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 2b83_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLGIN KLGWIEKERP VAGSYDAIVR PLAVSPCTSD IHTVFEGALG DATA SEQUENCE DRKNMILGHE AVGEVVEVGS EVKDFKPGDR VIVPCTTPDW RSLEVQAGFP DATA SEQUENCE QHSNGMLAGW KFSNFKDGVF GEYFHVNDAD MNLAILPKDM PLENAVMITD DATA SEQUENCE MMTTGFHGAE LADIQMGSSV VVIGIGAVGL MGIAGAKLRG AGRIIGVGSR DATA SEQUENCE PICVEAAKFY GATDILNYKN GHIVDQVMKL TNGKGVDRVI MAGGGSETLS DATA SEQUENCE QAVSMVKPGG IISNINYHGS GDALLIPRVE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RAEMLRDMVV YNRVDLSKLV THVYHGFDHI EEALLLMKDK PKDLIKAVVI DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 1 M CB 0.000 32.730 32.600 0.216 0.000 1.302 2 K N 0.708 121.158 120.400 0.084 0.000 2.118 2 K HA 0.917 5.234 4.320 -0.005 0.000 0.254 2 K C -0.340 176.453 176.600 0.323 0.000 0.961 2 K CA -0.371 56.024 56.287 0.181 0.000 0.876 2 K CB 1.924 34.464 32.500 0.066 0.000 1.077 2 K HN 0.933 nan 8.250 nan 0.000 0.440 3 G N 0.943 110.019 108.800 0.460 0.000 2.766 3 G HA2 0.386 4.343 3.960 -0.005 0.000 0.297 3 G HA3 0.386 4.343 3.960 -0.005 0.000 0.297 3 G C -1.899 173.047 174.900 0.077 0.000 1.431 3 G CA -0.639 44.657 45.100 0.326 0.000 1.042 3 G HN 0.297 nan 8.290 nan 0.000 0.542 4 F N 2.695 122.325 119.950 -0.534 0.000 2.413 4 F HA 0.694 5.218 4.527 -0.005 0.000 0.359 4 F C 0.444 176.067 175.800 -0.295 0.000 1.122 4 F CA -0.452 57.015 58.000 -0.888 0.000 1.160 4 F CB 0.749 39.016 39.000 -1.221 0.000 1.146 4 F HN 0.679 nan 8.300 nan 0.000 0.514 5 A N 6.655 129.115 122.820 -0.601 0.000 2.435 5 A HA 0.632 4.949 4.320 -0.005 0.000 0.296 5 A C -0.856 176.451 177.584 -0.462 0.000 1.147 5 A CA -1.013 50.793 52.037 -0.384 0.000 0.775 5 A CB 1.379 20.268 19.000 -0.185 0.000 1.340 5 A HN 0.763 nan 8.150 nan 0.000 0.427 6 M N 2.291 121.720 119.600 -0.285 0.000 2.201 6 M HA 0.218 4.695 4.480 -0.005 0.000 0.345 6 M C -0.633 175.550 176.300 -0.196 0.000 1.352 6 M CA -0.537 54.608 55.300 -0.260 0.000 1.218 6 M CB -0.075 32.409 32.600 -0.192 0.000 1.512 6 M HN 0.656 nan 8.290 nan 0.000 0.447 7 L N 4.483 125.587 121.223 -0.198 0.000 2.083 7 L HA 0.211 4.548 4.340 -0.005 0.000 0.209 7 L C 1.261 178.071 176.870 -0.100 0.000 1.083 7 L CA 1.381 56.144 54.840 -0.128 0.000 0.752 7 L CB -0.889 41.105 42.059 -0.109 0.000 0.899 7 L HN 0.872 nan 8.230 nan 0.000 0.433 8 G N -2.621 106.109 108.800 -0.116 0.000 2.430 8 G HA2 0.312 4.269 3.960 -0.005 0.000 0.300 8 G HA3 0.312 4.269 3.960 -0.005 0.000 0.300 8 G C -1.192 173.640 174.900 -0.114 0.000 1.330 8 G CA -0.869 44.176 45.100 -0.091 0.000 0.813 8 G HN -0.211 nan 8.290 nan 0.000 0.487 9 I N 1.718 122.240 120.570 -0.081 0.000 2.821 9 I HA -0.036 4.131 4.170 -0.005 0.000 0.294 9 I C 1.425 177.494 176.117 -0.081 0.000 1.210 9 I CA 1.129 62.380 61.300 -0.081 0.000 1.430 9 I CB -0.166 37.818 38.000 -0.027 0.000 1.356 9 I HN 0.966 nan 8.210 nan 0.000 0.563 10 N N 4.157 122.766 118.700 -0.153 0.000 2.747 10 N HA -0.205 4.532 4.740 -0.005 0.000 0.249 10 N C -0.702 174.787 175.510 -0.035 0.000 1.107 10 N CA 0.711 53.742 53.050 -0.032 0.000 0.707 10 N CB -0.303 38.276 38.487 0.153 0.000 1.054 10 N HN 0.633 nan 8.380 nan 0.000 0.555 11 K N 0.841 121.138 120.400 -0.172 0.000 2.565 11 K HA 0.443 4.760 4.320 -0.005 0.000 0.249 11 K C -0.924 175.557 176.600 -0.199 0.000 0.958 11 K CA -0.516 55.705 56.287 -0.110 0.000 0.806 11 K CB 1.701 34.157 32.500 -0.073 0.000 1.194 11 K HN 0.042 nan 8.250 nan 0.000 0.434 12 L N 1.072 122.193 121.223 -0.169 0.000 2.319 12 L HA 0.876 5.213 4.340 -0.005 0.000 0.267 12 L C 0.160 176.845 176.870 -0.309 0.000 1.011 12 L CA -0.925 53.710 54.840 -0.342 0.000 0.818 12 L CB 2.273 44.165 42.059 -0.279 0.000 1.316 12 L HN 0.838 nan 8.230 nan 0.000 0.432 13 G N -0.018 108.424 108.800 -0.595 0.000 2.404 13 G HA2 0.273 4.230 3.960 -0.005 0.000 0.298 13 G HA3 0.273 4.230 3.960 -0.005 0.000 0.298 13 G C -2.401 172.342 174.900 -0.262 0.000 1.577 13 G CA -0.864 44.089 45.100 -0.245 0.000 0.847 13 G HN 0.395 nan 8.290 nan 0.000 0.598 14 W N 0.827 122.172 121.300 0.074 0.000 2.218 14 W HA 0.615 5.272 4.660 -0.005 0.000 0.326 14 W C 1.063 177.605 176.519 0.038 0.000 1.276 14 W CA 0.008 57.429 57.345 0.126 0.000 1.210 14 W CB 0.929 30.493 29.460 0.174 0.000 1.143 14 W HN 0.562 nan 8.180 nan 0.000 0.563 15 I N -0.596 120.138 120.570 0.274 0.000 3.074 15 I HA 0.625 4.792 4.170 -0.005 0.000 0.310 15 I C -1.001 175.216 176.117 0.168 0.000 1.153 15 I CA -1.518 59.877 61.300 0.159 0.000 0.993 15 I CB 2.268 40.307 38.000 0.066 0.000 1.237 15 I HN 0.176 nan 8.210 nan 0.000 0.443 16 E N 2.913 123.179 120.200 0.110 0.000 2.156 16 E HA 0.540 4.887 4.350 -0.005 0.000 0.279 16 E C -1.399 175.248 176.600 0.079 0.000 0.965 16 E CA -0.343 56.113 56.400 0.093 0.000 0.789 16 E CB 1.372 31.112 29.700 0.065 0.000 1.098 16 E HN 0.592 nan 8.360 nan 0.000 0.397 17 K N 2.566 123.019 120.400 0.089 0.000 2.480 17 K HA 0.282 4.599 4.320 -0.005 0.000 0.258 17 K C -0.962 175.686 176.600 0.080 0.000 0.990 17 K CA -1.030 55.304 56.287 0.079 0.000 0.857 17 K CB 1.913 34.467 32.500 0.090 0.000 1.384 17 K HN 0.521 nan 8.250 nan 0.000 0.446 18 E N 1.826 122.066 120.200 0.067 0.000 2.338 18 E HA 0.032 4.379 4.350 -0.005 0.000 0.272 18 E C -0.528 176.120 176.600 0.079 0.000 1.029 18 E CA -0.357 56.079 56.400 0.061 0.000 0.872 18 E CB 0.868 30.593 29.700 0.042 0.000 1.015 18 E HN 0.289 nan 8.360 nan 0.000 0.417 19 R N 5.950 126.495 120.500 0.076 0.000 2.458 19 R HA 0.084 4.421 4.340 -0.005 0.000 0.303 19 R C -1.926 174.413 176.300 0.065 0.000 1.013 19 R CA -1.105 55.044 56.100 0.082 0.000 1.026 19 R CB 0.297 30.603 30.300 0.010 0.000 0.948 19 R HN 0.378 nan 8.270 nan 0.000 0.417 20 P HA -0.004 nan 4.420 nan 0.000 0.269 20 P C -0.862 176.501 177.300 0.105 0.000 1.209 20 P CA -0.183 62.987 63.100 0.117 0.000 0.776 20 P CB 0.991 32.805 31.700 0.191 0.000 0.876 21 V N 1.653 121.633 119.914 0.111 0.000 2.667 21 V HA 0.536 4.653 4.120 -0.005 0.000 0.308 21 V C 0.515 176.713 176.094 0.173 0.000 1.048 21 V CA -0.996 61.360 62.300 0.093 0.000 0.928 21 V CB 1.595 33.448 31.823 0.051 0.000 1.004 21 V HN 0.775 nan 8.190 nan 0.000 0.444 22 A N 2.776 125.665 122.820 0.116 0.000 2.366 22 A HA 0.697 5.014 4.320 -0.005 0.000 0.272 22 A C 0.709 178.360 177.584 0.112 0.000 1.135 22 A CA 0.327 52.432 52.037 0.113 0.000 0.804 22 A CB 0.288 19.298 19.000 0.017 0.000 1.064 22 A HN 1.121 nan 8.150 nan 0.000 0.499 23 G N 0.593 109.496 108.800 0.170 0.000 2.621 23 G HA2 0.370 4.327 3.960 -0.005 0.000 0.271 23 G HA3 0.370 4.327 3.960 -0.005 0.000 0.271 23 G C 1.056 176.015 174.900 0.099 0.000 1.236 23 G CA 0.294 45.482 45.100 0.147 0.000 0.958 23 G HN 0.714 nan 8.290 nan 0.000 0.512 24 S N -0.998 114.752 115.700 0.083 0.000 2.407 24 S HA -0.155 4.312 4.470 -0.005 0.000 0.235 24 S C 1.385 175.841 174.600 -0.240 0.000 1.036 24 S CA 1.639 59.790 58.200 -0.081 0.000 1.013 24 S CB -0.331 62.800 63.200 -0.115 0.000 0.820 24 S HN 0.545 nan 8.310 nan 0.000 0.476 25 Y N 0.902 121.238 120.300 0.059 0.000 2.584 25 Y HA 0.329 4.876 4.550 -0.005 0.000 0.254 25 Y C 0.263 176.194 175.900 0.051 0.000 1.177 25 Y CA -0.906 57.231 58.100 0.062 0.000 1.216 25 Y CB 0.246 38.751 38.460 0.075 0.000 1.172 25 Y HN 0.114 nan 8.280 nan 0.000 0.529 26 D N 0.327 120.802 120.400 0.126 0.000 2.487 26 D HA 0.694 5.331 4.640 -0.005 0.000 0.262 26 D C -0.354 175.915 176.300 -0.052 0.000 1.130 26 D CA -0.456 53.544 54.000 -0.001 0.000 1.038 26 D CB 1.675 42.418 40.800 -0.095 0.000 1.142 26 D HN 0.038 nan 8.370 nan 0.000 0.575 27 A N 0.189 122.919 122.820 -0.150 0.000 2.520 27 A HA 0.549 4.866 4.320 -0.005 0.000 0.298 27 A C -1.395 176.100 177.584 -0.148 0.000 1.051 27 A CA -0.654 51.320 52.037 -0.105 0.000 0.690 27 A CB 1.243 20.201 19.000 -0.070 0.000 1.281 27 A HN 0.345 nan 8.150 nan 0.000 0.402 28 I N 2.295 122.804 120.570 -0.101 0.000 2.354 28 I HA 0.500 4.667 4.170 -0.005 0.000 0.292 28 I C -0.371 175.657 176.117 -0.148 0.000 0.989 28 I CA -0.559 60.684 61.300 -0.095 0.000 1.188 28 I CB 0.993 38.950 38.000 -0.072 0.000 1.342 28 I HN 0.318 nan 8.210 nan 0.000 0.457 29 V N 6.920 126.632 119.914 -0.337 0.000 2.680 29 V HA 0.550 4.667 4.120 -0.005 0.000 0.309 29 V C 0.058 175.840 176.094 -0.519 0.000 1.052 29 V CA -0.983 61.033 62.300 -0.473 0.000 0.908 29 V CB 2.441 33.837 31.823 -0.711 0.000 1.001 29 V HN 0.811 nan 8.190 nan 0.000 0.431 30 R N 4.214 124.600 120.500 -0.190 0.000 2.393 30 R HA 0.587 4.924 4.340 -0.005 0.000 0.310 30 R C -2.861 173.409 176.300 -0.050 0.000 0.968 30 R CA -1.828 54.213 56.100 -0.098 0.000 0.867 30 R CB 1.766 32.063 30.300 -0.005 0.000 1.124 30 R HN 0.431 nan 8.270 nan 0.000 0.450 31 P HA -0.003 nan 4.420 nan 0.000 0.268 31 P C -0.118 177.208 177.300 0.043 0.000 1.204 31 P CA -0.137 63.072 63.100 0.181 0.000 0.768 31 P CB 1.134 32.995 31.700 0.268 0.000 0.842 32 L N 1.689 122.928 121.223 0.027 0.000 2.537 32 L HA 0.379 4.716 4.340 -0.005 0.000 0.224 32 L C 1.025 177.859 176.870 -0.061 0.000 1.065 32 L CA 0.451 55.281 54.840 -0.017 0.000 0.860 32 L CB 0.168 42.228 42.059 0.002 0.000 1.086 32 L HN 0.448 nan 8.230 nan 0.000 0.482 33 A N 0.143 122.937 122.820 -0.044 0.000 2.555 33 A HA 0.605 4.922 4.320 -0.005 0.000 0.297 33 A C -1.053 176.507 177.584 -0.039 0.000 1.060 33 A CA -0.449 51.542 52.037 -0.076 0.000 0.710 33 A CB 1.396 20.351 19.000 -0.076 0.000 1.282 33 A HN -0.101 nan 8.150 nan 0.000 0.399 34 V N -1.053 118.838 119.914 -0.039 0.000 3.141 34 V HA 1.015 5.132 4.120 -0.005 0.000 0.312 34 V C -0.287 175.831 176.094 0.040 0.000 1.157 34 V CA -0.352 61.966 62.300 0.031 0.000 1.041 34 V CB 1.661 33.594 31.823 0.184 0.000 1.071 34 V HN 1.810 nan 8.190 nan 0.000 0.441 35 S N 2.186 117.939 115.700 0.088 0.000 2.572 35 S HA 0.721 5.188 4.470 -0.005 0.000 0.274 35 S C -3.105 171.573 174.600 0.130 0.000 1.150 35 S CA -0.998 57.238 58.200 0.060 0.000 0.944 35 S CB 2.322 65.512 63.200 -0.017 0.000 1.071 35 S HN 0.987 nan 8.310 nan 0.000 0.479 36 P HA 0.374 nan 4.420 nan 0.000 0.277 36 P C -0.607 176.722 177.300 0.049 0.000 1.240 36 P CA -0.399 62.841 63.100 0.234 0.000 0.798 36 P CB 0.857 32.651 31.700 0.155 0.000 0.979 37 C N 1.707 121.021 119.300 0.023 0.000 2.779 37 C HA 0.432 4.889 4.460 -0.005 0.000 0.314 37 C C 2.309 177.316 174.990 0.028 0.000 1.231 37 C CA 0.306 59.325 59.018 0.003 0.000 1.652 37 C CB 0.828 28.554 27.740 -0.023 0.000 2.198 37 C HN 0.812 nan 8.230 nan 0.000 0.483 38 T N 0.668 115.212 114.554 -0.016 0.000 2.881 38 T HA -0.111 4.236 4.350 -0.005 0.000 0.270 38 T C 1.540 176.132 174.700 -0.180 0.000 1.068 38 T CA 2.117 64.132 62.100 -0.143 0.000 1.131 38 T CB -0.383 68.392 68.868 -0.156 0.000 0.871 38 T HN 0.652 nan 8.240 nan 0.000 0.479 39 S N 1.595 117.338 115.700 0.070 0.000 2.382 39 S HA -0.121 4.346 4.470 -0.005 0.000 0.228 39 S C 1.840 176.588 174.600 0.246 0.000 1.027 39 S CA 1.238 59.575 58.200 0.228 0.000 0.991 39 S CB -0.515 62.908 63.200 0.372 0.000 0.823 39 S HN 0.581 nan 8.310 nan 0.000 0.469 40 D N 1.276 121.816 120.400 0.233 0.000 2.117 40 D HA -0.073 4.564 4.640 -0.005 0.000 0.197 40 D C 1.882 178.256 176.300 0.123 0.000 0.987 40 D CA 0.902 55.023 54.000 0.202 0.000 0.829 40 D CB -0.149 40.770 40.800 0.200 0.000 0.961 40 D HN 0.292 nan 8.370 nan 0.000 0.460 41 I N 1.115 121.732 120.570 0.078 0.000 2.252 41 I HA -0.200 3.967 4.170 -0.005 0.000 0.245 41 I C 2.311 178.485 176.117 0.094 0.000 1.102 41 I CA 1.204 62.590 61.300 0.144 0.000 1.385 41 I CB -1.339 36.663 38.000 0.002 0.000 1.064 41 I HN 0.112 nan 8.210 nan 0.000 0.414 42 H N 0.910 119.977 119.070 -0.005 0.000 2.293 42 H HA -0.097 4.456 4.556 -0.005 0.000 0.300 42 H C 2.320 177.640 175.328 -0.014 0.000 1.082 42 H CA 2.063 58.043 56.048 -0.113 0.000 1.308 42 H CB -0.786 28.657 29.762 -0.532 0.000 1.375 42 H HN 0.256 nan 8.280 nan 0.000 0.495 43 T N 1.056 115.717 114.554 0.178 0.000 2.684 43 T HA -0.108 4.239 4.350 -0.005 0.000 0.267 43 T C 2.421 177.136 174.700 0.025 0.000 1.036 43 T CA 1.522 63.719 62.100 0.161 0.000 1.148 43 T CB -0.462 68.534 68.868 0.213 0.000 0.863 43 T HN 0.043 nan 8.240 nan 0.000 0.436 44 V N 0.562 120.428 119.914 -0.080 0.000 2.231 44 V HA -0.039 4.078 4.120 -0.005 0.000 0.240 44 V C 2.056 177.937 176.094 -0.355 0.000 1.039 44 V CA 1.621 63.720 62.300 -0.334 0.000 0.998 44 V CB -0.718 30.684 31.823 -0.700 0.000 0.639 44 V HN 0.391 nan 8.190 nan 0.000 0.451 45 F N 0.286 120.248 119.950 0.021 0.000 2.502 45 F HA 0.021 4.545 4.527 -0.005 0.000 0.298 45 F C 2.250 178.067 175.800 0.029 0.000 1.111 45 F CA 0.975 58.985 58.000 0.017 0.000 1.445 45 F CB -0.277 38.725 39.000 0.003 0.000 1.081 45 F HN 0.253 nan 8.300 nan 0.000 0.558 46 E N -1.039 119.265 120.200 0.174 0.000 2.465 46 E HA 0.200 4.547 4.350 -0.005 0.000 0.209 46 E C 1.483 178.140 176.600 0.094 0.000 0.951 46 E CA 0.379 56.861 56.400 0.136 0.000 0.997 46 E CB 0.427 30.220 29.700 0.155 0.000 1.025 46 E HN 0.228 nan 8.360 nan 0.000 0.500 47 G N 1.970 110.816 108.800 0.076 0.000 2.323 47 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.292 47 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.292 47 G C 0.895 175.854 174.900 0.098 0.000 1.040 47 G CA 0.405 45.543 45.100 0.064 0.000 0.942 47 G HN 0.385 nan 8.290 nan 0.000 0.506 48 A N -1.125 121.784 122.820 0.149 0.000 2.178 48 A HA 0.348 4.665 4.320 -0.005 0.000 0.218 48 A C 1.837 179.556 177.584 0.225 0.000 1.157 48 A CA 1.497 53.655 52.037 0.202 0.000 0.689 48 A CB -0.001 19.157 19.000 0.264 0.000 0.787 48 A HN 0.988 nan 8.150 nan 0.000 0.465 49 L N -1.380 119.952 121.223 0.182 0.000 3.366 49 L HA 0.441 4.778 4.340 -0.005 0.000 0.304 49 L C 0.720 177.625 176.870 0.058 0.000 1.292 49 L CA 0.080 54.993 54.840 0.122 0.000 1.012 49 L CB 0.127 42.264 42.059 0.131 0.000 1.414 49 L HN 0.508 nan 8.230 nan 0.000 0.603 50 G N 0.507 109.337 108.800 0.051 0.000 2.661 50 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.685 50 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.685 50 G C -1.051 173.856 174.900 0.011 0.000 1.298 50 G CA -0.688 44.426 45.100 0.022 0.000 0.855 50 G HN 0.180 nan 8.290 nan 0.000 0.560 51 D N -0.018 120.381 120.400 -0.002 0.000 2.344 51 D HA 0.667 5.304 4.640 -0.005 0.000 0.244 51 D C 0.611 176.898 176.300 -0.023 0.000 1.134 51 D CA -0.001 53.991 54.000 -0.014 0.000 0.930 51 D CB 0.500 41.291 40.800 -0.015 0.000 1.175 51 D HN 0.530 nan 8.370 nan 0.000 0.437 52 R N 1.891 122.370 120.500 -0.036 0.000 2.707 52 R HA 0.442 4.779 4.340 -0.005 0.000 0.272 52 R C -0.936 175.334 176.300 -0.050 0.000 1.011 52 R CA -0.861 55.214 56.100 -0.042 0.000 0.893 52 R CB 1.743 32.013 30.300 -0.050 0.000 1.233 52 R HN 0.381 nan 8.270 nan 0.000 0.464 53 K N 2.170 122.543 120.400 -0.045 0.000 2.545 53 K HA 0.312 4.629 4.320 -0.005 0.000 0.252 53 K C -0.451 176.122 176.600 -0.045 0.000 0.948 53 K CA -0.620 55.640 56.287 -0.046 0.000 0.827 53 K CB 1.326 33.806 32.500 -0.033 0.000 1.128 53 K HN 0.567 nan 8.250 nan 0.000 0.429 54 N N 1.255 119.919 118.700 -0.059 0.000 2.740 54 N HA -0.217 4.520 4.740 -0.005 0.000 0.248 54 N C -0.399 175.082 175.510 -0.048 0.000 1.062 54 N CA 0.684 53.701 53.050 -0.054 0.000 0.704 54 N CB -0.904 37.567 38.487 -0.027 0.000 0.968 54 N HN 0.648 nan 8.380 nan 0.000 0.547 55 M N 0.935 120.495 119.600 -0.066 0.000 2.113 55 M HA 0.339 4.816 4.480 -0.005 0.000 0.352 55 M C 0.068 176.328 176.300 -0.066 0.000 1.170 55 M CA -0.521 54.746 55.300 -0.054 0.000 1.053 55 M CB 0.697 33.262 32.600 -0.060 0.000 1.601 55 M HN 0.060 nan 8.290 nan 0.000 0.459 56 I N 5.679 126.231 120.570 -0.029 0.000 2.618 56 I HA 0.024 4.191 4.170 -0.005 0.000 0.284 56 I C -0.059 176.034 176.117 -0.040 0.000 1.146 56 I CA -0.090 61.201 61.300 -0.014 0.000 1.425 56 I CB 0.464 38.498 38.000 0.056 0.000 1.383 56 I HN 0.710 nan 8.210 nan 0.000 0.562 57 L N 4.894 126.104 121.223 -0.021 0.000 2.488 57 L HA 0.704 5.041 4.340 -0.005 0.000 0.249 57 L C 0.606 177.088 176.870 -0.648 0.000 1.151 57 L CA -0.423 54.354 54.840 -0.106 0.000 0.806 57 L CB 0.640 42.767 42.059 0.112 0.000 1.261 57 L HN 0.840 nan 8.230 nan 0.000 0.484 58 G N 0.202 108.468 108.800 -0.891 0.000 2.895 58 G HA2 -0.107 3.850 3.960 -0.005 0.000 0.686 58 G HA3 -0.107 3.850 3.960 -0.005 0.000 0.686 58 G C -0.453 174.041 174.900 -0.677 0.000 1.108 58 G CA -0.085 44.111 45.100 -1.507 0.000 0.761 58 G HN 1.098 nan 8.290 nan 0.000 0.611 59 H N 0.018 118.823 119.070 -0.442 0.000 3.233 59 H HA 0.365 4.918 4.556 -0.005 0.000 0.252 59 H C -0.190 175.008 175.328 -0.217 0.000 1.175 59 H CA 0.154 56.062 56.048 -0.235 0.000 1.018 59 H CB 0.669 30.561 29.762 0.218 0.000 2.006 59 H HN 0.548 nan 8.280 nan 0.000 0.714 60 E N 1.548 121.489 120.200 -0.431 0.000 2.235 60 E HA 0.703 5.050 4.350 -0.005 0.000 0.252 60 E C -1.077 175.396 176.600 -0.212 0.000 0.886 60 E CA -0.646 55.602 56.400 -0.253 0.000 0.767 60 E CB 2.138 31.696 29.700 -0.236 0.000 1.205 60 E HN 0.515 nan 8.360 nan 0.000 0.421 61 A N 2.078 124.792 122.820 -0.176 0.000 2.612 61 A HA 0.706 5.023 4.320 -0.005 0.000 0.293 61 A C -1.464 176.119 177.584 -0.002 0.000 1.075 61 A CA -0.557 51.419 52.037 -0.101 0.000 0.680 61 A CB 1.685 20.578 19.000 -0.179 0.000 1.279 61 A HN 0.295 nan 8.150 nan 0.000 0.411 62 V N 0.358 120.296 119.914 0.041 0.000 2.656 62 V HA 0.877 4.994 4.120 -0.005 0.000 0.307 62 V C 0.557 176.705 176.094 0.089 0.000 1.051 62 V CA 0.519 62.853 62.300 0.056 0.000 0.893 62 V CB 1.836 33.670 31.823 0.018 0.000 0.999 62 V HN 1.776 nan 8.190 nan 0.000 0.426 63 G N 2.824 111.678 108.800 0.090 0.000 2.682 63 G HA2 0.605 4.562 3.960 -0.005 0.000 0.303 63 G HA3 0.605 4.562 3.960 -0.005 0.000 0.303 63 G C -1.708 173.204 174.900 0.020 0.000 1.341 63 G CA -0.436 44.700 45.100 0.061 0.000 0.784 63 G HN 0.633 nan 8.290 nan 0.000 0.497 64 E N -0.112 120.087 120.200 -0.001 0.000 2.171 64 E HA 0.516 4.863 4.350 -0.005 0.000 0.271 64 E C -0.581 176.009 176.600 -0.016 0.000 0.916 64 E CA -0.606 55.798 56.400 0.008 0.000 0.774 64 E CB 1.957 31.674 29.700 0.028 0.000 1.128 64 E HN 0.220 nan 8.360 nan 0.000 0.403 65 V N 5.253 125.164 119.914 -0.005 0.000 2.521 65 V HA -0.006 4.111 4.120 -0.005 0.000 0.286 65 V C 1.161 177.260 176.094 0.007 0.000 1.034 65 V CA 0.265 62.556 62.300 -0.016 0.000 1.045 65 V CB 0.949 32.785 31.823 0.021 0.000 0.974 65 V HN 0.718 nan 8.190 nan 0.000 0.480 66 V N 1.189 121.101 119.914 -0.004 0.000 3.604 66 V HA 0.492 4.609 4.120 -0.005 0.000 0.277 66 V C 0.315 176.394 176.094 -0.024 0.000 1.399 66 V CA 0.454 62.758 62.300 0.007 0.000 1.034 66 V CB 0.128 31.976 31.823 0.042 0.000 0.824 66 V HN 0.897 nan 8.190 nan 0.000 0.439 67 E N 0.683 120.864 120.200 -0.033 0.000 2.422 67 E HA 0.543 4.890 4.350 -0.005 0.000 0.289 67 E C -1.781 174.804 176.600 -0.024 0.000 0.985 67 E CA -0.398 55.982 56.400 -0.035 0.000 0.812 67 E CB 2.803 32.466 29.700 -0.062 0.000 1.226 67 E HN 0.424 nan 8.360 nan 0.000 0.419 68 V N 0.375 120.282 119.914 -0.011 0.000 2.962 68 V HA 0.919 5.036 4.120 -0.005 0.000 0.313 68 V C 0.425 176.510 176.094 -0.015 0.000 1.099 68 V CA -0.188 62.111 62.300 -0.002 0.000 0.971 68 V CB 1.454 33.295 31.823 0.030 0.000 1.028 68 V HN 0.723 nan 8.190 nan 0.000 0.430 69 G N 1.195 109.983 108.800 -0.021 0.000 2.634 69 G HA2 0.388 4.345 3.960 -0.005 0.000 0.255 69 G HA3 0.388 4.345 3.960 -0.005 0.000 0.255 69 G C 1.039 175.890 174.900 -0.082 0.000 1.205 69 G CA 0.152 45.224 45.100 -0.047 0.000 0.884 69 G HN 1.650 nan 8.290 nan 0.000 0.549 70 S N -0.565 115.075 115.700 -0.100 0.000 2.442 70 S HA -0.081 4.386 4.470 -0.005 0.000 0.236 70 S C 1.305 175.810 174.600 -0.159 0.000 1.007 70 S CA 1.373 59.510 58.200 -0.105 0.000 0.965 70 S CB 0.028 63.177 63.200 -0.085 0.000 0.773 70 S HN 0.549 nan 8.310 nan 0.000 0.504 71 E N 1.009 121.031 120.200 -0.296 0.000 2.474 71 E HA 0.272 4.619 4.350 -0.005 0.000 0.195 71 E C -0.131 176.324 176.600 -0.242 0.000 1.039 71 E CA -0.085 56.077 56.400 -0.397 0.000 0.881 71 E CB 0.252 29.361 29.700 -0.985 0.000 0.970 71 E HN 0.367 nan 8.360 nan 0.000 0.486 72 V N 2.150 121.986 119.914 -0.130 0.000 2.521 72 V HA 0.023 4.140 4.120 -0.005 0.000 0.286 72 V C 1.254 177.350 176.094 0.004 0.000 1.034 72 V CA 0.528 62.830 62.300 0.003 0.000 1.045 72 V CB 1.068 32.924 31.823 0.056 0.000 0.974 72 V HN 0.069 nan 8.190 nan 0.000 0.480 73 K N 1.724 122.133 120.400 0.015 0.000 2.399 73 K HA 0.155 4.472 4.320 -0.005 0.000 0.196 73 K C 0.386 176.929 176.600 -0.095 0.000 1.103 73 K CA 0.076 56.345 56.287 -0.030 0.000 0.986 73 K CB 0.530 33.015 32.500 -0.024 0.000 0.952 73 K HN 0.574 nan 8.250 nan 0.000 0.541 74 D N -0.251 120.045 120.400 -0.173 0.000 2.398 74 D HA 0.124 4.761 4.640 -0.005 0.000 0.210 74 D C -0.468 175.357 176.300 -0.793 0.000 1.094 74 D CA 0.363 54.077 54.000 -0.476 0.000 0.839 74 D CB 0.449 40.867 40.800 -0.637 0.000 0.963 74 D HN -0.039 nan 8.370 nan 0.000 0.506 75 F N 1.003 120.955 119.950 0.004 0.000 2.565 75 F HA 0.383 4.906 4.527 -0.005 0.000 0.313 75 F C 0.310 176.108 175.800 -0.003 0.000 1.091 75 F CA -1.123 56.880 58.000 0.005 0.000 0.915 75 F CB 1.983 40.991 39.000 0.013 0.000 1.208 75 F HN -0.361 nan 8.300 nan 0.000 0.453 76 K N 0.658 121.159 120.400 0.169 0.000 2.466 76 K HA 0.722 5.039 4.320 -0.005 0.000 0.260 76 K C -3.328 173.320 176.600 0.079 0.000 1.011 76 K CA -2.447 53.893 56.287 0.088 0.000 0.871 76 K CB 1.805 34.330 32.500 0.041 0.000 1.404 76 K HN 0.096 nan 8.250 nan 0.000 0.450 77 P HA 0.008 nan 4.420 nan 0.000 0.264 77 P C 0.457 177.781 177.300 0.040 0.000 1.193 77 P CA 1.487 64.608 63.100 0.035 0.000 0.763 77 P CB 0.602 32.313 31.700 0.020 0.000 0.810 78 G N 2.159 110.984 108.800 0.042 0.000 2.254 78 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.225 78 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.225 78 G C -0.027 174.904 174.900 0.052 0.000 1.003 78 G CA -0.398 44.727 45.100 0.042 0.000 0.622 78 G HN 0.491 nan 8.290 nan 0.000 0.507 79 D N 1.558 122.002 120.400 0.073 0.000 2.414 79 D HA 0.402 5.039 4.640 -0.005 0.000 0.242 79 D C 0.864 177.211 176.300 0.078 0.000 1.129 79 D CA 0.204 54.263 54.000 0.098 0.000 0.885 79 D CB 0.491 41.401 40.800 0.183 0.000 1.198 79 D HN 0.324 nan 8.370 nan 0.000 0.437 80 R N 1.176 121.720 120.500 0.074 0.000 2.265 80 R HA 0.470 4.807 4.340 -0.005 0.000 0.319 80 R C -0.272 176.066 176.300 0.062 0.000 1.006 80 R CA -0.766 55.366 56.100 0.053 0.000 0.880 80 R CB 1.153 31.478 30.300 0.043 0.000 1.077 80 R HN 0.262 nan 8.270 nan 0.000 0.454 81 V N -0.061 119.876 119.914 0.038 0.000 3.040 81 V HA 0.618 4.735 4.120 -0.005 0.000 0.312 81 V C 0.026 176.137 176.094 0.028 0.000 1.115 81 V CA -1.200 61.113 62.300 0.021 0.000 0.998 81 V CB 2.231 34.012 31.823 -0.072 0.000 1.042 81 V HN 0.593 nan 8.190 nan 0.000 0.433 82 I N 2.438 123.023 120.570 0.025 0.000 2.315 82 I HA 0.433 4.600 4.170 -0.005 0.000 0.291 82 I C -0.563 175.578 176.117 0.039 0.000 1.006 82 I CA -0.712 60.606 61.300 0.030 0.000 1.265 82 I CB 1.794 39.809 38.000 0.025 0.000 1.387 82 I HN 0.456 nan 8.210 nan 0.000 0.475 83 V N 8.956 128.911 119.914 0.068 0.000 2.318 83 V HA 0.266 4.383 4.120 -0.005 0.000 0.271 83 V C -1.936 174.226 176.094 0.113 0.000 1.030 83 V CA -1.754 60.616 62.300 0.118 0.000 0.844 83 V CB 0.824 32.764 31.823 0.194 0.000 1.015 83 V HN 0.586 nan 8.190 nan 0.000 0.460 84 P HA 0.044 nan 4.420 nan 0.000 0.268 84 P C 1.166 178.570 177.300 0.173 0.000 1.205 84 P CA -0.125 63.039 63.100 0.106 0.000 0.771 84 P CB 0.982 32.741 31.700 0.099 0.000 0.858 85 C N 0.866 120.252 119.300 0.143 0.000 2.419 85 C HA 0.006 4.463 4.460 -0.005 0.000 0.281 85 C C 1.023 176.151 174.990 0.230 0.000 1.336 85 C CA 0.541 59.704 59.018 0.243 0.000 1.770 85 C CB -1.818 26.024 27.740 0.171 0.000 1.929 85 C HN 0.511 nan 8.230 nan 0.000 0.509 86 T N 2.331 116.945 114.554 0.099 0.000 2.743 86 T HA 0.490 4.837 4.350 -0.005 0.000 0.292 86 T C 0.167 174.893 174.700 0.043 0.000 0.972 86 T CA 0.393 62.526 62.100 0.055 0.000 0.967 86 T CB 0.930 69.784 68.868 -0.023 0.000 0.926 86 T HN 0.635 nan 8.240 nan 0.000 0.459 87 T N 1.891 116.428 114.554 -0.027 0.000 3.241 87 T HA 0.460 4.807 4.350 -0.005 0.000 0.387 87 T C -2.949 171.689 174.700 -0.104 0.000 1.451 87 T CA -2.140 59.953 62.100 -0.011 0.000 1.363 87 T CB 0.506 69.331 68.868 -0.072 0.000 1.074 87 T HN 0.161 nan 8.240 nan 0.000 0.598 88 P HA 0.253 nan 4.420 nan 0.000 0.271 88 P C -0.456 176.559 177.300 -0.476 0.000 1.233 88 P CA -0.279 62.534 63.100 -0.477 0.000 0.789 88 P CB 0.520 31.672 31.700 -0.914 0.000 0.951 89 D N 0.800 120.987 120.400 -0.354 0.000 2.380 89 D HA 0.052 4.689 4.640 -0.005 0.000 0.230 89 D C 0.477 176.615 176.300 -0.270 0.000 1.154 89 D CA 0.016 53.908 54.000 -0.180 0.000 0.859 89 D CB 0.185 40.931 40.800 -0.089 0.000 1.045 89 D HN 0.428 nan 8.370 nan 0.000 0.495 90 W N 1.598 122.897 121.300 -0.001 0.000 2.525 90 W HA -0.034 4.622 4.660 -0.006 0.000 0.259 90 W C 1.089 177.604 176.519 -0.008 0.000 1.253 90 W CA -0.127 57.218 57.345 -0.002 0.000 1.262 90 W CB 0.150 29.609 29.460 -0.001 0.000 1.122 90 W HN -0.032 nan 8.180 nan 0.000 0.607 91 R N 1.402 121.973 120.500 0.117 0.000 2.755 91 R HA 0.244 4.581 4.340 -0.005 0.000 0.268 91 R C -0.260 176.053 176.300 0.021 0.000 1.295 91 R CA -0.028 56.111 56.100 0.066 0.000 1.379 91 R CB 0.116 30.435 30.300 0.030 0.000 1.170 91 R HN -0.120 nan 8.270 nan 0.000 0.584 92 S N -0.426 115.286 115.700 0.019 0.000 2.570 92 S HA 0.302 4.769 4.470 -0.005 0.000 0.270 92 S C 0.583 175.195 174.600 0.020 0.000 1.149 92 S CA -1.002 57.199 58.200 0.001 0.000 0.837 92 S CB 1.118 64.300 63.200 -0.030 0.000 1.124 92 S HN 0.322 nan 8.310 nan 0.000 0.465 93 L N 0.529 121.764 121.223 0.019 0.000 2.291 93 L HA 0.019 4.356 4.340 -0.005 0.000 0.214 93 L C 2.156 179.058 176.870 0.054 0.000 1.120 93 L CA 1.099 55.959 54.840 0.034 0.000 0.799 93 L CB -0.612 41.461 42.059 0.024 0.000 0.925 93 L HN 0.707 nan 8.230 nan 0.000 0.446 94 E N -0.095 120.136 120.200 0.052 0.000 2.106 94 E HA -0.143 4.204 4.350 -0.005 0.000 0.192 94 E C 2.268 178.936 176.600 0.113 0.000 0.984 94 E CA 0.776 57.237 56.400 0.101 0.000 0.806 94 E CB -0.187 29.570 29.700 0.095 0.000 0.750 94 E HN 0.150 nan 8.360 nan 0.000 0.458 95 V N 0.875 120.819 119.914 0.050 0.000 2.427 95 V HA -0.246 3.871 4.120 -0.005 0.000 0.248 95 V C 2.024 178.170 176.094 0.087 0.000 1.051 95 V CA 1.673 64.003 62.300 0.050 0.000 1.048 95 V CB -0.376 31.477 31.823 0.050 0.000 0.666 95 V HN 0.296 nan 8.190 nan 0.000 0.456 96 Q N -0.341 119.507 119.800 0.080 0.000 2.291 96 Q HA -0.053 4.284 4.340 -0.005 0.000 0.205 96 Q C 2.110 178.155 176.000 0.075 0.000 0.970 96 Q CA 1.368 57.215 55.803 0.073 0.000 0.876 96 Q CB -0.213 28.561 28.738 0.060 0.000 0.935 96 Q HN 0.662 nan 8.270 nan 0.000 0.455 97 A N -0.088 122.794 122.820 0.103 0.000 2.251 97 A HA 0.312 4.629 4.320 -0.005 0.000 0.209 97 A C 1.371 179.030 177.584 0.124 0.000 1.187 97 A CA 0.718 52.843 52.037 0.146 0.000 0.823 97 A CB -0.027 19.098 19.000 0.209 0.000 0.846 97 A HN 0.407 nan 8.150 nan 0.000 0.486 98 G N -2.020 106.794 108.800 0.024 0.000 2.132 98 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.228 98 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.228 98 G C -0.180 174.418 174.900 -0.503 0.000 1.000 98 G CA 0.144 45.127 45.100 -0.195 0.000 0.693 98 G HN 0.449 nan 8.290 nan 0.000 0.515 99 F N -0.359 119.629 119.950 0.064 0.000 2.769 99 F HA 0.410 4.934 4.527 -0.005 0.000 0.358 99 F C -1.362 174.419 175.800 -0.032 0.000 1.285 99 F CA -2.056 55.986 58.000 0.071 0.000 1.199 99 F CB 1.936 41.041 39.000 0.175 0.000 1.558 99 F HN -0.112 nan 8.300 nan 0.000 0.583 100 P HA -0.178 nan 4.420 nan 0.000 0.218 100 P C 1.298 178.415 177.300 -0.304 0.000 1.148 100 P CA 1.396 64.302 63.100 -0.324 0.000 0.822 100 P CB 0.256 31.623 31.700 -0.555 0.000 0.784 101 Q N -1.620 118.030 119.800 -0.250 0.000 2.297 101 Q HA -0.170 4.167 4.340 -0.005 0.000 0.208 101 Q C 0.710 176.391 176.000 -0.532 0.000 0.981 101 Q CA 1.369 56.926 55.803 -0.411 0.000 0.876 101 Q CB -0.786 27.633 28.738 -0.531 0.000 0.921 101 Q HN 0.568 nan 8.270 nan 0.000 0.446 102 H N -1.297 117.780 119.070 0.012 0.000 2.475 102 H HA 0.247 4.800 4.556 -0.005 0.000 0.276 102 H C -0.430 174.878 175.328 -0.034 0.000 1.126 102 H CA -0.228 55.818 56.048 -0.003 0.000 1.023 102 H CB 0.435 30.195 29.762 -0.003 0.000 1.669 102 H HN 0.045 nan 8.280 nan 0.000 0.573 103 S N 1.298 116.977 115.700 -0.036 0.000 2.515 103 S HA -0.045 4.422 4.470 -0.005 0.000 0.285 103 S C 0.689 175.261 174.600 -0.047 0.000 1.265 103 S CA -0.551 57.608 58.200 -0.069 0.000 1.079 103 S CB 0.151 63.237 63.200 -0.190 0.000 0.877 103 S HN 0.605 nan 8.310 nan 0.000 0.493 104 N N 1.204 119.882 118.700 -0.037 0.000 2.782 104 N HA -0.126 4.611 4.740 -0.005 0.000 0.251 104 N C 0.275 175.745 175.510 -0.067 0.000 1.101 104 N CA 1.456 54.472 53.050 -0.057 0.000 0.764 104 N CB -1.625 36.815 38.487 -0.079 0.000 1.122 104 N HN 1.583 nan 8.380 nan 0.000 0.561 105 G N -0.401 108.383 108.800 -0.026 0.000 2.321 105 G HA2 0.150 4.107 3.960 -0.005 0.000 0.339 105 G HA3 0.150 4.107 3.960 -0.005 0.000 0.339 105 G C -0.505 174.423 174.900 0.047 0.000 1.518 105 G CA -0.321 44.762 45.100 -0.029 0.000 0.994 105 G HN 0.233 nan 8.290 nan 0.000 0.668 106 M N 2.041 121.657 119.600 0.028 0.000 2.327 106 M HA 0.337 4.814 4.480 -0.005 0.000 0.353 106 M C 1.430 177.848 176.300 0.196 0.000 1.539 106 M CA 0.759 56.116 55.300 0.096 0.000 1.039 106 M CB -0.399 32.191 32.600 -0.016 0.000 1.967 106 M HN 1.104 nan 8.290 nan 0.000 0.459 107 L N 2.951 124.421 121.223 0.411 0.000 4.988 107 L HA -0.355 3.982 4.340 -0.005 0.000 0.439 107 L C 1.430 178.397 176.870 0.162 0.000 1.080 107 L CA 0.635 55.608 54.840 0.222 0.000 1.018 107 L CB -2.351 39.836 42.059 0.212 0.000 1.945 107 L HN 0.920 nan 8.230 nan 0.000 0.782 108 A N 0.420 123.329 122.820 0.148 0.000 2.186 108 A HA 0.059 4.376 4.320 -0.005 0.000 0.219 108 A C 2.143 179.812 177.584 0.141 0.000 1.159 108 A CA 1.940 54.101 52.037 0.207 0.000 0.680 108 A CB -0.604 18.419 19.000 0.037 0.000 0.787 108 A HN 0.630 nan 8.150 nan 0.000 0.467 109 G N -1.762 107.041 108.800 0.004 0.000 2.448 109 G HA2 -0.056 3.901 3.960 -0.005 0.000 0.218 109 G HA3 -0.056 3.901 3.960 -0.005 0.000 0.218 109 G C 0.435 175.309 174.900 -0.043 0.000 1.135 109 G CA 0.537 45.583 45.100 -0.089 0.000 0.784 109 G HN 0.625 nan 8.290 nan 0.000 0.543 110 W N 2.315 123.493 121.300 -0.203 0.000 2.317 110 W HA 0.588 5.245 4.660 -0.004 0.000 0.327 110 W C 0.764 177.019 176.519 -0.440 0.000 1.036 110 W CA -1.841 55.338 57.345 -0.277 0.000 1.419 110 W CB 0.698 30.008 29.460 -0.250 0.000 1.253 110 W HN -0.066 nan 8.180 nan 0.000 0.392 111 K N 4.090 124.034 120.400 -0.760 0.000 2.161 111 K HA 0.076 4.393 4.320 -0.005 0.000 0.205 111 K C 0.286 176.226 176.600 -1.100 0.000 1.035 111 K CA 0.128 55.625 56.287 -1.316 0.000 0.970 111 K CB -0.348 31.566 32.500 -0.977 0.000 0.866 111 K HN 0.041 nan 8.250 nan 0.000 0.461 112 F N 3.368 123.022 119.950 -0.493 0.000 2.548 112 F HA -0.174 4.350 4.527 -0.005 0.000 0.403 112 F C 1.174 176.788 175.800 -0.310 0.000 1.004 112 F CA 0.856 58.680 58.000 -0.293 0.000 1.177 112 F CB -0.645 38.309 39.000 -0.077 0.000 0.974 112 F HN 0.355 nan 8.300 nan 0.000 0.541 113 S N 0.195 115.848 115.700 -0.079 0.000 3.445 113 S HA -0.361 4.106 4.470 -0.005 0.000 0.319 113 S C 0.968 175.379 174.600 -0.315 0.000 1.209 113 S CA 1.170 59.315 58.200 -0.093 0.000 0.934 113 S CB -1.855 61.416 63.200 0.117 0.000 0.999 113 S HN 0.817 nan 8.310 nan 0.000 0.582 114 N N 1.558 119.819 118.700 -0.732 0.000 2.765 114 N HA 0.324 5.061 4.740 -0.005 0.000 0.230 114 N C 0.803 176.040 175.510 -0.455 0.000 1.022 114 N CA 1.109 53.579 53.050 -0.967 0.000 1.106 114 N CB -0.151 37.299 38.487 -1.729 0.000 1.527 114 N HN 0.852 nan 8.380 nan 0.000 0.507 115 F N -0.863 118.852 119.950 -0.392 0.000 2.880 115 F HA 0.570 5.094 4.527 -0.005 0.000 0.328 115 F C -0.291 175.396 175.800 -0.188 0.000 1.146 115 F CA -0.802 57.051 58.000 -0.244 0.000 1.135 115 F CB -0.316 38.547 39.000 -0.227 0.000 1.151 115 F HN -0.117 nan 8.300 nan 0.000 0.523 116 K N 1.094 121.269 120.400 -0.374 0.000 2.422 116 K HA 0.249 4.566 4.320 -0.005 0.000 0.251 116 K C -1.019 175.537 176.600 -0.072 0.000 0.933 116 K CA -0.670 55.501 56.287 -0.194 0.000 0.798 116 K CB 1.469 33.756 32.500 -0.356 0.000 1.238 116 K HN -0.102 nan 8.250 nan 0.000 0.428 117 D N 2.216 122.632 120.400 0.027 0.000 2.533 117 D HA 0.006 4.643 4.640 -0.005 0.000 0.236 117 D C 0.469 176.855 176.300 0.143 0.000 1.137 117 D CA 0.775 54.819 54.000 0.074 0.000 0.867 117 D CB 0.980 41.846 40.800 0.110 0.000 1.170 117 D HN 0.702 nan 8.370 nan 0.000 0.474 118 G N 0.533 109.354 108.800 0.034 0.000 2.516 118 G HA2 0.244 4.201 3.960 -0.005 0.000 0.276 118 G HA3 0.244 4.201 3.960 -0.005 0.000 0.276 118 G C 1.222 175.948 174.900 -0.290 0.000 1.390 118 G CA -0.070 44.961 45.100 -0.116 0.000 1.050 118 G HN 0.390 nan 8.290 nan 0.000 0.519 119 V N -3.239 116.274 119.914 -0.669 0.000 3.541 119 V HA 0.281 4.398 4.120 -0.005 0.000 0.267 119 V C 0.827 176.916 176.094 -0.008 0.000 1.213 119 V CA 0.300 62.192 62.300 -0.680 0.000 1.149 119 V CB -0.759 30.365 31.823 -1.165 0.000 0.822 119 V HN 0.310 nan 8.190 nan 0.000 0.462 120 F N 3.063 122.997 119.950 -0.027 0.000 2.783 120 F HA 0.735 5.259 4.527 -0.005 0.000 0.338 120 F C 1.115 177.051 175.800 0.226 0.000 1.178 120 F CA -0.626 57.425 58.000 0.085 0.000 1.343 120 F CB -0.601 38.419 39.000 0.032 0.000 1.496 120 F HN 0.325 nan 8.300 nan 0.000 0.583 121 G N -0.647 108.451 108.800 0.498 0.000 2.672 121 G HA2 0.305 4.262 3.960 -0.005 0.000 0.292 121 G HA3 0.305 4.262 3.960 -0.005 0.000 0.292 121 G C 0.433 175.588 174.900 0.424 0.000 1.375 121 G CA -0.566 44.800 45.100 0.444 0.000 0.890 121 G HN 0.171 nan 8.290 nan 0.000 0.476 122 E N -1.058 119.217 120.200 0.124 0.000 2.209 122 E HA -0.072 4.275 4.350 -0.005 0.000 0.196 122 E C -0.473 175.811 176.600 -0.527 0.000 0.993 122 E CA 1.386 57.640 56.400 -0.243 0.000 0.819 122 E CB -0.037 29.409 29.700 -0.423 0.000 0.745 122 E HN 0.455 nan 8.360 nan 0.000 0.477 123 Y N -1.448 118.971 120.300 0.199 0.000 2.581 123 Y HA 0.352 4.899 4.550 -0.005 0.000 0.337 123 Y C -0.620 175.406 175.900 0.209 0.000 1.108 123 Y CA -1.546 56.611 58.100 0.094 0.000 1.033 123 Y CB 1.342 39.827 38.460 0.042 0.000 1.318 123 Y HN -0.124 nan 8.280 nan 0.000 0.459 124 F N -1.168 118.949 119.950 0.279 0.000 2.643 124 F HA 0.611 5.135 4.527 -0.005 0.000 0.314 124 F C -1.240 174.735 175.800 0.291 0.000 1.096 124 F CA -1.075 57.066 58.000 0.236 0.000 0.953 124 F CB 1.566 40.619 39.000 0.089 0.000 1.345 124 F HN 0.548 nan 8.300 nan 0.000 0.468 125 H N 1.338 120.726 119.070 0.530 0.000 2.467 125 H HA 0.694 5.247 4.556 -0.005 0.000 0.326 125 H C -1.698 173.927 175.328 0.494 0.000 1.094 125 H CA -0.581 55.690 56.048 0.372 0.000 1.253 125 H CB 1.904 31.810 29.762 0.240 0.000 1.439 125 H HN 0.631 nan 8.280 nan 0.000 0.479 126 V N 7.291 127.212 119.914 0.012 0.000 2.378 126 V HA 0.091 4.208 4.120 -0.005 0.000 0.288 126 V C 0.157 176.159 176.094 -0.154 0.000 1.016 126 V CA -1.131 61.240 62.300 0.119 0.000 0.840 126 V CB 1.248 33.188 31.823 0.194 0.000 0.994 126 V HN 0.825 nan 8.190 nan 0.000 0.431 127 N N 3.287 122.015 118.700 0.047 0.000 2.530 127 N HA 0.061 4.798 4.740 -0.005 0.000 0.273 127 N C 0.029 175.612 175.510 0.121 0.000 1.173 127 N CA -0.189 52.938 53.050 0.129 0.000 0.967 127 N CB 0.957 39.562 38.487 0.196 0.000 1.109 127 N HN 0.689 nan 8.380 nan 0.000 0.453 128 D N 0.316 120.810 120.400 0.156 0.000 2.904 128 D HA -0.203 4.434 4.640 -0.005 0.000 0.231 128 D C 1.061 177.462 176.300 0.168 0.000 1.185 128 D CA 0.734 54.853 54.000 0.199 0.000 0.783 128 D CB -0.810 40.127 40.800 0.228 0.000 0.961 128 D HN 0.719 nan 8.370 nan 0.000 0.409 129 A N 2.267 125.164 122.820 0.129 0.000 1.903 129 A HA -0.268 4.049 4.320 -0.005 0.000 0.219 129 A C 1.897 179.587 177.584 0.176 0.000 1.191 129 A CA 2.081 54.159 52.037 0.068 0.000 0.638 129 A CB -0.205 18.834 19.000 0.065 0.000 0.823 129 A HN 0.490 nan 8.150 nan 0.000 0.451 130 D N -0.980 119.612 120.400 0.320 0.000 2.221 130 D HA -0.102 4.535 4.640 -0.005 0.000 0.204 130 D C 1.689 178.129 176.300 0.233 0.000 0.982 130 D CA 1.052 55.282 54.000 0.384 0.000 0.857 130 D CB -0.135 40.798 40.800 0.223 0.000 0.934 130 D HN 0.354 nan 8.370 nan 0.000 0.475 131 M N -0.601 119.071 119.600 0.120 0.000 2.414 131 M HA 0.096 4.573 4.480 -0.005 0.000 0.251 131 M C 0.480 176.802 176.300 0.037 0.000 1.116 131 M CA 0.407 55.670 55.300 -0.063 0.000 1.056 131 M CB 0.276 32.751 32.600 -0.207 0.000 1.388 131 M HN -0.108 nan 8.290 nan 0.000 0.487 132 N N 0.246 119.025 118.700 0.131 0.000 2.197 132 N HA 0.363 5.100 4.740 -0.005 0.000 0.228 132 N C -0.361 175.171 175.510 0.037 0.000 1.212 132 N CA 0.155 53.297 53.050 0.153 0.000 0.883 132 N CB 1.894 40.506 38.487 0.208 0.000 1.107 132 N HN 0.249 nan 8.380 nan 0.000 0.519 133 L N 0.132 121.296 121.223 -0.098 0.000 2.333 133 L HA 0.867 5.204 4.340 -0.005 0.000 0.263 133 L C -0.661 176.140 176.870 -0.114 0.000 1.014 133 L CA -1.009 53.644 54.840 -0.312 0.000 0.820 133 L CB 2.209 43.683 42.059 -0.974 0.000 1.352 133 L HN -0.135 nan 8.230 nan 0.000 0.421 134 A N 1.699 124.495 122.820 -0.040 0.000 2.486 134 A HA 0.677 4.994 4.320 -0.005 0.000 0.300 134 A C -0.926 176.762 177.584 0.172 0.000 1.048 134 A CA -0.551 51.585 52.037 0.164 0.000 0.696 134 A CB 1.383 20.444 19.000 0.102 0.000 1.278 134 A HN 0.429 nan 8.150 nan 0.000 0.405 135 I N 1.794 122.524 120.570 0.266 0.000 2.634 135 I HA 0.080 4.247 4.170 -0.005 0.000 0.284 135 I C 0.173 176.348 176.117 0.097 0.000 1.124 135 I CA -0.119 61.300 61.300 0.198 0.000 1.417 135 I CB 0.864 38.965 38.000 0.168 0.000 1.396 135 I HN 0.662 nan 8.210 nan 0.000 0.571 136 L N 9.503 130.770 121.223 0.073 0.000 2.281 136 L HA 0.444 4.781 4.340 -0.005 0.000 0.285 136 L C -2.278 174.609 176.870 0.028 0.000 1.074 136 L CA -1.218 53.646 54.840 0.040 0.000 0.817 136 L CB 0.577 42.656 42.059 0.034 0.000 1.168 136 L HN 0.336 nan 8.230 nan 0.000 0.434 137 P HA 0.119 nan 4.420 nan 0.000 0.268 137 P C -0.069 177.233 177.300 0.002 0.000 1.205 137 P CA -0.105 62.994 63.100 -0.001 0.000 0.771 137 P CB 0.563 32.249 31.700 -0.022 0.000 0.858 138 K N 1.686 122.087 120.400 0.003 0.000 2.063 138 K HA -0.159 4.158 4.320 -0.005 0.000 0.208 138 K C 1.140 177.741 176.600 0.001 0.000 1.048 138 K CA 1.783 58.073 56.287 0.005 0.000 0.928 138 K CB -0.291 32.212 32.500 0.005 0.000 0.713 138 K HN 0.634 nan 8.250 nan 0.000 0.442 139 D N 0.150 120.548 120.400 -0.004 0.000 2.328 139 D HA -0.063 4.574 4.640 -0.005 0.000 0.226 139 D C 0.466 176.762 176.300 -0.006 0.000 1.066 139 D CA 0.054 54.052 54.000 -0.004 0.000 0.861 139 D CB -0.088 40.709 40.800 -0.006 0.000 0.912 139 D HN 0.128 nan 8.370 nan 0.000 0.521 140 M N 1.624 121.220 119.600 -0.007 0.000 2.120 140 M HA 0.312 4.789 4.480 -0.005 0.000 0.354 140 M C -2.532 173.764 176.300 -0.006 0.000 1.287 140 M CA -1.654 53.641 55.300 -0.008 0.000 1.103 140 M CB 1.252 33.846 32.600 -0.011 0.000 1.623 140 M HN -0.349 nan 8.290 nan 0.000 0.471 141 P HA -0.001 nan 4.420 nan 0.000 0.265 141 P C 0.329 177.620 177.300 -0.015 0.000 1.193 141 P CA 0.038 63.132 63.100 -0.010 0.000 0.765 141 P CB 0.541 32.234 31.700 -0.012 0.000 0.823 142 L N 2.048 123.259 121.223 -0.020 0.000 2.079 142 L HA -0.238 4.099 4.340 -0.005 0.000 0.210 142 L C 1.884 178.732 176.870 -0.037 0.000 1.081 142 L CA 1.714 56.538 54.840 -0.027 0.000 0.752 142 L CB -0.708 41.329 42.059 -0.037 0.000 0.896 142 L HN 0.395 nan 8.230 nan 0.000 0.433 143 E N 0.002 120.175 120.200 -0.044 0.000 2.110 143 E HA -0.175 4.172 4.350 -0.005 0.000 0.193 143 E C 1.883 178.464 176.600 -0.033 0.000 0.988 143 E CA 1.091 57.462 56.400 -0.048 0.000 0.804 143 E CB -0.325 29.343 29.700 -0.054 0.000 0.745 143 E HN 0.414 nan 8.360 nan 0.000 0.458 144 N N 0.759 119.445 118.700 -0.023 0.000 2.142 144 N HA -0.057 4.680 4.740 -0.005 0.000 0.186 144 N C 1.712 177.210 175.510 -0.020 0.000 1.023 144 N CA 1.475 54.517 53.050 -0.013 0.000 0.852 144 N CB -0.583 37.903 38.487 -0.002 0.000 0.998 144 N HN 0.244 nan 8.380 nan 0.000 0.424 145 A N 0.782 123.590 122.820 -0.020 0.000 1.940 145 A HA -0.091 4.226 4.320 -0.005 0.000 0.219 145 A C 2.373 179.940 177.584 -0.027 0.000 1.176 145 A CA 1.302 53.327 52.037 -0.020 0.000 0.631 145 A CB -0.780 18.213 19.000 -0.012 0.000 0.814 145 A HN 0.118 nan 8.150 nan 0.000 0.446 146 V N -0.001 119.894 119.914 -0.031 0.000 2.594 146 V HA -0.248 3.869 4.120 -0.005 0.000 0.253 146 V C 2.437 178.502 176.094 -0.048 0.000 1.069 146 V CA 1.693 63.969 62.300 -0.039 0.000 1.082 146 V CB -0.697 31.100 31.823 -0.043 0.000 0.680 146 V HN 0.514 nan 8.190 nan 0.000 0.469 147 M N -0.960 118.612 119.600 -0.046 0.000 2.476 147 M HA 0.024 4.501 4.480 -0.005 0.000 0.262 147 M C 2.004 178.254 176.300 -0.084 0.000 1.079 147 M CA 1.473 56.739 55.300 -0.057 0.000 1.104 147 M CB -0.800 31.774 32.600 -0.044 0.000 1.409 147 M HN 0.335 nan 8.290 nan 0.000 0.467 148 I N 0.133 120.657 120.570 -0.077 0.000 2.406 148 I HA -0.219 3.948 4.170 -0.005 0.000 0.249 148 I C 2.462 178.533 176.117 -0.077 0.000 1.122 148 I CA 1.554 62.795 61.300 -0.097 0.000 1.431 148 I CB -0.630 37.329 38.000 -0.068 0.000 1.087 148 I HN 0.345 nan 8.210 nan 0.000 0.424 149 T N -2.211 112.314 114.554 -0.048 0.000 2.822 149 T HA -0.253 4.094 4.350 -0.005 0.000 0.270 149 T C 1.381 176.067 174.700 -0.024 0.000 1.064 149 T CA 2.161 64.248 62.100 -0.023 0.000 1.131 149 T CB -0.041 68.817 68.868 -0.018 0.000 0.858 149 T HN 0.381 nan 8.240 nan 0.000 0.483 150 D N -1.101 119.270 120.400 -0.048 0.000 2.464 150 D HA 0.171 4.808 4.640 -0.005 0.000 0.272 150 D C 1.905 178.164 176.300 -0.068 0.000 1.224 150 D CA 0.005 53.976 54.000 -0.048 0.000 1.118 150 D CB -0.335 40.460 40.800 -0.008 0.000 1.710 150 D HN 0.060 nan 8.370 nan 0.000 0.479 151 M N 0.726 120.283 119.600 -0.070 0.000 2.082 151 M HA -0.108 4.369 4.480 -0.005 0.000 0.258 151 M C 2.435 178.660 176.300 -0.124 0.000 1.071 151 M CA 1.513 56.769 55.300 -0.075 0.000 1.103 151 M CB -1.274 31.285 32.600 -0.068 0.000 1.307 151 M HN 0.270 nan 8.290 nan 0.000 0.409 152 M N -0.724 118.752 119.600 -0.206 0.000 2.086 152 M HA -0.210 4.267 4.480 -0.005 0.000 0.261 152 M C 2.301 178.357 176.300 -0.408 0.000 1.067 152 M CA 2.264 57.309 55.300 -0.426 0.000 1.116 152 M CB -0.329 31.976 32.600 -0.492 0.000 1.348 152 M HN 0.377 nan 8.290 nan 0.000 0.407 153 T N -0.491 113.931 114.554 -0.219 0.000 2.788 153 T HA -0.133 4.214 4.350 -0.005 0.000 0.268 153 T C 1.511 176.212 174.700 0.003 0.000 1.044 153 T CA 2.212 64.251 62.100 -0.100 0.000 1.139 153 T CB -0.322 68.502 68.868 -0.073 0.000 0.867 153 T HN 0.555 nan 8.240 nan 0.000 0.454 154 T N 0.388 114.934 114.554 -0.012 0.000 2.770 154 T HA 0.089 4.436 4.350 -0.005 0.000 0.263 154 T C 2.055 176.829 174.700 0.124 0.000 1.039 154 T CA 1.223 63.353 62.100 0.049 0.000 1.142 154 T CB -1.009 67.856 68.868 -0.004 0.000 0.868 154 T HN 0.519 nan 8.240 nan 0.000 0.435 155 G N 0.956 109.813 108.800 0.094 0.000 2.446 155 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.217 155 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.217 155 G C 1.252 176.342 174.900 0.317 0.000 1.168 155 G CA 0.512 45.710 45.100 0.163 0.000 0.771 155 G HN 0.372 nan 8.290 nan 0.000 0.551 156 F N 0.447 120.416 119.950 0.033 0.000 2.234 156 F HA 0.055 4.580 4.527 -0.003 0.000 0.299 156 F C 2.352 178.209 175.800 0.095 0.000 1.087 156 F CA 0.748 58.776 58.000 0.048 0.000 1.340 156 F CB -1.049 37.979 39.000 0.046 0.000 1.031 156 F HN 0.257 nan 8.300 nan 0.000 0.500 157 H N -0.207 118.984 119.070 0.200 0.000 2.387 157 H HA -0.045 4.508 4.556 -0.005 0.000 0.299 157 H C 2.460 177.843 175.328 0.093 0.000 1.090 157 H CA 1.536 57.656 56.048 0.120 0.000 1.332 157 H CB -0.710 29.103 29.762 0.085 0.000 1.386 157 H HN 0.205 nan 8.280 nan 0.000 0.516 158 G N -0.332 108.531 108.800 0.104 0.000 2.442 158 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.219 158 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.219 158 G C 1.838 176.732 174.900 -0.011 0.000 1.141 158 G CA 0.946 46.057 45.100 0.019 0.000 0.763 158 G HN 0.593 nan 8.290 nan 0.000 0.554 159 A N 0.382 123.208 122.820 0.011 0.000 2.016 159 A HA 0.170 4.487 4.320 -0.005 0.000 0.217 159 A C 2.120 179.679 177.584 -0.041 0.000 1.162 159 A CA 1.572 53.591 52.037 -0.031 0.000 0.662 159 A CB -0.139 18.810 19.000 -0.085 0.000 0.812 159 A HN 0.452 nan 8.150 nan 0.000 0.450 160 E N -0.014 120.167 120.200 -0.031 0.000 2.051 160 E HA -0.035 4.312 4.350 -0.005 0.000 0.189 160 E C 1.768 178.326 176.600 -0.070 0.000 0.979 160 E CA 0.860 57.243 56.400 -0.028 0.000 0.803 160 E CB -0.231 29.494 29.700 0.043 0.000 0.761 160 E HN 0.571 nan 8.360 nan 0.000 0.451 161 L N 0.693 121.820 121.223 -0.160 0.000 2.201 161 L HA -0.107 4.230 4.340 -0.005 0.000 0.212 161 L C 2.407 179.249 176.870 -0.047 0.000 1.105 161 L CA 0.663 55.426 54.840 -0.128 0.000 0.775 161 L CB -0.348 41.592 42.059 -0.199 0.000 0.913 161 L HN 0.144 nan 8.230 nan 0.000 0.440 162 A N -0.927 121.870 122.820 -0.039 0.000 2.172 162 A HA -0.198 4.119 4.320 -0.005 0.000 0.216 162 A C 0.982 178.563 177.584 -0.005 0.000 1.154 162 A CA 0.873 52.903 52.037 -0.012 0.000 0.701 162 A CB -0.396 18.598 19.000 -0.010 0.000 0.789 162 A HN 0.517 nan 8.150 nan 0.000 0.465 163 D N -0.932 119.462 120.400 -0.010 0.000 2.704 163 D HA -0.168 4.469 4.640 -0.005 0.000 0.232 163 D C -0.265 176.033 176.300 -0.005 0.000 1.183 163 D CA 0.523 54.521 54.000 -0.003 0.000 0.647 163 D CB -1.832 38.973 40.800 0.009 0.000 1.013 163 D HN 0.545 nan 8.370 nan 0.000 0.415 164 I N 0.627 121.189 120.570 -0.013 0.000 2.752 164 I HA -0.046 4.121 4.170 -0.005 0.000 0.287 164 I C 1.438 177.546 176.117 -0.015 0.000 1.188 164 I CA 0.503 61.794 61.300 -0.015 0.000 1.427 164 I CB 0.460 38.444 38.000 -0.026 0.000 1.365 164 I HN 0.119 nan 8.210 nan 0.000 0.585 165 Q N 5.226 125.019 119.800 -0.012 0.000 2.297 165 Q HA 0.485 4.822 4.340 -0.005 0.000 0.268 165 Q C -0.764 175.227 176.000 -0.015 0.000 1.045 165 Q CA -1.078 54.718 55.803 -0.012 0.000 0.861 165 Q CB 1.829 30.562 28.738 -0.009 0.000 1.344 165 Q HN 0.470 nan 8.270 nan 0.000 0.452 166 M N 1.516 121.107 119.600 -0.015 0.000 2.574 166 M HA 0.026 4.503 4.480 -0.005 0.000 0.349 166 M C 0.784 177.076 176.300 -0.013 0.000 1.735 166 M CA 1.188 56.479 55.300 -0.016 0.000 1.178 166 M CB -1.040 31.551 32.600 -0.015 0.000 2.070 166 M HN 1.134 nan 8.290 nan 0.000 0.460 167 G N 2.540 111.331 108.800 -0.013 0.000 2.213 167 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.226 167 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.226 167 G C 0.266 175.161 174.900 -0.008 0.000 0.992 167 G CA 0.018 45.111 45.100 -0.011 0.000 0.632 167 G HN 0.604 nan 8.290 nan 0.000 0.511 168 S N 1.088 116.783 115.700 -0.009 0.000 2.558 168 S HA 0.457 4.924 4.470 -0.005 0.000 0.291 168 S C 0.908 175.506 174.600 -0.003 0.000 1.306 168 S CA 0.556 58.753 58.200 -0.005 0.000 1.056 168 S CB 1.008 64.205 63.200 -0.005 0.000 0.836 168 S HN 1.515 nan 8.310 nan 0.000 0.504 169 S N 1.712 117.412 115.700 0.001 0.000 2.554 169 S HA 0.679 5.146 4.470 -0.005 0.000 0.278 169 S C -0.526 174.078 174.600 0.006 0.000 1.242 169 S CA -0.753 57.449 58.200 0.003 0.000 1.051 169 S CB 0.908 64.111 63.200 0.005 0.000 0.986 169 S HN 0.411 nan 8.310 nan 0.000 0.502 170 V N 2.576 122.495 119.914 0.007 0.000 2.760 170 V HA 0.503 4.620 4.120 -0.005 0.000 0.309 170 V C -0.703 175.401 176.094 0.016 0.000 1.077 170 V CA -0.784 61.523 62.300 0.011 0.000 0.910 170 V CB 2.081 33.909 31.823 0.007 0.000 1.008 170 V HN 0.856 nan 8.190 nan 0.000 0.424 171 V N 4.650 124.576 119.914 0.020 0.000 2.417 171 V HA 0.498 4.615 4.120 -0.005 0.000 0.291 171 V C -0.372 175.742 176.094 0.033 0.000 1.024 171 V CA -0.547 61.767 62.300 0.023 0.000 0.861 171 V CB 2.025 33.859 31.823 0.019 0.000 0.985 171 V HN 0.617 nan 8.190 nan 0.000 0.436 172 V N 6.711 126.649 119.914 0.039 0.000 2.334 172 V HA 0.441 4.558 4.120 -0.005 0.000 0.281 172 V C 0.012 176.144 176.094 0.063 0.000 1.016 172 V CA -0.368 61.963 62.300 0.051 0.000 0.832 172 V CB 1.491 33.347 31.823 0.055 0.000 0.999 172 V HN 0.667 nan 8.190 nan 0.000 0.439 173 I N 5.042 125.656 120.570 0.072 0.000 2.308 173 I HA 0.610 4.777 4.170 -0.005 0.000 0.293 173 I C 0.867 177.049 176.117 0.108 0.000 1.078 173 I CA 0.200 61.560 61.300 0.099 0.000 1.292 173 I CB 0.718 38.786 38.000 0.113 0.000 1.423 173 I HN 0.855 nan 8.210 nan 0.000 0.493 174 G N 6.805 115.678 108.800 0.122 0.000 3.444 174 G HA2 -0.099 3.858 3.960 -0.005 0.000 0.685 174 G HA3 -0.099 3.858 3.960 -0.005 0.000 0.685 174 G C -0.457 174.497 174.900 0.090 0.000 1.145 174 G CA -0.704 44.460 45.100 0.106 0.000 0.973 174 G HN 0.859 nan 8.290 nan 0.000 0.525 175 I N 0.957 121.582 120.570 0.092 0.000 3.399 175 I HA 0.580 4.747 4.170 -0.005 0.000 0.345 175 I C 0.902 177.070 176.117 0.085 0.000 1.512 175 I CA -0.215 61.141 61.300 0.093 0.000 1.047 175 I CB 0.245 38.307 38.000 0.104 0.000 1.552 175 I HN 0.647 nan 8.210 nan 0.000 0.494 176 G N 0.804 109.644 108.800 0.067 0.000 2.535 176 G HA2 0.472 4.429 3.960 -0.005 0.000 0.282 176 G HA3 0.472 4.429 3.960 -0.005 0.000 0.282 176 G C 1.006 175.938 174.900 0.054 0.000 1.350 176 G CA 0.032 45.164 45.100 0.054 0.000 1.039 176 G HN 0.366 nan 8.290 nan 0.000 0.509 177 A N -1.288 121.555 122.820 0.039 0.000 1.903 177 A HA -0.108 4.209 4.320 -0.005 0.000 0.219 177 A C 2.578 180.170 177.584 0.012 0.000 1.191 177 A CA 2.504 54.557 52.037 0.028 0.000 0.638 177 A CB -0.946 18.061 19.000 0.012 0.000 0.823 177 A HN 0.584 nan 8.150 nan 0.000 0.451 178 V N -0.233 119.691 119.914 0.017 0.000 2.287 178 V HA -0.202 3.915 4.120 -0.005 0.000 0.248 178 V C 2.824 178.938 176.094 0.034 0.000 1.053 178 V CA 2.118 64.430 62.300 0.020 0.000 1.027 178 V CB -1.540 30.299 31.823 0.027 0.000 0.646 178 V HN 0.648 nan 8.190 nan 0.000 0.447 179 G N -0.437 108.389 108.800 0.044 0.000 2.422 179 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.218 179 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.218 179 G C 1.593 176.526 174.900 0.055 0.000 1.146 179 G CA 0.815 45.949 45.100 0.056 0.000 0.769 179 G HN 0.464 nan 8.290 nan 0.000 0.547 180 L N -0.052 121.202 121.223 0.051 0.000 2.046 180 L HA -0.062 4.275 4.340 -0.005 0.000 0.208 180 L C 2.981 179.773 176.870 -0.130 0.000 1.077 180 L CA 0.783 55.646 54.840 0.039 0.000 0.747 180 L CB -0.294 41.827 42.059 0.103 0.000 0.896 180 L HN 0.155 nan 8.230 nan 0.000 0.432 181 M N -0.622 118.918 119.600 -0.100 0.000 2.394 181 M HA -0.025 4.452 4.480 -0.005 0.000 0.264 181 M C 2.298 178.676 176.300 0.129 0.000 1.073 181 M CA 1.306 56.589 55.300 -0.030 0.000 1.111 181 M CB -1.432 31.153 32.600 -0.025 0.000 1.401 181 M HN 0.281 nan 8.290 nan 0.000 0.448 182 G N 0.494 109.340 108.800 0.077 0.000 2.402 182 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.216 182 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.216 182 G C 1.673 176.595 174.900 0.036 0.000 1.162 182 G CA 0.367 45.512 45.100 0.075 0.000 0.777 182 G HN 0.401 nan 8.290 nan 0.000 0.539 183 I N 1.340 121.934 120.570 0.040 0.000 2.142 183 I HA -0.189 3.978 4.170 -0.005 0.000 0.240 183 I C 3.334 179.469 176.117 0.030 0.000 1.078 183 I CA 1.052 62.382 61.300 0.050 0.000 1.343 183 I CB -0.284 37.782 38.000 0.111 0.000 1.046 183 I HN 0.251 nan 8.210 nan 0.000 0.405 184 A N 0.898 123.730 122.820 0.020 0.000 1.908 184 A HA -0.172 4.145 4.320 -0.005 0.000 0.218 184 A C 2.410 179.913 177.584 -0.135 0.000 1.181 184 A CA 2.082 54.135 52.037 0.027 0.000 0.627 184 A CB -1.465 17.530 19.000 -0.009 0.000 0.818 184 A HN 0.493 nan 8.150 nan 0.000 0.445 185 G N -0.808 107.844 108.800 -0.248 0.000 2.408 185 G HA2 0.057 4.014 3.960 -0.005 0.000 0.217 185 G HA3 0.057 4.014 3.960 -0.005 0.000 0.217 185 G C 1.712 176.412 174.900 -0.334 0.000 1.150 185 G CA 1.327 46.030 45.100 -0.663 0.000 0.776 185 G HN 0.794 nan 8.290 nan 0.000 0.542 186 A N 0.845 123.572 122.820 -0.154 0.000 1.902 186 A HA -0.022 4.295 4.320 -0.005 0.000 0.217 186 A C 2.205 179.735 177.584 -0.089 0.000 1.181 186 A CA 2.098 54.080 52.037 -0.092 0.000 0.623 186 A CB -0.414 18.564 19.000 -0.037 0.000 0.818 186 A HN 0.400 nan 8.150 nan 0.000 0.443 187 K N -0.162 120.190 120.400 -0.079 0.000 2.097 187 K HA -0.024 4.293 4.320 -0.005 0.000 0.206 187 K C 1.457 178.005 176.600 -0.087 0.000 1.049 187 K CA 1.242 57.493 56.287 -0.060 0.000 0.933 187 K CB -0.283 32.199 32.500 -0.030 0.000 0.717 187 K HN 0.472 nan 8.250 nan 0.000 0.442 188 L N 0.850 121.983 121.223 -0.150 0.000 2.610 188 L HA 0.022 4.359 4.340 -0.005 0.000 0.232 188 L C 1.505 178.289 176.870 -0.145 0.000 1.149 188 L CA 0.117 54.860 54.840 -0.162 0.000 0.872 188 L CB 0.024 41.922 42.059 -0.269 0.000 0.992 188 L HN 0.072 nan 8.230 nan 0.000 0.447 189 R N -0.245 120.180 120.500 -0.126 0.000 2.472 189 R HA 0.268 4.605 4.340 -0.005 0.000 0.279 189 R C 1.045 177.311 176.300 -0.058 0.000 0.953 189 R CA 0.569 56.615 56.100 -0.090 0.000 1.088 189 R CB 0.771 31.016 30.300 -0.092 0.000 1.197 189 R HN 0.261 nan 8.270 nan 0.000 0.536 190 G N 0.682 109.449 108.800 -0.054 0.000 2.131 190 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.223 190 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.223 190 G C 0.290 175.172 174.900 -0.030 0.000 0.990 190 G CA 0.052 45.130 45.100 -0.037 0.000 0.671 190 G HN 0.496 nan 8.290 nan 0.000 0.521 191 A N -0.021 122.779 122.820 -0.034 0.000 2.498 191 A HA 0.675 4.992 4.320 -0.005 0.000 0.239 191 A C 1.554 179.127 177.584 -0.018 0.000 1.068 191 A CA 1.431 53.454 52.037 -0.023 0.000 0.766 191 A CB 0.436 19.422 19.000 -0.023 0.000 1.003 191 A HN 1.515 nan 8.150 nan 0.000 0.497 192 G N 1.082 109.875 108.800 -0.012 0.000 2.632 192 G HA2 0.171 4.128 3.960 -0.005 0.000 0.220 192 G HA3 0.171 4.128 3.960 -0.005 0.000 0.220 192 G C 0.759 175.656 174.900 -0.006 0.000 1.439 192 G CA 0.023 45.117 45.100 -0.009 0.000 0.934 192 G HN 0.849 nan 8.290 nan 0.000 0.536 193 R N 0.208 120.706 120.500 -0.002 0.000 2.340 193 R HA 0.475 4.812 4.340 -0.005 0.000 0.300 193 R C -0.996 175.307 176.300 0.005 0.000 1.069 193 R CA -0.097 56.003 56.100 0.001 0.000 0.984 193 R CB 0.216 30.517 30.300 0.002 0.000 1.003 193 R HN 0.227 nan 8.270 nan 0.000 0.459 194 I N 6.811 127.387 120.570 0.009 0.000 2.468 194 I HA 0.266 4.433 4.170 -0.005 0.000 0.284 194 I C -0.521 175.609 176.117 0.022 0.000 1.038 194 I CA -0.573 60.737 61.300 0.016 0.000 1.083 194 I CB 1.795 39.807 38.000 0.021 0.000 1.223 194 I HN 0.523 nan 8.210 nan 0.000 0.443 195 I N 5.477 126.060 120.570 0.021 0.000 2.304 195 I HA 0.397 4.564 4.170 -0.005 0.000 0.291 195 I C 0.817 176.951 176.117 0.028 0.000 1.018 195 I CA -0.279 61.032 61.300 0.020 0.000 1.260 195 I CB 1.387 39.392 38.000 0.009 0.000 1.390 195 I HN 0.582 nan 8.210 nan 0.000 0.475 196 G N 5.605 114.427 108.800 0.037 0.000 2.348 196 G HA2 0.550 4.507 3.960 -0.005 0.000 0.312 196 G HA3 0.550 4.507 3.960 -0.005 0.000 0.312 196 G C -0.699 174.227 174.900 0.043 0.000 1.126 196 G CA -0.322 44.809 45.100 0.052 0.000 0.865 196 G HN 0.353 nan 8.290 nan 0.000 0.474 197 V N 1.786 121.733 119.914 0.055 0.000 2.334 197 V HA 0.889 5.006 4.120 -0.005 0.000 0.281 197 V C 0.665 176.838 176.094 0.132 0.000 1.016 197 V CA 0.460 62.791 62.300 0.053 0.000 0.832 197 V CB 0.539 32.374 31.823 0.020 0.000 0.999 197 V HN 1.327 nan 8.190 nan 0.000 0.439 198 G N 3.135 112.018 108.800 0.139 0.000 2.322 198 G HA2 0.466 4.423 3.960 -0.005 0.000 0.295 198 G HA3 0.466 4.423 3.960 -0.005 0.000 0.295 198 G C -0.110 174.867 174.900 0.128 0.000 1.369 198 G CA 0.239 45.437 45.100 0.163 0.000 0.821 198 G HN 0.887 nan 8.290 nan 0.000 0.536 199 S N -1.551 114.215 115.700 0.109 0.000 2.648 199 S HA 0.234 4.701 4.470 -0.005 0.000 0.270 199 S C 0.575 175.211 174.600 0.061 0.000 1.080 199 S CA -0.203 58.047 58.200 0.083 0.000 1.159 199 S CB 0.254 63.508 63.200 0.090 0.000 1.091 199 S HN 0.659 nan 8.310 nan 0.000 0.605 200 R N 2.594 123.129 120.500 0.058 0.000 2.473 200 R HA 0.176 4.513 4.340 -0.005 0.000 0.315 200 R C -1.984 174.344 176.300 0.046 0.000 0.972 200 R CA -1.082 55.046 56.100 0.046 0.000 1.047 200 R CB -0.215 30.111 30.300 0.044 0.000 0.932 200 R HN 0.200 nan 8.270 nan 0.000 0.411 201 P HA -0.262 nan 4.420 nan 0.000 0.217 201 P C 1.233 178.552 177.300 0.032 0.000 1.162 201 P CA 1.129 64.249 63.100 0.032 0.000 0.901 201 P CB 0.072 31.786 31.700 0.024 0.000 0.793 202 I N -1.111 119.478 120.570 0.031 0.000 2.286 202 I HA -0.229 3.938 4.170 -0.005 0.000 0.248 202 I C 1.863 178.005 176.117 0.043 0.000 1.115 202 I CA 1.478 62.794 61.300 0.027 0.000 1.392 202 I CB -0.886 37.132 38.000 0.030 0.000 1.065 202 I HN -0.008 nan 8.210 nan 0.000 0.418 203 C N -0.948 118.387 119.300 0.058 0.000 2.457 203 C HA -0.046 4.411 4.460 -0.005 0.000 0.278 203 C C 2.810 177.854 174.990 0.090 0.000 1.309 203 C CA 0.728 59.794 59.018 0.080 0.000 1.735 203 C CB -0.871 26.916 27.740 0.078 0.000 1.992 203 C HN 0.406 nan 8.230 nan 0.000 0.493 204 V N 0.926 120.884 119.914 0.072 0.000 2.343 204 V HA -0.234 3.883 4.120 -0.005 0.000 0.247 204 V C 2.471 178.609 176.094 0.073 0.000 1.051 204 V CA 2.293 64.637 62.300 0.072 0.000 1.036 204 V CB -0.727 31.130 31.823 0.056 0.000 0.654 204 V HN 0.622 nan 8.190 nan 0.000 0.451 205 E N 0.265 120.498 120.200 0.056 0.000 2.077 205 E HA -0.216 4.131 4.350 -0.005 0.000 0.193 205 E C 2.214 178.854 176.600 0.067 0.000 0.989 205 E CA 1.358 57.787 56.400 0.047 0.000 0.800 205 E CB -0.224 29.486 29.700 0.016 0.000 0.746 205 E HN 0.563 nan 8.360 nan 0.000 0.452 206 A N 1.076 123.937 122.820 0.068 0.000 1.930 206 A HA -0.050 4.267 4.320 -0.005 0.000 0.217 206 A C 2.373 180.093 177.584 0.226 0.000 1.175 206 A CA 1.586 53.677 52.037 0.089 0.000 0.627 206 A CB -0.689 18.393 19.000 0.137 0.000 0.815 206 A HN 0.414 nan 8.150 nan 0.000 0.443 207 A N 0.049 122.998 122.820 0.216 0.000 1.883 207 A HA -0.193 4.124 4.320 -0.005 0.000 0.217 207 A C 2.116 179.811 177.584 0.185 0.000 1.186 207 A CA 1.900 54.076 52.037 0.231 0.000 0.624 207 A CB -0.452 18.640 19.000 0.153 0.000 0.822 207 A HN 0.535 nan 8.150 nan 0.000 0.444 208 K N -1.672 118.805 120.400 0.127 0.000 2.097 208 K HA -0.086 4.231 4.320 -0.005 0.000 0.205 208 K C 1.737 178.374 176.600 0.062 0.000 1.050 208 K CA 1.396 57.733 56.287 0.083 0.000 0.938 208 K CB -0.310 32.229 32.500 0.065 0.000 0.718 208 K HN 0.528 nan 8.250 nan 0.000 0.442 209 F N 0.390 120.291 119.950 -0.082 0.000 2.171 209 F HA -0.221 4.304 4.527 -0.003 0.000 0.300 209 F C 1.472 177.154 175.800 -0.196 0.000 1.090 209 F CA 1.426 59.309 58.000 -0.195 0.000 1.293 209 F CB -0.066 38.715 39.000 -0.366 0.000 1.013 209 F HN -0.012 nan 8.300 nan 0.000 0.486 210 Y N 0.010 120.347 120.300 0.062 0.000 2.546 210 Y HA 0.277 4.824 4.550 -0.006 0.000 0.287 210 Y C 1.976 177.842 175.900 -0.058 0.000 1.158 210 Y CA 0.454 58.547 58.100 -0.012 0.000 1.307 210 Y CB 0.075 38.622 38.460 0.145 0.000 1.036 210 Y HN 0.224 nan 8.280 nan 0.000 0.532 211 G N -1.369 107.471 108.800 0.066 0.000 2.370 211 G HA2 -0.023 3.934 3.960 -0.005 0.000 0.174 211 G HA3 -0.023 3.934 3.960 -0.005 0.000 0.174 211 G C 0.159 175.083 174.900 0.039 0.000 1.002 211 G CA -0.438 44.679 45.100 0.028 0.000 0.730 211 G HN 0.443 nan 8.290 nan 0.000 0.497 212 A N 1.092 123.952 122.820 0.067 0.000 2.488 212 A HA 0.588 4.905 4.320 -0.005 0.000 0.249 212 A C 1.550 179.154 177.584 0.034 0.000 1.083 212 A CA 1.586 53.656 52.037 0.056 0.000 0.768 212 A CB 0.290 19.336 19.000 0.075 0.000 1.017 212 A HN 1.329 nan 8.150 nan 0.000 0.496 213 T N -0.839 113.729 114.554 0.023 0.000 3.014 213 T HA 0.271 4.618 4.350 -0.005 0.000 0.250 213 T C -0.084 174.625 174.700 0.016 0.000 1.060 213 T CA 0.799 62.908 62.100 0.015 0.000 1.040 213 T CB -0.214 68.659 68.868 0.008 0.000 0.971 213 T HN 0.600 nan 8.240 nan 0.000 0.497 214 D N 0.201 120.613 120.400 0.020 0.000 2.756 214 D HA 0.585 5.222 4.640 -0.005 0.000 0.226 214 D C -1.328 174.986 176.300 0.022 0.000 1.186 214 D CA -0.624 53.386 54.000 0.017 0.000 0.845 214 D CB 1.826 42.632 40.800 0.010 0.000 1.610 214 D HN 0.024 nan 8.370 nan 0.000 0.465 215 I N 1.992 122.574 120.570 0.020 0.000 2.466 215 I HA 0.403 4.570 4.170 -0.005 0.000 0.289 215 I C -0.877 175.247 176.117 0.011 0.000 1.026 215 I CA -0.493 60.822 61.300 0.025 0.000 1.078 215 I CB 1.369 39.390 38.000 0.035 0.000 1.249 215 I HN 0.336 nan 8.210 nan 0.000 0.429 216 L N 5.543 126.767 121.223 0.001 0.000 2.346 216 L HA 0.526 4.863 4.340 -0.005 0.000 0.274 216 L C -0.178 176.678 176.870 -0.024 0.000 1.007 216 L CA -0.540 54.283 54.840 -0.028 0.000 0.818 216 L CB 2.570 44.587 42.059 -0.069 0.000 1.284 216 L HN 0.600 nan 8.230 nan 0.000 0.424 217 N N 0.176 118.864 118.700 -0.019 0.000 2.321 217 N HA 0.247 4.984 4.740 -0.005 0.000 0.299 217 N C 0.090 175.613 175.510 0.021 0.000 1.048 217 N CA -0.551 52.523 53.050 0.041 0.000 0.836 217 N CB 1.432 39.954 38.487 0.057 0.000 1.269 217 N HN 0.433 nan 8.380 nan 0.000 0.486 218 Y N 2.008 122.322 120.300 0.023 0.000 2.315 218 Y HA -0.122 4.425 4.550 -0.005 0.000 0.288 218 Y C 1.696 177.599 175.900 0.005 0.000 1.154 218 Y CA 1.190 59.304 58.100 0.023 0.000 1.229 218 Y CB 0.114 38.593 38.460 0.031 0.000 0.980 218 Y HN 0.557 nan 8.280 nan 0.000 0.540 219 K N -0.066 120.421 120.400 0.146 0.000 2.504 219 K HA -0.080 4.237 4.320 -0.005 0.000 0.195 219 K C 0.638 177.254 176.600 0.025 0.000 1.036 219 K CA 0.949 57.279 56.287 0.073 0.000 0.984 219 K CB -0.286 32.249 32.500 0.059 0.000 0.788 219 K HN 0.521 nan 8.250 nan 0.000 0.488 220 N N 0.265 118.971 118.700 0.011 0.000 2.230 220 N HA 0.076 4.813 4.740 -0.005 0.000 0.202 220 N C -0.028 175.456 175.510 -0.044 0.000 1.119 220 N CA -0.240 52.801 53.050 -0.015 0.000 0.851 220 N CB 1.022 39.502 38.487 -0.013 0.000 0.990 220 N HN 0.171 nan 8.380 nan 0.000 0.497 221 G N 0.222 108.983 108.800 -0.065 0.000 2.355 221 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.619 221 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.619 221 G C -1.361 173.473 174.900 -0.111 0.000 1.337 221 G CA -1.007 44.009 45.100 -0.140 0.000 0.993 221 G HN 0.177 nan 8.290 nan 0.000 0.599 222 H N 0.706 119.778 119.070 0.004 0.000 3.034 222 H HA 0.078 4.631 4.556 -0.005 0.000 0.324 222 H C 1.846 177.136 175.328 -0.063 0.000 1.015 222 H CA 0.148 56.194 56.048 -0.003 0.000 1.429 222 H CB 0.643 30.412 29.762 0.011 0.000 1.429 222 H HN 0.370 nan 8.280 nan 0.000 0.585 223 I N 3.763 124.324 120.570 -0.015 0.000 2.208 223 I HA -0.272 3.895 4.170 -0.005 0.000 0.245 223 I C 2.465 178.554 176.117 -0.047 0.000 1.097 223 I CA 0.848 62.060 61.300 -0.147 0.000 1.363 223 I CB -0.716 37.089 38.000 -0.325 0.000 1.051 223 I HN 0.371 nan 8.210 nan 0.000 0.413 224 V N 0.947 120.865 119.914 0.006 0.000 2.343 224 V HA -0.277 3.840 4.120 -0.005 0.000 0.247 224 V C 2.242 178.350 176.094 0.024 0.000 1.051 224 V CA 1.889 64.197 62.300 0.012 0.000 1.036 224 V CB -0.667 31.164 31.823 0.013 0.000 0.654 224 V HN 0.357 nan 8.190 nan 0.000 0.451 225 D N -0.358 120.075 120.400 0.055 0.000 2.117 225 D HA -0.184 4.453 4.640 -0.005 0.000 0.197 225 D C 2.350 178.662 176.300 0.021 0.000 0.987 225 D CA 1.321 55.351 54.000 0.051 0.000 0.829 225 D CB -0.188 40.664 40.800 0.087 0.000 0.961 225 D HN 0.543 nan 8.370 nan 0.000 0.460 226 Q N 0.326 120.129 119.800 0.005 0.000 2.096 226 Q HA -0.106 4.231 4.340 -0.005 0.000 0.204 226 Q C 2.474 178.467 176.000 -0.012 0.000 0.982 226 Q CA 0.895 56.690 55.803 -0.014 0.000 0.850 226 Q CB -0.009 28.706 28.738 -0.039 0.000 0.901 226 Q HN 0.159 nan 8.270 nan 0.000 0.422 227 V N 0.766 120.672 119.914 -0.015 0.000 2.343 227 V HA -0.260 3.857 4.120 -0.005 0.000 0.247 227 V C 2.224 178.319 176.094 0.001 0.000 1.051 227 V CA 1.349 63.644 62.300 -0.009 0.000 1.036 227 V CB -0.404 31.414 31.823 -0.009 0.000 0.654 227 V HN 0.424 nan 8.190 nan 0.000 0.451 228 M N -0.472 119.132 119.600 0.006 0.000 2.229 228 M HA -0.129 4.348 4.480 -0.005 0.000 0.264 228 M C 2.086 178.391 176.300 0.008 0.000 1.063 228 M CA 1.589 56.895 55.300 0.010 0.000 1.114 228 M CB -1.060 31.549 32.600 0.015 0.000 1.387 228 M HN 0.344 nan 8.290 nan 0.000 0.420 229 K N 0.202 120.606 120.400 0.006 0.000 2.025 229 K HA -0.030 4.287 4.320 -0.005 0.000 0.207 229 K C 2.052 178.654 176.600 0.002 0.000 1.049 229 K CA 0.971 57.261 56.287 0.004 0.000 0.933 229 K CB -0.244 32.258 32.500 0.003 0.000 0.714 229 K HN 0.266 nan 8.250 nan 0.000 0.438 230 L N 0.895 122.118 121.223 0.000 0.000 2.127 230 L HA -0.143 4.194 4.340 -0.005 0.000 0.211 230 L C 2.181 179.052 176.870 0.002 0.000 1.089 230 L CA 1.453 56.293 54.840 0.000 0.000 0.757 230 L CB -0.689 41.369 42.059 -0.002 0.000 0.899 230 L HN 0.372 nan 8.230 nan 0.000 0.434 231 T N -4.750 109.806 114.554 0.003 0.000 3.145 231 T HA 0.120 4.468 4.350 -0.005 0.000 0.255 231 T C 0.684 175.387 174.700 0.005 0.000 1.039 231 T CA -0.439 61.664 62.100 0.004 0.000 0.928 231 T CB -0.189 68.683 68.868 0.005 0.000 1.029 231 T HN 0.272 nan 8.240 nan 0.000 0.554 232 N N 1.590 120.293 118.700 0.005 0.000 2.727 232 N HA -0.197 4.540 4.740 -0.005 0.000 0.249 232 N C 1.102 176.616 175.510 0.006 0.000 1.048 232 N CA 1.100 54.153 53.050 0.005 0.000 0.714 232 N CB -1.640 36.849 38.487 0.004 0.000 0.959 232 N HN 1.039 nan 8.380 nan 0.000 0.544 233 G N -0.842 107.963 108.800 0.008 0.000 2.155 233 G HA2 -0.381 3.576 3.960 -0.005 0.000 0.257 233 G HA3 -0.381 3.576 3.960 -0.005 0.000 0.257 233 G C 0.886 175.792 174.900 0.010 0.000 0.983 233 G CA 1.044 46.150 45.100 0.009 0.000 0.676 233 G HN 0.571 nan 8.290 nan 0.000 0.528 234 K N 0.030 120.436 120.400 0.009 0.000 2.352 234 K HA 0.438 4.755 4.320 -0.005 0.000 0.194 234 K C 1.661 178.268 176.600 0.012 0.000 1.038 234 K CA 0.496 56.788 56.287 0.009 0.000 1.023 234 K CB 0.406 32.910 32.500 0.006 0.000 0.840 234 K HN 1.404 nan 8.250 nan 0.000 0.519 235 G N 1.298 110.106 108.800 0.013 0.000 2.693 235 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.226 235 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.226 235 G C -0.430 174.478 174.900 0.014 0.000 1.354 235 G CA -0.387 44.723 45.100 0.016 0.000 0.873 235 G HN 0.268 nan 8.290 nan 0.000 0.562 236 V N -3.291 116.634 119.914 0.018 0.000 2.914 236 V HA 0.780 4.897 4.120 -0.005 0.000 0.314 236 V C 0.853 176.960 176.094 0.020 0.000 1.084 236 V CA 0.252 62.562 62.300 0.016 0.000 0.963 236 V CB 2.003 33.836 31.823 0.016 0.000 1.025 236 V HN 0.708 nan 8.190 nan 0.000 0.432 237 D N 1.101 121.511 120.400 0.016 0.000 2.178 237 D HA 0.025 4.662 4.640 -0.005 0.000 0.202 237 D C 0.532 176.846 176.300 0.023 0.000 0.974 237 D CA 1.318 55.328 54.000 0.017 0.000 0.841 237 D CB 0.253 41.059 40.800 0.010 0.000 0.953 237 D HN 0.485 nan 8.370 nan 0.000 0.478 238 R N -0.247 120.266 120.500 0.022 0.000 2.740 238 R HA 0.583 4.920 4.340 -0.005 0.000 0.273 238 R C -1.012 175.304 176.300 0.028 0.000 0.998 238 R CA -0.752 55.363 56.100 0.025 0.000 0.900 238 R CB 2.476 32.785 30.300 0.016 0.000 1.223 238 R HN -0.229 nan 8.270 nan 0.000 0.466 239 V N 2.984 122.918 119.914 0.034 0.000 2.686 239 V HA 0.531 4.648 4.120 -0.005 0.000 0.306 239 V C -0.214 175.904 176.094 0.039 0.000 1.065 239 V CA -0.716 61.607 62.300 0.037 0.000 0.894 239 V CB 2.478 34.327 31.823 0.043 0.000 1.004 239 V HN 0.568 nan 8.190 nan 0.000 0.424 240 I N 4.948 125.542 120.570 0.041 0.000 2.355 240 I HA 0.439 4.606 4.170 -0.005 0.000 0.288 240 I C -0.251 175.900 176.117 0.057 0.000 0.999 240 I CA -0.368 60.958 61.300 0.043 0.000 1.163 240 I CB 1.739 39.762 38.000 0.038 0.000 1.316 240 I HN 0.488 nan 8.210 nan 0.000 0.454 241 M N 5.847 125.486 119.600 0.066 0.000 2.151 241 M HA 0.326 4.803 4.480 -0.005 0.000 0.349 241 M C 0.718 177.052 176.300 0.056 0.000 1.284 241 M CA 0.007 55.355 55.300 0.080 0.000 1.173 241 M CB 1.273 33.945 32.600 0.120 0.000 1.469 241 M HN 0.767 nan 8.290 nan 0.000 0.439 242 A N 2.710 125.562 122.820 0.053 0.000 2.108 242 A HA 0.628 4.945 4.320 -0.005 0.000 0.206 242 A C 0.880 178.479 177.584 0.025 0.000 1.212 242 A CA 0.483 52.542 52.037 0.037 0.000 0.843 242 A CB 0.461 19.491 19.000 0.050 0.000 0.902 242 A HN 0.776 nan 8.150 nan 0.000 0.477 243 G N -2.793 106.031 108.800 0.041 0.000 2.684 243 G HA2 0.635 4.592 3.960 -0.005 0.000 0.290 243 G HA3 0.635 4.592 3.960 -0.005 0.000 0.290 243 G C -0.072 174.862 174.900 0.056 0.000 1.425 243 G CA -0.140 44.982 45.100 0.037 0.000 0.822 243 G HN 1.658 nan 8.290 nan 0.000 0.482 244 G N -1.640 107.186 108.800 0.043 0.000 2.566 244 G HA2 0.473 4.430 3.960 -0.005 0.000 0.599 244 G HA3 0.473 4.430 3.960 -0.005 0.000 0.599 244 G C 0.450 175.390 174.900 0.066 0.000 1.292 244 G CA 0.067 45.193 45.100 0.043 0.000 0.922 244 G HN 1.893 nan 8.290 nan 0.000 0.514 245 G N -1.211 107.627 108.800 0.063 0.000 2.563 245 G HA2 0.603 4.560 3.960 -0.005 0.000 0.283 245 G HA3 0.603 4.560 3.960 -0.005 0.000 0.283 245 G C 1.577 176.571 174.900 0.157 0.000 1.309 245 G CA 1.063 46.218 45.100 0.092 0.000 1.022 245 G HN 2.110 nan 8.290 nan 0.000 0.501 246 S N -0.671 115.098 115.700 0.116 0.000 2.474 246 S HA -0.126 4.341 4.470 -0.005 0.000 0.235 246 S C 1.767 176.356 174.600 -0.017 0.000 0.997 246 S CA 1.549 59.751 58.200 0.004 0.000 0.949 246 S CB -0.149 63.004 63.200 -0.078 0.000 0.766 246 S HN 0.733 nan 8.310 nan 0.000 0.517 247 E N 2.547 122.761 120.200 0.023 0.000 2.338 247 E HA -0.144 4.203 4.350 -0.005 0.000 0.197 247 E C 1.721 178.350 176.600 0.050 0.000 1.007 247 E CA 1.456 57.869 56.400 0.022 0.000 0.849 247 E CB -1.471 28.249 29.700 0.033 0.000 0.774 247 E HN 0.769 nan 8.360 nan 0.000 0.506 248 T N -0.683 113.925 114.554 0.089 0.000 3.007 248 T HA -0.102 4.245 4.350 -0.005 0.000 0.270 248 T C 1.878 176.621 174.700 0.072 0.000 1.107 248 T CA 0.927 63.096 62.100 0.116 0.000 1.118 248 T CB -0.329 68.634 68.868 0.158 0.000 0.889 248 T HN 0.153 nan 8.240 nan 0.000 0.506 249 L N 1.476 122.714 121.223 0.025 0.000 2.056 249 L HA 0.115 4.452 4.340 -0.005 0.000 0.207 249 L C 2.697 179.546 176.870 -0.036 0.000 1.078 249 L CA 1.996 56.821 54.840 -0.026 0.000 0.749 249 L CB -1.203 40.788 42.059 -0.113 0.000 0.901 249 L HN 0.333 nan 8.230 nan 0.000 0.433 250 S N -1.154 114.526 115.700 -0.034 0.000 2.382 250 S HA -0.224 4.243 4.470 -0.005 0.000 0.228 250 S C 1.926 176.526 174.600 0.000 0.000 1.027 250 S CA 1.520 59.702 58.200 -0.030 0.000 0.991 250 S CB -0.216 62.968 63.200 -0.027 0.000 0.823 250 S HN 0.704 nan 8.310 nan 0.000 0.469 251 Q N 0.424 120.238 119.800 0.023 0.000 2.079 251 Q HA 0.003 4.340 4.340 -0.005 0.000 0.200 251 Q C 2.541 178.560 176.000 0.032 0.000 0.974 251 Q CA 1.399 57.222 55.803 0.034 0.000 0.840 251 Q CB -0.389 28.386 28.738 0.063 0.000 0.898 251 Q HN 0.669 nan 8.270 nan 0.000 0.430 252 A N 0.578 123.419 122.820 0.036 0.000 1.877 252 A HA -0.145 4.172 4.320 -0.005 0.000 0.216 252 A C 2.361 179.971 177.584 0.043 0.000 1.186 252 A CA 1.443 53.504 52.037 0.039 0.000 0.620 252 A CB -0.778 18.247 19.000 0.042 0.000 0.822 252 A HN 0.212 nan 8.150 nan 0.000 0.443 253 V N 0.068 120.003 119.914 0.035 0.000 2.407 253 V HA -0.202 3.915 4.120 -0.005 0.000 0.248 253 V C 2.691 178.832 176.094 0.079 0.000 1.055 253 V CA 2.272 64.612 62.300 0.068 0.000 1.049 253 V CB -0.714 31.129 31.823 0.034 0.000 0.662 253 V HN 0.553 nan 8.190 nan 0.000 0.455 254 S N 0.583 116.313 115.700 0.050 0.000 2.406 254 S HA -0.089 4.378 4.470 -0.005 0.000 0.228 254 S C 1.858 176.482 174.600 0.039 0.000 1.020 254 S CA 1.833 60.059 58.200 0.043 0.000 0.965 254 S CB -0.217 62.997 63.200 0.023 0.000 0.798 254 S HN 0.789 nan 8.310 nan 0.000 0.488 255 M N -0.114 119.507 119.600 0.036 0.000 2.510 255 M HA 0.326 4.803 4.480 -0.005 0.000 0.256 255 M C 0.681 177.002 176.300 0.035 0.000 1.132 255 M CA 0.291 55.609 55.300 0.030 0.000 1.105 255 M CB -0.095 32.518 32.600 0.020 0.000 1.375 255 M HN -0.005 nan 8.290 nan 0.000 0.477 256 V N 3.063 123.006 119.914 0.048 0.000 2.732 256 V HA 0.209 4.326 4.120 -0.005 0.000 0.297 256 V C 0.018 176.145 176.094 0.054 0.000 1.060 256 V CA -0.489 61.842 62.300 0.052 0.000 1.038 256 V CB 1.126 32.989 31.823 0.067 0.000 1.003 256 V HN 0.399 nan 8.190 nan 0.000 0.481 257 K N 5.823 126.249 120.400 0.044 0.000 2.138 257 K HA 0.350 4.667 4.320 -0.005 0.000 0.251 257 K C -2.500 174.128 176.600 0.047 0.000 1.015 257 K CA -1.341 54.969 56.287 0.038 0.000 0.917 257 K CB 0.122 32.637 32.500 0.024 0.000 1.021 257 K HN 0.474 nan 8.250 nan 0.000 0.485 258 P HA -0.010 nan 4.420 nan 0.000 0.268 258 P C 0.345 177.670 177.300 0.042 0.000 1.204 258 P CA 0.700 63.827 63.100 0.044 0.000 0.768 258 P CB 0.644 32.360 31.700 0.028 0.000 0.842 259 G N 1.628 110.472 108.800 0.074 0.000 2.179 259 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.260 259 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.260 259 G C 0.625 175.555 174.900 0.050 0.000 0.977 259 G CA -0.110 45.019 45.100 0.049 0.000 0.641 259 G HN 0.876 nan 8.290 nan 0.000 0.533 260 G N -0.817 108.020 108.800 0.063 0.000 2.557 260 G HA2 0.673 4.630 3.960 -0.005 0.000 0.292 260 G HA3 0.673 4.630 3.960 -0.005 0.000 0.292 260 G C -0.241 174.703 174.900 0.074 0.000 1.237 260 G CA -0.651 44.483 45.100 0.057 0.000 0.978 260 G HN 0.718 nan 8.290 nan 0.000 0.498 261 I N -0.207 120.400 120.570 0.062 0.000 2.533 261 I HA 0.341 4.508 4.170 -0.005 0.000 0.290 261 I C -0.795 175.357 176.117 0.058 0.000 1.056 261 I CA -0.521 60.819 61.300 0.065 0.000 1.057 261 I CB 2.436 40.465 38.000 0.048 0.000 1.240 261 I HN 0.177 nan 8.210 nan 0.000 0.423 262 I N 4.187 124.797 120.570 0.066 0.000 2.339 262 I HA 0.267 4.434 4.170 -0.005 0.000 0.290 262 I C 0.011 176.155 176.117 0.045 0.000 0.994 262 I CA -0.234 61.098 61.300 0.055 0.000 1.191 262 I CB 1.853 39.887 38.000 0.056 0.000 1.343 262 I HN 0.458 nan 8.210 nan 0.000 0.458 263 S N 5.487 121.210 115.700 0.037 0.000 2.474 263 S HA 0.377 4.844 4.470 -0.005 0.000 0.321 263 S C -0.644 173.981 174.600 0.043 0.000 1.080 263 S CA -0.649 57.567 58.200 0.026 0.000 1.106 263 S CB 0.617 63.819 63.200 0.003 0.000 0.984 263 S HN 0.633 nan 8.310 nan 0.000 0.464 264 N N 3.959 122.692 118.700 0.055 0.000 2.419 264 N HA 0.488 5.225 4.740 -0.005 0.000 0.277 264 N C 0.429 175.981 175.510 0.070 0.000 1.006 264 N CA -0.526 52.573 53.050 0.082 0.000 0.923 264 N CB 0.704 39.270 38.487 0.131 0.000 1.140 264 N HN 0.716 nan 8.380 nan 0.000 0.488 265 I N -0.955 119.647 120.570 0.054 0.000 4.310 265 I HA 0.412 4.579 4.170 -0.005 0.000 0.328 265 I C -0.192 175.932 176.117 0.012 0.000 1.406 265 I CA -0.576 60.755 61.300 0.051 0.000 1.174 265 I CB -0.013 38.028 38.000 0.069 0.000 1.279 265 I HN 0.276 nan 8.210 nan 0.000 0.471 266 N N 2.316 120.990 118.700 -0.044 0.000 2.422 266 N HA 0.020 4.757 4.740 -0.005 0.000 0.264 266 N C -0.862 174.523 175.510 -0.210 0.000 1.063 266 N CA -0.264 52.688 53.050 -0.164 0.000 0.959 266 N CB 0.561 38.850 38.487 -0.329 0.000 1.087 266 N HN 0.255 nan 8.380 nan 0.000 0.483 267 Y N 6.530 126.693 120.300 -0.228 0.000 2.644 267 Y HA 0.112 4.659 4.550 -0.005 0.000 0.354 267 Y C 0.653 176.361 175.900 -0.320 0.000 1.166 267 Y CA -0.386 57.602 58.100 -0.186 0.000 1.591 267 Y CB -0.805 37.605 38.460 -0.084 0.000 1.346 267 Y HN 0.550 nan 8.280 nan 0.000 0.497 268 H N 2.993 122.185 119.070 0.204 0.000 1.942 268 H HA 0.399 4.952 4.556 -0.005 0.000 0.268 268 H C 1.362 176.700 175.328 0.017 0.000 1.730 268 H CA 1.122 57.194 56.048 0.041 0.000 1.421 268 H CB -0.159 29.623 29.762 0.033 0.000 1.749 268 H HN 0.734 nan 8.280 nan 0.000 0.620 269 G N -0.853 108.058 108.800 0.184 0.000 2.955 269 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.230 269 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.230 269 G C 0.705 175.626 174.900 0.035 0.000 1.587 269 G CA 0.868 46.026 45.100 0.097 0.000 1.216 269 G HN 0.910 nan 8.290 nan 0.000 0.527 270 S N -1.242 114.450 115.700 -0.013 0.000 4.150 270 S HA 0.057 4.524 4.470 -0.005 0.000 0.541 270 S C 1.759 176.379 174.600 0.033 0.000 1.860 270 S CA 3.661 61.872 58.200 0.019 0.000 4.226 270 S CB -1.439 61.774 63.200 0.023 0.000 0.445 270 S HN 2.914 nan 8.310 nan 0.000 0.470 271 G N 1.224 110.040 108.800 0.028 0.000 5.542 271 G HA2 0.381 4.338 3.960 -0.005 0.000 0.207 271 G HA3 0.381 4.338 3.960 -0.005 0.000 0.207 271 G C -1.302 173.605 174.900 0.011 0.000 0.764 271 G CA 0.358 45.470 45.100 0.020 0.000 0.692 271 G HN 0.522 nan 8.290 nan 0.000 0.330 272 D N 1.168 121.573 120.400 0.008 0.000 2.505 272 D HA 0.552 5.189 4.640 -0.005 0.000 0.249 272 D C 0.421 176.705 176.300 -0.028 0.000 1.082 272 D CA -0.183 53.814 54.000 -0.005 0.000 0.839 272 D CB 2.195 42.997 40.800 0.004 0.000 1.317 272 D HN 0.276 nan 8.370 nan 0.000 0.497 273 A N 2.680 125.478 122.820 -0.037 0.000 2.546 273 A HA 0.153 4.470 4.320 -0.005 0.000 0.243 273 A C 0.301 177.828 177.584 -0.094 0.000 1.063 273 A CA 0.125 52.126 52.037 -0.059 0.000 0.757 273 A CB -0.039 18.931 19.000 -0.050 0.000 0.991 273 A HN 0.582 nan 8.150 nan 0.000 0.503 274 L N 3.743 124.888 121.223 -0.131 0.000 2.312 274 L HA 0.296 4.633 4.340 -0.005 0.000 0.287 274 L C -0.491 176.282 176.870 -0.161 0.000 1.091 274 L CA 0.112 54.839 54.840 -0.189 0.000 0.846 274 L CB -0.038 41.875 42.059 -0.244 0.000 1.219 274 L HN 0.574 nan 8.230 nan 0.000 0.439 275 L N 4.740 125.876 121.223 -0.144 0.000 2.329 275 L HA 0.548 4.885 4.340 -0.005 0.000 0.279 275 L C -0.266 176.502 176.870 -0.171 0.000 1.014 275 L CA -0.476 54.281 54.840 -0.138 0.000 0.814 275 L CB 2.353 44.356 42.059 -0.092 0.000 1.257 275 L HN 0.441 nan 8.230 nan 0.000 0.424 276 I N 4.858 125.292 120.570 -0.226 0.000 2.312 276 I HA 0.271 4.438 4.170 -0.005 0.000 0.290 276 I C -1.877 174.141 176.117 -0.165 0.000 1.008 276 I CA -1.785 59.330 61.300 -0.308 0.000 1.226 276 I CB 1.497 39.107 38.000 -0.651 0.000 1.371 276 I HN 0.366 nan 8.210 nan 0.000 0.468 277 P HA 0.113 nan 4.420 nan 0.000 0.270 277 P C 0.403 177.757 177.300 0.091 0.000 1.242 277 P CA -0.216 62.885 63.100 0.002 0.000 0.768 277 P CB 1.114 32.820 31.700 0.009 0.000 0.820 278 R N 2.922 123.482 120.500 0.100 0.000 2.094 278 R HA -0.127 4.210 4.340 -0.005 0.000 0.239 278 R C 1.648 178.042 176.300 0.157 0.000 1.137 278 R CA 1.919 58.121 56.100 0.171 0.000 0.943 278 R CB -0.657 29.710 30.300 0.111 0.000 0.850 278 R HN 0.233 nan 8.270 nan 0.000 0.433 279 V N 1.167 121.137 119.914 0.094 0.000 2.255 279 V HA -0.239 3.878 4.120 -0.005 0.000 0.247 279 V C 2.051 178.197 176.094 0.086 0.000 1.051 279 V CA 2.252 64.593 62.300 0.069 0.000 1.018 279 V CB -0.566 31.282 31.823 0.043 0.000 0.641 279 V HN 0.383 nan 8.190 nan 0.000 0.445 280 E N -1.245 119.014 120.200 0.099 0.000 2.265 280 E HA -0.221 4.126 4.350 -0.005 0.000 0.196 280 E C 1.620 178.332 176.600 0.187 0.000 0.996 280 E CA 0.923 57.389 56.400 0.109 0.000 0.832 280 E CB -0.276 29.476 29.700 0.088 0.000 0.756 280 E HN 0.781 nan 8.360 nan 0.000 0.491 281 W N 0.547 121.844 121.300 -0.006 0.000 3.345 281 W HA 0.244 4.901 4.660 -0.005 0.000 0.282 281 W C 0.903 177.416 176.519 -0.009 0.000 1.302 281 W CA 0.763 58.104 57.345 -0.007 0.000 1.724 281 W CB -0.051 29.401 29.460 -0.014 0.000 1.104 281 W HN 0.121 nan 8.180 nan 0.000 0.694 282 G N 0.559 109.372 108.800 0.022 0.000 2.198 282 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.260 282 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.260 282 G C 0.782 175.601 174.900 -0.135 0.000 1.025 282 G CA -0.081 44.965 45.100 -0.090 0.000 0.769 282 G HN 0.582 nan 8.290 nan 0.000 0.507 283 C N -2.389 116.892 119.300 -0.032 0.000 4.358 283 C HA 0.031 4.488 4.460 -0.005 0.000 0.287 283 C C 2.450 177.342 174.990 -0.164 0.000 1.414 283 C CA 1.536 60.542 59.018 -0.019 0.000 1.949 283 C CB -1.651 26.068 27.740 -0.035 0.000 1.274 283 C HN 2.770 nan 8.230 nan 0.000 0.793 284 G N -1.261 107.221 108.800 -0.530 0.000 2.132 284 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.234 284 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.234 284 G C 0.105 174.464 174.900 -0.901 0.000 0.989 284 G CA 0.489 44.837 45.100 -1.252 0.000 0.676 284 G HN 0.706 nan 8.290 nan 0.000 0.522 285 M N -0.281 118.939 119.600 -0.633 0.000 2.504 285 M HA 0.450 4.927 4.480 -0.005 0.000 0.370 285 M C 1.576 177.664 176.300 -0.354 0.000 1.110 285 M CA 0.591 55.619 55.300 -0.452 0.000 0.938 285 M CB 1.154 33.597 32.600 -0.262 0.000 1.460 285 M HN 0.415 nan 8.290 nan 0.000 0.535 286 A N -1.130 121.459 122.820 -0.386 0.000 2.379 286 A HA 0.173 4.490 4.320 -0.005 0.000 0.236 286 A C 0.109 177.683 177.584 -0.017 0.000 1.272 286 A CA 0.016 51.965 52.037 -0.146 0.000 0.886 286 A CB -0.842 18.087 19.000 -0.119 0.000 0.962 286 A HN 0.715 nan 8.150 nan 0.000 0.504 287 H N -0.610 118.351 119.070 -0.181 0.000 2.741 287 H HA -0.154 4.400 4.556 -0.003 0.000 0.305 287 H C -0.160 175.157 175.328 -0.018 0.000 1.169 287 H CA 1.344 57.339 56.048 -0.088 0.000 1.144 287 H CB -1.575 28.154 29.762 -0.054 0.000 1.397 287 H HN 0.555 nan 8.280 nan 0.000 0.409 288 K N 1.386 121.828 120.400 0.071 0.000 2.229 288 K HA 0.166 4.483 4.320 -0.005 0.000 0.247 288 K C 0.036 176.804 176.600 0.280 0.000 1.117 288 K CA -0.223 56.179 56.287 0.192 0.000 1.036 288 K CB 0.762 33.430 32.500 0.280 0.000 1.654 288 K HN 0.154 nan 8.250 nan 0.000 0.405 289 T N 3.008 117.674 114.554 0.187 0.000 2.928 289 T HA 0.137 4.484 4.350 -0.005 0.000 0.305 289 T C 0.507 175.296 174.700 0.149 0.000 1.035 289 T CA 0.190 62.392 62.100 0.169 0.000 1.145 289 T CB 0.408 69.346 68.868 0.117 0.000 0.963 289 T HN 0.317 nan 8.240 nan 0.000 0.545 290 I N 3.759 124.410 120.570 0.135 0.000 2.389 290 I HA 0.407 4.574 4.170 -0.005 0.000 0.288 290 I C 0.337 176.486 176.117 0.053 0.000 0.999 290 I CA -0.714 60.629 61.300 0.073 0.000 1.129 290 I CB 1.291 39.302 38.000 0.019 0.000 1.288 290 I HN 0.434 nan 8.210 nan 0.000 0.444 291 K N 3.930 124.357 120.400 0.045 0.000 2.346 291 K HA 0.920 5.237 4.320 -0.005 0.000 0.238 291 K C -0.464 176.161 176.600 0.041 0.000 1.039 291 K CA -1.158 55.153 56.287 0.041 0.000 0.861 291 K CB 2.620 35.141 32.500 0.035 0.000 1.278 291 K HN 0.762 nan 8.250 nan 0.000 0.460 292 G N -0.254 108.577 108.800 0.052 0.000 2.174 292 G HA2 0.474 4.431 3.960 -0.005 0.000 0.312 292 G HA3 0.474 4.431 3.960 -0.005 0.000 0.312 292 G C -1.252 173.715 174.900 0.111 0.000 1.663 292 G CA -0.453 44.690 45.100 0.072 0.000 0.920 292 G HN 0.738 nan 8.290 nan 0.000 0.664 293 G N 0.288 109.185 108.800 0.161 0.000 2.720 293 G HA2 0.678 4.635 3.960 -0.005 0.000 0.295 293 G HA3 0.678 4.635 3.960 -0.005 0.000 0.295 293 G C -0.959 174.082 174.900 0.235 0.000 1.437 293 G CA -0.863 44.386 45.100 0.248 0.000 0.886 293 G HN 1.314 nan 8.290 nan 0.000 0.509 294 L N 1.874 123.175 121.223 0.129 0.000 2.514 294 L HA 0.382 4.719 4.340 -0.005 0.000 0.280 294 L C 1.436 178.242 176.870 -0.107 0.000 1.223 294 L CA -0.852 53.971 54.840 -0.029 0.000 0.864 294 L CB -0.005 41.997 42.059 -0.094 0.000 1.118 294 L HN 0.845 nan 8.230 nan 0.000 0.494 295 C N 4.407 123.610 119.300 -0.162 0.000 2.665 295 C HA 0.362 4.819 4.460 -0.005 0.000 0.416 295 C C -2.002 172.796 174.990 -0.320 0.000 1.305 295 C CA -1.386 57.468 59.018 -0.273 0.000 1.903 295 C CB -0.645 27.003 27.740 -0.153 0.000 2.704 295 C HN 0.763 nan 8.230 nan 0.000 0.629 296 P HA 0.522 nan 4.420 nan 0.000 0.274 296 P C 0.431 177.685 177.300 -0.077 0.000 1.231 296 P CA 0.694 63.667 63.100 -0.210 0.000 0.790 296 P CB 0.759 32.359 31.700 -0.167 0.000 0.951 297 G N -0.341 108.465 108.800 0.009 0.000 3.166 297 G HA2 0.705 4.662 3.960 -0.005 0.000 0.267 297 G HA3 0.705 4.662 3.960 -0.005 0.000 0.267 297 G C -0.431 174.605 174.900 0.226 0.000 1.256 297 G CA -0.578 44.569 45.100 0.079 0.000 0.859 297 G HN 0.790 nan 8.290 nan 0.000 0.590 298 G N -1.331 107.631 108.800 0.271 0.000 2.730 298 G HA2 -0.063 3.894 3.960 -0.005 0.000 0.686 298 G HA3 -0.063 3.894 3.960 -0.005 0.000 0.686 298 G C 0.758 175.761 174.900 0.172 0.000 1.343 298 G CA 0.632 45.965 45.100 0.387 0.000 0.826 298 G HN 0.939 nan 8.290 nan 0.000 0.582 299 R N 0.077 120.630 120.500 0.089 0.000 2.096 299 R HA -0.124 4.213 4.340 -0.005 0.000 0.240 299 R C 2.741 179.062 176.300 0.034 0.000 1.139 299 R CA 2.444 58.576 56.100 0.054 0.000 0.952 299 R CB -0.344 29.985 30.300 0.048 0.000 0.854 299 R HN 0.782 nan 8.270 nan 0.000 0.436 300 L N 1.106 122.316 121.223 -0.021 0.000 2.012 300 L HA -0.161 4.176 4.340 -0.005 0.000 0.210 300 L C 2.498 179.390 176.870 0.036 0.000 1.073 300 L CA 2.001 56.836 54.840 -0.008 0.000 0.748 300 L CB -0.643 41.384 42.059 -0.053 0.000 0.891 300 L HN 0.132 nan 8.230 nan 0.000 0.431 301 R N 0.144 120.679 120.500 0.059 0.000 2.081 301 R HA -0.075 4.262 4.340 -0.005 0.000 0.235 301 R C 2.130 178.461 176.300 0.052 0.000 1.131 301 R CA 1.804 57.943 56.100 0.065 0.000 0.960 301 R CB -0.995 29.350 30.300 0.075 0.000 0.856 301 R HN 0.483 nan 8.270 nan 0.000 0.436 302 A N 0.552 123.404 122.820 0.054 0.000 1.902 302 A HA -0.144 4.173 4.320 -0.005 0.000 0.217 302 A C 1.986 179.594 177.584 0.041 0.000 1.181 302 A CA 1.688 53.749 52.037 0.042 0.000 0.623 302 A CB -0.469 18.562 19.000 0.051 0.000 0.818 302 A HN 0.556 nan 8.150 nan 0.000 0.443 303 E N -0.712 119.519 120.200 0.051 0.000 2.106 303 E HA -0.136 4.211 4.350 -0.005 0.000 0.192 303 E C 2.082 178.714 176.600 0.053 0.000 0.984 303 E CA 1.266 57.697 56.400 0.051 0.000 0.806 303 E CB -0.256 29.477 29.700 0.055 0.000 0.750 303 E HN 0.659 nan 8.360 nan 0.000 0.458 304 M N 0.471 120.107 119.600 0.060 0.000 2.132 304 M HA -0.138 4.339 4.480 -0.005 0.000 0.263 304 M C 2.300 178.653 176.300 0.087 0.000 1.065 304 M CA 1.317 56.665 55.300 0.080 0.000 1.122 304 M CB -0.163 32.486 32.600 0.082 0.000 1.365 304 M HN 0.107 nan 8.290 nan 0.000 0.411 305 L N -0.687 120.572 121.223 0.060 0.000 2.056 305 L HA -0.182 4.155 4.340 -0.005 0.000 0.207 305 L C 2.707 179.588 176.870 0.018 0.000 1.078 305 L CA 1.142 56.001 54.840 0.032 0.000 0.749 305 L CB -0.736 41.299 42.059 -0.039 0.000 0.901 305 L HN 0.334 nan 8.230 nan 0.000 0.433 306 R N 0.544 121.051 120.500 0.012 0.000 2.083 306 R HA -0.207 4.130 4.340 -0.005 0.000 0.237 306 R C 1.738 178.029 176.300 -0.015 0.000 1.137 306 R CA 2.194 58.292 56.100 -0.003 0.000 0.951 306 R CB -0.232 30.070 30.300 0.003 0.000 0.851 306 R HN 0.305 nan 8.270 nan 0.000 0.434 307 D N 0.253 120.658 120.400 0.008 0.000 2.178 307 D HA -0.154 4.483 4.640 -0.005 0.000 0.201 307 D C 1.927 178.264 176.300 0.062 0.000 0.980 307 D CA 1.264 55.254 54.000 -0.018 0.000 0.842 307 D CB -0.120 40.740 40.800 0.100 0.000 0.948 307 D HN 0.354 nan 8.370 nan 0.000 0.472 308 M N -0.143 119.540 119.600 0.138 0.000 2.175 308 M HA -0.115 4.362 4.480 -0.005 0.000 0.264 308 M C 2.126 178.513 176.300 0.143 0.000 1.063 308 M CA 0.777 56.198 55.300 0.201 0.000 1.119 308 M CB 0.046 32.776 32.600 0.216 0.000 1.377 308 M HN -0.085 nan 8.290 nan 0.000 0.415 309 V N -0.476 119.477 119.914 0.065 0.000 2.358 309 V HA -0.193 3.925 4.120 -0.005 0.000 0.246 309 V C 2.302 178.397 176.094 0.001 0.000 1.047 309 V CA 1.401 63.727 62.300 0.043 0.000 1.035 309 V CB -0.581 31.248 31.823 0.010 0.000 0.658 309 V HN 0.262 nan 8.190 nan 0.000 0.452 310 V N -1.169 118.684 119.914 -0.101 0.000 2.469 310 V HA -0.240 3.877 4.120 -0.005 0.000 0.251 310 V C 1.906 177.865 176.094 -0.225 0.000 1.064 310 V CA 1.759 63.923 62.300 -0.226 0.000 1.066 310 V CB -0.749 30.816 31.823 -0.429 0.000 0.667 310 V HN 0.603 nan 8.190 nan 0.000 0.461 311 Y N 0.071 120.402 120.300 0.051 0.000 2.495 311 Y HA 0.259 4.807 4.550 -0.004 0.000 0.293 311 Y C 1.144 177.078 175.900 0.057 0.000 1.186 311 Y CA -0.929 57.200 58.100 0.049 0.000 1.266 311 Y CB -1.615 36.873 38.460 0.047 0.000 1.101 311 Y HN 0.443 nan 8.280 nan 0.000 0.517 312 N N -0.292 118.506 118.700 0.163 0.000 2.721 312 N HA -0.248 4.489 4.740 -0.005 0.000 0.249 312 N C 0.840 176.442 175.510 0.153 0.000 1.072 312 N CA 0.123 53.258 53.050 0.141 0.000 0.710 312 N CB -0.283 38.276 38.487 0.120 0.000 0.993 312 N HN 0.172 nan 8.380 nan 0.000 0.547 313 R N -0.028 120.578 120.500 0.177 0.000 2.189 313 R HA 0.179 4.516 4.340 -0.005 0.000 0.218 313 R C 0.683 177.095 176.300 0.188 0.000 1.074 313 R CA 0.619 56.819 56.100 0.167 0.000 0.991 313 R CB 0.106 30.520 30.300 0.189 0.000 0.883 313 R HN 0.314 nan 8.270 nan 0.000 0.457 314 V N 0.754 120.800 119.914 0.220 0.000 2.969 314 V HA 0.239 4.356 4.120 -0.005 0.000 0.304 314 V C -1.863 174.399 176.094 0.280 0.000 1.192 314 V CA -1.077 61.394 62.300 0.285 0.000 0.962 314 V CB 2.635 34.669 31.823 0.351 0.000 1.045 314 V HN -0.028 nan 8.190 nan 0.000 0.428 315 D N 5.216 125.856 120.400 0.400 0.000 2.443 315 D HA 0.318 4.955 4.640 -0.005 0.000 0.221 315 D C 0.917 177.450 176.300 0.388 0.000 1.097 315 D CA -0.135 54.079 54.000 0.357 0.000 0.865 315 D CB 1.352 42.411 40.800 0.431 0.000 1.034 315 D HN 0.587 nan 8.370 nan 0.000 0.511 316 L N 2.538 123.895 121.223 0.224 0.000 2.478 316 L HA -0.096 4.241 4.340 -0.005 0.000 0.223 316 L C 2.361 179.303 176.870 0.120 0.000 1.140 316 L CA 0.413 55.355 54.840 0.170 0.000 0.842 316 L CB -0.271 41.824 42.059 0.061 0.000 0.953 316 L HN 0.347 nan 8.230 nan 0.000 0.452 317 S N -0.515 115.228 115.700 0.073 0.000 2.442 317 S HA -0.140 4.327 4.470 -0.005 0.000 0.236 317 S C 1.804 176.382 174.600 -0.038 0.000 1.007 317 S CA 0.629 58.830 58.200 0.001 0.000 0.965 317 S CB -0.195 62.989 63.200 -0.028 0.000 0.773 317 S HN 0.312 nan 8.310 nan 0.000 0.504 318 K N 1.446 121.815 120.400 -0.052 0.000 2.439 318 K HA 0.224 4.541 4.320 -0.005 0.000 0.197 318 K C 1.787 178.403 176.600 0.026 0.000 1.041 318 K CA 0.410 56.611 56.287 -0.142 0.000 0.970 318 K CB -0.638 31.595 32.500 -0.445 0.000 0.773 318 K HN 0.481 nan 8.250 nan 0.000 0.479 319 L N 0.700 121.987 121.223 0.107 0.000 2.240 319 L HA -0.012 4.325 4.340 -0.005 0.000 0.211 319 L C 0.567 177.462 176.870 0.042 0.000 1.106 319 L CA 0.254 55.151 54.840 0.096 0.000 0.793 319 L CB -0.075 42.030 42.059 0.077 0.000 0.927 319 L HN -0.215 nan 8.230 nan 0.000 0.446 320 V N 0.615 120.537 119.914 0.013 0.000 2.372 320 V HA 0.046 4.163 4.120 -0.005 0.000 0.261 320 V C 1.289 177.377 176.094 -0.010 0.000 1.055 320 V CA 0.369 62.667 62.300 -0.003 0.000 0.930 320 V CB 0.696 32.501 31.823 -0.029 0.000 1.031 320 V HN 0.362 nan 8.190 nan 0.000 0.479 321 T N 0.400 114.985 114.554 0.052 0.000 3.014 321 T HA 0.185 4.532 4.350 -0.005 0.000 0.250 321 T C 0.405 175.050 174.700 -0.092 0.000 1.060 321 T CA 0.304 62.427 62.100 0.038 0.000 1.040 321 T CB 0.029 69.006 68.868 0.182 0.000 0.971 321 T HN 0.624 nan 8.240 nan 0.000 0.497 322 H N -0.148 118.824 119.070 -0.164 0.000 2.759 322 H HA 0.731 5.284 4.556 -0.005 0.000 0.354 322 H C -1.397 173.692 175.328 -0.397 0.000 1.074 322 H CA -0.847 55.012 56.048 -0.314 0.000 1.226 322 H CB 2.102 31.669 29.762 -0.325 0.000 1.648 322 H HN 0.032 nan 8.280 nan 0.000 0.529 323 V N 4.025 123.691 119.914 -0.412 0.000 2.531 323 V HA 0.378 4.495 4.120 -0.005 0.000 0.301 323 V C -1.052 174.777 176.094 -0.443 0.000 1.034 323 V CA -0.772 61.323 62.300 -0.342 0.000 0.865 323 V CB 0.731 32.445 31.823 -0.182 0.000 0.995 323 V HN 0.630 nan 8.190 nan 0.000 0.424 324 Y N 2.308 122.546 120.300 -0.104 0.000 2.659 324 Y HA 0.755 5.303 4.550 -0.005 0.000 0.333 324 Y C -0.013 175.719 175.900 -0.279 0.000 1.064 324 Y CA -1.049 56.963 58.100 -0.148 0.000 1.141 324 Y CB 1.694 40.067 38.460 -0.146 0.000 1.316 324 Y HN 0.637 nan 8.280 nan 0.000 0.509 325 H N -0.762 118.211 119.070 -0.162 0.000 2.768 325 H HA 0.638 5.191 4.556 -0.005 0.000 0.371 325 H C -0.215 175.055 175.328 -0.097 0.000 1.151 325 H CA -0.599 55.370 56.048 -0.132 0.000 1.165 325 H CB 1.910 31.604 29.762 -0.112 0.000 1.722 325 H HN 0.865 nan 8.280 nan 0.000 0.543 326 G N 0.658 109.485 108.800 0.045 0.000 2.777 326 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.686 326 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.686 326 G C 0.153 175.100 174.900 0.077 0.000 1.177 326 G CA -0.412 44.746 45.100 0.097 0.000 0.775 326 G HN 0.500 nan 8.290 nan 0.000 0.613 327 F N 0.805 120.797 119.950 0.069 0.000 2.161 327 F HA -0.074 4.451 4.527 -0.005 0.000 0.300 327 F C 2.629 178.496 175.800 0.112 0.000 1.089 327 F CA 1.957 60.024 58.000 0.112 0.000 1.282 327 F CB 0.036 39.072 39.000 0.060 0.000 1.010 327 F HN 0.643 nan 8.300 nan 0.000 0.485 328 D N -1.410 119.088 120.400 0.164 0.000 2.370 328 D HA -0.161 4.476 4.640 -0.005 0.000 0.256 328 D C 0.946 177.121 176.300 -0.207 0.000 1.197 328 D CA 0.920 54.905 54.000 -0.025 0.000 0.922 328 D CB -0.873 39.862 40.800 -0.108 0.000 0.911 328 D HN 0.442 nan 8.370 nan 0.000 0.517 329 H N -0.729 118.302 119.070 -0.064 0.000 3.233 329 H HA 0.266 4.819 4.556 -0.005 0.000 0.263 329 H C 1.885 177.040 175.328 -0.287 0.000 1.168 329 H CA -0.260 55.667 56.048 -0.201 0.000 1.159 329 H CB 0.975 30.639 29.762 -0.165 0.000 1.593 329 H HN 0.136 nan 8.280 nan 0.000 0.580 330 I N 0.962 121.394 120.570 -0.229 0.000 2.252 330 I HA -0.229 3.938 4.170 -0.005 0.000 0.245 330 I C 2.620 178.314 176.117 -0.706 0.000 1.102 330 I CA 1.394 62.374 61.300 -0.534 0.000 1.385 330 I CB 0.034 37.630 38.000 -0.674 0.000 1.064 330 I HN 0.251 nan 8.210 nan 0.000 0.414 331 E N 1.378 121.087 120.200 -0.817 0.000 2.031 331 E HA -0.318 4.029 4.350 -0.005 0.000 0.193 331 E C 2.129 178.511 176.600 -0.363 0.000 0.994 331 E CA 1.753 57.653 56.400 -0.833 0.000 0.800 331 E CB -0.118 29.189 29.700 -0.654 0.000 0.752 331 E HN 0.451 nan 8.360 nan 0.000 0.447 332 E N 0.002 120.008 120.200 -0.324 0.000 2.058 332 E HA -0.255 4.092 4.350 -0.005 0.000 0.194 332 E C 1.956 178.422 176.600 -0.224 0.000 0.997 332 E CA 1.286 57.526 56.400 -0.266 0.000 0.801 332 E CB -0.256 29.224 29.700 -0.367 0.000 0.746 332 E HN 0.359 nan 8.360 nan 0.000 0.450 333 A N 0.897 123.570 122.820 -0.244 0.000 1.933 333 A HA -0.153 4.164 4.320 -0.005 0.000 0.218 333 A C 2.133 179.671 177.584 -0.077 0.000 1.175 333 A CA 1.328 53.308 52.037 -0.094 0.000 0.628 333 A CB -0.589 18.398 19.000 -0.022 0.000 0.814 333 A HN 0.405 nan 8.150 nan 0.000 0.444 334 L N -0.312 120.840 121.223 -0.119 0.000 2.072 334 L HA -0.004 4.333 4.340 -0.005 0.000 0.205 334 L C 2.147 179.039 176.870 0.036 0.000 1.079 334 L CA 1.495 56.333 54.840 -0.004 0.000 0.752 334 L CB -0.448 41.645 42.059 0.057 0.000 0.906 334 L HN 0.384 nan 8.230 nan 0.000 0.436 335 L N -1.210 120.015 121.223 0.003 0.000 2.275 335 L HA -0.179 4.158 4.340 -0.005 0.000 0.215 335 L C 2.371 179.216 176.870 -0.043 0.000 1.119 335 L CA 0.476 55.315 54.840 -0.001 0.000 0.790 335 L CB -0.539 41.512 42.059 -0.014 0.000 0.919 335 L HN 0.328 nan 8.230 nan 0.000 0.443 336 L N -0.600 120.592 121.223 -0.051 0.000 2.141 336 L HA -0.159 4.178 4.340 -0.005 0.000 0.209 336 L C 2.395 179.223 176.870 -0.071 0.000 1.094 336 L CA 1.638 56.439 54.840 -0.065 0.000 0.763 336 L CB -0.287 41.731 42.059 -0.069 0.000 0.908 336 L HN 0.190 nan 8.230 nan 0.000 0.437 337 M N -0.930 118.641 119.600 -0.048 0.000 2.394 337 M HA -0.145 4.332 4.480 -0.005 0.000 0.264 337 M C 2.126 178.388 176.300 -0.062 0.000 1.073 337 M CA 1.194 56.466 55.300 -0.046 0.000 1.111 337 M CB -0.875 31.717 32.600 -0.013 0.000 1.401 337 M HN 0.309 nan 8.290 nan 0.000 0.448 338 K N 0.637 120.997 120.400 -0.068 0.000 2.044 338 K HA -0.128 4.189 4.320 -0.005 0.000 0.204 338 K C 1.027 177.542 176.600 -0.143 0.000 1.049 338 K CA 1.496 57.700 56.287 -0.139 0.000 0.945 338 K CB 0.150 32.510 32.500 -0.233 0.000 0.724 338 K HN 0.083 nan 8.250 nan 0.000 0.440 339 D N 1.037 121.369 120.400 -0.113 0.000 2.269 339 D HA -0.043 4.594 4.640 -0.005 0.000 0.208 339 D C -0.438 175.818 176.300 -0.072 0.000 0.963 339 D CA 0.683 54.627 54.000 -0.092 0.000 0.864 339 D CB 0.054 40.810 40.800 -0.072 0.000 0.936 339 D HN 0.160 nan 8.370 nan 0.000 0.505 340 K N 0.756 121.113 120.400 -0.071 0.000 3.730 340 K HA -0.148 4.169 4.320 -0.005 0.000 0.276 340 K C -2.345 174.231 176.600 -0.039 0.000 0.904 340 K CA 0.042 56.295 56.287 -0.057 0.000 0.741 340 K CB -1.311 31.156 32.500 -0.055 0.000 1.542 340 K HN 0.336 nan 8.250 nan 0.000 0.446 341 P HA -0.101 nan 4.420 nan 0.000 0.270 341 P C 0.462 177.765 177.300 0.005 0.000 1.223 341 P CA 0.017 63.111 63.100 -0.010 0.000 0.785 341 P CB 0.691 32.392 31.700 0.002 0.000 0.923 342 K N 1.128 121.538 120.400 0.017 0.000 2.360 342 K HA -0.131 4.186 4.320 -0.005 0.000 0.201 342 K C 0.720 177.345 176.600 0.042 0.000 1.046 342 K CA 1.534 57.836 56.287 0.025 0.000 0.945 342 K CB -0.442 32.071 32.500 0.023 0.000 0.750 342 K HN 0.405 nan 8.250 nan 0.000 0.464 343 D N 0.806 121.245 120.400 0.064 0.000 2.340 343 D HA 0.009 4.646 4.640 -0.005 0.000 0.217 343 D C 0.162 176.568 176.300 0.177 0.000 1.081 343 D CA -0.324 53.738 54.000 0.102 0.000 0.842 343 D CB 0.064 40.933 40.800 0.115 0.000 0.934 343 D HN 0.196 nan 8.370 nan 0.000 0.511 344 L N 0.353 121.636 121.223 0.100 0.000 2.317 344 L HA 0.427 4.764 4.340 -0.005 0.000 0.281 344 L C 0.110 177.000 176.870 0.034 0.000 1.024 344 L CA -0.577 54.294 54.840 0.051 0.000 0.810 344 L CB 1.806 43.778 42.059 -0.145 0.000 1.240 344 L HN -0.180 nan 8.230 nan 0.000 0.427 345 I N 1.488 122.089 120.570 0.051 0.000 4.083 345 I HA 0.287 4.454 4.170 -0.005 0.000 0.240 345 I C 0.064 176.192 176.117 0.017 0.000 1.088 345 I CA -0.350 60.975 61.300 0.042 0.000 1.651 345 I CB 0.222 38.260 38.000 0.064 0.000 1.573 345 I HN 0.419 nan 8.210 nan 0.000 0.451 346 K N 1.366 121.782 120.400 0.026 0.000 2.426 346 K HA 0.725 5.042 4.320 -0.005 0.000 0.251 346 K C -1.333 175.271 176.600 0.007 0.000 0.941 346 K CA -0.511 55.778 56.287 0.003 0.000 0.808 346 K CB 2.529 35.030 32.500 0.002 0.000 1.265 346 K HN 0.199 nan 8.250 nan 0.000 0.432 347 A N 1.559 124.372 122.820 -0.012 0.000 2.355 347 A HA 0.726 5.043 4.320 -0.005 0.000 0.317 347 A C -0.965 176.617 177.584 -0.003 0.000 1.094 347 A CA -0.661 51.376 52.037 -0.000 0.000 0.764 347 A CB 1.209 20.223 19.000 0.023 0.000 1.230 347 A HN 0.300 nan 8.150 nan 0.000 0.448 348 V N 2.244 122.140 119.914 -0.030 0.000 2.604 348 V HA 0.475 4.592 4.120 -0.005 0.000 0.305 348 V C -0.572 175.481 176.094 -0.067 0.000 1.043 348 V CA -0.538 61.732 62.300 -0.050 0.000 0.888 348 V CB 1.910 33.688 31.823 -0.075 0.000 0.995 348 V HN 0.665 nan 8.190 nan 0.000 0.429 349 V N 5.964 125.832 119.914 -0.076 0.000 2.357 349 V HA 0.471 4.588 4.120 -0.005 0.000 0.284 349 V C -0.089 175.873 176.094 -0.219 0.000 1.018 349 V CA -0.360 61.870 62.300 -0.116 0.000 0.841 349 V CB 1.525 33.285 31.823 -0.105 0.000 0.991 349 V HN 0.653 nan 8.190 nan 0.000 0.437 350 I N 6.030 126.380 120.570 -0.367 0.000 2.325 350 I HA 0.244 4.411 4.170 -0.005 0.000 0.291 350 I C 0.014 175.942 176.117 -0.314 0.000 1.019 350 I CA -0.389 60.679 61.300 -0.387 0.000 1.302 350 I CB 1.094 38.745 38.000 -0.582 0.000 1.401 350 I HN 0.333 nan 8.210 nan 0.000 0.485 351 L N 0.000 121.073 121.223 -0.249 0.000 2.949 351 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 351 L CA 0.000 54.690 54.840 -0.250 0.000 0.813 351 L CB 0.000 41.811 42.059 -0.413 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502