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 2wib_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKLTVGLIG NPNSGKTTLF NQLTGARQRV GNWAGVTVER KEGIFATTDH DATA SEQUENCE QVTLVDLPGT YSLTTISSQT SLDEQIACHY ILSGDADMLI NVVDASNLER DATA SEQUENCE NLYLTLQLLE LGIPCVVALN MLDIAEKQQV RIDIDALAAR LGCPVIPLVS DATA SEQUENCE TRGRGIEALK IALDRHQANS DLELVHYPQP LLREADLLAQ QMSAQIPPRQ DATA SEQUENCE RRWLGLQMLE GDIYSRAYAG DAADKLDIAL ANLSDEIDDP ALHIADARYQ DATA SEQUENCE TIAAICDAVS N 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.231 176.300 -0.115 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.082 0.000 1.302 2 Q N 1.701 121.399 119.800 -0.170 0.000 2.235 2 Q HA 0.619 4.957 4.340 -0.004 0.000 0.250 2 Q C 0.357 176.370 176.000 0.021 0.000 0.909 2 Q CA -0.256 55.508 55.803 -0.064 0.000 0.910 2 Q CB 1.561 30.278 28.738 -0.034 0.000 1.223 2 Q HN 0.583 nan 8.270 nan 0.000 0.432 3 K N 1.604 122.022 120.400 0.030 0.000 2.326 3 K HA 0.471 4.789 4.320 -0.004 0.000 0.275 3 K C -0.925 175.713 176.600 0.062 0.000 1.018 3 K CA -0.237 56.065 56.287 0.025 0.000 0.962 3 K CB 0.432 32.933 32.500 0.002 0.000 0.953 3 K HN 0.542 nan 8.250 nan 0.000 0.475 4 L N 0.768 122.000 121.223 0.014 0.000 2.493 4 L HA 0.515 4.852 4.340 -0.004 0.000 0.265 4 L C -0.636 176.201 176.870 -0.055 0.000 0.954 4 L CA 0.002 54.827 54.840 -0.024 0.000 0.844 4 L CB 2.769 44.762 42.059 -0.110 0.000 1.302 4 L HN 0.655 nan 8.230 nan 0.000 0.405 5 T N 4.183 118.724 114.554 -0.022 0.000 2.753 5 T HA 0.595 4.942 4.350 -0.004 0.000 0.297 5 T C -0.525 174.199 174.700 0.041 0.000 0.981 5 T CA -0.292 61.819 62.100 0.018 0.000 0.956 5 T CB 0.934 69.834 68.868 0.054 0.000 0.936 5 T HN 0.346 nan 8.240 nan 0.000 0.463 6 V N 2.859 122.804 119.914 0.051 0.000 2.483 6 V HA 0.750 4.868 4.120 -0.004 0.000 0.295 6 V C 0.821 177.003 176.094 0.146 0.000 1.035 6 V CA -0.892 61.462 62.300 0.089 0.000 0.896 6 V CB 1.842 33.707 31.823 0.070 0.000 0.986 6 V HN 0.954 nan 8.190 nan 0.000 0.447 7 G N 2.978 111.871 108.800 0.154 0.000 2.367 7 G HA2 0.580 4.538 3.960 -0.004 0.000 0.314 7 G HA3 0.580 4.538 3.960 -0.004 0.000 0.314 7 G C -1.244 173.707 174.900 0.086 0.000 1.130 7 G CA -0.472 44.694 45.100 0.110 0.000 0.864 7 G HN 0.562 nan 8.290 nan 0.000 0.486 8 L N 2.940 124.205 121.223 0.069 0.000 2.276 8 L HA 0.728 5.066 4.340 -0.004 0.000 0.286 8 L C -0.555 176.329 176.870 0.024 0.000 1.024 8 L CA -0.833 54.055 54.840 0.080 0.000 0.826 8 L CB 0.724 42.880 42.059 0.161 0.000 1.211 8 L HN 0.471 nan 8.230 nan 0.000 0.422 9 I N 3.632 124.211 120.570 0.015 0.000 2.934 9 I HA 0.926 5.093 4.170 -0.004 0.000 0.306 9 I C -0.353 175.751 176.117 -0.021 0.000 1.110 9 I CA -0.339 60.952 61.300 -0.014 0.000 1.019 9 I CB 2.304 40.294 38.000 -0.017 0.000 1.227 9 I HN 0.707 nan 8.210 nan 0.000 0.434 10 G N 3.849 112.621 108.800 -0.046 0.000 2.404 10 G HA2 0.146 4.103 3.960 -0.004 0.000 0.298 10 G HA3 0.146 4.103 3.960 -0.004 0.000 0.298 10 G C -1.867 172.957 174.900 -0.128 0.000 1.577 10 G CA -0.865 44.200 45.100 -0.058 0.000 0.847 10 G HN 0.522 nan 8.290 nan 0.000 0.598 11 N N 1.140 119.751 118.700 -0.149 0.000 2.374 11 N HA 0.301 5.038 4.740 -0.004 0.000 0.241 11 N C -2.268 173.059 175.510 -0.304 0.000 1.262 11 N CA -0.690 52.162 53.050 -0.330 0.000 0.880 11 N CB 0.341 38.711 38.487 -0.196 0.000 1.105 11 N HN 0.229 nan 8.380 nan 0.000 0.438 12 P HA 0.033 nan 4.420 nan 0.000 0.265 12 P C -0.250 176.990 177.300 -0.099 0.000 1.187 12 P CA 0.327 63.296 63.100 -0.219 0.000 0.766 12 P CB 0.308 31.896 31.700 -0.187 0.000 0.820 13 N N -0.247 118.427 118.700 -0.043 0.000 2.815 13 N HA -0.124 4.614 4.740 -0.004 0.000 0.249 13 N C 0.322 175.832 175.510 0.001 0.000 1.114 13 N CA 1.342 54.389 53.050 -0.004 0.000 0.717 13 N CB -2.011 36.492 38.487 0.027 0.000 1.074 13 N HN 0.553 nan 8.380 nan 0.000 0.555 14 S N -1.988 113.703 115.700 -0.015 0.000 2.540 14 S HA 0.458 4.926 4.470 -0.004 0.000 0.218 14 S C 1.344 175.944 174.600 0.001 0.000 0.977 14 S CA 0.749 58.947 58.200 -0.004 0.000 0.918 14 S CB 1.028 64.219 63.200 -0.015 0.000 0.806 14 S HN 1.074 nan 8.310 nan 0.000 0.496 15 G N 1.927 110.727 108.800 -0.000 0.000 2.131 15 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.201 15 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.201 15 G C 0.543 175.451 174.900 0.013 0.000 1.000 15 G CA 0.292 45.396 45.100 0.007 0.000 0.680 15 G HN 0.510 nan 8.290 nan 0.000 0.514 16 K N -0.200 120.204 120.400 0.006 0.000 2.152 16 K HA -0.070 4.248 4.320 -0.004 0.000 0.206 16 K C 2.470 179.103 176.600 0.055 0.000 1.048 16 K CA 2.231 58.532 56.287 0.023 0.000 0.933 16 K CB -0.207 32.290 32.500 -0.004 0.000 0.721 16 K HN 0.353 nan 8.250 nan 0.000 0.447 17 T N -0.055 114.521 114.554 0.036 0.000 2.812 17 T HA -0.076 4.272 4.350 -0.004 0.000 0.264 17 T C 1.624 176.387 174.700 0.105 0.000 1.042 17 T CA 1.625 63.767 62.100 0.070 0.000 1.140 17 T CB -0.322 68.563 68.868 0.028 0.000 0.870 17 T HN 0.343 nan 8.240 nan 0.000 0.445 18 T N 2.751 117.339 114.554 0.057 0.000 2.685 18 T HA -0.130 4.217 4.350 -0.004 0.000 0.268 18 T C 1.831 176.556 174.700 0.041 0.000 1.034 18 T CA 1.103 63.228 62.100 0.041 0.000 1.149 18 T CB -0.480 68.400 68.868 0.019 0.000 0.860 18 T HN 0.098 nan 8.240 nan 0.000 0.449 19 L N 0.341 121.594 121.223 0.049 0.000 1.988 19 L HA 0.140 4.477 4.340 -0.004 0.000 0.207 19 L C 2.045 178.933 176.870 0.031 0.000 1.071 19 L CA 1.470 56.324 54.840 0.022 0.000 0.744 19 L CB -1.172 40.904 42.059 0.029 0.000 0.893 19 L HN 0.202 nan 8.230 nan 0.000 0.433 20 F N 1.045 120.974 119.950 -0.036 0.000 2.063 20 F HA -0.417 4.107 4.527 -0.004 0.000 0.296 20 F C 2.290 178.072 175.800 -0.031 0.000 1.093 20 F CA 2.513 60.501 58.000 -0.020 0.000 1.229 20 F CB -0.470 38.530 39.000 -0.000 0.000 0.971 20 F HN 0.351 nan 8.300 nan 0.000 0.491 21 N N -0.292 118.457 118.700 0.083 0.000 2.216 21 N HA -0.131 4.607 4.740 -0.004 0.000 0.183 21 N C 1.798 177.256 175.510 -0.087 0.000 1.017 21 N CA 1.069 54.112 53.050 -0.011 0.000 0.861 21 N CB -0.578 37.936 38.487 0.046 0.000 0.986 21 N HN 0.432 nan 8.380 nan 0.000 0.428 22 Q N 0.800 120.550 119.800 -0.083 0.000 2.084 22 Q HA 0.004 4.341 4.340 -0.004 0.000 0.202 22 Q C 2.315 178.186 176.000 -0.216 0.000 0.978 22 Q CA 0.798 56.529 55.803 -0.120 0.000 0.844 22 Q CB -0.376 28.300 28.738 -0.103 0.000 0.898 22 Q HN 0.423 nan 8.270 nan 0.000 0.426 23 L N 0.191 121.229 121.223 -0.308 0.000 2.109 23 L HA -0.123 4.214 4.340 -0.004 0.000 0.207 23 L C 2.358 178.973 176.870 -0.425 0.000 1.086 23 L CA 1.701 56.212 54.840 -0.547 0.000 0.760 23 L CB -0.416 41.188 42.059 -0.758 0.000 0.910 23 L HN 0.313 nan 8.230 nan 0.000 0.437 24 T N -4.438 109.918 114.554 -0.330 0.000 2.990 24 T HA 0.385 4.733 4.350 -0.004 0.000 0.250 24 T C 1.262 175.883 174.700 -0.132 0.000 1.041 24 T CA 0.305 62.275 62.100 -0.217 0.000 1.010 24 T CB 0.429 69.051 68.868 -0.411 0.000 1.003 24 T HN 0.426 nan 8.240 nan 0.000 0.499 25 G N 1.813 110.538 108.800 -0.126 0.000 2.574 25 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.286 25 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.286 25 G C 1.184 176.061 174.900 -0.039 0.000 1.212 25 G CA 0.497 45.558 45.100 -0.065 0.000 0.979 25 G HN 1.211 nan 8.290 nan 0.000 0.557 26 A N -0.112 122.697 122.820 -0.018 0.000 2.119 26 A HA 0.250 4.568 4.320 -0.004 0.000 0.216 26 A C 1.729 179.314 177.584 0.002 0.000 1.152 26 A CA 1.440 53.477 52.037 -0.001 0.000 0.708 26 A CB -0.137 18.864 19.000 0.002 0.000 0.805 26 A HN 0.570 nan 8.150 nan 0.000 0.460 27 R N 1.396 121.890 120.500 -0.010 0.000 3.247 27 R HA 0.166 4.504 4.340 -0.004 0.000 0.212 27 R C -0.601 175.696 176.300 -0.006 0.000 1.604 27 R CA 0.179 56.277 56.100 -0.003 0.000 1.279 27 R CB -0.457 29.843 30.300 0.001 0.000 1.277 27 R HN 0.766 nan 8.270 nan 0.000 0.669 28 Q N 0.451 120.268 119.800 0.028 0.000 2.435 28 Q HA 0.475 4.812 4.340 -0.004 0.000 0.282 28 Q C -1.187 174.867 176.000 0.089 0.000 1.020 28 Q CA -1.176 54.678 55.803 0.085 0.000 0.820 28 Q CB 2.302 31.140 28.738 0.166 0.000 1.436 28 Q HN 0.175 nan 8.270 nan 0.000 0.395 29 R N 0.813 121.372 120.500 0.099 0.000 2.803 29 R HA 0.707 5.044 4.340 -0.004 0.000 0.276 29 R C -1.463 174.862 176.300 0.042 0.000 0.978 29 R CA -0.698 55.432 56.100 0.050 0.000 0.939 29 R CB 2.340 32.655 30.300 0.025 0.000 1.179 29 R HN 0.572 nan 8.270 nan 0.000 0.472 30 V N 2.731 122.653 119.914 0.013 0.000 2.417 30 V HA 0.675 4.792 4.120 -0.004 0.000 0.291 30 V C 0.514 176.584 176.094 -0.040 0.000 1.024 30 V CA -0.399 61.892 62.300 -0.014 0.000 0.861 30 V CB 1.229 33.050 31.823 -0.004 0.000 0.985 30 V HN 1.009 nan 8.190 nan 0.000 0.436 31 G N 3.990 112.742 108.800 -0.079 0.000 3.166 31 G HA2 0.697 4.654 3.960 -0.004 0.000 0.267 31 G HA3 0.697 4.654 3.960 -0.004 0.000 0.267 31 G C -1.178 173.652 174.900 -0.117 0.000 1.256 31 G CA -0.685 44.356 45.100 -0.098 0.000 0.859 31 G HN 0.902 nan 8.290 nan 0.000 0.590 32 N N -2.192 116.426 118.700 -0.138 0.000 2.277 32 N HA 0.384 5.121 4.740 -0.004 0.000 0.286 32 N C -1.559 173.868 175.510 -0.138 0.000 1.140 32 N CA -0.911 52.080 53.050 -0.098 0.000 0.799 32 N CB 1.320 39.806 38.487 -0.002 0.000 1.596 32 N HN 0.556 nan 8.380 nan 0.000 0.473 33 W N 1.878 123.182 121.300 0.007 0.000 2.505 33 W HA 0.338 4.995 4.660 -0.005 0.000 0.332 33 W C 0.835 177.365 176.519 0.019 0.000 1.434 33 W CA -0.021 57.338 57.345 0.023 0.000 1.320 33 W CB -0.093 29.381 29.460 0.022 0.000 1.363 33 W HN 0.730 nan 8.180 nan 0.000 0.565 34 A N 4.367 127.301 122.820 0.191 0.000 2.591 34 A HA 0.263 4.581 4.320 -0.004 0.000 0.265 34 A C 1.489 179.143 177.584 0.116 0.000 0.946 34 A CA 1.201 53.317 52.037 0.132 0.000 0.928 34 A CB -0.758 18.328 19.000 0.145 0.000 0.816 34 A HN 1.889 nan 8.150 nan 0.000 0.466 35 G N -0.515 108.329 108.800 0.073 0.000 2.198 35 G HA2 0.257 4.215 3.960 -0.004 0.000 0.260 35 G HA3 0.257 4.215 3.960 -0.004 0.000 0.260 35 G C 0.444 175.374 174.900 0.050 0.000 1.025 35 G CA 0.844 45.974 45.100 0.050 0.000 0.769 35 G HN 2.786 nan 8.290 nan 0.000 0.507 36 V N -3.221 116.733 119.914 0.067 0.000 3.279 36 V HA 0.820 4.938 4.120 -0.004 0.000 0.296 36 V C 0.765 176.905 176.094 0.076 0.000 1.470 36 V CA 0.649 62.991 62.300 0.071 0.000 1.065 36 V CB 1.083 32.964 31.823 0.097 0.000 1.124 36 V HN 0.273 nan 8.190 nan 0.000 0.461 37 T N 0.372 114.967 114.554 0.069 0.000 3.040 37 T HA 0.235 4.583 4.350 -0.004 0.000 0.252 37 T C 0.564 175.310 174.700 0.077 0.000 1.064 37 T CA 1.112 63.247 62.100 0.058 0.000 1.110 37 T CB -0.021 68.871 68.868 0.039 0.000 0.921 37 T HN 0.711 nan 8.240 nan 0.000 0.480 38 V N 3.331 123.315 119.914 0.117 0.000 2.585 38 V HA 0.137 4.255 4.120 -0.004 0.000 0.296 38 V C 0.438 176.656 176.094 0.207 0.000 1.035 38 V CA -0.578 61.812 62.300 0.151 0.000 1.084 38 V CB 0.792 32.703 31.823 0.146 0.000 0.953 38 V HN 0.428 nan 8.190 nan 0.000 0.483 39 E N 5.966 126.245 120.200 0.133 0.000 2.338 39 E HA 0.220 4.568 4.350 -0.004 0.000 0.272 39 E C -0.205 176.441 176.600 0.078 0.000 1.029 39 E CA -0.671 55.766 56.400 0.062 0.000 0.872 39 E CB 0.728 30.435 29.700 0.012 0.000 1.015 39 E HN 0.567 nan 8.360 nan 0.000 0.417 40 R N 4.456 124.864 120.500 -0.152 0.000 2.320 40 R HA 0.222 4.560 4.340 -0.004 0.000 0.319 40 R C -0.676 175.463 176.300 -0.268 0.000 0.969 40 R CA -0.550 55.311 56.100 -0.398 0.000 0.857 40 R CB 0.953 30.685 30.300 -0.946 0.000 1.160 40 R HN 0.527 nan 8.270 nan 0.000 0.491 41 K N 2.265 122.526 120.400 -0.231 0.000 2.144 41 K HA 0.173 4.491 4.320 -0.004 0.000 0.270 41 K C -0.440 176.095 176.600 -0.109 0.000 1.005 41 K CA -0.257 55.901 56.287 -0.214 0.000 0.932 41 K CB 1.432 33.632 32.500 -0.500 0.000 1.021 41 K HN 0.607 nan 8.250 nan 0.000 0.462 42 E N 0.565 120.866 120.200 0.169 0.000 2.375 42 E HA 0.535 4.882 4.350 -0.004 0.000 0.280 42 E C -1.311 175.491 176.600 0.336 0.000 0.972 42 E CA -0.855 55.717 56.400 0.287 0.000 0.782 42 E CB 1.709 31.442 29.700 0.055 0.000 1.229 42 E HN 0.684 nan 8.360 nan 0.000 0.439 43 G N 1.902 110.840 108.800 0.230 0.000 2.706 43 G HA2 0.661 4.619 3.960 -0.004 0.000 0.307 43 G HA3 0.661 4.619 3.960 -0.004 0.000 0.307 43 G C -1.165 173.737 174.900 0.004 0.000 1.307 43 G CA -0.411 44.712 45.100 0.039 0.000 0.790 43 G HN 0.877 nan 8.290 nan 0.000 0.503 44 I N -2.444 118.126 120.570 -0.001 0.000 2.994 44 I HA 0.960 5.128 4.170 -0.004 0.000 0.306 44 I C -1.188 174.992 176.117 0.105 0.000 1.195 44 I CA -1.358 59.936 61.300 -0.009 0.000 1.001 44 I CB 2.528 40.508 38.000 -0.033 0.000 1.244 44 I HN 0.921 nan 8.210 nan 0.000 0.437 45 F N 1.892 121.810 119.950 -0.052 0.000 2.842 45 F HA 0.886 5.411 4.527 -0.003 0.000 0.319 45 F C -1.782 174.010 175.800 -0.012 0.000 1.159 45 F CA -0.882 57.093 58.000 -0.043 0.000 0.902 45 F CB 0.870 39.832 39.000 -0.064 0.000 1.311 45 F HN 0.747 nan 8.300 nan 0.000 0.453 46 A N 1.443 124.356 122.820 0.155 0.000 2.343 46 A HA 0.757 5.074 4.320 -0.004 0.000 0.308 46 A C -0.240 177.446 177.584 0.172 0.000 1.092 46 A CA -0.079 51.983 52.037 0.041 0.000 0.751 46 A CB 0.924 19.949 19.000 0.042 0.000 1.203 46 A HN 1.343 nan 8.150 nan 0.000 0.452 47 T N -0.993 113.636 114.554 0.125 0.000 2.888 47 T HA 0.394 4.741 4.350 -0.004 0.000 0.283 47 T C 1.267 176.028 174.700 0.101 0.000 1.013 47 T CA 0.571 62.776 62.100 0.175 0.000 0.938 47 T CB 0.231 69.225 68.868 0.209 0.000 1.298 47 T HN 0.389 nan 8.240 nan 0.000 0.580 48 T N 1.004 115.611 114.554 0.089 0.000 2.803 48 T HA -0.064 4.284 4.350 -0.004 0.000 0.269 48 T C 0.738 175.441 174.700 0.005 0.000 1.052 48 T CA 1.615 63.742 62.100 0.045 0.000 1.136 48 T CB -0.369 68.522 68.868 0.038 0.000 0.864 48 T HN 0.692 nan 8.240 nan 0.000 0.467 49 D N -0.713 119.690 120.400 0.004 0.000 2.474 49 D HA 0.154 4.791 4.640 -0.004 0.000 0.213 49 D C -0.012 176.055 176.300 -0.388 0.000 1.120 49 D CA 0.064 53.955 54.000 -0.182 0.000 0.836 49 D CB 0.386 41.042 40.800 -0.241 0.000 1.019 49 D HN 0.425 nan 8.370 nan 0.000 0.507 50 H N 0.152 119.202 119.070 -0.034 0.000 2.768 50 H HA 0.394 4.947 4.556 -0.005 0.000 0.371 50 H C -0.531 174.730 175.328 -0.111 0.000 1.151 50 H CA -0.582 55.424 56.048 -0.069 0.000 1.165 50 H CB 1.391 31.105 29.762 -0.080 0.000 1.722 50 H HN -0.286 nan 8.280 nan 0.000 0.543 51 Q N 1.859 121.659 119.800 0.000 0.000 2.368 51 Q HA 0.421 4.758 4.340 -0.004 0.000 0.256 51 Q C -0.750 175.162 176.000 -0.147 0.000 0.980 51 Q CA -0.704 55.047 55.803 -0.085 0.000 0.887 51 Q CB 1.780 30.483 28.738 -0.059 0.000 1.221 51 Q HN 0.287 nan 8.270 nan 0.000 0.458 52 V N 2.436 122.138 119.914 -0.353 0.000 2.481 52 V HA 0.261 4.379 4.120 -0.004 0.000 0.286 52 V C 0.248 176.136 176.094 -0.343 0.000 1.042 52 V CA -0.578 61.460 62.300 -0.438 0.000 0.928 52 V CB 1.675 32.935 31.823 -0.937 0.000 0.986 52 V HN 0.707 nan 8.190 nan 0.000 0.462 53 T N 6.250 120.702 114.554 -0.170 0.000 2.738 53 T HA 0.425 4.772 4.350 -0.004 0.000 0.298 53 T C -0.381 174.312 174.700 -0.011 0.000 0.962 53 T CA -0.160 61.899 62.100 -0.069 0.000 0.972 53 T CB 0.691 69.554 68.868 -0.010 0.000 0.928 53 T HN 0.388 nan 8.240 nan 0.000 0.474 54 L N 5.809 127.062 121.223 0.051 0.000 2.265 54 L HA 0.501 4.838 4.340 -0.004 0.000 0.288 54 L C -0.655 176.377 176.870 0.269 0.000 1.058 54 L CA -0.245 54.705 54.840 0.183 0.000 0.809 54 L CB 0.816 43.022 42.059 0.244 0.000 1.179 54 L HN 0.402 nan 8.230 nan 0.000 0.429 55 V N 4.776 124.808 119.914 0.196 0.000 2.334 55 V HA 0.254 4.372 4.120 -0.004 0.000 0.281 55 V C -0.273 175.850 176.094 0.050 0.000 1.016 55 V CA -0.825 61.532 62.300 0.095 0.000 0.832 55 V CB 1.209 33.015 31.823 -0.027 0.000 0.999 55 V HN 0.748 nan 8.190 nan 0.000 0.439 56 D N 4.862 125.260 120.400 -0.004 0.000 2.424 56 D HA 0.362 5.000 4.640 -0.004 0.000 0.244 56 D C -0.506 175.773 176.300 -0.034 0.000 1.134 56 D CA 0.357 54.269 54.000 -0.148 0.000 0.881 56 D CB 0.694 41.139 40.800 -0.591 0.000 1.191 56 D HN 0.410 nan 8.370 nan 0.000 0.445 57 L N 4.276 125.483 121.223 -0.026 0.000 2.354 57 L HA 0.514 4.852 4.340 -0.004 0.000 0.269 57 L C -2.152 174.692 176.870 -0.043 0.000 1.005 57 L CA -2.323 52.518 54.840 0.001 0.000 0.819 57 L CB 2.015 44.017 42.059 -0.096 0.000 1.311 57 L HN 0.320 nan 8.230 nan 0.000 0.423 58 P HA 0.068 nan 4.420 nan 0.000 0.268 58 P C 0.042 177.283 177.300 -0.098 0.000 1.205 58 P CA -0.161 62.892 63.100 -0.078 0.000 0.771 58 P CB 0.522 32.157 31.700 -0.109 0.000 0.858 59 G N 1.600 110.338 108.800 -0.103 0.000 2.391 59 G HA2 0.350 4.307 3.960 -0.004 0.000 0.234 59 G HA3 0.350 4.307 3.960 -0.004 0.000 0.234 59 G C -0.376 174.420 174.900 -0.174 0.000 1.284 59 G CA 0.383 45.391 45.100 -0.154 0.000 0.873 59 G HN 0.556 nan 8.290 nan 0.000 0.549 60 T N 0.616 115.035 114.554 -0.225 0.000 2.885 60 T HA 0.395 4.743 4.350 -0.004 0.000 0.322 60 T C -0.021 174.527 174.700 -0.253 0.000 1.387 60 T CA -0.528 61.468 62.100 -0.174 0.000 1.041 60 T CB 1.001 69.843 68.868 -0.043 0.000 1.287 60 T HN 0.389 nan 8.240 nan 0.000 0.491 61 Y N 1.424 121.755 120.300 0.051 0.000 2.509 61 Y HA 0.491 5.039 4.550 -0.004 0.000 0.270 61 Y C 1.406 177.385 175.900 0.132 0.000 1.103 61 Y CA -0.094 58.049 58.100 0.072 0.000 1.278 61 Y CB 0.790 39.271 38.460 0.034 0.000 1.087 61 Y HN 0.486 nan 8.280 nan 0.000 0.542 62 S N -1.050 114.816 115.700 0.278 0.000 2.537 62 S HA 0.375 4.843 4.470 -0.004 0.000 0.270 62 S C 0.030 174.775 174.600 0.241 0.000 1.142 62 S CA -0.692 57.698 58.200 0.316 0.000 0.870 62 S CB 0.635 64.006 63.200 0.285 0.000 1.112 62 S HN 0.162 nan 8.310 nan 0.000 0.466 63 L N 1.876 123.262 121.223 0.272 0.000 2.127 63 L HA 0.127 4.464 4.340 -0.004 0.000 0.203 63 L C 1.021 178.032 176.870 0.236 0.000 1.080 63 L CA 0.572 55.558 54.840 0.243 0.000 0.768 63 L CB -0.763 41.469 42.059 0.288 0.000 0.924 63 L HN 0.650 nan 8.230 nan 0.000 0.444 64 T N 1.608 116.311 114.554 0.247 0.000 2.822 64 T HA 0.071 4.418 4.350 -0.004 0.000 0.288 64 T C 0.403 175.169 174.700 0.110 0.000 0.991 64 T CA 0.130 62.319 62.100 0.147 0.000 1.176 64 T CB -0.069 68.897 68.868 0.164 0.000 0.951 64 T HN 0.313 nan 8.240 nan 0.000 0.526 65 T N -1.769 112.828 114.554 0.072 0.000 2.771 65 T HA 0.605 4.953 4.350 -0.004 0.000 0.281 65 T C 0.877 175.595 174.700 0.030 0.000 0.982 65 T CA -0.903 61.230 62.100 0.054 0.000 0.978 65 T CB 1.045 69.942 68.868 0.049 0.000 0.930 65 T HN 0.552 nan 8.240 nan 0.000 0.447 66 I N -0.131 120.454 120.570 0.025 0.000 3.826 66 I HA 0.734 4.901 4.170 -0.004 0.000 0.319 66 I C 1.049 177.171 176.117 0.009 0.000 1.394 66 I CA 0.120 61.427 61.300 0.012 0.000 1.197 66 I CB -1.925 36.083 38.000 0.013 0.000 1.096 66 I HN 1.232 nan 8.210 nan 0.000 0.409 67 S N -1.274 114.433 115.700 0.012 0.000 2.819 67 S HA 0.894 5.362 4.470 -0.004 0.000 0.299 67 S C 0.950 175.556 174.600 0.009 0.000 1.192 67 S CA 0.457 58.663 58.200 0.009 0.000 0.847 67 S CB 0.253 63.459 63.200 0.009 0.000 1.224 67 S HN 1.212 nan 8.310 nan 0.000 0.537 68 S N -2.006 113.698 115.700 0.007 0.000 2.830 68 S HA 0.517 4.985 4.470 -0.004 0.000 0.249 68 S C 1.588 176.192 174.600 0.007 0.000 1.084 68 S CA 1.555 59.758 58.200 0.006 0.000 0.852 68 S CB -0.276 62.925 63.200 0.002 0.000 0.802 68 S HN 1.564 nan 8.310 nan 0.000 0.481 69 Q N 0.623 120.427 119.800 0.007 0.000 2.198 69 Q HA 0.481 4.818 4.340 -0.004 0.000 0.209 69 Q C 1.494 177.501 176.000 0.011 0.000 0.848 69 Q CA 0.756 56.563 55.803 0.007 0.000 0.974 69 Q CB -1.167 27.573 28.738 0.004 0.000 1.115 69 Q HN 0.556 nan 8.270 nan 0.000 0.494 70 T N 0.086 114.650 114.554 0.017 0.000 2.469 70 T HA -0.077 4.270 4.350 -0.004 0.000 0.254 70 T C 0.859 175.574 174.700 0.025 0.000 1.214 70 T CA 2.313 64.429 62.100 0.026 0.000 1.202 70 T CB -0.231 68.659 68.868 0.036 0.000 0.864 70 T HN 0.969 nan 8.240 nan 0.000 0.408 71 S N -2.826 112.885 115.700 0.018 0.000 2.718 71 S HA 0.262 4.730 4.470 -0.004 0.000 0.271 71 S C -0.350 174.249 174.600 -0.001 0.000 0.999 71 S CA -0.162 58.045 58.200 0.011 0.000 0.899 71 S CB -0.065 63.145 63.200 0.017 0.000 1.148 71 S HN 0.257 nan 8.310 nan 0.000 0.463 72 L N 2.305 123.522 121.223 -0.009 0.000 2.127 72 L HA 0.289 4.627 4.340 -0.004 0.000 0.203 72 L C 1.834 178.673 176.870 -0.052 0.000 1.080 72 L CA 1.940 56.764 54.840 -0.027 0.000 0.768 72 L CB -0.979 41.069 42.059 -0.019 0.000 0.924 72 L HN 0.801 nan 8.230 nan 0.000 0.444 73 D N 0.627 121.001 120.400 -0.043 0.000 2.286 73 D HA -0.291 4.346 4.640 -0.004 0.000 0.197 73 D C 1.988 178.239 176.300 -0.082 0.000 1.015 73 D CA 2.215 56.177 54.000 -0.064 0.000 0.871 73 D CB -0.412 40.370 40.800 -0.030 0.000 1.044 73 D HN 0.481 nan 8.370 nan 0.000 0.459 74 E N 0.084 120.261 120.200 -0.038 0.000 2.352 74 E HA -0.241 4.106 4.350 -0.004 0.000 0.203 74 E C 1.920 178.510 176.600 -0.017 0.000 1.024 74 E CA 2.360 58.749 56.400 -0.018 0.000 0.842 74 E CB -1.479 28.242 29.700 0.036 0.000 0.753 74 E HN 0.564 nan 8.360 nan 0.000 0.508 75 Q N -1.036 118.743 119.800 -0.035 0.000 2.319 75 Q HA 0.596 4.933 4.340 -0.004 0.000 0.209 75 Q C 2.090 178.072 176.000 -0.030 0.000 0.884 75 Q CA 0.598 56.397 55.803 -0.007 0.000 0.938 75 Q CB -0.101 28.636 28.738 -0.001 0.000 1.098 75 Q HN 0.721 nan 8.270 nan 0.000 0.517 76 I N -0.580 119.907 120.570 -0.139 0.000 3.081 76 I HA 0.117 4.284 4.170 -0.004 0.000 0.274 76 I C 2.675 178.623 176.117 -0.281 0.000 1.178 76 I CA 0.865 62.000 61.300 -0.274 0.000 1.460 76 I CB 0.368 38.027 38.000 -0.568 0.000 1.137 76 I HN 0.389 nan 8.210 nan 0.000 0.443 77 A N -0.340 122.339 122.820 -0.234 0.000 1.972 77 A HA -0.286 4.032 4.320 -0.004 0.000 0.219 77 A C 2.439 180.024 177.584 0.002 0.000 1.169 77 A CA 1.784 53.737 52.037 -0.140 0.000 0.635 77 A CB -1.344 17.590 19.000 -0.110 0.000 0.810 77 A HN 0.584 nan 8.150 nan 0.000 0.446 78 C N -1.280 118.045 119.300 0.043 0.000 2.413 78 C HA -0.147 4.310 4.460 -0.004 0.000 0.276 78 C C 2.644 177.687 174.990 0.089 0.000 1.248 78 C CA 1.557 60.627 59.018 0.087 0.000 1.742 78 C CB -1.337 26.506 27.740 0.171 0.000 2.017 78 C HN 0.831 nan 8.230 nan 0.000 0.481 79 H N -2.098 117.009 119.070 0.062 0.000 2.357 79 H HA -0.163 4.391 4.556 -0.003 0.000 0.301 79 H C 2.042 177.437 175.328 0.112 0.000 1.082 79 H CA 2.338 58.468 56.048 0.136 0.000 1.342 79 H CB -0.592 29.238 29.762 0.115 0.000 1.389 79 H HN 0.672 nan 8.280 nan 0.000 0.511 80 Y N 0.202 120.490 120.300 -0.021 0.000 2.163 80 Y HA -0.143 4.405 4.550 -0.004 0.000 0.288 80 Y C 2.236 178.113 175.900 -0.039 0.000 1.136 80 Y CA 1.748 59.858 58.100 0.016 0.000 1.147 80 Y CB -0.301 38.203 38.460 0.074 0.000 0.987 80 Y HN 0.222 nan 8.280 nan 0.000 0.509 81 I N 0.125 120.802 120.570 0.179 0.000 2.151 81 I HA -0.376 3.792 4.170 -0.004 0.000 0.243 81 I C 2.267 178.297 176.117 -0.145 0.000 1.080 81 I CA 1.582 62.911 61.300 0.049 0.000 1.339 81 I CB -0.389 37.596 38.000 -0.025 0.000 1.039 81 I HN 0.295 nan 8.210 nan 0.000 0.409 82 L N 0.058 121.156 121.223 -0.209 0.000 2.291 82 L HA -0.139 4.199 4.340 -0.004 0.000 0.214 82 L C 2.605 179.314 176.870 -0.268 0.000 1.120 82 L CA 1.232 55.894 54.840 -0.296 0.000 0.799 82 L CB -0.504 41.261 42.059 -0.490 0.000 0.925 82 L HN 0.388 nan 8.230 nan 0.000 0.446 83 S N -0.627 114.905 115.700 -0.281 0.000 2.474 83 S HA -0.033 4.434 4.470 -0.004 0.000 0.235 83 S C 1.695 176.174 174.600 -0.202 0.000 0.997 83 S CA 0.691 58.750 58.200 -0.235 0.000 0.949 83 S CB -0.049 62.987 63.200 -0.274 0.000 0.766 83 S HN 0.552 nan 8.310 nan 0.000 0.517 84 G N 1.320 109.986 108.800 -0.224 0.000 2.179 84 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.260 84 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.260 84 G C 0.428 175.216 174.900 -0.186 0.000 0.977 84 G CA 0.414 45.413 45.100 -0.169 0.000 0.641 84 G HN 0.563 nan 8.290 nan 0.000 0.533 85 D N 0.610 120.829 120.400 -0.301 0.000 2.312 85 D HA 0.254 4.892 4.640 -0.004 0.000 0.211 85 D C 1.625 177.843 176.300 -0.137 0.000 0.964 85 D CA 1.167 55.035 54.000 -0.219 0.000 0.877 85 D CB 0.010 40.664 40.800 -0.242 0.000 0.924 85 D HN 0.849 nan 8.370 nan 0.000 0.515 86 A N 1.028 123.761 122.820 -0.145 0.000 2.309 86 A HA 0.190 4.508 4.320 -0.004 0.000 0.298 86 A C 0.680 178.265 177.584 0.001 0.000 1.165 86 A CA -0.544 51.519 52.037 0.043 0.000 0.821 86 A CB 0.880 20.017 19.000 0.228 0.000 1.102 86 A HN -0.195 nan 8.150 nan 0.000 0.500 87 D N 1.234 121.638 120.400 0.007 0.000 2.183 87 D HA 0.062 4.699 4.640 -0.004 0.000 0.205 87 D C 0.769 177.060 176.300 -0.015 0.000 0.962 87 D CA 1.734 55.722 54.000 -0.019 0.000 0.849 87 D CB -0.007 40.773 40.800 -0.033 0.000 0.978 87 D HN 0.776 nan 8.370 nan 0.000 0.488 88 M N -1.376 118.229 119.600 0.008 0.000 2.721 88 M HA 0.462 4.940 4.480 -0.004 0.000 0.271 88 M C -1.837 174.493 176.300 0.050 0.000 1.259 88 M CA -0.886 54.427 55.300 0.022 0.000 0.835 88 M CB 2.485 35.097 32.600 0.020 0.000 1.689 88 M HN -0.340 nan 8.290 nan 0.000 0.470 89 L N 1.455 122.707 121.223 0.049 0.000 2.333 89 L HA 0.693 5.031 4.340 -0.004 0.000 0.269 89 L C -1.126 175.772 176.870 0.048 0.000 1.010 89 L CA -0.956 53.917 54.840 0.054 0.000 0.818 89 L CB 2.447 44.527 42.059 0.035 0.000 1.306 89 L HN 0.668 nan 8.230 nan 0.000 0.430 90 I N 1.986 122.589 120.570 0.056 0.000 2.339 90 I HA 0.213 4.380 4.170 -0.004 0.000 0.290 90 I C -0.339 175.794 176.117 0.028 0.000 0.994 90 I CA -0.347 60.980 61.300 0.044 0.000 1.191 90 I CB 1.564 39.604 38.000 0.066 0.000 1.343 90 I HN 0.478 nan 8.210 nan 0.000 0.458 91 N N 6.759 125.464 118.700 0.008 0.000 2.462 91 N HA 0.239 4.977 4.740 -0.004 0.000 0.242 91 N C -0.944 174.567 175.510 0.001 0.000 1.010 91 N CA -0.377 52.673 53.050 0.000 0.000 0.939 91 N CB 1.050 39.531 38.487 -0.011 0.000 1.127 91 N HN 0.239 nan 8.380 nan 0.000 0.509 92 V N 3.515 123.431 119.914 0.003 0.000 2.427 92 V HA 0.292 4.409 4.120 -0.004 0.000 0.268 92 V C 0.323 176.418 176.094 0.002 0.000 1.046 92 V CA -0.679 61.623 62.300 0.003 0.000 0.970 92 V CB 0.717 32.543 31.823 0.003 0.000 1.001 92 V HN 0.294 nan 8.190 nan 0.000 0.476 93 V N 3.694 123.612 119.914 0.005 0.000 2.555 93 V HA 0.342 4.459 4.120 -0.004 0.000 0.302 93 V C -0.106 175.997 176.094 0.016 0.000 1.038 93 V CA -0.584 61.724 62.300 0.014 0.000 0.887 93 V CB 2.087 33.919 31.823 0.015 0.000 0.991 93 V HN 0.930 nan 8.190 nan 0.000 0.434 94 D N 3.923 124.337 120.400 0.024 0.000 2.402 94 D HA 0.308 4.946 4.640 -0.004 0.000 0.235 94 D C 1.127 177.444 176.300 0.028 0.000 1.226 94 D CA 0.201 54.216 54.000 0.026 0.000 0.918 94 D CB 1.441 42.262 40.800 0.036 0.000 1.043 94 D HN 0.620 nan 8.370 nan 0.000 0.506 95 A N 3.063 125.896 122.820 0.020 0.000 2.084 95 A HA -0.203 4.114 4.320 -0.004 0.000 0.221 95 A C 2.015 179.613 177.584 0.023 0.000 1.161 95 A CA 1.861 53.910 52.037 0.019 0.000 0.653 95 A CB -0.480 18.528 19.000 0.012 0.000 0.802 95 A HN 0.589 nan 8.150 nan 0.000 0.457 96 S N -1.520 114.195 115.700 0.024 0.000 2.603 96 S HA 0.087 4.554 4.470 -0.004 0.000 0.220 96 S C 0.290 174.909 174.600 0.031 0.000 0.967 96 S CA 0.491 58.705 58.200 0.024 0.000 0.920 96 S CB -0.380 62.832 63.200 0.021 0.000 0.773 96 S HN 0.571 nan 8.310 nan 0.000 0.529 97 N N 0.382 119.107 118.700 0.041 0.000 2.651 97 N HA 0.351 5.088 4.740 -0.004 0.000 0.277 97 N C 0.083 175.632 175.510 0.064 0.000 1.787 97 N CA -0.191 52.891 53.050 0.053 0.000 0.818 97 N CB 1.176 39.701 38.487 0.064 0.000 1.316 97 N HN 0.083 nan 8.380 nan 0.000 0.503 98 L N 0.752 122.007 121.223 0.054 0.000 1.988 98 L HA 0.016 4.353 4.340 -0.004 0.000 0.207 98 L C 2.242 179.158 176.870 0.078 0.000 1.071 98 L CA 1.980 56.854 54.840 0.057 0.000 0.744 98 L CB -0.241 41.843 42.059 0.041 0.000 0.893 98 L HN 0.446 nan 8.230 nan 0.000 0.433 99 E N -0.526 119.721 120.200 0.078 0.000 2.114 99 E HA -0.329 4.019 4.350 -0.004 0.000 0.199 99 E C 2.419 179.110 176.600 0.152 0.000 1.008 99 E CA 1.654 58.118 56.400 0.105 0.000 0.810 99 E CB -0.306 29.449 29.700 0.091 0.000 0.739 99 E HN 0.459 nan 8.360 nan 0.000 0.456 100 R N 0.543 121.125 120.500 0.137 0.000 2.073 100 R HA -0.090 4.248 4.340 -0.004 0.000 0.229 100 R C 1.715 178.141 176.300 0.211 0.000 1.120 100 R CA 1.596 57.799 56.100 0.171 0.000 0.967 100 R CB -0.491 29.881 30.300 0.120 0.000 0.862 100 R HN 0.298 nan 8.270 nan 0.000 0.436 101 N N 0.772 119.569 118.700 0.163 0.000 2.381 101 N HA -0.107 4.631 4.740 -0.004 0.000 0.182 101 N C 1.673 177.267 175.510 0.140 0.000 1.025 101 N CA 0.818 53.956 53.050 0.147 0.000 0.888 101 N CB 0.010 38.553 38.487 0.093 0.000 0.965 101 N HN 0.285 nan 8.380 nan 0.000 0.438 102 L N -0.014 121.291 121.223 0.136 0.000 2.610 102 L HA -0.079 4.259 4.340 -0.004 0.000 0.232 102 L C 1.968 178.894 176.870 0.092 0.000 1.149 102 L CA 0.175 55.070 54.840 0.092 0.000 0.872 102 L CB -0.295 41.806 42.059 0.068 0.000 0.992 102 L HN 0.183 nan 8.230 nan 0.000 0.447 103 Y N 0.732 121.068 120.300 0.059 0.000 2.133 103 Y HA -0.305 4.243 4.550 -0.004 0.000 0.287 103 Y C 2.318 178.240 175.900 0.037 0.000 1.134 103 Y CA 1.891 60.005 58.100 0.024 0.000 1.133 103 Y CB -0.009 38.478 38.460 0.046 0.000 0.987 103 Y HN 0.116 nan 8.280 nan 0.000 0.502 104 L N -0.292 121.056 121.223 0.208 0.000 1.994 104 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 104 L C 2.205 179.079 176.870 0.007 0.000 1.071 104 L CA 2.702 57.612 54.840 0.117 0.000 0.745 104 L CB -1.383 40.755 42.059 0.130 0.000 0.892 104 L HN 0.276 nan 8.230 nan 0.000 0.431 105 T N 0.384 114.944 114.554 0.010 0.000 2.653 105 T HA -0.306 4.041 4.350 -0.004 0.000 0.267 105 T C 1.794 176.456 174.700 -0.063 0.000 1.037 105 T CA 2.317 64.403 62.100 -0.025 0.000 1.159 105 T CB -0.658 68.204 68.868 -0.010 0.000 0.859 105 T HN 0.356 nan 8.240 nan 0.000 0.449 106 L N 0.850 122.017 121.223 -0.093 0.000 2.156 106 L HA -0.005 4.332 4.340 -0.004 0.000 0.208 106 L C 2.489 179.285 176.870 -0.124 0.000 1.095 106 L CA 1.536 56.305 54.840 -0.118 0.000 0.770 106 L CB -0.627 41.335 42.059 -0.161 0.000 0.914 106 L HN 0.281 nan 8.230 nan 0.000 0.439 107 Q N -0.762 118.950 119.800 -0.147 0.000 2.084 107 Q HA -0.185 4.152 4.340 -0.004 0.000 0.202 107 Q C 2.255 178.120 176.000 -0.225 0.000 0.978 107 Q CA 1.715 57.474 55.803 -0.073 0.000 0.844 107 Q CB -0.274 28.479 28.738 0.025 0.000 0.898 107 Q HN 0.513 nan 8.270 nan 0.000 0.426 108 L N 0.319 121.430 121.223 -0.186 0.000 2.056 108 L HA -0.200 4.138 4.340 -0.004 0.000 0.207 108 L C 2.303 179.060 176.870 -0.189 0.000 1.078 108 L CA 0.938 55.647 54.840 -0.219 0.000 0.749 108 L CB -0.434 41.547 42.059 -0.130 0.000 0.901 108 L HN 0.205 nan 8.230 nan 0.000 0.433 109 L N -0.601 120.549 121.223 -0.121 0.000 2.083 109 L HA -0.191 4.146 4.340 -0.004 0.000 0.209 109 L C 2.483 179.298 176.870 -0.092 0.000 1.083 109 L CA 1.271 56.061 54.840 -0.083 0.000 0.752 109 L CB -0.644 41.387 42.059 -0.047 0.000 0.899 109 L HN 0.259 nan 8.230 nan 0.000 0.433 110 E N 0.345 120.485 120.200 -0.099 0.000 2.110 110 E HA -0.204 4.143 4.350 -0.004 0.000 0.193 110 E C 2.363 178.861 176.600 -0.170 0.000 0.988 110 E CA 0.968 57.341 56.400 -0.045 0.000 0.804 110 E CB -0.223 29.554 29.700 0.129 0.000 0.745 110 E HN 0.461 nan 8.360 nan 0.000 0.458 111 L N -0.325 120.630 121.223 -0.447 0.000 2.191 111 L HA -0.136 4.201 4.340 -0.004 0.000 0.212 111 L C 1.772 178.492 176.870 -0.249 0.000 1.103 111 L CA 1.169 55.705 54.840 -0.507 0.000 0.769 111 L CB -0.316 41.329 42.059 -0.690 0.000 0.908 111 L HN 0.473 nan 8.230 nan 0.000 0.438 112 G N -0.326 108.369 108.800 -0.176 0.000 2.176 112 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.232 112 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.232 112 G C 0.186 175.034 174.900 -0.087 0.000 0.986 112 G CA -0.114 44.927 45.100 -0.098 0.000 0.643 112 G HN 0.217 nan 8.290 nan 0.000 0.522 113 I N 3.058 123.559 120.570 -0.115 0.000 2.668 113 I HA 0.252 4.420 4.170 -0.004 0.000 0.285 113 I C -1.546 174.554 176.117 -0.028 0.000 1.168 113 I CA -1.382 59.870 61.300 -0.079 0.000 1.424 113 I CB 0.330 38.277 38.000 -0.089 0.000 1.377 113 I HN -0.088 nan 8.210 nan 0.000 0.560 114 P HA -0.014 nan 4.420 nan 0.000 0.264 114 P C -0.774 176.576 177.300 0.084 0.000 1.183 114 P CA -0.120 63.012 63.100 0.053 0.000 0.763 114 P CB 0.473 32.173 31.700 0.000 0.000 0.807 115 C N 4.168 123.552 119.300 0.139 0.000 2.752 115 C HA 0.463 4.921 4.460 -0.004 0.000 0.360 115 C C -0.972 173.995 174.990 -0.039 0.000 1.081 115 C CA -0.300 58.745 59.018 0.046 0.000 1.272 115 C CB 0.536 28.281 27.740 0.008 0.000 1.754 115 C HN 0.330 nan 8.230 nan 0.000 0.483 116 V N 6.279 126.166 119.914 -0.045 0.000 2.495 116 V HA 0.499 4.616 4.120 -0.004 0.000 0.298 116 V C -0.036 176.026 176.094 -0.054 0.000 1.031 116 V CA -0.561 61.677 62.300 -0.103 0.000 0.871 116 V CB 1.757 33.544 31.823 -0.060 0.000 0.988 116 V HN 0.677 nan 8.190 nan 0.000 0.432 117 V N 4.075 123.952 119.914 -0.061 0.000 2.406 117 V HA 0.495 4.613 4.120 -0.004 0.000 0.272 117 V C 0.753 176.830 176.094 -0.028 0.000 1.043 117 V CA -0.287 61.991 62.300 -0.036 0.000 0.915 117 V CB 1.473 33.274 31.823 -0.037 0.000 0.988 117 V HN 1.007 nan 8.190 nan 0.000 0.466 118 A N 6.239 129.050 122.820 -0.015 0.000 2.527 118 A HA 0.468 4.786 4.320 -0.004 0.000 0.313 118 A C -0.255 177.324 177.584 -0.008 0.000 1.410 118 A CA -0.334 51.696 52.037 -0.012 0.000 1.060 118 A CB -0.276 18.720 19.000 -0.006 0.000 1.137 118 A HN 0.744 nan 8.150 nan 0.000 0.542 119 L N 3.668 124.885 121.223 -0.010 0.000 2.462 119 L HA 0.104 4.442 4.340 -0.004 0.000 0.283 119 L C 0.513 177.382 176.870 -0.003 0.000 1.166 119 L CA 0.359 55.196 54.840 -0.004 0.000 0.964 119 L CB -0.763 41.293 42.059 -0.005 0.000 1.294 119 L HN 0.781 nan 8.230 nan 0.000 0.449 120 N N 3.494 122.194 118.700 0.000 0.000 2.495 120 N HA 0.302 5.039 4.740 -0.004 0.000 0.280 120 N C 0.312 175.825 175.510 0.004 0.000 1.168 120 N CA -0.392 52.658 53.050 0.000 0.000 0.978 120 N CB 0.749 39.237 38.487 0.002 0.000 1.191 120 N HN 0.635 nan 8.380 nan 0.000 0.497 121 M N 1.170 120.771 119.600 0.003 0.000 2.879 121 M HA -0.221 4.257 4.480 -0.004 0.000 0.210 121 M C 0.553 176.856 176.300 0.005 0.000 0.550 121 M CA 0.067 55.370 55.300 0.005 0.000 0.732 121 M CB -1.529 31.077 32.600 0.010 0.000 2.662 121 M HN 0.592 nan 8.290 nan 0.000 0.516 122 L N 0.873 122.097 121.223 0.002 0.000 2.081 122 L HA -0.266 4.071 4.340 -0.004 0.000 0.212 122 L C 2.503 179.374 176.870 0.003 0.000 1.080 122 L CA 2.245 57.087 54.840 0.002 0.000 0.754 122 L CB -0.609 41.450 42.059 -0.000 0.000 0.893 122 L HN 0.614 nan 8.230 nan 0.000 0.433 123 D N 0.485 120.886 120.400 0.002 0.000 2.149 123 D HA -0.237 4.400 4.640 -0.004 0.000 0.198 123 D C 2.022 178.325 176.300 0.004 0.000 0.990 123 D CA 1.574 55.575 54.000 0.002 0.000 0.839 123 D CB -0.463 40.338 40.800 0.001 0.000 0.948 123 D HN 0.430 nan 8.370 nan 0.000 0.460 124 I N 1.022 121.596 120.570 0.006 0.000 2.315 124 I HA -0.168 3.999 4.170 -0.004 0.000 0.248 124 I C 2.743 178.865 176.117 0.008 0.000 1.117 124 I CA 1.062 62.366 61.300 0.008 0.000 1.404 124 I CB -0.443 37.564 38.000 0.011 0.000 1.071 124 I HN 0.030 nan 8.210 nan 0.000 0.419 125 A N 0.946 123.772 122.820 0.009 0.000 1.969 125 A HA -0.171 4.147 4.320 -0.004 0.000 0.218 125 A C 2.439 180.027 177.584 0.007 0.000 1.169 125 A CA 1.868 53.910 52.037 0.009 0.000 0.635 125 A CB -0.879 18.127 19.000 0.010 0.000 0.810 125 A HN 0.466 nan 8.150 nan 0.000 0.445 126 E N 0.631 120.835 120.200 0.005 0.000 2.072 126 E HA -0.198 4.149 4.350 -0.004 0.000 0.191 126 E C 1.996 178.599 176.600 0.004 0.000 0.985 126 E CA 1.504 57.907 56.400 0.004 0.000 0.801 126 E CB -0.672 29.030 29.700 0.003 0.000 0.750 126 E HN 0.629 nan 8.360 nan 0.000 0.452 127 K N -0.280 120.123 120.400 0.005 0.000 2.152 127 K HA -0.154 4.163 4.320 -0.004 0.000 0.206 127 K C 2.169 178.772 176.600 0.005 0.000 1.048 127 K CA 1.486 57.776 56.287 0.004 0.000 0.933 127 K CB -0.054 32.449 32.500 0.005 0.000 0.721 127 K HN 0.467 nan 8.250 nan 0.000 0.447 128 Q N 0.668 120.471 119.800 0.006 0.000 2.373 128 Q HA -0.016 4.322 4.340 -0.004 0.000 0.206 128 Q C -0.490 175.513 176.000 0.006 0.000 0.942 128 Q CA -0.004 55.803 55.803 0.006 0.000 0.953 128 Q CB 0.362 29.105 28.738 0.008 0.000 1.022 128 Q HN 0.136 nan 8.270 nan 0.000 0.502 129 Q N -1.844 117.959 119.800 0.005 0.000 2.494 129 Q HA -0.160 4.178 4.340 -0.004 0.000 0.272 129 Q C -0.823 175.180 176.000 0.005 0.000 1.145 129 Q CA 0.531 56.337 55.803 0.005 0.000 0.943 129 Q CB -2.612 26.129 28.738 0.004 0.000 1.338 129 Q HN 0.187 nan 8.270 nan 0.000 0.492 130 V N 0.463 120.381 119.914 0.007 0.000 2.347 130 V HA 0.697 4.814 4.120 -0.004 0.000 0.280 130 V C 0.791 176.889 176.094 0.007 0.000 1.021 130 V CA 0.389 62.694 62.300 0.008 0.000 0.847 130 V CB 1.402 33.231 31.823 0.010 0.000 0.990 130 V HN 0.440 nan 8.190 nan 0.000 0.444 131 R N 5.204 125.708 120.500 0.006 0.000 2.604 131 R HA 0.905 5.242 4.340 -0.004 0.000 0.287 131 R C -0.883 175.420 176.300 0.006 0.000 0.970 131 R CA -0.449 55.654 56.100 0.005 0.000 0.946 131 R CB 1.230 31.533 30.300 0.004 0.000 1.127 131 R HN 0.745 nan 8.270 nan 0.000 0.473 132 I N 1.317 121.890 120.570 0.005 0.000 2.533 132 I HA 0.253 4.421 4.170 -0.004 0.000 0.290 132 I C -0.964 175.155 176.117 0.003 0.000 1.056 132 I CA -0.985 60.319 61.300 0.005 0.000 1.057 132 I CB 2.604 40.608 38.000 0.006 0.000 1.240 132 I HN 0.685 nan 8.210 nan 0.000 0.423 133 D N 6.709 127.111 120.400 0.003 0.000 2.441 133 D HA 0.281 4.918 4.640 -0.004 0.000 0.221 133 D C 0.950 177.249 176.300 -0.001 0.000 1.156 133 D CA -0.032 53.969 54.000 0.001 0.000 0.896 133 D CB 0.866 41.666 40.800 0.002 0.000 1.028 133 D HN 0.411 nan 8.370 nan 0.000 0.509 134 I N 2.578 123.146 120.570 -0.003 0.000 2.076 134 I HA -0.319 3.848 4.170 -0.004 0.000 0.237 134 I C 1.774 177.886 176.117 -0.008 0.000 1.059 134 I CA 0.968 62.265 61.300 -0.006 0.000 1.317 134 I CB -0.040 37.956 38.000 -0.007 0.000 1.037 134 I HN 0.329 nan 8.210 nan 0.000 0.398 135 D N 1.142 121.538 120.400 -0.007 0.000 2.204 135 D HA -0.295 4.343 4.640 -0.004 0.000 0.189 135 D C 2.182 178.479 176.300 -0.005 0.000 1.006 135 D CA 2.028 56.024 54.000 -0.006 0.000 0.855 135 D CB -0.555 40.243 40.800 -0.003 0.000 0.946 135 D HN 0.446 nan 8.370 nan 0.000 0.448 136 A N 0.351 123.170 122.820 -0.003 0.000 1.948 136 A HA -0.191 4.127 4.320 -0.004 0.000 0.220 136 A C 2.176 179.758 177.584 -0.003 0.000 1.177 136 A CA 1.442 53.478 52.037 -0.002 0.000 0.636 136 A CB -0.735 18.265 19.000 0.000 0.000 0.815 136 A HN 0.257 nan 8.150 nan 0.000 0.449 137 L N -0.359 120.861 121.223 -0.005 0.000 2.027 137 L HA -0.019 4.318 4.340 -0.004 0.000 0.206 137 L C 2.740 179.602 176.870 -0.013 0.000 1.074 137 L CA 2.184 57.020 54.840 -0.006 0.000 0.745 137 L CB -1.039 41.017 42.059 -0.006 0.000 0.898 137 L HN 0.353 nan 8.230 nan 0.000 0.433 138 A N -0.493 122.316 122.820 -0.018 0.000 1.917 138 A HA -0.184 4.133 4.320 -0.004 0.000 0.219 138 A C 2.435 180.009 177.584 -0.016 0.000 1.182 138 A CA 2.076 54.097 52.037 -0.026 0.000 0.633 138 A CB -1.171 17.811 19.000 -0.029 0.000 0.819 138 A HN 0.582 nan 8.150 nan 0.000 0.448 139 A N -0.669 122.145 122.820 -0.009 0.000 1.930 139 A HA -0.114 4.203 4.320 -0.004 0.000 0.217 139 A C 2.209 179.791 177.584 -0.003 0.000 1.175 139 A CA 1.349 53.384 52.037 -0.003 0.000 0.627 139 A CB -0.358 18.642 19.000 -0.001 0.000 0.815 139 A HN 0.423 nan 8.150 nan 0.000 0.443 140 R N -0.292 120.205 120.500 -0.005 0.000 2.090 140 R HA 0.080 4.417 4.340 -0.004 0.000 0.228 140 R C 1.913 178.208 176.300 -0.010 0.000 1.110 140 R CA 0.996 57.093 56.100 -0.006 0.000 0.973 140 R CB -0.849 29.449 30.300 -0.005 0.000 0.869 140 R HN 0.569 nan 8.270 nan 0.000 0.440 141 L N -0.470 120.744 121.223 -0.014 0.000 2.240 141 L HA 0.116 4.454 4.340 -0.004 0.000 0.211 141 L C 1.218 178.080 176.870 -0.015 0.000 1.106 141 L CA 0.855 55.684 54.840 -0.019 0.000 0.793 141 L CB -0.322 41.720 42.059 -0.027 0.000 0.927 141 L HN 0.396 nan 8.230 nan 0.000 0.446 142 G N 0.281 109.075 108.800 -0.010 0.000 2.137 142 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.237 142 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.237 142 G C 0.051 174.955 174.900 0.006 0.000 1.002 142 G CA -0.026 45.077 45.100 0.005 0.000 0.702 142 G HN 0.512 nan 8.290 nan 0.000 0.515 143 C N -3.142 116.127 119.300 -0.052 0.000 3.170 143 C HA 0.844 5.301 4.460 -0.004 0.000 0.319 143 C C -2.448 172.410 174.990 -0.220 0.000 1.260 143 C CA -1.988 56.933 59.018 -0.161 0.000 1.374 143 C CB 1.394 29.055 27.740 -0.132 0.000 1.739 143 C HN 0.168 nan 8.230 nan 0.000 0.479 144 P HA 0.308 nan 4.420 nan 0.000 0.267 144 P C -0.802 176.414 177.300 -0.141 0.000 1.201 144 P CA 0.069 63.032 63.100 -0.229 0.000 0.775 144 P CB 0.404 31.948 31.700 -0.261 0.000 0.854 145 V N 4.265 124.128 119.914 -0.084 0.000 2.524 145 V HA 0.305 4.423 4.120 -0.004 0.000 0.297 145 V C -0.422 175.648 176.094 -0.040 0.000 1.035 145 V CA -0.423 61.843 62.300 -0.056 0.000 0.867 145 V CB 1.629 33.428 31.823 -0.041 0.000 1.004 145 V HN 0.345 nan 8.190 nan 0.000 0.426 146 I N 7.363 127.913 120.570 -0.034 0.000 2.389 146 I HA 0.429 4.596 4.170 -0.004 0.000 0.288 146 I C -2.325 173.780 176.117 -0.019 0.000 0.999 146 I CA -2.597 58.688 61.300 -0.025 0.000 1.129 146 I CB 2.319 40.304 38.000 -0.024 0.000 1.288 146 I HN 0.375 nan 8.210 nan 0.000 0.444 147 P HA 0.303 nan 4.420 nan 0.000 0.271 147 P C -0.947 176.345 177.300 -0.014 0.000 1.226 147 P CA -0.271 62.822 63.100 -0.012 0.000 0.765 147 P CB 1.293 32.988 31.700 -0.009 0.000 0.835 148 L N 3.887 125.103 121.223 -0.012 0.000 2.381 148 L HA 0.503 4.841 4.340 -0.004 0.000 0.268 148 L C -0.122 176.742 176.870 -0.011 0.000 0.997 148 L CA -0.817 54.014 54.840 -0.015 0.000 0.818 148 L CB 2.483 44.531 42.059 -0.018 0.000 1.310 148 L HN 0.205 nan 8.230 nan 0.000 0.416 149 V N 0.731 120.637 119.914 -0.013 0.000 2.340 149 V HA 0.363 4.481 4.120 -0.004 0.000 0.277 149 V C 0.576 176.662 176.094 -0.013 0.000 1.017 149 V CA 0.057 62.351 62.300 -0.010 0.000 0.820 149 V CB 1.288 33.107 31.823 -0.007 0.000 1.028 149 V HN 0.806 nan 8.190 nan 0.000 0.436 150 S N 3.470 119.162 115.700 -0.012 0.000 2.419 150 S HA -0.166 4.301 4.470 -0.004 0.000 0.233 150 S C 1.989 176.581 174.600 -0.014 0.000 1.016 150 S CA 2.082 60.272 58.200 -0.016 0.000 0.974 150 S CB -0.225 62.969 63.200 -0.010 0.000 0.786 150 S HN 1.103 nan 8.310 nan 0.000 0.492 151 T N 0.723 115.272 114.554 -0.008 0.000 2.708 151 T HA -0.110 4.237 4.350 -0.004 0.000 0.266 151 T C 2.042 176.736 174.700 -0.010 0.000 1.037 151 T CA 1.490 63.587 62.100 -0.006 0.000 1.146 151 T CB -0.634 68.233 68.868 -0.002 0.000 0.865 151 T HN 0.481 nan 8.240 nan 0.000 0.435 152 R N 1.120 121.613 120.500 -0.011 0.000 2.161 152 R HA 0.540 4.878 4.340 -0.004 0.000 0.213 152 R C 2.318 178.606 176.300 -0.020 0.000 1.055 152 R CA 1.353 57.445 56.100 -0.013 0.000 0.996 152 R CB -1.357 28.936 30.300 -0.011 0.000 0.901 152 R HN 1.301 nan 8.270 nan 0.000 0.456 153 G N -3.140 105.644 108.800 -0.025 0.000 2.144 153 G HA2 0.183 4.140 3.960 -0.004 0.000 0.218 153 G HA3 0.183 4.140 3.960 -0.004 0.000 0.218 153 G C 0.398 175.277 174.900 -0.036 0.000 0.988 153 G CA 0.640 45.718 45.100 -0.037 0.000 0.659 153 G HN 1.274 nan 8.290 nan 0.000 0.522 154 R N 0.195 120.679 120.500 -0.027 0.000 2.216 154 R HA 0.790 5.128 4.340 -0.004 0.000 0.332 154 R C 1.606 177.890 176.300 -0.027 0.000 1.056 154 R CA 1.078 57.163 56.100 -0.024 0.000 0.901 154 R CB 0.450 30.740 30.300 -0.016 0.000 1.039 154 R HN 2.179 nan 8.270 nan 0.000 0.456 155 G N 1.058 109.840 108.800 -0.029 0.000 2.192 155 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.193 155 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.193 155 G C 1.174 176.049 174.900 -0.042 0.000 0.999 155 G CA 0.263 45.346 45.100 -0.029 0.000 0.659 155 G HN 0.569 nan 8.290 nan 0.000 0.503 156 I N 1.078 121.613 120.570 -0.058 0.000 2.208 156 I HA -0.151 4.017 4.170 -0.004 0.000 0.245 156 I C 2.590 178.662 176.117 -0.075 0.000 1.097 156 I CA 1.948 63.193 61.300 -0.091 0.000 1.363 156 I CB -0.452 37.475 38.000 -0.121 0.000 1.051 156 I HN 0.225 nan 8.210 nan 0.000 0.413 157 E N 1.020 121.192 120.200 -0.047 0.000 2.077 157 E HA -0.158 4.189 4.350 -0.004 0.000 0.193 157 E C 2.287 178.884 176.600 -0.005 0.000 0.989 157 E CA 1.424 57.811 56.400 -0.021 0.000 0.800 157 E CB -0.253 29.440 29.700 -0.013 0.000 0.746 157 E HN 0.496 nan 8.360 nan 0.000 0.452 158 A N 1.187 124.001 122.820 -0.010 0.000 1.968 158 A HA -0.096 4.221 4.320 -0.004 0.000 0.217 158 A C 2.212 179.798 177.584 0.003 0.000 1.169 158 A CA 0.875 52.912 52.037 -0.000 0.000 0.638 158 A CB -0.452 18.545 19.000 -0.005 0.000 0.812 158 A HN 0.228 nan 8.150 nan 0.000 0.446 159 L N 0.044 121.261 121.223 -0.011 0.000 2.046 159 L HA -0.146 4.191 4.340 -0.004 0.000 0.208 159 L C 2.121 179.008 176.870 0.028 0.000 1.077 159 L CA 2.205 57.041 54.840 -0.006 0.000 0.747 159 L CB -0.478 41.561 42.059 -0.034 0.000 0.896 159 L HN 0.348 nan 8.230 nan 0.000 0.432 160 K N -0.519 119.903 120.400 0.036 0.000 2.031 160 K HA -0.080 4.238 4.320 -0.004 0.000 0.205 160 K C 2.110 178.775 176.600 0.107 0.000 1.049 160 K CA 1.690 58.044 56.287 0.112 0.000 0.939 160 K CB -0.315 32.261 32.500 0.128 0.000 0.717 160 K HN 0.309 nan 8.250 nan 0.000 0.438 161 I N 1.729 122.342 120.570 0.072 0.000 2.118 161 I HA -0.360 3.808 4.170 -0.004 0.000 0.241 161 I C 2.597 178.757 176.117 0.071 0.000 1.070 161 I CA 1.422 62.764 61.300 0.068 0.000 1.327 161 I CB -0.562 37.466 38.000 0.046 0.000 1.034 161 I HN 0.170 nan 8.210 nan 0.000 0.405 162 A N 1.045 123.897 122.820 0.054 0.000 1.881 162 A HA -0.268 4.050 4.320 -0.004 0.000 0.219 162 A C 2.332 179.962 177.584 0.077 0.000 1.215 162 A CA 2.066 54.132 52.037 0.049 0.000 0.648 162 A CB -1.237 17.770 19.000 0.012 0.000 0.832 162 A HN 0.428 nan 8.150 nan 0.000 0.455 163 L N -0.806 120.461 121.223 0.074 0.000 2.051 163 L HA -0.270 4.067 4.340 -0.004 0.000 0.214 163 L C 2.351 179.240 176.870 0.033 0.000 1.076 163 L CA 1.856 56.733 54.840 0.060 0.000 0.758 163 L CB -0.820 41.286 42.059 0.078 0.000 0.890 163 L HN 0.431 nan 8.230 nan 0.000 0.433 164 D N -0.189 120.265 120.400 0.091 0.000 2.149 164 D HA -0.175 4.462 4.640 -0.004 0.000 0.198 164 D C 2.338 178.720 176.300 0.137 0.000 0.990 164 D CA 1.392 55.492 54.000 0.165 0.000 0.839 164 D CB 0.061 40.965 40.800 0.173 0.000 0.948 164 D HN 0.328 nan 8.370 nan 0.000 0.460 165 R N -1.125 119.439 120.500 0.107 0.000 2.206 165 R HA 0.054 4.391 4.340 -0.004 0.000 0.198 165 R C 0.754 177.118 176.300 0.108 0.000 0.986 165 R CA -0.162 55.998 56.100 0.099 0.000 1.029 165 R CB 0.149 30.500 30.300 0.086 0.000 0.966 165 R HN 0.143 nan 8.270 nan 0.000 0.487 166 H N 0.656 119.730 119.070 0.008 0.000 2.683 166 H HA 0.084 4.638 4.556 -0.002 0.000 0.339 166 H C 0.698 176.019 175.328 -0.012 0.000 1.081 166 H CA 0.511 56.558 56.048 -0.002 0.000 1.432 166 H CB 0.878 30.636 29.762 -0.006 0.000 1.462 166 H HN -0.039 nan 8.280 nan 0.000 0.557 167 Q N 3.095 122.555 119.800 -0.568 0.000 2.586 167 Q HA 0.357 4.694 4.340 -0.004 0.000 0.243 167 Q C -0.402 175.327 176.000 -0.452 0.000 0.846 167 Q CA 0.481 56.070 55.803 -0.357 0.000 0.959 167 Q CB 0.942 29.554 28.738 -0.209 0.000 1.227 167 Q HN 0.601 nan 8.270 nan 0.000 0.611 168 A N 1.861 124.304 122.820 -0.629 0.000 2.465 168 A HA 0.491 4.809 4.320 -0.004 0.000 0.292 168 A C -0.969 176.489 177.584 -0.210 0.000 1.041 168 A CA -0.810 51.035 52.037 -0.321 0.000 0.718 168 A CB 0.831 19.739 19.000 -0.153 0.000 1.266 168 A HN 0.040 nan 8.150 nan 0.000 0.403 169 N N 1.178 119.908 118.700 0.051 0.000 2.395 169 N HA 0.092 4.829 4.740 -0.004 0.000 0.246 169 N C 0.381 175.942 175.510 0.085 0.000 1.246 169 N CA 0.415 53.581 53.050 0.192 0.000 0.879 169 N CB 0.386 38.948 38.487 0.124 0.000 1.098 169 N HN 0.550 nan 8.380 nan 0.000 0.444 170 S N 0.504 116.257 115.700 0.088 0.000 2.549 170 S HA -0.054 4.413 4.470 -0.004 0.000 0.283 170 S C 0.157 174.773 174.600 0.026 0.000 1.320 170 S CA -0.327 57.900 58.200 0.045 0.000 1.058 170 S CB 0.279 63.503 63.200 0.039 0.000 0.882 170 S HN 0.402 nan 8.310 nan 0.000 0.498 171 D N 3.218 123.628 120.400 0.016 0.000 2.344 171 D HA 0.240 4.877 4.640 -0.004 0.000 0.253 171 D C -0.717 175.591 176.300 0.013 0.000 1.255 171 D CA 0.162 54.169 54.000 0.012 0.000 0.894 171 D CB -0.060 40.744 40.800 0.007 0.000 1.067 171 D HN 0.321 nan 8.370 nan 0.000 0.492 172 L N 2.453 123.684 121.223 0.014 0.000 2.362 172 L HA 0.463 4.800 4.340 -0.004 0.000 0.271 172 L C 0.571 177.451 176.870 0.016 0.000 1.002 172 L CA -0.990 53.858 54.840 0.012 0.000 0.818 172 L CB 2.037 44.101 42.059 0.008 0.000 1.298 172 L HN 0.394 nan 8.230 nan 0.000 0.420 173 E N 3.864 124.072 120.200 0.013 0.000 1.861 173 E HA 0.262 4.609 4.350 -0.004 0.000 0.263 173 E C 0.434 177.033 176.600 -0.001 0.000 1.137 173 E CA -0.168 56.241 56.400 0.016 0.000 0.944 173 E CB 0.220 29.930 29.700 0.016 0.000 1.092 173 E HN 0.624 nan 8.360 nan 0.000 0.420 174 L N 0.784 122.006 121.223 -0.003 0.000 2.102 174 L HA 0.103 4.441 4.340 -0.004 0.000 0.202 174 L C 0.451 177.275 176.870 -0.078 0.000 1.076 174 L CA 0.935 55.758 54.840 -0.028 0.000 0.761 174 L CB 0.417 42.465 42.059 -0.018 0.000 0.921 174 L HN 0.403 nan 8.230 nan 0.000 0.444 175 V N -0.684 119.160 119.914 -0.118 0.000 2.495 175 V HA 0.329 4.446 4.120 -0.004 0.000 0.298 175 V C 0.235 176.141 176.094 -0.313 0.000 1.031 175 V CA -0.646 61.469 62.300 -0.308 0.000 0.871 175 V CB 0.979 32.416 31.823 -0.642 0.000 0.988 175 V HN 0.385 nan 8.190 nan 0.000 0.432 176 H N 4.052 122.966 119.070 -0.261 0.000 2.969 176 H HA 0.605 5.159 4.556 -0.004 0.000 0.269 176 H C -0.793 174.441 175.328 -0.157 0.000 1.223 176 H CA -0.290 55.678 56.048 -0.134 0.000 1.400 176 H CB -0.219 29.505 29.762 -0.064 0.000 1.500 176 H HN 0.657 nan 8.280 nan 0.000 0.486 177 Y N 2.682 122.992 120.300 0.016 0.000 2.320 177 Y HA 0.353 4.900 4.550 -0.004 0.000 0.324 177 Y C -1.879 174.023 175.900 0.003 0.000 1.190 177 Y CA -2.594 55.516 58.100 0.017 0.000 1.215 177 Y CB 1.247 39.715 38.460 0.014 0.000 1.221 177 Y HN 0.548 nan 8.280 nan 0.000 0.486 178 P HA 0.038 nan 4.420 nan 0.000 0.271 178 P C 0.413 177.745 177.300 0.053 0.000 1.216 178 P CA -0.293 62.841 63.100 0.057 0.000 0.776 178 P CB 0.917 32.603 31.700 -0.024 0.000 0.881 179 Q N 3.218 123.036 119.800 0.029 0.000 2.096 179 Q HA -0.178 4.160 4.340 -0.004 0.000 0.208 179 Q C -0.707 175.297 176.000 0.005 0.000 0.993 179 Q CA 2.559 58.374 55.803 0.021 0.000 0.862 179 Q CB -2.038 26.706 28.738 0.010 0.000 0.915 179 Q HN 0.453 nan 8.270 nan 0.000 0.416 180 P HA -0.114 nan 4.420 nan 0.000 0.219 180 P C 1.344 178.634 177.300 -0.017 0.000 1.146 180 P CA 1.029 64.121 63.100 -0.013 0.000 0.808 180 P CB -0.173 31.515 31.700 -0.021 0.000 0.779 181 L N -1.923 119.293 121.223 -0.012 0.000 2.109 181 L HA -0.099 4.238 4.340 -0.004 0.000 0.207 181 L C 2.430 179.261 176.870 -0.064 0.000 1.086 181 L CA 1.012 55.833 54.840 -0.032 0.000 0.760 181 L CB -0.789 41.261 42.059 -0.014 0.000 0.910 181 L HN -0.061 nan 8.230 nan 0.000 0.437 182 L N -0.589 120.608 121.223 -0.043 0.000 2.005 182 L HA -0.206 4.131 4.340 -0.004 0.000 0.207 182 L C 2.861 179.707 176.870 -0.040 0.000 1.072 182 L CA 1.185 55.993 54.840 -0.053 0.000 0.744 182 L CB -0.546 41.511 42.059 -0.003 0.000 0.895 182 L HN 0.248 nan 8.230 nan 0.000 0.433 183 R N 0.226 120.712 120.500 -0.023 0.000 2.112 183 R HA -0.220 4.117 4.340 -0.004 0.000 0.242 183 R C 2.152 178.436 176.300 -0.025 0.000 1.137 183 R CA 1.901 57.990 56.100 -0.018 0.000 0.944 183 R CB -0.148 30.145 30.300 -0.012 0.000 0.857 183 R HN 0.326 nan 8.270 nan 0.000 0.435 184 E N 0.270 120.451 120.200 -0.032 0.000 2.072 184 E HA -0.124 4.224 4.350 -0.004 0.000 0.191 184 E C 1.913 178.483 176.600 -0.049 0.000 0.985 184 E CA 1.265 57.643 56.400 -0.036 0.000 0.801 184 E CB -0.393 29.286 29.700 -0.035 0.000 0.750 184 E HN 0.498 nan 8.360 nan 0.000 0.452 185 A N 1.753 124.530 122.820 -0.072 0.000 2.019 185 A HA -0.188 4.129 4.320 -0.004 0.000 0.219 185 A C 1.587 179.136 177.584 -0.059 0.000 1.164 185 A CA 1.783 53.767 52.037 -0.089 0.000 0.644 185 A CB -0.272 18.640 19.000 -0.146 0.000 0.805 185 A HN 0.073 nan 8.150 nan 0.000 0.449 186 D N -0.369 120.006 120.400 -0.042 0.000 2.183 186 D HA 0.041 4.679 4.640 -0.004 0.000 0.205 186 D C 2.374 178.663 176.300 -0.018 0.000 0.962 186 D CA 1.307 55.292 54.000 -0.024 0.000 0.849 186 D CB -0.910 39.881 40.800 -0.015 0.000 0.978 186 D HN 0.338 nan 8.370 nan 0.000 0.488 187 L N 1.002 122.213 121.223 -0.020 0.000 1.978 187 L HA -0.181 4.157 4.340 -0.004 0.000 0.218 187 L C 2.721 179.582 176.870 -0.016 0.000 1.075 187 L CA 1.928 56.759 54.840 -0.015 0.000 0.767 187 L CB -1.916 40.133 42.059 -0.016 0.000 0.890 187 L HN 0.105 nan 8.230 nan 0.000 0.434 188 L N -0.449 120.760 121.223 -0.023 0.000 2.083 188 L HA -0.143 4.194 4.340 -0.004 0.000 0.209 188 L C 3.186 180.047 176.870 -0.015 0.000 1.083 188 L CA 1.172 55.999 54.840 -0.022 0.000 0.752 188 L CB -0.807 41.230 42.059 -0.037 0.000 0.899 188 L HN 0.572 nan 8.230 nan 0.000 0.433 189 A N -0.090 122.720 122.820 -0.017 0.000 1.908 189 A HA -0.276 4.041 4.320 -0.004 0.000 0.218 189 A C 2.377 179.963 177.584 0.002 0.000 1.181 189 A CA 2.224 54.258 52.037 -0.005 0.000 0.627 189 A CB -0.854 18.142 19.000 -0.006 0.000 0.818 189 A HN 0.480 nan 8.150 nan 0.000 0.445 190 Q N -2.371 117.429 119.800 -0.001 0.000 2.444 190 Q HA 0.345 4.682 4.340 -0.004 0.000 0.206 190 Q C 1.465 177.467 176.000 0.004 0.000 0.948 190 Q CA 1.441 57.245 55.803 0.002 0.000 0.946 190 Q CB -1.068 27.670 28.738 0.000 0.000 1.027 190 Q HN 1.099 nan 8.270 nan 0.000 0.513 191 Q N -0.296 119.506 119.800 0.004 0.000 2.263 191 Q HA 0.736 5.074 4.340 -0.004 0.000 0.337 191 Q C 0.162 176.169 176.000 0.011 0.000 0.906 191 Q CA -0.204 55.602 55.803 0.005 0.000 1.124 191 Q CB -0.231 28.508 28.738 0.002 0.000 1.255 191 Q HN 0.714 nan 8.270 nan 0.000 0.435 192 M N -0.595 119.015 119.600 0.016 0.000 2.704 192 M HA 0.720 5.197 4.480 -0.004 0.000 0.284 192 M C 0.231 176.547 176.300 0.028 0.000 1.275 192 M CA -0.931 54.385 55.300 0.027 0.000 0.811 192 M CB 2.209 34.830 32.600 0.035 0.000 1.741 192 M HN 0.351 nan 8.290 nan 0.000 0.458 193 S N 0.579 116.302 115.700 0.038 0.000 2.515 193 S HA 0.428 4.896 4.470 -0.004 0.000 0.285 193 S C 1.002 175.618 174.600 0.026 0.000 1.265 193 S CA 0.150 58.370 58.200 0.034 0.000 1.079 193 S CB 0.120 63.348 63.200 0.046 0.000 0.877 193 S HN 0.729 nan 8.310 nan 0.000 0.493 194 A N 2.487 125.318 122.820 0.018 0.000 2.125 194 A HA -0.103 4.214 4.320 -0.004 0.000 0.219 194 A C 2.088 179.678 177.584 0.009 0.000 1.156 194 A CA 1.574 53.619 52.037 0.012 0.000 0.671 194 A CB -0.513 18.492 19.000 0.009 0.000 0.794 194 A HN 0.969 nan 8.150 nan 0.000 0.459 195 Q N -0.049 119.757 119.800 0.011 0.000 2.124 195 Q HA -0.018 4.319 4.340 -0.004 0.000 0.202 195 Q C 0.475 176.476 176.000 0.001 0.000 0.977 195 Q CA 0.761 56.567 55.803 0.006 0.000 0.850 195 Q CB -0.661 28.082 28.738 0.010 0.000 0.901 195 Q HN 0.592 nan 8.270 nan 0.000 0.429 196 I N 3.773 124.348 120.570 0.009 0.000 2.587 196 I HA 0.102 4.270 4.170 -0.004 0.000 0.284 196 I C -2.086 174.030 176.117 -0.002 0.000 1.134 196 I CA -2.056 59.245 61.300 0.001 0.000 1.410 196 I CB 0.282 38.293 38.000 0.019 0.000 1.392 196 I HN 0.018 nan 8.210 nan 0.000 0.545 197 P HA 0.116 nan 4.420 nan 0.000 0.272 197 P C -2.039 175.261 177.300 0.000 0.000 1.223 197 P CA -1.212 61.881 63.100 -0.012 0.000 0.784 197 P CB 0.030 31.715 31.700 -0.025 0.000 0.923 198 P HA -0.185 nan 4.420 nan 0.000 0.217 198 P C 1.412 178.725 177.300 0.022 0.000 1.151 198 P CA 1.805 64.912 63.100 0.012 0.000 0.849 198 P CB -0.050 31.654 31.700 0.007 0.000 0.787 199 R N -0.635 119.876 120.500 0.019 0.000 2.066 199 R HA -0.102 4.235 4.340 -0.004 0.000 0.232 199 R C 2.474 178.817 176.300 0.073 0.000 1.131 199 R CA 1.299 57.421 56.100 0.035 0.000 0.955 199 R CB -0.622 29.683 30.300 0.008 0.000 0.851 199 R HN 0.354 nan 8.270 nan 0.000 0.432 200 Q N -0.136 119.691 119.800 0.046 0.000 2.224 200 Q HA -0.080 4.258 4.340 -0.004 0.000 0.203 200 Q C 2.093 178.187 176.000 0.157 0.000 0.970 200 Q CA 0.899 56.758 55.803 0.092 0.000 0.865 200 Q CB 0.077 28.813 28.738 -0.004 0.000 0.922 200 Q HN 0.264 nan 8.270 nan 0.000 0.445 201 R N 0.088 120.638 120.500 0.083 0.000 2.062 201 R HA -0.086 4.252 4.340 -0.004 0.000 0.229 201 R C 2.669 178.999 176.300 0.051 0.000 1.128 201 R CA 1.378 57.515 56.100 0.061 0.000 0.960 201 R CB -0.435 29.886 30.300 0.034 0.000 0.855 201 R HN 0.187 nan 8.270 nan 0.000 0.432 202 R N 0.945 121.476 120.500 0.052 0.000 2.088 202 R HA -0.215 4.122 4.340 -0.004 0.000 0.232 202 R C 1.757 178.065 176.300 0.014 0.000 1.136 202 R CA 2.029 58.142 56.100 0.021 0.000 0.926 202 R CB -2.194 28.123 30.300 0.029 0.000 0.837 202 R HN 0.536 nan 8.270 nan 0.000 0.429 203 W N 1.157 122.408 121.300 -0.081 0.000 2.280 203 W HA -0.297 4.361 4.660 -0.004 0.000 0.332 203 W C 2.038 178.507 176.519 -0.082 0.000 1.300 203 W CA 2.665 59.958 57.345 -0.088 0.000 1.274 203 W CB -0.604 28.817 29.460 -0.067 0.000 1.141 203 W HN 0.280 nan 8.180 nan 0.000 0.474 204 L N 0.322 121.489 121.223 -0.094 0.000 2.131 204 L HA -0.108 4.230 4.340 -0.004 0.000 0.210 204 L C 2.736 179.456 176.870 -0.250 0.000 1.092 204 L CA 1.472 56.146 54.840 -0.277 0.000 0.759 204 L CB -1.545 40.494 42.059 -0.033 0.000 0.903 204 L HN 0.275 nan 8.230 nan 0.000 0.435 205 G N 0.078 108.780 108.800 -0.163 0.000 2.414 205 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.215 205 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.215 205 G C 1.603 176.375 174.900 -0.212 0.000 1.188 205 G CA 0.481 45.494 45.100 -0.146 0.000 0.783 205 G HN 0.217 nan 8.290 nan 0.000 0.537 206 L N 0.096 121.151 121.223 -0.281 0.000 2.151 206 L HA -0.223 4.115 4.340 -0.004 0.000 0.215 206 L C 3.217 179.874 176.870 -0.355 0.000 1.084 206 L CA 1.302 55.930 54.840 -0.354 0.000 0.764 206 L CB -0.228 41.543 42.059 -0.480 0.000 0.891 206 L HN 0.261 nan 8.230 nan 0.000 0.435 207 Q N -1.026 118.497 119.800 -0.461 0.000 2.062 207 Q HA -0.099 4.239 4.340 -0.004 0.000 0.196 207 Q C 2.262 178.117 176.000 -0.242 0.000 0.967 207 Q CA 1.203 56.739 55.803 -0.444 0.000 0.832 207 Q CB -0.203 28.115 28.738 -0.699 0.000 0.899 207 Q HN 0.531 nan 8.270 nan 0.000 0.442 208 M N 0.574 120.055 119.600 -0.199 0.000 2.151 208 M HA -0.266 4.211 4.480 -0.004 0.000 0.256 208 M C 2.314 178.556 176.300 -0.097 0.000 1.072 208 M CA 1.725 56.956 55.300 -0.115 0.000 1.090 208 M CB -0.716 31.828 32.600 -0.092 0.000 1.294 208 M HN 0.156 nan 8.290 nan 0.000 0.415 209 L N -0.630 120.528 121.223 -0.110 0.000 2.081 209 L HA -0.242 4.096 4.340 -0.004 0.000 0.212 209 L C 2.453 179.289 176.870 -0.057 0.000 1.080 209 L CA 1.421 56.215 54.840 -0.077 0.000 0.754 209 L CB -0.721 41.285 42.059 -0.088 0.000 0.893 209 L HN 0.445 nan 8.230 nan 0.000 0.433 210 E N -0.515 119.639 120.200 -0.077 0.000 2.208 210 E HA -0.114 4.234 4.350 -0.004 0.000 0.193 210 E C 1.484 178.067 176.600 -0.029 0.000 0.988 210 E CA 0.834 57.208 56.400 -0.044 0.000 0.828 210 E CB 0.221 29.887 29.700 -0.057 0.000 0.763 210 E HN 0.528 nan 8.360 nan 0.000 0.478 211 G N 1.513 110.288 108.800 -0.043 0.000 2.318 211 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.172 211 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.172 211 G C -0.152 174.732 174.900 -0.027 0.000 1.002 211 G CA -0.044 45.041 45.100 -0.026 0.000 0.697 211 G HN 0.395 nan 8.290 nan 0.000 0.483 212 D N 0.503 120.875 120.400 -0.048 0.000 2.586 212 D HA 0.425 5.063 4.640 -0.004 0.000 0.234 212 D C 2.075 178.366 176.300 -0.014 0.000 1.132 212 D CA 1.216 55.195 54.000 -0.036 0.000 0.860 212 D CB 0.451 41.205 40.800 -0.077 0.000 1.159 212 D HN 0.875 nan 8.370 nan 0.000 0.490 213 I N 2.859 123.432 120.570 0.005 0.000 2.202 213 I HA -0.079 4.088 4.170 -0.004 0.000 0.242 213 I C 2.127 178.256 176.117 0.020 0.000 1.091 213 I CA 2.344 63.650 61.300 0.010 0.000 1.368 213 I CB -1.882 36.126 38.000 0.013 0.000 1.058 213 I HN 0.694 nan 8.210 nan 0.000 0.410 214 Y N -0.931 119.396 120.300 0.045 0.000 2.625 214 Y HA 0.524 5.072 4.550 -0.004 0.000 0.285 214 Y C 2.400 178.378 175.900 0.129 0.000 1.168 214 Y CA 1.051 59.191 58.100 0.067 0.000 1.250 214 Y CB 0.141 38.652 38.460 0.085 0.000 1.130 214 Y HN 0.469 nan 8.280 nan 0.000 0.526 215 S N -0.599 115.165 115.700 0.106 0.000 2.502 215 S HA 0.112 4.579 4.470 -0.004 0.000 0.228 215 S C 2.638 177.315 174.600 0.128 0.000 1.061 215 S CA 1.230 59.525 58.200 0.157 0.000 0.935 215 S CB -0.142 63.061 63.200 0.006 0.000 0.809 215 S HN 0.830 nan 8.310 nan 0.000 0.510 216 R N 1.325 121.852 120.500 0.045 0.000 2.140 216 R HA -0.032 4.306 4.340 -0.004 0.000 0.250 216 R C 2.293 178.597 176.300 0.007 0.000 1.150 216 R CA 2.272 58.383 56.100 0.018 0.000 0.966 216 R CB -1.849 28.451 30.300 -0.001 0.000 0.869 216 R HN 0.554 nan 8.270 nan 0.000 0.445 217 A N -1.008 121.792 122.820 -0.034 0.000 2.178 217 A HA 0.061 4.378 4.320 -0.004 0.000 0.218 217 A C 1.977 179.430 177.584 -0.219 0.000 1.157 217 A CA 1.256 53.206 52.037 -0.146 0.000 0.689 217 A CB -0.412 18.448 19.000 -0.234 0.000 0.787 217 A HN 0.750 nan 8.150 nan 0.000 0.465 218 Y N -1.559 118.761 120.300 0.033 0.000 2.462 218 Y HA 0.341 4.888 4.550 -0.004 0.000 0.261 218 Y C 2.445 178.358 175.900 0.021 0.000 1.146 218 Y CA 0.199 58.320 58.100 0.034 0.000 1.283 218 Y CB -0.006 38.484 38.460 0.050 0.000 1.090 218 Y HN 0.295 nan 8.280 nan 0.000 0.526 219 A N -0.122 122.776 122.820 0.130 0.000 1.898 219 A HA 0.252 4.570 4.320 -0.004 0.000 0.214 219 A C 2.325 179.941 177.584 0.053 0.000 1.183 219 A CA 1.397 53.484 52.037 0.084 0.000 0.622 219 A CB -1.094 17.934 19.000 0.047 0.000 0.824 219 A HN 0.564 nan 8.150 nan 0.000 0.444 220 G N -2.432 106.388 108.800 0.034 0.000 2.212 220 G HA2 -0.076 3.881 3.960 -0.004 0.000 0.266 220 G HA3 -0.076 3.881 3.960 -0.004 0.000 0.266 220 G C 0.318 175.226 174.900 0.012 0.000 0.978 220 G CA 1.239 46.351 45.100 0.020 0.000 0.632 220 G HN 1.649 nan 8.290 nan 0.000 0.537 221 D N -1.028 119.379 120.400 0.012 0.000 2.714 221 D HA 0.881 5.519 4.640 -0.004 0.000 0.264 221 D C 0.662 176.963 176.300 0.001 0.000 1.231 221 D CA 1.072 55.075 54.000 0.005 0.000 0.802 221 D CB 0.077 40.880 40.800 0.004 0.000 1.319 221 D HN 1.308 nan 8.370 nan 0.000 0.528 222 A N -0.337 122.483 122.820 -0.001 0.000 2.252 222 A HA 0.608 4.925 4.320 -0.004 0.000 0.213 222 A C 2.546 180.126 177.584 -0.007 0.000 1.188 222 A CA 1.536 53.570 52.037 -0.005 0.000 0.863 222 A CB 0.083 19.079 19.000 -0.005 0.000 0.893 222 A HN 1.357 nan 8.150 nan 0.000 0.495 223 A N 0.073 122.890 122.820 -0.005 0.000 2.054 223 A HA -0.115 4.202 4.320 -0.004 0.000 0.223 223 A C 1.654 179.235 177.584 -0.006 0.000 1.169 223 A CA 2.448 54.482 52.037 -0.005 0.000 0.655 223 A CB -1.017 17.981 19.000 -0.004 0.000 0.812 223 A HN 0.759 nan 8.150 nan 0.000 0.462 224 D N -2.039 118.358 120.400 -0.006 0.000 2.395 224 D HA 0.428 5.065 4.640 -0.004 0.000 0.213 224 D C 1.740 178.034 176.300 -0.011 0.000 1.110 224 D CA 1.279 55.275 54.000 -0.008 0.000 0.835 224 D CB -0.584 40.213 40.800 -0.006 0.000 0.965 224 D HN 0.734 nan 8.370 nan 0.000 0.505 225 K N 0.303 120.696 120.400 -0.013 0.000 2.103 225 K HA 0.181 4.498 4.320 -0.004 0.000 0.204 225 K C 2.096 178.687 176.600 -0.014 0.000 1.052 225 K CA 0.683 56.960 56.287 -0.017 0.000 0.945 225 K CB -0.798 31.690 32.500 -0.020 0.000 0.722 225 K HN 0.301 nan 8.250 nan 0.000 0.443 226 L N 1.743 122.959 121.223 -0.011 0.000 2.081 226 L HA -0.219 4.119 4.340 -0.004 0.000 0.212 226 L C 2.691 179.556 176.870 -0.008 0.000 1.080 226 L CA 2.742 57.577 54.840 -0.008 0.000 0.754 226 L CB -1.462 40.593 42.059 -0.007 0.000 0.893 226 L HN 0.695 nan 8.230 nan 0.000 0.433 227 D N -0.726 119.669 120.400 -0.008 0.000 2.194 227 D HA 0.037 4.674 4.640 -0.004 0.000 0.204 227 D C 2.296 178.590 176.300 -0.009 0.000 0.964 227 D CA 1.765 55.761 54.000 -0.007 0.000 0.846 227 D CB -0.446 40.351 40.800 -0.006 0.000 0.962 227 D HN 0.241 nan 8.370 nan 0.000 0.490 228 I N 1.044 121.607 120.570 -0.012 0.000 2.151 228 I HA 0.217 4.384 4.170 -0.004 0.000 0.243 228 I C 3.052 179.162 176.117 -0.013 0.000 1.080 228 I CA 2.621 63.911 61.300 -0.016 0.000 1.339 228 I CB -1.464 36.523 38.000 -0.022 0.000 1.039 228 I HN 0.558 nan 8.210 nan 0.000 0.409 229 A N 0.026 122.839 122.820 -0.011 0.000 1.968 229 A HA 0.247 4.565 4.320 -0.004 0.000 0.217 229 A C 2.569 180.152 177.584 -0.002 0.000 1.169 229 A CA 2.617 54.651 52.037 -0.006 0.000 0.638 229 A CB -1.069 17.927 19.000 -0.006 0.000 0.812 229 A HN 1.585 nan 8.150 nan 0.000 0.446 230 L N -1.026 120.195 121.223 -0.003 0.000 2.027 230 L HA 0.248 4.585 4.340 -0.004 0.000 0.206 230 L C 2.946 179.816 176.870 -0.001 0.000 1.074 230 L CA 2.438 57.278 54.840 -0.001 0.000 0.745 230 L CB -2.170 39.888 42.059 -0.002 0.000 0.898 230 L HN 0.652 nan 8.230 nan 0.000 0.433 231 A N -0.260 122.558 122.820 -0.003 0.000 1.986 231 A HA -0.278 4.039 4.320 -0.004 0.000 0.220 231 A C 2.162 179.744 177.584 -0.003 0.000 1.171 231 A CA 1.811 53.846 52.037 -0.004 0.000 0.640 231 A CB -0.849 18.147 19.000 -0.006 0.000 0.811 231 A HN 0.760 nan 8.150 nan 0.000 0.451 232 N N -0.497 118.201 118.700 -0.002 0.000 2.457 232 N HA -0.034 4.703 4.740 -0.004 0.000 0.180 232 N C 1.854 177.368 175.510 0.007 0.000 1.050 232 N CA 1.250 54.300 53.050 0.001 0.000 0.906 232 N CB -0.364 38.126 38.487 0.005 0.000 0.968 232 N HN 0.474 nan 8.380 nan 0.000 0.445 233 L N 0.681 121.909 121.223 0.008 0.000 2.083 233 L HA -0.077 4.260 4.340 -0.004 0.000 0.209 233 L C 2.880 179.757 176.870 0.012 0.000 1.083 233 L CA 2.496 57.343 54.840 0.012 0.000 0.752 233 L CB -2.020 40.045 42.059 0.009 0.000 0.899 233 L HN 0.361 nan 8.230 nan 0.000 0.433 234 S N 0.508 116.212 115.700 0.007 0.000 2.365 234 S HA -0.301 4.167 4.470 -0.004 0.000 0.221 234 S C 1.779 176.381 174.600 0.003 0.000 1.037 234 S CA 2.081 60.284 58.200 0.005 0.000 1.060 234 S CB -0.813 62.388 63.200 0.001 0.000 0.974 234 S HN 0.806 nan 8.310 nan 0.000 0.427 235 D N 0.759 121.159 120.400 -0.001 0.000 2.089 235 D HA 0.382 5.020 4.640 -0.004 0.000 0.246 235 D C 1.203 177.491 176.300 -0.020 0.000 1.015 235 D CA 1.295 55.288 54.000 -0.011 0.000 0.917 235 D CB -0.361 40.430 40.800 -0.015 0.000 1.015 235 D HN 0.517 nan 8.370 nan 0.000 0.425 236 E N -0.101 120.084 120.200 -0.025 0.000 2.167 236 E HA 0.590 4.938 4.350 -0.004 0.000 0.247 236 E C 0.733 177.350 176.600 0.028 0.000 0.961 236 E CA 0.114 56.468 56.400 -0.078 0.000 0.797 236 E CB -0.946 28.666 29.700 -0.147 0.000 1.182 236 E HN 0.380 nan 8.360 nan 0.000 0.437 237 I N 0.902 121.503 120.570 0.052 0.000 2.209 237 I HA 0.111 4.279 4.170 -0.004 0.000 0.220 237 I C 2.450 178.617 176.117 0.082 0.000 1.056 237 I CA 2.486 63.819 61.300 0.055 0.000 1.354 237 I CB -1.395 36.630 38.000 0.042 0.000 1.145 237 I HN 0.692 nan 8.210 nan 0.000 0.396 238 D N -0.499 119.956 120.400 0.092 0.000 2.154 238 D HA -0.188 4.449 4.640 -0.004 0.000 0.190 238 D C 1.057 177.394 176.300 0.062 0.000 1.003 238 D CA 2.027 56.064 54.000 0.063 0.000 0.849 238 D CB -0.379 40.452 40.800 0.052 0.000 0.942 238 D HN 0.753 nan 8.370 nan 0.000 0.446 239 D N -1.808 118.652 120.400 0.099 0.000 2.364 239 D HA 0.316 4.953 4.640 -0.004 0.000 0.251 239 D C -2.104 174.273 176.300 0.129 0.000 1.282 239 D CA -1.757 52.279 54.000 0.061 0.000 0.927 239 D CB 1.795 42.583 40.800 -0.019 0.000 1.267 239 D HN -0.054 nan 8.370 nan 0.000 0.531 240 P HA -0.172 nan 4.420 nan 0.000 0.214 240 P C 1.236 178.594 177.300 0.097 0.000 1.163 240 P CA 1.573 64.747 63.100 0.123 0.000 0.889 240 P CB 0.302 32.035 31.700 0.055 0.000 0.790 241 A N -1.098 121.752 122.820 0.050 0.000 1.986 241 A HA -0.209 4.108 4.320 -0.004 0.000 0.220 241 A C 2.141 179.751 177.584 0.043 0.000 1.171 241 A CA 1.652 53.714 52.037 0.042 0.000 0.640 241 A CB -1.643 17.370 19.000 0.022 0.000 0.811 241 A HN 0.174 nan 8.150 nan 0.000 0.451 242 L N -0.777 120.438 121.223 -0.013 0.000 1.948 242 L HA -0.149 4.188 4.340 -0.004 0.000 0.212 242 L C 2.305 179.154 176.870 -0.033 0.000 1.074 242 L CA 2.711 57.501 54.840 -0.083 0.000 0.753 242 L CB -0.948 40.966 42.059 -0.242 0.000 0.888 242 L HN 0.528 nan 8.230 nan 0.000 0.432 243 H N -0.695 118.426 119.070 0.085 0.000 2.422 243 H HA -0.122 4.431 4.556 -0.004 0.000 0.298 243 H C 2.208 177.622 175.328 0.144 0.000 1.098 243 H CA 1.853 57.960 56.048 0.099 0.000 1.315 243 H CB -0.175 29.637 29.762 0.083 0.000 1.382 243 H HN 0.353 nan 8.280 nan 0.000 0.523 244 I N 0.429 121.159 120.570 0.266 0.000 2.076 244 I HA -0.332 3.835 4.170 -0.004 0.000 0.237 244 I C 2.746 179.016 176.117 0.255 0.000 1.059 244 I CA 1.240 62.716 61.300 0.294 0.000 1.317 244 I CB -0.698 37.402 38.000 0.166 0.000 1.037 244 I HN 0.360 nan 8.210 nan 0.000 0.398 245 A N 0.540 123.476 122.820 0.193 0.000 1.883 245 A HA -0.282 4.036 4.320 -0.004 0.000 0.217 245 A C 1.947 179.664 177.584 0.221 0.000 1.186 245 A CA 2.364 54.515 52.037 0.189 0.000 0.624 245 A CB -0.794 18.347 19.000 0.236 0.000 0.822 245 A HN 0.392 nan 8.150 nan 0.000 0.444 246 D N -0.227 120.306 120.400 0.222 0.000 2.149 246 D HA -0.076 4.561 4.640 -0.004 0.000 0.198 246 D C 2.217 178.608 176.300 0.151 0.000 0.990 246 D CA 1.560 55.691 54.000 0.219 0.000 0.839 246 D CB -0.318 40.567 40.800 0.142 0.000 0.948 246 D HN 0.435 nan 8.370 nan 0.000 0.460 247 A N 0.950 123.817 122.820 0.079 0.000 1.855 247 A HA -0.194 4.124 4.320 -0.004 0.000 0.215 247 A C 2.127 179.636 177.584 -0.125 0.000 1.191 247 A CA 1.454 53.453 52.037 -0.064 0.000 0.613 247 A CB -0.443 18.435 19.000 -0.204 0.000 0.829 247 A HN 0.155 nan 8.150 nan 0.000 0.442 248 R N -1.503 118.907 120.500 -0.150 0.000 2.113 248 R HA -0.231 4.106 4.340 -0.004 0.000 0.244 248 R C 2.052 178.314 176.300 -0.064 0.000 1.142 248 R CA 2.018 58.016 56.100 -0.171 0.000 0.953 248 R CB -0.844 29.300 30.300 -0.261 0.000 0.860 248 R HN 0.696 nan 8.270 nan 0.000 0.438 249 Y N 1.222 121.585 120.300 0.104 0.000 2.274 249 Y HA -0.176 4.372 4.550 -0.004 0.000 0.290 249 Y C 2.839 178.766 175.900 0.044 0.000 1.145 249 Y CA 0.822 58.985 58.100 0.105 0.000 1.203 249 Y CB 0.051 38.573 38.460 0.104 0.000 0.984 249 Y HN 0.118 nan 8.280 nan 0.000 0.533 250 Q N -0.704 119.189 119.800 0.156 0.000 2.137 250 Q HA -0.109 4.229 4.340 -0.004 0.000 0.198 250 Q C 2.219 178.248 176.000 0.048 0.000 0.960 250 Q CA 1.521 57.376 55.803 0.088 0.000 0.847 250 Q CB -0.595 28.172 28.738 0.049 0.000 0.915 250 Q HN 0.419 nan 8.270 nan 0.000 0.448 251 T N 1.919 116.477 114.554 0.007 0.000 2.665 251 T HA -0.135 4.213 4.350 -0.004 0.000 0.268 251 T C 2.003 176.710 174.700 0.011 0.000 1.035 251 T CA 1.222 63.309 62.100 -0.021 0.000 1.151 251 T CB -0.186 68.635 68.868 -0.079 0.000 0.862 251 T HN 0.200 nan 8.240 nan 0.000 0.438 252 I N 0.908 121.503 120.570 0.042 0.000 2.333 252 I HA -0.056 4.111 4.170 -0.004 0.000 0.246 252 I C 2.928 179.093 176.117 0.079 0.000 1.106 252 I CA 0.766 62.105 61.300 0.063 0.000 1.411 252 I CB -0.530 37.537 38.000 0.112 0.000 1.082 252 I HN 0.168 nan 8.210 nan 0.000 0.420 253 A N 1.138 124.020 122.820 0.102 0.000 1.927 253 A HA -0.284 4.033 4.320 -0.004 0.000 0.220 253 A C 2.518 180.129 177.584 0.046 0.000 1.185 253 A CA 2.399 54.481 52.037 0.076 0.000 0.639 253 A CB -0.890 18.156 19.000 0.075 0.000 0.820 253 A HN 0.458 nan 8.150 nan 0.000 0.451 254 A N -0.449 122.392 122.820 0.035 0.000 1.872 254 A HA 0.015 4.332 4.320 -0.004 0.000 0.214 254 A C 2.130 179.724 177.584 0.017 0.000 1.187 254 A CA 1.322 53.371 52.037 0.021 0.000 0.614 254 A CB -0.594 18.413 19.000 0.012 0.000 0.826 254 A HN 0.477 nan 8.150 nan 0.000 0.442 255 I N -0.419 120.161 120.570 0.016 0.000 2.091 255 I HA -0.404 3.764 4.170 -0.004 0.000 0.239 255 I C 2.584 178.713 176.117 0.019 0.000 1.061 255 I CA 1.622 62.931 61.300 0.014 0.000 1.317 255 I CB -0.543 37.464 38.000 0.011 0.000 1.031 255 I HN 0.389 nan 8.210 nan 0.000 0.401 256 C N 0.546 119.863 119.300 0.028 0.000 2.403 256 C HA -0.202 4.256 4.460 -0.004 0.000 0.277 256 C C 2.404 177.407 174.990 0.022 0.000 1.248 256 C CA 1.112 60.148 59.018 0.029 0.000 1.762 256 C CB -1.177 26.587 27.740 0.041 0.000 2.014 256 C HN 0.551 nan 8.230 nan 0.000 0.486 257 D N 0.453 120.865 120.400 0.020 0.000 2.120 257 D HA 0.013 4.651 4.640 -0.004 0.000 0.202 257 D C 2.348 178.655 176.300 0.011 0.000 0.972 257 D CA 1.390 55.399 54.000 0.015 0.000 0.837 257 D CB -0.787 40.022 40.800 0.015 0.000 0.989 257 D HN 0.410 nan 8.370 nan 0.000 0.469 258 A N 0.778 123.604 122.820 0.010 0.000 1.985 258 A HA -0.222 4.095 4.320 -0.004 0.000 0.223 258 A C 2.262 179.851 177.584 0.007 0.000 1.189 258 A CA 2.836 54.878 52.037 0.008 0.000 0.658 258 A CB -0.571 18.433 19.000 0.006 0.000 0.820 258 A HN 0.311 nan 8.150 nan 0.000 0.464 259 V N -4.489 115.430 119.914 0.009 0.000 3.604 259 V HA 0.323 4.441 4.120 -0.004 0.000 0.277 259 V C 0.387 176.486 176.094 0.008 0.000 1.399 259 V CA 0.533 62.838 62.300 0.007 0.000 1.034 259 V CB 0.140 31.967 31.823 0.006 0.000 0.824 259 V HN 0.259 nan 8.190 nan 0.000 0.439 260 S N 2.544 118.251 115.700 0.010 0.000 2.457 260 S HA 0.641 5.108 4.470 -0.004 0.000 0.289 260 S C 0.399 175.004 174.600 0.008 0.000 1.163 260 S CA 0.410 58.616 58.200 0.010 0.000 1.078 260 S CB 0.770 63.978 63.200 0.013 0.000 0.987 260 S HN 0.960 nan 8.310 nan 0.000 0.482 261 N N 0.000 118.704 118.700 0.007 0.000 1.763 261 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 261 N CA 0.000 53.053 53.050 0.006 0.000 0.885 261 N CB 0.000 38.490 38.487 0.005 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667