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 1czc_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITTAPA DPILGLADLL RADERPGKID LGMGVYNDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VRXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGTCTLVA ADSETVDRAF SQMKAAIRVN YSSPPAHGAS DATA SEQUENCE VVATILGNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFTI DATA SEQUENCE KQNGMFFFGG LTKEQVLRLR EEFGVYAVAS GRLNVAGMTP DNLAPLCEAI DATA SEQUENCE VAXVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.267 176.300 -0.055 0.000 1.140 5 M CA 0.000 55.122 55.300 -0.296 0.000 0.988 5 M CB 0.000 32.255 32.600 -0.575 0.000 1.302 6 F N 2.232 122.180 119.950 -0.004 0.000 2.769 6 F HA 0.292 4.833 4.527 0.023 0.000 0.304 6 F C 1.700 177.497 175.800 -0.005 0.000 1.158 6 F CA 0.215 58.212 58.000 -0.005 0.000 1.398 6 F CB -1.188 37.809 39.000 -0.005 0.000 1.094 6 F HN 0.254 nan 8.300 nan 0.000 0.553 7 E N 0.349 120.608 120.200 0.099 0.000 2.107 7 E HA -0.099 4.265 4.350 0.022 0.000 0.191 7 E C 1.530 178.162 176.600 0.054 0.000 0.982 7 E CA 0.970 57.405 56.400 0.058 0.000 0.809 7 E CB -0.146 29.562 29.700 0.014 0.000 0.756 7 E HN 0.225 nan 8.360 nan 0.000 0.459 8 N N 0.183 118.915 118.700 0.054 0.000 2.280 8 N HA 0.103 4.856 4.740 0.022 0.000 0.192 8 N C -0.036 175.500 175.510 0.043 0.000 1.109 8 N CA 0.057 53.130 53.050 0.039 0.000 0.855 8 N CB 0.566 39.070 38.487 0.027 0.000 0.974 8 N HN 0.159 nan 8.380 nan 0.000 0.482 9 I N 2.248 122.857 120.570 0.065 0.000 2.752 9 I HA -0.099 4.085 4.170 0.022 0.000 0.289 9 I C 0.913 177.044 176.117 0.022 0.000 1.197 9 I CA 0.394 61.722 61.300 0.048 0.000 1.432 9 I CB 0.255 38.289 38.000 0.056 0.000 1.359 9 I HN 0.038 nan 8.210 nan 0.000 0.571 10 T N 1.501 116.060 114.554 0.008 0.000 2.922 10 T HA 0.262 4.625 4.350 0.022 0.000 0.285 10 T C 0.122 174.815 174.700 -0.011 0.000 1.005 10 T CA -0.884 61.215 62.100 -0.001 0.000 1.061 10 T CB 1.107 69.973 68.868 -0.004 0.000 1.007 10 T HN 0.513 nan 8.240 nan 0.000 0.502 11 T N 2.575 117.122 114.554 -0.012 0.000 2.834 11 T HA 0.489 4.852 4.350 0.022 0.000 0.298 11 T C 0.664 175.350 174.700 -0.023 0.000 0.966 11 T CA -0.436 61.652 62.100 -0.019 0.000 1.141 11 T CB 0.209 69.068 68.868 -0.015 0.000 0.905 11 T HN 0.950 nan 8.240 nan 0.000 0.535 12 A N 5.990 128.791 122.820 -0.031 0.000 2.425 12 A HA 0.506 4.839 4.320 0.022 0.000 0.249 12 A C -1.459 176.104 177.584 -0.035 0.000 1.084 12 A CA -1.294 50.722 52.037 -0.036 0.000 0.781 12 A CB -0.311 18.663 19.000 -0.044 0.000 1.019 12 A HN 0.658 nan 8.150 nan 0.000 0.490 13 P HA 0.349 nan 4.420 nan 0.000 0.271 13 P C -0.048 177.227 177.300 -0.041 0.000 1.216 13 P CA 0.010 63.089 63.100 -0.035 0.000 0.776 13 P CB 0.834 32.512 31.700 -0.037 0.000 0.881 14 A N 2.597 125.396 122.820 -0.034 0.000 2.483 14 A HA 0.036 4.369 4.320 0.022 0.000 0.238 14 A C 0.365 177.920 177.584 -0.048 0.000 1.070 14 A CA -0.115 51.901 52.037 -0.036 0.000 0.770 14 A CB -0.473 18.514 19.000 -0.022 0.000 1.008 14 A HN 0.656 nan 8.150 nan 0.000 0.497 15 D N 1.696 122.062 120.400 -0.057 0.000 2.424 15 D HA 0.213 4.867 4.640 0.022 0.000 0.244 15 D C -1.018 175.244 176.300 -0.064 0.000 1.134 15 D CA -0.924 53.028 54.000 -0.079 0.000 0.881 15 D CB 0.830 41.578 40.800 -0.086 0.000 1.191 15 D HN 0.259 nan 8.370 nan 0.000 0.445 16 P HA -0.122 nan 4.420 nan 0.000 0.220 16 P C 0.993 178.269 177.300 -0.040 0.000 1.148 16 P CA 1.182 64.246 63.100 -0.061 0.000 0.803 16 P CB 0.374 32.022 31.700 -0.086 0.000 0.782 17 I N -1.794 118.747 120.570 -0.049 0.000 3.132 17 I HA -0.033 4.151 4.170 0.022 0.000 0.255 17 I C 2.050 178.173 176.117 0.009 0.000 1.118 17 I CA 0.161 61.457 61.300 -0.006 0.000 1.463 17 I CB -0.495 37.518 38.000 0.021 0.000 1.356 17 I HN -0.230 nan 8.210 nan 0.000 0.463 18 L N 1.255 122.474 121.223 -0.006 0.000 2.275 18 L HA -0.027 4.327 4.340 0.022 0.000 0.215 18 L C 2.427 179.290 176.870 -0.012 0.000 1.119 18 L CA 1.569 56.406 54.840 -0.005 0.000 0.790 18 L CB -1.521 40.531 42.059 -0.013 0.000 0.919 18 L HN 0.233 nan 8.230 nan 0.000 0.443 19 G N -1.285 107.507 108.800 -0.013 0.000 2.470 19 G HA2 -0.202 3.771 3.960 0.022 0.000 0.220 19 G HA3 -0.202 3.771 3.960 0.022 0.000 0.220 19 G C 1.535 176.441 174.900 0.010 0.000 1.121 19 G CA 0.195 45.291 45.100 -0.006 0.000 0.766 19 G HN 0.253 nan 8.290 nan 0.000 0.553 20 L N 1.161 122.396 121.223 0.020 0.000 2.131 20 L HA 0.104 4.458 4.340 0.022 0.000 0.210 20 L C 3.140 179.977 176.870 -0.055 0.000 1.092 20 L CA 1.350 56.210 54.840 0.034 0.000 0.759 20 L CB -0.889 41.209 42.059 0.064 0.000 0.903 20 L HN 0.280 nan 8.230 nan 0.000 0.435 21 A N -0.735 122.054 122.820 -0.052 0.000 1.902 21 A HA -0.198 4.135 4.320 0.022 0.000 0.217 21 A C 2.009 179.545 177.584 -0.079 0.000 1.181 21 A CA 1.807 53.797 52.037 -0.078 0.000 0.623 21 A CB -0.498 18.471 19.000 -0.053 0.000 0.818 21 A HN 0.401 nan 8.150 nan 0.000 0.443 22 D N -0.092 120.279 120.400 -0.048 0.000 2.084 22 D HA -0.108 4.546 4.640 0.022 0.000 0.196 22 D C 1.848 178.125 176.300 -0.039 0.000 0.985 22 D CA 1.017 54.995 54.000 -0.037 0.000 0.826 22 D CB -0.501 40.287 40.800 -0.019 0.000 0.978 22 D HN 0.249 nan 8.370 nan 0.000 0.456 23 L N 0.783 121.995 121.223 -0.019 0.000 2.013 23 L HA -0.174 4.180 4.340 0.022 0.000 0.212 23 L C 2.604 179.429 176.870 -0.076 0.000 1.073 23 L CA 1.189 56.044 54.840 0.025 0.000 0.753 23 L CB -0.912 41.245 42.059 0.163 0.000 0.890 23 L HN 0.063 nan 8.230 nan 0.000 0.432 24 L N -0.857 120.194 121.223 -0.288 0.000 2.042 24 L HA -0.250 4.103 4.340 0.022 0.000 0.210 24 L C 2.726 179.481 176.870 -0.191 0.000 1.076 24 L CA 1.595 56.174 54.840 -0.435 0.000 0.749 24 L CB -0.377 41.389 42.059 -0.488 0.000 0.893 24 L HN 0.355 nan 8.230 nan 0.000 0.432 25 R N 0.339 120.766 120.500 -0.121 0.000 2.189 25 R HA -0.079 4.274 4.340 0.022 0.000 0.223 25 R C 1.883 178.158 176.300 -0.040 0.000 1.092 25 R CA 1.388 57.446 56.100 -0.070 0.000 0.989 25 R CB -0.369 29.899 30.300 -0.054 0.000 0.876 25 R HN 0.228 nan 8.270 nan 0.000 0.457 26 A N 0.161 122.964 122.820 -0.028 0.000 2.132 26 A HA 0.044 4.378 4.320 0.022 0.000 0.213 26 A C 0.184 177.777 177.584 0.016 0.000 1.154 26 A CA 0.369 52.405 52.037 -0.001 0.000 0.753 26 A CB -0.053 18.953 19.000 0.010 0.000 0.826 26 A HN 0.380 nan 8.150 nan 0.000 0.469 27 D N 0.537 120.949 120.400 0.021 0.000 2.380 27 D HA 0.247 4.901 4.640 0.022 0.000 0.230 27 D C 0.451 176.771 176.300 0.033 0.000 1.154 27 D CA -0.042 53.994 54.000 0.059 0.000 0.859 27 D CB 0.611 41.501 40.800 0.149 0.000 1.045 27 D HN 0.360 nan 8.370 nan 0.000 0.495 28 E N 2.452 122.670 120.200 0.029 0.000 2.476 28 E HA 0.043 4.406 4.350 0.022 0.000 0.191 28 E C 0.128 176.744 176.600 0.027 0.000 1.064 28 E CA -0.043 56.369 56.400 0.020 0.000 0.866 28 E CB 0.397 30.105 29.700 0.013 0.000 0.952 28 E HN 0.290 nan 8.360 nan 0.000 0.492 29 R N 2.231 122.757 120.500 0.044 0.000 2.421 29 R HA 0.011 4.364 4.340 0.022 0.000 0.305 29 R C -1.368 174.960 176.300 0.047 0.000 1.039 29 R CA -0.989 55.139 56.100 0.047 0.000 1.003 29 R CB 0.265 30.602 30.300 0.063 0.000 0.959 29 R HN 0.041 nan 8.270 nan 0.000 0.427 30 P HA -0.198 nan 4.420 nan 0.000 0.215 30 P C 0.878 178.203 177.300 0.042 0.000 1.163 30 P CA 1.472 64.591 63.100 0.032 0.000 0.894 30 P CB 0.030 31.746 31.700 0.026 0.000 0.791 31 G N 0.594 109.426 108.800 0.054 0.000 3.352 31 G HA2 -0.037 3.936 3.960 0.022 0.000 0.236 31 G HA3 -0.037 3.936 3.960 0.022 0.000 0.236 31 G C 0.238 175.192 174.900 0.090 0.000 1.324 31 G CA -0.289 44.850 45.100 0.065 0.000 1.404 31 G HN 0.298 nan 8.290 nan 0.000 0.542 32 K N 0.405 120.861 120.400 0.094 0.000 2.412 32 K HA 0.267 4.601 4.320 0.022 0.000 0.281 32 K C -0.133 176.536 176.600 0.116 0.000 1.027 32 K CA 0.238 56.609 56.287 0.140 0.000 0.989 32 K CB 1.241 33.807 32.500 0.110 0.000 0.935 32 K HN 0.139 nan 8.250 nan 0.000 0.475 33 I N 2.725 123.395 120.570 0.166 0.000 2.354 33 I HA 0.054 4.238 4.170 0.022 0.000 0.286 33 I C -0.371 175.836 176.117 0.151 0.000 1.007 33 I CA -0.761 60.609 61.300 0.117 0.000 1.167 33 I CB 1.319 39.377 38.000 0.096 0.000 1.320 33 I HN 0.523 nan 8.210 nan 0.000 0.458 34 D N 8.015 128.460 120.400 0.075 0.000 2.380 34 D HA 0.307 4.960 4.640 0.022 0.000 0.230 34 D C -0.017 176.315 176.300 0.054 0.000 1.154 34 D CA 0.015 54.050 54.000 0.058 0.000 0.859 34 D CB 0.926 41.712 40.800 -0.024 0.000 1.045 34 D HN 0.451 nan 8.370 nan 0.000 0.495 35 L N 3.292 124.571 121.223 0.094 0.000 3.288 35 L HA 0.384 4.738 4.340 0.022 0.000 0.293 35 L C 1.512 178.451 176.870 0.114 0.000 1.294 35 L CA -0.542 54.345 54.840 0.079 0.000 1.006 35 L CB 1.100 43.199 42.059 0.065 0.000 1.407 35 L HN 0.426 nan 8.230 nan 0.000 0.592 36 G N 0.216 109.081 108.800 0.109 0.000 2.558 36 G HA2 0.132 4.106 3.960 0.022 0.000 0.218 36 G HA3 0.132 4.106 3.960 0.022 0.000 0.218 36 G C 0.636 175.614 174.900 0.130 0.000 1.567 36 G CA -0.342 44.823 45.100 0.110 0.000 0.950 36 G HN 0.054 nan 8.290 nan 0.000 0.517 37 M N 1.788 121.447 119.600 0.098 0.000 2.250 37 M HA 0.183 4.676 4.480 0.022 0.000 0.337 37 M C 1.125 177.537 176.300 0.188 0.000 1.161 37 M CA 0.175 55.549 55.300 0.123 0.000 1.088 37 M CB 0.761 33.386 32.600 0.042 0.000 1.639 37 M HN 0.229 nan 8.290 nan 0.000 0.447 38 G N 3.757 112.751 108.800 0.324 0.000 3.213 38 G HA2 0.412 4.386 3.960 0.022 0.000 0.263 38 G HA3 0.412 4.386 3.960 0.022 0.000 0.263 38 G C -0.209 174.780 174.900 0.150 0.000 0.829 38 G CA -0.408 44.887 45.100 0.324 0.000 1.983 38 G HN 0.649 nan 8.290 nan 0.000 0.616 39 V N -0.755 119.177 119.914 0.030 0.000 2.715 39 V HA 0.678 4.812 4.120 0.022 0.000 0.310 39 V C -0.415 175.734 176.094 0.092 0.000 1.054 39 V CA -2.009 60.270 62.300 -0.035 0.000 0.928 39 V CB 1.414 32.948 31.823 -0.482 0.000 1.007 39 V HN 0.316 nan 8.190 nan 0.000 0.437 40 Y N 3.490 123.894 120.300 0.173 0.000 2.336 40 Y HA 0.456 5.019 4.550 0.021 0.000 0.331 40 Y C 0.313 176.273 175.900 0.099 0.000 1.211 40 Y CA 0.104 58.287 58.100 0.138 0.000 1.346 40 Y CB 0.830 39.434 38.460 0.241 0.000 1.271 40 Y HN 0.863 nan 8.280 nan 0.000 0.538 41 N N 4.150 122.328 118.700 -0.871 0.000 2.225 41 N HA 0.150 4.904 4.740 0.022 0.000 0.298 41 N C -1.599 173.373 175.510 -0.897 0.000 1.076 41 N CA -0.722 51.971 53.050 -0.596 0.000 0.792 41 N CB 1.663 39.956 38.487 -0.323 0.000 1.498 41 N HN 0.700 nan 8.380 nan 0.000 0.474 42 D N -0.092 120.092 120.400 -0.360 0.000 2.478 42 D HA 0.038 4.692 4.640 0.022 0.000 0.269 42 D C 1.236 177.478 176.300 -0.097 0.000 1.232 42 D CA -0.239 53.683 54.000 -0.131 0.000 1.059 42 D CB 0.457 41.305 40.800 0.079 0.000 1.104 42 D HN 0.428 nan 8.370 nan 0.000 0.566 43 E N -0.651 119.539 120.200 -0.016 0.000 2.333 43 E HA -0.192 4.172 4.350 0.022 0.000 0.200 43 E C 0.881 177.470 176.600 -0.018 0.000 1.010 43 E CA 1.288 57.681 56.400 -0.013 0.000 0.841 43 E CB -1.114 28.595 29.700 0.014 0.000 0.757 43 E HN 0.531 nan 8.360 nan 0.000 0.508 44 T N -0.156 114.389 114.554 -0.016 0.000 3.086 44 T HA 0.334 4.697 4.350 0.022 0.000 0.250 44 T C 1.112 175.797 174.700 -0.024 0.000 1.074 44 T CA 0.442 62.536 62.100 -0.011 0.000 0.988 44 T CB 0.398 69.268 68.868 0.003 0.000 0.988 44 T HN 0.464 nan 8.240 nan 0.000 0.530 45 G N 2.020 110.790 108.800 -0.051 0.000 2.212 45 G HA2 -0.226 3.747 3.960 0.022 0.000 0.255 45 G HA3 -0.226 3.747 3.960 0.022 0.000 0.255 45 G C -0.265 174.605 174.900 -0.050 0.000 1.062 45 G CA -0.257 44.806 45.100 -0.061 0.000 0.815 45 G HN 0.481 nan 8.290 nan 0.000 0.497 46 K N -0.445 119.929 120.400 -0.044 0.000 2.375 46 K HA 0.669 5.003 4.320 0.022 0.000 0.249 46 K C -0.149 176.453 176.600 0.002 0.000 0.942 46 K CA -0.442 55.837 56.287 -0.013 0.000 0.806 46 K CB 2.071 34.579 32.500 0.014 0.000 1.227 46 K HN 0.117 nan 8.250 nan 0.000 0.430 47 T N 3.572 118.147 114.554 0.034 0.000 3.029 47 T HA 0.356 4.719 4.350 0.022 0.000 0.346 47 T C -2.132 172.665 174.700 0.162 0.000 1.211 47 T CA -1.607 60.561 62.100 0.114 0.000 1.009 47 T CB 0.071 68.983 68.868 0.074 0.000 1.084 47 T HN 0.336 nan 8.240 nan 0.000 0.536 48 P HA 0.410 nan 4.420 nan 0.000 0.281 48 P C -0.428 176.983 177.300 0.184 0.000 1.264 48 P CA -0.675 62.521 63.100 0.161 0.000 0.824 48 P CB 1.287 33.070 31.700 0.138 0.000 1.092 49 V N 2.692 122.693 119.914 0.145 0.000 2.461 49 V HA 0.188 4.321 4.120 0.022 0.000 0.275 49 V C 0.278 176.447 176.094 0.125 0.000 1.047 49 V CA -0.715 61.669 62.300 0.140 0.000 0.955 49 V CB -0.476 31.418 31.823 0.119 0.000 0.988 49 V HN 0.337 nan 8.190 nan 0.000 0.471 50 L N 5.828 127.130 121.223 0.131 0.000 2.529 50 L HA 0.053 4.407 4.340 0.022 0.000 0.287 50 L C 1.883 178.812 176.870 0.098 0.000 1.241 50 L CA 0.335 55.243 54.840 0.114 0.000 0.857 50 L CB -0.030 42.111 42.059 0.135 0.000 1.113 50 L HN 0.774 nan 8.230 nan 0.000 0.504 51 T N -0.177 114.424 114.554 0.080 0.000 2.788 51 T HA -0.154 4.209 4.350 0.022 0.000 0.268 51 T C 1.944 176.688 174.700 0.072 0.000 1.044 51 T CA 1.636 63.776 62.100 0.067 0.000 1.139 51 T CB -0.087 68.811 68.868 0.050 0.000 0.867 51 T HN 0.884 nan 8.240 nan 0.000 0.454 52 S N 1.219 116.974 115.700 0.091 0.000 2.382 52 S HA -0.076 4.407 4.470 0.022 0.000 0.228 52 S C 2.149 176.803 174.600 0.090 0.000 1.027 52 S CA 0.844 59.106 58.200 0.103 0.000 0.991 52 S CB -0.872 62.431 63.200 0.172 0.000 0.823 52 S HN 0.308 nan 8.310 nan 0.000 0.469 53 V N 2.131 122.108 119.914 0.104 0.000 2.379 53 V HA -0.085 4.048 4.120 0.022 0.000 0.245 53 V C 2.817 178.951 176.094 0.066 0.000 1.044 53 V CA 1.591 63.940 62.300 0.081 0.000 1.036 53 V CB -0.574 31.312 31.823 0.105 0.000 0.664 53 V HN 0.373 nan 8.190 nan 0.000 0.453 54 K N 0.580 121.025 120.400 0.075 0.000 2.032 54 K HA -0.184 4.149 4.320 0.022 0.000 0.209 54 K C 2.137 178.777 176.600 0.066 0.000 1.048 54 K CA 1.546 57.876 56.287 0.071 0.000 0.927 54 K CB -0.396 32.144 32.500 0.067 0.000 0.712 54 K HN 0.455 nan 8.250 nan 0.000 0.441 55 K N 0.358 120.794 120.400 0.060 0.000 2.057 55 K HA -0.088 4.246 4.320 0.022 0.000 0.207 55 K C 2.201 178.843 176.600 0.069 0.000 1.049 55 K CA 1.323 57.646 56.287 0.059 0.000 0.931 55 K CB -0.188 32.340 32.500 0.046 0.000 0.714 55 K HN 0.119 nan 8.250 nan 0.000 0.440 56 A N 1.669 124.516 122.820 0.044 0.000 1.933 56 A HA -0.208 4.126 4.320 0.022 0.000 0.218 56 A C 1.881 179.507 177.584 0.071 0.000 1.175 56 A CA 1.478 53.534 52.037 0.032 0.000 0.628 56 A CB -0.353 18.626 19.000 -0.035 0.000 0.814 56 A HN 0.297 nan 8.150 nan 0.000 0.444 57 E N -0.958 119.274 120.200 0.053 0.000 2.110 57 E HA -0.248 4.115 4.350 0.022 0.000 0.193 57 E C 2.201 178.860 176.600 0.098 0.000 0.988 57 E CA 1.314 57.763 56.400 0.081 0.000 0.804 57 E CB -0.107 29.669 29.700 0.127 0.000 0.745 57 E HN 0.735 nan 8.360 nan 0.000 0.458 58 Q N 0.382 120.238 119.800 0.094 0.000 2.050 58 Q HA -0.230 4.124 4.340 0.022 0.000 0.202 58 Q C 1.903 177.954 176.000 0.086 0.000 0.980 58 Q CA 1.566 57.417 55.803 0.079 0.000 0.840 58 Q CB -0.485 28.300 28.738 0.078 0.000 0.898 58 Q HN 0.389 nan 8.270 nan 0.000 0.424 59 Y N 0.312 120.610 120.300 -0.004 0.000 2.097 59 Y HA -0.246 4.315 4.550 0.018 0.000 0.282 59 Y C 1.714 177.604 175.900 -0.016 0.000 1.152 59 Y CA 2.042 60.135 58.100 -0.012 0.000 1.136 59 Y CB -0.302 38.145 38.460 -0.022 0.000 0.975 59 Y HN 0.168 nan 8.280 nan 0.000 0.498 60 L N -0.396 120.860 121.223 0.055 0.000 2.012 60 L HA -0.290 4.064 4.340 0.022 0.000 0.210 60 L C 2.648 179.474 176.870 -0.073 0.000 1.073 60 L CA 1.537 56.357 54.840 -0.034 0.000 0.748 60 L CB -0.878 41.193 42.059 0.020 0.000 0.891 60 L HN 0.364 nan 8.230 nan 0.000 0.431 61 L N -0.071 121.141 121.223 -0.019 0.000 2.013 61 L HA -0.281 4.072 4.340 0.022 0.000 0.212 61 L C 2.597 179.424 176.870 -0.072 0.000 1.073 61 L CA 1.807 56.634 54.840 -0.022 0.000 0.753 61 L CB -0.193 41.868 42.059 0.003 0.000 0.890 61 L HN 0.374 nan 8.230 nan 0.000 0.432 62 E N -0.573 119.561 120.200 -0.109 0.000 2.107 62 E HA -0.167 4.197 4.350 0.022 0.000 0.191 62 E C 1.192 177.677 176.600 -0.192 0.000 0.982 62 E CA 1.328 57.648 56.400 -0.132 0.000 0.809 62 E CB 0.013 29.641 29.700 -0.119 0.000 0.756 62 E HN 0.549 nan 8.360 nan 0.000 0.459 63 N N 0.052 118.559 118.700 -0.321 0.000 2.205 63 N HA 0.055 4.808 4.740 0.022 0.000 0.201 63 N C -0.046 175.335 175.510 -0.215 0.000 1.128 63 N CA -0.025 52.827 53.050 -0.330 0.000 0.867 63 N CB 0.708 38.834 38.487 -0.603 0.000 0.996 63 N HN 0.085 nan 8.380 nan 0.000 0.503 67 T N 0.299 114.829 114.554 -0.040 0.000 2.816 67 T HA 0.639 5.003 4.350 0.022 0.000 0.299 67 T C -1.529 173.142 174.700 -0.050 0.000 1.230 67 T CA -0.614 61.460 62.100 -0.043 0.000 1.007 67 T CB 2.184 71.031 68.868 -0.036 0.000 1.289 67 T HN 0.138 nan 8.240 nan 0.000 0.508 68 K N 1.738 122.096 120.400 -0.069 0.000 2.676 68 K HA 0.248 4.581 4.320 0.022 0.000 0.205 68 K C 0.055 176.570 176.600 -0.141 0.000 1.084 68 K CA -0.524 55.711 56.287 -0.088 0.000 1.057 68 K CB 0.305 32.751 32.500 -0.089 0.000 0.791 68 K HN 0.407 nan 8.250 nan 0.000 0.484 69 N N 0.859 119.491 118.700 -0.115 0.000 2.416 69 N HA -0.063 4.690 4.740 0.022 0.000 0.246 69 N C -0.440 175.008 175.510 -0.103 0.000 1.260 69 N CA 0.261 53.229 53.050 -0.137 0.000 0.897 69 N CB 0.301 38.766 38.487 -0.037 0.000 1.110 69 N HN -0.053 nan 8.380 nan 0.000 0.439 70 Y N 1.372 121.674 120.300 0.004 0.000 2.986 70 Y HA -0.136 4.430 4.550 0.026 0.000 0.342 70 Y C 1.397 177.302 175.900 0.009 0.000 1.275 70 Y CA 0.256 58.361 58.100 0.008 0.000 1.527 70 Y CB 0.227 38.692 38.460 0.009 0.000 1.296 70 Y HN 0.462 nan 8.280 nan 0.000 0.628 71 L N 1.743 123.081 121.223 0.192 0.000 2.375 71 L HA 0.281 4.635 4.340 0.022 0.000 0.215 71 L C 0.901 177.830 176.870 0.098 0.000 1.108 71 L CA 1.361 56.266 54.840 0.108 0.000 0.830 71 L CB -0.666 41.441 42.059 0.080 0.000 0.959 71 L HN 0.919 nan 8.230 nan 0.000 0.457 72 G N -1.173 107.688 108.800 0.101 0.000 2.911 72 G HA2 -0.161 3.812 3.960 0.022 0.000 0.686 72 G HA3 -0.161 3.812 3.960 0.022 0.000 0.686 72 G C 0.738 175.673 174.900 0.058 0.000 1.136 72 G CA -0.296 44.843 45.100 0.065 0.000 0.764 72 G HN 0.037 nan 8.290 nan 0.000 0.626 73 I N 0.562 121.140 120.570 0.013 0.000 2.181 73 I HA -0.270 3.914 4.170 0.022 0.000 0.247 73 I C 2.426 178.563 176.117 0.033 0.000 1.081 73 I CA 2.320 63.609 61.300 -0.020 0.000 1.340 73 I CB -0.144 37.800 38.000 -0.092 0.000 1.036 73 I HN 0.758 nan 8.210 nan 0.000 0.417 74 D N 0.165 120.616 120.400 0.087 0.000 2.339 74 D HA 0.165 4.819 4.640 0.022 0.000 0.217 74 D C 1.113 177.532 176.300 0.198 0.000 1.050 74 D CA 0.872 54.985 54.000 0.189 0.000 0.856 74 D CB 0.063 41.086 40.800 0.372 0.000 0.922 74 D HN 0.432 nan 8.370 nan 0.000 0.518 75 G N 1.184 110.070 108.800 0.145 0.000 2.527 75 G HA2 -0.228 3.745 3.960 0.022 0.000 0.227 75 G HA3 -0.228 3.745 3.960 0.022 0.000 0.227 75 G C -0.424 174.536 174.900 0.101 0.000 1.291 75 G CA -0.331 44.838 45.100 0.115 0.000 0.904 75 G HN 0.285 nan 8.290 nan 0.000 0.577 76 I N 2.875 123.486 120.570 0.069 0.000 2.494 76 I HA 0.131 4.315 4.170 0.022 0.000 0.289 76 I C -0.960 175.237 176.117 0.133 0.000 1.106 76 I CA -1.294 60.045 61.300 0.064 0.000 1.369 76 I CB 1.283 39.275 38.000 -0.014 0.000 1.410 76 I HN 0.284 nan 8.210 nan 0.000 0.523 77 P HA -0.188 nan 4.420 nan 0.000 0.215 77 P C 1.084 178.420 177.300 0.060 0.000 1.157 77 P CA 1.344 64.489 63.100 0.074 0.000 0.874 77 P CB 0.242 31.972 31.700 0.050 0.000 0.790 78 E N -1.422 118.811 120.200 0.054 0.000 2.118 78 E HA -0.189 4.175 4.350 0.022 0.000 0.195 78 E C 1.751 178.375 176.600 0.040 0.000 0.992 78 E CA 0.936 57.354 56.400 0.030 0.000 0.804 78 E CB -1.120 28.590 29.700 0.018 0.000 0.741 78 E HN 0.268 nan 8.360 nan 0.000 0.458 79 F N 0.825 120.717 119.950 -0.097 0.000 2.146 79 F HA -0.033 4.510 4.527 0.026 0.000 0.298 79 F C 2.154 177.895 175.800 -0.098 0.000 1.096 79 F CA 1.780 59.695 58.000 -0.142 0.000 1.275 79 F CB -0.627 38.278 39.000 -0.159 0.000 1.008 79 F HN 0.036 nan 8.300 nan 0.000 0.480 80 G N -0.073 108.693 108.800 -0.057 0.000 2.418 80 G HA2 -0.276 3.697 3.960 0.022 0.000 0.217 80 G HA3 -0.276 3.697 3.960 0.022 0.000 0.217 80 G C 1.776 176.579 174.900 -0.161 0.000 1.158 80 G CA 0.767 45.778 45.100 -0.149 0.000 0.771 80 G HN 0.284 nan 8.290 nan 0.000 0.545 81 R N -0.562 119.880 120.500 -0.097 0.000 2.083 81 R HA -0.056 4.297 4.340 0.022 0.000 0.237 81 R C 2.708 178.942 176.300 -0.109 0.000 1.137 81 R CA 1.640 57.693 56.100 -0.079 0.000 0.951 81 R CB -0.825 29.446 30.300 -0.048 0.000 0.851 81 R HN 0.400 nan 8.270 nan 0.000 0.434 82 C N -0.495 118.715 119.300 -0.150 0.000 2.429 82 C HA -0.100 4.373 4.460 0.022 0.000 0.277 82 C C 2.835 177.703 174.990 -0.204 0.000 1.262 82 C CA 1.476 60.395 59.018 -0.164 0.000 1.733 82 C CB -1.090 26.541 27.740 -0.181 0.000 2.010 82 C HN 0.725 nan 8.230 nan 0.000 0.483 83 T N -0.894 113.469 114.554 -0.318 0.000 2.821 83 T HA -0.216 4.147 4.350 0.022 0.000 0.267 83 T C 1.630 176.174 174.700 -0.260 0.000 1.046 83 T CA 1.425 63.355 62.100 -0.282 0.000 1.139 83 T CB -0.483 68.147 68.868 -0.396 0.000 0.871 83 T HN 0.652 nan 8.240 nan 0.000 0.454 84 Q N 0.811 120.493 119.800 -0.197 0.000 2.124 84 Q HA -0.113 4.240 4.340 0.022 0.000 0.202 84 Q C 2.452 178.392 176.000 -0.100 0.000 0.977 84 Q CA 1.711 57.447 55.803 -0.112 0.000 0.850 84 Q CB -0.175 28.600 28.738 0.062 0.000 0.901 84 Q HN 0.715 nan 8.270 nan 0.000 0.429 85 E N 0.339 120.490 120.200 -0.082 0.000 2.152 85 E HA -0.102 4.261 4.350 0.022 0.000 0.192 85 E C 1.992 178.530 176.600 -0.102 0.000 0.983 85 E CA 0.420 56.787 56.400 -0.055 0.000 0.818 85 E CB 0.088 29.765 29.700 -0.038 0.000 0.758 85 E HN 0.313 nan 8.360 nan 0.000 0.467 86 L N 0.510 121.646 121.223 -0.146 0.000 2.056 86 L HA -0.165 4.188 4.340 0.022 0.000 0.207 86 L C 2.238 178.935 176.870 -0.289 0.000 1.078 86 L CA 0.918 55.670 54.840 -0.147 0.000 0.749 86 L CB -0.143 41.858 42.059 -0.096 0.000 0.901 86 L HN 0.202 nan 8.230 nan 0.000 0.433 87 L N -1.871 119.064 121.223 -0.480 0.000 2.049 87 L HA -0.122 4.231 4.340 0.022 0.000 0.203 87 L C 2.242 178.726 176.870 -0.643 0.000 1.074 87 L CA 1.086 55.461 54.840 -0.776 0.000 0.749 87 L CB -0.482 40.855 42.059 -1.204 0.000 0.907 87 L HN 0.111 nan 8.230 nan 0.000 0.439 88 F N -0.081 119.761 119.950 -0.180 0.000 2.619 88 F HA 0.391 4.932 4.527 0.023 0.000 0.293 88 F C 1.305 177.043 175.800 -0.102 0.000 1.119 88 F CA 0.170 58.088 58.000 -0.137 0.000 1.445 88 F CB -0.557 38.377 39.000 -0.111 0.000 1.119 88 F HN 0.114 nan 8.300 nan 0.000 0.573 89 G N 0.453 109.275 108.800 0.037 0.000 2.650 89 G HA2 -0.179 3.795 3.960 0.022 0.000 0.686 89 G HA3 -0.179 3.795 3.960 0.022 0.000 0.686 89 G C 0.246 175.160 174.900 0.024 0.000 1.205 89 G CA -0.339 44.770 45.100 0.014 0.000 0.781 89 G HN 0.115 nan 8.290 nan 0.000 0.648 90 K N 0.507 120.909 120.400 0.005 0.000 2.001 90 K HA -0.071 4.263 4.320 0.022 0.000 0.223 90 K C 2.234 178.837 176.600 0.005 0.000 1.055 90 K CA 3.121 59.410 56.287 0.002 0.000 0.965 90 K CB -0.878 31.621 32.500 -0.003 0.000 0.730 90 K HN 1.532 nan 8.250 nan 0.000 0.449 91 G N 0.457 109.259 108.800 0.003 0.000 3.782 91 G HA2 0.144 4.117 3.960 0.022 0.000 0.288 91 G HA3 0.144 4.117 3.960 0.022 0.000 0.288 91 G C -0.521 174.378 174.900 -0.002 0.000 1.300 91 G CA -0.093 45.006 45.100 -0.002 0.000 1.261 91 G HN 0.330 nan 8.290 nan 0.000 0.591 92 S N -0.127 115.577 115.700 0.008 0.000 2.562 92 S HA 0.411 4.895 4.470 0.022 0.000 0.281 92 S C 1.816 176.394 174.600 -0.038 0.000 1.333 92 S CA 0.182 58.381 58.200 -0.001 0.000 1.052 92 S CB 1.061 64.285 63.200 0.040 0.000 0.884 92 S HN 0.542 nan 8.310 nan 0.000 0.506 93 A N 5.075 127.862 122.820 -0.054 0.000 1.969 93 A HA 0.037 4.370 4.320 0.022 0.000 0.218 93 A C 2.051 179.573 177.584 -0.103 0.000 1.169 93 A CA 1.069 53.067 52.037 -0.065 0.000 0.635 93 A CB -0.666 18.300 19.000 -0.057 0.000 0.810 93 A HN 0.872 nan 8.150 nan 0.000 0.445 94 L N -0.573 120.546 121.223 -0.173 0.000 2.012 94 L HA -0.210 4.144 4.340 0.022 0.000 0.210 94 L C 2.495 179.248 176.870 -0.195 0.000 1.073 94 L CA 1.471 56.152 54.840 -0.265 0.000 0.748 94 L CB -0.651 41.055 42.059 -0.588 0.000 0.891 94 L HN 0.387 nan 8.230 nan 0.000 0.431 95 I N -0.043 120.445 120.570 -0.137 0.000 2.202 95 I HA -0.288 3.895 4.170 0.022 0.000 0.242 95 I C 2.049 178.131 176.117 -0.059 0.000 1.091 95 I CA 1.688 62.947 61.300 -0.068 0.000 1.368 95 I CB -0.466 37.527 38.000 -0.012 0.000 1.058 95 I HN 0.348 nan 8.210 nan 0.000 0.410 96 N N 0.496 119.165 118.700 -0.052 0.000 2.309 96 N HA -0.160 4.594 4.740 0.022 0.000 0.182 96 N C 0.727 176.211 175.510 -0.044 0.000 1.018 96 N CA 0.870 53.896 53.050 -0.041 0.000 0.876 96 N CB 0.013 38.480 38.487 -0.032 0.000 0.972 96 N HN 0.275 nan 8.380 nan 0.000 0.434 97 D N 0.524 120.890 120.400 -0.057 0.000 2.340 97 D HA 0.071 4.725 4.640 0.022 0.000 0.220 97 D C -0.147 176.120 176.300 -0.055 0.000 1.039 97 D CA 0.270 54.239 54.000 -0.051 0.000 0.866 97 D CB 0.160 40.927 40.800 -0.055 0.000 0.913 97 D HN 0.052 nan 8.370 nan 0.000 0.523 98 K N -0.365 119.996 120.400 -0.065 0.000 3.096 98 K HA -0.251 4.082 4.320 0.022 0.000 0.266 98 K C 0.647 177.201 176.600 -0.078 0.000 1.043 98 K CA 0.230 56.476 56.287 -0.068 0.000 0.758 98 K CB -0.985 31.486 32.500 -0.048 0.000 1.260 98 K HN 0.230 nan 8.250 nan 0.000 0.481 99 R N -0.305 120.136 120.500 -0.099 0.000 2.300 99 R HA 0.182 4.536 4.340 0.022 0.000 0.199 99 R C 0.609 176.834 176.300 -0.124 0.000 0.920 99 R CA 0.621 56.661 56.100 -0.099 0.000 1.046 99 R CB 0.620 30.857 30.300 -0.106 0.000 0.984 99 R HN 0.279 nan 8.270 nan 0.000 0.493 100 A N 1.179 123.910 122.820 -0.149 0.000 2.350 100 A HA 0.674 5.007 4.320 0.022 0.000 0.324 100 A C -0.665 176.809 177.584 -0.184 0.000 1.118 100 A CA -0.753 51.197 52.037 -0.146 0.000 0.783 100 A CB 1.132 20.050 19.000 -0.136 0.000 1.236 100 A HN -0.014 nan 8.150 nan 0.000 0.457 101 R N 1.045 121.385 120.500 -0.268 0.000 2.574 101 R HA 0.616 4.970 4.340 0.022 0.000 0.288 101 R C -1.313 174.706 176.300 -0.469 0.000 1.004 101 R CA -0.341 55.412 56.100 -0.578 0.000 0.895 101 R CB 1.750 31.379 30.300 -1.119 0.000 1.191 101 R HN 0.742 nan 8.270 nan 0.000 0.444 102 T N 1.001 115.351 114.554 -0.339 0.000 2.856 102 T HA 0.731 5.095 4.350 0.022 0.000 0.283 102 T C -0.667 174.114 174.700 0.134 0.000 1.008 102 T CA -0.627 61.436 62.100 -0.062 0.000 0.997 102 T CB 1.998 70.840 68.868 -0.044 0.000 0.992 102 T HN 0.591 nan 8.240 nan 0.000 0.454 103 A N 2.563 125.554 122.820 0.285 0.000 2.330 103 A HA 0.615 4.948 4.320 0.022 0.000 0.313 103 A C -0.178 177.579 177.584 0.289 0.000 1.124 103 A CA -0.762 51.490 52.037 0.357 0.000 0.774 103 A CB 1.062 20.278 19.000 0.361 0.000 1.198 103 A HN 0.786 nan 8.150 nan 0.000 0.465 104 Q N 1.773 121.761 119.800 0.312 0.000 2.313 104 Q HA 0.424 4.777 4.340 0.022 0.000 0.266 104 Q C 0.031 176.177 176.000 0.243 0.000 0.989 104 Q CA 0.410 56.419 55.803 0.344 0.000 0.890 104 Q CB 0.485 29.369 28.738 0.243 0.000 1.200 104 Q HN 0.837 nan 8.270 nan 0.000 0.396 105 T N 0.880 115.553 114.554 0.198 0.000 2.888 105 T HA 0.592 4.955 4.350 0.022 0.000 0.288 105 T C -2.729 171.943 174.700 -0.047 0.000 1.063 105 T CA -2.317 59.849 62.100 0.110 0.000 1.010 105 T CB 1.687 70.644 68.868 0.150 0.000 1.214 105 T HN 0.412 nan 8.240 nan 0.000 0.533 106 P HA 0.442 nan 4.420 nan 0.000 0.256 106 P C 0.633 177.882 177.300 -0.085 0.000 1.689 106 P CA 0.912 63.883 63.100 -0.215 0.000 1.124 106 P CB -0.101 31.364 31.700 -0.391 0.000 1.766 107 G N 2.686 111.473 108.800 -0.022 0.000 2.860 107 G HA2 -0.142 3.831 3.960 0.022 0.000 0.553 107 G HA3 -0.142 3.831 3.960 0.022 0.000 0.553 107 G C 1.080 175.992 174.900 0.020 0.000 1.439 107 G CA -0.467 44.640 45.100 0.011 0.000 0.879 107 G HN 0.466 nan 8.290 nan 0.000 0.545 108 G N -1.457 107.340 108.800 -0.004 0.000 2.471 108 G HA2 0.117 4.091 3.960 0.022 0.000 0.219 108 G HA3 0.117 4.091 3.960 0.022 0.000 0.219 108 G C 1.760 176.675 174.900 0.024 0.000 1.125 108 G CA 2.282 47.372 45.100 -0.017 0.000 0.775 108 G HN 1.148 nan 8.290 nan 0.000 0.548 109 T N 0.862 115.448 114.554 0.054 0.000 2.812 109 T HA 0.004 4.368 4.350 0.022 0.000 0.264 109 T C 2.546 177.290 174.700 0.074 0.000 1.042 109 T CA 1.211 63.382 62.100 0.119 0.000 1.140 109 T CB -0.475 68.489 68.868 0.160 0.000 0.870 109 T HN 0.315 nan 8.240 nan 0.000 0.445 110 G N 1.347 110.172 108.800 0.043 0.000 2.440 110 G HA2 -0.111 3.862 3.960 0.022 0.000 0.218 110 G HA3 -0.111 3.862 3.960 0.022 0.000 0.218 110 G C 1.836 176.797 174.900 0.102 0.000 1.154 110 G CA 0.983 46.107 45.100 0.041 0.000 0.767 110 G HN 0.576 nan 8.290 nan 0.000 0.552 111 A N 0.574 123.454 122.820 0.100 0.000 1.908 111 A HA 0.050 4.383 4.320 0.022 0.000 0.218 111 A C 2.452 180.120 177.584 0.141 0.000 1.181 111 A CA 1.426 53.541 52.037 0.130 0.000 0.627 111 A CB -0.429 18.640 19.000 0.115 0.000 0.818 111 A HN 0.367 nan 8.150 nan 0.000 0.445 112 L N -1.319 119.977 121.223 0.122 0.000 2.093 112 L HA -0.159 4.194 4.340 0.022 0.000 0.208 112 L C 2.741 179.653 176.870 0.069 0.000 1.085 112 L CA 1.548 56.457 54.840 0.116 0.000 0.755 112 L CB -0.399 41.705 42.059 0.075 0.000 0.904 112 L HN 0.360 nan 8.230 nan 0.000 0.435 113 R N 0.650 121.182 120.500 0.054 0.000 2.073 113 R HA -0.144 4.210 4.340 0.022 0.000 0.234 113 R C 2.215 178.588 176.300 0.123 0.000 1.134 113 R CA 2.130 58.263 56.100 0.055 0.000 0.952 113 R CB -0.954 29.383 30.300 0.061 0.000 0.850 113 R HN 0.348 nan 8.270 nan 0.000 0.433 114 V N -1.043 118.966 119.914 0.158 0.000 2.343 114 V HA -0.034 4.099 4.120 0.022 0.000 0.247 114 V C 2.114 178.337 176.094 0.215 0.000 1.051 114 V CA 1.877 64.281 62.300 0.174 0.000 1.036 114 V CB -1.218 30.709 31.823 0.173 0.000 0.654 114 V HN 0.324 nan 8.190 nan 0.000 0.451 115 A N 0.662 123.617 122.820 0.225 0.000 1.933 115 A HA 0.085 4.419 4.320 0.022 0.000 0.218 115 A C 2.522 180.322 177.584 0.360 0.000 1.175 115 A CA 2.395 54.608 52.037 0.294 0.000 0.628 115 A CB -1.110 18.054 19.000 0.274 0.000 0.814 115 A HN 1.034 nan 8.150 nan 0.000 0.444 116 A N 0.010 123.016 122.820 0.310 0.000 1.873 116 A HA -0.164 4.169 4.320 0.022 0.000 0.215 116 A C 1.789 179.501 177.584 0.213 0.000 1.186 116 A CA 1.864 54.085 52.037 0.307 0.000 0.616 116 A CB -0.551 18.604 19.000 0.259 0.000 0.823 116 A HN 0.440 nan 8.150 nan 0.000 0.442 117 D N -1.128 119.380 120.400 0.181 0.000 2.117 117 D HA -0.108 4.546 4.640 0.022 0.000 0.198 117 D C 1.605 177.991 176.300 0.142 0.000 0.982 117 D CA 1.175 55.253 54.000 0.131 0.000 0.828 117 D CB -0.446 40.420 40.800 0.110 0.000 0.967 117 D HN 0.460 nan 8.370 nan 0.000 0.464 118 F N 1.523 121.517 119.950 0.072 0.000 2.046 118 F HA -0.169 4.372 4.527 0.023 0.000 0.297 118 F C 2.108 177.952 175.800 0.073 0.000 1.123 118 F CA 1.302 59.342 58.000 0.066 0.000 1.199 118 F CB -0.517 38.534 39.000 0.084 0.000 0.972 118 F HN -0.122 nan 8.300 nan 0.000 0.474 119 L N 0.249 121.494 121.223 0.036 0.000 1.970 119 L HA -0.261 4.093 4.340 0.022 0.000 0.212 119 L C 2.888 179.698 176.870 -0.100 0.000 1.071 119 L CA 1.479 56.279 54.840 -0.066 0.000 0.751 119 L CB -1.401 40.735 42.059 0.128 0.000 0.889 119 L HN 0.314 nan 8.230 nan 0.000 0.432 120 A N 0.946 123.760 122.820 -0.010 0.000 1.927 120 A HA -0.273 4.060 4.320 0.022 0.000 0.220 120 A C 2.230 179.783 177.584 -0.051 0.000 1.185 120 A CA 2.548 54.579 52.037 -0.011 0.000 0.639 120 A CB -0.503 18.514 19.000 0.028 0.000 0.820 120 A HN 0.626 nan 8.150 nan 0.000 0.451 121 K N -2.001 118.349 120.400 -0.084 0.000 2.352 121 K HA 0.179 4.512 4.320 0.022 0.000 0.194 121 K C 0.660 177.176 176.600 -0.140 0.000 1.038 121 K CA 1.036 57.270 56.287 -0.088 0.000 1.023 121 K CB -0.046 32.422 32.500 -0.054 0.000 0.840 121 K HN 0.429 nan 8.250 nan 0.000 0.519 122 N N 0.755 119.294 118.700 -0.267 0.000 2.197 122 N HA 0.012 4.765 4.740 0.022 0.000 0.201 122 N C -0.559 174.803 175.510 -0.247 0.000 1.148 122 N CA 0.277 53.147 53.050 -0.299 0.000 0.883 122 N CB 1.394 39.571 38.487 -0.516 0.000 1.012 122 N HN 0.322 nan 8.380 nan 0.000 0.507 123 T N -3.079 111.350 114.554 -0.209 0.000 2.864 123 T HA 0.324 4.687 4.350 0.022 0.000 0.289 123 T C 0.641 175.309 174.700 -0.053 0.000 1.082 123 T CA -0.738 61.298 62.100 -0.108 0.000 1.009 123 T CB 1.390 70.205 68.868 -0.089 0.000 1.234 123 T HN -0.063 nan 8.240 nan 0.000 0.526 124 S N -0.490 115.202 115.700 -0.013 0.000 2.671 124 S HA 0.226 4.710 4.470 0.022 0.000 0.220 124 S C 0.566 175.174 174.600 0.013 0.000 0.951 124 S CA -0.558 57.644 58.200 0.002 0.000 0.932 124 S CB -0.725 62.485 63.200 0.017 0.000 0.777 124 S HN 0.644 nan 8.310 nan 0.000 0.508 125 V N 3.543 123.463 119.914 0.010 0.000 2.540 125 V HA 0.185 4.319 4.120 0.022 0.000 0.297 125 V C 0.710 176.806 176.094 0.004 0.000 1.024 125 V CA 0.286 62.597 62.300 0.019 0.000 1.105 125 V CB -0.196 31.640 31.823 0.021 0.000 0.938 125 V HN 0.455 nan 8.190 nan 0.000 0.482 134 W N 3.139 124.262 121.300 -0.294 0.000 2.349 134 W HA 0.753 5.427 4.660 0.022 0.000 0.309 134 W C -0.272 176.154 176.519 -0.156 0.000 1.083 134 W CA -0.486 56.755 57.345 -0.174 0.000 1.224 134 W CB 1.763 31.116 29.460 -0.179 0.000 1.256 134 W HN 0.389 nan 8.180 nan 0.000 0.461 135 V N 3.675 123.554 119.914 -0.058 0.000 2.628 135 V HA 0.386 4.520 4.120 0.022 0.000 0.306 135 V C 0.335 176.099 176.094 -0.551 0.000 1.045 135 V CA -1.101 61.073 62.300 -0.210 0.000 0.905 135 V CB 1.698 33.445 31.823 -0.126 0.000 0.997 135 V HN 0.575 nan 8.190 nan 0.000 0.436 136 S N 2.958 118.195 115.700 -0.772 0.000 2.584 136 S HA 0.225 4.708 4.470 0.022 0.000 0.270 136 S C -0.179 174.172 174.600 -0.414 0.000 1.346 136 S CA -0.354 57.230 58.200 -1.026 0.000 1.018 136 S CB 0.419 63.195 63.200 -0.706 0.000 0.899 136 S HN 0.794 nan 8.310 nan 0.000 0.542 137 N N 2.291 120.836 118.700 -0.258 0.000 2.518 137 N HA 0.520 5.273 4.740 0.022 0.000 0.254 137 N C -2.502 173.042 175.510 0.057 0.000 0.979 137 N CA -1.905 51.108 53.050 -0.062 0.000 0.930 137 N CB 1.533 40.016 38.487 -0.006 0.000 1.152 137 N HN 0.458 nan 8.380 nan 0.000 0.505 138 P HA 0.409 nan 4.420 nan 0.000 0.297 138 P C -0.818 176.425 177.300 -0.096 0.000 1.307 138 P CA -0.450 62.617 63.100 -0.054 0.000 0.773 138 P CB 1.494 33.137 31.700 -0.096 0.000 1.265 139 S N -2.507 113.135 115.700 -0.096 0.000 2.636 139 S HA 0.362 4.846 4.470 0.022 0.000 0.268 139 S C -1.961 172.662 174.600 0.038 0.000 1.159 139 S CA -0.651 57.535 58.200 -0.024 0.000 0.815 139 S CB -0.053 63.258 63.200 0.183 0.000 1.130 139 S HN 0.441 nan 8.310 nan 0.000 0.471 140 W N 3.570 124.809 121.300 -0.101 0.000 2.295 140 W HA 0.321 4.995 4.660 0.022 0.000 0.335 140 W C -2.213 174.196 176.519 -0.183 0.000 1.351 140 W CA -1.149 56.063 57.345 -0.221 0.000 1.273 140 W CB 0.192 29.427 29.460 -0.375 0.000 1.214 140 W HN 0.536 nan 8.180 nan 0.000 0.563 141 P HA -0.249 nan 4.420 nan 0.000 0.216 141 P C 1.325 178.287 177.300 -0.563 0.000 1.150 141 P CA 1.914 64.772 63.100 -0.403 0.000 0.837 141 P CB 0.229 31.717 31.700 -0.353 0.000 0.786 142 N N -1.502 116.511 118.700 -1.144 0.000 2.453 142 N HA -0.141 4.613 4.740 0.022 0.000 0.183 142 N C 1.493 176.639 175.510 -0.606 0.000 1.041 142 N CA 0.839 53.255 53.050 -1.057 0.000 0.900 142 N CB -0.604 36.861 38.487 -1.703 0.000 0.961 142 N HN 0.314 nan 8.380 nan 0.000 0.443 143 H N -0.032 118.836 119.070 -0.337 0.000 2.267 143 H HA -0.065 4.505 4.556 0.023 0.000 0.297 143 H C 1.863 177.156 175.328 -0.058 0.000 1.080 143 H CA 1.581 57.592 56.048 -0.061 0.000 1.278 143 H CB 0.213 30.082 29.762 0.180 0.000 1.365 143 H HN 0.162 nan 8.280 nan 0.000 0.489 144 K N 0.276 120.748 120.400 0.120 0.000 2.044 144 K HA -0.160 4.173 4.320 0.022 0.000 0.210 144 K C 2.490 179.084 176.600 -0.009 0.000 1.049 144 K CA 1.729 58.062 56.287 0.077 0.000 0.927 144 K CB -0.127 32.370 32.500 -0.005 0.000 0.713 144 K HN 0.160 nan 8.250 nan 0.000 0.443 145 S N 0.800 116.434 115.700 -0.111 0.000 2.359 145 S HA -0.142 4.341 4.470 0.022 0.000 0.224 145 S C 2.165 176.673 174.600 -0.153 0.000 1.035 145 S CA 1.425 59.542 58.200 -0.138 0.000 1.018 145 S CB -0.358 62.725 63.200 -0.195 0.000 0.876 145 S HN 0.057 nan 8.310 nan 0.000 0.448 146 V N 1.199 120.961 119.914 -0.255 0.000 2.295 146 V HA -0.169 3.965 4.120 0.022 0.000 0.246 146 V C 2.026 177.929 176.094 -0.318 0.000 1.049 146 V CA 1.801 63.900 62.300 -0.336 0.000 1.024 146 V CB -0.873 30.653 31.823 -0.496 0.000 0.648 146 V HN 0.392 nan 8.190 nan 0.000 0.447 147 F N 0.696 120.652 119.950 0.010 0.000 2.186 147 F HA -0.080 4.461 4.527 0.023 0.000 0.299 147 F C 2.195 177.981 175.800 -0.024 0.000 1.090 147 F CA 1.533 59.530 58.000 -0.004 0.000 1.307 147 F CB -1.188 37.797 39.000 -0.024 0.000 1.019 147 F HN 0.197 nan 8.300 nan 0.000 0.489 148 N N -0.198 118.563 118.700 0.101 0.000 2.188 148 N HA -0.166 4.587 4.740 0.022 0.000 0.184 148 N C 1.952 177.471 175.510 0.015 0.000 1.018 148 N CA 1.325 54.398 53.050 0.038 0.000 0.858 148 N CB -0.180 38.308 38.487 0.001 0.000 0.989 148 N HN 0.239 nan 8.380 nan 0.000 0.426 149 S N 0.360 116.055 115.700 -0.008 0.000 2.423 149 S HA 0.007 4.490 4.470 0.022 0.000 0.231 149 S C 1.914 176.518 174.600 0.007 0.000 1.014 149 S CA 0.763 58.955 58.200 -0.013 0.000 0.965 149 S CB -0.146 63.032 63.200 -0.035 0.000 0.785 149 S HN 0.327 nan 8.310 nan 0.000 0.495 150 A N 0.894 123.733 122.820 0.030 0.000 2.167 150 A HA 0.534 4.868 4.320 0.022 0.000 0.214 150 A C 1.853 179.465 177.584 0.048 0.000 1.151 150 A CA 0.748 52.817 52.037 0.053 0.000 0.735 150 A CB -0.979 18.081 19.000 0.101 0.000 0.802 150 A HN 1.508 nan 8.150 nan 0.000 0.467 151 G N -2.293 106.530 108.800 0.039 0.000 2.179 151 G HA2 -0.141 3.833 3.960 0.022 0.000 0.220 151 G HA3 -0.141 3.833 3.960 0.022 0.000 0.220 151 G C -0.023 174.892 174.900 0.024 0.000 0.990 151 G CA 0.162 45.277 45.100 0.024 0.000 0.646 151 G HN 0.252 nan 8.290 nan 0.000 0.517 155 V N 4.528 124.333 119.914 -0.182 0.000 2.409 155 V HA 0.581 4.714 4.120 0.022 0.000 0.291 155 V C -0.068 175.813 176.094 -0.355 0.000 1.020 155 V CA -0.737 61.415 62.300 -0.248 0.000 0.848 155 V CB 1.361 33.123 31.823 -0.101 0.000 0.990 155 V HN 0.528 nan 8.190 nan 0.000 0.430 156 R N 2.968 123.097 120.500 -0.619 0.000 2.782 156 R HA 0.728 5.082 4.340 0.022 0.000 0.258 156 R C -0.570 175.440 176.300 -0.483 0.000 1.055 156 R CA -0.769 54.863 56.100 -0.780 0.000 1.065 156 R CB 1.870 31.085 30.300 -1.807 0.000 1.172 156 R HN 0.703 nan 8.270 nan 0.000 0.510 157 E N 0.604 120.681 120.200 -0.205 0.000 2.288 157 E HA 0.340 4.703 4.350 0.022 0.000 0.268 157 E C -1.242 175.552 176.600 0.323 0.000 0.885 157 E CA -0.768 55.641 56.400 0.015 0.000 0.767 157 E CB 2.187 31.858 29.700 -0.048 0.000 1.220 157 E HN 0.449 nan 8.360 nan 0.000 0.427 158 Y N -0.490 119.960 120.300 0.250 0.000 2.468 158 Y HA 0.768 5.331 4.550 0.022 0.000 0.342 158 Y C -0.260 175.723 175.900 0.139 0.000 1.021 158 Y CA -1.543 56.670 58.100 0.187 0.000 1.079 158 Y CB 0.732 39.236 38.460 0.073 0.000 1.226 158 Y HN 0.507 nan 8.280 nan 0.000 0.460 159 A N 2.372 125.369 122.820 0.295 0.000 2.483 159 A HA 0.314 4.648 4.320 0.022 0.000 0.238 159 A C -0.696 177.088 177.584 0.332 0.000 1.070 159 A CA 0.555 52.722 52.037 0.217 0.000 0.770 159 A CB -0.203 18.877 19.000 0.134 0.000 1.008 159 A HN 1.089 nan 8.150 nan 0.000 0.497 160 Y N 0.622 120.983 120.300 0.102 0.000 3.315 160 Y HA 0.211 4.775 4.550 0.023 0.000 0.189 160 Y C -0.052 175.913 175.900 0.107 0.000 0.984 160 Y CA 0.030 58.188 58.100 0.096 0.000 1.679 160 Y CB 0.026 38.483 38.460 -0.004 0.000 1.450 160 Y HN 0.669 nan 8.280 nan 0.000 0.351 161 Y N 2.678 123.078 120.300 0.167 0.000 2.300 161 Y HA 0.381 4.945 4.550 0.023 0.000 0.328 161 Y C -0.527 175.390 175.900 0.028 0.000 1.270 161 Y CA -0.537 57.617 58.100 0.091 0.000 1.352 161 Y CB 0.803 39.380 38.460 0.195 0.000 1.286 161 Y HN 0.169 nan 8.280 nan 0.000 0.536 162 D N 3.599 123.609 120.400 -0.651 0.000 2.438 162 D HA 0.315 4.968 4.640 0.022 0.000 0.257 162 D C 0.477 176.234 176.300 -0.905 0.000 1.148 162 D CA 0.108 53.778 54.000 -0.549 0.000 0.902 162 D CB 1.010 41.580 40.800 -0.383 0.000 1.062 162 D HN 0.769 nan 8.370 nan 0.000 0.518 163 A N 3.610 126.060 122.820 -0.617 0.000 1.997 163 A HA -0.224 4.109 4.320 0.022 0.000 0.221 163 A C 1.844 179.062 177.584 -0.611 0.000 1.172 163 A CA 1.466 53.234 52.037 -0.449 0.000 0.645 163 A CB -0.209 18.738 19.000 -0.088 0.000 0.813 163 A HN 0.640 nan 8.150 nan 0.000 0.454 164 E N -0.516 119.389 120.200 -0.492 0.000 2.028 164 E HA -0.178 4.186 4.350 0.022 0.000 0.191 164 E C 1.440 177.656 176.600 -0.639 0.000 0.988 164 E CA 1.540 57.670 56.400 -0.449 0.000 0.799 164 E CB -0.221 29.326 29.700 -0.254 0.000 0.755 164 E HN 0.805 nan 8.360 nan 0.000 0.447 165 N N -0.782 117.580 118.700 -0.564 0.000 2.299 165 N HA 0.040 4.793 4.740 0.022 0.000 0.187 165 N C -0.765 174.497 175.510 -0.414 0.000 1.099 165 N CA 0.126 52.931 53.050 -0.408 0.000 0.867 165 N CB 0.327 38.683 38.487 -0.218 0.000 0.974 165 N HN 0.180 nan 8.380 nan 0.000 0.477 166 H N -1.189 117.610 119.070 -0.451 0.000 2.826 166 H HA -0.167 4.402 4.556 0.023 0.000 0.306 166 H C -0.307 174.927 175.328 -0.156 0.000 1.235 166 H CA 0.863 56.651 56.048 -0.433 0.000 1.150 166 H CB -2.275 27.128 29.762 -0.598 0.000 1.409 166 H HN 0.385 nan 8.280 nan 0.000 0.420 167 T N -3.108 111.329 114.554 -0.195 0.000 2.693 167 T HA 0.568 4.931 4.350 0.022 0.000 0.278 167 T C -0.040 174.605 174.700 -0.092 0.000 0.994 167 T CA -1.258 60.815 62.100 -0.046 0.000 1.033 167 T CB 1.965 70.800 68.868 -0.056 0.000 1.342 167 T HN 0.190 nan 8.240 nan 0.000 0.538 168 L N 1.632 122.797 121.223 -0.097 0.000 2.260 168 L HA 0.365 4.718 4.340 0.022 0.000 0.289 168 L C -0.515 176.278 176.870 -0.128 0.000 1.057 168 L CA -0.418 54.298 54.840 -0.207 0.000 0.811 168 L CB 0.662 42.561 42.059 -0.265 0.000 1.184 168 L HN 0.740 nan 8.230 nan 0.000 0.429 169 D N 4.218 124.542 120.400 -0.126 0.000 2.558 169 D HA -0.045 4.608 4.640 0.022 0.000 0.221 169 D C 0.934 177.238 176.300 0.006 0.000 1.143 169 D CA -0.056 53.913 54.000 -0.053 0.000 1.010 169 D CB 0.171 40.934 40.800 -0.061 0.000 1.068 169 D HN 0.447 nan 8.370 nan 0.000 0.511 170 F N 1.787 121.659 119.950 -0.130 0.000 2.120 170 F HA -0.212 4.328 4.527 0.022 0.000 0.300 170 F C 1.558 177.329 175.800 -0.048 0.000 1.095 170 F CA 1.484 59.424 58.000 -0.100 0.000 1.249 170 F CB 0.143 39.087 39.000 -0.093 0.000 0.995 170 F HN 0.252 nan 8.300 nan 0.000 0.480 171 D N -0.168 120.245 120.400 0.022 0.000 2.117 171 D HA -0.140 4.514 4.640 0.022 0.000 0.197 171 D C 2.358 178.610 176.300 -0.079 0.000 0.987 171 D CA 1.521 55.495 54.000 -0.043 0.000 0.829 171 D CB -0.665 40.138 40.800 0.006 0.000 0.961 171 D HN 0.305 nan 8.370 nan 0.000 0.460 172 A N 0.451 123.243 122.820 -0.047 0.000 1.969 172 A HA -0.085 4.249 4.320 0.022 0.000 0.218 172 A C 2.173 179.737 177.584 -0.033 0.000 1.169 172 A CA 0.784 52.806 52.037 -0.026 0.000 0.635 172 A CB -0.761 18.239 19.000 0.001 0.000 0.810 172 A HN 0.287 nan 8.150 nan 0.000 0.445 173 L N -0.323 120.855 121.223 -0.075 0.000 1.970 173 L HA -0.185 4.168 4.340 0.022 0.000 0.212 173 L C 2.451 179.210 176.870 -0.185 0.000 1.071 173 L CA 1.873 56.668 54.840 -0.074 0.000 0.751 173 L CB -0.300 41.666 42.059 -0.155 0.000 0.889 173 L HN 0.430 nan 8.230 nan 0.000 0.432 174 I N 0.247 120.629 120.570 -0.313 0.000 2.127 174 I HA -0.352 3.832 4.170 0.022 0.000 0.241 174 I C 2.204 178.245 176.117 -0.127 0.000 1.075 174 I CA 1.499 62.654 61.300 -0.242 0.000 1.334 174 I CB -0.641 37.178 38.000 -0.302 0.000 1.040 174 I HN 0.423 nan 8.210 nan 0.000 0.405 175 N N 0.826 119.465 118.700 -0.102 0.000 2.137 175 N HA -0.177 4.576 4.740 0.022 0.000 0.190 175 N C 1.984 177.463 175.510 -0.051 0.000 1.017 175 N CA 1.947 54.963 53.050 -0.057 0.000 0.859 175 N CB -0.552 37.913 38.487 -0.036 0.000 1.002 175 N HN 0.454 nan 8.380 nan 0.000 0.428 176 S N 0.136 115.806 115.700 -0.051 0.000 2.414 176 S HA 0.084 4.567 4.470 0.022 0.000 0.227 176 S C 1.947 176.429 174.600 -0.196 0.000 1.022 176 S CA 0.233 58.411 58.200 -0.037 0.000 0.958 176 S CB -0.456 62.784 63.200 0.067 0.000 0.797 176 S HN 0.207 nan 8.310 nan 0.000 0.493 177 L N 1.588 122.646 121.223 -0.275 0.000 2.465 177 L HA 0.084 4.438 4.340 0.022 0.000 0.224 177 L C 1.745 178.448 176.870 -0.277 0.000 1.145 177 L CA 0.394 54.921 54.840 -0.523 0.000 0.834 177 L CB -0.536 41.220 42.059 -0.506 0.000 0.944 177 L HN 0.316 nan 8.230 nan 0.000 0.451 178 N N 0.123 118.757 118.700 -0.110 0.000 2.520 178 N HA -0.189 4.565 4.740 0.022 0.000 0.185 178 N C 1.505 176.990 175.510 -0.042 0.000 1.068 178 N CA 0.742 53.784 53.050 -0.012 0.000 0.911 178 N CB 0.117 38.597 38.487 -0.012 0.000 0.961 178 N HN 0.442 nan 8.380 nan 0.000 0.446 179 E N 0.100 120.210 120.200 -0.150 0.000 2.478 179 E HA 0.128 4.492 4.350 0.022 0.000 0.194 179 E C -0.191 176.356 176.600 -0.089 0.000 1.045 179 E CA -0.248 56.114 56.400 -0.064 0.000 0.868 179 E CB 0.256 29.976 29.700 0.034 0.000 0.885 179 E HN 0.169 nan 8.360 nan 0.000 0.505 180 A N 1.599 124.188 122.820 -0.385 0.000 2.354 180 A HA 0.192 4.525 4.320 0.022 0.000 0.281 180 A C -0.189 177.481 177.584 0.142 0.000 1.174 180 A CA -0.311 51.514 52.037 -0.354 0.000 0.828 180 A CB 0.381 18.686 19.000 -1.157 0.000 1.099 180 A HN 0.203 nan 8.150 nan 0.000 0.516 181 Q N 1.131 121.061 119.800 0.216 0.000 2.317 181 Q HA 0.544 4.898 4.340 0.022 0.000 0.229 181 Q C 0.448 176.611 176.000 0.272 0.000 0.984 181 Q CA -0.330 55.600 55.803 0.213 0.000 0.911 181 Q CB 0.997 29.837 28.738 0.170 0.000 1.217 181 Q HN 0.888 nan 8.270 nan 0.000 0.501 182 A N 0.341 123.282 122.820 0.201 0.000 2.498 182 A HA 0.430 4.763 4.320 0.022 0.000 0.239 182 A C 1.063 178.761 177.584 0.189 0.000 1.068 182 A CA 0.666 52.819 52.037 0.193 0.000 0.766 182 A CB -0.670 18.391 19.000 0.102 0.000 1.003 182 A HN 0.983 nan 8.150 nan 0.000 0.497 183 G N 1.572 110.498 108.800 0.210 0.000 2.175 183 G HA2 -0.168 3.806 3.960 0.022 0.000 0.244 183 G HA3 -0.168 3.806 3.960 0.022 0.000 0.244 183 G C -0.156 174.849 174.900 0.175 0.000 0.982 183 G CA 0.321 45.523 45.100 0.169 0.000 0.641 183 G HN 0.827 nan 8.290 nan 0.000 0.527 184 D N 0.018 120.555 120.400 0.229 0.000 2.225 184 D HA 0.557 5.210 4.640 0.022 0.000 0.249 184 D C 0.568 176.965 176.300 0.163 0.000 1.052 184 D CA -0.237 53.884 54.000 0.201 0.000 0.909 184 D CB 1.853 42.818 40.800 0.275 0.000 1.186 184 D HN 0.110 nan 8.370 nan 0.000 0.431 185 V N 2.075 122.040 119.914 0.085 0.000 2.509 185 V HA 0.317 4.451 4.120 0.022 0.000 0.284 185 V C 0.125 176.180 176.094 -0.065 0.000 1.047 185 V CA -0.549 61.757 62.300 0.010 0.000 0.952 185 V CB 1.654 33.423 31.823 -0.090 0.000 0.988 185 V HN 0.234 nan 8.190 nan 0.000 0.469 186 V N 5.850 125.667 119.914 -0.163 0.000 2.407 186 V HA 0.348 4.481 4.120 0.022 0.000 0.291 186 V C -0.300 175.459 176.094 -0.558 0.000 1.018 186 V CA -0.600 61.444 62.300 -0.428 0.000 0.842 186 V CB 1.738 33.109 31.823 -0.754 0.000 0.996 186 V HN 0.630 nan 8.190 nan 0.000 0.426 187 L N 6.037 126.964 121.223 -0.493 0.000 2.290 187 L HA 0.599 4.952 4.340 0.022 0.000 0.284 187 L C -1.288 175.265 176.870 -0.528 0.000 1.078 187 L CA 0.500 55.077 54.840 -0.439 0.000 0.815 187 L CB 0.692 42.527 42.059 -0.374 0.000 1.162 187 L HN 0.481 nan 8.230 nan 0.000 0.435 188 F N 3.478 123.236 119.950 -0.321 0.000 2.532 188 F HA 0.433 4.973 4.527 0.022 0.000 0.321 188 F C 0.488 176.192 175.800 -0.160 0.000 1.089 188 F CA -0.711 57.129 58.000 -0.267 0.000 0.926 188 F CB 1.311 39.817 39.000 -0.823 0.000 1.168 188 F HN 0.410 nan 8.300 nan 0.000 0.459 189 H N 1.646 120.839 119.070 0.204 0.000 2.620 189 H HA 0.162 4.731 4.556 0.022 0.000 0.313 189 H C 0.991 176.423 175.328 0.173 0.000 1.075 189 H CA 0.201 56.328 56.048 0.131 0.000 1.397 189 H CB 1.669 31.515 29.762 0.141 0.000 1.446 189 H HN 0.951 nan 8.280 nan 0.000 0.493 190 G N 3.085 111.776 108.800 -0.182 0.000 2.476 190 G HA2 -0.200 3.774 3.960 0.022 0.000 0.218 190 G HA3 -0.200 3.774 3.960 0.022 0.000 0.218 190 G C 0.627 175.461 174.900 -0.111 0.000 1.164 190 G CA 1.266 45.914 45.100 -0.754 0.000 0.768 190 G HN 0.768 nan 8.290 nan 0.000 0.560 191 C N -5.428 113.882 119.300 0.017 0.000 3.284 191 C HA 0.514 4.987 4.460 0.022 0.000 0.348 191 C C 0.567 175.716 174.990 0.265 0.000 1.448 191 C CA -0.900 58.275 59.018 0.262 0.000 1.223 191 C CB 0.678 28.589 27.740 0.284 0.000 1.588 191 C HN 0.926 nan 8.230 nan 0.000 0.451 192 C N 2.128 121.574 119.300 0.244 0.000 3.744 192 C HA -0.139 4.335 4.460 0.022 0.000 0.290 192 C C 0.689 175.761 174.990 0.137 0.000 1.385 192 C CA 1.211 60.311 59.018 0.136 0.000 2.099 192 C CB -3.368 24.373 27.740 0.001 0.000 1.359 192 C HN 1.225 nan 8.230 nan 0.000 0.629 193 H N 1.869 120.985 119.070 0.075 0.000 3.231 193 H HA -0.045 4.525 4.556 0.023 0.000 0.280 193 H C 0.641 175.885 175.328 -0.139 0.000 0.901 193 H CA 1.172 57.152 56.048 -0.113 0.000 1.414 193 H CB 0.440 30.098 29.762 -0.174 0.000 1.433 193 H HN 0.664 nan 8.280 nan 0.000 0.549 194 N N 7.216 125.639 118.700 -0.462 0.000 2.419 194 N HA 0.086 4.839 4.740 0.022 0.000 0.264 194 N C -1.952 173.183 175.510 -0.625 0.000 1.031 194 N CA -1.947 50.935 53.050 -0.279 0.000 0.951 194 N CB 1.388 39.875 38.487 -0.001 0.000 1.101 194 N HN 0.464 nan 8.380 nan 0.000 0.488 195 P HA 0.080 nan 4.420 nan 0.000 0.272 195 P C 0.932 177.911 177.300 -0.534 0.000 1.276 195 P CA 0.309 63.038 63.100 -0.618 0.000 0.871 195 P CB 0.264 31.451 31.700 -0.855 0.000 1.313 196 T N -3.217 111.076 114.554 -0.435 0.000 2.833 196 T HA 0.009 4.372 4.350 0.022 0.000 0.269 196 T C 1.799 176.550 174.700 0.085 0.000 1.054 196 T CA 1.718 63.661 62.100 -0.262 0.000 1.135 196 T CB -1.515 67.203 68.868 -0.250 0.000 0.869 196 T HN 0.203 nan 8.240 nan 0.000 0.466 197 G N 1.187 110.079 108.800 0.152 0.000 2.184 197 G HA2 -0.186 3.787 3.960 0.022 0.000 0.264 197 G HA3 -0.186 3.787 3.960 0.022 0.000 0.264 197 G C 0.040 175.067 174.900 0.213 0.000 0.975 197 G CA 0.188 45.396 45.100 0.179 0.000 0.642 197 G HN 0.632 nan 8.290 nan 0.000 0.536 198 I N 1.513 122.224 120.570 0.235 0.000 2.336 198 I HA 0.478 4.662 4.170 0.022 0.000 0.292 198 I C -0.488 175.760 176.117 0.218 0.000 0.991 198 I CA -0.781 60.648 61.300 0.215 0.000 1.227 198 I CB 1.253 39.385 38.000 0.220 0.000 1.366 198 I HN -0.057 nan 8.210 nan 0.000 0.466 199 D N 7.268 127.774 120.400 0.177 0.000 2.419 199 D HA 0.527 5.181 4.640 0.022 0.000 0.234 199 D C -2.406 173.893 176.300 -0.002 0.000 1.014 199 D CA -1.296 52.815 54.000 0.186 0.000 0.919 199 D CB 1.936 42.914 40.800 0.297 0.000 1.366 199 D HN 0.179 nan 8.370 nan 0.000 0.490 200 P HA 0.150 nan 4.420 nan 0.000 0.274 200 P C -0.128 177.002 177.300 -0.284 0.000 1.231 200 P CA -0.253 62.556 63.100 -0.485 0.000 0.790 200 P CB 0.411 31.438 31.700 -1.121 0.000 0.951 201 T N -0.331 114.093 114.554 -0.216 0.000 2.828 201 T HA 0.077 4.440 4.350 0.022 0.000 0.290 201 T C 1.094 175.853 174.700 0.097 0.000 1.019 201 T CA -0.617 61.463 62.100 -0.032 0.000 1.031 201 T CB 0.278 69.094 68.868 -0.086 0.000 1.001 201 T HN 0.166 nan 8.240 nan 0.000 0.531 202 L N 0.496 121.855 121.223 0.227 0.000 2.079 202 L HA -0.076 4.277 4.340 0.022 0.000 0.210 202 L C 2.554 179.559 176.870 0.224 0.000 1.081 202 L CA 1.923 56.956 54.840 0.320 0.000 0.752 202 L CB -1.205 40.977 42.059 0.205 0.000 0.896 202 L HN 0.948 nan 8.230 nan 0.000 0.433 203 E N -0.550 119.705 120.200 0.091 0.000 2.051 203 E HA -0.276 4.087 4.350 0.022 0.000 0.192 203 E C 2.043 178.652 176.600 0.014 0.000 0.991 203 E CA 1.723 58.145 56.400 0.038 0.000 0.799 203 E CB -0.123 29.563 29.700 -0.023 0.000 0.748 203 E HN 0.723 nan 8.360 nan 0.000 0.449 204 Q N -0.891 118.838 119.800 -0.119 0.000 2.167 204 Q HA -0.140 4.214 4.340 0.022 0.000 0.202 204 Q C 1.950 178.014 176.000 0.107 0.000 0.970 204 Q CA 1.460 57.113 55.803 -0.250 0.000 0.855 204 Q CB -0.212 28.070 28.738 -0.759 0.000 0.911 204 Q HN 0.420 nan 8.270 nan 0.000 0.438 205 W N 1.060 122.447 121.300 0.145 0.000 2.363 205 W HA -0.181 4.493 4.660 0.023 0.000 0.296 205 W C 2.240 178.895 176.519 0.227 0.000 1.212 205 W CA 0.722 58.225 57.345 0.264 0.000 1.260 205 W CB 0.176 29.786 29.460 0.250 0.000 1.131 205 W HN 0.216 nan 8.180 nan 0.000 0.530 206 Q N -0.798 119.220 119.800 0.363 0.000 2.119 206 Q HA -0.141 4.212 4.340 0.022 0.000 0.201 206 Q C 2.015 178.087 176.000 0.120 0.000 0.972 206 Q CA 1.937 57.848 55.803 0.179 0.000 0.847 206 Q CB -0.527 28.286 28.738 0.125 0.000 0.903 206 Q HN 0.186 nan 8.270 nan 0.000 0.433 207 T N 1.472 116.132 114.554 0.175 0.000 2.708 207 T HA -0.099 4.264 4.350 0.022 0.000 0.266 207 T C 1.868 176.676 174.700 0.180 0.000 1.037 207 T CA 0.881 63.087 62.100 0.177 0.000 1.146 207 T CB -0.233 68.807 68.868 0.286 0.000 0.865 207 T HN 0.168 nan 8.240 nan 0.000 0.435 208 L N 0.805 122.212 121.223 0.307 0.000 2.079 208 L HA -0.120 4.233 4.340 0.022 0.000 0.210 208 L C 3.050 179.988 176.870 0.114 0.000 1.081 208 L CA 1.185 56.241 54.840 0.360 0.000 0.752 208 L CB -0.706 41.681 42.059 0.548 0.000 0.896 208 L HN 0.262 nan 8.230 nan 0.000 0.433 209 A N -0.385 122.272 122.820 -0.272 0.000 1.902 209 A HA -0.244 4.090 4.320 0.022 0.000 0.217 209 A C 2.222 179.607 177.584 -0.332 0.000 1.181 209 A CA 1.580 53.098 52.037 -0.866 0.000 0.623 209 A CB -0.410 18.179 19.000 -0.685 0.000 0.818 209 A HN 0.483 nan 8.150 nan 0.000 0.443 210 Q N -1.276 118.416 119.800 -0.180 0.000 2.123 210 Q HA -0.052 4.301 4.340 0.022 0.000 0.199 210 Q C 2.056 177.949 176.000 -0.180 0.000 0.966 210 Q CA 1.139 56.849 55.803 -0.155 0.000 0.845 210 Q CB -0.249 28.435 28.738 -0.090 0.000 0.907 210 Q HN 0.542 nan 8.270 nan 0.000 0.439 211 L N 0.399 121.529 121.223 -0.154 0.000 2.027 211 L HA -0.163 4.191 4.340 0.022 0.000 0.206 211 L C 2.377 178.922 176.870 -0.541 0.000 1.074 211 L CA 1.837 56.519 54.840 -0.263 0.000 0.745 211 L CB -0.880 41.092 42.059 -0.145 0.000 0.898 211 L HN 0.092 nan 8.230 nan 0.000 0.433 212 S N -0.919 114.559 115.700 -0.371 0.000 2.359 212 S HA -0.201 4.283 4.470 0.022 0.000 0.222 212 S C 2.136 176.590 174.600 -0.244 0.000 1.038 212 S CA 2.336 60.369 58.200 -0.278 0.000 1.051 212 S CB -0.751 62.775 63.200 0.544 0.000 0.944 212 S HN 0.465 nan 8.310 nan 0.000 0.433 213 V N 0.492 120.275 119.914 -0.219 0.000 2.332 213 V HA -0.135 3.998 4.120 0.022 0.000 0.248 213 V C 2.393 178.327 176.094 -0.267 0.000 1.055 213 V CA 2.439 64.540 62.300 -0.332 0.000 1.038 213 V CB -1.344 30.201 31.823 -0.464 0.000 0.651 213 V HN 0.665 nan 8.190 nan 0.000 0.450 214 E N 0.471 120.497 120.200 -0.290 0.000 2.110 214 E HA -0.276 4.087 4.350 0.022 0.000 0.193 214 E C 2.098 178.525 176.600 -0.287 0.000 0.988 214 E CA 1.501 57.751 56.400 -0.250 0.000 0.804 214 E CB -0.002 29.563 29.700 -0.226 0.000 0.745 214 E HN 0.554 nan 8.360 nan 0.000 0.458 215 K N -0.820 119.286 120.400 -0.489 0.000 2.305 215 K HA 0.082 4.415 4.320 0.022 0.000 0.199 215 K C 0.763 177.162 176.600 -0.336 0.000 1.047 215 K CA 0.832 56.804 56.287 -0.525 0.000 0.976 215 K CB 0.493 32.370 32.500 -1.039 0.000 0.765 215 K HN 0.284 nan 8.250 nan 0.000 0.474 216 G N 0.148 108.784 108.800 -0.273 0.000 2.203 216 G HA2 -0.155 3.818 3.960 0.022 0.000 0.231 216 G HA3 -0.155 3.818 3.960 0.022 0.000 0.231 216 G C -0.632 174.388 174.900 0.199 0.000 1.058 216 G CA -0.337 44.755 45.100 -0.013 0.000 0.781 216 G HN 0.019 nan 8.290 nan 0.000 0.496 217 W N -0.525 120.870 121.300 0.159 0.000 2.303 217 W HA 0.688 5.362 4.660 0.022 0.000 0.334 217 W C 0.472 177.127 176.519 0.226 0.000 1.197 217 W CA -1.568 55.878 57.345 0.168 0.000 1.262 217 W CB 0.683 30.246 29.460 0.173 0.000 1.153 217 W HN 0.099 nan 8.180 nan 0.000 0.596 218 L N 5.625 127.099 121.223 0.417 0.000 2.272 218 L HA 0.381 4.734 4.340 0.022 0.000 0.284 218 L C -2.356 174.681 176.870 0.278 0.000 1.045 218 L CA -1.742 53.287 54.840 0.315 0.000 0.842 218 L CB 0.826 43.025 42.059 0.233 0.000 1.224 218 L HN -0.005 nan 8.230 nan 0.000 0.430 219 P HA 0.156 nan 4.420 nan 0.000 0.271 219 P C -1.091 176.353 177.300 0.240 0.000 1.216 219 P CA -0.269 63.018 63.100 0.311 0.000 0.776 219 P CB 0.784 32.715 31.700 0.386 0.000 0.881 220 L N 5.006 126.304 121.223 0.125 0.000 2.457 220 L HA 0.509 4.862 4.340 0.022 0.000 0.266 220 L C -1.778 175.133 176.870 0.068 0.000 0.979 220 L CA -0.692 54.230 54.840 0.137 0.000 0.857 220 L CB 0.019 42.108 42.059 0.050 0.000 1.213 220 L HN 0.127 nan 8.230 nan 0.000 0.418 221 F N 3.076 123.114 119.950 0.147 0.000 2.404 221 F HA 0.430 4.970 4.527 0.022 0.000 0.339 221 F C 0.543 176.406 175.800 0.104 0.000 1.105 221 F CA -0.097 57.981 58.000 0.130 0.000 1.087 221 F CB 1.326 40.427 39.000 0.169 0.000 1.143 221 F HN 0.450 nan 8.300 nan 0.000 0.491 222 D N 3.804 124.286 120.400 0.137 0.000 2.414 222 D HA 0.208 4.862 4.640 0.022 0.000 0.232 222 D C -1.413 174.876 176.300 -0.020 0.000 1.070 222 D CA -0.265 53.769 54.000 0.057 0.000 0.839 222 D CB 0.338 41.100 40.800 -0.062 0.000 1.079 222 D HN 0.193 nan 8.370 nan 0.000 0.521 223 F N 2.616 122.589 119.950 0.038 0.000 2.325 223 F HA 0.470 5.011 4.527 0.022 0.000 0.369 223 F C 0.925 176.665 175.800 -0.100 0.000 1.095 223 F CA -0.470 57.534 58.000 0.007 0.000 1.082 223 F CB 1.811 40.781 39.000 -0.051 0.000 1.289 223 F HN 0.531 nan 8.300 nan 0.000 0.462 224 A N 2.810 125.631 122.820 0.002 0.000 2.358 224 A HA 0.206 4.539 4.320 0.022 0.000 0.223 224 A C 0.003 177.340 177.584 -0.411 0.000 1.218 224 A CA 0.270 52.152 52.037 -0.259 0.000 0.942 224 A CB -0.031 18.692 19.000 -0.461 0.000 1.005 224 A HN 0.646 nan 8.150 nan 0.000 0.514 225 Y N 0.149 120.548 120.300 0.165 0.000 2.721 225 Y HA 0.301 4.865 4.550 0.023 0.000 0.251 225 Y C 0.560 176.712 175.900 0.420 0.000 1.136 225 Y CA -0.763 57.519 58.100 0.304 0.000 1.142 225 Y CB 0.119 38.672 38.460 0.155 0.000 1.212 225 Y HN 0.359 nan 8.280 nan 0.000 0.565 226 Q N 0.922 120.986 119.800 0.440 0.000 2.247 226 Q HA 0.298 4.652 4.340 0.022 0.000 0.288 226 Q C 1.124 177.249 176.000 0.208 0.000 1.079 226 Q CA 1.582 57.595 55.803 0.349 0.000 0.932 226 Q CB 0.163 29.018 28.738 0.196 0.000 1.133 226 Q HN 0.809 nan 8.270 nan 0.000 0.377 227 G N 3.349 112.224 108.800 0.126 0.000 2.201 227 G HA2 -0.251 3.723 3.960 0.022 0.000 0.212 227 G HA3 -0.251 3.723 3.960 0.022 0.000 0.212 227 G C 0.134 174.905 174.900 -0.214 0.000 0.994 227 G CA 0.013 45.054 45.100 -0.098 0.000 0.644 227 G HN 0.651 nan 8.290 nan 0.000 0.508 228 F N 1.291 121.297 119.950 0.094 0.000 2.754 228 F HA 0.565 5.105 4.527 0.021 0.000 0.297 228 F C 2.468 178.296 175.800 0.046 0.000 1.122 228 F CA 1.355 59.395 58.000 0.065 0.000 1.400 228 F CB 0.282 39.353 39.000 0.117 0.000 1.117 228 F HN 0.348 nan 8.300 nan 0.000 0.587 229 A N 0.074 123.023 122.820 0.214 0.000 1.884 229 A HA 0.159 4.493 4.320 0.022 0.000 0.212 229 A C 2.095 179.742 177.584 0.105 0.000 1.265 229 A CA 0.783 52.919 52.037 0.165 0.000 0.626 229 A CB 0.023 19.138 19.000 0.191 0.000 0.943 229 A HN 0.229 nan 8.150 nan 0.000 0.466 230 R N -2.509 118.039 120.500 0.081 0.000 2.551 230 R HA 0.383 4.737 4.340 0.022 0.000 0.202 230 R C 0.524 176.820 176.300 -0.006 0.000 0.861 230 R CA 0.622 56.747 56.100 0.042 0.000 1.018 230 R CB 1.331 31.667 30.300 0.061 0.000 1.435 230 R HN 0.603 nan 8.270 nan 0.000 0.659 234 E N 1.303 121.487 120.200 -0.027 0.000 2.051 234 E HA -0.191 4.172 4.350 0.022 0.000 0.192 234 E C 1.688 178.284 176.600 -0.006 0.000 0.991 234 E CA 1.668 58.052 56.400 -0.027 0.000 0.799 234 E CB 0.164 29.851 29.700 -0.023 0.000 0.748 234 E HN 0.492 nan 8.360 nan 0.000 0.449 235 E N 1.049 121.257 120.200 0.013 0.000 2.118 235 E HA -0.169 4.195 4.350 0.022 0.000 0.195 235 E C 1.587 178.233 176.600 0.077 0.000 0.992 235 E CA 1.360 57.785 56.400 0.042 0.000 0.804 235 E CB -0.111 29.617 29.700 0.046 0.000 0.741 235 E HN 0.191 nan 8.360 nan 0.000 0.458 236 D N -0.535 119.922 120.400 0.096 0.000 2.312 236 D HA -0.019 4.635 4.640 0.022 0.000 0.211 236 D C 1.297 177.723 176.300 0.210 0.000 0.964 236 D CA 0.988 55.098 54.000 0.183 0.000 0.877 236 D CB -0.008 40.929 40.800 0.228 0.000 0.924 236 D HN 0.220 nan 8.370 nan 0.000 0.515 237 A N 0.249 123.102 122.820 0.056 0.000 2.238 237 A HA 0.015 4.348 4.320 0.022 0.000 0.210 237 A C 1.814 179.341 177.584 -0.095 0.000 1.179 237 A CA 0.109 52.112 52.037 -0.057 0.000 0.827 237 A CB -0.128 18.742 19.000 -0.217 0.000 0.856 237 A HN 0.069 nan 8.150 nan 0.000 0.488 238 E N 0.076 120.242 120.200 -0.057 0.000 2.114 238 E HA -0.219 4.144 4.350 0.022 0.000 0.199 238 E C 2.047 178.514 176.600 -0.223 0.000 1.008 238 E CA 1.193 57.547 56.400 -0.077 0.000 0.810 238 E CB -0.302 29.403 29.700 0.010 0.000 0.739 238 E HN 0.620 nan 8.360 nan 0.000 0.456 239 G N 1.298 109.774 108.800 -0.541 0.000 2.433 239 G HA2 -0.259 3.715 3.960 0.022 0.000 0.216 239 G HA3 -0.259 3.715 3.960 0.022 0.000 0.216 239 G C 1.542 175.977 174.900 -0.775 0.000 1.186 239 G CA 0.790 45.113 45.100 -1.295 0.000 0.779 239 G HN 0.183 nan 8.290 nan 0.000 0.543 240 L N 0.741 121.520 121.223 -0.740 0.000 2.017 240 L HA 0.031 4.384 4.340 0.022 0.000 0.208 240 L C 2.826 179.530 176.870 -0.277 0.000 1.073 240 L CA 1.837 56.169 54.840 -0.847 0.000 0.745 240 L CB -0.695 40.969 42.059 -0.660 0.000 0.894 240 L HN 0.151 nan 8.230 nan 0.000 0.432 241 R N -0.310 120.097 120.500 -0.156 0.000 2.127 241 R HA -0.125 4.228 4.340 0.022 0.000 0.238 241 R C 2.224 178.547 176.300 0.040 0.000 1.134 241 R CA 1.244 57.337 56.100 -0.011 0.000 0.975 241 R CB -0.675 29.613 30.300 -0.019 0.000 0.865 241 R HN 0.580 nan 8.270 nan 0.000 0.447 242 A N 0.168 123.017 122.820 0.048 0.000 1.969 242 A HA -0.109 4.224 4.320 0.022 0.000 0.218 242 A C 1.750 179.425 177.584 0.153 0.000 1.169 242 A CA 0.993 53.093 52.037 0.105 0.000 0.635 242 A CB -0.359 18.731 19.000 0.151 0.000 0.810 242 A HN 0.191 nan 8.150 nan 0.000 0.445 243 F N -0.104 119.869 119.950 0.039 0.000 2.234 243 F HA 0.081 4.622 4.527 0.023 0.000 0.296 243 F C 2.691 178.600 175.800 0.181 0.000 1.089 243 F CA 0.711 58.809 58.000 0.163 0.000 1.343 243 F CB -0.351 38.721 39.000 0.120 0.000 1.040 243 F HN 0.247 nan 8.300 nan 0.000 0.498 244 A N -0.137 122.826 122.820 0.239 0.000 1.933 244 A HA -0.050 4.283 4.320 0.022 0.000 0.218 244 A C 2.339 179.973 177.584 0.084 0.000 1.175 244 A CA 1.562 53.682 52.037 0.138 0.000 0.628 244 A CB -1.238 17.810 19.000 0.080 0.000 0.814 244 A HN 0.268 nan 8.150 nan 0.000 0.444 245 A N -1.113 121.749 122.820 0.069 0.000 2.121 245 A HA 0.061 4.394 4.320 0.022 0.000 0.218 245 A C 2.012 179.606 177.584 0.016 0.000 1.154 245 A CA 1.587 53.640 52.037 0.027 0.000 0.679 245 A CB -0.416 18.595 19.000 0.018 0.000 0.795 245 A HN 0.548 nan 8.150 nan 0.000 0.458 246 M N -1.846 117.778 119.600 0.039 0.000 2.379 246 M HA 0.193 4.686 4.480 0.022 0.000 0.265 246 M C -0.083 176.157 176.300 -0.100 0.000 1.095 246 M CA 0.062 55.333 55.300 -0.048 0.000 1.075 246 M CB 0.358 32.889 32.600 -0.115 0.000 1.443 246 M HN 0.262 nan 8.290 nan 0.000 0.519 247 H N 0.744 119.830 119.070 0.027 0.000 2.472 247 H HA 0.274 4.843 4.556 0.023 0.000 0.335 247 H C 0.268 175.625 175.328 0.048 0.000 1.136 247 H CA 0.037 56.125 56.048 0.067 0.000 1.264 247 H CB 2.054 31.915 29.762 0.166 0.000 1.486 247 H HN 0.072 nan 8.280 nan 0.000 0.517 248 K N 1.342 121.833 120.400 0.152 0.000 2.067 248 K HA 0.017 4.351 4.320 0.022 0.000 0.203 248 K C -0.065 176.612 176.600 0.128 0.000 1.048 248 K CA 0.925 57.271 56.287 0.098 0.000 0.954 248 K CB 0.422 32.965 32.500 0.072 0.000 0.737 248 K HN 0.616 nan 8.250 nan 0.000 0.444 249 E N 0.583 120.901 120.200 0.197 0.000 2.266 249 E HA 0.445 4.809 4.350 0.022 0.000 0.268 249 E C -1.262 175.481 176.600 0.238 0.000 0.879 249 E CA -0.737 55.778 56.400 0.192 0.000 0.762 249 E CB 1.977 31.791 29.700 0.190 0.000 1.199 249 E HN -0.009 nan 8.360 nan 0.000 0.422 250 L N -1.113 120.234 121.223 0.206 0.000 2.869 250 L HA 0.634 4.988 4.340 0.022 0.000 0.265 250 L C -1.645 175.361 176.870 0.226 0.000 1.011 250 L CA -0.776 54.205 54.840 0.235 0.000 0.913 250 L CB 1.057 43.266 42.059 0.250 0.000 1.490 250 L HN 0.529 nan 8.230 nan 0.000 0.410 251 I N 1.384 122.108 120.570 0.258 0.000 2.608 251 I HA 0.802 4.986 4.170 0.022 0.000 0.295 251 I C -1.155 175.131 176.117 0.282 0.000 1.049 251 I CA -1.238 60.203 61.300 0.234 0.000 1.063 251 I CB 2.287 40.418 38.000 0.218 0.000 1.248 251 I HN 0.584 nan 8.210 nan 0.000 0.424 252 V N 5.096 125.156 119.914 0.243 0.000 2.623 252 V HA 0.844 4.978 4.120 0.022 0.000 0.304 252 V C -0.957 175.244 176.094 0.178 0.000 1.054 252 V CA -0.139 62.313 62.300 0.254 0.000 0.882 252 V CB 1.728 33.678 31.823 0.211 0.000 1.002 252 V HN 0.836 nan 8.190 nan 0.000 0.424 253 A N 5.169 128.107 122.820 0.196 0.000 2.318 253 A HA 0.953 5.287 4.320 0.022 0.000 0.324 253 A C -0.023 177.628 177.584 0.111 0.000 1.170 253 A CA 0.081 52.202 52.037 0.139 0.000 0.810 253 A CB 1.450 20.541 19.000 0.152 0.000 1.198 253 A HN 1.683 nan 8.150 nan 0.000 0.484 254 S N 1.135 116.849 115.700 0.023 0.000 2.634 254 S HA 0.862 5.346 4.470 0.022 0.000 0.296 254 S C -0.315 174.201 174.600 -0.139 0.000 1.104 254 S CA -0.384 57.780 58.200 -0.059 0.000 0.920 254 S CB 1.763 64.840 63.200 -0.204 0.000 1.111 254 S HN 1.339 nan 8.310 nan 0.000 0.493 255 S N -0.406 115.156 115.700 -0.230 0.000 2.568 255 S HA 0.677 5.160 4.470 0.022 0.000 0.293 255 S C -1.497 172.906 174.600 -0.328 0.000 1.089 255 S CA -0.535 57.546 58.200 -0.199 0.000 0.945 255 S CB 0.990 64.087 63.200 -0.171 0.000 1.077 255 S HN 0.725 nan 8.310 nan 0.000 0.485 256 Y N 1.485 121.783 120.300 -0.004 0.000 2.641 256 Y HA 0.295 4.861 4.550 0.026 0.000 0.248 256 Y C 2.062 177.963 175.900 0.002 0.000 1.170 256 Y CA -0.207 57.918 58.100 0.042 0.000 1.201 256 Y CB 0.327 38.727 38.460 -0.100 0.000 1.232 256 Y HN 0.584 nan 8.280 nan 0.000 0.537 257 S N 0.197 115.905 115.700 0.014 0.000 2.356 257 S HA -0.174 4.309 4.470 0.022 0.000 0.223 257 S C 1.785 176.142 174.600 -0.404 0.000 1.032 257 S CA 1.650 59.755 58.200 -0.158 0.000 1.005 257 S CB 0.001 63.170 63.200 -0.052 0.000 0.867 257 S HN 0.333 nan 8.310 nan 0.000 0.449 258 K N 2.165 122.453 120.400 -0.186 0.000 2.044 258 K HA 0.054 4.388 4.320 0.022 0.000 0.204 258 K C 1.753 178.512 176.600 0.266 0.000 1.045 258 K CA 1.205 57.459 56.287 -0.056 0.000 0.951 258 K CB -0.351 32.049 32.500 -0.167 0.000 0.738 258 K HN 0.394 nan 8.250 nan 0.000 0.443 259 N N 0.001 118.942 118.700 0.402 0.000 2.520 259 N HA -0.115 4.638 4.740 0.022 0.000 0.185 259 N C 0.668 176.346 175.510 0.280 0.000 1.068 259 N CA 1.116 54.393 53.050 0.379 0.000 0.911 259 N CB -0.175 38.520 38.487 0.346 0.000 0.961 259 N HN 0.153 nan 8.380 nan 0.000 0.446 260 F N -0.939 119.135 119.950 0.206 0.000 2.767 260 F HA 0.409 4.946 4.527 0.018 0.000 0.323 260 F C 1.511 177.315 175.800 0.006 0.000 1.091 260 F CA 0.022 58.095 58.000 0.122 0.000 1.192 260 F CB 0.510 39.479 39.000 -0.052 0.000 1.056 260 F HN 0.139 nan 8.300 nan 0.000 0.571 261 G N 1.655 110.459 108.800 0.006 0.000 2.273 261 G HA2 -0.305 3.669 3.960 0.022 0.000 0.280 261 G HA3 -0.305 3.669 3.960 0.022 0.000 0.280 261 G C 0.276 175.058 174.900 -0.197 0.000 1.047 261 G CA 0.276 45.249 45.100 -0.212 0.000 0.869 261 G HN 0.383 nan 8.290 nan 0.000 0.502 262 L N -0.203 120.892 121.223 -0.214 0.000 3.108 262 L HA 0.322 4.675 4.340 0.022 0.000 0.251 262 L C 1.956 178.798 176.870 -0.048 0.000 1.315 262 L CA -0.968 53.837 54.840 -0.059 0.000 1.048 262 L CB -0.316 41.732 42.059 -0.018 0.000 1.432 262 L HN 0.270 nan 8.230 nan 0.000 0.543 263 Y N 0.874 121.230 120.300 0.094 0.000 2.030 263 Y HA -0.369 4.193 4.550 0.021 0.000 0.272 263 Y C 2.481 178.407 175.900 0.043 0.000 1.185 263 Y CA 2.082 60.220 58.100 0.065 0.000 1.120 263 Y CB -0.624 37.876 38.460 0.066 0.000 0.955 263 Y HN 0.583 nan 8.280 nan 0.000 0.495 264 N N -0.231 118.603 118.700 0.223 0.000 2.461 264 N HA -0.098 4.656 4.740 0.022 0.000 0.188 264 N C 0.758 176.308 175.510 0.067 0.000 1.134 264 N CA 0.885 54.006 53.050 0.119 0.000 0.878 264 N CB -0.381 38.165 38.487 0.098 0.000 0.972 264 N HN 0.387 nan 8.380 nan 0.000 0.456 265 E N 0.629 120.865 120.200 0.061 0.000 2.474 265 E HA 0.053 4.416 4.350 0.022 0.000 0.194 265 E C -0.265 176.329 176.600 -0.009 0.000 1.041 265 E CA -0.077 56.341 56.400 0.029 0.000 0.874 265 E CB 0.097 29.822 29.700 0.042 0.000 0.914 265 E HN 0.170 nan 8.360 nan 0.000 0.498 266 R N -0.082 120.420 120.500 0.003 0.000 2.877 266 R HA -0.127 4.227 4.340 0.022 0.000 0.275 266 R C -0.736 175.541 176.300 -0.038 0.000 0.924 266 R CA 0.246 56.337 56.100 -0.016 0.000 0.715 266 R CB -2.997 27.276 30.300 -0.044 0.000 1.761 266 R HN -0.085 nan 8.270 nan 0.000 0.498 267 V N 0.283 120.195 119.914 -0.003 0.000 2.409 267 V HA 0.942 5.076 4.120 0.022 0.000 0.291 267 V C 1.060 177.268 176.094 0.190 0.000 1.020 267 V CA -0.012 62.304 62.300 0.027 0.000 0.848 267 V CB 2.259 34.056 31.823 -0.044 0.000 0.990 267 V HN 0.793 nan 8.190 nan 0.000 0.430 268 G N 2.702 111.658 108.800 0.261 0.000 2.548 268 G HA2 0.819 4.793 3.960 0.022 0.000 0.301 268 G HA3 0.819 4.793 3.960 0.022 0.000 0.301 268 G C -0.860 174.229 174.900 0.315 0.000 1.349 268 G CA 0.104 45.358 45.100 0.258 0.000 0.792 268 G HN 0.967 nan 8.290 nan 0.000 0.481 269 T N -3.444 111.221 114.554 0.186 0.000 2.889 269 T HA 0.571 4.934 4.350 0.022 0.000 0.315 269 T C -1.374 173.395 174.700 0.116 0.000 1.291 269 T CA -0.672 61.531 62.100 0.171 0.000 1.028 269 T CB 1.477 70.392 68.868 0.079 0.000 1.235 269 T HN 1.499 nan 8.240 nan 0.000 0.491 270 C N 2.596 121.980 119.300 0.140 0.000 2.346 270 C HA 0.793 5.267 4.460 0.022 0.000 0.326 270 C C -0.131 174.936 174.990 0.129 0.000 1.224 270 C CA 0.052 59.152 59.018 0.135 0.000 1.408 270 C CB -0.198 27.632 27.740 0.151 0.000 2.089 270 C HN 1.048 nan 8.230 nan 0.000 0.456 271 T N 6.736 121.354 114.554 0.107 0.000 2.823 271 T HA 0.529 4.893 4.350 0.022 0.000 0.279 271 T C -0.642 174.121 174.700 0.105 0.000 0.998 271 T CA -0.282 61.877 62.100 0.099 0.000 0.994 271 T CB 1.202 70.144 68.868 0.124 0.000 0.960 271 T HN 0.608 nan 8.240 nan 0.000 0.448 272 L N 3.197 124.449 121.223 0.048 0.000 2.329 272 L HA 0.726 5.080 4.340 0.022 0.000 0.279 272 L C -0.924 175.956 176.870 0.017 0.000 1.014 272 L CA -0.915 53.943 54.840 0.030 0.000 0.814 272 L CB 1.712 43.765 42.059 -0.010 0.000 1.257 272 L HN 0.365 nan 8.230 nan 0.000 0.424 273 V N 2.941 122.883 119.914 0.047 0.000 2.531 273 V HA 0.802 4.935 4.120 0.022 0.000 0.301 273 V C -0.144 175.976 176.094 0.044 0.000 1.034 273 V CA -0.423 61.878 62.300 0.002 0.000 0.865 273 V CB 1.585 33.393 31.823 -0.026 0.000 0.995 273 V HN 0.880 nan 8.190 nan 0.000 0.424 274 A N 3.208 126.040 122.820 0.021 0.000 2.437 274 A HA 0.930 5.264 4.320 0.022 0.000 0.288 274 A C 1.143 178.744 177.584 0.027 0.000 1.201 274 A CA 0.069 52.138 52.037 0.052 0.000 0.795 274 A CB 1.321 20.360 19.000 0.065 0.000 1.359 274 A HN 1.216 nan 8.150 nan 0.000 0.435 275 A N -0.392 122.452 122.820 0.039 0.000 1.940 275 A HA 0.159 4.492 4.320 0.022 0.000 0.219 275 A C 0.635 178.221 177.584 0.004 0.000 1.176 275 A CA 2.534 54.584 52.037 0.022 0.000 0.631 275 A CB -0.800 18.217 19.000 0.028 0.000 0.814 275 A HN 1.087 nan 8.150 nan 0.000 0.446 276 D N -4.555 115.849 120.400 0.007 0.000 2.664 276 D HA 0.385 5.039 4.640 0.022 0.000 0.292 276 D C 0.715 177.013 176.300 -0.004 0.000 1.214 276 D CA 0.111 54.109 54.000 -0.004 0.000 0.932 276 D CB 0.288 41.089 40.800 0.002 0.000 1.420 276 D HN 0.013 nan 8.370 nan 0.000 0.471 277 S N -0.615 115.079 115.700 -0.011 0.000 2.368 277 S HA -0.244 4.239 4.470 0.022 0.000 0.225 277 S C 1.618 176.223 174.600 0.009 0.000 1.030 277 S CA 1.506 59.699 58.200 -0.011 0.000 0.999 277 S CB -0.498 62.692 63.200 -0.016 0.000 0.844 277 S HN 0.554 nan 8.310 nan 0.000 0.459 278 E N 1.801 122.012 120.200 0.018 0.000 2.106 278 E HA -0.062 4.301 4.350 0.022 0.000 0.192 278 E C 1.971 178.599 176.600 0.048 0.000 0.984 278 E CA 1.897 58.315 56.400 0.031 0.000 0.806 278 E CB -1.097 28.619 29.700 0.028 0.000 0.750 278 E HN 0.598 nan 8.360 nan 0.000 0.458 279 T N -0.095 114.488 114.554 0.047 0.000 2.737 279 T HA -0.097 4.266 4.350 0.022 0.000 0.265 279 T C 1.869 176.621 174.700 0.087 0.000 1.038 279 T CA 1.218 63.358 62.100 0.068 0.000 1.144 279 T CB -0.512 68.394 68.868 0.063 0.000 0.866 279 T HN 0.086 nan 8.240 nan 0.000 0.434 280 V N 1.840 121.791 119.914 0.062 0.000 2.490 280 V HA -0.167 3.967 4.120 0.022 0.000 0.250 280 V C 1.936 178.091 176.094 0.102 0.000 1.061 280 V CA 1.919 64.256 62.300 0.061 0.000 1.064 280 V CB -0.493 31.326 31.823 -0.007 0.000 0.670 280 V HN 0.370 nan 8.190 nan 0.000 0.461 281 D N -0.507 119.947 120.400 0.090 0.000 2.123 281 D HA -0.127 4.527 4.640 0.022 0.000 0.200 281 D C 2.281 178.679 176.300 0.162 0.000 0.976 281 D CA 1.212 55.292 54.000 0.133 0.000 0.831 281 D CB -0.254 40.597 40.800 0.085 0.000 0.974 281 D HN 0.364 nan 8.370 nan 0.000 0.469 282 R N 0.427 121.003 120.500 0.127 0.000 2.081 282 R HA -0.052 4.302 4.340 0.022 0.000 0.235 282 R C 2.059 178.460 176.300 0.168 0.000 1.131 282 R CA 1.405 57.579 56.100 0.123 0.000 0.960 282 R CB -0.106 30.253 30.300 0.099 0.000 0.856 282 R HN 0.114 nan 8.270 nan 0.000 0.436 283 A N 0.075 123.019 122.820 0.208 0.000 1.898 283 A HA -0.169 4.164 4.320 0.022 0.000 0.216 283 A C 1.953 179.703 177.584 0.276 0.000 1.181 283 A CA 1.072 53.293 52.037 0.307 0.000 0.620 283 A CB -0.746 18.444 19.000 0.317 0.000 0.819 283 A HN 0.474 nan 8.150 nan 0.000 0.442 284 F N 2.023 121.992 119.950 0.032 0.000 2.269 284 F HA -0.179 4.360 4.527 0.021 0.000 0.301 284 F C 2.700 178.514 175.800 0.023 0.000 1.082 284 F CA 1.508 59.493 58.000 -0.025 0.000 1.360 284 F CB -0.247 38.740 39.000 -0.022 0.000 1.041 284 F HN 0.339 nan 8.300 nan 0.000 0.512 285 S N -0.809 114.925 115.700 0.057 0.000 2.402 285 S HA -0.192 4.292 4.470 0.022 0.000 0.229 285 S C 1.857 176.434 174.600 -0.040 0.000 1.021 285 S CA 0.890 59.073 58.200 -0.030 0.000 0.974 285 S CB -0.505 62.719 63.200 0.042 0.000 0.800 285 S HN 0.447 nan 8.310 nan 0.000 0.484 286 Q N 0.498 120.343 119.800 0.075 0.000 2.172 286 Q HA 0.140 4.494 4.340 0.022 0.000 0.200 286 Q C 2.089 178.180 176.000 0.151 0.000 0.964 286 Q CA 1.101 56.989 55.803 0.140 0.000 0.855 286 Q CB -0.420 28.467 28.738 0.248 0.000 0.918 286 Q HN 0.732 nan 8.270 nan 0.000 0.444 287 M N 0.528 120.161 119.600 0.055 0.000 2.132 287 M HA -0.145 4.349 4.480 0.022 0.000 0.263 287 M C 1.754 177.926 176.300 -0.213 0.000 1.065 287 M CA 1.443 56.693 55.300 -0.083 0.000 1.122 287 M CB 0.125 32.518 32.600 -0.345 0.000 1.365 287 M HN -0.047 nan 8.290 nan 0.000 0.411 288 K N 0.146 120.315 120.400 -0.385 0.000 2.097 288 K HA -0.097 4.237 4.320 0.022 0.000 0.206 288 K C 1.968 178.451 176.600 -0.195 0.000 1.049 288 K CA 1.366 57.447 56.287 -0.345 0.000 0.933 288 K CB -0.274 31.995 32.500 -0.386 0.000 0.717 288 K HN 0.449 nan 8.250 nan 0.000 0.442 289 A N 1.488 124.233 122.820 -0.126 0.000 1.930 289 A HA -0.083 4.251 4.320 0.022 0.000 0.217 289 A C 2.336 179.876 177.584 -0.073 0.000 1.175 289 A CA 1.731 53.719 52.037 -0.081 0.000 0.627 289 A CB -0.474 18.503 19.000 -0.038 0.000 0.815 289 A HN 0.324 nan 8.150 nan 0.000 0.443 290 A N -0.281 122.512 122.820 -0.045 0.000 1.969 290 A HA 0.019 4.352 4.320 0.022 0.000 0.218 290 A C 2.072 179.596 177.584 -0.100 0.000 1.169 290 A CA 1.334 53.356 52.037 -0.024 0.000 0.635 290 A CB -0.480 18.557 19.000 0.062 0.000 0.810 290 A HN 0.492 nan 8.150 nan 0.000 0.445 291 I N -1.096 119.367 120.570 -0.179 0.000 2.286 291 I HA -0.174 4.009 4.170 0.022 0.000 0.245 291 I C 2.584 178.446 176.117 -0.426 0.000 1.104 291 I CA 1.367 62.437 61.300 -0.384 0.000 1.397 291 I CB -0.187 37.587 38.000 -0.377 0.000 1.072 291 I HN 0.258 nan 8.210 nan 0.000 0.417 292 R N 1.013 121.353 120.500 -0.267 0.000 2.127 292 R HA -0.117 4.237 4.340 0.022 0.000 0.238 292 R C 1.740 177.941 176.300 -0.165 0.000 1.134 292 R CA 1.453 57.429 56.100 -0.207 0.000 0.975 292 R CB -0.840 29.372 30.300 -0.147 0.000 0.865 292 R HN 0.212 nan 8.270 nan 0.000 0.447 293 V N 0.994 120.825 119.914 -0.138 0.000 3.649 293 V HA 0.067 4.201 4.120 0.022 0.000 0.275 293 V C 1.112 177.163 176.094 -0.072 0.000 1.281 293 V CA 0.758 63.007 62.300 -0.085 0.000 1.143 293 V CB -0.107 31.683 31.823 -0.054 0.000 0.892 293 V HN 0.412 nan 8.190 nan 0.000 0.441 294 N N 0.488 119.112 118.700 -0.128 0.000 2.660 294 N HA 0.038 4.792 4.740 0.022 0.000 0.231 294 N C 1.296 176.811 175.510 0.008 0.000 1.022 294 N CA 1.538 54.559 53.050 -0.048 0.000 1.178 294 N CB 0.135 38.609 38.487 -0.022 0.000 1.536 294 N HN 0.475 nan 8.380 nan 0.000 0.582 295 Y N -1.522 118.782 120.300 0.006 0.000 2.500 295 Y HA 0.583 5.147 4.550 0.023 0.000 0.246 295 Y C 1.291 177.196 175.900 0.007 0.000 1.146 295 Y CA 0.315 58.421 58.100 0.011 0.000 1.230 295 Y CB 0.061 38.532 38.460 0.018 0.000 1.214 295 Y HN 0.110 nan 8.280 nan 0.000 0.526 296 S N 0.649 116.190 115.700 -0.266 0.000 2.260 296 S HA -0.268 4.215 4.470 0.022 0.000 0.243 296 S C 0.437 174.949 174.600 -0.147 0.000 1.065 296 S CA 1.837 59.926 58.200 -0.185 0.000 2.199 296 S CB -1.793 61.352 63.200 -0.091 0.000 1.307 296 S HN 1.171 nan 8.310 nan 0.000 0.497 297 S N 2.342 118.086 115.700 0.073 0.000 2.588 297 S HA 0.807 5.291 4.470 0.022 0.000 0.275 297 S C -3.244 171.590 174.600 0.390 0.000 1.130 297 S CA -0.947 57.358 58.200 0.177 0.000 0.855 297 S CB 2.617 65.904 63.200 0.146 0.000 1.116 297 S HN 0.610 nan 8.310 nan 0.000 0.472 298 P HA 0.443 nan 4.420 nan 0.000 0.278 298 P C -2.828 174.504 177.300 0.055 0.000 1.258 298 P CA -1.816 61.388 63.100 0.174 0.000 0.811 298 P CB -0.389 31.391 31.700 0.133 0.000 1.063 299 P HA 0.101 nan 4.420 nan 0.000 0.276 299 P C 0.451 177.706 177.300 -0.076 0.000 1.253 299 P CA 0.025 63.102 63.100 -0.037 0.000 0.766 299 P CB 0.638 32.304 31.700 -0.056 0.000 0.845 300 A N 3.553 126.341 122.820 -0.053 0.000 1.897 300 A HA -0.199 4.135 4.320 0.022 0.000 0.215 300 A C 2.221 179.734 177.584 -0.119 0.000 1.181 300 A CA 1.086 53.065 52.037 -0.096 0.000 0.620 300 A CB -1.560 17.406 19.000 -0.057 0.000 0.821 300 A HN 0.699 nan 8.150 nan 0.000 0.443 301 H N -0.219 118.771 119.070 -0.133 0.000 2.255 301 H HA -0.213 4.342 4.556 -0.002 0.000 0.290 301 H C 2.370 177.595 175.328 -0.172 0.000 1.087 301 H CA 2.271 58.243 56.048 -0.127 0.000 1.213 301 H CB -0.490 29.218 29.762 -0.089 0.000 1.349 301 H HN 0.439 nan 8.280 nan 0.000 0.487 302 G N -0.172 108.541 108.800 -0.145 0.000 2.446 302 G HA2 -0.248 3.726 3.960 0.022 0.000 0.217 302 G HA3 -0.248 3.726 3.960 0.022 0.000 0.217 302 G C 1.908 176.543 174.900 -0.441 0.000 1.168 302 G CA 1.298 46.252 45.100 -0.243 0.000 0.771 302 G HN 0.580 nan 8.290 nan 0.000 0.551 303 A N 0.106 122.583 122.820 -0.572 0.000 1.969 303 A HA 0.105 4.439 4.320 0.022 0.000 0.218 303 A C 2.594 179.762 177.584 -0.693 0.000 1.169 303 A CA 2.062 53.489 52.037 -1.016 0.000 0.635 303 A CB -0.565 17.567 19.000 -1.446 0.000 0.810 303 A HN 0.356 nan 8.150 nan 0.000 0.445 304 S N -0.692 114.729 115.700 -0.465 0.000 2.368 304 S HA -0.109 4.375 4.470 0.022 0.000 0.224 304 S C 1.915 176.328 174.600 -0.312 0.000 1.029 304 S CA 1.421 59.431 58.200 -0.317 0.000 0.988 304 S CB -0.359 62.688 63.200 -0.254 0.000 0.838 304 S HN 0.311 nan 8.310 nan 0.000 0.462 305 V N 1.308 120.986 119.914 -0.393 0.000 2.343 305 V HA -0.131 4.002 4.120 0.022 0.000 0.247 305 V C 2.345 178.225 176.094 -0.356 0.000 1.051 305 V CA 1.734 63.834 62.300 -0.334 0.000 1.036 305 V CB -0.596 31.027 31.823 -0.333 0.000 0.654 305 V HN 0.381 nan 8.190 nan 0.000 0.451 306 V N 0.116 119.715 119.914 -0.524 0.000 2.427 306 V HA -0.219 3.915 4.120 0.022 0.000 0.248 306 V C 2.626 178.463 176.094 -0.428 0.000 1.051 306 V CA 1.877 63.729 62.300 -0.748 0.000 1.048 306 V CB -1.014 30.186 31.823 -1.038 0.000 0.666 306 V HN 0.561 nan 8.190 nan 0.000 0.456 307 A N -0.156 122.522 122.820 -0.237 0.000 1.898 307 A HA -0.189 4.144 4.320 0.022 0.000 0.216 307 A C 2.408 179.905 177.584 -0.146 0.000 1.181 307 A CA 2.331 54.297 52.037 -0.119 0.000 0.620 307 A CB -0.937 18.032 19.000 -0.051 0.000 0.819 307 A HN 0.487 nan 8.150 nan 0.000 0.442 308 T N 0.499 114.953 114.554 -0.167 0.000 2.746 308 T HA -0.112 4.252 4.350 0.022 0.000 0.267 308 T C 1.810 176.406 174.700 -0.173 0.000 1.039 308 T CA 1.554 63.547 62.100 -0.179 0.000 1.142 308 T CB -0.414 68.353 68.868 -0.168 0.000 0.866 308 T HN 0.413 nan 8.240 nan 0.000 0.444 309 I N 0.474 120.955 120.570 -0.149 0.000 2.090 309 I HA -0.135 4.048 4.170 0.022 0.000 0.236 309 I C 2.208 178.292 176.117 -0.054 0.000 1.064 309 I CA 0.966 62.220 61.300 -0.077 0.000 1.324 309 I CB -0.391 37.593 38.000 -0.027 0.000 1.044 309 I HN 0.144 nan 8.210 nan 0.000 0.399 310 L N 0.945 122.110 121.223 -0.098 0.000 2.127 310 L HA -0.153 4.200 4.340 0.022 0.000 0.211 310 L C 2.471 179.313 176.870 -0.046 0.000 1.089 310 L CA 2.021 56.826 54.840 -0.058 0.000 0.757 310 L CB -1.706 40.277 42.059 -0.126 0.000 0.899 310 L HN 0.278 nan 8.230 nan 0.000 0.434 311 G N -1.651 107.103 108.800 -0.077 0.000 2.511 311 G HA2 -0.175 3.798 3.960 0.022 0.000 0.217 311 G HA3 -0.175 3.798 3.960 0.022 0.000 0.217 311 G C 0.888 175.747 174.900 -0.068 0.000 1.133 311 G CA -0.005 45.053 45.100 -0.069 0.000 0.792 311 G HN 0.386 nan 8.290 nan 0.000 0.539 312 N N 0.680 119.332 118.700 -0.081 0.000 2.469 312 N HA 0.086 4.840 4.740 0.022 0.000 0.253 312 N C -0.052 175.438 175.510 -0.034 0.000 0.970 312 N CA -0.421 52.582 53.050 -0.079 0.000 0.940 312 N CB 1.253 39.657 38.487 -0.138 0.000 1.128 312 N HN -0.123 nan 8.380 nan 0.000 0.503 313 D N 3.219 123.607 120.400 -0.021 0.000 2.172 313 D HA -0.192 4.461 4.640 0.022 0.000 0.196 313 D C 1.514 177.817 176.300 0.005 0.000 0.999 313 D CA 1.328 55.327 54.000 -0.001 0.000 0.856 313 D CB 0.082 40.878 40.800 -0.006 0.000 0.934 313 D HN 0.711 nan 8.370 nan 0.000 0.453 314 A N 0.498 123.313 122.820 -0.007 0.000 1.854 314 A HA -0.106 4.228 4.320 0.022 0.000 0.214 314 A C 2.149 179.741 177.584 0.014 0.000 1.192 314 A CA 0.739 52.775 52.037 -0.002 0.000 0.611 314 A CB -0.597 18.396 19.000 -0.011 0.000 0.832 314 A HN 0.117 nan 8.150 nan 0.000 0.442 315 L N -0.189 121.039 121.223 0.009 0.000 2.083 315 L HA -0.078 4.275 4.340 0.022 0.000 0.209 315 L C 2.510 179.448 176.870 0.112 0.000 1.083 315 L CA 1.842 56.705 54.840 0.038 0.000 0.752 315 L CB -0.893 41.164 42.059 -0.004 0.000 0.899 315 L HN 0.447 nan 8.230 nan 0.000 0.433 316 R N -0.818 119.751 120.500 0.114 0.000 2.096 316 R HA -0.144 4.209 4.340 0.022 0.000 0.235 316 R C 2.182 178.582 176.300 0.167 0.000 1.127 316 R CA 1.261 57.493 56.100 0.219 0.000 0.968 316 R CB -0.105 30.288 30.300 0.155 0.000 0.861 316 R HN 0.363 nan 8.270 nan 0.000 0.440 317 A N 1.014 123.873 122.820 0.066 0.000 1.902 317 A HA -0.133 4.200 4.320 0.022 0.000 0.217 317 A C 2.115 179.684 177.584 -0.025 0.000 1.181 317 A CA 1.245 53.284 52.037 0.002 0.000 0.623 317 A CB -0.433 18.564 19.000 -0.006 0.000 0.818 317 A HN 0.309 nan 8.150 nan 0.000 0.443 318 I N -2.353 118.224 120.570 0.013 0.000 2.202 318 I HA -0.251 3.933 4.170 0.022 0.000 0.242 318 I C 2.446 178.552 176.117 -0.017 0.000 1.091 318 I CA 1.589 62.889 61.300 -0.000 0.000 1.368 318 I CB -0.404 37.614 38.000 0.031 0.000 1.058 318 I HN 0.734 nan 8.210 nan 0.000 0.410 319 W N 2.473 123.711 121.300 -0.103 0.000 2.335 319 W HA -0.224 4.449 4.660 0.022 0.000 0.311 319 W C 2.341 178.725 176.519 -0.224 0.000 1.213 319 W CA 1.641 58.881 57.345 -0.176 0.000 1.274 319 W CB -0.411 28.931 29.460 -0.196 0.000 1.148 319 W HN 0.078 nan 8.180 nan 0.000 0.498 320 E N -0.411 119.375 120.200 -0.689 0.000 2.110 320 E HA -0.317 4.046 4.350 0.022 0.000 0.193 320 E C 2.012 178.256 176.600 -0.593 0.000 0.988 320 E CA 1.560 57.427 56.400 -0.888 0.000 0.804 320 E CB -0.337 29.064 29.700 -0.497 0.000 0.745 320 E HN 0.225 nan 8.360 nan 0.000 0.458 321 Q N 1.130 120.710 119.800 -0.367 0.000 2.172 321 Q HA -0.144 4.210 4.340 0.022 0.000 0.200 321 Q C 1.492 177.322 176.000 -0.283 0.000 0.964 321 Q CA 1.381 57.026 55.803 -0.263 0.000 0.855 321 Q CB 0.121 28.764 28.738 -0.159 0.000 0.918 321 Q HN 0.295 nan 8.270 nan 0.000 0.444 322 E N -0.518 119.490 120.200 -0.320 0.000 2.072 322 E HA -0.162 4.201 4.350 0.022 0.000 0.191 322 E C 1.799 178.158 176.600 -0.401 0.000 0.985 322 E CA 0.960 57.192 56.400 -0.280 0.000 0.801 322 E CB -0.143 29.443 29.700 -0.190 0.000 0.750 322 E HN 0.263 nan 8.360 nan 0.000 0.452 323 L N 1.072 121.923 121.223 -0.620 0.000 2.046 323 L HA -0.142 4.212 4.340 0.022 0.000 0.208 323 L C 2.221 178.769 176.870 -0.536 0.000 1.077 323 L CA 1.859 56.287 54.840 -0.685 0.000 0.747 323 L CB -0.640 40.841 42.059 -0.964 0.000 0.896 323 L HN 0.018 nan 8.230 nan 0.000 0.432 324 T N -0.550 113.738 114.554 -0.443 0.000 2.788 324 T HA -0.157 4.207 4.350 0.022 0.000 0.268 324 T C 1.459 176.028 174.700 -0.219 0.000 1.044 324 T CA 1.471 63.390 62.100 -0.301 0.000 1.139 324 T CB -0.348 68.373 68.868 -0.246 0.000 0.867 324 T HN 0.382 nan 8.240 nan 0.000 0.454 325 D N 1.103 121.376 120.400 -0.213 0.000 2.097 325 D HA -0.025 4.628 4.640 0.022 0.000 0.195 325 D C 2.169 178.399 176.300 -0.117 0.000 0.989 325 D CA 1.042 54.963 54.000 -0.131 0.000 0.827 325 D CB -0.340 40.394 40.800 -0.109 0.000 0.966 325 D HN 0.371 nan 8.370 nan 0.000 0.456 326 M N 0.106 119.550 119.600 -0.260 0.000 2.065 326 M HA -0.178 4.316 4.480 0.022 0.000 0.259 326 M C 2.406 178.684 176.300 -0.038 0.000 1.069 326 M CA 1.349 56.430 55.300 -0.366 0.000 1.110 326 M CB -0.378 31.780 32.600 -0.736 0.000 1.328 326 M HN -0.058 nan 8.290 nan 0.000 0.405 327 R N 0.626 121.058 120.500 -0.112 0.000 2.096 327 R HA -0.214 4.139 4.340 0.022 0.000 0.240 327 R C 2.101 178.426 176.300 0.041 0.000 1.139 327 R CA 2.031 58.135 56.100 0.007 0.000 0.952 327 R CB -0.248 29.981 30.300 -0.118 0.000 0.854 327 R HN 0.477 nan 8.270 nan 0.000 0.436 328 Q N -0.481 119.314 119.800 -0.008 0.000 2.181 328 Q HA -0.190 4.163 4.340 0.022 0.000 0.205 328 Q C 2.213 178.247 176.000 0.056 0.000 0.980 328 Q CA 1.534 57.346 55.803 0.014 0.000 0.862 328 Q CB -0.097 28.633 28.738 -0.013 0.000 0.905 328 Q HN 0.315 nan 8.270 nan 0.000 0.429 329 R N 0.388 120.949 120.500 0.102 0.000 2.115 329 R HA -0.056 4.298 4.340 0.022 0.000 0.226 329 R C 2.003 178.381 176.300 0.130 0.000 1.100 329 R CA 0.780 56.962 56.100 0.137 0.000 0.980 329 R CB 0.030 30.471 30.300 0.235 0.000 0.875 329 R HN 0.257 nan 8.270 nan 0.000 0.445 330 I N 0.436 121.104 120.570 0.163 0.000 2.286 330 I HA -0.245 3.939 4.170 0.022 0.000 0.245 330 I C 2.244 178.403 176.117 0.070 0.000 1.104 330 I CA 1.192 62.561 61.300 0.115 0.000 1.397 330 I CB -0.276 37.809 38.000 0.142 0.000 1.072 330 I HN 0.211 nan 8.210 nan 0.000 0.417 331 Q N 0.494 120.338 119.800 0.073 0.000 2.084 331 Q HA -0.250 4.103 4.340 0.022 0.000 0.202 331 Q C 2.295 178.326 176.000 0.051 0.000 0.978 331 Q CA 1.594 57.432 55.803 0.059 0.000 0.844 331 Q CB -0.236 28.533 28.738 0.052 0.000 0.898 331 Q HN 0.313 nan 8.270 nan 0.000 0.426 332 R N 0.495 121.024 120.500 0.048 0.000 2.075 332 R HA -0.061 4.292 4.340 0.022 0.000 0.232 332 R C 1.902 178.228 176.300 0.043 0.000 1.126 332 R CA 1.481 57.605 56.100 0.041 0.000 0.963 332 R CB -0.359 29.963 30.300 0.037 0.000 0.858 332 R HN 0.126 nan 8.270 nan 0.000 0.435 333 M N 1.413 121.038 119.600 0.042 0.000 2.117 333 M HA -0.108 4.386 4.480 0.022 0.000 0.262 333 M C 2.162 178.492 176.300 0.051 0.000 1.065 333 M CA 2.124 57.444 55.300 0.033 0.000 1.114 333 M CB -0.819 31.783 32.600 0.005 0.000 1.361 333 M HN 0.370 nan 8.290 nan 0.000 0.408 334 R N -0.467 120.060 120.500 0.044 0.000 2.148 334 R HA -0.148 4.205 4.340 0.022 0.000 0.223 334 R C 2.022 178.399 176.300 0.128 0.000 1.088 334 R CA 1.307 57.455 56.100 0.079 0.000 0.985 334 R CB -0.590 29.740 30.300 0.049 0.000 0.880 334 R HN 0.249 nan 8.270 nan 0.000 0.451 335 Q N 1.231 121.077 119.800 0.077 0.000 2.083 335 Q HA -0.069 4.284 4.340 0.022 0.000 0.198 335 Q C 1.947 177.970 176.000 0.040 0.000 0.969 335 Q CA 1.190 57.023 55.803 0.050 0.000 0.838 335 Q CB -0.192 28.568 28.738 0.036 0.000 0.900 335 Q HN 0.378 nan 8.270 nan 0.000 0.436 336 L N -0.049 121.206 121.223 0.054 0.000 2.141 336 L HA -0.021 4.332 4.340 0.022 0.000 0.209 336 L C 1.952 178.857 176.870 0.058 0.000 1.094 336 L CA 1.423 56.288 54.840 0.042 0.000 0.763 336 L CB -0.708 41.378 42.059 0.044 0.000 0.908 336 L HN 0.406 nan 8.230 nan 0.000 0.437 337 F N -1.012 118.891 119.950 -0.079 0.000 2.113 337 F HA -0.161 4.380 4.527 0.023 0.000 0.297 337 F C 2.135 177.863 175.800 -0.121 0.000 1.103 337 F CA 1.886 59.816 58.000 -0.116 0.000 1.248 337 F CB -0.650 38.248 39.000 -0.170 0.000 0.999 337 F HN -0.116 nan 8.300 nan 0.000 0.475 338 V N 1.052 120.806 119.914 -0.266 0.000 2.358 338 V HA -0.299 3.835 4.120 0.022 0.000 0.246 338 V C 2.208 178.155 176.094 -0.245 0.000 1.047 338 V CA 2.086 64.175 62.300 -0.351 0.000 1.035 338 V CB -0.971 30.761 31.823 -0.150 0.000 0.658 338 V HN 0.330 nan 8.190 nan 0.000 0.452 339 N N 0.324 118.941 118.700 -0.138 0.000 2.084 339 N HA -0.139 4.614 4.740 0.022 0.000 0.190 339 N C 1.935 177.375 175.510 -0.117 0.000 1.030 339 N CA 2.035 55.025 53.050 -0.100 0.000 0.849 339 N CB -0.756 37.700 38.487 -0.052 0.000 1.012 339 N HN 0.442 nan 8.380 nan 0.000 0.423 340 T N 1.512 115.994 114.554 -0.122 0.000 2.867 340 T HA 0.024 4.388 4.350 0.022 0.000 0.268 340 T C 2.048 176.651 174.700 -0.162 0.000 1.057 340 T CA 0.456 62.490 62.100 -0.110 0.000 1.136 340 T CB -0.191 68.636 68.868 -0.069 0.000 0.874 340 T HN 0.137 nan 8.240 nan 0.000 0.466 341 L N 1.148 122.208 121.223 -0.272 0.000 2.046 341 L HA -0.219 4.134 4.340 0.022 0.000 0.208 341 L C 2.935 179.681 176.870 -0.208 0.000 1.077 341 L CA 1.594 56.259 54.840 -0.292 0.000 0.747 341 L CB -0.541 41.246 42.059 -0.453 0.000 0.896 341 L HN 0.416 nan 8.230 nan 0.000 0.432 342 Q N -0.155 119.533 119.800 -0.187 0.000 2.119 342 Q HA -0.215 4.139 4.340 0.022 0.000 0.201 342 Q C 1.710 177.647 176.000 -0.106 0.000 0.972 342 Q CA 1.598 57.316 55.803 -0.142 0.000 0.847 342 Q CB -0.511 28.155 28.738 -0.120 0.000 0.903 342 Q HN 0.422 nan 8.270 nan 0.000 0.433 343 E N 0.295 120.437 120.200 -0.096 0.000 2.204 343 E HA -0.091 4.273 4.350 0.022 0.000 0.194 343 E C 1.339 177.899 176.600 -0.067 0.000 0.989 343 E CA 0.752 57.110 56.400 -0.070 0.000 0.824 343 E CB 0.107 29.772 29.700 -0.059 0.000 0.756 343 E HN 0.241 nan 8.360 nan 0.000 0.477 344 K N -0.334 120.016 120.400 -0.082 0.000 2.487 344 K HA 0.047 4.380 4.320 0.022 0.000 0.192 344 K C 0.893 177.450 176.600 -0.073 0.000 1.027 344 K CA 0.635 56.879 56.287 -0.073 0.000 1.054 344 K CB 0.560 33.011 32.500 -0.082 0.000 0.824 344 K HN 0.239 nan 8.250 nan 0.000 0.510 345 G N 1.643 110.393 108.800 -0.083 0.000 2.212 345 G HA2 -0.278 3.696 3.960 0.022 0.000 0.255 345 G HA3 -0.278 3.696 3.960 0.022 0.000 0.255 345 G C 0.243 175.084 174.900 -0.098 0.000 1.062 345 G CA 0.177 45.229 45.100 -0.080 0.000 0.815 345 G HN 0.478 nan 8.290 nan 0.000 0.497 346 A N -0.234 122.506 122.820 -0.134 0.000 2.540 346 A HA 0.496 4.830 4.320 0.022 0.000 0.239 346 A C 1.484 178.958 177.584 -0.183 0.000 1.061 346 A CA 0.900 52.837 52.037 -0.167 0.000 0.758 346 A CB 0.250 19.108 19.000 -0.238 0.000 0.991 346 A HN 0.490 nan 8.150 nan 0.000 0.502 347 N N 1.194 119.797 118.700 -0.162 0.000 2.025 347 N HA -0.102 4.651 4.740 0.022 0.000 0.194 347 N C 0.517 175.905 175.510 -0.203 0.000 1.044 347 N CA 1.390 54.356 53.050 -0.140 0.000 0.851 347 N CB -0.440 37.994 38.487 -0.087 0.000 1.036 347 N HN 0.698 nan 8.380 nan 0.000 0.422 348 R N 0.491 120.786 120.500 -0.342 0.000 2.528 348 R HA 0.262 4.616 4.340 0.022 0.000 0.271 348 R C -0.600 175.335 176.300 -0.608 0.000 1.056 348 R CA -0.523 55.316 56.100 -0.436 0.000 1.117 348 R CB 0.444 30.475 30.300 -0.449 0.000 1.085 348 R HN 0.111 nan 8.270 nan 0.000 0.530 349 D N 0.788 120.990 120.400 -0.329 0.000 2.347 349 D HA 0.114 4.767 4.640 0.022 0.000 0.235 349 D C -0.591 175.664 176.300 -0.075 0.000 1.149 349 D CA -0.119 53.764 54.000 -0.195 0.000 0.850 349 D CB 0.359 41.143 40.800 -0.027 0.000 1.061 349 D HN 0.313 nan 8.370 nan 0.000 0.487 350 F N 1.838 121.716 119.950 -0.121 0.000 2.668 350 F HA 0.095 4.635 4.527 0.023 0.000 0.297 350 F C 2.247 177.782 175.800 -0.441 0.000 1.124 350 F CA -0.351 57.439 58.000 -0.349 0.000 1.353 350 F CB -0.681 38.077 39.000 -0.404 0.000 0.992 350 F HN 0.376 nan 8.300 nan 0.000 0.524 351 S N -0.006 115.685 115.700 -0.016 0.000 2.440 351 S HA -0.286 4.197 4.470 0.022 0.000 0.238 351 S C 1.974 176.604 174.600 0.050 0.000 1.010 351 S CA 1.189 59.394 58.200 0.009 0.000 0.972 351 S CB -1.438 61.798 63.200 0.060 0.000 0.774 351 S HN 0.487 nan 8.310 nan 0.000 0.501 352 F N 2.066 122.108 119.950 0.154 0.000 2.408 352 F HA 0.070 4.610 4.527 0.022 0.000 0.300 352 F C 1.989 177.906 175.800 0.195 0.000 1.090 352 F CA 0.907 58.998 58.000 0.152 0.000 1.427 352 F CB -1.868 37.195 39.000 0.105 0.000 1.070 352 F HN 0.040 nan 8.300 nan 0.000 0.549 353 T N 2.053 116.479 114.554 -0.214 0.000 2.737 353 T HA -0.169 4.194 4.350 0.022 0.000 0.269 353 T C 1.950 176.732 174.700 0.136 0.000 1.040 353 T CA 2.021 64.145 62.100 0.040 0.000 1.142 353 T CB -0.542 68.325 68.868 -0.002 0.000 0.861 353 T HN 0.424 nan 8.240 nan 0.000 0.456 354 I N 0.167 120.798 120.570 0.101 0.000 2.756 354 I HA -0.081 4.102 4.170 0.022 0.000 0.262 354 I C 2.184 178.380 176.117 0.133 0.000 1.225 354 I CA 0.932 62.295 61.300 0.106 0.000 1.472 354 I CB -0.152 37.896 38.000 0.079 0.000 1.094 354 I HN 0.021 nan 8.210 nan 0.000 0.454 355 K N 0.575 121.082 120.400 0.179 0.000 2.400 355 K HA 0.090 4.423 4.320 0.022 0.000 0.194 355 K C 0.351 177.069 176.600 0.198 0.000 1.033 355 K CA 0.330 56.728 56.287 0.185 0.000 1.021 355 K CB 0.033 32.665 32.500 0.220 0.000 0.808 355 K HN 0.339 nan 8.250 nan 0.000 0.505 356 Q N 0.362 120.293 119.800 0.218 0.000 2.259 356 Q HA 0.215 4.569 4.340 0.022 0.000 0.249 356 Q C -0.774 175.318 176.000 0.153 0.000 0.914 356 Q CA -0.176 55.755 55.803 0.213 0.000 0.904 356 Q CB 1.119 30.012 28.738 0.259 0.000 1.213 356 Q HN 0.149 nan 8.270 nan 0.000 0.428 357 N N 0.289 119.073 118.700 0.139 0.000 2.443 357 N HA 0.647 5.400 4.740 0.022 0.000 0.295 357 N C -0.186 175.341 175.510 0.028 0.000 1.076 357 N CA 0.024 53.137 53.050 0.105 0.000 0.919 357 N CB 1.567 40.136 38.487 0.138 0.000 1.176 357 N HN 0.765 nan 8.380 nan 0.000 0.487 358 G N 0.568 109.356 108.800 -0.020 0.000 2.428 358 G HA2 -0.220 3.754 3.960 0.022 0.000 0.202 358 G HA3 -0.220 3.754 3.960 0.022 0.000 0.202 358 G C 0.139 174.838 174.900 -0.335 0.000 1.247 358 G CA -0.529 44.419 45.100 -0.253 0.000 1.020 358 G HN 0.469 nan 8.290 nan 0.000 0.529 359 M N -0.060 119.092 119.600 -0.748 0.000 2.441 359 M HA 0.373 4.867 4.480 0.022 0.000 0.244 359 M C -0.064 175.874 176.300 -0.604 0.000 1.122 359 M CA 0.612 55.484 55.300 -0.713 0.000 1.041 359 M CB 0.219 32.234 32.600 -0.974 0.000 1.438 359 M HN 0.208 nan 8.290 nan 0.000 0.484 360 F N -0.435 119.447 119.950 -0.114 0.000 2.483 360 F HA 0.490 5.031 4.527 0.023 0.000 0.329 360 F C -0.459 175.383 175.800 0.070 0.000 1.064 360 F CA -1.655 56.324 58.000 -0.035 0.000 0.986 360 F CB 0.712 39.671 39.000 -0.068 0.000 1.218 360 F HN -0.184 nan 8.300 nan 0.000 0.484 361 F N 3.389 123.440 119.950 0.167 0.000 2.467 361 F HA 0.653 5.193 4.527 0.022 0.000 0.336 361 F C -1.798 174.109 175.800 0.179 0.000 1.123 361 F CA -1.962 56.075 58.000 0.062 0.000 0.964 361 F CB 0.996 39.902 39.000 -0.156 0.000 1.136 361 F HN 0.290 nan 8.300 nan 0.000 0.447 362 F N 4.418 124.006 119.950 -0.604 0.000 2.601 362 F HA 0.598 5.139 4.527 0.023 0.000 0.309 362 F C 0.393 175.967 175.800 -0.377 0.000 1.089 362 F CA -0.072 57.609 58.000 -0.532 0.000 0.940 362 F CB 2.401 41.226 39.000 -0.292 0.000 1.273 362 F HN 0.775 nan 8.300 nan 0.000 0.450 363 G N 2.325 110.430 108.800 -1.159 0.000 2.176 363 G HA2 -0.194 3.779 3.960 0.022 0.000 0.232 363 G HA3 -0.194 3.779 3.960 0.022 0.000 0.232 363 G C 0.769 175.573 174.900 -0.159 0.000 0.986 363 G CA 0.276 45.064 45.100 -0.521 0.000 0.643 363 G HN 1.519 nan 8.290 nan 0.000 0.522 364 G N -0.924 107.666 108.800 -0.350 0.000 2.673 364 G HA2 0.494 4.467 3.960 0.022 0.000 0.208 364 G HA3 0.494 4.467 3.960 0.022 0.000 0.208 364 G C 0.533 175.481 174.900 0.080 0.000 1.128 364 G CA 0.526 45.611 45.100 -0.025 0.000 0.805 364 G HN 0.395 nan 8.290 nan 0.000 0.526 365 L N 1.326 122.510 121.223 -0.064 0.000 2.334 365 L HA 0.538 4.891 4.340 0.022 0.000 0.270 365 L C 0.644 177.497 176.870 -0.029 0.000 1.018 365 L CA -0.542 54.311 54.840 0.022 0.000 0.811 365 L CB 1.127 43.213 42.059 0.045 0.000 1.271 365 L HN 0.161 nan 8.230 nan 0.000 0.443 366 T N -2.762 111.802 114.554 0.017 0.000 2.944 366 T HA 0.314 4.678 4.350 0.022 0.000 0.284 366 T C 1.002 175.706 174.700 0.008 0.000 1.010 366 T CA -0.659 61.444 62.100 0.005 0.000 1.025 366 T CB 1.744 70.627 68.868 0.026 0.000 1.079 366 T HN 0.654 nan 8.240 nan 0.000 0.516 367 K N 0.367 120.770 120.400 0.005 0.000 2.074 367 K HA -0.236 4.098 4.320 0.022 0.000 0.209 367 K C 1.721 178.329 176.600 0.013 0.000 1.048 367 K CA 2.070 58.361 56.287 0.008 0.000 0.926 367 K CB -0.231 32.273 32.500 0.008 0.000 0.713 367 K HN 0.677 nan 8.250 nan 0.000 0.444 368 E N 0.614 120.825 120.200 0.019 0.000 2.150 368 E HA -0.137 4.227 4.350 0.022 0.000 0.193 368 E C 2.098 178.719 176.600 0.035 0.000 0.985 368 E CA 1.217 57.630 56.400 0.023 0.000 0.814 368 E CB 0.042 29.757 29.700 0.024 0.000 0.752 368 E HN 0.414 nan 8.360 nan 0.000 0.466 369 Q N -0.056 119.771 119.800 0.044 0.000 2.119 369 Q HA -0.113 4.240 4.340 0.022 0.000 0.201 369 Q C 2.382 178.419 176.000 0.061 0.000 0.972 369 Q CA 1.691 57.532 55.803 0.065 0.000 0.847 369 Q CB -0.120 28.664 28.738 0.078 0.000 0.903 369 Q HN 0.410 nan 8.270 nan 0.000 0.433 370 V N -1.999 117.938 119.914 0.039 0.000 2.548 370 V HA -0.152 3.982 4.120 0.022 0.000 0.249 370 V C 2.013 178.108 176.094 0.001 0.000 1.055 370 V CA 0.994 63.309 62.300 0.025 0.000 1.065 370 V CB -0.522 31.311 31.823 0.016 0.000 0.681 370 V HN 0.253 nan 8.190 nan 0.000 0.462 371 L N 0.486 121.710 121.223 0.002 0.000 2.017 371 L HA -0.105 4.249 4.340 0.022 0.000 0.208 371 L C 2.914 179.775 176.870 -0.015 0.000 1.073 371 L CA 2.622 57.451 54.840 -0.017 0.000 0.745 371 L CB -1.045 41.011 42.059 -0.006 0.000 0.894 371 L HN 0.437 nan 8.230 nan 0.000 0.432 372 R N -0.326 120.190 120.500 0.026 0.000 2.115 372 R HA -0.144 4.210 4.340 0.022 0.000 0.230 372 R C 2.393 178.768 176.300 0.124 0.000 1.111 372 R CA 0.870 57.004 56.100 0.055 0.000 0.976 372 R CB -0.038 30.319 30.300 0.095 0.000 0.870 372 R HN 0.306 nan 8.270 nan 0.000 0.445 373 L N 0.647 121.953 121.223 0.138 0.000 2.046 373 L HA -0.201 4.152 4.340 0.022 0.000 0.208 373 L C 2.738 179.653 176.870 0.075 0.000 1.077 373 L CA 1.808 56.770 54.840 0.204 0.000 0.747 373 L CB -0.372 41.742 42.059 0.093 0.000 0.896 373 L HN 0.315 nan 8.230 nan 0.000 0.432 374 R N -0.091 120.331 120.500 -0.131 0.000 2.080 374 R HA -0.132 4.222 4.340 0.022 0.000 0.222 374 R C 2.047 178.205 176.300 -0.237 0.000 1.107 374 R CA 1.115 56.975 56.100 -0.400 0.000 0.980 374 R CB -0.633 29.207 30.300 -0.767 0.000 0.879 374 R HN 0.330 nan 8.270 nan 0.000 0.439 375 E N 1.335 121.449 120.200 -0.144 0.000 2.023 375 E HA -0.285 4.078 4.350 0.022 0.000 0.196 375 E C 1.734 178.249 176.600 -0.141 0.000 1.003 375 E CA 1.837 58.171 56.400 -0.109 0.000 0.809 375 E CB -0.046 29.607 29.700 -0.078 0.000 0.755 375 E HN 0.596 nan 8.360 nan 0.000 0.449 376 E N -1.743 118.330 120.200 -0.211 0.000 2.276 376 E HA -0.029 4.334 4.350 0.022 0.000 0.193 376 E C 1.299 177.510 176.600 -0.648 0.000 0.983 376 E CA 0.310 56.426 56.400 -0.473 0.000 0.861 376 E CB 0.182 29.472 29.700 -0.684 0.000 0.817 376 E HN 0.274 nan 8.360 nan 0.000 0.485 377 F N -1.237 118.695 119.950 -0.029 0.000 2.746 377 F HA 0.368 4.908 4.527 0.022 0.000 0.313 377 F C 1.380 177.180 175.800 0.000 0.000 1.095 377 F CA 0.355 58.350 58.000 -0.008 0.000 1.224 377 F CB 1.348 40.349 39.000 0.001 0.000 1.060 377 F HN 0.093 nan 8.300 nan 0.000 0.584 378 G N 1.169 110.026 108.800 0.094 0.000 2.143 378 G HA2 -0.254 3.720 3.960 0.022 0.000 0.248 378 G HA3 -0.254 3.720 3.960 0.022 0.000 0.248 378 G C -0.096 174.907 174.900 0.171 0.000 0.991 378 G CA 0.168 45.341 45.100 0.121 0.000 0.689 378 G HN 0.161 nan 8.290 nan 0.000 0.522 379 V N 0.883 120.846 119.914 0.081 0.000 2.406 379 V HA 0.522 4.655 4.120 0.022 0.000 0.272 379 V C -0.041 176.045 176.094 -0.013 0.000 1.043 379 V CA -0.644 61.721 62.300 0.109 0.000 0.915 379 V CB 0.732 32.608 31.823 0.088 0.000 0.988 379 V HN 0.235 nan 8.190 nan 0.000 0.466 380 Y N 3.473 123.805 120.300 0.055 0.000 2.331 380 Y HA 0.737 5.301 4.550 0.024 0.000 0.338 380 Y C 0.431 176.356 175.900 0.041 0.000 0.976 380 Y CA -0.210 57.916 58.100 0.044 0.000 1.137 380 Y CB 1.753 40.232 38.460 0.031 0.000 1.172 380 Y HN 0.754 nan 8.280 nan 0.000 0.478 381 A N 1.849 124.754 122.820 0.142 0.000 2.564 381 A HA 0.825 5.158 4.320 0.022 0.000 0.288 381 A C -1.419 176.211 177.584 0.078 0.000 1.164 381 A CA -0.835 51.264 52.037 0.103 0.000 0.712 381 A CB 0.750 19.797 19.000 0.078 0.000 1.303 381 A HN 0.389 nan 8.150 nan 0.000 0.418 382 V N 1.204 121.147 119.914 0.048 0.000 2.649 382 V HA 0.389 4.523 4.120 0.022 0.000 0.292 382 V C 1.757 177.862 176.094 0.019 0.000 1.055 382 V CA 0.490 62.804 62.300 0.023 0.000 1.023 382 V CB 0.932 32.743 31.823 -0.020 0.000 0.992 382 V HN 1.349 nan 8.190 nan 0.000 0.480 383 A N 3.517 126.346 122.820 0.014 0.000 2.093 383 A HA -0.160 4.173 4.320 0.022 0.000 0.222 383 A C 2.153 179.746 177.584 0.014 0.000 1.162 383 A CA 2.091 54.134 52.037 0.011 0.000 0.655 383 A CB -0.563 18.440 19.000 0.005 0.000 0.805 383 A HN 1.074 nan 8.150 nan 0.000 0.461 384 S N -1.959 113.760 115.700 0.031 0.000 2.607 384 S HA 0.362 4.845 4.470 0.022 0.000 0.224 384 S C 1.302 175.922 174.600 0.033 0.000 0.969 384 S CA 0.872 59.118 58.200 0.076 0.000 0.927 384 S CB -0.396 62.898 63.200 0.157 0.000 0.772 384 S HN 1.958 nan 8.310 nan 0.000 0.533 385 G N 1.270 110.064 108.800 -0.011 0.000 2.165 385 G HA2 -0.238 3.735 3.960 0.022 0.000 0.226 385 G HA3 -0.238 3.735 3.960 0.022 0.000 0.226 385 G C -0.138 174.697 174.900 -0.107 0.000 1.035 385 G CA -0.161 44.880 45.100 -0.099 0.000 0.744 385 G HN 0.651 nan 8.290 nan 0.000 0.501 386 R N -0.210 120.309 120.500 0.031 0.000 2.338 386 R HA 0.680 5.034 4.340 0.022 0.000 0.317 386 R C -0.771 175.560 176.300 0.052 0.000 0.968 386 R CA -0.766 55.368 56.100 0.056 0.000 0.849 386 R CB 0.485 30.768 30.300 -0.027 0.000 1.128 386 R HN 0.090 nan 8.270 nan 0.000 0.448 387 L N 3.431 124.733 121.223 0.132 0.000 2.346 387 L HA 0.315 4.668 4.340 0.022 0.000 0.276 387 L C -0.079 176.942 176.870 0.252 0.000 1.006 387 L CA -0.711 54.232 54.840 0.172 0.000 0.817 387 L CB 1.546 43.706 42.059 0.168 0.000 1.272 387 L HN 0.539 nan 8.230 nan 0.000 0.421 388 N N 1.771 120.605 118.700 0.223 0.000 2.415 388 N HA 0.078 4.832 4.740 0.022 0.000 0.250 388 N C 0.755 176.265 175.510 -0.000 0.000 1.127 388 N CA 0.079 53.244 53.050 0.192 0.000 0.945 388 N CB 0.971 39.553 38.487 0.158 0.000 1.196 388 N HN 0.426 nan 8.380 nan 0.000 0.499 389 V N 3.292 123.172 119.914 -0.057 0.000 2.490 389 V HA -0.197 3.936 4.120 0.022 0.000 0.250 389 V C 2.106 178.128 176.094 -0.121 0.000 1.061 389 V CA 2.024 64.236 62.300 -0.146 0.000 1.064 389 V CB -0.965 30.776 31.823 -0.137 0.000 0.670 389 V HN 0.782 nan 8.190 nan 0.000 0.461 390 A N 0.298 123.050 122.820 -0.114 0.000 2.216 390 A HA 0.074 4.408 4.320 0.022 0.000 0.214 390 A C 2.114 179.596 177.584 -0.170 0.000 1.160 390 A CA 1.296 53.270 52.037 -0.105 0.000 0.725 390 A CB -0.569 18.405 19.000 -0.043 0.000 0.784 390 A HN 0.552 nan 8.150 nan 0.000 0.472 391 G N -1.355 107.373 108.800 -0.120 0.000 3.088 391 G HA2 0.348 4.321 3.960 0.022 0.000 0.217 391 G HA3 0.348 4.321 3.960 0.022 0.000 0.217 391 G C 0.485 175.329 174.900 -0.094 0.000 1.159 391 G CA -0.367 44.669 45.100 -0.106 0.000 0.760 391 G HN 0.435 nan 8.290 nan 0.000 0.550 392 M N 2.275 121.813 119.600 -0.102 0.000 2.180 392 M HA 0.358 4.852 4.480 0.022 0.000 0.358 392 M C 0.151 176.413 176.300 -0.064 0.000 1.233 392 M CA -0.087 55.165 55.300 -0.080 0.000 1.114 392 M CB 1.519 34.056 32.600 -0.105 0.000 1.594 392 M HN 0.106 nan 8.290 nan 0.000 0.467 393 T N -0.352 114.178 114.554 -0.040 0.000 2.916 393 T HA 0.492 4.855 4.350 0.022 0.000 0.292 393 T C -2.446 172.250 174.700 -0.007 0.000 1.055 393 T CA -1.967 60.115 62.100 -0.029 0.000 1.009 393 T CB 1.763 70.612 68.868 -0.032 0.000 1.118 393 T HN 0.271 nan 8.240 nan 0.000 0.497 394 P HA -0.095 nan 4.420 nan 0.000 0.217 394 P C 0.965 178.270 177.300 0.008 0.000 1.148 394 P CA 1.066 64.171 63.100 0.008 0.000 0.828 394 P CB 0.059 31.764 31.700 0.008 0.000 0.783 395 D N -0.629 119.774 120.400 0.005 0.000 2.097 395 D HA -0.126 4.528 4.640 0.022 0.000 0.197 395 D C 1.393 177.700 176.300 0.011 0.000 0.984 395 D CA 1.360 55.365 54.000 0.007 0.000 0.826 395 D CB -0.615 40.189 40.800 0.005 0.000 0.973 395 D HN 0.353 nan 8.370 nan 0.000 0.460 396 N N 0.956 119.662 118.700 0.010 0.000 2.422 396 N HA -0.071 4.682 4.740 0.022 0.000 0.181 396 N C 1.775 177.298 175.510 0.022 0.000 1.080 396 N CA 0.050 53.110 53.050 0.016 0.000 0.893 396 N CB -0.550 37.946 38.487 0.014 0.000 0.973 396 N HN 0.050 nan 8.380 nan 0.000 0.456 397 L N 0.611 121.848 121.223 0.024 0.000 2.013 397 L HA -0.086 4.268 4.340 0.022 0.000 0.212 397 L C 2.324 179.218 176.870 0.040 0.000 1.073 397 L CA 1.852 56.719 54.840 0.046 0.000 0.753 397 L CB -1.051 41.037 42.059 0.048 0.000 0.890 397 L HN 0.301 nan 8.230 nan 0.000 0.432 398 A N 0.309 123.141 122.820 0.020 0.000 1.835 398 A HA -0.097 4.237 4.320 0.022 0.000 0.215 398 A C -0.052 177.533 177.584 0.001 0.000 1.199 398 A CA 1.889 53.930 52.037 0.006 0.000 0.615 398 A CB -2.196 16.806 19.000 0.004 0.000 0.838 398 A HN 0.480 nan 8.150 nan 0.000 0.444 399 P HA -0.124 nan 4.420 nan 0.000 0.222 399 P C 1.564 178.855 177.300 -0.015 0.000 1.147 399 P CA 1.066 64.171 63.100 0.008 0.000 0.790 399 P CB -0.123 31.597 31.700 0.033 0.000 0.780 400 L N 0.248 121.472 121.223 0.002 0.000 2.044 400 L HA -0.050 4.304 4.340 0.022 0.000 0.205 400 L C 2.398 179.259 176.870 -0.016 0.000 1.075 400 L CA 1.841 56.683 54.840 0.003 0.000 0.747 400 L CB -1.502 40.583 42.059 0.043 0.000 0.903 400 L HN -0.069 nan 8.230 nan 0.000 0.435 401 C N 0.122 119.427 119.300 0.010 0.000 2.422 401 C HA -0.112 4.361 4.460 0.022 0.000 0.279 401 C C 2.583 177.522 174.990 -0.085 0.000 1.305 401 C CA 0.885 59.890 59.018 -0.021 0.000 1.757 401 C CB -0.957 26.755 27.740 -0.047 0.000 1.962 401 C HN 0.599 nan 8.230 nan 0.000 0.499 402 E N 0.901 121.042 120.200 -0.099 0.000 2.072 402 E HA -0.153 4.210 4.350 0.022 0.000 0.191 402 E C 2.390 178.823 176.600 -0.279 0.000 0.985 402 E CA 1.293 57.617 56.400 -0.128 0.000 0.801 402 E CB -0.233 29.422 29.700 -0.075 0.000 0.750 402 E HN 0.680 nan 8.360 nan 0.000 0.452 403 A N 1.282 123.843 122.820 -0.431 0.000 1.877 403 A HA -0.181 4.152 4.320 0.022 0.000 0.216 403 A C 2.171 179.381 177.584 -0.624 0.000 1.186 403 A CA 1.122 52.559 52.037 -1.001 0.000 0.620 403 A CB -0.582 17.948 19.000 -0.784 0.000 0.822 403 A HN 0.131 nan 8.150 nan 0.000 0.443 404 I N -0.487 119.929 120.570 -0.257 0.000 2.179 404 I HA -0.210 3.974 4.170 0.022 0.000 0.242 404 I C 2.350 178.438 176.117 -0.048 0.000 1.088 404 I CA 1.136 62.393 61.300 -0.072 0.000 1.357 404 I CB -0.347 37.693 38.000 0.066 0.000 1.051 404 I HN 0.149 nan 8.210 nan 0.000 0.409 405 V N 1.189 121.056 119.914 -0.079 0.000 2.332 405 V HA -0.225 3.909 4.120 0.022 0.000 0.248 405 V C 1.625 177.694 176.094 -0.041 0.000 1.055 405 V CA 1.410 63.676 62.300 -0.058 0.000 1.038 405 V CB -1.105 30.674 31.823 -0.073 0.000 0.651 405 V HN 0.445 nan 8.190 nan 0.000 0.450 409 L N 0.000 121.261 121.223 0.064 0.000 2.949 409 L HA 0.000 4.353 4.340 0.022 0.000 0.249 409 L CA 0.000 54.880 54.840 0.068 0.000 0.813 409 L CB 0.000 42.086 42.059 0.044 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502