 132 S N -0.512 115.207 115.700 0.031 0.000 2.503 132 S HA 0.030 4.496 4.470 -0.005 0.000 0.217 132 S C 0.931 175.554 174.600 0.038 0.000 0.999 132 S CA -0.598 57.621 58.200 0.031 0.000 0.914 132 S CB -0.450 62.764 63.200 0.024 0.000 0.782 132 S HN 0.138 nan 8.310 nan 0.000 0.520 133 L N 3.598 124.850 121.223 0.048 0.000 2.623 133 L HA 0.292 4.629 4.340 -0.005 0.000 0.281 133 L C 0.366 177.278 176.870 0.070 0.000 1.150 133 L CA 0.154 55.032 54.840 0.064 0.000 0.965 133 L CB -0.647 41.459 42.059 0.079 0.000 1.303 133 L HN 0.312 nan 8.230 nan 0.000 0.467 134 E N 6.587 126.823 120.200 0.060 0.000 2.529 134 E HA 0.037 4.383 4.350 -0.005 0.000 0.259 134 E C -2.116 174.534 176.600 0.083 0.000 0.966 134 E CA -1.221 55.214 56.400 0.058 0.000 0.937 134 E CB 0.561 30.280 29.700 0.031 0.000 0.923 134 E HN 0.407 nan 8.360 nan 0.000 0.468 135 P HA 0.001 nan 4.420 nan 0.000 0.278 135 P C 0.196 177.563 177.300 0.111 0.000 1.266 135 P CA -0.319 62.861 63.100 0.134 0.000 0.807 135 P CB 0.509 32.282 31.700 0.122 0.000 1.094 136 F N 0.929 120.896 119.950 0.028 0.000 2.065 136 F HA -0.243 4.281 4.527 -0.005 0.000 0.298 136 F C 2.093 177.854 175.800 -0.065 0.000 1.112 136 F CA 1.678 59.636 58.000 -0.070 0.000 1.212 136 F CB -0.885 37.962 39.000 -0.255 0.000 0.975 136 F HN 0.166 nan 8.300 nan 0.000 0.476 137 F N 1.283 121.154 119.950 -0.131 0.000 2.234 137 F HA -0.136 4.387 4.527 -0.006 0.000 0.299 137 F C 1.961 177.648 175.800 -0.188 0.000 1.087 137 F CA 1.919 59.806 58.000 -0.188 0.000 1.340 137 F CB -0.585 38.379 39.000 -0.060 0.000 1.031 137 F HN 0.002 nan 8.300 nan 0.000 0.500 138 D N -0.877 119.536 120.400 0.022 0.000 2.144 138 D HA -0.158 4.479 4.640 -0.005 0.000 0.199 138 D C 2.377 178.575 176.300 -0.170 0.000 0.984 138 D CA 1.504 55.490 54.000 -0.023 0.000 0.834 138 D CB -0.376 40.454 40.800 0.050 0.000 0.955 138 D HN 0.150 nan 8.370 nan 0.000 0.465 139 S N 0.143 115.684 115.700 -0.266 0.000 2.368 139 S HA -0.092 4.375 4.470 -0.005 0.000 0.224 139 S C 1.760 176.121 174.600 -0.399 0.000 1.029 139 S CA 0.261 58.286 58.200 -0.292 0.000 0.988 139 S CB -0.291 62.728 63.200 -0.302 0.000 0.838 139 S HN 0.171 nan 8.310 nan 0.000 0.462 140 L N 2.124 122.958 121.223 -0.649 0.000 1.990 140 L HA -0.106 4.230 4.340 -0.005 0.000 0.213 140 L C 2.206 178.802 176.870 -0.457 0.000 1.072 140 L CA 1.766 56.214 54.840 -0.654 0.000 0.755 140 L CB -0.809 40.682 42.059 -0.946 0.000 0.889 140 L HN 0.144 nan 8.230 nan 0.000 0.432 141 V N -0.382 119.260 119.914 -0.453 0.000 2.332 141 V HA -0.319 3.797 4.120 -0.005 0.000 0.248 141 V C 2.604 178.590 176.094 -0.180 0.000 1.055 141 V CA 2.145 64.288 62.300 -0.261 0.000 1.038 141 V CB -0.775 30.963 31.823 -0.141 0.000 0.651 141 V HN 0.459 nan 8.190 nan 0.000 0.450 142 K N -0.317 119.981 120.400 -0.170 0.000 2.057 142 K HA -0.203 4.114 4.320 -0.005 0.000 0.207 142 K C 2.231 178.736 176.600 -0.158 0.000 1.049 142 K CA 1.667 57.875 56.287 -0.132 0.000 0.931 142 K CB -0.163 32.274 32.500 -0.106 0.000 0.714 142 K HN 0.534 nan 8.250 nan 0.000 0.440 143 Q N -0.186 119.503 119.800 -0.186 0.000 2.398 143 Q HA -0.022 4.315 4.340 -0.005 0.000 0.204 143 Q C 0.795 176.678 176.000 -0.194 0.000 0.932 143 Q CA 0.852 56.553 55.803 -0.170 0.000 0.916 143 Q CB 0.657 29.300 28.738 -0.158 0.000 1.024 143 Q HN 0.365 nan 8.270 nan 0.000 0.504 144 T N -4.404 110.015 114.554 -0.226 0.000 2.645 144 T HA 0.259 4.606 4.350 -0.005 0.000 0.273 144 T C -0.061 174.460 174.700 -0.298 0.000 0.960 144 T CA -0.721 61.241 62.100 -0.230 0.000 1.051 144 T CB 0.744 69.525 68.868 -0.146 0.000 1.366 144 T HN 0.046 nan 8.240 nan 0.000 0.536 145 H N -1.172 117.868 119.070 -0.050 0.000 2.520 145 H HA 0.507 5.059 4.556 -0.005 0.000 0.284 145 H C 0.059 175.372 175.328 -0.025 0.000 1.037 145 H CA -0.321 55.709 56.048 -0.030 0.000 1.168 145 H CB 0.343 30.096 29.762 -0.015 0.000 1.497 145 H HN 0.229 nan 8.280 nan 0.000 0.547 146 V N 3.889 123.819 119.914 0.027 0.000 2.493 146 V HA 0.015 4.132 4.120 -0.005 0.000 0.292 146 V C -1.836 174.280 176.094 0.036 0.000 1.016 146 V CA -1.311 60.996 62.300 0.011 0.000 1.097 146 V CB 0.392 32.168 31.823 -0.078 0.000 0.947 146 V HN 0.216 nan 8.190 nan 0.000 0.479 147 P HA 0.088 nan 4.420 nan 0.000 0.272 147 P C -0.082 177.337 177.300 0.197 0.000 1.223 147 P CA -0.400 62.773 63.100 0.122 0.000 0.784 147 P CB 0.359 32.128 31.700 0.114 0.000 0.923 148 N N 2.444 121.269 118.700 0.209 0.000 3.193 148 N HA 0.164 4.901 4.740 -0.005 0.000 0.312 148 N C -0.685 175.015 175.510 0.317 0.000 1.261 148 N CA 0.001 53.252 53.050 0.335 0.000 1.208 148 N CB -1.275 37.360 38.487 0.247 0.000 1.471 148 N HN 0.343 nan 8.380 nan 0.000 0.548 149 L N -1.732 119.703 121.223 0.353 0.000 2.671 149 L HA 0.802 5.138 4.340 -0.005 0.000 0.259 149 L C -1.423 175.599 176.870 0.254 0.000 1.021 149 L CA -1.280 53.658 54.840 0.163 0.000 0.871 149 L CB 1.443 43.531 42.059 0.048 0.000 1.472 149 L HN -0.009 nan 8.230 nan 0.000 0.410 150 F N -0.658 119.266 119.950 -0.043 0.000 2.668 150 F HA 0.932 5.455 4.527 -0.006 0.000 0.309 150 F C -0.918 174.856 175.800 -0.043 0.000 1.117 150 F CA -0.288 57.690 58.000 -0.037 0.000 0.951 150 F CB 1.539 40.434 39.000 -0.176 0.000 1.323 150 F HN 0.777 nan 8.300 nan 0.000 0.451 151 S N 1.592 117.326 115.700 0.057 0.000 2.595 151 S HA 0.879 5.346 4.470 -0.005 0.000 0.281 151 S C -1.657 172.986 174.600 0.071 0.000 1.117 151 S CA -0.896 57.221 58.200 -0.138 0.000 0.873 151 S CB 2.080 65.037 63.200 -0.405 0.000 1.108 151 S HN 0.895 nan 8.310 nan 0.000 0.477 152 L N 1.312 122.518 121.223 -0.028 0.000 2.410 152 L HA 0.586 4.923 4.340 -0.005 0.000 0.270 152 L C -0.693 176.228 176.870 0.085 0.000 0.983 152 L CA -0.367 54.516 54.840 0.072 0.000 0.822 152 L CB 2.155 44.273 42.059 0.099 0.000 1.285 152 L HN 0.832 nan 8.230 nan 0.000 0.409 153 Q N 4.931 124.817 119.800 0.142 0.000 2.347 153 Q HA 0.536 4.873 4.340 -0.005 0.000 0.265 153 Q C -1.935 174.039 176.000 -0.043 0.000 1.024 153 Q CA -0.563 55.323 55.803 0.139 0.000 0.731 153 Q CB 1.495 30.346 28.738 0.188 0.000 1.245 153 Q HN 0.623 nan 8.270 nan 0.000 0.472 154 L N 3.549 124.689 121.223 -0.138 0.000 2.296 154 L HA 0.574 4.911 4.340 -0.005 0.000 0.286 154 L C -0.711 176.098 176.870 -0.101 0.000 1.023 154 L CA -0.955 53.672 54.840 -0.355 0.000 0.812 154 L CB 1.536 43.173 42.059 -0.702 0.000 1.223 154 L HN 0.686 nan 8.230 nan 0.000 0.421 155 c N 2.639 121.255 118.600 0.027 0.000 2.303 155 c HA 0.623 5.190 4.570 -0.005 0.000 0.326 155 c C 1.258 175.454 174.090 0.176 0.000 1.285 155 c CA -0.790 55.591 56.329 0.087 0.000 1.675 155 c CB 0.586 43.135 42.510 0.066 0.000 2.289 155 c HN 0.985 nan 8.230 nan 0.000 0.512 156 G N 1.851 110.726 108.800 0.124 0.000 2.479 156 G HA2 0.559 4.516 3.960 -0.005 0.000 0.275 156 G HA3 0.559 4.516 3.960 -0.005 0.000 0.275 156 G C -0.094 174.856 174.900 0.084 0.000 1.421 156 G CA 0.458 45.629 45.100 0.120 0.000 1.059 156 G HN 1.156 nan 8.290 nan 0.000 0.535 170 V N 2.001 121.891 119.914 -0.039 0.000 3.156 170 V HA 1.141 5.257 4.120 -0.005 0.000 0.311 170 V C 0.475 176.566 176.094 -0.005 0.000 1.208 170 V CA -0.013 62.277 62.300 -0.017 0.000 1.063 170 V CB 1.168 32.956 31.823 -0.059 0.000 1.098 170 V HN 1.392 nan 8.190 nan 0.000 0.452 171 G N -2.021 106.841 108.800 0.103 0.000 2.619 171 G HA2 0.929 4.885 3.960 -0.005 0.000 0.305 171 G HA3 0.929 4.885 3.960 -0.005 0.000 0.305 171 G C -0.401 174.595 174.900 0.160 0.000 1.330 171 G CA 0.157 45.313 45.100 0.093 0.000 0.789 171 G HN 2.132 nan 8.290 nan 0.000 0.487 172 G N -1.611 107.228 108.800 0.065 0.000 2.333 172 G HA2 0.590 4.547 3.960 -0.005 0.000 0.288 172 G HA3 0.590 4.547 3.960 -0.005 0.000 0.288 172 G C -1.164 173.738 174.900 0.003 0.000 1.286 172 G CA 0.439 45.549 45.100 0.017 0.000 0.865 172 G HN 1.515 nan 8.290 nan 0.000 0.506 173 S N -0.482 115.223 115.700 0.008 0.000 2.548 173 S HA 0.738 5.205 4.470 -0.005 0.000 0.286 173 S C -0.517 174.122 174.600 0.064 0.000 1.098 173 S CA -0.538 57.684 58.200 0.037 0.000 0.930 173 S CB 1.862 65.093 63.200 0.051 0.000 1.070 173 S HN 0.887 nan 8.310 nan 0.000 0.480 174 M N 3.853 123.497 119.600 0.073 0.000 2.046 174 M HA 0.458 4.935 4.480 -0.005 0.000 0.309 174 M C -1.835 174.549 176.300 0.139 0.000 0.935 174 M CA -0.746 54.616 55.300 0.104 0.000 0.915 174 M CB 0.306 32.932 32.600 0.043 0.000 1.474 174 M HN 0.475 nan 8.290 nan 0.000 0.415 175 I N 6.290 126.973 120.570 0.188 0.000 2.301 175 I HA 0.235 4.402 4.170 -0.005 0.000 0.292 175 I C -0.209 176.048 176.117 0.233 0.000 1.046 175 I CA -0.456 60.956 61.300 0.187 0.000 1.282 175 I CB 0.085 38.201 38.000 0.194 0.000 1.409 175 I HN 0.665 nan 8.210 nan 0.000 0.484 176 I N 5.211 125.914 120.570 0.223 0.000 2.371 176 I HA 0.419 4.586 4.170 -0.005 0.000 0.290 176 I C 1.216 177.484 176.117 0.251 0.000 1.028 176 I CA 0.529 62.008 61.300 0.298 0.000 1.345 176 I CB 0.999 39.150 38.000 0.251 0.000 1.407 176 I HN 0.854 nan 8.210 nan 0.000 0.501 177 G N 3.401 112.388 108.800 0.313 0.000 2.157 177 G HA2 0.029 3.986 3.960 -0.005 0.000 0.239 177 G HA3 0.029 3.986 3.960 -0.005 0.000 0.239 177 G C 0.312 175.315 174.900 0.170 0.000 0.982 177 G CA -0.124 45.110 45.100 0.224 0.000 0.650 177 G HN 1.318 nan 8.290 nan 0.000 0.527 178 G N -1.210 107.688 108.800 0.162 0.000 2.356 178 G HA2 0.547 4.504 3.960 -0.005 0.000 0.281 178 G HA3 0.547 4.504 3.960 -0.005 0.000 0.281 178 G C -1.643 173.319 174.900 0.104 0.000 1.246 178 G CA -0.237 44.933 45.100 0.116 0.000 0.889 178 G HN 0.864 nan 8.290 nan 0.000 0.486 179 I N 1.322 121.947 120.570 0.091 0.000 2.478 179 I HA 0.318 4.484 4.170 -0.005 0.000 0.287 179 I C -1.439 174.689 176.117 0.018 0.000 1.042 179 I CA -0.609 60.742 61.300 0.086 0.000 1.067 179 I CB 2.174 40.158 38.000 -0.026 0.000 1.233 179 I HN 0.374 nan 8.210 nan 0.000 0.431 180 D N 5.618 126.062 120.400 0.073 0.000 2.317 180 D HA 0.191 4.828 4.640 -0.005 0.000 0.234 180 D C 0.866 177.097 176.300 -0.115 0.000 1.112 180 D CA -0.176 53.818 54.000 -0.010 0.000 0.840 180 D CB 0.962 41.761 40.800 -0.002 0.000 1.078 180 D HN 0.553 nan 8.370 nan 0.000 0.486 181 H N 1.630 120.683 119.070 -0.030 0.000 2.547 181 H HA -0.067 4.486 4.556 -0.005 0.000 0.272 181 H C 1.810 176.906 175.328 -0.386 0.000 0.989 181 H CA 0.748 56.660 56.048 -0.226 0.000 1.214 181 H CB 0.470 30.127 29.762 -0.175 0.000 1.389 181 H HN 0.375 nan 8.280 nan 0.000 0.577 182 S N 0.798 116.411 115.700 -0.145 0.000 2.522 182 S HA -0.000 4.466 4.470 -0.005 0.000 0.227 182 S C 1.904 176.376 174.600 -0.213 0.000 0.986 182 S CA 0.067 58.167 58.200 -0.166 0.000 0.929 182 S CB -0.437 62.707 63.200 -0.092 0.000 0.769 182 S HN 0.266 nan 8.310 nan 0.000 0.529 183 L N 0.318 121.362 121.223 -0.298 0.000 2.492 183 L HA 0.262 4.599 4.340 -0.005 0.000 0.223 183 L C 0.616 177.301 176.870 -0.308 0.000 1.132 183 L CA 0.029 54.645 54.840 -0.372 0.000 0.850 183 L CB -0.468 41.204 42.059 -0.645 0.000 0.966 183 L HN 0.610 nan 8.230 nan 0.000 0.454 184 Y N -2.176 117.910 120.300 -0.358 0.000 2.615 184 Y HA 0.685 5.232 4.550 -0.005 0.000 0.341 184 Y C -0.369 175.474 175.900 -0.094 0.000 1.089 184 Y CA -1.498 56.491 58.100 -0.186 0.000 1.049 184 Y CB 1.079 39.486 38.460 -0.088 0.000 1.296 184 Y HN -0.111 nan 8.280 nan 0.000 0.470 185 T N -0.555 114.024 114.554 0.043 0.000 2.908 185 T HA 0.795 5.141 4.350 -0.005 0.000 0.290 185 T C 0.333 175.113 174.700 0.132 0.000 1.034 185 T CA -0.199 61.878 62.100 -0.039 0.000 1.010 185 T CB 1.064 69.880 68.868 -0.087 0.000 1.068 185 T HN 2.311 nan 8.240 nan 0.000 0.481 186 G N 1.789 110.639 108.800 0.083 0.000 2.642 186 G HA2 -0.023 3.934 3.960 -0.005 0.000 0.231 186 G HA3 -0.023 3.934 3.960 -0.005 0.000 0.231 186 G C -0.267 174.760 174.900 0.211 0.000 1.338 186 G CA -0.347 44.831 45.100 0.130 0.000 0.883 186 G HN 1.530 nan 8.290 nan 0.000 0.570 187 S N -0.506 115.288 115.700 0.156 0.000 2.617 187 S HA 0.675 5.142 4.470 -0.005 0.000 0.283 187 S C 0.362 174.912 174.600 -0.084 0.000 1.189 187 S CA -0.717 57.497 58.200 0.023 0.000 1.036 187 S CB 1.750 64.846 63.200 -0.174 0.000 1.014 187 S HN 0.700 nan 8.310 nan 0.000 0.522 188 L N 1.991 123.065 121.223 -0.250 0.000 2.360 188 L HA 0.266 4.603 4.340 -0.005 0.000 0.276 188 L C -0.933 175.520 176.870 -0.695 0.000 1.121 188 L CA -0.069 54.478 54.840 -0.488 0.000 0.845 188 L CB 0.212 41.933 42.059 -0.562 0.000 1.143 188 L HN 0.663 nan 8.230 nan 0.000 0.452 189 W N 3.015 123.899 121.300 -0.693 0.000 2.520 189 W HA 0.447 5.104 4.660 -0.006 0.000 0.323 189 W C -0.593 175.298 176.519 -1.047 0.000 1.062 189 W CA -0.204 56.587 57.345 -0.923 0.000 1.215 189 W CB 1.124 29.739 29.460 -1.407 0.000 1.340 189 W HN 0.204 nan 8.180 nan 0.000 0.516 190 Y N 1.343 121.456 120.300 -0.312 0.000 2.429 190 Y HA 0.545 5.091 4.550 -0.006 0.000 0.342 190 Y C 0.399 176.465 175.900 0.276 0.000 1.004 190 Y CA -0.822 57.254 58.100 -0.040 0.000 1.075 190 Y CB 2.367 40.789 38.460 -0.063 0.000 1.214 190 Y HN 0.118 nan 8.280 nan 0.000 0.455 191 T N 4.953 119.815 114.554 0.512 0.000 2.841 191 T HA 0.479 4.826 4.350 -0.005 0.000 0.283 191 T C -2.874 171.997 174.700 0.285 0.000 1.000 191 T CA -2.377 59.987 62.100 0.440 0.000 0.977 191 T CB 1.190 70.294 68.868 0.393 0.000 0.979 191 T HN 0.220 nan 8.240 nan 0.000 0.446 192 P HA 0.264 nan 4.420 nan 0.000 0.271 192 P C -0.480 176.929 177.300 0.181 0.000 1.216 192 P CA -0.212 62.989 63.100 0.169 0.000 0.776 192 P CB 0.257 32.038 31.700 0.134 0.000 0.881 193 I N 3.586 124.267 120.570 0.185 0.000 2.421 193 I HA 0.097 4.264 4.170 -0.005 0.000 0.291 193 I C 2.023 178.242 176.117 0.170 0.000 1.089 193 I CA 0.081 61.516 61.300 0.224 0.000 1.354 193 I CB 0.269 38.438 38.000 0.282 0.000 1.413 193 I HN 0.432 nan 8.210 nan 0.000 0.513 194 R N 5.857 126.470 120.500 0.188 0.000 2.127 194 R HA -0.017 4.320 4.340 -0.005 0.000 0.238 194 R C 0.673 177.038 176.300 0.108 0.000 1.134 194 R CA 1.298 57.488 56.100 0.150 0.000 0.975 194 R CB 0.250 30.660 30.300 0.182 0.000 0.865 194 R HN 0.656 nan 8.270 nan 0.000 0.447 195 R N -0.369 120.219 120.500 0.145 0.000 2.644 195 R HA 0.053 4.390 4.340 -0.005 0.000 0.257 195 R C -1.699 174.662 176.300 0.102 0.000 1.082 195 R CA -0.490 55.635 56.100 0.040 0.000 0.927 195 R CB 1.226 31.474 30.300 -0.087 0.000 1.258 195 R HN 0.074 nan 8.270 nan 0.000 0.459 196 E N 4.623 124.721 120.200 -0.170 0.000 1.892 196 E HA 0.082 4.429 4.350 -0.005 0.000 0.271 196 E C -0.229 176.250 176.600 -0.202 0.000 1.146 196 E CA 0.030 56.072 56.400 -0.597 0.000 1.096 196 E CB 0.262 29.392 29.700 -0.949 0.000 1.155 196 E HN 0.432 nan 8.360 nan 0.000 0.458 197 W N 1.381 122.566 121.300 -0.192 0.000 4.487 197 W HA 0.160 4.819 4.660 -0.002 0.000 0.172 197 W C -0.306 176.104 176.519 -0.183 0.000 3.466 197 W CA -0.404 56.859 57.345 -0.136 0.000 1.158 197 W CB -0.662 28.708 29.460 -0.150 0.000 2.109 197 W HN -0.005 nan 8.180 nan 0.000 0.357 198 Y N 1.176 121.211 120.300 -0.442 0.000 2.335 198 Y HA 0.141 4.687 4.550 -0.006 0.000 0.348 198 Y C 0.112 175.967 175.900 -0.076 0.000 1.280 198 Y CA 0.130 58.019 58.100 -0.352 0.000 1.504 198 Y CB -0.078 38.047 38.460 -0.558 0.000 1.366 198 Y HN -0.122 nan 8.280 nan 0.000 0.621 199 Y N 1.036 121.532 120.300 0.327 0.000 2.530 199 Y HA 0.065 4.612 4.550 -0.005 0.000 0.340 199 Y C 0.534 176.602 175.900 0.279 0.000 1.247 199 Y CA -0.295 58.023 58.100 0.364 0.000 1.727 199 Y CB -0.575 38.125 38.460 0.400 0.000 1.613 199 Y HN 0.433 nan 8.280 nan 0.000 0.464 200 E N 2.843 123.269 120.200 0.376 0.000 2.259 200 E HA 0.466 4.813 4.350 -0.005 0.000 0.281 200 E C -0.769 175.996 176.600 0.275 0.000 1.027 200 E CA -0.524 56.065 56.400 0.314 0.000 0.838 200 E CB 0.843 30.832 29.700 0.481 0.000 1.066 200 E HN 0.433 nan 8.360 nan 0.000 0.401 201 V N 1.716 121.753 119.914 0.205 0.000 3.141 201 V HA 0.630 4.747 4.120 -0.005 0.000 0.312 201 V C -0.524 175.641 176.094 0.118 0.000 1.157 201 V CA -0.972 61.425 62.300 0.161 0.000 1.041 201 V CB 1.781 33.687 31.823 0.138 0.000 1.071 201 V HN 0.566 nan 8.190 nan 0.000 0.441 202 I N 2.243 122.864 120.570 0.084 0.000 2.389 202 I HA 0.492 4.659 4.170 -0.005 0.000 0.288 202 I C -0.652 175.473 176.117 0.013 0.000 0.999 202 I CA -0.465 60.876 61.300 0.069 0.000 1.129 202 I CB 1.821 39.869 38.000 0.080 0.000 1.288 202 I HN 0.490 nan 8.210 nan 0.000 0.444 203 I N 6.542 127.129 120.570 0.028 0.000 2.353 203 I HA 0.175 4.342 4.170 -0.005 0.000 0.293 203 I C 1.003 177.146 176.117 0.042 0.000 0.992 203 I CA -0.286 60.994 61.300 -0.034 0.000 1.268 203 I CB 1.930 39.891 38.000 -0.065 0.000 1.387 203 I HN 0.511 nan 8.210 nan 0.000 0.478 204 V N 2.725 122.624 119.914 -0.025 0.000 3.612 204 V HA 0.445 4.562 4.120 -0.005 0.000 0.268 204 V C 0.517 176.605 176.094 -0.011 0.000 1.365 204 V CA 0.202 62.523 62.300 0.035 0.000 1.044 204 V CB 0.260 32.088 31.823 0.008 0.000 0.820 204 V HN 0.691 nan 8.190 nan 0.000 0.444 205 R N -0.066 120.329 120.500 -0.176 0.000 2.774 205 R HA 0.809 5.146 4.340 -0.005 0.000 0.272 205 R C -1.631 174.385 176.300 -0.473 0.000 1.000 205 R CA -0.423 55.487 56.100 -0.317 0.000 0.906 205 R CB 2.417 32.295 30.300 -0.704 0.000 1.227 205 R HN 0.129 nan 8.270 nan 0.000 0.468 206 V N 1.275 120.889 119.914 -0.501 0.000 2.735 206 V HA 0.514 4.631 4.120 -0.005 0.000 0.310 206 V C -0.448 175.549 176.094 -0.161 0.000 1.061 206 V CA -0.824 61.264 62.300 -0.353 0.000 0.913 206 V CB 2.479 34.012 31.823 -0.483 0.000 1.005 206 V HN 0.632 nan 8.190 nan 0.000 0.428 207 E N 3.736 123.890 120.200 -0.076 0.000 2.293 207 E HA 0.671 5.017 4.350 -0.005 0.000 0.270 207 E C -1.552 175.034 176.600 -0.023 0.000 0.879 207 E CA -0.701 55.676 56.400 -0.038 0.000 0.756 207 E CB 3.091 32.795 29.700 0.005 0.000 1.208 207 E HN 0.539 nan 8.360 nan 0.000 0.428 208 I N 2.371 122.932 120.570 -0.015 0.000 2.418 208 I HA 0.176 4.343 4.170 -0.005 0.000 0.287 208 I C -0.004 176.128 176.117 0.026 0.000 1.008 208 I CA -0.649 60.654 61.300 0.006 0.000 1.104 208 I CB 1.234 39.228 38.000 -0.009 0.000 1.264 208 I HN 0.658 nan 8.210 nan 0.000 0.438 209 N N 4.085 122.817 118.700 0.053 0.000 2.699 209 N HA -0.261 4.476 4.740 -0.005 0.000 0.256 209 N C 0.798 176.330 175.510 0.037 0.000 0.993 209 N CA 0.367 53.452 53.050 0.058 0.000 0.759 209 N CB -1.337 37.191 38.487 0.068 0.000 0.906 209 N HN 1.208 nan 8.380 nan 0.000 0.541 210 G N -0.854 107.965 108.800 0.032 0.000 2.184 210 G HA2 -0.413 3.544 3.960 -0.005 0.000 0.264 210 G HA3 -0.413 3.544 3.960 -0.005 0.000 0.264 210 G C -0.112 174.789 174.900 0.001 0.000 0.975 210 G CA 0.723 45.837 45.100 0.023 0.000 0.642 210 G HN 0.748 nan 8.290 nan 0.000 0.536 211 Q N 0.829 120.626 119.800 -0.005 0.000 2.368 211 Q HA 0.491 4.828 4.340 -0.005 0.000 0.256 211 Q C -0.204 175.775 176.000 -0.036 0.000 0.980 211 Q CA -0.638 55.154 55.803 -0.019 0.000 0.887 211 Q CB 0.729 29.459 28.738 -0.012 0.000 1.221 211 Q HN 0.352 nan 8.270 nan 0.000 0.458 212 D N 2.261 122.626 120.400 -0.058 0.000 2.449 212 D HA -0.074 4.563 4.640 -0.005 0.000 0.236 212 D C 0.330 176.611 176.300 -0.031 0.000 1.149 212 D CA 0.060 54.015 54.000 -0.074 0.000 0.878 212 D CB 0.872 41.607 40.800 -0.108 0.000 1.198 212 D HN 0.476 nan 8.370 nan 0.000 0.446 213 L N 2.418 123.644 121.223 0.005 0.000 2.599 213 L HA 0.127 4.464 4.340 -0.005 0.000 0.230 213 L C 0.676 177.569 176.870 0.039 0.000 1.141 213 L CA 0.604 55.469 54.840 0.041 0.000 0.877 213 L CB -1.104 41.017 42.059 0.103 0.000 1.009 213 L HN 0.606 nan 8.230 nan 0.000 0.447 214 K N -0.271 120.144 120.400 0.024 0.000 3.278 214 K HA -0.225 4.091 4.320 -0.005 0.000 0.270 214 K C -0.402 176.187 176.600 -0.019 0.000 0.955 214 K CA 0.774 57.058 56.287 -0.005 0.000 0.723 214 K CB -1.715 30.774 32.500 -0.018 0.000 1.382 214 K HN 0.334 nan 8.250 nan 0.000 0.461 215 M N -0.453 119.128 119.600 -0.032 0.000 2.591 215 M HA 0.296 4.773 4.480 -0.005 0.000 0.306 215 M C -0.031 176.166 176.300 -0.172 0.000 1.190 215 M CA -1.256 53.974 55.300 -0.117 0.000 0.889 215 M CB 1.341 33.829 32.600 -0.187 0.000 1.728 215 M HN -0.041 nan 8.290 nan 0.000 0.458 216 D N 1.370 121.674 120.400 -0.160 0.000 2.583 216 D HA -0.044 4.593 4.640 -0.005 0.000 0.232 216 D C 1.086 177.215 176.300 -0.283 0.000 1.128 216 D CA -0.010 53.899 54.000 -0.152 0.000 0.859 216 D CB 1.033 41.770 40.800 -0.104 0.000 1.169 216 D HN 0.860 nan 8.370 nan 0.000 0.481 217 c N 3.506 122.002 118.600 -0.174 0.000 2.466 217 c HA 0.095 4.662 4.570 -0.005 0.000 0.283 217 c C 2.006 176.011 174.090 -0.141 0.000 1.472 217 c CA -0.244 55.993 56.329 -0.154 0.000 1.765 217 c CB -0.689 41.884 42.510 0.106 0.000 1.724 217 c HN 0.580 nan 8.230 nan 0.000 0.560 218 K N 0.909 121.246 120.400 -0.106 0.000 2.211 218 K HA -0.072 4.245 4.320 -0.005 0.000 0.203 218 K C 2.048 178.645 176.600 -0.004 0.000 1.050 218 K CA 1.275 57.561 56.287 -0.002 0.000 0.945 218 K CB -0.084 32.433 32.500 0.028 0.000 0.732 218 K HN 0.553 nan 8.250 nan 0.000 0.451 219 E N 0.042 120.129 120.200 -0.188 0.000 2.204 219 E HA -0.183 4.163 4.350 -0.005 0.000 0.195 219 E C 1.637 178.202 176.600 -0.058 0.000 0.990 219 E CA 1.213 57.519 56.400 -0.155 0.000 0.821 219 E CB -0.202 29.322 29.700 -0.293 0.000 0.750 219 E HN 0.445 nan 8.360 nan 0.000 0.477 220 Y N 0.698 121.043 120.300 0.076 0.000 2.457 220 Y HA 0.039 4.586 4.550 -0.005 0.000 0.292 220 Y C 1.477 177.418 175.900 0.069 0.000 1.125 220 Y CA 0.534 58.668 58.100 0.056 0.000 1.254 220 Y CB -0.028 38.445 38.460 0.021 0.000 1.012 220 Y HN 0.037 nan 8.280 nan 0.000 0.555 221 N N -1.216 117.615 118.700 0.217 0.000 2.291 221 N HA -0.036 4.701 4.740 -0.005 0.000 0.244 221 N C -0.692 174.892 175.510 0.123 0.000 1.216 221 N CA -0.235 52.910 53.050 0.159 0.000 0.879 221 N CB -0.036 38.546 38.487 0.158 0.000 1.167 221 N HN 0.203 nan 8.380 nan 0.000 0.515 222 Y N 3.017 123.354 120.300 0.062 0.000 2.815 222 Y HA -0.131 4.416 4.550 -0.006 0.000 0.346 222 Y C 1.197 177.000 175.900 -0.161 0.000 1.267 222 Y CA 0.967 59.073 58.100 0.009 0.000 1.604 222 Y CB -0.058 38.404 38.460 0.004 0.000 1.218 222 Y HN 0.240 nan 8.280 nan 0.000 0.527 223 D N 1.896 121.478 120.400 -1.363 0.000 3.773 223 D HA -0.249 4.387 4.640 -0.005 0.000 0.209 223 D C -0.987 175.091 176.300 -0.371 0.000 1.054 223 D CA 2.176 55.491 54.000 -1.141 0.000 2.299 223 D CB -1.110 39.187 40.800 -0.838 0.000 1.196 223 D HN 0.778 nan 8.370 nan 0.000 0.473 224 K N -0.845 119.440 120.400 -0.192 0.000 2.636 224 K HA 0.595 4.911 4.320 -0.005 0.000 0.268 224 K C -1.672 174.891 176.600 -0.062 0.000 0.958 224 K CA -0.705 55.564 56.287 -0.029 0.000 0.875 224 K CB 1.241 33.732 32.500 -0.014 0.000 1.382 224 K HN 0.065 nan 8.250 nan 0.000 0.405 225 S N 2.717 118.425 115.700 0.013 0.000 2.509 225 S HA 0.745 5.212 4.470 -0.005 0.000 0.297 225 S C -0.114 174.491 174.600 0.008 0.000 1.118 225 S CA -0.826 57.377 58.200 0.005 0.000 1.074 225 S CB 0.599 63.828 63.200 0.048 0.000 1.038 225 S HN 0.576 nan 8.310 nan 0.000 0.498 226 I N -1.142 119.422 120.570 -0.011 0.000 3.095 226 I HA 0.693 4.860 4.170 -0.005 0.000 0.310 226 I C -1.431 174.756 176.117 0.117 0.000 1.196 226 I CA -1.268 60.061 61.300 0.048 0.000 0.985 226 I CB 1.761 39.711 38.000 -0.082 0.000 1.250 226 I HN 0.252 nan 8.210 nan 0.000 0.446 227 V N 2.520 122.572 119.914 0.230 0.000 2.407 227 V HA 0.377 4.493 4.120 -0.005 0.000 0.278 227 V C -0.798 175.451 176.094 0.258 0.000 1.037 227 V CA 0.182 62.634 62.300 0.255 0.000 0.900 227 V CB 0.925 32.936 31.823 0.313 0.000 0.983 227 V HN 0.767 nan 8.190 nan 0.000 0.459 228 D N 2.789 123.298 120.400 0.181 0.000 2.346 228 D HA 0.198 4.835 4.640 -0.005 0.000 0.255 228 D C 1.027 177.396 176.300 0.115 0.000 1.276 228 D CA -0.024 54.063 54.000 0.145 0.000 0.941 228 D CB 1.497 42.358 40.800 0.103 0.000 1.199 228 D HN 0.469 nan 8.370 nan 0.000 0.537 229 S N 1.151 116.908 115.700 0.094 0.000 2.515 229 S HA 0.035 4.502 4.470 -0.005 0.000 0.231 229 S C 1.691 176.332 174.600 0.068 0.000 0.987 229 S CA 0.536 58.776 58.200 0.068 0.000 0.936 229 S CB 0.146 63.352 63.200 0.011 0.000 0.766 229 S HN 0.375 nan 8.310 nan 0.000 0.528 230 G N 1.383 110.214 108.800 0.051 0.000 3.284 230 G HA2 0.373 4.329 3.960 -0.005 0.000 0.236 230 G HA3 0.373 4.329 3.960 -0.005 0.000 0.236 230 G C 0.307 175.231 174.900 0.042 0.000 1.158 230 G CA 0.258 45.368 45.100 0.016 0.000 0.774 230 G HN 0.658 nan 8.290 nan 0.000 0.545 231 T N -4.565 110.030 114.554 0.069 0.000 2.916 231 T HA 0.507 4.854 4.350 -0.005 0.000 0.292 231 T C 1.002 175.749 174.700 0.077 0.000 1.055 231 T CA -0.208 61.933 62.100 0.067 0.000 1.009 231 T CB 2.013 70.917 68.868 0.060 0.000 1.118 231 T HN -0.181 nan 8.240 nan 0.000 0.497 232 T N 1.226 115.822 114.554 0.070 0.000 2.809 232 T HA 0.094 4.440 4.350 -0.005 0.000 0.260 232 T C 0.835 175.574 174.700 0.065 0.000 1.039 232 T CA 0.711 62.858 62.100 0.078 0.000 1.141 232 T CB -0.325 68.585 68.868 0.069 0.000 0.869 232 T HN 0.547 nan 8.240 nan 0.000 0.437 233 N N 1.434 120.155 118.700 0.035 0.000 2.483 233 N HA 0.324 5.061 4.740 -0.005 0.000 0.269 233 N C -0.732 174.785 175.510 0.012 0.000 1.209 233 N CA -0.698 52.356 53.050 0.007 0.000 0.969 233 N CB 0.409 38.876 38.487 -0.034 0.000 1.173 233 N HN 0.082 nan 8.380 nan 0.000 0.475 234 L N 1.733 122.956 121.223 -0.001 0.000 2.456 234 L HA 0.175 4.512 4.340 -0.005 0.000 0.277 234 L C -0.010 176.849 176.870 -0.018 0.000 1.124 234 L CA 0.342 55.183 54.840 0.001 0.000 0.880 234 L CB -0.311 41.745 42.059 -0.004 0.000 1.192 234 L HN 0.334 nan 8.230 nan 0.000 0.463 235 R N 5.662 126.156 120.500 -0.011 0.000 2.294 235 R HA 0.633 4.970 4.340 -0.005 0.000 0.319 235 R C -1.128 175.180 176.300 0.013 0.000 0.984 235 R CA -0.636 55.448 56.100 -0.026 0.000 0.861 235 R CB 1.092 31.366 30.300 -0.043 0.000 1.104 235 R HN 0.615 nan 8.270 nan 0.000 0.451 236 L N 4.618 125.871 121.223 0.050 0.000 2.346 236 L HA 0.533 4.870 4.340 -0.005 0.000 0.274 236 L C -2.214 174.725 176.870 0.116 0.000 1.007 236 L CA -2.626 52.284 54.840 0.118 0.000 0.818 236 L CB 1.926 44.111 42.059 0.209 0.000 1.284 236 L HN 0.326 nan 8.230 nan 0.000 0.424 237 P HA 0.023 nan 4.420 nan 0.000 0.269 237 P C 0.235 177.615 177.300 0.132 0.000 1.217 237 P CA -0.305 62.862 63.100 0.112 0.000 0.783 237 P CB 0.754 32.534 31.700 0.133 0.000 0.898 238 K N 1.979 122.430 120.400 0.084 0.000 2.015 238 K HA -0.255 4.062 4.320 -0.005 0.000 0.216 238 K C 1.677 178.359 176.600 0.137 0.000 1.052 238 K CA 2.004 58.358 56.287 0.112 0.000 0.937 238 K CB -0.181 32.342 32.500 0.037 0.000 0.719 238 K HN 0.284 nan 8.250 nan 0.000 0.446 239 K N 0.085 120.521 120.400 0.060 0.000 2.026 239 K HA -0.128 4.189 4.320 -0.005 0.000 0.208 239 K C 2.147 178.782 176.600 0.059 0.000 1.048 239 K CA 1.662 57.970 56.287 0.035 0.000 0.929 239 K CB -0.328 32.164 32.500 -0.014 0.000 0.713 239 K HN 0.065 nan 8.250 nan 0.000 0.439 240 V N 1.553 121.526 119.914 0.098 0.000 2.332 240 V HA -0.256 3.860 4.120 -0.005 0.000 0.248 240 V C 2.147 178.323 176.094 0.137 0.000 1.055 240 V CA 1.831 64.217 62.300 0.144 0.000 1.038 240 V CB -0.669 31.296 31.823 0.237 0.000 0.651 240 V HN 0.185 nan 8.190 nan 0.000 0.450 241 F N 1.404 121.381 119.950 0.044 0.000 2.069 241 F HA -0.200 4.324 4.527 -0.006 0.000 0.298 241 F C 2.364 178.184 175.800 0.034 0.000 1.113 241 F CA 2.277 60.303 58.000 0.044 0.000 1.214 241 F CB -0.415 38.613 39.000 0.047 0.000 0.978 241 F HN 0.183 nan 8.300 nan 0.000 0.474 242 E N 0.268 120.365 120.200 -0.172 0.000 2.051 242 E HA -0.192 4.155 4.350 -0.005 0.000 0.192 242 E C 2.402 178.861 176.600 -0.234 0.000 0.991 242 E CA 1.254 57.494 56.400 -0.267 0.000 0.799 242 E CB -0.540 29.121 29.700 -0.065 0.000 0.748 242 E HN 0.500 nan 8.360 nan 0.000 0.449 243 A N 1.434 124.183 122.820 -0.118 0.000 1.873 243 A HA -0.259 4.057 4.320 -0.005 0.000 0.218 243 A C 2.418 179.927 177.584 -0.125 0.000 1.193 243 A CA 2.233 54.216 52.037 -0.090 0.000 0.629 243 A CB -1.067 17.919 19.000 -0.024 0.000 0.826 243 A HN 0.334 nan 8.150 nan 0.000 0.447 244 A N -0.892 121.855 122.820 -0.122 0.000 1.908 244 A HA -0.019 4.297 4.320 -0.005 0.000 0.218 244 A C 2.277 179.735 177.584 -0.211 0.000 1.181 244 A CA 1.930 53.891 52.037 -0.128 0.000 0.627 244 A CB -1.052 17.904 19.000 -0.074 0.000 0.818 244 A HN 0.445 nan 8.150 nan 0.000 0.445 245 V N 0.432 120.122 119.914 -0.374 0.000 2.255 245 V HA -0.311 3.806 4.120 -0.005 0.000 0.247 245 V C 2.559 178.362 176.094 -0.485 0.000 1.051 245 V CA 2.448 64.445 62.300 -0.504 0.000 1.018 245 V CB -0.691 30.707 31.823 -0.708 0.000 0.641 245 V HN 0.718 nan 8.190 nan 0.000 0.445 246 K N -0.110 120.075 120.400 -0.359 0.000 2.059 246 K HA -0.284 4.033 4.320 -0.005 0.000 0.212 246 K C 2.381 178.854 176.600 -0.212 0.000 1.050 246 K CA 2.217 58.347 56.287 -0.262 0.000 0.927 246 K CB -0.356 32.040 32.500 -0.174 0.000 0.714 246 K HN 0.440 nan 8.250 nan 0.000 0.447 247 S N -0.139 115.459 115.700 -0.170 0.000 2.461 247 S HA 0.027 4.493 4.470 -0.005 0.000 0.228 247 S C 1.805 176.353 174.600 -0.088 0.000 1.005 247 S CA 0.489 58.625 58.200 -0.106 0.000 0.942 247 S CB -0.083 63.073 63.200 -0.074 0.000 0.776 247 S HN 0.351 nan 8.310 nan 0.000 0.514 248 I N 0.630 121.119 120.570 -0.134 0.000 2.400 248 I HA -0.026 4.141 4.170 -0.005 0.000 0.248 248 I C 2.424 178.486 176.117 -0.091 0.000 1.109 248 I CA 0.625 61.900 61.300 -0.042 0.000 1.425 248 I CB -0.276 37.742 38.000 0.031 0.000 1.094 248 I HN 0.186 nan 8.210 nan 0.000 0.425 249 K N 1.417 121.596 120.400 -0.369 0.000 2.089 249 K HA -0.165 4.152 4.320 -0.005 0.000 0.210 249 K C 1.630 178.183 176.600 -0.078 0.000 1.048 249 K CA 1.739 57.839 56.287 -0.312 0.000 0.926 249 K CB -0.248 31.980 32.500 -0.453 0.000 0.714 249 K HN 0.289 nan 8.250 nan 0.000 0.448 250 A N 0.419 123.185 122.820 -0.089 0.000 2.412 250 A HA 0.423 4.739 4.320 -0.005 0.000 0.253 250 A C 0.151 177.722 177.584 -0.021 0.000 1.334 250 A CA 0.249 52.258 52.037 -0.046 0.000 0.929 250 A CB -0.184 18.782 19.000 -0.056 0.000 0.983 250 A HN 0.277 nan 8.150 nan 0.000 0.508 262 W N 2.252 123.516 121.300 -0.060 0.000 2.465 262 W HA 0.119 4.776 4.660 -0.005 0.000 0.268 262 W C 1.641 178.294 176.519 0.223 0.000 1.242 262 W CA 1.129 58.401 57.345 -0.121 0.000 1.248 262 W CB -0.239 29.193 29.460 -0.047 0.000 1.118 262 W HN 0.026 nan 8.180 nan 0.000 0.587 263 L N 0.515 121.942 121.223 0.340 0.000 2.599 263 L HA 0.243 4.580 4.340 -0.005 0.000 0.230 263 L C 1.819 178.795 176.870 0.178 0.000 1.141 263 L CA 0.688 55.697 54.840 0.281 0.000 0.877 263 L CB -0.988 41.194 42.059 0.205 0.000 1.009 263 L HN 0.252 nan 8.230 nan 0.000 0.447 264 G N 0.608 109.484 108.800 0.127 0.000 2.160 264 G HA2 -0.297 3.659 3.960 -0.005 0.000 0.251 264 G HA3 -0.297 3.659 3.960 -0.005 0.000 0.251 264 G C 0.615 175.556 174.900 0.067 0.000 1.008 264 G CA 0.695 45.839 45.100 0.073 0.000 0.724 264 G HN 0.494 nan 8.290 nan 0.000 0.514 265 E N -0.892 119.352 120.200 0.075 0.000 2.166 265 E HA 0.121 4.468 4.350 -0.005 0.000 0.192 265 E C 1.366 178.010 176.600 0.074 0.000 0.967 265 E CA 0.358 56.799 56.400 0.069 0.000 0.840 265 E CB 0.201 29.941 29.700 0.067 0.000 0.795 265 E HN 0.586 nan 8.360 nan 0.000 0.470 266 Q N 0.982 120.840 119.800 0.096 0.000 2.222 266 Q HA 0.311 4.648 4.340 -0.005 0.000 0.252 266 Q C -0.490 175.616 176.000 0.176 0.000 0.926 266 Q CA -0.380 55.485 55.803 0.103 0.000 0.899 266 Q CB 0.987 29.776 28.738 0.086 0.000 1.250 266 Q HN 0.091 nan 8.270 nan 0.000 0.441 267 L N 1.263 122.545 121.223 0.099 0.000 2.567 267 L HA 0.636 4.972 4.340 -0.005 0.000 0.238 267 L C -0.380 176.466 176.870 -0.040 0.000 1.168 267 L CA -0.867 54.025 54.840 0.087 0.000 0.817 267 L CB 1.035 43.093 42.059 -0.000 0.000 1.409 267 L HN 0.375 nan 8.230 nan 0.000 0.502 268 V N -0.838 118.983 119.914 -0.155 0.000 2.950 268 V HA 0.321 4.438 4.120 -0.005 0.000 0.295 268 V C -1.061 174.717 176.094 -0.527 0.000 1.297 268 V CA -0.665 61.351 62.300 -0.472 0.000 0.962 268 V CB 1.981 33.346 31.823 -0.762 0.000 1.081 268 V HN 0.911 nan 8.190 nan 0.000 0.432 269 C N 3.142 122.037 119.300 -0.675 0.000 2.802 269 C HA 0.814 5.270 4.460 -0.005 0.000 0.307 269 C C -0.951 173.651 174.990 -0.648 0.000 1.222 269 C CA -0.897 57.820 59.018 -0.502 0.000 1.580 269 C CB 1.963 29.539 27.740 -0.273 0.000 2.119 269 C HN 0.877 nan 8.230 nan 0.000 0.479 270 W N 0.079 121.347 121.300 -0.053 0.000 2.962 270 W HA 0.429 5.086 4.660 -0.006 0.000 0.341 270 W C -0.440 176.052 176.519 -0.046 0.000 1.155 270 W CA -0.526 56.789 57.345 -0.050 0.000 1.165 270 W CB 1.156 30.584 29.460 -0.054 0.000 1.435 270 W HN 0.681 nan 8.180 nan 0.000 0.546 271 Q N 1.201 121.110 119.800 0.181 0.000 2.263 271 Q HA 0.274 4.611 4.340 -0.005 0.000 0.289 271 Q C 0.505 176.566 176.000 0.102 0.000 1.061 271 Q CA 0.119 55.979 55.803 0.095 0.000 0.927 271 Q CB 0.745 29.522 28.738 0.066 0.000 1.154 271 Q HN 0.390 nan 8.270 nan 0.000 0.378 272 A N 2.938 125.800 122.820 0.070 0.000 2.615 272 A HA 0.177 4.494 4.320 -0.005 0.000 0.240 272 A C 1.380 179.008 177.584 0.072 0.000 1.003 272 A CA 0.940 53.019 52.037 0.070 0.000 0.778 272 A CB -0.693 18.334 19.000 0.044 0.000 0.907 272 A HN 1.212 nan 8.150 nan 0.000 0.507 273 G N 1.422 110.276 108.800 0.090 0.000 2.184 273 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.264 273 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.264 273 G C 0.828 175.753 174.900 0.041 0.000 0.975 273 G CA 1.341 46.488 45.100 0.078 0.000 0.642 273 G HN 2.397 nan 8.290 nan 0.000 0.536 274 T N -0.761 113.803 114.554 0.018 0.000 3.258 274 T HA 0.496 4.843 4.350 -0.005 0.000 0.263 274 T C 0.538 175.106 174.700 -0.220 0.000 0.983 274 T CA 0.730 62.803 62.100 -0.044 0.000 0.907 274 T CB 0.172 69.044 68.868 0.008 0.000 1.096 274 T HN 0.413 nan 8.240 nan 0.000 0.556 275 T N 4.816 119.158 114.554 -0.353 0.000 2.779 275 T HA 0.278 4.624 4.350 -0.005 0.000 0.296 275 T C -1.821 172.261 174.700 -1.031 0.000 0.938 275 T CA -1.158 60.396 62.100 -0.910 0.000 1.119 275 T CB 1.138 69.360 68.868 -1.077 0.000 0.891 275 T HN 0.169 nan 8.240 nan 0.000 0.526 276 P HA 0.025 nan 4.420 nan 0.000 0.271 276 P C 0.589 177.707 177.300 -0.303 0.000 1.535 276 P CA -0.174 62.558 63.100 -0.614 0.000 0.820 276 P CB -0.388 30.923 31.700 -0.648 0.000 1.606 277 W N 1.236 122.440 121.300 -0.160 0.000 2.231 277 W HA -0.269 4.388 4.660 -0.006 0.000 0.323 277 W C 1.892 178.445 176.519 0.057 0.000 1.306 277 W CA 1.156 58.491 57.345 -0.018 0.000 1.323 277 W CB -1.460 27.976 29.460 -0.041 0.000 1.120 277 W HN 0.236 nan 8.180 nan 0.000 0.503 278 N N 0.327 119.166 118.700 0.232 0.000 2.494 278 N HA -0.045 4.692 4.740 -0.005 0.000 0.182 278 N C 1.563 177.106 175.510 0.056 0.000 1.076 278 N CA 1.105 54.241 53.050 0.143 0.000 0.908 278 N CB -0.342 38.188 38.487 0.072 0.000 0.967 278 N HN 0.334 nan 8.380 nan 0.000 0.449 279 I N -2.550 117.993 120.570 -0.045 0.000 3.428 279 I HA 0.116 4.283 4.170 -0.005 0.000 0.286 279 I C -0.436 175.567 176.117 -0.190 0.000 1.287 279 I CA 0.370 61.567 61.300 -0.173 0.000 1.396 279 I CB -0.079 37.720 38.000 -0.335 0.000 1.062 279 I HN -0.222 nan 8.210 nan 0.000 0.471 280 F N 3.832 123.869 119.950 0.146 0.000 2.408 280 F HA 0.583 5.107 4.527 -0.005 0.000 0.344 280 F C -2.058 173.893 175.800 0.250 0.000 1.112 280 F CA -2.935 55.208 58.000 0.239 0.000 1.096 280 F CB 0.641 39.802 39.000 0.268 0.000 1.129 280 F HN -0.112 nan 8.300 nan 0.000 0.486 281 P HA 0.319 nan 4.420 nan 0.000 0.278 281 P C -0.910 176.612 177.300 0.369 0.000 1.266 281 P CA -0.422 62.877 63.100 0.331 0.000 0.807 281 P CB 1.325 33.168 31.700 0.237 0.000 1.094 282 V N -1.666 118.392 119.914 0.239 0.000 2.644 282 V HA 0.528 4.645 4.120 -0.005 0.000 0.295 282 V C 0.073 176.251 176.094 0.140 0.000 1.053 282 V CA -0.719 61.713 62.300 0.220 0.000 0.987 282 V CB 0.595 32.509 31.823 0.152 0.000 1.006 282 V HN 0.270 nan 8.190 nan 0.000 0.472 283 I N 2.975 123.614 120.570 0.115 0.000 2.377 283 I HA 0.472 4.639 4.170 -0.005 0.000 0.293 283 I C 0.145 176.265 176.117 0.005 0.000 0.987 283 I CA -0.101 61.207 61.300 0.013 0.000 1.185 283 I CB 1.837 39.798 38.000 -0.065 0.000 1.341 283 I HN 0.681 nan 8.210 nan 0.000 0.455 284 S N 6.955 122.637 115.700 -0.031 0.000 2.498 284 S HA 0.612 5.079 4.470 -0.005 0.000 0.317 284 S C -0.422 174.108 174.600 -0.116 0.000 1.090 284 S CA -0.625 57.522 58.200 -0.089 0.000 1.089 284 S CB 1.076 64.226 63.200 -0.083 0.000 0.997 284 S HN 0.337 nan 8.310 nan 0.000 0.470 285 L N 3.610 124.696 121.223 -0.227 0.000 2.282 285 L HA 0.537 4.874 4.340 -0.005 0.000 0.288 285 L C -1.194 175.429 176.870 -0.412 0.000 1.033 285 L CA -0.886 53.796 54.840 -0.262 0.000 0.807 285 L CB 0.465 42.347 42.059 -0.295 0.000 1.209 285 L HN 0.550 nan 8.230 nan 0.000 0.423 286 Y N 3.631 123.657 120.300 -0.456 0.000 2.326 286 Y HA 0.525 5.072 4.550 -0.006 0.000 0.337 286 Y C 0.070 175.659 175.900 -0.519 0.000 1.023 286 Y CA -0.429 57.369 58.100 -0.504 0.000 1.143 286 Y CB 1.159 39.374 38.460 -0.409 0.000 1.183 286 Y HN 0.377 nan 8.280 nan 0.000 0.485 287 L N 4.009 124.826 121.223 -0.676 0.000 2.331 287 L HA 0.482 4.819 4.340 -0.005 0.000 0.275 287 L C 0.169 176.804 176.870 -0.390 0.000 1.022 287 L CA -1.071 53.413 54.840 -0.594 0.000 0.812 287 L CB 1.524 43.070 42.059 -0.855 0.000 1.257 287 L HN 0.610 nan 8.230 nan 0.000 0.435 288 M N 1.618 121.141 119.600 -0.128 0.000 2.261 288 M HA 0.092 4.568 4.480 -0.005 0.000 0.350 288 M C 0.682 177.071 176.300 0.147 0.000 1.343 288 M CA 0.484 55.797 55.300 0.023 0.000 1.003 288 M CB 0.484 33.121 32.600 0.062 0.000 1.848 288 M HN 0.768 nan 8.290 nan 0.000 0.456 289 G N 3.604 112.543 108.800 0.232 0.000 2.494 289 G HA2 0.172 4.128 3.960 -0.005 0.000 0.270 289 G HA3 0.172 4.128 3.960 -0.005 0.000 0.270 289 G C 0.073 175.142 174.900 0.282 0.000 1.423 289 G CA -0.291 45.038 45.100 0.382 0.000 1.055 289 G HN 0.891 nan 8.290 nan 0.000 0.536 290 E N -1.807 118.550 120.200 0.262 0.000 2.389 290 E HA 0.125 4.472 4.350 -0.005 0.000 0.199 290 E C 0.920 177.591 176.600 0.119 0.000 0.978 290 E CA 0.015 56.515 56.400 0.166 0.000 0.912 290 E CB 0.792 30.569 29.700 0.129 0.000 0.907 290 E HN 0.306 nan 8.360 nan 0.000 0.494 291 V N -0.681 119.312 119.914 0.132 0.000 3.096 291 V HA 0.427 4.543 4.120 -0.005 0.000 0.319 291 V C 0.270 176.423 176.094 0.097 0.000 1.103 291 V CA -0.926 61.432 62.300 0.096 0.000 1.016 291 V CB 1.392 33.265 31.823 0.082 0.000 1.090 291 V HN 0.080 nan 8.190 nan 0.000 0.449 292 T N 0.389 114.987 114.554 0.073 0.000 2.916 292 T HA 0.252 4.599 4.350 -0.005 0.000 0.303 292 T C 0.570 175.314 174.700 0.074 0.000 1.025 292 T CA 1.067 63.207 62.100 0.067 0.000 1.142 292 T CB -0.572 68.326 68.868 0.049 0.000 0.947 292 T HN 1.299 nan 8.240 nan 0.000 0.544 293 N N 0.317 119.061 118.700 0.073 0.000 2.828 293 N HA -0.180 4.557 4.740 -0.005 0.000 0.248 293 N C -0.349 175.221 175.510 0.100 0.000 1.044 293 N CA 0.755 53.850 53.050 0.075 0.000 0.851 293 N CB -0.498 38.026 38.487 0.061 0.000 1.136 293 N HN 0.833 nan 8.380 nan 0.000 0.572 294 Q N 1.480 121.354 119.800 0.125 0.000 2.316 294 Q HA 0.485 4.822 4.340 -0.005 0.000 0.264 294 Q C -0.673 175.448 176.000 0.201 0.000 0.987 294 Q CA -0.188 55.717 55.803 0.169 0.000 0.852 294 Q CB 1.719 30.570 28.738 0.187 0.000 1.287 294 Q HN 0.279 nan 8.270 nan 0.000 0.448 295 S N 2.808 118.642 115.700 0.224 0.000 2.751 295 S HA 0.875 5.342 4.470 -0.005 0.000 0.310 295 S C -0.493 174.274 174.600 0.277 0.000 1.128 295 S CA -0.647 57.678 58.200 0.209 0.000 0.931 295 S CB 1.163 64.430 63.200 0.111 0.000 1.177 295 S HN 0.539 nan 8.310 nan 0.000 0.530 296 F N -1.445 118.474 119.950 -0.051 0.000 2.650 296 F HA 0.875 5.399 4.527 -0.006 0.000 0.320 296 F C -0.641 174.886 175.800 -0.455 0.000 1.091 296 F CA -1.383 56.443 58.000 -0.290 0.000 0.962 296 F CB 1.214 39.795 39.000 -0.699 0.000 1.363 296 F HN 0.903 nan 8.300 nan 0.000 0.482 297 R N 1.728 121.915 120.500 -0.522 0.000 2.740 297 R HA 0.851 5.188 4.340 -0.005 0.000 0.282 297 R C -1.347 174.668 176.300 -0.475 0.000 0.969 297 R CA -0.948 54.638 56.100 -0.856 0.000 0.918 297 R CB 2.390 31.860 30.300 -1.384 0.000 1.175 297 R HN 0.975 nan 8.270 nan 0.000 0.464 298 I N -0.976 119.277 120.570 -0.528 0.000 2.404 298 I HA 0.516 4.682 4.170 -0.005 0.000 0.293 298 I C -1.033 175.002 176.117 -0.137 0.000 0.992 298 I CA -0.644 60.435 61.300 -0.367 0.000 1.149 298 I CB 2.529 40.055 38.000 -0.790 0.000 1.315 298 I HN 0.503 nan 8.210 nan 0.000 0.446 299 T N 7.664 122.294 114.554 0.127 0.000 2.792 299 T HA 0.600 4.947 4.350 -0.005 0.000 0.280 299 T C -0.251 174.592 174.700 0.238 0.000 0.990 299 T CA -0.391 61.779 62.100 0.117 0.000 0.960 299 T CB 1.313 70.221 68.868 0.067 0.000 0.939 299 T HN 0.654 nan 8.240 nan 0.000 0.439 300 I N 1.868 122.548 120.570 0.182 0.000 2.378 300 I HA 0.609 4.776 4.170 -0.005 0.000 0.291 300 I C -0.368 175.858 176.117 0.182 0.000 0.992 300 I CA -1.111 60.293 61.300 0.172 0.000 1.154 300 I CB 0.875 39.005 38.000 0.218 0.000 1.315 300 I HN 0.458 nan 8.210 nan 0.000 0.448 301 L N 6.577 127.849 121.223 0.081 0.000 2.474 301 L HA 0.295 4.632 4.340 -0.005 0.000 0.259 301 L C -1.123 175.721 176.870 -0.043 0.000 1.232 301 L CA -1.360 53.498 54.840 0.029 0.000 0.821 301 L CB -0.042 41.947 42.059 -0.116 0.000 1.108 301 L HN 0.515 nan 8.230 nan 0.000 0.495 302 P HA -0.146 nan 4.420 nan 0.000 0.221 302 P C 1.061 177.998 177.300 -0.605 0.000 1.150 302 P CA 1.033 63.681 63.100 -0.752 0.000 0.800 302 P CB 0.203 31.780 31.700 -0.204 0.000 0.787 303 Q N -0.064 119.339 119.800 -0.663 0.000 2.268 303 Q HA -0.207 4.130 4.340 -0.005 0.000 0.210 303 Q C 2.296 178.105 176.000 -0.318 0.000 0.988 303 Q CA 1.842 57.187 55.803 -0.763 0.000 0.883 303 Q CB -0.687 27.565 28.738 -0.809 0.000 0.911 303 Q HN 0.421 nan 8.270 nan 0.000 0.430 304 Q N -1.863 117.803 119.800 -0.224 0.000 2.226 304 Q HA -0.024 4.313 4.340 -0.005 0.000 0.199 304 Q C 1.154 177.170 176.000 0.028 0.000 0.945 304 Q CA 0.766 56.535 55.803 -0.055 0.000 0.861 304 Q CB 0.200 28.943 28.738 0.008 0.000 0.953 304 Q HN 0.702 nan 8.270 nan 0.000 0.490 305 Y N -1.371 118.941 120.300 0.019 0.000 2.490 305 Y HA 0.361 4.908 4.550 -0.005 0.000 0.281 305 Y C -0.111 175.813 175.900 0.039 0.000 1.174 305 Y CA -0.090 58.012 58.100 0.003 0.000 1.295 305 Y CB 0.062 38.516 38.460 -0.011 0.000 1.062 305 Y HN -0.162 nan 8.280 nan 0.000 0.522 306 L N 4.349 125.557 121.223 -0.025 0.000 2.366 306 L HA 0.448 4.784 4.340 -0.005 0.000 0.266 306 L C -0.618 176.381 176.870 0.216 0.000 1.010 306 L CA -0.919 53.984 54.840 0.105 0.000 0.879 306 L CB 1.089 43.112 42.059 -0.060 0.000 1.228 306 L HN 0.222 nan 8.230 nan 0.000 0.439 307 R N 2.586 123.248 120.500 0.271 0.000 2.349 307 R HA 0.503 4.840 4.340 -0.005 0.000 0.299 307 R C -2.629 173.911 176.300 0.400 0.000 1.027 307 R CA -1.896 54.375 56.100 0.286 0.000 0.958 307 R CB 0.359 30.764 30.300 0.176 0.000 1.047 307 R HN 0.157 nan 8.270 nan 0.000 0.468 308 P HA -0.027 nan 4.420 nan 0.000 0.265 308 P C -0.274 177.069 177.300 0.073 0.000 1.222 308 P CA -0.028 63.204 63.100 0.220 0.000 0.767 308 P CB 0.878 32.707 31.700 0.216 0.000 0.801 319 C N 1.932 120.895 119.300 -0.563 0.000 2.454 319 C HA 0.797 5.253 4.460 -0.005 0.000 0.336 319 C C -0.783 173.744 174.990 -0.773 0.000 1.189 319 C CA -0.597 58.109 59.018 -0.521 0.000 1.877 319 C CB 0.382 27.974 27.740 -0.247 0.000 2.348 319 C HN 0.485 nan 8.230 nan 0.000 0.508 320 Y N 0.191 120.547 120.300 0.093 0.000 2.504 320 Y HA 0.505 5.052 4.550 -0.005 0.000 0.344 320 Y C -0.005 176.029 175.900 0.224 0.000 1.023 320 Y CA -0.730 57.478 58.100 0.181 0.000 1.020 320 Y CB 1.212 39.833 38.460 0.268 0.000 1.282 320 Y HN 0.506 nan 8.280 nan 0.000 0.454 321 K N 1.877 122.493 120.400 0.360 0.000 2.156 321 K HA 0.440 4.756 4.320 -0.005 0.000 0.254 321 K C -1.339 175.431 176.600 0.285 0.000 0.950 321 K CA -0.903 55.556 56.287 0.286 0.000 0.849 321 K CB 1.143 33.741 32.500 0.164 0.000 1.100 321 K HN 0.594 nan 8.250 nan 0.000 0.434 322 F N 2.442 122.341 119.950 -0.085 0.000 2.466 322 F HA 0.256 4.780 4.527 -0.005 0.000 0.363 322 F C 0.115 175.932 175.800 0.029 0.000 1.109 322 F CA -0.617 57.303 58.000 -0.133 0.000 1.161 322 F CB 0.606 39.231 39.000 -0.625 0.000 1.117 322 F HN 0.550 nan 8.300 nan 0.000 0.539 323 A N 8.165 130.855 122.820 -0.217 0.000 3.012 323 A HA 0.462 4.779 4.320 -0.005 0.000 0.295 323 A C -0.154 177.255 177.584 -0.292 0.000 1.338 323 A CA -0.241 51.702 52.037 -0.156 0.000 0.981 323 A CB -1.063 17.938 19.000 0.002 0.000 1.091 323 A HN 0.633 nan 8.150 nan 0.000 0.602 324 I N 1.277 121.461 120.570 -0.644 0.000 2.468 324 I HA 0.338 4.505 4.170 -0.005 0.000 0.285 324 I C -0.128 175.902 176.117 -0.146 0.000 1.039 324 I CA -0.247 60.787 61.300 -0.443 0.000 1.074 324 I CB 2.241 39.868 38.000 -0.622 0.000 1.228 324 I HN 0.373 nan 8.210 nan 0.000 0.436 325 S N 4.219 119.850 115.700 -0.114 0.000 2.697 325 S HA 0.514 4.981 4.470 -0.005 0.000 0.289 325 S C -0.824 173.423 174.600 -0.587 0.000 1.149 325 S CA -0.900 57.099 58.200 -0.336 0.000 0.850 325 S CB 1.938 65.012 63.200 -0.210 0.000 1.151 325 S HN 0.611 nan 8.310 nan 0.000 0.491 326 Q N 0.560 119.848 119.800 -0.854 0.000 2.327 326 Q HA 0.534 4.871 4.340 -0.005 0.000 0.254 326 Q C -0.537 175.313 176.000 -0.250 0.000 0.952 326 Q CA -0.245 55.184 55.803 -0.624 0.000 0.884 326 Q CB 0.964 29.353 28.738 -0.583 0.000 1.224 326 Q HN 0.744 nan 8.270 nan 0.000 0.422 327 S N 1.320 116.945 115.700 -0.125 0.000 2.532 327 S HA 0.361 4.827 4.470 -0.005 0.000 0.301 327 S C 0.046 174.631 174.600 -0.025 0.000 1.083 327 S CA -0.358 57.806 58.200 -0.061 0.000 1.025 327 S CB 1.418 64.602 63.200 -0.028 0.000 1.056 327 S HN 0.715 nan 8.310 nan 0.000 0.494 328 S N 2.338 118.026 115.700 -0.020 0.000 2.577 328 S HA 0.225 4.692 4.470 -0.005 0.000 0.219 328 S C 0.739 175.356 174.600 0.028 0.000 0.962 328 S CA -0.287 57.919 58.200 0.010 0.000 0.921 328 S CB -0.017 63.183 63.200 0.000 0.000 0.789 328 S HN 0.657 nan 8.310 nan 0.000 0.497 329 T N 0.434 114.986 114.554 -0.003 0.000 2.678 329 T HA 0.679 5.025 4.350 -0.005 0.000 0.260 329 T C 0.829 175.535 174.700 0.010 0.000 0.932 329 T CA 0.005 62.078 62.100 -0.045 0.000 1.043 329 T CB 0.822 69.598 68.868 -0.154 0.000 1.413 329 T HN 0.288 nan 8.240 nan 0.000 0.568 330 G N 0.295 109.066 108.800 -0.048 0.000 2.468 330 G HA2 0.366 4.322 3.960 -0.005 0.000 0.264 330 G HA3 0.366 4.322 3.960 -0.005 0.000 0.264 330 G C -0.343 174.569 174.900 0.020 0.000 1.460 330 G CA -0.260 44.854 45.100 0.023 0.000 1.060 330 G HN 0.721 nan 8.290 nan 0.000 0.543 331 T N -0.057 114.524 114.554 0.045 0.000 2.870 331 T HA 0.378 4.724 4.350 -0.005 0.000 0.300 331 T C -0.161 174.538 174.700 -0.002 0.000 0.989 331 T CA 0.013 62.133 62.100 0.034 0.000 1.139 331 T CB 1.251 70.146 68.868 0.044 0.000 0.920 331 T HN 0.245 nan 8.240 nan 0.000 0.537 332 V N 5.237 125.148 119.914 -0.005 0.000 2.407 332 V HA 0.299 4.416 4.120 -0.005 0.000 0.291 332 V C 0.038 176.147 176.094 0.026 0.000 1.018 332 V CA -0.776 61.522 62.300 -0.003 0.000 0.842 332 V CB 1.313 33.121 31.823 -0.024 0.000 0.996 332 V HN 0.901 nan 8.190 nan 0.000 0.426 333 M N 4.702 124.334 119.600 0.053 0.000 2.383 333 M HA 0.376 4.853 4.480 -0.005 0.000 0.337 333 M C 1.031 177.394 176.300 0.105 0.000 1.422 333 M CA 0.244 55.593 55.300 0.082 0.000 1.333 333 M CB 0.383 33.046 32.600 0.106 0.000 1.488 333 M HN 0.754 nan 8.290 nan 0.000 0.454 334 G N 1.377 110.230 108.800 0.089 0.000 2.494 334 G HA2 0.449 4.406 3.960 -0.005 0.000 0.270 334 G HA3 0.449 4.406 3.960 -0.005 0.000 0.270 334 G C 0.911 175.884 174.900 0.122 0.000 1.423 334 G CA -0.039 45.120 45.100 0.098 0.000 1.055 334 G HN 0.757 nan 8.290 nan 0.000 0.536 335 A N -1.518 121.379 122.820 0.128 0.000 1.940 335 A HA -0.012 4.304 4.320 -0.005 0.000 0.219 335 A C 2.504 180.177 177.584 0.149 0.000 1.176 335 A CA 1.968 54.096 52.037 0.152 0.000 0.631 335 A CB -0.721 18.425 19.000 0.244 0.000 0.814 335 A HN 0.511 nan 8.150 nan 0.000 0.446 336 V N 0.477 120.474 119.914 0.138 0.000 2.427 336 V HA -0.198 3.919 4.120 -0.005 0.000 0.248 336 V C 2.354 178.527 176.094 0.132 0.000 1.051 336 V CA 1.670 64.047 62.300 0.127 0.000 1.048 336 V CB -0.413 31.475 31.823 0.108 0.000 0.666 336 V HN 0.543 nan 8.190 nan 0.000 0.456 337 I N -0.644 120.020 120.570 0.157 0.000 2.286 337 I HA -0.252 3.915 4.170 -0.005 0.000 0.248 337 I C 2.361 178.666 176.117 0.313 0.000 1.115 337 I CA 1.875 63.312 61.300 0.229 0.000 1.392 337 I CB -0.943 37.182 38.000 0.209 0.000 1.065 337 I HN 0.336 nan 8.210 nan 0.000 0.418 338 M N -0.005 119.735 119.600 0.234 0.000 2.394 338 M HA -0.144 4.333 4.480 -0.005 0.000 0.264 338 M C 1.919 178.313 176.300 0.157 0.000 1.073 338 M CA 1.247 56.687 55.300 0.233 0.000 1.111 338 M CB -0.324 32.349 32.600 0.121 0.000 1.401 338 M HN 0.199 nan 8.290 nan 0.000 0.448 339 E N 0.275 120.523 120.200 0.079 0.000 2.152 339 E HA -0.086 4.260 4.350 -0.005 0.000 0.192 339 E C 2.120 178.668 176.600 -0.087 0.000 0.983 339 E CA 0.954 57.360 56.400 0.010 0.000 0.818 339 E CB -0.263 29.460 29.700 0.040 0.000 0.758 339 E HN 0.605 nan 8.360 nan 0.000 0.467 340 G N 0.396 109.040 108.800 -0.259 0.000 2.499 340 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.221 340 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.221 340 G C 0.110 174.581 174.900 -0.716 0.000 1.109 340 G CA 0.733 45.411 45.100 -0.704 0.000 0.749 340 G HN 0.040 nan 8.290 nan 0.000 0.568 341 F N -2.841 117.165 119.950 0.093 0.000 2.601 341 F HA 0.456 4.980 4.527 -0.005 0.000 0.309 341 F C -0.850 174.999 175.800 0.081 0.000 1.089 341 F CA -2.157 55.904 58.000 0.102 0.000 0.940 341 F CB 1.282 40.380 39.000 0.164 0.000 1.273 341 F HN -0.072 nan 8.300 nan 0.000 0.450 342 Y N 2.704 123.077 120.300 0.121 0.000 2.365 342 Y HA 0.644 5.191 4.550 -0.005 0.000 0.340 342 Y C -0.888 174.855 175.900 -0.261 0.000 1.016 342 Y CA -1.176 56.891 58.100 -0.056 0.000 1.196 342 Y CB 0.806 39.236 38.460 -0.051 0.000 1.167 342 Y HN 0.313 nan 8.280 nan 0.000 0.509 343 V N 7.316 126.817 119.914 -0.688 0.000 2.409 343 V HA 0.406 4.523 4.120 -0.005 0.000 0.291 343 V C -0.775 174.679 176.094 -1.068 0.000 1.020 343 V CA -1.014 60.695 62.300 -0.984 0.000 0.848 343 V CB 1.392 32.718 31.823 -0.829 0.000 0.990 343 V HN 0.533 nan 8.190 nan 0.000 0.430 344 V N 5.395 124.631 119.914 -1.131 0.000 2.384 344 V HA 0.452 4.569 4.120 -0.005 0.000 0.287 344 V C -0.593 174.969 176.094 -0.886 0.000 1.020 344 V CA -0.353 61.433 62.300 -0.856 0.000 0.850 344 V CB 1.363 32.806 31.823 -0.634 0.000 0.987 344 V HN 0.716 nan 8.190 nan 0.000 0.436 345 F N 2.847 122.297 119.950 -0.833 0.000 2.384 345 F HA 0.298 4.822 4.527 -0.006 0.000 0.359 345 F C 0.801 176.287 175.800 -0.523 0.000 1.143 345 F CA -0.648 56.834 58.000 -0.863 0.000 1.216 345 F CB 0.383 38.376 39.000 -1.679 0.000 1.512 345 F HN 0.430 nan 8.300 nan 0.000 0.573 346 D N 2.704 123.007 120.400 -0.161 0.000 2.558 346 D HA 0.092 4.729 4.640 -0.005 0.000 0.221 346 D C 1.450 177.786 176.300 0.060 0.000 1.143 346 D CA 0.086 54.061 54.000 -0.042 0.000 1.010 346 D CB 0.199 40.980 40.800 -0.031 0.000 1.068 346 D HN 0.422 nan 8.370 nan 0.000 0.511 347 R N 1.365 121.939 120.500 0.124 0.000 2.152 347 R HA -0.096 4.241 4.340 -0.005 0.000 0.232 347 R C 1.996 178.418 176.300 0.203 0.000 1.117 347 R CA 1.352 57.609 56.100 0.261 0.000 0.981 347 R CB 0.045 30.532 30.300 0.312 0.000 0.870 347 R HN 0.332 nan 8.270 nan 0.000 0.451 348 A N 0.746 123.649 122.820 0.139 0.000 2.014 348 A HA -0.077 4.240 4.320 -0.005 0.000 0.218 348 A C 1.657 179.276 177.584 0.058 0.000 1.163 348 A CA 1.021 53.119 52.037 0.102 0.000 0.652 348 A CB 0.011 19.060 19.000 0.083 0.000 0.808 348 A HN 0.181 nan 8.150 nan 0.000 0.449 349 R N -1.953 118.566 120.500 0.032 0.000 2.577 349 R HA 0.265 4.602 4.340 -0.005 0.000 0.344 349 R C -0.217 176.091 176.300 0.012 0.000 1.037 349 R CA -0.034 56.061 56.100 -0.008 0.000 1.102 349 R CB 0.179 30.430 30.300 -0.082 0.000 1.313 349 R HN 0.360 nan 8.270 nan 0.000 0.561 350 K N 1.445 121.889 120.400 0.072 0.000 3.125 350 K HA -0.215 4.102 4.320 -0.005 0.000 0.268 350 K C -1.053 175.618 176.600 0.118 0.000 1.078 350 K CA 0.875 57.226 56.287 0.107 0.000 0.775 350 K CB -0.701 31.837 32.500 0.064 0.000 1.253 350 K HN 0.450 nan 8.250 nan 0.000 0.486 351 R N -0.862 119.709 120.500 0.118 0.000 2.734 351 R HA 0.660 4.997 4.340 -0.005 0.000 0.271 351 R C -1.033 175.332 176.300 0.107 0.000 1.021 351 R CA -1.169 55.012 56.100 0.135 0.000 0.893 351 R CB 1.218 31.576 30.300 0.096 0.000 1.244 351 R HN 0.040 nan 8.270 nan 0.000 0.464 352 I N 0.998 121.632 120.570 0.106 0.000 2.466 352 I HA 0.451 4.618 4.170 -0.005 0.000 0.289 352 I C -0.003 175.993 176.117 -0.202 0.000 1.026 352 I CA -0.867 60.307 61.300 -0.210 0.000 1.078 352 I CB 2.365 40.169 38.000 -0.326 0.000 1.249 352 I HN 0.873 nan 8.210 nan 0.000 0.429 353 G N 5.276 113.720 108.800 -0.594 0.000 2.367 353 G HA2 0.694 4.651 3.960 -0.005 0.000 0.314 353 G HA3 0.694 4.651 3.960 -0.005 0.000 0.314 353 G C -1.292 173.034 174.900 -0.956 0.000 1.130 353 G CA -0.220 44.253 45.100 -1.045 0.000 0.864 353 G HN 0.351 nan 8.290 nan 0.000 0.486 354 F N 0.700 120.266 119.950 -0.641 0.000 2.529 354 F HA 0.685 5.208 4.527 -0.006 0.000 0.320 354 F C 0.407 176.017 175.800 -0.316 0.000 1.118 354 F CA -0.454 57.288 58.000 -0.431 0.000 0.915 354 F CB 2.728 41.529 39.000 -0.331 0.000 1.161 354 F HN 0.705 nan 8.300 nan 0.000 0.445 355 A N 1.882 124.694 122.820 -0.014 0.000 2.539 355 A HA 0.691 5.007 4.320 -0.005 0.000 0.296 355 A C -1.176 176.611 177.584 0.338 0.000 1.073 355 A CA -0.884 51.220 52.037 0.111 0.000 0.700 355 A CB 1.561 20.507 19.000 -0.090 0.000 1.296 355 A HN 0.834 nan 8.150 nan 0.000 0.405 356 V N 1.528 121.634 119.914 0.320 0.000 2.599 356 V HA 0.455 4.572 4.120 -0.005 0.000 0.300 356 V C 0.642 176.812 176.094 0.126 0.000 1.034 356 V CA 0.709 63.146 62.300 0.228 0.000 1.115 356 V CB 0.847 32.692 31.823 0.037 0.000 0.934 356 V HN 1.259 nan 8.190 nan 0.000 0.485 357 S N 4.640 120.384 115.700 0.073 0.000 2.576 357 S HA 0.519 4.986 4.470 -0.005 0.000 0.276 357 S C 1.367 175.965 174.600 -0.002 0.000 1.339 357 S CA -0.049 58.196 58.200 0.074 0.000 1.039 357 S CB 1.229 64.472 63.200 0.073 0.000 0.902 357 S HN 1.590 nan 8.310 nan 0.000 0.516 358 A N 2.552 125.370 122.820 -0.004 0.000 2.121 358 A HA -0.018 4.299 4.320 -0.005 0.000 0.218 358 A C 1.660 179.291 177.584 0.079 0.000 1.154 358 A CA 1.174 53.214 52.037 0.004 0.000 0.679 358 A CB -1.064 17.899 19.000 -0.060 0.000 0.795 358 A HN 1.220 nan 8.150 nan 0.000 0.458 359 c N -0.072 118.565 118.600 0.063 0.000 2.422 359 c HA 0.565 5.132 4.570 -0.005 0.000 0.301 359 c C 0.484 174.591 174.090 0.028 0.000 1.444 359 c CA -0.758 55.589 56.329 0.030 0.000 1.771 359 c CB -2.760 39.754 42.510 0.007 0.000 2.834 359 c HN 0.633 nan 8.230 nan 0.000 0.545 360 H N -0.995 117.999 119.070 -0.127 0.000 2.767 360 H HA 0.571 5.123 4.556 -0.005 0.000 0.316 360 H C -0.280 174.976 175.328 -0.120 0.000 1.059 360 H CA -0.827 55.127 56.048 -0.158 0.000 1.461 360 H CB 0.503 30.140 29.762 -0.208 0.000 1.475 360 H HN 0.191 nan 8.280 nan 0.000 0.531 361 V N 5.231 125.055 119.914 -0.150 0.000 2.572 361 V HA 0.134 4.251 4.120 -0.005 0.000 0.291 361 V C 0.223 176.227 176.094 -0.149 0.000 1.039 361 V CA 0.296 62.500 62.300 -0.160 0.000 1.055 361 V CB -0.619 31.119 31.823 -0.142 0.000 0.969 361 V HN 1.112 nan 8.190 nan 0.000 0.482 362 H N 1.336 120.184 119.070 -0.370 0.000 3.046 362 H HA 0.686 5.238 4.556 -0.005 0.000 0.361 362 H C -1.086 174.056 175.328 -0.310 0.000 1.235 362 H CA -1.213 54.645 56.048 -0.317 0.000 1.146 362 H CB 1.630 31.233 29.762 -0.264 0.000 1.859 362 H HN 0.567 nan 8.280 nan 0.000 0.548 363 D N 0.610 120.746 120.400 -0.440 0.000 2.469 363 D HA 0.035 4.672 4.640 -0.005 0.000 0.278 363 D C 0.663 176.578 176.300 -0.641 0.000 1.231 363 D CA -0.620 53.077 54.000 -0.506 0.000 1.075 363 D CB 0.397 41.013 40.800 -0.307 0.000 1.121 363 D HN 0.881 nan 8.370 nan 0.000 0.571 364 E N -1.528 118.247 120.200 -0.708 0.000 2.394 364 E HA 0.176 4.523 4.350 -0.005 0.000 0.191 364 E C -0.170 175.973 176.600 -0.762 0.000 1.044 364 E CA -0.183 55.786 56.400 -0.718 0.000 0.939 364 E CB -0.361 28.917 29.700 -0.704 0.000 1.089 364 E HN 0.305 nan 8.360 nan 0.000 0.456 365 F N 0.499 120.425 119.950 -0.040 0.000 2.819 365 F HA 0.426 4.950 4.527 -0.006 0.000 0.325 365 F C 0.602 176.415 175.800 0.021 0.000 1.041 365 F CA -0.466 57.535 58.000 0.001 0.000 1.184 365 F CB 0.642 39.647 39.000 0.007 0.000 1.019 365 F HN -0.177 nan 8.300 nan 0.000 0.590 366 R N -0.251 120.331 120.500 0.137 0.000 2.698 366 R HA 0.620 4.957 4.340 -0.005 0.000 0.275 366 R C -0.896 175.466 176.300 0.103 0.000 1.001 366 R CA -0.547 55.623 56.100 0.116 0.000 0.896 366 R CB 2.320 32.687 30.300 0.111 0.000 1.218 366 R HN 0.040 nan 8.270 nan 0.000 0.462 367 T N -1.465 113.162 114.554 0.122 0.000 2.906 367 T HA 0.695 5.041 4.350 -0.005 0.000 0.295 367 T C 0.072 174.823 174.700 0.085 0.000 1.061 367 T CA -0.924 61.264 62.100 0.146 0.000 1.000 367 T CB 1.904 70.876 68.868 0.174 0.000 1.103 367 T HN 0.655 nan 8.240 nan 0.000 0.486 368 A N 1.289 124.138 122.820 0.049 0.000 2.507 368 A HA 0.628 4.944 4.320 -0.005 0.000 0.235 368 A C 0.593 178.215 177.584 0.062 0.000 1.070 368 A CA 0.017 52.049 52.037 -0.008 0.000 0.768 368 A CB -0.720 18.132 19.000 -0.246 0.000 1.011 368 A HN 1.821 nan 8.150 nan 0.000 0.502 369 A N 0.905 123.837 122.820 0.187 0.000 2.549 369 A HA 0.640 4.957 4.320 -0.005 0.000 0.297 369 A C -1.120 176.616 177.584 0.253 0.000 1.061 369 A CA -0.423 51.725 52.037 0.185 0.000 0.690 369 A CB 1.530 20.592 19.000 0.103 0.000 1.287 369 A HN 1.411 nan 8.150 nan 0.000 0.402 370 V N 1.472 121.495 119.914 0.182 0.000 2.407 370 V HA 0.577 4.694 4.120 -0.005 0.000 0.291 370 V C -0.394 175.668 176.094 -0.053 0.000 1.018 370 V CA -0.275 62.062 62.300 0.063 0.000 0.842 370 V CB 1.133 33.039 31.823 0.139 0.000 0.996 370 V HN 0.938 nan 8.190 nan 0.000 0.426 371 E N 2.217 122.290 120.200 -0.212 0.000 2.272 371 E HA 0.810 5.157 4.350 -0.005 0.000 0.269 371 E C -0.005 176.296 176.600 -0.498 0.000 0.877 371 E CA -0.358 55.905 56.400 -0.228 0.000 0.755 371 E CB 2.655 32.368 29.700 0.021 0.000 1.192 371 E HN 0.914 nan 8.360 nan 0.000 0.422 372 G N 2.154 110.451 108.800 -0.838 0.000 2.554 372 G HA2 0.457 4.413 3.960 -0.005 0.000 0.306 372 G HA3 0.457 4.413 3.960 -0.005 0.000 0.306 372 G C -2.841 171.771 174.900 -0.480 0.000 1.320 372 G CA -0.774 43.748 45.100 -0.964 0.000 0.800 372 G HN 0.386 nan 8.290 nan 0.000 0.481 373 P HA 0.735 nan 4.420 nan 0.000 0.278 373 P C -1.449 175.528 177.300 -0.538 0.000 1.266 373 P CA -0.356 62.608 63.100 -0.228 0.000 0.807 373 P CB 1.330 33.098 31.700 0.113 0.000 1.094 374 F N -1.160 118.800 119.950 0.017 0.000 2.640 374 F HA 0.469 4.992 4.527 -0.006 0.000 0.324 374 F C 0.125 175.965 175.800 0.066 0.000 1.077 374 F CA -0.933 57.100 58.000 0.054 0.000 0.965 374 F CB 1.813 40.880 39.000 0.112 0.000 1.351 374 F HN 0.137 nan 8.300 nan 0.000 0.487 375 V N -0.056 120.014 119.914 0.259 0.000 2.628 375 V HA 0.904 5.020 4.120 -0.005 0.000 0.306 375 V C -1.034 175.133 176.094 0.121 0.000 1.045 375 V CA -0.050 62.344 62.300 0.156 0.000 0.905 375 V CB 1.642 33.526 31.823 0.101 0.000 0.997 375 V HN 0.774 nan 8.190 nan 0.000 0.436 376 T N 7.046 121.652 114.554 0.087 0.000 2.991 376 T HA 0.538 4.885 4.350 -0.005 0.000 0.303 376 T C -0.507 174.216 174.700 0.039 0.000 1.015 376 T CA -0.413 61.713 62.100 0.042 0.000 1.007 376 T CB 1.280 70.165 68.868 0.029 0.000 1.034 376 T HN 0.756 nan 8.240 nan 0.000 0.446 377 L N 2.439 123.676 121.223 0.024 0.000 2.399 377 L HA 0.392 4.729 4.340 -0.005 0.000 0.266 377 L C 0.239 177.121 176.870 0.020 0.000 1.114 377 L CA -0.410 54.444 54.840 0.023 0.000 0.804 377 L CB 0.312 42.380 42.059 0.016 0.000 1.146 377 L HN 0.736 nan 8.230 nan 0.000 0.451 378 D N 1.278 121.691 120.400 0.022 0.000 2.907 378 D HA -0.214 4.422 4.640 -0.005 0.000 0.226 378 D C 1.013 177.328 176.300 0.025 0.000 1.141 378 D CA 0.775 54.787 54.000 0.019 0.000 0.779 378 D CB -0.731 40.076 40.800 0.011 0.000 1.095 378 D HN 0.594 nan 8.370 nan 0.000 0.430 379 M N -0.100 119.520 119.600 0.033 0.000 2.117 379 M HA -0.181 4.296 4.480 -0.005 0.000 0.262 379 M C 2.183 178.509 176.300 0.043 0.000 1.065 379 M CA 1.661 56.986 55.300 0.041 0.000 1.114 379 M CB -0.074 32.556 32.600 0.050 0.000 1.361 379 M HN 0.111 nan 8.290 nan 0.000 0.408 380 E N 0.167 120.390 120.200 0.039 0.000 2.118 380 E HA -0.237 4.110 4.350 -0.005 0.000 0.195 380 E C 1.268 177.886 176.600 0.031 0.000 0.992 380 E CA 1.343 57.764 56.400 0.036 0.000 0.804 380 E CB -0.772 28.944 29.700 0.027 0.000 0.741 380 E HN 0.539 nan 8.360 nan 0.000 0.458 381 D N 0.766 121.179 120.400 0.022 0.000 2.311 381 D HA -0.111 4.526 4.640 -0.005 0.000 0.212 381 D C 1.779 178.094 176.300 0.026 0.000 0.972 381 D CA 0.646 54.655 54.000 0.014 0.000 0.887 381 D CB -0.455 40.349 40.800 0.006 0.000 0.915 381 D HN 0.250 nan 8.370 nan 0.000 0.497 382 c N 0.589 119.215 118.600 0.043 0.000 2.432 382 c HA 0.129 4.695 4.570 -0.005 0.000 0.282 382 c C 1.648 175.790 174.090 0.088 0.000 1.388 382 c CA 0.096 56.464 56.329 0.065 0.000 1.777 382 c CB -1.094 41.468 42.510 0.085 0.000 1.882 382 c HN 0.242 nan 8.230 nan 0.000 0.520 383 G N -1.379 107.471 108.800 0.083 0.000 2.390 383 G HA2 0.410 4.367 3.960 -0.005 0.000 0.270 383 G HA3 0.410 4.367 3.960 -0.005 0.000 0.270 383 G C -0.649 174.322 174.900 0.117 0.000 1.211 383 G CA -0.140 45.029 45.100 0.114 0.000 0.842 383 G HN 0.413 nan 8.290 nan 0.000 0.519 384 Y N 2.075 122.390 120.300 0.025 0.000 2.511 384 Y HA 0.163 4.710 4.550 -0.005 0.000 0.347 384 Y C 0.655 176.551 175.900 -0.005 0.000 1.257 384 Y CA 0.767 58.865 58.100 -0.004 0.000 1.469 384 Y CB 0.659 39.075 38.460 -0.073 0.000 1.353 384 Y HN 0.643 nan 8.280 nan 0.000 0.617 385 N N 0.000 118.449 118.700 -0.418 0.000 1.763 385 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 385 N CA 0.000 52.932 53.050 -0.197 0.000 0.885 385 N CB 0.000 38.389 38.487 -0.163 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667