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 1i3l_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEKVLVTGGA GYIGSHTVLE LLEAGYLPVV IDNFHNAFRG GGSLPESLRR DATA SEQUENCE VQELTGRSVE FEEMDILDQG ALQRLFKKYS FMAVIHFAGL KAMGESVQKP DATA SEQUENCE LDYYRVNLTG TIQLLEIMKA HGVKNLVFSS SATVYGNPQY LPLDEAHPTG DATA SEQUENCE GCTNPYGKSK FFIEEMIRDL CQADKTWNVV LLRYFNPTGA HASGCIGEDP DATA SEQUENCE QGIPNNLMPY VSQVAIGRRE ALNVFGNDYD TEDGTGVRDY IHVVDLAKGH DATA SEQUENCE IAALRKLKEQ CGCRIYNLGT GTGYSVLQMV QAMEKASGKK IPYKVVARRE DATA SEQUENCE GDVAACYANP SLAQEELGWT AALGLDRMCE DLWRWQKQNP SGFGT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.616 177.584 0.053 0.000 1.274 2 A CA 0.000 52.062 52.037 0.041 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 E N 1.035 121.268 120.200 0.055 0.000 2.419 3 E HA 0.296 4.649 4.350 0.005 0.000 0.197 3 E C 0.266 176.935 176.600 0.115 0.000 0.920 3 E CA 0.146 56.587 56.400 0.069 0.000 1.085 3 E CB -0.227 29.501 29.700 0.046 0.000 1.084 3 E HN 0.371 nan 8.360 nan 0.000 0.490 4 K N 1.451 121.924 120.400 0.122 0.000 2.380 4 K HA 0.265 4.588 4.320 0.005 0.000 0.267 4 K C -0.232 176.527 176.600 0.265 0.000 0.990 4 K CA -0.129 56.269 56.287 0.184 0.000 0.946 4 K CB 1.097 33.693 32.500 0.159 0.000 0.937 4 K HN -0.039 nan 8.250 nan 0.000 0.491 5 V N 3.173 123.195 119.914 0.180 0.000 2.384 5 V HA 0.147 4.270 4.120 0.005 0.000 0.287 5 V C -0.335 175.702 176.094 -0.094 0.000 1.020 5 V CA -1.008 61.327 62.300 0.059 0.000 0.850 5 V CB 1.357 33.197 31.823 0.029 0.000 0.987 5 V HN 0.538 nan 8.190 nan 0.000 0.436 6 L N 7.060 128.037 121.223 -0.410 0.000 2.305 6 L HA 0.586 4.929 4.340 0.005 0.000 0.281 6 L C -0.338 176.370 176.870 -0.270 0.000 1.085 6 L CA 0.441 54.894 54.840 -0.644 0.000 0.813 6 L CB 1.413 42.662 42.059 -1.350 0.000 1.157 6 L HN 0.445 nan 8.230 nan 0.000 0.436 7 V N 4.265 124.093 119.914 -0.144 0.000 2.349 7 V HA 0.367 4.490 4.120 0.005 0.000 0.284 7 V C 0.303 176.441 176.094 0.073 0.000 1.014 7 V CA -0.341 61.974 62.300 0.026 0.000 0.826 7 V CB 1.075 32.957 31.823 0.099 0.000 1.009 7 V HN 0.918 nan 8.190 nan 0.000 0.431 8 T N 1.031 115.668 114.554 0.137 0.000 2.910 8 T HA 0.523 4.876 4.350 0.005 0.000 0.293 8 T C 1.186 176.037 174.700 0.251 0.000 1.015 8 T CA 0.504 62.713 62.100 0.182 0.000 1.094 8 T CB 1.366 70.409 68.868 0.291 0.000 0.968 8 T HN 1.884 nan 8.240 nan 0.000 0.521 9 G N 1.555 110.456 108.800 0.169 0.000 2.225 9 G HA2 -0.202 3.761 3.960 0.005 0.000 0.267 9 G HA3 -0.202 3.761 3.960 0.005 0.000 0.267 9 G C 1.006 175.948 174.900 0.070 0.000 1.024 9 G CA 0.306 45.487 45.100 0.136 0.000 0.784 9 G HN 1.490 nan 8.290 nan 0.000 0.507 10 G N -0.445 108.394 108.800 0.066 0.000 2.559 10 G HA2 0.271 4.234 3.960 0.005 0.000 0.216 10 G HA3 0.271 4.234 3.960 0.005 0.000 0.216 10 G C 1.578 176.414 174.900 -0.106 0.000 1.126 10 G CA 1.628 46.714 45.100 -0.024 0.000 0.778 10 G HN 1.521 nan 8.290 nan 0.000 0.543 11 A N 0.095 122.855 122.820 -0.100 0.000 2.218 11 A HA 0.545 4.869 4.320 0.005 0.000 0.209 11 A C 1.659 179.166 177.584 -0.129 0.000 1.168 11 A CA 0.785 52.711 52.037 -0.184 0.000 0.804 11 A CB -0.125 18.687 19.000 -0.314 0.000 0.834 11 A HN 0.469 nan 8.150 nan 0.000 0.482 12 G N -2.108 106.638 108.800 -0.089 0.000 2.553 12 G HA2 0.254 4.217 3.960 0.005 0.000 0.278 12 G HA3 0.254 4.217 3.960 0.005 0.000 0.278 12 G C 0.712 175.624 174.900 0.019 0.000 1.349 12 G CA 0.145 45.241 45.100 -0.008 0.000 1.037 12 G HN 0.197 nan 8.290 nan 0.000 0.508 13 Y N -0.099 120.165 120.300 -0.059 0.000 2.049 13 Y HA -0.136 4.418 4.550 0.005 0.000 0.277 13 Y C 2.648 178.507 175.900 -0.068 0.000 1.143 13 Y CA 1.832 59.910 58.100 -0.037 0.000 1.115 13 Y CB -0.509 37.928 38.460 -0.039 0.000 0.975 13 Y HN 0.272 nan 8.280 nan 0.000 0.487 14 I N -0.172 120.141 120.570 -0.427 0.000 2.252 14 I HA -0.171 4.003 4.170 0.005 0.000 0.245 14 I C 2.685 178.270 176.117 -0.885 0.000 1.102 14 I CA 1.232 62.108 61.300 -0.707 0.000 1.385 14 I CB -1.121 36.519 38.000 -0.601 0.000 1.064 14 I HN 0.342 nan 8.210 nan 0.000 0.414 15 G N 1.071 109.187 108.800 -1.140 0.000 2.446 15 G HA2 -0.303 3.660 3.960 0.005 0.000 0.217 15 G HA3 -0.303 3.660 3.960 0.005 0.000 0.217 15 G C 1.839 176.421 174.900 -0.529 0.000 1.168 15 G CA 1.249 45.606 45.100 -1.239 0.000 0.771 15 G HN 0.509 nan 8.290 nan 0.000 0.551 16 S N 0.289 115.788 115.700 -0.335 0.000 2.368 16 S HA -0.156 4.317 4.470 0.005 0.000 0.225 16 S C 2.050 176.479 174.600 -0.284 0.000 1.030 16 S CA 1.681 59.723 58.200 -0.263 0.000 0.999 16 S CB -0.697 62.362 63.200 -0.236 0.000 0.844 16 S HN 0.525 nan 8.310 nan 0.000 0.459 17 H N 1.439 120.349 119.070 -0.267 0.000 2.387 17 H HA 0.049 4.609 4.556 0.005 0.000 0.299 17 H C 2.373 177.595 175.328 -0.176 0.000 1.090 17 H CA 1.959 57.889 56.048 -0.197 0.000 1.332 17 H CB -0.596 29.031 29.762 -0.225 0.000 1.386 17 H HN 0.439 nan 8.280 nan 0.000 0.516 18 T N -0.375 114.079 114.554 -0.166 0.000 2.857 18 T HA -0.102 4.251 4.350 0.005 0.000 0.266 18 T C 2.288 176.947 174.700 -0.067 0.000 1.048 18 T CA 1.054 63.078 62.100 -0.127 0.000 1.139 18 T CB -0.339 68.415 68.868 -0.190 0.000 0.874 18 T HN 0.089 nan 8.240 nan 0.000 0.455 19 V N 1.793 121.647 119.914 -0.101 0.000 2.332 19 V HA -0.151 3.972 4.120 0.005 0.000 0.248 19 V C 2.375 178.442 176.094 -0.046 0.000 1.055 19 V CA 1.486 63.750 62.300 -0.060 0.000 1.038 19 V CB -0.695 31.081 31.823 -0.079 0.000 0.651 19 V HN 0.406 nan 8.190 nan 0.000 0.450 20 L N -0.203 120.971 121.223 -0.082 0.000 2.012 20 L HA -0.185 4.158 4.340 0.005 0.000 0.210 20 L C 2.753 179.629 176.870 0.010 0.000 1.073 20 L CA 1.835 56.635 54.840 -0.068 0.000 0.748 20 L CB -0.399 41.574 42.059 -0.143 0.000 0.891 20 L HN 0.292 nan 8.230 nan 0.000 0.431 21 E N 0.044 120.266 120.200 0.037 0.000 2.110 21 E HA -0.217 4.137 4.350 0.005 0.000 0.193 21 E C 2.307 178.965 176.600 0.097 0.000 0.988 21 E CA 1.367 57.815 56.400 0.080 0.000 0.804 21 E CB -0.393 29.360 29.700 0.089 0.000 0.745 21 E HN 0.557 nan 8.360 nan 0.000 0.458 22 L N 0.377 121.638 121.223 0.064 0.000 2.017 22 L HA -0.191 4.152 4.340 0.005 0.000 0.208 22 L C 2.635 179.621 176.870 0.194 0.000 1.073 22 L CA 0.954 55.857 54.840 0.106 0.000 0.745 22 L CB -0.482 41.591 42.059 0.023 0.000 0.894 22 L HN 0.099 nan 8.230 nan 0.000 0.432 23 L N -0.564 120.724 121.223 0.108 0.000 2.046 23 L HA -0.225 4.119 4.340 0.005 0.000 0.208 23 L C 2.581 179.507 176.870 0.093 0.000 1.077 23 L CA 1.379 56.274 54.840 0.092 0.000 0.747 23 L CB -0.537 41.546 42.059 0.041 0.000 0.896 23 L HN 0.318 nan 8.230 nan 0.000 0.432 24 E N 0.015 120.270 120.200 0.091 0.000 2.204 24 E HA -0.157 4.196 4.350 0.005 0.000 0.194 24 E C 1.987 178.648 176.600 0.102 0.000 0.989 24 E CA 1.005 57.456 56.400 0.085 0.000 0.824 24 E CB -0.096 29.655 29.700 0.084 0.000 0.756 24 E HN 0.497 nan 8.360 nan 0.000 0.477 25 A N 0.358 123.274 122.820 0.161 0.000 2.251 25 A HA 0.292 4.615 4.320 0.005 0.000 0.209 25 A C 1.694 179.324 177.584 0.077 0.000 1.187 25 A CA 0.769 52.914 52.037 0.181 0.000 0.823 25 A CB -0.051 19.165 19.000 0.360 0.000 0.846 25 A HN 0.321 nan 8.150 nan 0.000 0.486 26 G N -2.439 106.404 108.800 0.072 0.000 2.159 26 G HA2 -0.261 3.702 3.960 0.005 0.000 0.227 26 G HA3 -0.261 3.702 3.960 0.005 0.000 0.227 26 G C -0.011 174.848 174.900 -0.069 0.000 0.986 26 G CA 0.186 45.268 45.100 -0.030 0.000 0.651 26 G HN 0.424 nan 8.290 nan 0.000 0.523 27 Y N -0.556 119.765 120.300 0.035 0.000 2.326 27 Y HA 0.679 5.232 4.550 0.005 0.000 0.324 27 Y C 1.087 177.006 175.900 0.032 0.000 1.291 27 Y CA -0.614 57.509 58.100 0.037 0.000 1.348 27 Y CB 0.912 39.399 38.460 0.044 0.000 1.294 27 Y HN 0.060 nan 8.280 nan 0.000 0.525 28 L N 4.717 126.063 121.223 0.206 0.000 2.318 28 L HA 0.440 4.784 4.340 0.005 0.000 0.277 28 L C -2.619 174.317 176.870 0.110 0.000 1.008 28 L CA -1.951 52.963 54.840 0.122 0.000 0.846 28 L CB 1.234 43.346 42.059 0.089 0.000 1.220 28 L HN 0.326 nan 8.230 nan 0.000 0.423 29 P HA 0.396 nan 4.420 nan 0.000 0.285 29 P C -0.987 176.309 177.300 -0.006 0.000 1.269 29 P CA -0.619 62.504 63.100 0.038 0.000 0.844 29 P CB 2.461 34.179 31.700 0.029 0.000 1.094 30 V N 1.963 121.844 119.914 -0.055 0.000 2.443 30 V HA 0.274 4.398 4.120 0.005 0.000 0.293 30 V C 0.019 176.047 176.094 -0.110 0.000 1.021 30 V CA -0.656 61.556 62.300 -0.145 0.000 0.848 30 V CB 1.969 33.583 31.823 -0.347 0.000 0.998 30 V HN 0.232 nan 8.190 nan 0.000 0.424 31 V N 6.459 126.356 119.914 -0.028 0.000 2.483 31 V HA 0.617 4.740 4.120 0.005 0.000 0.295 31 V C -0.129 175.926 176.094 -0.065 0.000 1.035 31 V CA -0.568 61.750 62.300 0.031 0.000 0.896 31 V CB 1.810 33.743 31.823 0.184 0.000 0.986 31 V HN 0.828 nan 8.190 nan 0.000 0.447 32 I N 0.386 120.910 120.570 -0.078 0.000 2.646 32 I HA 0.872 5.045 4.170 0.005 0.000 0.299 32 I C -1.077 175.018 176.117 -0.036 0.000 1.036 32 I CA -0.317 60.872 61.300 -0.186 0.000 1.074 32 I CB 2.409 40.327 38.000 -0.136 0.000 1.258 32 I HN 0.573 nan 8.210 nan 0.000 0.430 33 D N 3.263 123.622 120.400 -0.068 0.000 2.685 33 D HA 0.116 4.759 4.640 0.005 0.000 0.236 33 D C -0.930 175.365 176.300 -0.009 0.000 1.233 33 D CA -0.328 53.668 54.000 -0.008 0.000 0.760 33 D CB 1.955 42.737 40.800 -0.030 0.000 1.410 33 D HN 0.834 nan 8.370 nan 0.000 0.439 34 N N 1.806 120.534 118.700 0.046 0.000 2.203 34 N HA 0.064 4.807 4.740 0.005 0.000 0.207 34 N C 0.501 176.209 175.510 0.330 0.000 1.130 34 N CA -0.090 53.072 53.050 0.186 0.000 0.861 34 N CB -0.334 38.247 38.487 0.156 0.000 1.005 34 N HN 0.508 nan 8.380 nan 0.000 0.507 35 F N -0.577 119.471 119.950 0.162 0.000 2.914 35 F HA -0.286 4.244 4.527 0.005 0.000 0.304 35 F C 1.747 177.616 175.800 0.115 0.000 0.712 35 F CA 0.874 58.944 58.000 0.117 0.000 1.211 35 F CB -2.232 36.807 39.000 0.065 0.000 1.515 35 F HN 0.394 nan 8.300 nan 0.000 0.350 36 H N 0.632 119.798 119.070 0.160 0.000 2.387 36 H HA -0.116 4.442 4.556 0.005 0.000 0.299 36 H C 1.413 176.813 175.328 0.119 0.000 1.099 36 H CA 2.156 58.278 56.048 0.122 0.000 1.315 36 H CB 0.222 30.029 29.762 0.074 0.000 1.380 36 H HN 0.398 nan 8.280 nan 0.000 0.513 37 N N 0.019 118.772 118.700 0.088 0.000 2.598 37 N HA 0.301 5.044 4.740 0.005 0.000 0.295 37 N C -1.721 173.861 175.510 0.121 0.000 1.729 37 N CA 0.289 53.368 53.050 0.049 0.000 0.877 37 N CB 0.769 39.324 38.487 0.114 0.000 1.405 37 N HN 0.417 nan 8.380 nan 0.000 0.491 38 A N 0.000 122.915 122.820 0.157 0.000 2.515 38 A HA 0.610 4.933 4.320 0.005 0.000 0.298 38 A C -1.651 176.149 177.584 0.359 0.000 1.059 38 A CA -0.627 51.516 52.037 0.176 0.000 0.698 38 A CB 0.830 19.801 19.000 -0.048 0.000 1.289 38 A HN 0.227 nan 8.150 nan 0.000 0.404 39 F N 1.594 121.650 119.950 0.178 0.000 2.404 39 F HA 0.526 5.056 4.527 0.006 0.000 0.345 39 F C 0.845 176.757 175.800 0.187 0.000 1.110 39 F CA -0.299 57.810 58.000 0.181 0.000 1.130 39 F CB 0.896 40.007 39.000 0.185 0.000 1.129 39 F HN 0.642 nan 8.300 nan 0.000 0.500 40 R N 3.856 124.040 120.500 -0.527 0.000 2.347 40 R HA 0.354 4.697 4.340 0.005 0.000 0.304 40 R C 0.569 176.552 176.300 -0.529 0.000 1.072 40 R CA 0.010 55.810 56.100 -0.499 0.000 0.980 40 R CB 0.369 30.235 30.300 -0.723 0.000 0.986 40 R HN 0.951 nan 8.270 nan 0.000 0.448 41 G N 1.370 110.037 108.800 -0.223 0.000 2.516 41 G HA2 0.111 4.075 3.960 0.005 0.000 0.276 41 G HA3 0.111 4.075 3.960 0.005 0.000 0.276 41 G C 0.785 175.607 174.900 -0.130 0.000 1.390 41 G CA -0.132 44.898 45.100 -0.117 0.000 1.050 41 G HN 0.727 nan 8.290 nan 0.000 0.519 42 G N -1.501 107.263 108.800 -0.060 0.000 2.712 42 G HA2 0.410 4.374 3.960 0.005 0.000 0.212 42 G HA3 0.410 4.374 3.960 0.005 0.000 0.212 42 G C 0.728 175.592 174.900 -0.059 0.000 1.142 42 G CA 1.084 46.151 45.100 -0.055 0.000 0.789 42 G HN 0.913 nan 8.290 nan 0.000 0.535 43 G N -0.546 108.218 108.800 -0.060 0.000 3.211 43 G HA2 0.379 4.342 3.960 0.005 0.000 0.167 43 G HA3 0.379 4.342 3.960 0.005 0.000 0.167 43 G C 0.953 175.828 174.900 -0.041 0.000 1.212 43 G CA 0.748 45.822 45.100 -0.043 0.000 0.928 43 G HN 0.013 nan 8.290 nan 0.000 0.607 44 S N -1.011 114.688 115.700 -0.002 0.000 2.345 44 S HA 0.125 4.598 4.470 0.005 0.000 0.220 44 S C 1.372 175.995 174.600 0.038 0.000 1.031 44 S CA 0.331 58.565 58.200 0.058 0.000 0.996 44 S CB -0.552 62.715 63.200 0.111 0.000 0.882 44 S HN 0.253 nan 8.310 nan 0.000 0.445 45 L N 2.423 123.599 121.223 -0.079 0.000 2.467 45 L HA 0.198 4.541 4.340 0.005 0.000 0.270 45 L C -2.297 174.430 176.870 -0.240 0.000 1.205 45 L CA -1.706 52.948 54.840 -0.309 0.000 0.828 45 L CB -0.128 41.787 42.059 -0.241 0.000 1.101 45 L HN 0.086 nan 8.230 nan 0.000 0.479 46 P HA 0.021 nan 4.420 nan 0.000 0.271 46 P C 0.229 177.390 177.300 -0.231 0.000 1.218 46 P CA -0.189 62.843 63.100 -0.114 0.000 0.780 46 P CB 0.768 32.245 31.700 -0.371 0.000 0.901 47 E N 2.311 122.401 120.200 -0.184 0.000 2.097 47 E HA -0.239 4.115 4.350 0.005 0.000 0.196 47 E C 1.724 178.005 176.600 -0.532 0.000 1.000 47 E CA 2.478 58.717 56.400 -0.267 0.000 0.804 47 E CB -0.739 28.918 29.700 -0.071 0.000 0.740 47 E HN 0.447 nan 8.360 nan 0.000 0.454 48 S N -0.118 115.071 115.700 -0.852 0.000 2.370 48 S HA -0.192 4.281 4.470 0.005 0.000 0.226 48 S C 2.125 176.499 174.600 -0.376 0.000 1.033 48 S CA 1.492 59.253 58.200 -0.732 0.000 1.011 48 S CB -0.699 62.176 63.200 -0.541 0.000 0.852 48 S HN 0.354 nan 8.310 nan 0.000 0.457 49 L N 0.845 121.861 121.223 -0.345 0.000 2.109 49 L HA 0.083 4.426 4.340 0.005 0.000 0.207 49 L C 3.125 179.872 176.870 -0.204 0.000 1.086 49 L CA 1.164 55.844 54.840 -0.266 0.000 0.760 49 L CB -0.497 41.380 42.059 -0.304 0.000 0.910 49 L HN 0.319 nan 8.230 nan 0.000 0.437 50 R N 0.613 120.989 120.500 -0.206 0.000 2.091 50 R HA -0.160 4.183 4.340 0.005 0.000 0.238 50 R C 2.456 178.696 176.300 -0.100 0.000 1.136 50 R CA 1.474 57.496 56.100 -0.131 0.000 0.959 50 R CB -0.037 30.198 30.300 -0.108 0.000 0.856 50 R HN 0.307 nan 8.270 nan 0.000 0.437 51 R N -0.336 120.096 120.500 -0.113 0.000 2.092 51 R HA -0.058 4.285 4.340 0.005 0.000 0.231 51 R C 2.294 178.530 176.300 -0.106 0.000 1.119 51 R CA 1.297 57.356 56.100 -0.068 0.000 0.970 51 R CB -0.248 30.049 30.300 -0.005 0.000 0.864 51 R HN 0.104 nan 8.270 nan 0.000 0.440 52 V N 1.286 121.106 119.914 -0.156 0.000 2.392 52 V HA -0.294 3.829 4.120 0.005 0.000 0.249 52 V C 2.436 178.461 176.094 -0.116 0.000 1.059 52 V CA 1.789 63.984 62.300 -0.174 0.000 1.051 52 V CB -0.502 31.206 31.823 -0.192 0.000 0.658 52 V HN 0.370 nan 8.190 nan 0.000 0.455 53 Q N -0.457 119.288 119.800 -0.092 0.000 2.030 53 Q HA -0.261 4.083 4.340 0.005 0.000 0.204 53 Q C 2.502 178.476 176.000 -0.042 0.000 0.986 53 Q CA 2.010 57.779 55.803 -0.056 0.000 0.843 53 Q CB -0.215 28.494 28.738 -0.048 0.000 0.904 53 Q HN 0.606 nan 8.270 nan 0.000 0.420 54 E N 0.425 120.600 120.200 -0.042 0.000 2.077 54 E HA -0.197 4.157 4.350 0.005 0.000 0.193 54 E C 2.006 178.590 176.600 -0.026 0.000 0.989 54 E CA 1.118 57.503 56.400 -0.025 0.000 0.800 54 E CB -0.203 29.488 29.700 -0.015 0.000 0.746 54 E HN 0.422 nan 8.360 nan 0.000 0.452 55 L N 0.422 121.614 121.223 -0.052 0.000 2.046 55 L HA -0.161 4.182 4.340 0.005 0.000 0.208 55 L C 2.712 179.561 176.870 -0.035 0.000 1.077 55 L CA 1.887 56.693 54.840 -0.056 0.000 0.747 55 L CB -0.509 41.457 42.059 -0.154 0.000 0.896 55 L HN 0.240 nan 8.230 nan 0.000 0.432 56 T N -4.327 110.201 114.554 -0.043 0.000 3.051 56 T HA 0.179 4.532 4.350 0.005 0.000 0.255 56 T C 1.491 176.191 174.700 -0.001 0.000 1.085 56 T CA 0.447 62.538 62.100 -0.015 0.000 1.109 56 T CB 0.316 69.173 68.868 -0.018 0.000 0.921 56 T HN 0.422 nan 8.240 nan 0.000 0.488 57 G N 1.810 110.607 108.800 -0.006 0.000 2.160 57 G HA2 -0.246 3.717 3.960 0.005 0.000 0.251 57 G HA3 -0.246 3.717 3.960 0.005 0.000 0.251 57 G C -0.023 174.879 174.900 0.005 0.000 1.008 57 G CA 0.026 45.127 45.100 0.002 0.000 0.724 57 G HN 0.728 nan 8.290 nan 0.000 0.514 58 R N -0.385 120.116 120.500 0.002 0.000 2.750 58 R HA 0.665 5.008 4.340 0.005 0.000 0.281 58 R C 0.140 176.445 176.300 0.007 0.000 0.972 58 R CA -0.127 55.978 56.100 0.009 0.000 0.912 58 R CB 1.724 32.034 30.300 0.016 0.000 1.187 58 R HN 0.334 nan 8.270 nan 0.000 0.464 59 S N 0.864 116.574 115.700 0.016 0.000 2.584 59 S HA 0.274 4.747 4.470 0.005 0.000 0.273 59 S C -0.143 174.471 174.600 0.025 0.000 1.311 59 S CA -0.547 57.665 58.200 0.020 0.000 1.034 59 S CB 0.955 64.172 63.200 0.028 0.000 0.939 59 S HN 0.291 nan 8.310 nan 0.000 0.513 60 V N 4.534 124.462 119.914 0.023 0.000 2.347 60 V HA 0.365 4.489 4.120 0.005 0.000 0.280 60 V C 0.237 176.381 176.094 0.084 0.000 1.021 60 V CA -0.625 61.696 62.300 0.035 0.000 0.847 60 V CB 0.936 32.758 31.823 -0.002 0.000 0.990 60 V HN 0.972 nan 8.190 nan 0.000 0.444 61 E N 4.184 124.437 120.200 0.089 0.000 2.180 61 E HA 0.435 4.788 4.350 0.005 0.000 0.283 61 E C -1.310 175.387 176.600 0.161 0.000 1.061 61 E CA -0.256 56.212 56.400 0.113 0.000 0.861 61 E CB 0.688 30.427 29.700 0.064 0.000 1.056 61 E HN 0.523 nan 8.360 nan 0.000 0.407 62 F N 3.258 123.220 119.950 0.019 0.000 2.599 62 F HA 0.474 5.004 4.527 0.005 0.000 0.311 62 F C -1.329 174.504 175.800 0.055 0.000 1.076 62 F CA -0.848 57.160 58.000 0.014 0.000 0.937 62 F CB 1.994 41.000 39.000 0.010 0.000 1.282 62 F HN 0.329 nan 8.300 nan 0.000 0.460 63 E N 3.377 122.984 120.200 -0.988 0.000 2.260 63 E HA 0.198 4.551 4.350 0.005 0.000 0.266 63 E C -1.615 174.399 176.600 -0.976 0.000 0.887 63 E CA -0.525 55.468 56.400 -0.677 0.000 0.777 63 E CB 1.379 30.937 29.700 -0.237 0.000 1.205 63 E HN 0.654 nan 8.360 nan 0.000 0.414 64 E N 6.128 126.007 120.200 -0.534 0.000 2.217 64 E HA 0.374 4.728 4.350 0.005 0.000 0.279 64 E C -0.572 175.996 176.600 -0.055 0.000 1.068 64 E CA -0.002 56.314 56.400 -0.140 0.000 0.882 64 E CB 0.254 30.144 29.700 0.317 0.000 1.039 64 E HN 0.619 nan 8.360 nan 0.000 0.418 65 M N 2.390 121.966 119.600 -0.041 0.000 2.790 65 M HA 0.398 4.882 4.480 0.005 0.000 0.272 65 M C -1.823 174.498 176.300 0.035 0.000 1.168 65 M CA -1.138 54.168 55.300 0.010 0.000 0.829 65 M CB 1.807 34.403 32.600 -0.007 0.000 1.675 65 M HN 0.131 nan 8.290 nan 0.000 0.505 66 D N 1.822 122.253 120.400 0.051 0.000 2.217 66 D HA 0.439 5.082 4.640 0.005 0.000 0.243 66 D C 1.029 177.361 176.300 0.053 0.000 1.054 66 D CA -0.562 53.473 54.000 0.057 0.000 0.838 66 D CB 1.755 42.591 40.800 0.059 0.000 1.162 66 D HN 0.823 nan 8.370 nan 0.000 0.472 67 I N 0.983 121.589 120.570 0.060 0.000 2.700 67 I HA -0.135 4.038 4.170 0.005 0.000 0.261 67 I C 1.312 177.453 176.117 0.039 0.000 1.219 67 I CA 0.792 62.126 61.300 0.056 0.000 1.463 67 I CB -0.089 37.957 38.000 0.077 0.000 1.092 67 I HN 0.272 nan 8.210 nan 0.000 0.452 68 L N 0.799 122.045 121.223 0.039 0.000 2.599 68 L HA 0.108 4.452 4.340 0.005 0.000 0.230 68 L C 0.499 177.386 176.870 0.028 0.000 1.141 68 L CA 0.291 55.148 54.840 0.029 0.000 0.877 68 L CB -0.479 41.596 42.059 0.027 0.000 1.009 68 L HN 0.242 nan 8.230 nan 0.000 0.447 69 D N 0.638 121.059 120.400 0.035 0.000 2.456 69 D HA 0.043 4.687 4.640 0.005 0.000 0.219 69 D C 1.221 177.543 176.300 0.037 0.000 1.126 69 D CA -0.206 53.816 54.000 0.036 0.000 0.890 69 D CB 0.942 41.767 40.800 0.041 0.000 1.025 69 D HN 0.245 nan 8.370 nan 0.000 0.511 70 Q N 2.339 122.156 119.800 0.028 0.000 2.096 70 Q HA -0.132 4.212 4.340 0.005 0.000 0.204 70 Q C 1.771 177.796 176.000 0.042 0.000 0.982 70 Q CA 1.380 57.199 55.803 0.027 0.000 0.850 70 Q CB -0.380 28.369 28.738 0.017 0.000 0.901 70 Q HN 0.476 nan 8.270 nan 0.000 0.422 71 G N 1.558 110.383 108.800 0.041 0.000 2.446 71 G HA2 -0.217 3.746 3.960 0.005 0.000 0.217 71 G HA3 -0.217 3.746 3.960 0.005 0.000 0.217 71 G C 1.659 176.594 174.900 0.058 0.000 1.168 71 G CA 1.342 46.469 45.100 0.046 0.000 0.771 71 G HN 0.508 nan 8.290 nan 0.000 0.551 72 A N 0.348 123.202 122.820 0.058 0.000 1.933 72 A HA 0.135 4.458 4.320 0.005 0.000 0.218 72 A C 2.457 180.102 177.584 0.103 0.000 1.175 72 A CA 1.221 53.298 52.037 0.067 0.000 0.628 72 A CB -0.379 18.654 19.000 0.055 0.000 0.814 72 A HN 0.359 nan 8.150 nan 0.000 0.444 73 L N -0.749 120.539 121.223 0.109 0.000 2.046 73 L HA -0.272 4.072 4.340 0.005 0.000 0.208 73 L C 2.949 179.944 176.870 0.207 0.000 1.077 73 L CA 1.661 56.605 54.840 0.174 0.000 0.747 73 L CB -0.595 41.520 42.059 0.093 0.000 0.896 73 L HN 0.510 nan 8.230 nan 0.000 0.432 74 Q N -0.407 119.468 119.800 0.125 0.000 2.061 74 Q HA -0.216 4.127 4.340 0.005 0.000 0.204 74 Q C 2.345 178.427 176.000 0.137 0.000 0.984 74 Q CA 1.420 57.306 55.803 0.138 0.000 0.846 74 Q CB -0.166 28.645 28.738 0.121 0.000 0.902 74 Q HN 0.476 nan 8.270 nan 0.000 0.421 75 R N 0.287 120.853 120.500 0.110 0.000 2.081 75 R HA -0.136 4.208 4.340 0.005 0.000 0.235 75 R C 2.372 178.724 176.300 0.086 0.000 1.131 75 R CA 1.001 57.149 56.100 0.079 0.000 0.960 75 R CB -0.470 29.864 30.300 0.057 0.000 0.856 75 R HN 0.186 nan 8.270 nan 0.000 0.436 76 L N 0.169 121.483 121.223 0.153 0.000 2.017 76 L HA -0.126 4.217 4.340 0.005 0.000 0.208 76 L C 1.851 178.817 176.870 0.160 0.000 1.073 76 L CA 1.723 56.686 54.840 0.204 0.000 0.745 76 L CB -0.348 41.857 42.059 0.242 0.000 0.894 76 L HN -0.021 nan 8.230 nan 0.000 0.432 77 F N -0.161 119.791 119.950 0.005 0.000 2.365 77 F HA -0.097 4.433 4.527 0.005 0.000 0.300 77 F C 2.242 177.895 175.800 -0.246 0.000 1.090 77 F CA 1.077 58.954 58.000 -0.205 0.000 1.408 77 F CB -0.295 38.306 39.000 -0.664 0.000 1.060 77 F HN 0.072 nan 8.300 nan 0.000 0.534 78 K N -0.055 120.357 120.400 0.021 0.000 2.137 78 K HA -0.105 4.218 4.320 0.005 0.000 0.202 78 K C 2.047 178.592 176.600 -0.091 0.000 1.052 78 K CA 0.716 57.029 56.287 0.043 0.000 0.961 78 K CB -0.116 32.430 32.500 0.077 0.000 0.741 78 K HN 0.131 nan 8.250 nan 0.000 0.452 79 K N 0.228 120.523 120.400 -0.175 0.000 2.057 79 K HA -0.093 4.230 4.320 0.005 0.000 0.207 79 K C -0.037 176.160 176.600 -0.671 0.000 1.049 79 K CA 1.242 57.278 56.287 -0.418 0.000 0.931 79 K CB 0.136 32.309 32.500 -0.545 0.000 0.714 79 K HN -0.037 nan 8.250 nan 0.000 0.440 80 Y N -0.808 119.240 120.300 -0.420 0.000 2.549 80 Y HA 0.305 4.858 4.550 0.005 0.000 0.339 80 Y C -0.273 175.166 175.900 -0.768 0.000 1.053 80 Y CA -1.073 56.633 58.100 -0.657 0.000 1.105 80 Y CB 2.145 39.890 38.460 -1.193 0.000 1.258 80 Y HN -0.270 nan 8.280 nan 0.000 0.478 81 S N 2.313 117.771 115.700 -0.402 0.000 2.474 81 S HA 0.498 4.971 4.470 0.005 0.000 0.320 81 S C -1.062 173.372 174.600 -0.276 0.000 1.067 81 S CA -0.564 57.479 58.200 -0.262 0.000 1.127 81 S CB -0.676 62.463 63.200 -0.101 0.000 0.971 81 S HN 0.451 nan 8.310 nan 0.000 0.472 82 F N 3.496 123.432 119.950 -0.025 0.000 2.399 82 F HA 0.350 4.880 4.527 0.005 0.000 0.328 82 F C 1.437 177.238 175.800 0.003 0.000 1.084 82 F CA -0.892 57.075 58.000 -0.055 0.000 1.053 82 F CB 1.428 40.331 39.000 -0.163 0.000 1.209 82 F HN 0.541 nan 8.300 nan 0.000 0.502 83 M N 0.943 120.684 119.600 0.235 0.000 2.421 83 M HA 0.654 5.137 4.480 0.005 0.000 0.258 83 M C -0.158 176.206 176.300 0.106 0.000 1.122 83 M CA 0.179 55.562 55.300 0.139 0.000 1.078 83 M CB 0.923 33.592 32.600 0.115 0.000 1.380 83 M HN 0.398 nan 8.290 nan 0.000 0.499 84 A N 0.274 123.156 122.820 0.103 0.000 2.601 84 A HA 0.734 5.058 4.320 0.005 0.000 0.291 84 A C -1.484 176.083 177.584 -0.028 0.000 1.075 84 A CA -0.701 51.362 52.037 0.043 0.000 0.671 84 A CB 1.529 20.556 19.000 0.045 0.000 1.277 84 A HN 0.054 nan 8.150 nan 0.000 0.417 85 V N 1.157 121.058 119.914 -0.022 0.000 2.638 85 V HA 0.507 4.630 4.120 0.005 0.000 0.306 85 V C -0.755 175.332 176.094 -0.011 0.000 1.052 85 V CA -0.206 62.053 62.300 -0.069 0.000 0.885 85 V CB 1.686 33.494 31.823 -0.024 0.000 0.999 85 V HN 0.688 nan 8.190 nan 0.000 0.424 86 I N 3.992 124.538 120.570 -0.040 0.000 2.330 86 I HA 0.356 4.529 4.170 0.005 0.000 0.289 86 I C -0.587 175.482 176.117 -0.080 0.000 1.001 86 I CA -0.541 60.709 61.300 -0.085 0.000 1.193 86 I CB 1.066 39.001 38.000 -0.108 0.000 1.345 86 I HN 0.654 nan 8.210 nan 0.000 0.461 87 H N 6.810 125.763 119.070 -0.197 0.000 2.746 87 H HA 0.337 4.896 4.556 0.005 0.000 0.269 87 H C -0.335 174.902 175.328 -0.151 0.000 1.248 87 H CA -0.692 55.312 56.048 -0.074 0.000 1.258 87 H CB 0.325 30.156 29.762 0.116 0.000 1.441 87 H HN 0.437 nan 8.280 nan 0.000 0.508 88 F N 2.220 122.159 119.950 -0.020 0.000 2.656 88 F HA 0.330 4.860 4.527 0.005 0.000 0.291 88 F C 1.696 177.415 175.800 -0.135 0.000 1.122 88 F CA 0.425 58.368 58.000 -0.096 0.000 1.427 88 F CB -0.148 38.840 39.000 -0.020 0.000 1.125 88 F HN 0.548 nan 8.300 nan 0.000 0.583 89 A N 0.941 123.815 122.820 0.090 0.000 2.548 89 A HA 0.474 4.797 4.320 0.005 0.000 0.247 89 A C 0.710 178.308 177.584 0.024 0.000 1.067 89 A CA 1.057 53.158 52.037 0.107 0.000 0.757 89 A CB -0.851 18.277 19.000 0.215 0.000 0.996 89 A HN 0.508 nan 8.150 nan 0.000 0.504 90 G N 0.531 109.367 108.800 0.060 0.000 2.313 90 G HA2 0.440 4.403 3.960 0.005 0.000 0.296 90 G HA3 0.440 4.403 3.960 0.005 0.000 0.296 90 G C -1.313 173.609 174.900 0.038 0.000 1.356 90 G CA -1.032 44.097 45.100 0.049 0.000 0.833 90 G HN 0.744 nan 8.290 nan 0.000 0.552 91 L N 0.737 121.951 121.223 -0.015 0.000 2.307 91 L HA 0.512 4.855 4.340 0.005 0.000 0.282 91 L C 0.433 177.438 176.870 0.225 0.000 1.051 91 L CA -0.846 53.930 54.840 -0.106 0.000 0.804 91 L CB 1.670 43.321 42.059 -0.679 0.000 1.197 91 L HN 0.695 nan 8.230 nan 0.000 0.431 92 K N 2.106 122.625 120.400 0.198 0.000 2.156 92 K HA 0.755 5.078 4.320 0.005 0.000 0.250 92 K C -0.563 176.026 176.600 -0.019 0.000 0.955 92 K CA -0.824 55.509 56.287 0.078 0.000 0.855 92 K CB 1.849 34.331 32.500 -0.031 0.000 1.101 92 K HN 0.505 nan 8.250 nan 0.000 0.434 93 A N 3.041 125.433 122.820 -0.714 0.000 2.491 93 A HA 0.138 4.462 4.320 0.005 0.000 0.261 93 A C 0.303 177.774 177.584 -0.188 0.000 1.101 93 A CA -0.245 51.550 52.037 -0.403 0.000 0.772 93 A CB -0.275 18.413 19.000 -0.521 0.000 1.043 93 A HN 0.936 nan 8.150 nan 0.000 0.501 94 M N 2.369 121.961 119.600 -0.014 0.000 2.405 94 M HA 0.234 4.718 4.480 0.005 0.000 0.292 94 M C 1.304 177.612 176.300 0.013 0.000 1.111 94 M CA 0.996 56.309 55.300 0.023 0.000 0.979 94 M CB 0.446 33.099 32.600 0.088 0.000 1.426 94 M HN 1.256 nan 8.290 nan 0.000 0.509 95 G N 0.389 109.168 108.800 -0.035 0.000 2.175 95 G HA2 -0.228 3.735 3.960 0.005 0.000 0.244 95 G HA3 -0.228 3.735 3.960 0.005 0.000 0.244 95 G C 0.636 175.517 174.900 -0.031 0.000 0.982 95 G CA 0.395 45.469 45.100 -0.044 0.000 0.641 95 G HN 0.523 nan 8.290 nan 0.000 0.527 96 E N 0.959 121.168 120.200 0.015 0.000 2.107 96 E HA -0.086 4.267 4.350 0.005 0.000 0.191 96 E C 2.775 179.390 176.600 0.026 0.000 0.982 96 E CA 1.341 57.786 56.400 0.075 0.000 0.809 96 E CB -0.284 29.542 29.700 0.211 0.000 0.756 96 E HN 0.767 nan 8.360 nan 0.000 0.459 97 S N 1.443 117.025 115.700 -0.196 0.000 2.390 97 S HA -0.241 4.232 4.470 0.005 0.000 0.234 97 S C 2.252 176.697 174.600 -0.259 0.000 1.063 97 S CA 1.898 59.742 58.200 -0.593 0.000 1.108 97 S CB -0.980 61.551 63.200 -1.114 0.000 0.975 97 S HN 0.109 nan 8.310 nan 0.000 0.442 98 V N 2.069 121.887 119.914 -0.159 0.000 2.392 98 V HA -0.158 3.965 4.120 0.005 0.000 0.249 98 V C 2.866 178.946 176.094 -0.024 0.000 1.059 98 V CA 2.123 64.375 62.300 -0.080 0.000 1.051 98 V CB -0.793 30.995 31.823 -0.058 0.000 0.658 98 V HN 0.585 nan 8.190 nan 0.000 0.455 99 Q N 0.538 120.337 119.800 -0.002 0.000 2.398 99 Q HA -0.019 4.325 4.340 0.005 0.000 0.204 99 Q C 1.054 177.093 176.000 0.066 0.000 0.932 99 Q CA 0.621 56.444 55.803 0.034 0.000 0.916 99 Q CB -0.031 28.731 28.738 0.039 0.000 1.024 99 Q HN 0.854 nan 8.270 nan 0.000 0.504 100 K N -0.699 119.760 120.400 0.098 0.000 3.253 100 K HA 0.291 4.615 4.320 0.005 0.000 0.174 100 K C -2.373 174.340 176.600 0.190 0.000 1.071 100 K CA -1.237 55.138 56.287 0.145 0.000 0.836 100 K CB 1.081 33.678 32.500 0.162 0.000 0.922 100 K HN -0.263 nan 8.250 nan 0.000 0.565 101 P HA -0.270 nan 4.420 nan 0.000 0.217 101 P C 1.187 178.592 177.300 0.176 0.000 1.158 101 P CA 1.312 64.469 63.100 0.095 0.000 0.887 101 P CB 0.153 31.967 31.700 0.190 0.000 0.792 102 L N -0.628 120.726 121.223 0.218 0.000 2.079 102 L HA -0.184 4.159 4.340 0.005 0.000 0.210 102 L C 2.212 179.172 176.870 0.150 0.000 1.081 102 L CA 1.772 56.741 54.840 0.215 0.000 0.752 102 L CB -1.083 41.066 42.059 0.151 0.000 0.896 102 L HN -0.002 nan 8.230 nan 0.000 0.433 103 D N -0.772 119.688 120.400 0.100 0.000 2.117 103 D HA -0.186 4.458 4.640 0.005 0.000 0.198 103 D C 2.083 178.325 176.300 -0.097 0.000 0.982 103 D CA 1.377 55.370 54.000 -0.011 0.000 0.828 103 D CB -0.229 40.531 40.800 -0.067 0.000 0.967 103 D HN 0.304 nan 8.370 nan 0.000 0.464 104 Y N 0.074 120.333 120.300 -0.069 0.000 2.145 104 Y HA -0.194 4.359 4.550 0.005 0.000 0.286 104 Y C 2.392 178.229 175.900 -0.105 0.000 1.145 104 Y CA 1.225 59.241 58.100 -0.140 0.000 1.148 104 Y CB -0.646 37.637 38.460 -0.296 0.000 0.981 104 Y HN 0.092 nan 8.280 nan 0.000 0.507 105 Y N -0.771 119.650 120.300 0.202 0.000 2.200 105 Y HA -0.246 4.307 4.550 0.005 0.000 0.290 105 Y C 2.735 178.685 175.900 0.084 0.000 1.137 105 Y CA 1.185 59.368 58.100 0.139 0.000 1.163 105 Y CB -0.232 38.309 38.460 0.135 0.000 0.988 105 Y HN -0.031 nan 8.280 nan 0.000 0.518 106 R N 0.381 120.999 120.500 0.198 0.000 2.070 106 R HA -0.165 4.178 4.340 0.005 0.000 0.232 106 R C 2.035 178.375 176.300 0.067 0.000 1.138 106 R CA 2.130 58.295 56.100 0.107 0.000 0.936 106 R CB -0.708 29.631 30.300 0.065 0.000 0.839 106 R HN 0.167 nan 8.270 nan 0.000 0.429 107 V N 1.868 121.790 119.914 0.013 0.000 2.295 107 V HA -0.227 3.897 4.120 0.005 0.000 0.246 107 V C 1.919 178.047 176.094 0.057 0.000 1.049 107 V CA 2.054 64.350 62.300 -0.007 0.000 1.024 107 V CB -0.671 31.082 31.823 -0.117 0.000 0.648 107 V HN 0.429 nan 8.190 nan 0.000 0.447 108 N N -0.018 118.729 118.700 0.079 0.000 2.173 108 N HA 0.033 4.776 4.740 0.005 0.000 0.184 108 N C 1.755 177.355 175.510 0.150 0.000 1.025 108 N CA 1.210 54.340 53.050 0.133 0.000 0.852 108 N CB -0.276 38.293 38.487 0.137 0.000 0.998 108 N HN 0.365 nan 8.380 nan 0.000 0.427 109 L N 0.006 121.332 121.223 0.172 0.000 2.062 109 L HA 0.019 4.362 4.340 0.005 0.000 0.202 109 L C 2.138 179.053 176.870 0.075 0.000 1.079 109 L CA 1.061 55.985 54.840 0.141 0.000 0.755 109 L CB -1.064 41.118 42.059 0.205 0.000 0.913 109 L HN 0.066 nan 8.230 nan 0.000 0.445 110 T N 0.221 114.822 114.554 0.079 0.000 2.720 110 T HA -0.140 4.213 4.350 0.005 0.000 0.268 110 T C 1.823 176.540 174.700 0.028 0.000 1.037 110 T CA 1.470 63.593 62.100 0.038 0.000 1.144 110 T CB -0.591 68.302 68.868 0.040 0.000 0.864 110 T HN 0.566 nan 8.240 nan 0.000 0.444 111 G N 0.906 109.737 108.800 0.052 0.000 2.418 111 G HA2 -0.204 3.759 3.960 0.005 0.000 0.217 111 G HA3 -0.204 3.759 3.960 0.005 0.000 0.217 111 G C 1.716 176.634 174.900 0.030 0.000 1.158 111 G CA 1.391 46.522 45.100 0.052 0.000 0.771 111 G HN 0.449 nan 8.290 nan 0.000 0.545 112 T N 1.236 115.830 114.554 0.068 0.000 2.777 112 T HA -0.004 4.349 4.350 0.005 0.000 0.266 112 T C 2.397 177.033 174.700 -0.106 0.000 1.040 112 T CA 0.810 62.906 62.100 -0.007 0.000 1.141 112 T CB -0.123 68.786 68.868 0.068 0.000 0.868 112 T HN 0.241 nan 8.240 nan 0.000 0.444 113 I N 1.158 121.683 120.570 -0.076 0.000 2.163 113 I HA -0.228 3.945 4.170 0.005 0.000 0.243 113 I C 2.804 178.869 176.117 -0.087 0.000 1.085 113 I CA 1.305 62.546 61.300 -0.098 0.000 1.347 113 I CB -0.362 37.592 38.000 -0.078 0.000 1.044 113 I HN 0.204 nan 8.210 nan 0.000 0.408 114 Q N 1.129 120.891 119.800 -0.063 0.000 2.135 114 Q HA -0.241 4.102 4.340 0.005 0.000 0.204 114 Q C 2.043 177.989 176.000 -0.090 0.000 0.981 114 Q CA 1.831 57.598 55.803 -0.059 0.000 0.856 114 Q CB -0.437 28.282 28.738 -0.032 0.000 0.902 114 Q HN 0.454 nan 8.270 nan 0.000 0.425 115 L N -0.470 120.683 121.223 -0.117 0.000 2.056 115 L HA -0.059 4.285 4.340 0.005 0.000 0.207 115 L C 2.006 178.799 176.870 -0.128 0.000 1.078 115 L CA 1.631 56.378 54.840 -0.155 0.000 0.749 115 L CB -0.503 41.392 42.059 -0.273 0.000 0.901 115 L HN 0.384 nan 8.230 nan 0.000 0.433 116 L N -0.740 120.418 121.223 -0.108 0.000 2.083 116 L HA -0.202 4.142 4.340 0.005 0.000 0.209 116 L C 2.525 179.406 176.870 0.018 0.000 1.083 116 L CA 1.420 56.240 54.840 -0.032 0.000 0.752 116 L CB -0.618 41.338 42.059 -0.172 0.000 0.899 116 L HN 0.374 nan 8.230 nan 0.000 0.433 117 E N -0.029 120.141 120.200 -0.050 0.000 2.110 117 E HA -0.250 4.104 4.350 0.005 0.000 0.193 117 E C 2.131 178.700 176.600 -0.050 0.000 0.988 117 E CA 1.158 57.539 56.400 -0.032 0.000 0.804 117 E CB -0.067 29.605 29.700 -0.046 0.000 0.745 117 E HN 0.368 nan 8.360 nan 0.000 0.458 118 I N 0.681 121.162 120.570 -0.149 0.000 2.353 118 I HA -0.218 3.955 4.170 0.005 0.000 0.248 118 I C 2.135 178.022 176.117 -0.383 0.000 1.119 118 I CA 1.089 62.219 61.300 -0.282 0.000 1.417 118 I CB 0.054 37.753 38.000 -0.502 0.000 1.078 118 I HN 0.075 nan 8.210 nan 0.000 0.421 119 M N -0.064 119.340 119.600 -0.327 0.000 2.080 119 M HA -0.261 4.223 4.480 0.005 0.000 0.260 119 M C 2.353 178.647 176.300 -0.011 0.000 1.068 119 M CA 1.923 57.130 55.300 -0.154 0.000 1.109 119 M CB -0.525 32.133 32.600 0.096 0.000 1.342 119 M HN 0.140 nan 8.290 nan 0.000 0.405 120 K N 0.713 121.194 120.400 0.135 0.000 2.002 120 K HA -0.172 4.151 4.320 0.005 0.000 0.209 120 K C 1.984 178.610 176.600 0.042 0.000 1.048 120 K CA 1.658 58.045 56.287 0.166 0.000 0.930 120 K CB -0.203 32.456 32.500 0.265 0.000 0.714 120 K HN 0.268 nan 8.250 nan 0.000 0.438 121 A N 1.139 123.969 122.820 0.017 0.000 1.917 121 A HA -0.199 4.124 4.320 0.005 0.000 0.219 121 A C 1.643 179.140 177.584 -0.144 0.000 1.182 121 A CA 1.666 53.670 52.037 -0.056 0.000 0.633 121 A CB -0.805 18.165 19.000 -0.050 0.000 0.819 121 A HN 0.516 nan 8.150 nan 0.000 0.448 122 H N -1.519 117.529 119.070 -0.036 0.000 2.529 122 H HA 0.265 4.825 4.556 0.005 0.000 0.277 122 H C 1.471 176.823 175.328 0.040 0.000 1.004 122 H CA 0.376 56.450 56.048 0.044 0.000 1.167 122 H CB -0.011 29.861 29.762 0.183 0.000 1.445 122 H HN 0.670 nan 8.280 nan 0.000 0.554 123 G N 1.470 110.296 108.800 0.044 0.000 2.221 123 G HA2 -0.272 3.692 3.960 0.005 0.000 0.265 123 G HA3 -0.272 3.692 3.960 0.005 0.000 0.265 123 G C 0.197 175.066 174.900 -0.052 0.000 1.041 123 G CA 0.403 45.483 45.100 -0.033 0.000 0.807 123 G HN 0.247 nan 8.290 nan 0.000 0.502 124 V N 0.246 120.144 119.914 -0.028 0.000 2.217 124 V HA 0.311 4.434 4.120 0.005 0.000 0.264 124 V C 0.762 176.643 176.094 -0.355 0.000 1.107 124 V CA -0.161 62.126 62.300 -0.021 0.000 0.913 124 V CB 0.875 32.863 31.823 0.275 0.000 1.153 124 V HN 0.377 nan 8.190 nan 0.000 0.469 125 K N 3.031 123.058 120.400 -0.621 0.000 3.141 125 K HA 0.353 4.677 4.320 0.005 0.000 0.248 125 K C -0.220 175.972 176.600 -0.680 0.000 1.282 125 K CA -0.141 55.310 56.287 -1.392 0.000 1.251 125 K CB 0.058 31.597 32.500 -1.601 0.000 1.533 125 K HN 0.450 nan 8.250 nan 0.000 0.409 126 N N 1.724 120.250 118.700 -0.290 0.000 2.519 126 N HA 0.258 5.001 4.740 0.005 0.000 0.286 126 N C -1.772 173.787 175.510 0.083 0.000 1.079 126 N CA -0.570 52.469 53.050 -0.018 0.000 0.878 126 N CB 2.043 40.525 38.487 -0.008 0.000 1.375 126 N HN 0.074 nan 8.380 nan 0.000 0.514 127 L N 1.861 123.195 121.223 0.186 0.000 2.388 127 L HA 0.672 5.016 4.340 0.005 0.000 0.264 127 L C -1.435 175.519 176.870 0.140 0.000 0.998 127 L CA -0.724 54.227 54.840 0.185 0.000 0.817 127 L CB 2.198 44.435 42.059 0.297 0.000 1.338 127 L HN 0.173 nan 8.230 nan 0.000 0.414 128 V N 4.541 124.518 119.914 0.105 0.000 2.444 128 V HA 0.465 4.589 4.120 0.005 0.000 0.294 128 V C -0.818 175.334 176.094 0.096 0.000 1.022 128 V CA -0.417 61.922 62.300 0.065 0.000 0.850 128 V CB 1.335 33.163 31.823 0.008 0.000 0.992 128 V HN 0.660 nan 8.190 nan 0.000 0.426 129 F N 3.076 122.973 119.950 -0.088 0.000 2.495 129 F HA 0.542 5.073 4.527 0.005 0.000 0.327 129 F C 0.624 176.290 175.800 -0.223 0.000 1.103 129 F CA -0.330 57.597 58.000 -0.122 0.000 0.949 129 F CB 1.974 40.925 39.000 -0.081 0.000 1.142 129 F HN 0.410 nan 8.300 nan 0.000 0.457 130 S N 4.335 119.340 115.700 -1.158 0.000 2.498 130 S HA 0.175 4.648 4.470 0.005 0.000 0.314 130 S C 0.004 173.581 174.600 -1.705 0.000 1.141 130 S CA -0.304 57.173 58.200 -1.204 0.000 1.087 130 S CB 0.545 63.398 63.200 -0.579 0.000 1.178 130 S HN 0.659 nan 8.310 nan 0.000 0.533 131 S N 2.299 117.225 115.700 -1.290 0.000 2.677 131 S HA 0.801 5.274 4.470 0.005 0.000 0.290 131 S C -0.138 174.061 174.600 -0.669 0.000 1.124 131 S CA -0.557 57.165 58.200 -0.797 0.000 1.017 131 S CB 1.445 64.445 63.200 -0.332 0.000 1.215 131 S HN 0.590 nan 8.310 nan 0.000 0.524 132 S N -1.033 114.419 115.700 -0.414 0.000 2.537 132 S HA 0.601 5.074 4.470 0.005 0.000 0.270 132 S C 0.279 174.653 174.600 -0.377 0.000 1.142 132 S CA 0.019 58.029 58.200 -0.316 0.000 0.870 132 S CB 1.006 64.107 63.200 -0.165 0.000 1.112 132 S HN 1.062 nan 8.310 nan 0.000 0.466 133 A N 2.306 124.829 122.820 -0.495 0.000 2.178 133 A HA 0.058 4.381 4.320 0.005 0.000 0.218 133 A C 1.700 179.092 177.584 -0.321 0.000 1.157 133 A CA 2.026 53.707 52.037 -0.594 0.000 0.689 133 A CB -1.184 17.013 19.000 -1.337 0.000 0.787 133 A HN 0.893 nan 8.150 nan 0.000 0.465 134 T N 0.085 114.493 114.554 -0.244 0.000 2.929 134 T HA -0.107 4.246 4.350 0.005 0.000 0.271 134 T C 1.866 176.451 174.700 -0.191 0.000 1.085 134 T CA 1.434 63.443 62.100 -0.150 0.000 1.125 134 T CB -0.677 68.163 68.868 -0.047 0.000 0.874 134 T HN 0.717 nan 8.240 nan 0.000 0.494 135 V N -1.190 118.545 119.914 -0.297 0.000 2.720 135 V HA -0.132 3.991 4.120 0.005 0.000 0.256 135 V C 1.802 177.692 176.094 -0.339 0.000 1.082 135 V CA 1.151 63.261 62.300 -0.316 0.000 1.101 135 V CB -1.375 30.279 31.823 -0.283 0.000 0.693 135 V HN 0.532 nan 8.190 nan 0.000 0.479 136 Y N 2.113 122.301 120.300 -0.187 0.000 2.561 136 Y HA 0.439 4.992 4.550 0.006 0.000 0.291 136 Y C 1.991 177.800 175.900 -0.151 0.000 1.141 136 Y CA 0.503 58.492 58.100 -0.185 0.000 1.303 136 Y CB -0.318 37.905 38.460 -0.395 0.000 1.015 136 Y HN 0.593 nan 8.280 nan 0.000 0.547 137 G N 1.000 109.781 108.800 -0.032 0.000 2.601 137 G HA2 -0.367 3.596 3.960 0.005 0.000 0.252 137 G HA3 -0.367 3.596 3.960 0.005 0.000 0.252 137 G C -0.537 174.348 174.900 -0.026 0.000 1.294 137 G CA -0.284 44.790 45.100 -0.043 0.000 0.912 137 G HN 0.362 nan 8.290 nan 0.000 0.574 138 N N 2.142 120.835 118.700 -0.012 0.000 2.440 138 N HA 0.386 5.130 4.740 0.005 0.000 0.265 138 N C -2.026 173.482 175.510 -0.003 0.000 1.239 138 N CA -0.873 52.169 53.050 -0.013 0.000 0.909 138 N CB 0.351 38.840 38.487 0.004 0.000 1.066 138 N HN 0.383 nan 8.380 nan 0.000 0.474 139 P HA -0.002 nan 4.420 nan 0.000 0.261 139 P C -0.020 177.308 177.300 0.046 0.000 1.183 139 P CA 0.304 63.333 63.100 -0.118 0.000 0.761 139 P CB 0.470 32.026 31.700 -0.240 0.000 0.785 140 Q N 2.034 121.996 119.800 0.270 0.000 2.302 140 Q HA 0.025 4.368 4.340 0.005 0.000 0.202 140 Q C -0.029 176.082 176.000 0.185 0.000 0.936 140 Q CA 0.932 56.817 55.803 0.137 0.000 0.886 140 Q CB 0.021 28.751 28.738 -0.013 0.000 0.986 140 Q HN 0.655 nan 8.270 nan 0.000 0.487 141 Y N -2.952 117.412 120.300 0.105 0.000 2.624 141 Y HA 0.652 5.206 4.550 0.006 0.000 0.334 141 Y C -1.619 174.231 175.900 -0.084 0.000 1.155 141 Y CA -1.527 56.578 58.100 0.008 0.000 1.046 141 Y CB 1.036 39.498 38.460 0.004 0.000 1.316 141 Y HN -0.270 nan 8.280 nan 0.000 0.457 142 L N 3.189 124.437 121.223 0.040 0.000 2.422 142 L HA 0.661 5.005 4.340 0.005 0.000 0.264 142 L C -2.372 174.455 176.870 -0.072 0.000 0.984 142 L CA -1.943 52.738 54.840 -0.264 0.000 0.819 142 L CB 2.642 44.362 42.059 -0.566 0.000 1.330 142 L HN 0.598 nan 8.230 nan 0.000 0.410 143 P HA 0.259 nan 4.420 nan 0.000 0.274 143 P C -1.002 176.167 177.300 -0.218 0.000 1.246 143 P CA -0.459 62.457 63.100 -0.308 0.000 0.795 143 P CB 0.798 32.483 31.700 -0.026 0.000 1.006 144 L N 1.994 123.006 121.223 -0.352 0.000 2.313 144 L HA 0.213 4.556 4.340 0.005 0.000 0.282 144 L C 0.834 177.548 176.870 -0.260 0.000 1.092 144 L CA -0.450 54.099 54.840 -0.485 0.000 0.831 144 L CB 0.172 41.785 42.059 -0.743 0.000 1.159 144 L HN 0.472 nan 8.230 nan 0.000 0.442 145 D N 1.217 121.539 120.400 -0.130 0.000 2.385 145 D HA 0.150 4.793 4.640 0.005 0.000 0.254 145 D C 0.489 176.849 176.300 0.099 0.000 1.053 145 D CA -0.769 53.263 54.000 0.053 0.000 0.992 145 D CB 1.047 41.937 40.800 0.150 0.000 1.145 145 D HN 0.298 nan 8.370 nan 0.000 0.523 146 E N 0.009 120.338 120.200 0.215 0.000 2.265 146 E HA -0.034 4.319 4.350 0.005 0.000 0.196 146 E C 1.646 178.411 176.600 0.276 0.000 0.996 146 E CA 1.442 58.019 56.400 0.295 0.000 0.832 146 E CB -0.352 29.465 29.700 0.196 0.000 0.756 146 E HN 0.572 nan 8.360 nan 0.000 0.491 147 A N 0.581 123.533 122.820 0.221 0.000 2.206 147 A HA -0.082 4.241 4.320 0.005 0.000 0.211 147 A C 0.869 178.604 177.584 0.252 0.000 1.158 147 A CA 0.055 52.216 52.037 0.205 0.000 0.761 147 A CB -0.496 18.598 19.000 0.157 0.000 0.801 147 A HN 0.266 nan 8.150 nan 0.000 0.473 148 H N 1.266 120.420 119.070 0.140 0.000 2.871 148 H HA 0.164 4.723 4.556 0.005 0.000 0.355 148 H C -2.429 172.981 175.328 0.137 0.000 1.092 148 H CA -1.373 54.690 56.048 0.026 0.000 1.420 148 H CB 0.661 30.149 29.762 -0.458 0.000 1.400 148 H HN 0.062 nan 8.280 nan 0.000 0.604 149 P HA 0.012 nan 4.420 nan 0.000 0.267 149 P C -0.629 176.806 177.300 0.226 0.000 1.200 149 P CA 0.185 63.325 63.100 0.065 0.000 0.772 149 P CB 0.424 32.071 31.700 -0.088 0.000 0.855 150 T N -1.564 113.020 114.554 0.050 0.000 2.906 150 T HA 0.773 5.126 4.350 0.005 0.000 0.295 150 T C 0.049 174.395 174.700 -0.590 0.000 1.075 150 T CA -0.110 61.907 62.100 -0.138 0.000 1.005 150 T CB 1.767 70.606 68.868 -0.049 0.000 1.136 150 T HN 0.791 nan 8.240 nan 0.000 0.498 151 G N -0.161 108.011 108.800 -1.045 0.000 2.566 151 G HA2 0.385 4.349 3.960 0.005 0.000 0.599 151 G HA3 0.385 4.349 3.960 0.005 0.000 0.599 151 G C 0.498 175.049 174.900 -0.583 0.000 1.292 151 G CA 0.255 44.419 45.100 -1.559 0.000 0.922 151 G HN 2.511 nan 8.290 nan 0.000 0.514 152 G N -1.966 106.619 108.800 -0.358 0.000 2.295 152 G HA2 0.052 4.015 3.960 0.005 0.000 0.287 152 G HA3 0.052 4.015 3.960 0.005 0.000 0.287 152 G C 0.791 175.604 174.900 -0.146 0.000 1.055 152 G CA 1.025 46.029 45.100 -0.160 0.000 0.922 152 G HN 1.857 nan 8.290 nan 0.000 0.503 153 C N -0.528 118.671 119.300 -0.168 0.000 2.580 153 C HA 0.564 5.027 4.460 0.005 0.000 0.371 153 C C 2.232 177.172 174.990 -0.082 0.000 1.308 153 C CA 0.315 59.251 59.018 -0.137 0.000 2.428 153 C CB 0.928 28.569 27.740 -0.165 0.000 2.529 153 C HN 0.621 nan 8.230 nan 0.000 0.657 154 T N 1.493 116.006 114.554 -0.069 0.000 2.978 154 T HA -0.012 4.342 4.350 0.005 0.000 0.262 154 T C 0.573 175.244 174.700 -0.049 0.000 1.063 154 T CA 1.034 63.106 62.100 -0.046 0.000 1.140 154 T CB -0.272 68.575 68.868 -0.036 0.000 0.886 154 T HN 0.872 nan 8.240 nan 0.000 0.470 155 N N 0.244 118.902 118.700 -0.069 0.000 2.380 155 N HA 0.329 5.072 4.740 0.005 0.000 0.290 155 N C -2.885 172.542 175.510 -0.137 0.000 1.236 155 N CA -2.463 50.533 53.050 -0.089 0.000 0.780 155 N CB 1.259 39.689 38.487 -0.096 0.000 1.438 155 N HN -0.266 nan 8.380 nan 0.000 0.491 156 P HA -0.151 nan 4.420 nan 0.000 0.217 156 P C 1.049 178.097 177.300 -0.419 0.000 1.148 156 P CA 1.373 64.284 63.100 -0.315 0.000 0.828 156 P CB -0.079 31.382 31.700 -0.398 0.000 0.783 157 Y N 0.512 120.492 120.300 -0.532 0.000 2.133 157 Y HA -0.059 4.494 4.550 0.005 0.000 0.287 157 Y C 2.511 178.284 175.900 -0.212 0.000 1.134 157 Y CA 2.171 60.025 58.100 -0.409 0.000 1.133 157 Y CB -1.064 37.139 38.460 -0.427 0.000 0.987 157 Y HN -0.119 nan 8.280 nan 0.000 0.502 158 G N -0.035 108.631 108.800 -0.224 0.000 2.408 158 G HA2 -0.247 3.717 3.960 0.005 0.000 0.217 158 G HA3 -0.247 3.717 3.960 0.005 0.000 0.217 158 G C 1.638 176.348 174.900 -0.317 0.000 1.150 158 G CA 0.861 45.784 45.100 -0.295 0.000 0.776 158 G HN 0.352 nan 8.290 nan 0.000 0.542 159 K N 0.884 121.092 120.400 -0.321 0.000 2.057 159 K HA -0.114 4.209 4.320 0.005 0.000 0.207 159 K C 3.009 179.189 176.600 -0.699 0.000 1.049 159 K CA 1.530 57.508 56.287 -0.516 0.000 0.931 159 K CB -0.153 32.064 32.500 -0.471 0.000 0.714 159 K HN 0.424 nan 8.250 nan 0.000 0.440 160 S N 0.784 116.254 115.700 -0.383 0.000 2.370 160 S HA -0.176 4.297 4.470 0.005 0.000 0.226 160 S C 1.802 176.312 174.600 -0.149 0.000 1.033 160 S CA 1.044 59.150 58.200 -0.156 0.000 1.011 160 S CB -0.194 62.974 63.200 -0.053 0.000 0.852 160 S HN 0.109 nan 8.310 nan 0.000 0.457 161 K N 0.583 120.825 120.400 -0.263 0.000 2.057 161 K HA 0.053 4.376 4.320 0.005 0.000 0.206 161 K C 1.803 178.394 176.600 -0.015 0.000 1.050 161 K CA 1.157 57.368 56.287 -0.126 0.000 0.935 161 K CB -0.894 31.431 32.500 -0.292 0.000 0.715 161 K HN 0.571 nan 8.250 nan 0.000 0.439 162 F N 1.246 121.071 119.950 -0.209 0.000 2.146 162 F HA -0.158 4.372 4.527 0.005 0.000 0.298 162 F C 1.895 177.728 175.800 0.054 0.000 1.096 162 F CA 1.094 59.023 58.000 -0.117 0.000 1.275 162 F CB -0.309 38.599 39.000 -0.152 0.000 1.008 162 F HN -0.161 nan 8.300 nan 0.000 0.480 163 F N 0.885 120.687 119.950 -0.246 0.000 2.126 163 F HA -0.186 4.344 4.527 0.005 0.000 0.299 163 F C 2.414 178.007 175.800 -0.345 0.000 1.096 163 F CA 1.070 58.865 58.000 -0.342 0.000 1.255 163 F CB -1.563 37.363 39.000 -0.123 0.000 0.997 163 F HN 0.030 nan 8.300 nan 0.000 0.479 164 I N -0.108 120.417 120.570 -0.075 0.000 2.226 164 I HA -0.263 3.910 4.170 0.005 0.000 0.245 164 I C 2.302 178.190 176.117 -0.382 0.000 1.100 164 I CA 1.322 62.458 61.300 -0.273 0.000 1.374 164 I CB -0.518 37.245 38.000 -0.396 0.000 1.057 164 I HN 0.144 nan 8.210 nan 0.000 0.413 165 E N 0.507 120.536 120.200 -0.286 0.000 2.085 165 E HA -0.227 4.126 4.350 0.005 0.000 0.194 165 E C 2.110 178.533 176.600 -0.295 0.000 0.994 165 E CA 1.049 57.300 56.400 -0.248 0.000 0.801 165 E CB -0.059 29.566 29.700 -0.124 0.000 0.743 165 E HN 0.423 nan 8.360 nan 0.000 0.453 166 E N 0.381 120.345 120.200 -0.393 0.000 2.110 166 E HA -0.146 4.207 4.350 0.005 0.000 0.193 166 E C 2.064 178.486 176.600 -0.297 0.000 0.988 166 E CA 0.945 57.120 56.400 -0.375 0.000 0.804 166 E CB -0.186 29.190 29.700 -0.539 0.000 0.745 166 E HN 0.369 nan 8.360 nan 0.000 0.458 167 M N -0.016 119.403 119.600 -0.301 0.000 2.117 167 M HA -0.122 4.362 4.480 0.005 0.000 0.262 167 M C 2.379 178.487 176.300 -0.320 0.000 1.065 167 M CA 1.288 56.415 55.300 -0.287 0.000 1.114 167 M CB -0.359 32.079 32.600 -0.271 0.000 1.361 167 M HN 0.044 nan 8.290 nan 0.000 0.408 168 I N -0.451 119.911 120.570 -0.347 0.000 2.315 168 I HA -0.263 3.910 4.170 0.005 0.000 0.248 168 I C 2.545 178.484 176.117 -0.296 0.000 1.117 168 I CA 1.204 62.282 61.300 -0.370 0.000 1.404 168 I CB -0.413 37.371 38.000 -0.359 0.000 1.071 168 I HN 0.248 nan 8.210 nan 0.000 0.419 169 R N 0.702 121.062 120.500 -0.234 0.000 2.091 169 R HA -0.181 4.163 4.340 0.005 0.000 0.238 169 R C 1.912 178.108 176.300 -0.174 0.000 1.136 169 R CA 1.763 57.760 56.100 -0.172 0.000 0.959 169 R CB -0.387 29.827 30.300 -0.143 0.000 0.856 169 R HN 0.341 nan 8.270 nan 0.000 0.437 170 D N 0.709 120.989 120.400 -0.199 0.000 2.123 170 D HA -0.167 4.477 4.640 0.005 0.000 0.196 170 D C 1.798 177.973 176.300 -0.208 0.000 0.992 170 D CA 0.850 54.740 54.000 -0.183 0.000 0.833 170 D CB -0.260 40.428 40.800 -0.186 0.000 0.954 170 D HN 0.049 nan 8.370 nan 0.000 0.455 171 L N 0.507 121.548 121.223 -0.303 0.000 2.046 171 L HA -0.149 4.194 4.340 0.005 0.000 0.208 171 L C 2.122 178.786 176.870 -0.343 0.000 1.077 171 L CA 1.599 56.189 54.840 -0.417 0.000 0.747 171 L CB -0.618 41.018 42.059 -0.706 0.000 0.896 171 L HN 0.061 nan 8.230 nan 0.000 0.432 172 C N -0.892 118.247 119.300 -0.268 0.000 2.422 172 C HA -0.130 4.333 4.460 0.005 0.000 0.279 172 C C 2.743 177.710 174.990 -0.038 0.000 1.305 172 C CA 0.873 59.836 59.018 -0.092 0.000 1.757 172 C CB -0.795 26.915 27.740 -0.051 0.000 1.962 172 C HN 0.663 nan 8.230 nan 0.000 0.499 173 Q N 1.357 121.114 119.800 -0.071 0.000 2.046 173 Q HA -0.036 4.307 4.340 0.005 0.000 0.200 173 Q C 2.247 178.228 176.000 -0.031 0.000 0.975 173 Q CA 2.235 58.011 55.803 -0.045 0.000 0.836 173 Q CB -0.477 28.225 28.738 -0.061 0.000 0.896 173 Q HN 0.598 nan 8.270 nan 0.000 0.428 174 A N -0.266 122.522 122.820 -0.053 0.000 1.969 174 A HA -0.069 4.254 4.320 0.005 0.000 0.218 174 A C 0.502 178.092 177.584 0.011 0.000 1.169 174 A CA 1.406 53.423 52.037 -0.034 0.000 0.635 174 A CB -0.079 18.884 19.000 -0.061 0.000 0.810 174 A HN 0.386 nan 8.150 nan 0.000 0.445 175 D N -1.344 119.084 120.400 0.047 0.000 2.421 175 D HA 0.325 4.969 4.640 0.005 0.000 0.254 175 D C 0.265 176.663 176.300 0.164 0.000 1.238 175 D CA -0.526 53.554 54.000 0.133 0.000 0.919 175 D CB 0.839 41.794 40.800 0.259 0.000 1.152 175 D HN -0.201 nan 8.370 nan 0.000 0.552 176 K N 1.132 121.593 120.400 0.103 0.000 2.519 176 K HA -0.026 4.297 4.320 0.005 0.000 0.196 176 K C 1.663 178.325 176.600 0.103 0.000 1.041 176 K CA 0.832 57.174 56.287 0.091 0.000 0.954 176 K CB -0.609 31.924 32.500 0.054 0.000 0.774 176 K HN 0.614 nan 8.250 nan 0.000 0.480 177 T N -3.796 110.826 114.554 0.114 0.000 3.067 177 T HA -0.021 4.333 4.350 0.005 0.000 0.261 177 T C 0.710 175.444 174.700 0.057 0.000 1.110 177 T CA -0.374 61.760 62.100 0.057 0.000 1.113 177 T CB -0.126 68.744 68.868 0.003 0.000 0.917 177 T HN 0.053 nan 8.240 nan 0.000 0.499 178 W N 2.707 124.008 121.300 0.002 0.000 2.170 178 W HA 0.474 5.137 4.660 0.005 0.000 0.336 178 W C 0.045 176.567 176.519 0.005 0.000 1.283 178 W CA -0.382 56.963 57.345 0.001 0.000 1.224 178 W CB 0.450 29.900 29.460 -0.016 0.000 1.132 178 W HN 0.082 nan 8.180 nan 0.000 0.571 179 N N 2.048 120.915 118.700 0.278 0.000 2.295 179 N HA 0.656 5.400 4.740 0.005 0.000 0.293 179 N C -1.179 174.476 175.510 0.242 0.000 1.040 179 N CA -0.490 52.676 53.050 0.193 0.000 0.840 179 N CB 1.582 40.135 38.487 0.110 0.000 1.468 179 N HN 0.346 nan 8.380 nan 0.000 0.478 180 V N 0.263 120.283 119.914 0.177 0.000 2.808 180 V HA 0.607 4.730 4.120 0.005 0.000 0.308 180 V C -0.684 175.465 176.094 0.092 0.000 1.099 180 V CA -0.743 61.647 62.300 0.149 0.000 0.920 180 V CB 2.279 34.168 31.823 0.110 0.000 1.014 180 V HN 0.270 nan 8.190 nan 0.000 0.425 181 V N 5.860 125.832 119.914 0.096 0.000 2.378 181 V HA 0.540 4.663 4.120 0.005 0.000 0.288 181 V C -0.131 176.001 176.094 0.065 0.000 1.016 181 V CA -0.598 61.753 62.300 0.086 0.000 0.840 181 V CB 1.213 33.113 31.823 0.129 0.000 0.994 181 V HN 0.719 nan 8.190 nan 0.000 0.431 182 L N 6.354 127.592 121.223 0.025 0.000 2.257 182 L HA 0.556 4.899 4.340 0.005 0.000 0.290 182 L C -0.576 176.273 176.870 -0.034 0.000 1.044 182 L CA -0.358 54.506 54.840 0.040 0.000 0.810 182 L CB 0.987 43.075 42.059 0.047 0.000 1.193 182 L HN 0.424 nan 8.230 nan 0.000 0.425 183 L N 4.715 125.864 121.223 -0.123 0.000 2.262 183 L HA 0.441 4.785 4.340 0.005 0.000 0.288 183 L C 0.229 176.937 176.870 -0.270 0.000 1.035 183 L CA -0.420 54.338 54.840 -0.136 0.000 0.820 183 L CB 1.033 43.002 42.059 -0.149 0.000 1.204 183 L HN 0.560 nan 8.230 nan 0.000 0.424 184 R N 3.207 123.656 120.500 -0.084 0.000 2.296 184 R HA 0.287 4.630 4.340 0.005 0.000 0.327 184 R C -1.000 175.345 176.300 0.074 0.000 1.137 184 R CA -0.581 55.438 56.100 -0.136 0.000 1.020 184 R CB 0.246 30.499 30.300 -0.079 0.000 1.110 184 R HN 0.314 nan 8.270 nan 0.000 0.499 185 Y N 2.230 122.510 120.300 -0.034 0.000 2.397 185 Y HA 0.067 4.620 4.550 0.005 0.000 0.335 185 Y C 1.027 176.921 175.900 -0.011 0.000 1.213 185 Y CA -0.716 57.428 58.100 0.072 0.000 1.391 185 Y CB 0.115 38.610 38.460 0.058 0.000 1.293 185 Y HN 0.376 nan 8.280 nan 0.000 0.557 186 F N 0.556 120.650 119.950 0.240 0.000 2.562 186 F HA 0.199 4.729 4.527 0.006 0.000 0.202 186 F C 0.402 176.267 175.800 0.107 0.000 1.177 186 F CA -0.196 57.889 58.000 0.141 0.000 0.937 186 F CB 0.016 39.083 39.000 0.112 0.000 1.520 186 F HN 0.275 nan 8.300 nan 0.000 0.667 187 N N 1.109 119.948 118.700 0.232 0.000 2.707 187 N HA 0.291 5.034 4.740 0.005 0.000 0.235 187 N C -2.827 172.813 175.510 0.216 0.000 1.028 187 N CA -1.543 51.582 53.050 0.126 0.000 0.906 187 N CB 0.782 39.184 38.487 -0.142 0.000 1.131 187 N HN -0.128 nan 8.380 nan 0.000 0.509 188 P HA 0.091 nan 4.420 nan 0.000 0.267 188 P C -0.080 177.366 177.300 0.244 0.000 1.205 188 P CA 0.126 63.317 63.100 0.152 0.000 0.765 188 P CB 1.164 32.880 31.700 0.026 0.000 0.828 189 T N 0.819 115.468 114.554 0.159 0.000 2.731 189 T HA 0.669 5.022 4.350 0.005 0.000 0.300 189 T C -0.426 174.222 174.700 -0.086 0.000 1.283 189 T CA 0.475 62.654 62.100 0.132 0.000 1.005 189 T CB 0.927 69.872 68.868 0.128 0.000 1.420 189 T HN 0.706 nan 8.240 nan 0.000 0.503 190 G N 0.469 109.188 108.800 -0.134 0.000 2.660 190 G HA2 0.471 4.434 3.960 0.005 0.000 0.215 190 G HA3 0.471 4.434 3.960 0.005 0.000 0.215 190 G C -0.327 174.437 174.900 -0.227 0.000 1.345 190 G CA -0.110 44.757 45.100 -0.390 0.000 0.877 190 G HN 1.939 nan 8.290 nan 0.000 0.549 191 A N -1.755 120.939 122.820 -0.209 0.000 2.586 191 A HA 0.688 5.012 4.320 0.005 0.000 0.291 191 A C -0.302 177.465 177.584 0.304 0.000 1.062 191 A CA 0.471 52.547 52.037 0.064 0.000 0.666 191 A CB 0.787 19.813 19.000 0.044 0.000 1.281 191 A HN 2.045 nan 8.150 nan 0.000 0.421 192 H N 1.040 120.364 119.070 0.423 0.000 3.038 192 H HA 0.192 4.751 4.556 0.005 0.000 0.338 192 H C 1.510 176.952 175.328 0.191 0.000 1.041 192 H CA 0.950 57.171 56.048 0.288 0.000 1.394 192 H CB 1.211 31.059 29.762 0.144 0.000 1.357 192 H HN 0.866 nan 8.280 nan 0.000 0.600 193 A N 3.646 126.256 122.820 -0.350 0.000 2.076 193 A HA -0.206 4.117 4.320 0.005 0.000 0.220 193 A C 2.460 180.053 177.584 0.016 0.000 1.160 193 A CA 1.672 53.631 52.037 -0.129 0.000 0.653 193 A CB -0.654 18.235 19.000 -0.185 0.000 0.801 193 A HN 0.807 nan 8.150 nan 0.000 0.455 194 S N -1.684 114.114 115.700 0.164 0.000 2.423 194 S HA 0.245 4.718 4.470 0.005 0.000 0.231 194 S C 1.710 176.431 174.600 0.201 0.000 1.014 194 S CA 1.346 59.697 58.200 0.251 0.000 0.965 194 S CB -0.645 62.783 63.200 0.379 0.000 0.785 194 S HN 1.946 nan 8.310 nan 0.000 0.495 195 G N -0.296 108.648 108.800 0.239 0.000 2.179 195 G HA2 -0.296 3.667 3.960 0.005 0.000 0.260 195 G HA3 -0.296 3.667 3.960 0.005 0.000 0.260 195 G C 0.796 175.886 174.900 0.318 0.000 0.977 195 G CA 0.221 45.465 45.100 0.240 0.000 0.641 195 G HN 0.637 nan 8.290 nan 0.000 0.533 196 C N 0.350 119.809 119.300 0.265 0.000 2.495 196 C HA 0.521 4.985 4.460 0.005 0.000 0.275 196 C C 1.359 176.543 174.990 0.323 0.000 1.392 196 C CA 0.852 60.033 59.018 0.271 0.000 1.766 196 C CB -1.258 26.578 27.740 0.159 0.000 1.933 196 C HN 0.701 nan 8.230 nan 0.000 0.519 197 I N -1.819 118.778 120.570 0.045 0.000 2.934 197 I HA 0.913 5.087 4.170 0.005 0.000 0.306 197 I C -0.082 175.422 176.117 -1.021 0.000 1.110 197 I CA -0.397 60.697 61.300 -0.345 0.000 1.019 197 I CB 1.871 39.745 38.000 -0.209 0.000 1.227 197 I HN 0.153 nan 8.210 nan 0.000 0.434 198 G N 2.010 109.839 108.800 -1.619 0.000 2.340 198 G HA2 0.202 4.165 3.960 0.005 0.000 0.299 198 G HA3 0.202 4.165 3.960 0.005 0.000 0.299 198 G C -1.984 172.308 174.900 -1.013 0.000 1.291 198 G CA -0.831 43.368 45.100 -1.502 0.000 0.841 198 G HN 0.925 nan 8.290 nan 0.000 0.500 199 E N -0.305 119.383 120.200 -0.852 0.000 2.376 199 E HA 0.320 4.673 4.350 0.005 0.000 0.266 199 E C -0.961 175.563 176.600 -0.128 0.000 1.009 199 E CA -0.006 55.956 56.400 -0.729 0.000 0.902 199 E CB 0.807 29.829 29.700 -1.130 0.000 0.972 199 E HN 0.343 nan 8.360 nan 0.000 0.439 200 D N 5.964 126.351 120.400 -0.022 0.000 2.634 200 D HA 0.258 4.901 4.640 0.005 0.000 0.318 200 D C -2.394 173.939 176.300 0.055 0.000 1.226 200 D CA -1.883 52.171 54.000 0.089 0.000 0.899 200 D CB 0.515 41.433 40.800 0.196 0.000 1.025 200 D HN 0.209 nan 8.370 nan 0.000 0.501 201 P HA 0.134 nan 4.420 nan 0.000 0.271 201 P C -0.590 176.715 177.300 0.008 0.000 1.216 201 P CA -0.251 62.855 63.100 0.010 0.000 0.776 201 P CB 0.765 32.462 31.700 -0.005 0.000 0.881 202 Q N 1.281 121.096 119.800 0.025 0.000 2.271 202 Q HA 0.544 4.887 4.340 0.005 0.000 0.258 202 Q C 0.912 176.922 176.000 0.016 0.000 0.936 202 Q CA 0.047 55.863 55.803 0.021 0.000 0.909 202 Q CB 1.599 30.360 28.738 0.039 0.000 1.253 202 Q HN 0.885 nan 8.270 nan 0.000 0.440 203 G N 1.862 110.664 108.800 0.004 0.000 2.681 203 G HA2 -0.248 3.715 3.960 0.005 0.000 0.220 203 G HA3 -0.248 3.715 3.960 0.005 0.000 0.220 203 G C -0.341 174.566 174.900 0.012 0.000 1.353 203 G CA -0.795 44.312 45.100 0.012 0.000 0.872 203 G HN 0.585 nan 8.290 nan 0.000 0.557 204 I N 2.859 123.454 120.570 0.042 0.000 2.587 204 I HA 0.209 4.382 4.170 0.005 0.000 0.284 204 I C -1.456 174.734 176.117 0.121 0.000 1.134 204 I CA -1.190 60.158 61.300 0.080 0.000 1.410 204 I CB 0.603 38.690 38.000 0.144 0.000 1.392 204 I HN 0.249 nan 8.210 nan 0.000 0.545 205 P HA 0.024 nan 4.420 nan 0.000 0.268 205 P C 0.258 177.698 177.300 0.233 0.000 1.204 205 P CA -0.203 62.988 63.100 0.151 0.000 0.768 205 P CB 0.537 32.309 31.700 0.120 0.000 0.842 206 N N 3.051 121.845 118.700 0.157 0.000 2.395 206 N HA -0.071 4.672 4.740 0.005 0.000 0.175 206 N C -0.163 175.445 175.510 0.165 0.000 1.029 206 N CA 0.496 53.639 53.050 0.155 0.000 0.897 206 N CB 0.031 38.576 38.487 0.097 0.000 0.991 206 N HN 0.266 nan 8.380 nan 0.000 0.441 207 N N 1.316 120.100 118.700 0.140 0.000 2.515 207 N HA 0.042 4.785 4.740 0.005 0.000 0.279 207 N C 1.144 176.740 175.510 0.144 0.000 1.164 207 N CA -0.428 52.705 53.050 0.138 0.000 0.982 207 N CB 1.965 40.522 38.487 0.118 0.000 1.170 207 N HN 0.063 nan 8.380 nan 0.000 0.474 208 L N 1.923 123.225 121.223 0.132 0.000 1.955 208 L HA -0.148 4.195 4.340 0.005 0.000 0.213 208 L C 2.073 178.979 176.870 0.059 0.000 1.072 208 L CA 1.807 56.688 54.840 0.068 0.000 0.755 208 L CB -0.404 41.692 42.059 0.062 0.000 0.888 208 L HN 0.489 nan 8.230 nan 0.000 0.432 209 M N -0.153 119.463 119.600 0.027 0.000 2.082 209 M HA -0.147 4.337 4.480 0.005 0.000 0.258 209 M C 0.005 176.321 176.300 0.027 0.000 1.069 209 M CA 2.060 57.351 55.300 -0.015 0.000 1.102 209 M CB -2.873 29.694 32.600 -0.055 0.000 1.336 209 M HN 0.229 nan 8.290 nan 0.000 0.404 210 P HA -0.139 nan 4.420 nan 0.000 0.219 210 P C 1.721 179.034 177.300 0.023 0.000 1.150 210 P CA 1.258 64.369 63.100 0.019 0.000 0.814 210 P CB -0.365 31.335 31.700 0.002 0.000 0.787 211 Y N 0.341 120.631 120.300 -0.016 0.000 2.163 211 Y HA -0.174 4.379 4.550 0.005 0.000 0.288 211 Y C 2.275 178.160 175.900 -0.025 0.000 1.136 211 Y CA 1.127 59.216 58.100 -0.018 0.000 1.147 211 Y CB -0.712 37.734 38.460 -0.022 0.000 0.987 211 Y HN -0.319 nan 8.280 nan 0.000 0.509 212 V N 0.037 120.064 119.914 0.189 0.000 2.255 212 V HA -0.369 3.754 4.120 0.005 0.000 0.247 212 V C 2.593 178.718 176.094 0.051 0.000 1.051 212 V CA 2.292 64.650 62.300 0.097 0.000 1.018 212 V CB -1.203 30.624 31.823 0.007 0.000 0.641 212 V HN 0.656 nan 8.190 nan 0.000 0.445 213 S N -0.300 115.430 115.700 0.049 0.000 2.382 213 S HA -0.311 4.162 4.470 0.005 0.000 0.228 213 S C 1.878 176.511 174.600 0.056 0.000 1.027 213 S CA 1.802 60.062 58.200 0.101 0.000 0.991 213 S CB -0.540 62.735 63.200 0.125 0.000 0.823 213 S HN 0.719 nan 8.310 nan 0.000 0.469 214 Q N 0.317 120.078 119.800 -0.064 0.000 2.224 214 Q HA 0.037 4.381 4.340 0.005 0.000 0.203 214 Q C 2.301 178.232 176.000 -0.115 0.000 0.970 214 Q CA 1.282 56.998 55.803 -0.144 0.000 0.865 214 Q CB -0.312 28.254 28.738 -0.286 0.000 0.922 214 Q HN 0.521 nan 8.270 nan 0.000 0.445 215 V N 0.723 120.590 119.914 -0.079 0.000 2.379 215 V HA -0.210 3.913 4.120 0.005 0.000 0.245 215 V C 2.241 178.337 176.094 0.004 0.000 1.044 215 V CA 1.700 63.987 62.300 -0.021 0.000 1.036 215 V CB -0.774 31.087 31.823 0.063 0.000 0.664 215 V HN 0.360 nan 8.190 nan 0.000 0.453 216 A N -0.230 122.604 122.820 0.023 0.000 1.933 216 A HA -0.208 4.115 4.320 0.005 0.000 0.218 216 A C 2.107 179.757 177.584 0.109 0.000 1.175 216 A CA 2.045 54.083 52.037 0.001 0.000 0.628 216 A CB -0.529 18.411 19.000 -0.099 0.000 0.814 216 A HN 0.468 nan 8.150 nan 0.000 0.444 217 I N -1.370 119.322 120.570 0.204 0.000 3.111 217 I HA 0.160 4.333 4.170 0.005 0.000 0.272 217 I C 1.498 177.647 176.117 0.053 0.000 1.268 217 I CA 1.292 62.705 61.300 0.188 0.000 1.467 217 I CB 0.056 38.090 38.000 0.056 0.000 1.087 217 I HN 0.524 nan 8.210 nan 0.000 0.467 218 G N 0.346 109.155 108.800 0.015 0.000 2.144 218 G HA2 -0.328 3.635 3.960 0.005 0.000 0.218 218 G HA3 -0.328 3.635 3.960 0.005 0.000 0.218 218 G C 1.329 176.204 174.900 -0.041 0.000 0.988 218 G CA 0.372 45.464 45.100 -0.013 0.000 0.659 218 G HN 0.382 nan 8.290 nan 0.000 0.522 219 R N -0.259 120.200 120.500 -0.069 0.000 2.119 219 R HA 0.102 4.445 4.340 0.005 0.000 0.222 219 R C 0.909 177.145 176.300 -0.107 0.000 1.088 219 R CA 0.791 56.832 56.100 -0.098 0.000 0.984 219 R CB 0.004 30.222 30.300 -0.136 0.000 0.884 219 R HN 0.289 nan 8.270 nan 0.000 0.447 220 R N 0.292 120.719 120.500 -0.121 0.000 2.670 220 R HA 0.155 4.498 4.340 0.005 0.000 0.289 220 R C 0.391 176.684 176.300 -0.011 0.000 0.965 220 R CA -0.614 55.425 56.100 -0.101 0.000 0.899 220 R CB 1.411 31.556 30.300 -0.257 0.000 1.173 220 R HN 0.024 nan 8.270 nan 0.000 0.456 221 E N 1.089 121.309 120.200 0.033 0.000 2.031 221 E HA -0.030 4.323 4.350 0.005 0.000 0.193 221 E C 0.257 176.897 176.600 0.066 0.000 0.994 221 E CA 1.303 57.728 56.400 0.042 0.000 0.800 221 E CB 0.169 29.895 29.700 0.043 0.000 0.752 221 E HN 0.641 nan 8.360 nan 0.000 0.447 222 A N 0.051 122.946 122.820 0.126 0.000 2.604 222 A HA 0.470 4.793 4.320 0.005 0.000 0.295 222 A C -1.383 176.335 177.584 0.223 0.000 1.067 222 A CA -0.785 51.334 52.037 0.137 0.000 0.683 222 A CB 1.035 20.081 19.000 0.077 0.000 1.281 222 A HN 0.095 nan 8.150 nan 0.000 0.407 223 L N 0.981 122.309 121.223 0.174 0.000 2.380 223 L HA 0.412 4.755 4.340 0.005 0.000 0.273 223 L C -0.203 176.605 176.870 -0.103 0.000 1.138 223 L CA 0.264 55.125 54.840 0.035 0.000 0.832 223 L CB 0.193 42.266 42.059 0.023 0.000 1.124 223 L HN 0.658 nan 8.230 nan 0.000 0.454 224 N N 3.456 121.953 118.700 -0.338 0.000 2.422 224 N HA 0.400 5.143 4.740 0.005 0.000 0.266 224 N C -1.240 173.965 175.510 -0.510 0.000 1.007 224 N CA -0.632 52.268 53.050 -0.249 0.000 0.941 224 N CB 1.542 39.965 38.487 -0.106 0.000 1.115 224 N HN 0.398 nan 8.380 nan 0.000 0.492 225 V N 3.775 123.530 119.914 -0.265 0.000 2.364 225 V HA 0.199 4.322 4.120 0.005 0.000 0.272 225 V C -0.178 175.871 176.094 -0.075 0.000 1.036 225 V CA -0.475 61.659 62.300 -0.277 0.000 0.880 225 V CB -0.017 31.749 31.823 -0.095 0.000 0.991 225 V HN 0.646 nan 8.190 nan 0.000 0.460 226 F N 4.381 124.352 119.950 0.035 0.000 2.619 226 F HA 0.512 5.042 4.527 0.006 0.000 0.350 226 F C 1.285 177.170 175.800 0.141 0.000 1.259 226 F CA 0.117 58.158 58.000 0.068 0.000 1.204 226 F CB 0.116 39.156 39.000 0.066 0.000 1.556 226 F HN 0.786 nan 8.300 nan 0.000 0.650 227 G N 2.778 111.732 108.800 0.257 0.000 2.722 227 G HA2 -0.255 3.708 3.960 0.005 0.000 0.686 227 G HA3 -0.255 3.708 3.960 0.005 0.000 0.686 227 G C -0.338 174.649 174.900 0.145 0.000 1.282 227 G CA -0.489 44.694 45.100 0.137 0.000 0.817 227 G HN 0.773 nan 8.290 nan 0.000 0.605 228 N N -0.183 118.553 118.700 0.059 0.000 2.305 228 N HA 0.182 4.925 4.740 0.005 0.000 0.248 228 N C 0.377 175.908 175.510 0.035 0.000 1.290 228 N CA 0.595 53.694 53.050 0.083 0.000 0.873 228 N CB 0.738 39.271 38.487 0.077 0.000 1.261 228 N HN 0.671 nan 8.380 nan 0.000 0.504 229 D N -0.907 119.447 120.400 -0.077 0.000 2.538 229 D HA 0.094 4.737 4.640 0.005 0.000 0.231 229 D C -0.401 175.795 176.300 -0.173 0.000 1.229 229 D CA -0.510 53.420 54.000 -0.116 0.000 0.828 229 D CB -0.532 40.190 40.800 -0.130 0.000 1.035 229 D HN 0.095 nan 8.370 nan 0.000 0.495 230 Y N 0.783 121.107 120.300 0.040 0.000 2.289 230 Y HA 0.244 4.797 4.550 0.005 0.000 0.332 230 Y C 1.109 177.032 175.900 0.038 0.000 1.324 230 Y CA -0.791 57.333 58.100 0.040 0.000 1.478 230 Y CB 0.584 39.072 38.460 0.048 0.000 1.378 230 Y HN -0.169 nan 8.280 nan 0.000 0.558 231 D N 0.748 121.294 120.400 0.243 0.000 2.801 231 D HA 0.081 4.725 4.640 0.005 0.000 0.232 231 D C -0.668 175.713 176.300 0.135 0.000 1.128 231 D CA -0.196 53.891 54.000 0.144 0.000 1.003 231 D CB -0.753 40.114 40.800 0.111 0.000 1.110 231 D HN 0.529 nan 8.370 nan 0.000 0.477 232 T N -2.162 112.476 114.554 0.139 0.000 2.908 232 T HA 0.306 4.660 4.350 0.005 0.000 0.290 232 T C 1.188 175.937 174.700 0.081 0.000 1.034 232 T CA -0.648 61.515 62.100 0.106 0.000 1.010 232 T CB 1.644 70.575 68.868 0.106 0.000 1.068 232 T HN 0.107 nan 8.240 nan 0.000 0.481 233 E N 1.110 121.344 120.200 0.057 0.000 2.233 233 E HA -0.246 4.107 4.350 0.005 0.000 0.199 233 E C 0.960 177.587 176.600 0.045 0.000 1.004 233 E CA 2.282 58.708 56.400 0.043 0.000 0.819 233 E CB -0.268 29.447 29.700 0.025 0.000 0.738 233 E HN 0.799 nan 8.360 nan 0.000 0.478 234 D N -2.013 118.420 120.400 0.054 0.000 2.503 234 D HA 0.188 4.831 4.640 0.005 0.000 0.218 234 D C 1.358 177.699 176.300 0.068 0.000 1.183 234 D CA 0.310 54.340 54.000 0.051 0.000 0.827 234 D CB 0.374 41.195 40.800 0.035 0.000 1.034 234 D HN 0.312 nan 8.370 nan 0.000 0.510 235 G N 0.308 109.166 108.800 0.097 0.000 2.268 235 G HA2 -0.278 3.685 3.960 0.005 0.000 0.240 235 G HA3 -0.278 3.685 3.960 0.005 0.000 0.240 235 G C 0.579 175.602 174.900 0.205 0.000 1.010 235 G CA 0.611 45.789 45.100 0.129 0.000 0.618 235 G HN 0.896 nan 8.290 nan 0.000 0.516 236 T N -0.535 114.110 114.554 0.152 0.000 2.927 236 T HA 0.663 5.016 4.350 0.005 0.000 0.281 236 T C 0.990 175.760 174.700 0.116 0.000 0.998 236 T CA 0.444 62.642 62.100 0.164 0.000 1.019 236 T CB 1.759 70.661 68.868 0.056 0.000 1.061 236 T HN 1.580 nan 8.240 nan 0.000 0.518 237 G N 0.292 109.115 108.800 0.038 0.000 2.414 237 G HA2 0.455 4.418 3.960 0.005 0.000 0.236 237 G HA3 0.455 4.418 3.960 0.005 0.000 0.236 237 G C -0.608 174.298 174.900 0.010 0.000 1.293 237 G CA -0.500 44.532 45.100 -0.114 0.000 0.869 237 G HN 0.796 nan 8.290 nan 0.000 0.556 238 V N 4.221 124.137 119.914 0.002 0.000 2.555 238 V HA 0.666 4.789 4.120 0.005 0.000 0.302 238 V C -0.092 176.036 176.094 0.057 0.000 1.038 238 V CA -0.808 61.535 62.300 0.072 0.000 0.887 238 V CB 1.627 33.492 31.823 0.070 0.000 0.991 238 V HN 0.798 nan 8.190 nan 0.000 0.434 239 R N 1.753 122.271 120.500 0.030 0.000 2.774 239 R HA 0.401 4.744 4.340 0.005 0.000 0.272 239 R C -1.283 174.909 176.300 -0.181 0.000 1.000 239 R CA -0.885 55.114 56.100 -0.170 0.000 0.906 239 R CB 1.800 31.744 30.300 -0.595 0.000 1.227 239 R HN 0.672 nan 8.270 nan 0.000 0.468 240 D N 1.807 122.158 120.400 -0.083 0.000 2.468 240 D HA 0.145 4.789 4.640 0.005 0.000 0.218 240 D C -0.694 175.602 176.300 -0.007 0.000 1.155 240 D CA -0.216 53.788 54.000 0.007 0.000 0.924 240 D CB -0.130 40.688 40.800 0.030 0.000 1.029 240 D HN 0.239 nan 8.370 nan 0.000 0.515 241 Y N 2.814 123.243 120.300 0.215 0.000 2.402 241 Y HA 0.229 4.782 4.550 0.005 0.000 0.333 241 Y C 0.826 176.837 175.900 0.185 0.000 1.076 241 Y CA -0.248 57.967 58.100 0.192 0.000 1.299 241 Y CB 0.873 39.427 38.460 0.156 0.000 1.197 241 Y HN 0.282 nan 8.280 nan 0.000 0.517 242 I N 3.650 124.390 120.570 0.284 0.000 2.498 242 I HA 0.250 4.423 4.170 0.005 0.000 0.290 242 I C -0.621 175.622 176.117 0.209 0.000 1.032 242 I CA -0.959 60.490 61.300 0.248 0.000 1.073 242 I CB 0.999 39.157 38.000 0.264 0.000 1.251 242 I HN 0.625 nan 8.210 nan 0.000 0.426 243 H N 6.642 125.780 119.070 0.113 0.000 2.929 243 H HA 0.026 4.585 4.556 0.005 0.000 0.317 243 H C 0.838 176.156 175.328 -0.018 0.000 1.031 243 H CA 0.759 56.837 56.048 0.049 0.000 1.466 243 H CB 1.897 31.683 29.762 0.039 0.000 1.482 243 H HN 0.657 nan 8.280 nan 0.000 0.561 244 V N 5.953 125.838 119.914 -0.048 0.000 2.546 244 V HA -0.234 3.889 4.120 0.005 0.000 0.254 244 V C 1.997 178.052 176.094 -0.064 0.000 1.076 244 V CA 1.839 63.986 62.300 -0.255 0.000 1.087 244 V CB -0.286 31.059 31.823 -0.797 0.000 0.674 244 V HN 0.639 nan 8.190 nan 0.000 0.470 245 V N -0.086 119.994 119.914 0.276 0.000 2.358 245 V HA -0.171 3.952 4.120 0.005 0.000 0.246 245 V C 2.325 178.502 176.094 0.138 0.000 1.047 245 V CA 2.273 64.662 62.300 0.150 0.000 1.035 245 V CB -0.650 31.191 31.823 0.030 0.000 0.658 245 V HN 0.583 nan 8.190 nan 0.000 0.452 246 D N -0.222 120.281 120.400 0.172 0.000 2.117 246 D HA -0.126 4.517 4.640 0.005 0.000 0.198 246 D C 2.035 178.614 176.300 0.464 0.000 0.982 246 D CA 1.014 55.195 54.000 0.302 0.000 0.828 246 D CB -0.121 40.843 40.800 0.273 0.000 0.967 246 D HN 0.277 nan 8.370 nan 0.000 0.464 247 L N 1.178 122.568 121.223 0.278 0.000 2.012 247 L HA -0.193 4.150 4.340 0.005 0.000 0.210 247 L C 2.301 179.272 176.870 0.169 0.000 1.073 247 L CA 1.886 56.796 54.840 0.116 0.000 0.748 247 L CB -0.643 41.359 42.059 -0.094 0.000 0.891 247 L HN -0.041 nan 8.230 nan 0.000 0.431 248 A N -0.913 121.963 122.820 0.094 0.000 1.908 248 A HA -0.267 4.056 4.320 0.005 0.000 0.218 248 A C 2.305 180.003 177.584 0.189 0.000 1.181 248 A CA 2.065 54.151 52.037 0.081 0.000 0.627 248 A CB -0.544 18.467 19.000 0.019 0.000 0.818 248 A HN 0.480 nan 8.150 nan 0.000 0.445 249 K N -0.794 119.735 120.400 0.216 0.000 2.152 249 K HA -0.106 4.218 4.320 0.005 0.000 0.206 249 K C 1.995 178.706 176.600 0.185 0.000 1.048 249 K CA 0.945 57.378 56.287 0.244 0.000 0.933 249 K CB -0.414 32.277 32.500 0.319 0.000 0.721 249 K HN 0.497 nan 8.250 nan 0.000 0.447 250 G N 0.322 109.104 108.800 -0.030 0.000 2.448 250 G HA2 -0.236 3.727 3.960 0.005 0.000 0.219 250 G HA3 -0.236 3.727 3.960 0.005 0.000 0.219 250 G C 0.908 175.593 174.900 -0.359 0.000 1.127 250 G CA 0.840 45.501 45.100 -0.732 0.000 0.766 250 G HN 0.345 nan 8.290 nan 0.000 0.552 251 H N 0.017 118.994 119.070 -0.154 0.000 2.462 251 H HA 0.099 4.658 4.556 0.005 0.000 0.292 251 H C 2.493 177.766 175.328 -0.092 0.000 1.049 251 H CA 0.722 56.720 56.048 -0.084 0.000 1.334 251 H CB 0.154 29.920 29.762 0.007 0.000 1.404 251 H HN 0.255 nan 8.280 nan 0.000 0.544 252 I N 0.181 120.775 120.570 0.040 0.000 2.353 252 I HA -0.102 4.071 4.170 0.005 0.000 0.248 252 I C 2.488 178.623 176.117 0.029 0.000 1.119 252 I CA 1.090 62.380 61.300 -0.016 0.000 1.417 252 I CB -1.315 36.723 38.000 0.062 0.000 1.078 252 I HN 0.241 nan 8.210 nan 0.000 0.421 253 A N 1.236 124.074 122.820 0.031 0.000 1.933 253 A HA -0.075 4.248 4.320 0.005 0.000 0.218 253 A C 2.587 180.159 177.584 -0.020 0.000 1.175 253 A CA 1.815 53.870 52.037 0.029 0.000 0.628 253 A CB -0.673 18.357 19.000 0.050 0.000 0.814 253 A HN 0.403 nan 8.150 nan 0.000 0.444 254 A N -0.197 122.579 122.820 -0.073 0.000 1.933 254 A HA -0.057 4.266 4.320 0.005 0.000 0.218 254 A C 2.154 179.747 177.584 0.014 0.000 1.175 254 A CA 1.465 53.478 52.037 -0.040 0.000 0.628 254 A CB -0.568 18.382 19.000 -0.082 0.000 0.814 254 A HN 0.484 nan 8.150 nan 0.000 0.444 255 L N -1.131 120.094 121.223 0.004 0.000 2.017 255 L HA -0.209 4.134 4.340 0.005 0.000 0.208 255 L C 2.892 179.814 176.870 0.087 0.000 1.073 255 L CA 1.584 56.441 54.840 0.028 0.000 0.745 255 L CB -0.477 41.554 42.059 -0.048 0.000 0.894 255 L HN 0.376 nan 8.230 nan 0.000 0.432 256 R N -0.168 120.392 120.500 0.101 0.000 2.096 256 R HA -0.194 4.150 4.340 0.005 0.000 0.235 256 R C 2.286 178.636 176.300 0.084 0.000 1.127 256 R CA 1.102 57.269 56.100 0.111 0.000 0.968 256 R CB -0.213 30.153 30.300 0.110 0.000 0.861 256 R HN 0.092 nan 8.270 nan 0.000 0.440 257 K N 1.292 121.734 120.400 0.071 0.000 2.057 257 K HA -0.085 4.238 4.320 0.005 0.000 0.207 257 K C 1.880 178.534 176.600 0.091 0.000 1.049 257 K CA 1.243 57.578 56.287 0.081 0.000 0.931 257 K CB -0.332 32.224 32.500 0.095 0.000 0.714 257 K HN 0.090 nan 8.250 nan 0.000 0.440 258 L N 0.573 121.848 121.223 0.088 0.000 2.079 258 L HA -0.218 4.125 4.340 0.005 0.000 0.210 258 L C 2.063 178.978 176.870 0.074 0.000 1.081 258 L CA 1.190 56.080 54.840 0.084 0.000 0.752 258 L CB -0.448 41.657 42.059 0.077 0.000 0.896 258 L HN 0.125 nan 8.230 nan 0.000 0.433 259 K N 0.442 120.887 120.400 0.076 0.000 2.360 259 K HA -0.153 4.171 4.320 0.005 0.000 0.201 259 K C 1.587 178.223 176.600 0.059 0.000 1.046 259 K CA 1.030 57.358 56.287 0.067 0.000 0.945 259 K CB -0.187 32.357 32.500 0.073 0.000 0.750 259 K HN 0.518 nan 8.250 nan 0.000 0.464 260 E N 0.844 121.083 120.200 0.065 0.000 2.502 260 E HA -0.048 4.306 4.350 0.005 0.000 0.194 260 E C -0.358 176.276 176.600 0.058 0.000 1.062 260 E CA -0.124 56.313 56.400 0.060 0.000 0.867 260 E CB 0.156 29.897 29.700 0.067 0.000 0.888 260 E HN 0.106 nan 8.360 nan 0.000 0.510 261 Q N -0.846 118.989 119.800 0.059 0.000 2.470 261 Q HA -0.205 4.138 4.340 0.005 0.000 0.294 261 Q C 1.045 177.084 176.000 0.065 0.000 1.356 261 Q CA 0.969 56.806 55.803 0.056 0.000 0.805 261 Q CB -3.015 25.749 28.738 0.044 0.000 1.157 261 Q HN 0.627 nan 8.270 nan 0.000 0.431 262 C N -2.800 116.546 119.300 0.078 0.000 2.472 262 C HA 0.429 4.892 4.460 0.005 0.000 0.278 262 C C 1.635 176.671 174.990 0.078 0.000 1.447 262 C CA 0.486 59.554 59.018 0.085 0.000 1.773 262 C CB -1.089 26.717 27.740 0.111 0.000 1.793 262 C HN 1.112 nan 8.230 nan 0.000 0.544 263 G N -0.401 108.450 108.800 0.084 0.000 2.539 263 G HA2 -0.285 3.679 3.960 0.005 0.000 0.256 263 G HA3 -0.285 3.679 3.960 0.005 0.000 0.256 263 G C -0.161 174.785 174.900 0.076 0.000 1.233 263 G CA 0.018 45.168 45.100 0.084 0.000 0.936 263 G HN 1.247 nan 8.290 nan 0.000 0.571 264 C N 2.950 122.275 119.300 0.040 0.000 2.303 264 C HA 0.790 5.254 4.460 0.005 0.000 0.341 264 C C 0.406 175.378 174.990 -0.030 0.000 1.244 264 C CA -0.617 58.404 59.018 0.005 0.000 1.765 264 C CB -0.964 26.758 27.740 -0.030 0.000 2.379 264 C HN 0.675 nan 8.230 nan 0.000 0.530 265 R N 5.796 126.261 120.500 -0.058 0.000 2.750 265 R HA 0.684 5.027 4.340 0.005 0.000 0.281 265 R C -1.138 174.949 176.300 -0.354 0.000 0.972 265 R CA -0.625 55.351 56.100 -0.207 0.000 0.912 265 R CB 1.566 31.781 30.300 -0.142 0.000 1.187 265 R HN 0.707 nan 8.270 nan 0.000 0.464 266 I N 2.615 122.832 120.570 -0.588 0.000 2.466 266 I HA 0.435 4.609 4.170 0.005 0.000 0.289 266 I C -1.148 174.572 176.117 -0.662 0.000 1.026 266 I CA -0.843 60.191 61.300 -0.442 0.000 1.078 266 I CB 1.644 39.528 38.000 -0.193 0.000 1.249 266 I HN 0.449 nan 8.210 nan 0.000 0.429 267 Y N 3.516 123.843 120.300 0.046 0.000 2.492 267 Y HA 0.380 4.934 4.550 0.005 0.000 0.346 267 Y C -0.003 175.961 175.900 0.107 0.000 0.997 267 Y CA -1.123 57.022 58.100 0.075 0.000 1.025 267 Y CB 1.590 40.069 38.460 0.031 0.000 1.263 267 Y HN 0.436 nan 8.280 nan 0.000 0.454 268 N N 2.377 121.301 118.700 0.374 0.000 2.530 268 N HA 0.361 5.104 4.740 0.005 0.000 0.273 268 N C -1.138 174.575 175.510 0.337 0.000 1.173 268 N CA -0.111 53.198 53.050 0.432 0.000 0.967 268 N CB 0.967 39.716 38.487 0.435 0.000 1.109 268 N HN 0.566 nan 8.380 nan 0.000 0.453 269 L N 1.802 123.249 121.223 0.372 0.000 2.356 269 L HA 0.559 4.902 4.340 0.005 0.000 0.264 269 L C 0.596 177.728 176.870 0.435 0.000 1.029 269 L CA -0.547 54.420 54.840 0.211 0.000 0.897 269 L CB 1.043 43.089 42.059 -0.022 0.000 1.256 269 L HN 0.524 nan 8.230 nan 0.000 0.444 270 G N -0.178 108.835 108.800 0.355 0.000 2.708 270 G HA2 0.420 4.383 3.960 0.005 0.000 0.289 270 G HA3 0.420 4.383 3.960 0.005 0.000 0.289 270 G C 0.444 175.419 174.900 0.125 0.000 1.416 270 G CA 0.207 45.375 45.100 0.113 0.000 0.829 270 G HN 0.370 nan 8.290 nan 0.000 0.480 271 T N -3.733 110.842 114.554 0.035 0.000 3.044 271 T HA 0.375 4.728 4.350 0.005 0.000 0.255 271 T C 1.862 176.531 174.700 -0.053 0.000 1.073 271 T CA 1.223 63.325 62.100 0.004 0.000 1.125 271 T CB 0.224 69.115 68.868 0.039 0.000 0.908 271 T HN 2.393 nan 8.240 nan 0.000 0.480 272 G N 0.718 109.462 108.800 -0.093 0.000 2.175 272 G HA2 -0.195 3.768 3.960 0.005 0.000 0.244 272 G HA3 -0.195 3.768 3.960 0.005 0.000 0.244 272 G C 0.170 174.987 174.900 -0.138 0.000 0.982 272 G CA 0.160 45.210 45.100 -0.082 0.000 0.641 272 G HN 0.753 nan 8.290 nan 0.000 0.527 273 T N 0.971 115.418 114.554 -0.179 0.000 2.770 273 T HA 0.633 4.986 4.350 0.005 0.000 0.283 273 T C 0.538 174.978 174.700 -0.432 0.000 0.988 273 T CA 0.294 62.185 62.100 -0.348 0.000 0.957 273 T CB 1.748 70.438 68.868 -0.297 0.000 0.930 273 T HN 0.997 nan 8.240 nan 0.000 0.443 274 G N 1.882 110.286 108.800 -0.660 0.000 2.389 274 G HA2 0.628 4.591 3.960 0.005 0.000 0.317 274 G HA3 0.628 4.591 3.960 0.005 0.000 0.317 274 G C -1.650 172.943 174.900 -0.510 0.000 1.137 274 G CA -0.358 44.462 45.100 -0.465 0.000 0.870 274 G HN 0.576 nan 8.290 nan 0.000 0.496 275 Y N -0.034 120.301 120.300 0.058 0.000 2.477 275 Y HA 0.516 5.069 4.550 0.005 0.000 0.347 275 Y C 0.715 176.703 175.900 0.147 0.000 0.981 275 Y CA -0.878 57.282 58.100 0.100 0.000 1.033 275 Y CB 2.404 40.951 38.460 0.146 0.000 1.245 275 Y HN 0.733 nan 8.280 nan 0.000 0.455 276 S N 0.007 115.851 115.700 0.239 0.000 2.669 276 S HA 0.302 4.775 4.470 0.005 0.000 0.270 276 S C 0.852 175.515 174.600 0.104 0.000 1.225 276 S CA -0.561 57.727 58.200 0.148 0.000 0.991 276 S CB 1.037 64.283 63.200 0.076 0.000 0.987 276 S HN 0.465 nan 8.310 nan 0.000 0.552 277 V N 1.641 121.584 119.914 0.047 0.000 2.282 277 V HA -0.196 3.927 4.120 0.005 0.000 0.249 277 V C 2.415 178.426 176.094 -0.138 0.000 1.057 277 V CA 2.126 64.398 62.300 -0.046 0.000 1.032 277 V CB -1.222 30.552 31.823 -0.080 0.000 0.645 277 V HN 0.802 nan 8.190 nan 0.000 0.447 278 L N -0.694 120.436 121.223 -0.155 0.000 2.093 278 L HA -0.222 4.121 4.340 0.005 0.000 0.208 278 L C 2.673 179.460 176.870 -0.139 0.000 1.085 278 L CA 1.579 56.284 54.840 -0.224 0.000 0.755 278 L CB -0.691 41.245 42.059 -0.205 0.000 0.904 278 L HN 0.388 nan 8.230 nan 0.000 0.435 279 Q N -0.776 118.986 119.800 -0.062 0.000 2.124 279 Q HA -0.177 4.166 4.340 0.005 0.000 0.202 279 Q C 2.328 178.248 176.000 -0.134 0.000 0.977 279 Q CA 1.203 56.978 55.803 -0.045 0.000 0.850 279 Q CB -0.044 28.745 28.738 0.086 0.000 0.901 279 Q HN 0.419 nan 8.270 nan 0.000 0.429 280 M N -0.217 119.290 119.600 -0.156 0.000 2.175 280 M HA -0.112 4.372 4.480 0.005 0.000 0.264 280 M C 2.258 178.434 176.300 -0.207 0.000 1.063 280 M CA 1.050 56.200 55.300 -0.250 0.000 1.119 280 M CB -0.814 31.569 32.600 -0.361 0.000 1.377 280 M HN 0.072 nan 8.290 nan 0.000 0.415 281 V N 0.510 120.315 119.914 -0.183 0.000 2.295 281 V HA -0.294 3.830 4.120 0.005 0.000 0.246 281 V C 2.403 178.420 176.094 -0.129 0.000 1.049 281 V CA 1.719 63.927 62.300 -0.153 0.000 1.024 281 V CB -0.821 30.893 31.823 -0.182 0.000 0.648 281 V HN 0.506 nan 8.190 nan 0.000 0.447 282 Q N -0.117 119.608 119.800 -0.124 0.000 2.050 282 Q HA -0.163 4.180 4.340 0.005 0.000 0.202 282 Q C 2.397 178.325 176.000 -0.120 0.000 0.980 282 Q CA 1.826 57.569 55.803 -0.100 0.000 0.840 282 Q CB -0.482 28.212 28.738 -0.074 0.000 0.898 282 Q HN 0.664 nan 8.270 nan 0.000 0.424 283 A N 0.505 123.236 122.820 -0.150 0.000 1.972 283 A HA -0.168 4.155 4.320 0.005 0.000 0.219 283 A C 1.996 179.488 177.584 -0.154 0.000 1.169 283 A CA 1.215 53.155 52.037 -0.161 0.000 0.635 283 A CB -0.313 18.555 19.000 -0.221 0.000 0.810 283 A HN 0.252 nan 8.150 nan 0.000 0.446 284 M N -0.589 118.916 119.600 -0.158 0.000 2.254 284 M HA -0.055 4.428 4.480 0.005 0.000 0.265 284 M C 1.817 177.983 176.300 -0.223 0.000 1.066 284 M CA 1.108 56.310 55.300 -0.163 0.000 1.123 284 M CB -1.179 31.344 32.600 -0.129 0.000 1.388 284 M HN 0.535 nan 8.290 nan 0.000 0.425 285 E N 0.135 120.225 120.200 -0.184 0.000 2.072 285 E HA -0.167 4.187 4.350 0.005 0.000 0.191 285 E C 2.029 178.503 176.600 -0.209 0.000 0.985 285 E CA 0.966 57.248 56.400 -0.196 0.000 0.801 285 E CB 0.077 29.702 29.700 -0.125 0.000 0.750 285 E HN 0.491 nan 8.360 nan 0.000 0.452 286 K N 0.456 120.758 120.400 -0.164 0.000 2.025 286 K HA -0.092 4.231 4.320 0.005 0.000 0.207 286 K C 2.218 178.716 176.600 -0.169 0.000 1.049 286 K CA 1.069 57.271 56.287 -0.141 0.000 0.933 286 K CB -0.123 32.315 32.500 -0.104 0.000 0.714 286 K HN 0.023 nan 8.250 nan 0.000 0.438 287 A N 1.504 124.214 122.820 -0.184 0.000 1.902 287 A HA -0.163 4.160 4.320 0.005 0.000 0.217 287 A C 2.200 179.556 177.584 -0.381 0.000 1.181 287 A CA 2.175 54.109 52.037 -0.171 0.000 0.623 287 A CB -0.533 18.425 19.000 -0.071 0.000 0.818 287 A HN 0.402 nan 8.150 nan 0.000 0.443 288 S N -2.000 113.265 115.700 -0.726 0.000 2.470 288 S HA 0.336 4.810 4.470 0.005 0.000 0.225 288 S C 1.567 175.674 174.600 -0.822 0.000 1.006 288 S CA 1.218 58.505 58.200 -1.522 0.000 0.934 288 S CB -0.390 61.661 63.200 -1.916 0.000 0.778 288 S HN 1.958 nan 8.310 nan 0.000 0.517 289 G N 1.218 109.748 108.800 -0.450 0.000 2.155 289 G HA2 -0.223 3.741 3.960 0.005 0.000 0.257 289 G HA3 -0.223 3.741 3.960 0.005 0.000 0.257 289 G C -0.019 174.737 174.900 -0.239 0.000 0.983 289 G CA 0.577 45.522 45.100 -0.258 0.000 0.676 289 G HN 0.553 nan 8.290 nan 0.000 0.528 290 K N -0.487 119.718 120.400 -0.326 0.000 2.238 290 K HA 0.626 4.949 4.320 0.005 0.000 0.239 290 K C 0.010 176.504 176.600 -0.177 0.000 0.987 290 K CA -0.964 55.181 56.287 -0.237 0.000 0.857 290 K CB 1.484 33.807 32.500 -0.295 0.000 1.154 290 K HN 0.060 nan 8.250 nan 0.000 0.439 291 K N 0.917 121.251 120.400 -0.110 0.000 2.118 291 K HA 0.448 4.772 4.320 0.005 0.000 0.267 291 K C -0.225 176.341 176.600 -0.057 0.000 0.991 291 K CA -0.104 56.139 56.287 -0.073 0.000 0.916 291 K CB 0.624 33.095 32.500 -0.048 0.000 1.041 291 K HN 0.408 nan 8.250 nan 0.000 0.455 292 I N 4.856 125.411 120.570 -0.025 0.000 2.623 292 I HA 0.240 4.413 4.170 0.005 0.000 0.275 292 I C -2.231 173.933 176.117 0.078 0.000 1.108 292 I CA -2.168 59.139 61.300 0.012 0.000 1.120 292 I CB 1.353 39.347 38.000 -0.009 0.000 1.249 292 I HN 0.345 nan 8.210 nan 0.000 0.500 293 P HA 0.133 nan 4.420 nan 0.000 0.269 293 P C -1.282 176.090 177.300 0.120 0.000 1.215 293 P CA 0.302 63.422 63.100 0.034 0.000 0.780 293 P CB 0.314 32.007 31.700 -0.012 0.000 0.898 294 Y N -1.682 118.606 120.300 -0.020 0.000 2.588 294 Y HA 0.718 5.272 4.550 0.005 0.000 0.343 294 Y C -1.016 174.869 175.900 -0.026 0.000 1.065 294 Y CA -1.309 56.772 58.100 -0.031 0.000 1.038 294 Y CB 1.827 40.258 38.460 -0.048 0.000 1.297 294 Y HN 0.141 nan 8.280 nan 0.000 0.467 295 K N 2.326 122.807 120.400 0.135 0.000 2.443 295 K HA 0.577 4.901 4.320 0.005 0.000 0.252 295 K C -1.662 175.010 176.600 0.121 0.000 0.933 295 K CA -1.140 55.185 56.287 0.065 0.000 0.792 295 K CB 3.118 35.635 32.500 0.028 0.000 1.185 295 K HN 0.563 nan 8.250 nan 0.000 0.425 296 V N 3.923 123.911 119.914 0.124 0.000 2.427 296 V HA 0.143 4.266 4.120 0.005 0.000 0.268 296 V C 0.445 176.595 176.094 0.093 0.000 1.046 296 V CA -0.463 61.910 62.300 0.121 0.000 0.970 296 V CB 0.650 32.550 31.823 0.127 0.000 1.001 296 V HN 0.616 nan 8.190 nan 0.000 0.476 297 V N 2.918 122.904 119.914 0.120 0.000 3.229 297 V HA 1.002 5.126 4.120 0.005 0.000 0.310 297 V C 0.470 176.648 176.094 0.140 0.000 1.206 297 V CA -0.759 61.621 62.300 0.134 0.000 1.051 297 V CB 1.554 33.479 31.823 0.170 0.000 1.183 297 V HN 0.902 nan 8.190 nan 0.000 0.466 298 A N 0.470 123.353 122.820 0.104 0.000 2.406 298 A HA 0.456 4.779 4.320 0.005 0.000 0.243 298 A C 0.640 178.278 177.584 0.091 0.000 1.082 298 A CA -0.336 51.737 52.037 0.061 0.000 0.786 298 A CB -0.216 18.793 19.000 0.015 0.000 1.029 298 A HN 0.875 nan 8.150 nan 0.000 0.495 299 R N -0.070 120.458 120.500 0.046 0.000 2.679 299 R HA 0.135 4.479 4.340 0.005 0.000 0.268 299 R C 0.439 176.739 176.300 0.000 0.000 1.044 299 R CA 0.052 56.205 56.100 0.087 0.000 1.105 299 R CB 0.366 30.681 30.300 0.024 0.000 0.989 299 R HN 0.721 nan 8.270 nan 0.000 0.447 300 R N 2.118 122.605 120.500 -0.022 0.000 2.308 300 R HA 0.016 4.359 4.340 0.005 0.000 0.305 300 R C -0.354 175.900 176.300 -0.077 0.000 1.053 300 R CA -0.310 55.655 56.100 -0.225 0.000 0.957 300 R CB 0.799 30.837 30.300 -0.437 0.000 1.022 300 R HN 0.582 nan 8.270 nan 0.000 0.461 301 E N 2.567 122.710 120.200 -0.094 0.000 2.529 301 E HA -0.034 4.319 4.350 0.005 0.000 0.259 301 E C 0.516 177.097 176.600 -0.031 0.000 0.966 301 E CA 1.449 57.821 56.400 -0.046 0.000 0.937 301 E CB 0.285 29.954 29.700 -0.051 0.000 0.923 301 E HN 0.908 nan 8.360 nan 0.000 0.468 302 G N 3.832 112.631 108.800 -0.003 0.000 2.184 302 G HA2 -0.245 3.718 3.960 0.005 0.000 0.264 302 G HA3 -0.245 3.718 3.960 0.005 0.000 0.264 302 G C -0.144 174.764 174.900 0.013 0.000 0.975 302 G CA 0.265 45.365 45.100 -0.001 0.000 0.642 302 G HN 0.638 nan 8.290 nan 0.000 0.536 303 D N -0.011 120.415 120.400 0.043 0.000 2.345 303 D HA 0.496 5.139 4.640 0.005 0.000 0.247 303 D C 0.576 176.885 176.300 0.015 0.000 1.108 303 D CA -0.089 53.934 54.000 0.038 0.000 0.894 303 D CB 1.793 42.649 40.800 0.093 0.000 1.203 303 D HN 0.084 nan 8.370 nan 0.000 0.430 304 V N 1.880 121.751 119.914 -0.072 0.000 2.716 304 V HA 0.362 4.485 4.120 0.005 0.000 0.304 304 V C 1.247 177.148 176.094 -0.322 0.000 1.053 304 V CA -0.172 62.063 62.300 -0.109 0.000 0.984 304 V CB 1.731 33.506 31.823 -0.080 0.000 1.021 304 V HN 0.745 nan 8.190 nan 0.000 0.467 305 A N 3.696 126.326 122.820 -0.317 0.000 1.855 305 A HA 0.454 4.778 4.320 0.005 0.000 0.215 305 A C 0.954 178.375 177.584 -0.271 0.000 1.191 305 A CA 1.497 53.229 52.037 -0.508 0.000 0.613 305 A CB -0.182 18.776 19.000 -0.069 0.000 0.829 305 A HN 1.352 nan 8.150 nan 0.000 0.442 306 A N -2.523 120.230 122.820 -0.111 0.000 2.520 306 A HA 0.545 4.868 4.320 0.005 0.000 0.298 306 A C -1.015 176.553 177.584 -0.028 0.000 1.051 306 A CA 0.121 52.152 52.037 -0.010 0.000 0.690 306 A CB 1.024 20.080 19.000 0.094 0.000 1.281 306 A HN 1.090 nan 8.150 nan 0.000 0.402 307 C N 2.712 122.040 119.300 0.047 0.000 2.607 307 C HA 0.880 5.344 4.460 0.005 0.000 0.350 307 C C -1.837 173.283 174.990 0.215 0.000 1.101 307 C CA -0.635 58.398 59.018 0.025 0.000 1.282 307 C CB -0.008 27.746 27.740 0.024 0.000 1.825 307 C HN 1.359 nan 8.230 nan 0.000 0.460 308 Y N 3.027 123.372 120.300 0.075 0.000 2.592 308 Y HA 0.816 5.369 4.550 0.005 0.000 0.334 308 Y C -0.389 175.344 175.900 -0.278 0.000 1.136 308 Y CA -0.594 57.465 58.100 -0.069 0.000 1.042 308 Y CB 0.600 38.986 38.460 -0.124 0.000 1.325 308 Y HN 0.878 nan 8.280 nan 0.000 0.457 309 A N 1.682 124.147 122.820 -0.592 0.000 2.279 309 A HA 0.473 4.797 4.320 0.005 0.000 0.303 309 A C -0.830 176.619 177.584 -0.225 0.000 1.108 309 A CA -0.829 50.778 52.037 -0.717 0.000 0.830 309 A CB 0.541 18.774 19.000 -1.279 0.000 1.106 309 A HN 0.900 nan 8.150 nan 0.000 0.493 310 N N 1.577 120.201 118.700 -0.127 0.000 2.485 310 N HA 0.367 5.110 4.740 0.005 0.000 0.243 310 N C -2.031 173.493 175.510 0.022 0.000 0.987 310 N CA -1.845 51.198 53.050 -0.012 0.000 0.940 310 N CB 1.208 39.716 38.487 0.034 0.000 1.122 310 N HN 0.318 nan 8.380 nan 0.000 0.509 311 P HA 0.099 nan 4.420 nan 0.000 0.257 311 P C 0.485 177.853 177.300 0.113 0.000 1.281 311 P CA 0.120 63.273 63.100 0.090 0.000 0.826 311 P CB 0.474 32.204 31.700 0.051 0.000 1.237 312 S N 0.780 116.535 115.700 0.092 0.000 2.353 312 S HA -0.159 4.314 4.470 0.005 0.000 0.222 312 S C 1.762 176.435 174.600 0.121 0.000 1.035 312 S CA 1.186 59.439 58.200 0.089 0.000 1.025 312 S CB -1.084 62.160 63.200 0.075 0.000 0.902 312 S HN 0.152 nan 8.310 nan 0.000 0.440 313 L N 1.849 123.172 121.223 0.167 0.000 2.042 313 L HA -0.056 4.287 4.340 0.005 0.000 0.210 313 L C 2.374 179.374 176.870 0.216 0.000 1.076 313 L CA 1.953 56.927 54.840 0.223 0.000 0.749 313 L CB -1.006 41.226 42.059 0.289 0.000 0.893 313 L HN 0.261 nan 8.230 nan 0.000 0.432 314 A N -1.101 121.855 122.820 0.226 0.000 1.902 314 A HA -0.301 4.023 4.320 0.005 0.000 0.217 314 A C 2.319 179.959 177.584 0.094 0.000 1.181 314 A CA 1.886 53.974 52.037 0.084 0.000 0.623 314 A CB -0.731 18.437 19.000 0.280 0.000 0.818 314 A HN 0.683 nan 8.150 nan 0.000 0.443 315 Q N -0.638 119.240 119.800 0.130 0.000 2.050 315 Q HA -0.253 4.090 4.340 0.005 0.000 0.202 315 Q C 2.044 178.071 176.000 0.045 0.000 0.980 315 Q CA 2.022 57.868 55.803 0.072 0.000 0.840 315 Q CB -0.175 28.581 28.738 0.029 0.000 0.898 315 Q HN 0.678 nan 8.270 nan 0.000 0.424 316 E N 0.278 120.511 120.200 0.055 0.000 2.047 316 E HA -0.183 4.171 4.350 0.005 0.000 0.191 316 E C 1.622 178.249 176.600 0.045 0.000 0.987 316 E CA 1.830 58.262 56.400 0.052 0.000 0.799 316 E CB 0.100 29.843 29.700 0.071 0.000 0.752 316 E HN 0.462 nan 8.360 nan 0.000 0.449 317 E N -0.424 119.801 120.200 0.041 0.000 2.075 317 E HA 0.036 4.389 4.350 0.005 0.000 0.190 317 E C 2.104 178.641 176.600 -0.106 0.000 0.969 317 E CA 0.483 56.898 56.400 0.024 0.000 0.815 317 E CB 0.045 29.858 29.700 0.188 0.000 0.776 317 E HN 0.267 nan 8.360 nan 0.000 0.457 318 L N -0.113 120.932 121.223 -0.296 0.000 2.418 318 L HA 0.094 4.438 4.340 0.005 0.000 0.218 318 L C 1.140 177.991 176.870 -0.031 0.000 1.125 318 L CA 0.512 55.193 54.840 -0.266 0.000 0.835 318 L CB 0.045 41.869 42.059 -0.391 0.000 0.953 318 L HN 0.348 nan 8.230 nan 0.000 0.454 319 G N -0.176 108.633 108.800 0.014 0.000 2.176 319 G HA2 -0.313 3.651 3.960 0.005 0.000 0.252 319 G HA3 -0.313 3.651 3.960 0.005 0.000 0.252 319 G C -0.413 174.562 174.900 0.125 0.000 1.024 319 G CA 0.354 45.487 45.100 0.056 0.000 0.755 319 G HN 0.451 nan 8.290 nan 0.000 0.507 320 W N 0.855 122.112 121.300 -0.072 0.000 2.819 320 W HA 0.697 5.360 4.660 0.006 0.000 0.337 320 W C 0.170 176.670 176.519 -0.031 0.000 1.077 320 W CA -0.108 57.209 57.345 -0.046 0.000 1.226 320 W CB 1.856 31.282 29.460 -0.057 0.000 1.419 320 W HN 0.677 nan 8.180 nan 0.000 0.502 321 T N 2.138 116.088 114.554 -1.008 0.000 2.916 321 T HA 0.734 5.087 4.350 0.005 0.000 0.305 321 T C -0.656 173.143 174.700 -1.503 0.000 1.119 321 T CA -0.887 60.541 62.100 -1.120 0.000 1.008 321 T CB 1.254 69.841 68.868 -0.469 0.000 1.129 321 T HN 0.947 nan 8.240 nan 0.000 0.480 322 A N 1.055 123.142 122.820 -1.221 0.000 2.409 322 A HA 0.698 5.021 4.320 0.005 0.000 0.267 322 A C 1.361 178.739 177.584 -0.344 0.000 1.127 322 A CA -0.149 51.507 52.037 -0.635 0.000 0.795 322 A CB -0.155 18.704 19.000 -0.234 0.000 1.061 322 A HN 1.479 nan 8.150 nan 0.000 0.502 323 A N 3.014 125.688 122.820 -0.244 0.000 2.115 323 A HA 0.386 4.709 4.320 0.005 0.000 0.211 323 A C 0.641 178.164 177.584 -0.102 0.000 1.169 323 A CA 0.260 52.198 52.037 -0.165 0.000 0.787 323 A CB -0.113 18.796 19.000 -0.151 0.000 0.858 323 A HN 0.708 nan 8.150 nan 0.000 0.474 324 L N 0.415 121.587 121.223 -0.084 0.000 2.292 324 L HA 0.570 4.914 4.340 0.005 0.000 0.284 324 L C 0.852 177.747 176.870 0.042 0.000 1.065 324 L CA -0.648 54.164 54.840 -0.046 0.000 0.806 324 L CB 1.291 43.260 42.059 -0.149 0.000 1.175 324 L HN 0.245 nan 8.230 nan 0.000 0.431 325 G N 1.113 109.940 108.800 0.045 0.000 2.557 325 G HA2 0.334 4.297 3.960 0.005 0.000 0.302 325 G HA3 0.334 4.297 3.960 0.005 0.000 0.302 325 G C 0.571 175.513 174.900 0.070 0.000 1.311 325 G CA -0.685 44.460 45.100 0.074 0.000 1.030 325 G HN 0.566 nan 8.290 nan 0.000 0.509 326 L N -0.312 120.926 121.223 0.026 0.000 1.997 326 L HA -0.143 4.200 4.340 0.005 0.000 0.216 326 L C 2.223 179.040 176.870 -0.088 0.000 1.074 326 L CA 2.618 57.386 54.840 -0.120 0.000 0.763 326 L CB -0.518 41.279 42.059 -0.436 0.000 0.890 326 L HN 0.506 nan 8.230 nan 0.000 0.434 327 D N -0.873 119.491 120.400 -0.059 0.000 2.123 327 D HA -0.222 4.421 4.640 0.005 0.000 0.196 327 D C 2.286 178.592 176.300 0.010 0.000 0.992 327 D CA 1.343 55.321 54.000 -0.038 0.000 0.833 327 D CB -0.211 40.573 40.800 -0.027 0.000 0.954 327 D HN 0.230 nan 8.370 nan 0.000 0.455 328 R N 0.662 121.187 120.500 0.041 0.000 2.073 328 R HA -0.011 4.332 4.340 0.005 0.000 0.234 328 R C 2.295 178.696 176.300 0.169 0.000 1.134 328 R CA 1.151 57.305 56.100 0.090 0.000 0.952 328 R CB -0.625 29.715 30.300 0.066 0.000 0.850 328 R HN 0.160 nan 8.270 nan 0.000 0.433 329 M N -0.923 118.783 119.600 0.177 0.000 2.080 329 M HA -0.245 4.238 4.480 0.005 0.000 0.260 329 M C 2.426 178.737 176.300 0.017 0.000 1.068 329 M CA 1.903 57.256 55.300 0.089 0.000 1.109 329 M CB -0.351 32.267 32.600 0.031 0.000 1.342 329 M HN 0.237 nan 8.290 nan 0.000 0.405 330 C N 0.055 119.359 119.300 0.006 0.000 2.446 330 C HA -0.129 4.334 4.460 0.005 0.000 0.277 330 C C 2.658 177.706 174.990 0.097 0.000 1.275 330 C CA 1.140 60.164 59.018 0.010 0.000 1.727 330 C CB -1.096 26.610 27.740 -0.056 0.000 2.010 330 C HN 0.612 nan 8.230 nan 0.000 0.486 331 E N 1.175 121.434 120.200 0.098 0.000 2.051 331 E HA -0.244 4.110 4.350 0.005 0.000 0.192 331 E C 1.307 178.015 176.600 0.180 0.000 0.991 331 E CA 1.724 58.214 56.400 0.149 0.000 0.799 331 E CB -0.195 29.566 29.700 0.103 0.000 0.748 331 E HN 0.529 nan 8.360 nan 0.000 0.449 332 D N 0.611 121.104 120.400 0.154 0.000 2.144 332 D HA -0.137 4.506 4.640 0.005 0.000 0.200 332 D C 2.015 178.408 176.300 0.155 0.000 0.978 332 D CA 0.609 54.705 54.000 0.160 0.000 0.833 332 D CB -0.251 40.682 40.800 0.222 0.000 0.961 332 D HN 0.220 nan 8.370 nan 0.000 0.470 333 L N 0.237 121.538 121.223 0.130 0.000 2.056 333 L HA -0.059 4.285 4.340 0.005 0.000 0.207 333 L C 2.093 179.089 176.870 0.209 0.000 1.078 333 L CA 1.519 56.455 54.840 0.159 0.000 0.749 333 L CB -0.662 41.457 42.059 0.099 0.000 0.901 333 L HN 0.221 nan 8.230 nan 0.000 0.433 334 W N 0.890 122.208 121.300 0.029 0.000 2.358 334 W HA -0.270 4.394 4.660 0.005 0.000 0.303 334 W C 2.589 179.114 176.519 0.009 0.000 1.208 334 W CA 1.766 59.109 57.345 -0.003 0.000 1.274 334 W CB -0.146 29.302 29.460 -0.021 0.000 1.138 334 W HN 0.246 nan 8.180 nan 0.000 0.515 335 R N 0.571 121.021 120.500 -0.083 0.000 2.083 335 R HA -0.273 4.071 4.340 0.005 0.000 0.237 335 R C 2.433 178.624 176.300 -0.182 0.000 1.137 335 R CA 2.396 58.390 56.100 -0.176 0.000 0.951 335 R CB -1.584 28.728 30.300 0.019 0.000 0.851 335 R HN 0.460 nan 8.270 nan 0.000 0.434 336 W N 1.561 122.742 121.300 -0.199 0.000 2.335 336 W HA -0.295 4.368 4.660 0.005 0.000 0.311 336 W C 1.800 178.133 176.519 -0.310 0.000 1.213 336 W CA 1.750 58.974 57.345 -0.202 0.000 1.274 336 W CB -0.342 29.044 29.460 -0.124 0.000 1.148 336 W HN 0.252 nan 8.180 nan 0.000 0.498 337 Q N 1.344 120.771 119.800 -0.622 0.000 2.084 337 Q HA -0.248 4.095 4.340 0.005 0.000 0.202 337 Q C 2.444 177.943 176.000 -0.835 0.000 0.978 337 Q CA 2.712 58.037 55.803 -0.797 0.000 0.844 337 Q CB -0.708 27.759 28.738 -0.452 0.000 0.898 337 Q HN 0.309 nan 8.270 nan 0.000 0.426 338 K N -0.394 119.376 120.400 -1.050 0.000 2.057 338 K HA -0.159 4.164 4.320 0.005 0.000 0.206 338 K C 1.888 178.146 176.600 -0.570 0.000 1.050 338 K CA 1.518 57.216 56.287 -0.982 0.000 0.935 338 K CB -0.012 31.694 32.500 -1.323 0.000 0.715 338 K HN 0.369 nan 8.250 nan 0.000 0.439 339 Q N -0.077 119.423 119.800 -0.500 0.000 2.311 339 Q HA 0.024 4.368 4.340 0.005 0.000 0.203 339 Q C -0.092 175.681 176.000 -0.378 0.000 0.954 339 Q CA 0.584 56.189 55.803 -0.331 0.000 0.885 339 Q CB 0.278 28.900 28.738 -0.193 0.000 0.963 339 Q HN 0.301 nan 8.270 nan 0.000 0.471 340 N N 0.512 118.854 118.700 -0.597 0.000 2.750 340 N HA 0.146 4.889 4.740 0.005 0.000 0.253 340 N C -2.450 172.639 175.510 -0.703 0.000 1.408 340 N CA -0.969 51.669 53.050 -0.686 0.000 0.780 340 N CB 1.484 39.319 38.487 -1.087 0.000 1.191 340 N HN -0.036 nan 8.380 nan 0.000 0.511 341 P HA -0.069 nan 4.420 nan 0.000 0.221 341 P C 0.546 177.630 177.300 -0.360 0.000 1.145 341 P CA 1.335 64.200 63.100 -0.392 0.000 0.795 341 P CB 0.281 31.820 31.700 -0.268 0.000 0.775 342 S N -1.788 113.693 115.700 -0.364 0.000 2.651 342 S HA 0.531 5.004 4.470 0.005 0.000 0.246 342 S C 0.992 175.365 174.600 -0.379 0.000 1.039 342 S CA -0.093 57.922 58.200 -0.308 0.000 1.013 342 S CB 0.010 63.074 63.200 -0.225 0.000 0.861 342 S HN 0.412 nan 8.310 nan 0.000 0.485 343 G N 2.171 110.641 108.800 -0.550 0.000 2.552 343 G HA2 -0.308 3.655 3.960 0.005 0.000 0.265 343 G HA3 -0.308 3.655 3.960 0.005 0.000 0.265 343 G C 0.177 174.783 174.900 -0.489 0.000 1.234 343 G CA 0.197 44.954 45.100 -0.571 0.000 0.944 343 G HN 0.302 nan 8.290 nan 0.000 0.568 344 F N 2.375 122.199 119.950 -0.211 0.000 2.456 344 F HA 0.424 4.954 4.527 0.005 0.000 0.298 344 F C 1.976 177.441 175.800 -0.559 0.000 1.104 344 F CA 1.976 59.830 58.000 -0.243 0.000 1.435 344 F CB 0.040 38.976 39.000 -0.106 0.000 1.078 344 F HN 1.156 nan 8.300 nan 0.000 0.546 345 G N -1.420 106.924 108.800 -0.759 0.000 2.323 345 G HA2 0.406 4.369 3.960 0.005 0.000 0.291 345 G HA3 0.406 4.369 3.960 0.005 0.000 0.291 345 G C -1.121 173.505 174.900 -0.456 0.000 1.278 345 G CA -0.497 44.246 45.100 -0.595 0.000 0.860 345 G HN -0.093 nan 8.290 nan 0.000 0.504 346 T N 0.000 114.579 114.554 0.042 0.000 3.816 346 T HA 0.000 4.353 4.350 0.005 0.000 0.228 346 T CA 0.000 62.191 62.100 0.152 0.000 1.349 346 T CB 0.000 68.907 68.868 0.065 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658