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 3k92_1_F DATA FIRST_RESID 14 DATA SEQUENCE ALNLFLSTQT IIKEALRKLG YPGDMYELMK EPQRMLTVRI PVKMDNGSVK DATA SEQUENCE VFTGYRSQHN DAVGPTKGGV RFHPEVNEEK VKALSIWMTL KCGIANLPYG DATA SEQUENCE GGKGGIICDP RTMSFGELER LSRGYVRAIS QIVGPTKDIP APDVYTNSQI DATA SEQUENCE MAWMMDEYSR LREFDSPGFI TGKPLVLGGS QGRETATAQG VTICIEEAVK DATA SEQUENCE KKGIKLQNAR IIIQGFGNAG SFLAKFMHDA GAKVIGISDA NGGLYNPDGL DATA SEQUENCE DIPYLLXXXX XXXXXXXXXX XXITNEELLE KDCDILVPAA ISNQITAKNA DATA SEQUENCE HNIQASIVVE RANGPTTIDA TKILNERGVL LVPDILASAG GVTVSYFEWV DATA SEQUENCE QNNQGYYWSE EEVAEKLRSV MVSSFETIYQ TAATHKVDMR LAAYMTGIRK DATA SEQUENCE SAEASRFRGW V 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.584 177.584 -0.001 0.000 1.274 14 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 14 A CB 0.000 19.004 19.000 0.007 0.000 0.831 15 L N -1.358 119.876 121.223 0.018 0.000 2.406 15 L HA 0.269 4.609 4.340 -0.000 0.000 0.228 15 L C -0.109 176.784 176.870 0.037 0.000 1.081 15 L CA 0.164 55.017 54.840 0.022 0.000 1.089 15 L CB 0.458 42.529 42.059 0.019 0.000 2.191 15 L HN 0.651 nan 8.230 nan 0.000 0.520 16 N N 1.744 120.471 118.700 0.044 0.000 3.131 16 N HA 0.102 4.842 4.740 -0.000 0.000 0.312 16 N C 0.966 176.526 175.510 0.085 0.000 1.433 16 N CA -0.085 53.002 53.050 0.062 0.000 1.141 16 N CB 1.575 40.088 38.487 0.045 0.000 1.431 16 N HN 0.106 nan 8.380 nan 0.000 0.523 17 L N 0.570 121.850 121.223 0.096 0.000 2.021 17 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 17 L C 1.851 178.851 176.870 0.217 0.000 1.074 17 L CA 1.784 56.706 54.840 0.138 0.000 0.760 17 L CB -0.629 41.490 42.059 0.100 0.000 0.889 17 L HN 0.310 nan 8.230 nan 0.000 0.433 18 F N -1.481 118.486 119.950 0.029 0.000 2.102 18 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 18 F C 2.264 178.066 175.800 0.004 0.000 1.105 18 F CA 1.185 59.189 58.000 0.007 0.000 1.239 18 F CB -0.026 38.965 39.000 -0.015 0.000 0.991 18 F HN 0.221 nan 8.300 nan 0.000 0.474 19 L N -0.006 121.200 121.223 -0.028 0.000 2.017 19 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 19 L C 2.597 179.410 176.870 -0.095 0.000 1.073 19 L CA 2.211 56.975 54.840 -0.128 0.000 0.745 19 L CB -1.351 40.687 42.059 -0.037 0.000 0.894 19 L HN 0.221 nan 8.230 nan 0.000 0.432 20 S N -1.815 113.877 115.700 -0.013 0.000 2.382 20 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 20 S C 2.116 176.710 174.600 -0.010 0.000 1.027 20 S CA 1.864 60.072 58.200 0.014 0.000 0.991 20 S CB -0.525 62.718 63.200 0.071 0.000 0.823 20 S HN 0.778 nan 8.310 nan 0.000 0.469 21 T N -0.228 114.319 114.554 -0.012 0.000 2.857 21 T HA -0.027 4.322 4.350 -0.000 0.000 0.266 21 T C 1.819 176.363 174.700 -0.260 0.000 1.048 21 T CA 1.211 63.211 62.100 -0.166 0.000 1.139 21 T CB -0.483 68.277 68.868 -0.180 0.000 0.874 21 T HN 0.536 nan 8.240 nan 0.000 0.455 22 Q N 0.386 120.042 119.800 -0.240 0.000 2.096 22 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 22 Q C 2.612 178.579 176.000 -0.055 0.000 0.982 22 Q CA 2.116 57.819 55.803 -0.167 0.000 0.850 22 Q CB -0.579 28.001 28.738 -0.264 0.000 0.901 22 Q HN 0.575 nan 8.270 nan 0.000 0.422 23 T N 1.591 116.083 114.554 -0.103 0.000 2.635 23 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 23 T C 1.898 176.533 174.700 -0.110 0.000 1.040 23 T CA 1.290 63.327 62.100 -0.105 0.000 1.156 23 T CB -0.322 68.503 68.868 -0.073 0.000 0.863 23 T HN 0.226 nan 8.240 nan 0.000 0.430 24 I N 0.714 121.203 120.570 -0.135 0.000 2.151 24 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 24 I C 2.296 178.309 176.117 -0.173 0.000 1.080 24 I CA 1.132 62.326 61.300 -0.177 0.000 1.339 24 I CB -0.456 37.285 38.000 -0.431 0.000 1.039 24 I HN 0.198 nan 8.210 nan 0.000 0.409 25 I N 0.861 121.318 120.570 -0.189 0.000 2.179 25 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 25 I C 2.524 178.645 176.117 0.007 0.000 1.088 25 I CA 1.547 62.791 61.300 -0.093 0.000 1.357 25 I CB -1.233 36.736 38.000 -0.051 0.000 1.051 25 I HN 0.280 nan 8.210 nan 0.000 0.409 26 K N 0.568 120.954 120.400 -0.023 0.000 2.044 26 K HA -0.276 4.044 4.320 -0.000 0.000 0.210 26 K C 2.118 178.634 176.600 -0.139 0.000 1.049 26 K CA 2.002 58.147 56.287 -0.236 0.000 0.927 26 K CB -0.007 32.164 32.500 -0.548 0.000 0.713 26 K HN 0.061 nan 8.250 nan 0.000 0.443 27 E N 0.426 120.566 120.200 -0.100 0.000 2.072 27 E HA -0.087 4.262 4.350 -0.000 0.000 0.191 27 E C 1.632 178.216 176.600 -0.026 0.000 0.985 27 E CA 1.570 57.935 56.400 -0.058 0.000 0.801 27 E CB -0.305 29.375 29.700 -0.033 0.000 0.750 27 E HN 0.378 nan 8.360 nan 0.000 0.452 28 A N 0.555 123.370 122.820 -0.008 0.000 1.902 28 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 28 A C 2.393 179.988 177.584 0.019 0.000 1.181 28 A CA 1.454 53.494 52.037 0.005 0.000 0.623 28 A CB -0.798 18.218 19.000 0.028 0.000 0.818 28 A HN 0.341 nan 8.150 nan 0.000 0.443 29 L N -1.249 119.999 121.223 0.041 0.000 2.083 29 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 29 L C 2.806 179.760 176.870 0.140 0.000 1.083 29 L CA 1.462 56.376 54.840 0.124 0.000 0.752 29 L CB -0.407 41.715 42.059 0.104 0.000 0.899 29 L HN 0.427 nan 8.230 nan 0.000 0.433 30 R N 0.416 120.942 120.500 0.044 0.000 2.073 30 R HA -0.217 4.123 4.340 -0.000 0.000 0.234 30 R C 2.319 178.624 176.300 0.007 0.000 1.134 30 R CA 1.654 57.764 56.100 0.017 0.000 0.952 30 R CB -0.010 30.274 30.300 -0.027 0.000 0.850 30 R HN 0.048 nan 8.270 nan 0.000 0.433 31 K N 0.071 120.462 120.400 -0.014 0.000 2.147 31 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 31 K C 1.749 178.307 176.600 -0.069 0.000 1.049 31 K CA 0.760 57.021 56.287 -0.043 0.000 0.936 31 K CB -0.075 32.372 32.500 -0.090 0.000 0.722 31 K HN 0.072 nan 8.250 nan 0.000 0.446 32 L N -0.420 120.775 121.223 -0.046 0.000 2.275 32 L HA 0.043 4.383 4.340 -0.000 0.000 0.215 32 L C 1.330 178.137 176.870 -0.105 0.000 1.119 32 L CA 1.953 56.778 54.840 -0.025 0.000 0.790 32 L CB -1.071 41.094 42.059 0.177 0.000 0.919 32 L HN 0.547 nan 8.230 nan 0.000 0.443 33 G N -2.459 106.298 108.800 -0.073 0.000 2.130 33 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 33 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 33 G C -0.009 174.760 174.900 -0.217 0.000 0.999 33 G CA -0.241 44.779 45.100 -0.133 0.000 0.686 33 G HN 0.269 nan 8.290 nan 0.000 0.515 34 Y N 1.134 121.429 120.300 -0.008 0.000 2.309 34 Y HA 0.484 5.034 4.550 -0.000 0.000 0.327 34 Y C -0.903 174.997 175.900 0.001 0.000 1.172 34 Y CA -1.663 56.434 58.100 -0.005 0.000 1.280 34 Y CB 0.606 39.067 38.460 0.002 0.000 1.234 34 Y HN 0.075 nan 8.280 nan 0.000 0.512 35 P HA 0.064 nan 4.420 nan 0.000 0.274 35 P C 0.789 178.163 177.300 0.124 0.000 1.260 35 P CA -0.059 63.101 63.100 0.099 0.000 0.793 35 P CB 0.593 32.336 31.700 0.072 0.000 1.048 36 G N 0.382 109.236 108.800 0.090 0.000 2.471 36 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 36 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 36 G C 0.920 175.903 174.900 0.139 0.000 1.125 36 G CA 0.727 45.893 45.100 0.111 0.000 0.775 36 G HN 0.619 nan 8.290 nan 0.000 0.548 37 D N 0.696 121.156 120.400 0.100 0.000 2.178 37 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 37 D C 2.087 178.426 176.300 0.066 0.000 0.980 37 D CA 0.859 54.905 54.000 0.078 0.000 0.842 37 D CB -0.508 40.329 40.800 0.061 0.000 0.948 37 D HN 0.269 nan 8.370 nan 0.000 0.472 38 M N -0.498 119.148 119.600 0.076 0.000 2.213 38 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 38 M C 1.903 178.217 176.300 0.024 0.000 1.062 38 M CA 1.164 56.471 55.300 0.011 0.000 1.105 38 M CB -0.677 31.884 32.600 -0.066 0.000 1.385 38 M HN 0.227 nan 8.290 nan 0.000 0.417 39 Y N -0.004 120.282 120.300 -0.024 0.000 2.365 39 Y HA -0.023 4.527 4.550 -0.000 0.000 0.293 39 Y C 1.850 177.739 175.900 -0.019 0.000 1.119 39 Y CA 1.193 59.275 58.100 -0.031 0.000 1.203 39 Y CB -0.053 38.388 38.460 -0.031 0.000 1.026 39 Y HN 0.202 nan 8.280 nan 0.000 0.549 40 E N 0.846 120.996 120.200 -0.083 0.000 2.085 40 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 40 E C 2.273 178.775 176.600 -0.163 0.000 0.994 40 E CA 1.139 57.449 56.400 -0.149 0.000 0.801 40 E CB -0.647 29.046 29.700 -0.013 0.000 0.743 40 E HN 0.493 nan 8.360 nan 0.000 0.453 41 L N 0.140 121.305 121.223 -0.097 0.000 2.056 41 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 41 L C 1.906 178.723 176.870 -0.088 0.000 1.078 41 L CA 1.348 56.149 54.840 -0.064 0.000 0.749 41 L CB -0.226 41.829 42.059 -0.007 0.000 0.901 41 L HN 0.141 nan 8.230 nan 0.000 0.433 42 M N -0.024 119.505 119.600 -0.119 0.000 2.541 42 M HA -0.058 4.421 4.480 -0.000 0.000 0.252 42 M C 1.921 178.203 176.300 -0.031 0.000 1.125 42 M CA 0.699 55.985 55.300 -0.023 0.000 1.091 42 M CB -0.667 31.929 32.600 -0.006 0.000 1.420 42 M HN 0.337 nan 8.290 nan 0.000 0.486 43 K N 0.391 120.586 120.400 -0.343 0.000 2.288 43 K HA -0.004 4.316 4.320 -0.000 0.000 0.201 43 K C 0.441 176.985 176.600 -0.093 0.000 1.048 43 K CA 0.911 56.936 56.287 -0.436 0.000 0.956 43 K CB 0.349 32.319 32.500 -0.884 0.000 0.746 43 K HN 0.062 nan 8.250 nan 0.000 0.461 44 E N 1.182 121.396 120.200 0.023 0.000 2.317 44 E HA 0.364 4.714 4.350 -0.000 0.000 0.270 44 E C -2.824 173.877 176.600 0.168 0.000 0.885 44 E CA -3.089 53.402 56.400 0.152 0.000 0.760 44 E CB 1.915 31.664 29.700 0.081 0.000 1.227 44 E HN -0.114 nan 8.360 nan 0.000 0.434 45 P HA 0.072 nan 4.420 nan 0.000 0.271 45 P C 0.157 177.480 177.300 0.039 0.000 1.216 45 P CA 0.071 63.264 63.100 0.155 0.000 0.776 45 P CB 0.778 32.536 31.700 0.096 0.000 0.881 46 Q N 1.165 120.958 119.800 -0.013 0.000 2.118 46 Q HA -0.191 4.149 4.340 -0.000 0.000 0.211 46 Q C 0.134 176.108 176.000 -0.044 0.000 0.998 46 Q CA 1.764 57.528 55.803 -0.064 0.000 0.872 46 Q CB 0.051 28.735 28.738 -0.090 0.000 0.925 46 Q HN 0.455 nan 8.270 nan 0.000 0.414 47 R N -0.887 119.604 120.500 -0.014 0.000 2.673 47 R HA 0.488 4.828 4.340 -0.000 0.000 0.281 47 R C -1.469 174.839 176.300 0.014 0.000 0.991 47 R CA -0.593 55.504 56.100 -0.005 0.000 0.896 47 R CB 1.753 32.050 30.300 -0.005 0.000 1.201 47 R HN -0.028 nan 8.270 nan 0.000 0.457 48 M N 3.512 123.121 119.600 0.015 0.000 2.263 48 M HA 0.438 4.918 4.480 -0.000 0.000 0.295 48 M C -2.048 174.281 176.300 0.049 0.000 1.028 48 M CA -0.585 54.733 55.300 0.030 0.000 0.921 48 M CB 1.754 34.358 32.600 0.007 0.000 1.601 48 M HN 0.580 nan 8.290 nan 0.000 0.440 49 L N 4.477 125.746 121.223 0.078 0.000 2.356 49 L HA 0.730 5.070 4.340 -0.000 0.000 0.277 49 L C -1.266 175.681 176.870 0.128 0.000 0.996 49 L CA -0.137 54.746 54.840 0.073 0.000 0.822 49 L CB 2.137 44.219 42.059 0.039 0.000 1.256 49 L HN 0.786 nan 8.230 nan 0.000 0.413 50 T N 4.119 118.735 114.554 0.105 0.000 2.829 50 T HA 0.606 4.955 4.350 -0.000 0.000 0.280 50 T C -0.388 174.304 174.700 -0.013 0.000 0.999 50 T CA -0.445 61.696 62.100 0.068 0.000 0.983 50 T CB 1.909 70.859 68.868 0.137 0.000 0.968 50 T HN 0.450 nan 8.240 nan 0.000 0.446 51 V N 1.024 120.897 119.914 -0.067 0.000 2.914 51 V HA 0.743 4.863 4.120 -0.000 0.000 0.314 51 V C -0.739 175.323 176.094 -0.053 0.000 1.084 51 V CA -1.356 60.919 62.300 -0.042 0.000 0.963 51 V CB 2.089 33.896 31.823 -0.026 0.000 1.025 51 V HN 0.745 nan 8.190 nan 0.000 0.432 52 R N 2.631 123.117 120.500 -0.024 0.000 2.437 52 R HA 0.720 5.060 4.340 -0.000 0.000 0.310 52 R C -1.430 174.882 176.300 0.020 0.000 0.955 52 R CA -0.537 55.558 56.100 -0.008 0.000 0.851 52 R CB 2.183 32.473 30.300 -0.017 0.000 1.161 52 R HN 0.794 nan 8.270 nan 0.000 0.446 53 I N 4.561 125.169 120.570 0.063 0.000 2.448 53 I HA 0.287 4.457 4.170 -0.000 0.000 0.281 53 I C -2.305 173.891 176.117 0.132 0.000 1.027 53 I CA -2.341 59.010 61.300 0.086 0.000 1.111 53 I CB 2.110 40.169 38.000 0.099 0.000 1.236 53 I HN 0.205 nan 8.210 nan 0.000 0.452 54 P HA 0.336 nan 4.420 nan 0.000 0.279 54 P C -0.796 176.560 177.300 0.093 0.000 1.239 54 P CA -0.357 62.788 63.100 0.075 0.000 0.789 54 P CB 1.578 33.294 31.700 0.027 0.000 0.933 55 V N 3.133 123.123 119.914 0.126 0.000 2.733 55 V HA 0.280 4.400 4.120 -0.000 0.000 0.306 55 V C -0.013 176.131 176.094 0.082 0.000 1.084 55 V CA -0.860 61.506 62.300 0.110 0.000 0.905 55 V CB 2.523 34.457 31.823 0.185 0.000 1.010 55 V HN 0.399 nan 8.190 nan 0.000 0.424 56 K N 4.412 124.833 120.400 0.034 0.000 2.297 56 K HA 0.461 4.780 4.320 -0.000 0.000 0.286 56 K C -0.555 176.058 176.600 0.022 0.000 1.053 56 K CA -0.398 55.899 56.287 0.018 0.000 0.940 56 K CB 0.976 33.474 32.500 -0.003 0.000 1.019 56 K HN 0.467 nan 8.250 nan 0.000 0.475 57 M N 2.285 121.899 119.600 0.024 0.000 2.444 57 M HA 0.108 4.588 4.480 -0.000 0.000 0.319 57 M C 1.049 177.352 176.300 0.006 0.000 1.183 57 M CA -0.471 54.844 55.300 0.026 0.000 1.032 57 M CB 0.555 33.173 32.600 0.030 0.000 1.569 57 M HN 0.421 nan 8.290 nan 0.000 0.468 58 D N 1.362 121.764 120.400 0.002 0.000 2.158 58 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 58 D C 1.174 177.469 176.300 -0.008 0.000 0.995 58 D CA 1.491 55.488 54.000 -0.006 0.000 0.846 58 D CB -0.210 40.585 40.800 -0.009 0.000 0.941 58 D HN 0.644 nan 8.370 nan 0.000 0.456 59 N N -0.514 118.182 118.700 -0.007 0.000 2.449 59 N HA 0.044 4.784 4.740 -0.000 0.000 0.191 59 N C 1.320 176.824 175.510 -0.010 0.000 1.161 59 N CA 1.055 54.099 53.050 -0.009 0.000 0.863 59 N CB 0.297 38.777 38.487 -0.011 0.000 0.980 59 N HN 0.192 nan 8.380 nan 0.000 0.458 60 G N -0.676 108.119 108.800 -0.008 0.000 2.258 60 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.233 60 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.233 60 G C 0.222 175.116 174.900 -0.010 0.000 1.006 60 G CA 0.323 45.418 45.100 -0.009 0.000 0.620 60 G HN 0.883 nan 8.290 nan 0.000 0.511 61 S N -0.386 115.307 115.700 -0.011 0.000 2.600 61 S HA 0.618 5.088 4.470 -0.000 0.000 0.265 61 S C 0.097 174.691 174.600 -0.010 0.000 1.325 61 S CA 0.069 58.260 58.200 -0.015 0.000 1.002 61 S CB 2.205 65.392 63.200 -0.022 0.000 0.921 61 S HN 1.112 nan 8.310 nan 0.000 0.554 62 V N 2.105 122.009 119.914 -0.017 0.000 2.357 62 V HA 0.473 4.593 4.120 -0.000 0.000 0.284 62 V C 0.110 176.182 176.094 -0.036 0.000 1.018 62 V CA -0.666 61.627 62.300 -0.011 0.000 0.841 62 V CB 1.041 32.858 31.823 -0.010 0.000 0.991 62 V HN 0.961 nan 8.190 nan 0.000 0.437 63 K N 4.091 124.470 120.400 -0.035 0.000 2.185 63 K HA 0.697 5.017 4.320 -0.000 0.000 0.269 63 K C -1.212 175.287 176.600 -0.168 0.000 0.987 63 K CA -0.510 55.681 56.287 -0.160 0.000 0.865 63 K CB 1.809 34.162 32.500 -0.246 0.000 1.090 63 K HN 0.468 nan 8.250 nan 0.000 0.450 64 V N 5.712 125.476 119.914 -0.251 0.000 2.347 64 V HA 0.379 4.499 4.120 -0.000 0.000 0.280 64 V C -0.651 175.285 176.094 -0.263 0.000 1.021 64 V CA -0.695 61.521 62.300 -0.140 0.000 0.847 64 V CB 0.268 32.042 31.823 -0.082 0.000 0.990 64 V HN 0.597 nan 8.190 nan 0.000 0.444 65 F N 1.685 121.592 119.950 -0.071 0.000 2.399 65 F HA 0.573 5.100 4.527 -0.000 0.000 0.328 65 F C 0.951 176.686 175.800 -0.108 0.000 1.084 65 F CA -0.495 57.449 58.000 -0.093 0.000 1.053 65 F CB 1.442 40.370 39.000 -0.120 0.000 1.209 65 F HN 0.295 nan 8.300 nan 0.000 0.502 66 T N 1.173 115.754 114.554 0.044 0.000 2.795 66 T HA 0.647 4.997 4.350 -0.000 0.000 0.282 66 T C 0.119 174.676 174.700 -0.240 0.000 0.980 66 T CA -0.674 61.342 62.100 -0.140 0.000 1.012 66 T CB 1.190 69.944 68.868 -0.190 0.000 0.936 66 T HN 0.845 nan 8.240 nan 0.000 0.457 67 G N 1.617 110.231 108.800 -0.309 0.000 2.533 67 G HA2 0.716 4.676 3.960 -0.000 0.000 0.304 67 G HA3 0.716 4.676 3.960 -0.000 0.000 0.304 67 G C -2.059 172.656 174.900 -0.308 0.000 1.263 67 G CA -0.606 44.397 45.100 -0.160 0.000 0.964 67 G HN 0.567 nan 8.290 nan 0.000 0.479 68 Y N -0.718 119.753 120.300 0.285 0.000 2.562 68 Y HA 0.782 5.331 4.550 -0.000 0.000 0.345 68 Y C 0.015 176.059 175.900 0.239 0.000 1.045 68 Y CA -1.106 57.107 58.100 0.189 0.000 1.028 68 Y CB 2.945 41.468 38.460 0.106 0.000 1.297 68 Y HN 0.596 nan 8.280 nan 0.000 0.463 69 R N 1.105 121.786 120.500 0.303 0.000 2.515 69 R HA 0.587 4.927 4.340 -0.000 0.000 0.291 69 R C -1.607 174.766 176.300 0.122 0.000 1.046 69 R CA -0.491 55.731 56.100 0.203 0.000 0.914 69 R CB 1.810 32.182 30.300 0.120 0.000 1.191 69 R HN 0.600 nan 8.270 nan 0.000 0.435 70 S N 3.177 118.931 115.700 0.089 0.000 2.449 70 S HA 0.453 4.923 4.470 -0.000 0.000 0.310 70 S C -1.139 173.493 174.600 0.053 0.000 1.096 70 S CA -0.563 57.665 58.200 0.047 0.000 1.095 70 S CB 0.790 63.990 63.200 0.000 0.000 1.007 70 S HN 0.604 nan 8.310 nan 0.000 0.474 71 Q N 3.884 123.716 119.800 0.053 0.000 2.413 71 Q HA 0.252 4.592 4.340 -0.000 0.000 0.258 71 Q C 0.632 176.679 176.000 0.078 0.000 1.037 71 Q CA -0.630 55.205 55.803 0.053 0.000 0.764 71 Q CB 1.251 30.008 28.738 0.030 0.000 1.217 71 Q HN 0.901 nan 8.270 nan 0.000 0.490 72 H N 2.966 122.036 119.070 0.001 0.000 2.276 72 H HA 0.033 4.589 4.556 -0.000 0.000 0.301 72 H C -0.058 175.283 175.328 0.022 0.000 1.073 72 H CA 1.013 57.064 56.048 0.004 0.000 1.311 72 H CB 0.794 30.555 29.762 -0.002 0.000 1.379 72 H HN 0.497 nan 8.280 nan 0.000 0.494 73 N N 0.358 118.933 118.700 -0.208 0.000 2.493 73 N HA -0.032 4.708 4.740 -0.000 0.000 0.279 73 N C -1.704 173.808 175.510 0.004 0.000 1.082 73 N CA -0.162 52.776 53.050 -0.186 0.000 0.963 73 N CB 1.819 40.049 38.487 -0.429 0.000 1.627 73 N HN 0.416 nan 8.380 nan 0.000 0.499 74 D N 2.306 122.786 120.400 0.133 0.000 2.538 74 D HA 0.232 4.872 4.640 -0.000 0.000 0.231 74 D C 1.140 177.552 176.300 0.187 0.000 1.229 74 D CA -0.299 53.787 54.000 0.144 0.000 0.828 74 D CB 0.213 41.092 40.800 0.131 0.000 1.035 74 D HN 0.439 nan 8.370 nan 0.000 0.495 75 A N 0.141 123.029 122.820 0.113 0.000 1.940 75 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 75 A C 2.039 179.554 177.584 -0.114 0.000 1.176 75 A CA 1.480 53.391 52.037 -0.209 0.000 0.631 75 A CB -0.435 18.264 19.000 -0.501 0.000 0.814 75 A HN 0.228 nan 8.150 nan 0.000 0.446 76 V N -1.981 117.911 119.914 -0.037 0.000 3.174 76 V HA 0.420 4.540 4.120 -0.000 0.000 0.254 76 V C 1.157 177.274 176.094 0.038 0.000 1.120 76 V CA 1.055 63.346 62.300 -0.014 0.000 1.114 76 V CB -0.179 31.637 31.823 -0.011 0.000 0.756 76 V HN 0.905 nan 8.190 nan 0.000 0.467 77 G N -0.298 108.546 108.800 0.074 0.000 2.315 77 G HA2 0.296 4.256 3.960 -0.000 0.000 0.294 77 G HA3 0.296 4.256 3.960 -0.000 0.000 0.294 77 G C -3.369 171.599 174.900 0.114 0.000 1.300 77 G CA -0.684 44.489 45.100 0.122 0.000 0.843 77 G HN -0.129 nan 8.290 nan 0.000 0.527 78 P HA 0.281 nan 4.420 nan 0.000 0.272 78 P C 0.607 177.850 177.300 -0.095 0.000 1.230 78 P CA 0.178 63.291 63.100 0.022 0.000 0.788 78 P CB 0.426 32.128 31.700 0.003 0.000 0.949 79 T N -0.947 113.540 114.554 -0.112 0.000 2.882 79 T HA 0.446 4.796 4.350 -0.000 0.000 0.287 79 T C -0.058 174.438 174.700 -0.340 0.000 1.014 79 T CA -0.432 61.577 62.100 -0.153 0.000 1.049 79 T CB 0.641 69.477 68.868 -0.054 0.000 1.001 79 T HN 0.222 nan 8.240 nan 0.000 0.525 80 K N 0.427 120.623 120.400 -0.340 0.000 2.553 80 K HA 0.672 4.992 4.320 -0.000 0.000 0.250 80 K C -0.510 175.951 176.600 -0.231 0.000 0.953 80 K CA -0.276 55.728 56.287 -0.473 0.000 0.800 80 K CB 1.593 33.628 32.500 -0.775 0.000 1.243 80 K HN 1.317 nan 8.250 nan 0.000 0.435 81 G N 0.951 109.636 108.800 -0.191 0.000 2.358 81 G HA2 0.385 4.345 3.960 -0.000 0.000 0.301 81 G HA3 0.385 4.345 3.960 -0.000 0.000 0.301 81 G C -0.594 174.252 174.900 -0.089 0.000 1.539 81 G CA -0.290 44.745 45.100 -0.108 0.000 0.893 81 G HN 0.604 nan 8.290 nan 0.000 0.636 82 G N -1.487 107.269 108.800 -0.074 0.000 2.599 82 G HA2 0.610 4.570 3.960 -0.000 0.000 0.264 82 G HA3 0.610 4.570 3.960 -0.000 0.000 0.264 82 G C -0.411 174.464 174.900 -0.042 0.000 1.200 82 G CA -0.196 44.857 45.100 -0.079 0.000 0.896 82 G HN 1.252 nan 8.290 nan 0.000 0.536 83 V N 1.192 121.068 119.914 -0.062 0.000 2.495 83 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 83 V C 0.064 176.097 176.094 -0.102 0.000 1.031 83 V CA -0.838 61.436 62.300 -0.044 0.000 0.871 83 V CB 1.399 33.185 31.823 -0.062 0.000 0.988 83 V HN 0.922 nan 8.190 nan 0.000 0.432 84 R N 3.917 124.413 120.500 -0.006 0.000 2.711 84 R HA 0.642 4.982 4.340 -0.000 0.000 0.284 84 R C -1.483 175.002 176.300 0.308 0.000 0.968 84 R CA -0.624 55.498 56.100 0.036 0.000 0.924 84 R CB 1.886 32.196 30.300 0.015 0.000 1.162 84 R HN 0.542 nan 8.270 nan 0.000 0.465 85 F N 2.756 122.748 119.950 0.071 0.000 2.347 85 F HA 0.369 4.896 4.527 -0.000 0.000 0.366 85 F C 0.269 176.236 175.800 0.278 0.000 1.107 85 F CA -0.768 57.299 58.000 0.112 0.000 1.058 85 F CB 1.228 40.281 39.000 0.089 0.000 1.236 85 F HN 0.462 nan 8.300 nan 0.000 0.456 86 H N 4.787 124.021 119.070 0.274 0.000 3.046 86 H HA 0.201 4.757 4.556 -0.000 0.000 0.363 86 H C -2.393 173.037 175.328 0.170 0.000 1.203 86 H CA -1.634 54.555 56.048 0.234 0.000 1.169 86 H CB 3.225 33.063 29.762 0.127 0.000 1.851 86 H HN 0.143 nan 8.280 nan 0.000 0.546 87 P HA -0.041 nan 4.420 nan 0.000 0.222 87 P C 0.265 177.632 177.300 0.112 0.000 1.147 87 P CA 1.208 64.285 63.100 -0.038 0.000 0.790 87 P CB 0.356 31.980 31.700 -0.126 0.000 0.780 88 E N -1.160 119.229 120.200 0.316 0.000 2.465 88 E HA 0.110 4.460 4.350 -0.000 0.000 0.195 88 E C -0.073 176.650 176.600 0.205 0.000 1.028 88 E CA -0.312 56.245 56.400 0.260 0.000 0.899 88 E CB 0.265 30.125 29.700 0.267 0.000 1.032 88 E HN -0.042 nan 8.360 nan 0.000 0.468 89 V N 3.147 123.202 119.914 0.236 0.000 2.720 89 V HA -0.093 4.027 4.120 -0.000 0.000 0.307 89 V C 0.127 176.303 176.094 0.138 0.000 1.071 89 V CA 0.521 62.925 62.300 0.173 0.000 1.199 89 V CB -0.072 31.896 31.823 0.243 0.000 0.900 89 V HN 0.459 nan 8.190 nan 0.000 0.494 90 N N 1.507 120.211 118.700 0.007 0.000 2.610 90 N HA 0.292 5.032 4.740 -0.000 0.000 0.264 90 N C 0.423 175.662 175.510 -0.451 0.000 1.348 90 N CA -0.609 52.375 53.050 -0.111 0.000 0.819 90 N CB 1.259 39.714 38.487 -0.053 0.000 1.521 90 N HN 0.496 nan 8.380 nan 0.000 0.497 91 E N 0.073 119.852 120.200 -0.702 0.000 2.070 91 E HA -0.284 4.065 4.350 -0.000 0.000 0.197 91 E C 0.777 177.077 176.600 -0.499 0.000 1.004 91 E CA 1.635 57.536 56.400 -0.831 0.000 0.805 91 E CB -0.011 29.366 29.700 -0.538 0.000 0.744 91 E HN 0.692 nan 8.360 nan 0.000 0.451 92 E N 0.266 120.247 120.200 -0.364 0.000 2.110 92 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 92 E C 2.142 178.545 176.600 -0.328 0.000 0.988 92 E CA 0.832 56.986 56.400 -0.410 0.000 0.804 92 E CB -0.047 29.539 29.700 -0.189 0.000 0.745 92 E HN 0.186 nan 8.360 nan 0.000 0.458 93 K N 0.756 121.035 120.400 -0.202 0.000 2.057 93 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 93 K C 2.142 178.663 176.600 -0.131 0.000 1.049 93 K CA 0.925 57.141 56.287 -0.118 0.000 0.931 93 K CB 0.059 32.510 32.500 -0.081 0.000 0.714 93 K HN -0.046 nan 8.250 nan 0.000 0.440 94 V N 1.939 121.740 119.914 -0.188 0.000 2.287 94 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 94 V C 2.114 178.123 176.094 -0.142 0.000 1.053 94 V CA 1.866 64.083 62.300 -0.139 0.000 1.027 94 V CB -0.395 31.342 31.823 -0.143 0.000 0.646 94 V HN 0.358 nan 8.190 nan 0.000 0.447 95 K N 0.313 120.554 120.400 -0.265 0.000 2.057 95 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 95 K C 2.323 178.829 176.600 -0.158 0.000 1.049 95 K CA 1.520 57.635 56.287 -0.287 0.000 0.931 95 K CB -0.466 31.676 32.500 -0.598 0.000 0.714 95 K HN 0.482 nan 8.250 nan 0.000 0.440 96 A N 1.705 124.464 122.820 -0.101 0.000 1.877 96 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 96 A C 2.161 179.875 177.584 0.216 0.000 1.186 96 A CA 1.295 53.445 52.037 0.189 0.000 0.620 96 A CB -0.681 18.480 19.000 0.268 0.000 0.822 96 A HN 0.166 nan 8.150 nan 0.000 0.443 97 L N 0.589 121.888 121.223 0.128 0.000 2.201 97 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 97 L C 2.935 179.871 176.870 0.111 0.000 1.105 97 L CA 1.376 56.303 54.840 0.145 0.000 0.775 97 L CB -0.408 41.667 42.059 0.027 0.000 0.913 97 L HN 0.626 nan 8.230 nan 0.000 0.440 98 S N -0.097 115.621 115.700 0.031 0.000 2.387 98 S HA -0.103 4.367 4.470 -0.000 0.000 0.226 98 S C 1.894 176.471 174.600 -0.038 0.000 1.026 98 S CA 0.684 58.893 58.200 0.016 0.000 0.972 98 S CB -0.534 62.682 63.200 0.027 0.000 0.814 98 S HN 0.362 nan 8.310 nan 0.000 0.477 99 I N -0.208 120.246 120.570 -0.194 0.000 2.252 99 I HA -0.116 4.053 4.170 -0.000 0.000 0.245 99 I C 2.416 178.377 176.117 -0.260 0.000 1.102 99 I CA 1.332 62.344 61.300 -0.481 0.000 1.385 99 I CB -0.461 37.182 38.000 -0.594 0.000 1.064 99 I HN 0.304 nan 8.210 nan 0.000 0.414 100 W N 0.147 121.363 121.300 -0.140 0.000 2.338 100 W HA -0.238 4.422 4.660 -0.000 0.000 0.304 100 W C 2.702 179.184 176.519 -0.062 0.000 1.212 100 W CA 0.803 58.087 57.345 -0.102 0.000 1.264 100 W CB -0.318 29.089 29.460 -0.088 0.000 1.142 100 W HN 0.045 nan 8.180 nan 0.000 0.512 101 M N -0.289 119.409 119.600 0.163 0.000 2.080 101 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 101 M C 1.932 178.277 176.300 0.074 0.000 1.068 101 M CA 1.939 57.295 55.300 0.093 0.000 1.109 101 M CB -1.834 30.795 32.600 0.048 0.000 1.342 101 M HN -0.065 nan 8.290 nan 0.000 0.405 102 T N 1.602 116.199 114.554 0.072 0.000 2.665 102 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 102 T C 1.978 176.707 174.700 0.048 0.000 1.035 102 T CA 1.343 63.500 62.100 0.095 0.000 1.151 102 T CB -0.410 68.594 68.868 0.227 0.000 0.862 102 T HN 0.339 nan 8.240 nan 0.000 0.438 103 L N 0.306 121.536 121.223 0.010 0.000 2.017 103 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 103 L C 2.662 179.572 176.870 0.066 0.000 1.073 103 L CA 1.499 56.345 54.840 0.010 0.000 0.745 103 L CB -0.522 41.502 42.059 -0.058 0.000 0.894 103 L HN 0.231 nan 8.230 nan 0.000 0.432 104 K N -0.528 119.930 120.400 0.098 0.000 2.063 104 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 104 K C 2.220 178.844 176.600 0.040 0.000 1.048 104 K CA 1.683 58.021 56.287 0.085 0.000 0.928 104 K CB -0.452 32.100 32.500 0.086 0.000 0.713 104 K HN 0.349 nan 8.250 nan 0.000 0.442 105 C N 0.347 119.669 119.300 0.036 0.000 2.413 105 C HA -0.105 4.354 4.460 -0.000 0.000 0.276 105 C C 2.818 177.796 174.990 -0.020 0.000 1.236 105 C CA 1.121 60.144 59.018 0.008 0.000 1.735 105 C CB -1.436 26.334 27.740 0.052 0.000 2.031 105 C HN 0.720 nan 8.230 nan 0.000 0.474 106 G N 0.306 109.109 108.800 0.005 0.000 2.440 106 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 106 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 106 G C 1.475 176.378 174.900 0.006 0.000 1.154 106 G CA 0.916 46.018 45.100 0.002 0.000 0.767 106 G HN 0.548 nan 8.290 nan 0.000 0.552 107 I N 1.253 121.837 120.570 0.022 0.000 2.179 107 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 107 I C 3.032 179.158 176.117 0.015 0.000 1.088 107 I CA 1.149 62.467 61.300 0.030 0.000 1.357 107 I CB -0.058 37.975 38.000 0.054 0.000 1.051 107 I HN 0.230 nan 8.210 nan 0.000 0.409 108 A N -0.110 122.705 122.820 -0.009 0.000 2.238 108 A HA -0.057 4.263 4.320 -0.000 0.000 0.208 108 A C 1.102 178.645 177.584 -0.068 0.000 1.177 108 A CA 0.554 52.571 52.037 -0.033 0.000 0.804 108 A CB -0.558 18.403 19.000 -0.065 0.000 0.823 108 A HN 0.602 nan 8.150 nan 0.000 0.482 109 N N -1.281 117.381 118.700 -0.064 0.000 2.747 109 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 109 N C -0.470 174.926 175.510 -0.190 0.000 1.107 109 N CA 0.632 53.635 53.050 -0.080 0.000 0.707 109 N CB -1.983 36.486 38.487 -0.030 0.000 1.054 109 N HN 0.513 nan 8.380 nan 0.000 0.555 110 L N 0.225 121.271 121.223 -0.295 0.000 2.439 110 L HA 0.277 4.617 4.340 -0.000 0.000 0.269 110 L C -1.136 175.473 176.870 -0.436 0.000 1.179 110 L CA -1.291 53.188 54.840 -0.602 0.000 0.828 110 L CB 0.286 41.960 42.059 -0.642 0.000 1.106 110 L HN 0.085 nan 8.230 nan 0.000 0.467 111 P HA 0.131 nan 4.420 nan 0.000 0.220 111 P C -1.304 175.924 177.300 -0.121 0.000 1.778 111 P CA 0.126 63.095 63.100 -0.219 0.000 0.912 111 P CB -0.131 31.524 31.700 -0.075 0.000 1.861 112 Y N -0.442 119.765 120.300 -0.155 0.000 2.553 112 Y HA 0.618 5.167 4.550 -0.000 0.000 0.347 112 Y C 0.943 176.786 175.900 -0.094 0.000 1.019 112 Y CA -1.549 56.456 58.100 -0.158 0.000 1.032 112 Y CB 1.619 39.950 38.460 -0.214 0.000 1.284 112 Y HN 0.023 nan 8.280 nan 0.000 0.466 113 G N -0.246 108.607 108.800 0.089 0.000 2.521 113 G HA2 0.540 4.500 3.960 -0.000 0.000 0.323 113 G HA3 0.540 4.500 3.960 -0.000 0.000 0.323 113 G C -0.277 174.639 174.900 0.026 0.000 1.211 113 G CA -0.621 44.509 45.100 0.051 0.000 0.979 113 G HN 0.814 nan 8.290 nan 0.000 0.490 114 G N -1.676 107.167 108.800 0.072 0.000 2.420 114 G HA2 0.634 4.594 3.960 -0.000 0.000 0.284 114 G HA3 0.634 4.594 3.960 -0.000 0.000 0.284 114 G C -0.087 174.840 174.900 0.045 0.000 1.177 114 G CA 0.189 45.323 45.100 0.056 0.000 0.841 114 G HN 1.039 nan 8.290 nan 0.000 0.527 115 G N 0.151 108.949 108.800 -0.002 0.000 2.690 115 G HA2 0.663 4.623 3.960 -0.000 0.000 0.293 115 G HA3 0.663 4.623 3.960 -0.000 0.000 0.293 115 G C -1.443 173.459 174.900 0.004 0.000 1.399 115 G CA -0.593 44.510 45.100 0.006 0.000 0.890 115 G HN 0.551 nan 8.290 nan 0.000 0.485 116 K N -0.917 119.501 120.400 0.029 0.000 2.556 116 K HA 0.733 5.053 4.320 -0.000 0.000 0.274 116 K C -0.565 176.092 176.600 0.095 0.000 0.966 116 K CA -0.501 55.808 56.287 0.038 0.000 0.865 116 K CB 2.454 34.966 32.500 0.021 0.000 1.444 116 K HN 1.016 nan 8.250 nan 0.000 0.433 117 G N -0.736 108.139 108.800 0.125 0.000 2.725 117 G HA2 0.806 4.766 3.960 -0.000 0.000 0.288 117 G HA3 0.806 4.766 3.960 -0.000 0.000 0.288 117 G C -1.030 173.971 174.900 0.169 0.000 1.399 117 G CA -0.505 44.735 45.100 0.232 0.000 0.859 117 G HN 0.640 nan 8.290 nan 0.000 0.479 118 G N -1.347 107.590 108.800 0.228 0.000 2.623 118 G HA2 0.576 4.536 3.960 -0.000 0.000 0.290 118 G HA3 0.576 4.536 3.960 -0.000 0.000 0.290 118 G C -1.706 173.277 174.900 0.138 0.000 1.437 118 G CA -0.682 44.520 45.100 0.171 0.000 0.798 118 G HN 0.691 nan 8.290 nan 0.000 0.488 119 I N 0.581 121.199 120.570 0.080 0.000 2.498 119 I HA 0.363 4.532 4.170 -0.000 0.000 0.290 119 I C -0.207 175.950 176.117 0.067 0.000 1.032 119 I CA -0.826 60.451 61.300 -0.038 0.000 1.073 119 I CB 2.412 40.163 38.000 -0.414 0.000 1.251 119 I HN 0.270 nan 8.210 nan 0.000 0.426 120 I N 6.327 126.963 120.570 0.110 0.000 2.389 120 I HA 0.181 4.351 4.170 -0.000 0.000 0.295 120 I C 0.077 176.300 176.117 0.178 0.000 1.117 120 I CA 0.125 61.516 61.300 0.151 0.000 1.317 120 I CB -0.321 37.767 38.000 0.145 0.000 1.431 120 I HN 0.707 nan 8.210 nan 0.000 0.521 121 C N 2.567 121.948 119.300 0.136 0.000 3.259 121 C HA 0.492 4.952 4.460 -0.000 0.000 0.344 121 C C -1.301 173.740 174.990 0.085 0.000 1.401 121 C CA -0.954 58.161 59.018 0.161 0.000 1.219 121 C CB 1.926 29.706 27.740 0.067 0.000 1.521 121 C HN 0.655 nan 8.230 nan 0.000 0.455 122 D N 0.968 121.412 120.400 0.075 0.000 2.420 122 D HA 0.501 5.141 4.640 -0.000 0.000 0.255 122 D C -1.862 174.442 176.300 0.007 0.000 1.185 122 D CA -1.658 52.353 54.000 0.018 0.000 0.904 122 D CB 1.738 42.528 40.800 -0.016 0.000 1.102 122 D HN 0.322 nan 8.370 nan 0.000 0.534 123 P HA -0.037 nan 4.420 nan 0.000 0.222 123 P C 1.178 178.438 177.300 -0.067 0.000 1.147 123 P CA 0.734 63.843 63.100 0.013 0.000 0.790 123 P CB 0.350 32.086 31.700 0.060 0.000 0.780 124 R N -0.784 119.613 120.500 -0.172 0.000 2.148 124 R HA -0.034 4.306 4.340 -0.000 0.000 0.227 124 R C 1.577 177.831 176.300 -0.076 0.000 1.103 124 R CA 1.770 57.776 56.100 -0.157 0.000 0.983 124 R CB -0.895 29.294 30.300 -0.185 0.000 0.874 124 R HN 0.306 nan 8.270 nan 0.000 0.451 125 T N -2.705 111.821 114.554 -0.047 0.000 3.176 125 T HA 0.343 4.693 4.350 -0.000 0.000 0.263 125 T C 0.406 175.100 174.700 -0.008 0.000 1.021 125 T CA -0.267 61.816 62.100 -0.028 0.000 0.905 125 T CB 0.155 69.012 68.868 -0.018 0.000 1.057 125 T HN -0.101 nan 8.240 nan 0.000 0.558 126 M N 2.364 121.966 119.600 0.004 0.000 2.456 126 M HA 0.486 4.965 4.480 -0.000 0.000 0.324 126 M C 0.308 176.625 176.300 0.029 0.000 1.124 126 M CA -0.888 54.429 55.300 0.029 0.000 0.959 126 M CB 2.460 35.090 32.600 0.050 0.000 1.692 126 M HN 0.299 nan 8.290 nan 0.000 0.444 127 S N 1.278 116.988 115.700 0.016 0.000 2.600 127 S HA 0.252 4.722 4.470 -0.000 0.000 0.265 127 S C 0.796 175.492 174.600 0.160 0.000 1.325 127 S CA -0.451 57.748 58.200 -0.001 0.000 1.002 127 S CB 0.481 63.670 63.200 -0.018 0.000 0.921 127 S HN 0.539 nan 8.310 nan 0.000 0.554 128 F N 1.599 121.588 119.950 0.065 0.000 2.069 128 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 128 F C 2.784 178.587 175.800 0.005 0.000 1.113 128 F CA 1.138 59.218 58.000 0.134 0.000 1.214 128 F CB -1.763 37.356 39.000 0.199 0.000 0.978 128 F HN 0.810 nan 8.300 nan 0.000 0.474 129 G N -0.545 108.340 108.800 0.143 0.000 2.440 129 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.218 129 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.218 129 G C 1.617 176.458 174.900 -0.098 0.000 1.154 129 G CA 0.911 45.986 45.100 -0.042 0.000 0.767 129 G HN 0.385 nan 8.290 nan 0.000 0.552 130 E N -0.210 119.977 120.200 -0.022 0.000 2.106 130 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 130 E C 2.533 179.088 176.600 -0.075 0.000 0.984 130 E CA 0.380 56.756 56.400 -0.039 0.000 0.806 130 E CB -0.130 29.573 29.700 0.005 0.000 0.750 130 E HN 0.394 nan 8.360 nan 0.000 0.458 131 L N 0.701 121.928 121.223 0.007 0.000 2.156 131 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 131 L C 2.582 179.448 176.870 -0.007 0.000 1.095 131 L CA 0.965 55.858 54.840 0.088 0.000 0.770 131 L CB -0.185 42.072 42.059 0.331 0.000 0.914 131 L HN 0.162 nan 8.230 nan 0.000 0.439 132 E N 0.522 120.474 120.200 -0.413 0.000 2.047 132 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 132 E C 2.316 178.663 176.600 -0.422 0.000 0.987 132 E CA 1.100 56.925 56.400 -0.959 0.000 0.799 132 E CB 0.088 28.738 29.700 -1.749 0.000 0.752 132 E HN 0.348 nan 8.360 nan 0.000 0.449 133 R N -0.024 120.299 120.500 -0.294 0.000 2.148 133 R HA -0.098 4.242 4.340 -0.000 0.000 0.227 133 R C 2.497 178.718 176.300 -0.131 0.000 1.103 133 R CA 0.882 56.876 56.100 -0.176 0.000 0.983 133 R CB -0.267 29.954 30.300 -0.131 0.000 0.874 133 R HN 0.251 nan 8.270 nan 0.000 0.451 134 L N 0.571 121.688 121.223 -0.177 0.000 2.072 134 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 134 L C 1.935 178.750 176.870 -0.092 0.000 1.079 134 L CA 1.767 56.446 54.840 -0.269 0.000 0.752 134 L CB -0.437 41.273 42.059 -0.582 0.000 0.906 134 L HN -0.063 nan 8.230 nan 0.000 0.436 135 S N -0.066 115.661 115.700 0.044 0.000 2.359 135 S HA -0.196 4.273 4.470 -0.000 0.000 0.224 135 S C 1.996 176.732 174.600 0.227 0.000 1.035 135 S CA 1.651 60.005 58.200 0.257 0.000 1.018 135 S CB -0.367 63.065 63.200 0.386 0.000 0.876 135 S HN 0.473 nan 8.310 nan 0.000 0.448 136 R N 0.569 121.134 120.500 0.108 0.000 2.081 136 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 136 R C 2.703 179.050 176.300 0.079 0.000 1.131 136 R CA 1.133 57.286 56.100 0.088 0.000 0.960 136 R CB -0.827 29.474 30.300 0.002 0.000 0.856 136 R HN 0.484 nan 8.270 nan 0.000 0.436 137 G N 0.428 109.256 108.800 0.048 0.000 2.440 137 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.218 137 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.218 137 G C 1.220 176.181 174.900 0.102 0.000 1.154 137 G CA 0.772 45.899 45.100 0.045 0.000 0.767 137 G HN 0.319 nan 8.290 nan 0.000 0.552 138 Y N 1.225 121.533 120.300 0.014 0.000 2.145 138 Y HA -0.124 4.426 4.550 -0.000 0.000 0.286 138 Y C 2.897 178.853 175.900 0.094 0.000 1.145 138 Y CA 1.478 59.609 58.100 0.051 0.000 1.148 138 Y CB -0.469 38.051 38.460 0.100 0.000 0.981 138 Y HN 0.045 nan 8.280 nan 0.000 0.507 139 V N 0.664 120.684 119.914 0.177 0.000 2.255 139 V HA -0.349 3.770 4.120 -0.000 0.000 0.247 139 V C 2.372 178.460 176.094 -0.010 0.000 1.051 139 V CA 2.475 64.836 62.300 0.102 0.000 1.018 139 V CB -0.635 31.309 31.823 0.201 0.000 0.641 139 V HN 0.323 nan 8.190 nan 0.000 0.445 140 R N 0.217 120.714 120.500 -0.006 0.000 2.120 140 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 140 R C 2.353 178.618 176.300 -0.057 0.000 1.123 140 R CA 1.392 57.465 56.100 -0.044 0.000 0.975 140 R CB -0.594 29.686 30.300 -0.033 0.000 0.866 140 R HN 0.551 nan 8.270 nan 0.000 0.446 141 A N 1.280 124.064 122.820 -0.059 0.000 1.930 141 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 141 A C 2.030 179.549 177.584 -0.108 0.000 1.175 141 A CA 1.312 53.305 52.037 -0.074 0.000 0.627 141 A CB -0.389 18.576 19.000 -0.058 0.000 0.815 141 A HN 0.489 nan 8.150 nan 0.000 0.443 142 I N -2.670 117.800 120.570 -0.167 0.000 4.082 142 I HA 0.119 4.289 4.170 -0.000 0.000 0.337 142 I C 1.798 177.875 176.117 -0.068 0.000 1.352 142 I CA 0.965 62.173 61.300 -0.153 0.000 1.097 142 I CB 0.055 37.875 38.000 -0.300 0.000 1.048 142 I HN 0.195 nan 8.210 nan 0.000 0.393 143 S N 1.505 117.172 115.700 -0.055 0.000 2.400 143 S HA -0.330 4.140 4.470 -0.000 0.000 0.234 143 S C 1.827 176.431 174.600 0.005 0.000 1.049 143 S CA 1.954 60.144 58.200 -0.017 0.000 1.039 143 S CB -0.906 62.217 63.200 -0.129 0.000 0.856 143 S HN 0.732 nan 8.310 nan 0.000 0.465 144 Q N 0.806 120.592 119.800 -0.022 0.000 2.291 144 Q HA 0.061 4.400 4.340 -0.000 0.000 0.206 144 Q C 1.887 177.900 176.000 0.021 0.000 0.976 144 Q CA 1.459 57.257 55.803 -0.009 0.000 0.875 144 Q CB -0.454 28.273 28.738 -0.018 0.000 0.927 144 Q HN 1.011 nan 8.270 nan 0.000 0.450 145 I N -4.381 116.207 120.570 0.029 0.000 3.947 145 I HA 0.346 4.516 4.170 -0.000 0.000 0.327 145 I C -0.277 175.879 176.117 0.066 0.000 1.519 145 I CA -0.458 60.866 61.300 0.039 0.000 1.122 145 I CB 0.944 38.956 38.000 0.020 0.000 1.146 145 I HN -0.237 nan 8.210 nan 0.000 0.442 146 V N 0.922 120.896 119.914 0.100 0.000 3.078 146 V HA 0.989 5.109 4.120 -0.000 0.000 0.311 146 V C 0.288 176.468 176.094 0.144 0.000 1.138 146 V CA 0.252 62.632 62.300 0.134 0.000 1.007 146 V CB 1.869 33.786 31.823 0.157 0.000 1.045 146 V HN 0.613 nan 8.190 nan 0.000 0.432 147 G N 3.487 112.361 108.800 0.123 0.000 2.357 147 G HA2 0.126 4.086 3.960 -0.000 0.000 0.289 147 G HA3 0.126 4.086 3.960 -0.000 0.000 0.289 147 G C -2.927 172.088 174.900 0.191 0.000 1.302 147 G CA 0.045 45.155 45.100 0.016 0.000 0.936 147 G HN 0.439 nan 8.290 nan 0.000 0.513 148 P HA 0.010 nan 4.420 nan 0.000 0.220 148 P C 1.717 179.298 177.300 0.468 0.000 1.148 148 P CA 2.642 65.976 63.100 0.391 0.000 0.803 148 P CB -0.003 31.897 31.700 0.333 0.000 0.782 149 T N -5.627 109.122 114.554 0.324 0.000 3.054 149 T HA 0.295 4.644 4.350 -0.000 0.000 0.255 149 T C 1.278 176.110 174.700 0.219 0.000 1.035 149 T CA 0.042 62.327 62.100 0.309 0.000 0.941 149 T CB -0.004 69.009 68.868 0.243 0.000 1.026 149 T HN 0.060 nan 8.240 nan 0.000 0.533 150 K N 0.282 120.783 120.400 0.168 0.000 2.418 150 K HA 0.264 4.584 4.320 -0.000 0.000 0.208 150 K C -0.680 175.942 176.600 0.037 0.000 1.261 150 K CA 0.151 56.502 56.287 0.107 0.000 0.874 150 K CB 0.674 33.241 32.500 0.112 0.000 1.451 150 K HN 0.179 nan 8.250 nan 0.000 0.466 151 D N 0.350 120.762 120.400 0.020 0.000 2.484 151 D HA 0.238 4.878 4.640 -0.000 0.000 0.206 151 D C -1.852 174.414 176.300 -0.058 0.000 1.322 151 D CA -0.343 53.631 54.000 -0.043 0.000 0.913 151 D CB 0.789 41.596 40.800 0.012 0.000 1.559 151 D HN -0.040 nan 8.370 nan 0.000 0.565 152 I N 5.351 125.790 120.570 -0.218 0.000 2.359 152 I HA 0.417 4.587 4.170 -0.000 0.000 0.284 152 I C -2.136 173.782 176.117 -0.332 0.000 1.018 152 I CA -1.648 59.475 61.300 -0.294 0.000 1.173 152 I CB 1.708 39.481 38.000 -0.379 0.000 1.326 152 I HN 0.150 nan 8.210 nan 0.000 0.462 153 P HA 0.684 nan 4.420 nan 0.000 0.302 153 P C -0.939 176.205 177.300 -0.260 0.000 1.307 153 P CA -0.561 62.373 63.100 -0.276 0.000 0.754 153 P CB 0.968 32.535 31.700 -0.221 0.000 1.298 154 A N -1.495 121.214 122.820 -0.185 0.000 2.586 154 A HA 0.678 4.997 4.320 -0.000 0.000 0.290 154 A C -2.990 174.505 177.584 -0.148 0.000 1.086 154 A CA -1.374 50.569 52.037 -0.157 0.000 0.665 154 A CB 0.307 19.229 19.000 -0.129 0.000 1.279 154 A HN 0.223 nan 8.150 nan 0.000 0.423 155 P HA 0.437 nan 4.420 nan 0.000 0.272 155 P C -0.672 176.542 177.300 -0.142 0.000 1.230 155 P CA 0.241 63.246 63.100 -0.158 0.000 0.788 155 P CB 0.786 32.400 31.700 -0.142 0.000 0.949 156 D N -0.352 119.955 120.400 -0.156 0.000 3.650 156 D HA 0.092 4.732 4.640 -0.000 0.000 0.341 156 D C -1.018 175.193 176.300 -0.148 0.000 1.479 156 D CA -0.283 53.634 54.000 -0.139 0.000 0.963 156 D CB 0.888 41.616 40.800 -0.120 0.000 1.449 156 D HN -0.061 nan 8.370 nan 0.000 0.601 157 V N 2.790 122.607 119.914 -0.162 0.000 2.493 157 V HA -0.013 4.106 4.120 -0.000 0.000 0.292 157 V C 0.009 176.038 176.094 -0.108 0.000 1.016 157 V CA 0.550 62.708 62.300 -0.237 0.000 1.097 157 V CB -0.988 30.637 31.823 -0.330 0.000 0.947 157 V HN 0.588 nan 8.190 nan 0.000 0.479 158 Y N 2.261 122.545 120.300 -0.028 0.000 4.409 158 Y HA -0.204 4.346 4.550 -0.000 0.000 0.228 158 Y C 0.953 176.748 175.900 -0.175 0.000 1.108 158 Y CA 0.841 58.929 58.100 -0.020 0.000 1.955 158 Y CB -2.526 35.995 38.460 0.103 0.000 1.615 158 Y HN 0.882 nan 8.280 nan 0.000 0.665 159 T N -1.134 113.330 114.554 -0.150 0.000 2.863 159 T HA 0.764 5.114 4.350 -0.000 0.000 0.285 159 T C 0.045 174.624 174.700 -0.201 0.000 1.009 159 T CA -0.253 61.648 62.100 -0.332 0.000 0.989 159 T CB 3.121 71.644 68.868 -0.575 0.000 1.004 159 T HN 0.289 nan 8.240 nan 0.000 0.455 160 N N 0.154 118.729 118.700 -0.209 0.000 3.283 160 N HA 0.365 5.104 4.740 -0.000 0.000 0.338 160 N C 1.281 176.662 175.510 -0.215 0.000 1.517 160 N CA -0.351 52.590 53.050 -0.181 0.000 0.733 160 N CB 0.504 38.896 38.487 -0.159 0.000 1.797 160 N HN 0.594 nan 8.380 nan 0.000 0.637 161 S N -1.528 114.049 115.700 -0.204 0.000 2.419 161 S HA -0.239 4.231 4.470 -0.000 0.000 0.233 161 S C 1.594 176.011 174.600 -0.306 0.000 1.016 161 S CA 1.524 59.595 58.200 -0.214 0.000 0.974 161 S CB -0.416 62.678 63.200 -0.176 0.000 0.786 161 S HN 0.626 nan 8.310 nan 0.000 0.492 162 Q N 1.533 121.078 119.800 -0.424 0.000 2.079 162 Q HA 0.041 4.381 4.340 -0.000 0.000 0.200 162 Q C 2.010 177.516 176.000 -0.823 0.000 0.974 162 Q CA 1.708 57.072 55.803 -0.732 0.000 0.840 162 Q CB -0.568 27.633 28.738 -0.895 0.000 0.898 162 Q HN 0.598 nan 8.270 nan 0.000 0.430 163 I N 0.202 120.479 120.570 -0.487 0.000 2.163 163 I HA -0.279 3.890 4.170 -0.000 0.000 0.243 163 I C 2.054 178.125 176.117 -0.077 0.000 1.085 163 I CA 1.275 62.479 61.300 -0.160 0.000 1.347 163 I CB -1.026 36.874 38.000 -0.167 0.000 1.044 163 I HN 0.348 nan 8.210 nan 0.000 0.408 164 M N 0.725 120.233 119.600 -0.153 0.000 2.108 164 M HA -0.162 4.317 4.480 -0.000 0.000 0.261 164 M C 2.595 178.871 176.300 -0.040 0.000 1.066 164 M CA 1.934 57.177 55.300 -0.095 0.000 1.107 164 M CB -1.589 30.931 32.600 -0.133 0.000 1.356 164 M HN 0.277 nan 8.290 nan 0.000 0.406 165 A N -0.193 122.548 122.820 -0.131 0.000 1.883 165 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 165 A C 1.981 179.606 177.584 0.068 0.000 1.186 165 A CA 1.444 53.422 52.037 -0.098 0.000 0.624 165 A CB -1.042 17.809 19.000 -0.248 0.000 0.822 165 A HN 0.579 nan 8.150 nan 0.000 0.444 166 W N -0.364 120.952 121.300 0.026 0.000 2.358 166 W HA -0.083 4.577 4.660 -0.000 0.000 0.303 166 W C 2.476 179.057 176.519 0.104 0.000 1.208 166 W CA 1.091 58.467 57.345 0.052 0.000 1.274 166 W CB -1.004 28.482 29.460 0.043 0.000 1.138 166 W HN 0.326 nan 8.180 nan 0.000 0.515 167 M N -0.877 118.942 119.600 0.365 0.000 2.156 167 M HA -0.203 4.277 4.480 -0.000 0.000 0.264 167 M C 2.329 178.885 176.300 0.427 0.000 1.067 167 M CA 1.334 56.865 55.300 0.384 0.000 1.131 167 M CB -0.774 32.052 32.600 0.377 0.000 1.368 167 M HN -0.156 nan 8.290 nan 0.000 0.416 168 M N 0.617 120.424 119.600 0.345 0.000 2.080 168 M HA -0.254 4.226 4.480 -0.000 0.000 0.260 168 M C 1.444 177.900 176.300 0.260 0.000 1.068 168 M CA 2.277 57.788 55.300 0.351 0.000 1.109 168 M CB -0.665 32.056 32.600 0.202 0.000 1.342 168 M HN 0.215 nan 8.290 nan 0.000 0.405 169 D N -0.193 120.333 120.400 0.209 0.000 2.123 169 D HA -0.247 4.392 4.640 -0.000 0.000 0.196 169 D C 1.819 178.192 176.300 0.121 0.000 0.992 169 D CA 1.809 55.902 54.000 0.155 0.000 0.833 169 D CB -0.008 40.895 40.800 0.172 0.000 0.954 169 D HN 0.430 nan 8.370 nan 0.000 0.455 170 E N -1.090 119.199 120.200 0.148 0.000 2.072 170 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 170 E C 1.866 178.475 176.600 0.015 0.000 0.985 170 E CA 0.982 57.431 56.400 0.080 0.000 0.801 170 E CB -0.623 29.139 29.700 0.102 0.000 0.750 170 E HN 0.536 nan 8.360 nan 0.000 0.452 171 Y N 0.314 120.556 120.300 -0.097 0.000 2.224 171 Y HA -0.178 4.372 4.550 -0.000 0.000 0.289 171 Y C 2.338 178.088 175.900 -0.250 0.000 1.146 171 Y CA 1.895 59.827 58.100 -0.280 0.000 1.182 171 Y CB -0.224 37.878 38.460 -0.598 0.000 0.983 171 Y HN 0.032 nan 8.280 nan 0.000 0.524 172 S N 0.121 115.809 115.700 -0.020 0.000 2.382 172 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 172 S C 1.977 176.467 174.600 -0.184 0.000 1.027 172 S CA 0.996 59.124 58.200 -0.120 0.000 0.991 172 S CB -0.204 63.001 63.200 0.007 0.000 0.823 172 S HN 0.376 nan 8.310 nan 0.000 0.469 173 R N 1.200 121.629 120.500 -0.120 0.000 2.073 173 R HA 0.065 4.405 4.340 -0.000 0.000 0.234 173 R C 2.258 178.456 176.300 -0.169 0.000 1.134 173 R CA 0.913 56.948 56.100 -0.109 0.000 0.952 173 R CB -1.217 29.046 30.300 -0.063 0.000 0.850 173 R HN 0.423 nan 8.270 nan 0.000 0.433 174 L N 0.530 121.606 121.223 -0.245 0.000 2.042 174 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 174 L C 2.432 179.104 176.870 -0.329 0.000 1.076 174 L CA 1.362 56.026 54.840 -0.293 0.000 0.749 174 L CB -0.400 41.409 42.059 -0.418 0.000 0.893 174 L HN 0.066 nan 8.230 nan 0.000 0.432 175 R N 0.285 120.505 120.500 -0.467 0.000 2.200 175 R HA -0.007 4.333 4.340 -0.000 0.000 0.208 175 R C 0.435 176.557 176.300 -0.298 0.000 1.033 175 R CA 0.272 56.069 56.100 -0.506 0.000 1.000 175 R CB -0.240 29.485 30.300 -0.958 0.000 0.906 175 R HN 0.418 nan 8.270 nan 0.000 0.462 176 E N -0.717 119.365 120.200 -0.196 0.000 3.181 176 E HA -0.209 4.141 4.350 -0.000 0.000 0.293 176 E C -0.911 175.788 176.600 0.166 0.000 0.936 176 E CA 0.916 57.315 56.400 -0.002 0.000 0.975 176 E CB -2.082 27.656 29.700 0.063 0.000 1.496 176 E HN 0.381 nan 8.360 nan 0.000 0.429 177 F N -2.141 117.813 119.950 0.006 0.000 2.688 177 F HA 0.471 4.998 4.527 -0.000 0.000 0.308 177 F C -0.804 175.031 175.800 0.058 0.000 1.117 177 F CA -1.614 56.404 58.000 0.030 0.000 0.976 177 F CB 0.990 40.009 39.000 0.031 0.000 1.291 177 F HN -0.364 nan 8.300 nan 0.000 0.439 178 D N 1.995 122.553 120.400 0.262 0.000 2.472 178 D HA 0.173 4.812 4.640 -0.000 0.000 0.248 178 D C -0.232 176.223 176.300 0.259 0.000 1.174 178 D CA 0.575 54.689 54.000 0.189 0.000 0.883 178 D CB 1.225 42.123 40.800 0.162 0.000 1.149 178 D HN 0.590 nan 8.370 nan 0.000 0.488 179 S N 3.457 119.266 115.700 0.182 0.000 2.139 179 S HA 0.171 4.641 4.470 -0.000 0.000 0.183 179 S C -1.538 173.199 174.600 0.229 0.000 1.473 179 S CA -0.940 57.400 58.200 0.233 0.000 1.263 179 S CB 1.149 64.473 63.200 0.207 0.000 1.170 179 S HN 0.378 nan 8.310 nan 0.000 0.430 180 P HA -0.052 nan 4.420 nan 0.000 0.220 180 P C 1.475 178.869 177.300 0.157 0.000 1.148 180 P CA 0.832 64.024 63.100 0.154 0.000 0.803 180 P CB -0.092 31.688 31.700 0.134 0.000 0.782 181 G N -0.763 108.141 108.800 0.173 0.000 2.776 181 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.209 181 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.209 181 G C 1.103 176.181 174.900 0.297 0.000 1.145 181 G CA -0.176 45.054 45.100 0.216 0.000 0.791 181 G HN 0.197 nan 8.290 nan 0.000 0.530 182 F N 0.421 120.388 119.950 0.028 0.000 2.234 182 F HA 0.348 4.875 4.527 -0.000 0.000 0.299 182 F C 0.519 176.267 175.800 -0.087 0.000 1.087 182 F CA -0.195 57.710 58.000 -0.159 0.000 1.340 182 F CB 0.201 38.903 39.000 -0.496 0.000 1.031 182 F HN 0.016 nan 8.300 nan 0.000 0.500 183 I N 0.536 120.897 120.570 -0.349 0.000 2.722 183 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 183 I C -0.479 175.531 176.117 -0.178 0.000 1.267 183 I CA -0.422 60.586 61.300 -0.487 0.000 1.036 183 I CB 1.774 39.322 38.000 -0.754 0.000 1.281 183 I HN 0.106 nan 8.210 nan 0.000 0.423 184 T N 1.725 116.189 114.554 -0.149 0.000 2.889 184 T HA 0.650 5.000 4.350 -0.000 0.000 0.278 184 T C 0.887 175.536 174.700 -0.085 0.000 0.995 184 T CA 0.044 62.108 62.100 -0.061 0.000 0.966 184 T CB 1.466 70.326 68.868 -0.013 0.000 1.237 184 T HN 1.396 nan 8.240 nan 0.000 0.591 185 G N 0.560 109.325 108.800 -0.059 0.000 2.179 185 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 185 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 185 G C -0.026 174.820 174.900 -0.090 0.000 1.010 185 G CA 0.459 45.513 45.100 -0.076 0.000 0.736 185 G HN 0.920 nan 8.290 nan 0.000 0.513 186 K N 0.592 120.946 120.400 -0.075 0.000 2.276 186 K HA 0.366 4.686 4.320 -0.000 0.000 0.259 186 K C -2.123 174.419 176.600 -0.096 0.000 1.001 186 K CA -1.468 54.767 56.287 -0.086 0.000 0.927 186 K CB 0.376 32.840 32.500 -0.059 0.000 0.969 186 K HN 0.070 nan 8.250 nan 0.000 0.490 187 P HA -0.071 nan 4.420 nan 0.000 0.268 187 P C 0.588 177.819 177.300 -0.116 0.000 1.208 187 P CA -0.296 62.736 63.100 -0.114 0.000 0.777 187 P CB 0.380 32.005 31.700 -0.126 0.000 0.875 188 L N 3.288 124.442 121.223 -0.115 0.000 2.043 188 L HA -0.172 4.167 4.340 -0.000 0.000 0.212 188 L C 2.198 178.953 176.870 -0.191 0.000 1.075 188 L CA 2.008 56.760 54.840 -0.147 0.000 0.752 188 L CB -1.926 40.063 42.059 -0.118 0.000 0.891 188 L HN 0.315 nan 8.230 nan 0.000 0.432 189 V N -3.949 115.878 119.914 -0.145 0.000 3.141 189 V HA -0.090 4.030 4.120 -0.000 0.000 0.265 189 V C 1.709 177.722 176.094 -0.135 0.000 1.126 189 V CA 0.942 63.161 62.300 -0.136 0.000 1.141 189 V CB -0.637 31.131 31.823 -0.092 0.000 0.743 189 V HN 0.367 nan 8.190 nan 0.000 0.492 190 L N 1.057 122.202 121.223 -0.131 0.000 2.910 190 L HA 0.612 4.952 4.340 -0.000 0.000 0.252 190 L C 1.456 178.258 176.870 -0.112 0.000 1.195 190 L CA 0.470 55.254 54.840 -0.094 0.000 1.003 190 L CB 0.211 42.236 42.059 -0.056 0.000 1.328 190 L HN 0.551 nan 8.230 nan 0.000 0.540 191 G N 0.085 108.742 108.800 -0.239 0.000 2.131 191 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.201 191 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.201 191 G C 0.491 175.318 174.900 -0.121 0.000 1.000 191 G CA -0.291 44.631 45.100 -0.295 0.000 0.680 191 G HN 0.475 nan 8.290 nan 0.000 0.514 192 G N -0.343 108.373 108.800 -0.140 0.000 2.651 192 G HA2 0.543 4.503 3.960 -0.000 0.000 0.260 192 G HA3 0.543 4.503 3.960 -0.000 0.000 0.260 192 G C 0.354 175.232 174.900 -0.036 0.000 1.216 192 G CA 0.796 45.857 45.100 -0.065 0.000 0.913 192 G HN 1.165 nan 8.290 nan 0.000 0.535 193 S N -0.897 114.809 115.700 0.010 0.000 2.525 193 S HA 0.424 4.894 4.470 -0.000 0.000 0.290 193 S C 0.098 174.721 174.600 0.039 0.000 1.152 193 S CA -0.569 57.657 58.200 0.043 0.000 1.072 193 S CB 1.475 64.715 63.200 0.066 0.000 1.027 193 S HN 0.545 nan 8.310 nan 0.000 0.500 194 Q N 1.447 121.284 119.800 0.061 0.000 2.454 194 Q HA 0.488 4.827 4.340 -0.000 0.000 0.247 194 Q C 1.186 177.246 176.000 0.101 0.000 1.028 194 Q CA 1.842 57.685 55.803 0.067 0.000 0.910 194 Q CB 0.554 29.340 28.738 0.081 0.000 1.276 194 Q HN 1.235 nan 8.270 nan 0.000 0.489 195 G N 1.708 110.558 108.800 0.084 0.000 2.157 195 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.239 195 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.239 195 G C 0.821 175.761 174.900 0.067 0.000 0.982 195 G CA 0.537 45.696 45.100 0.098 0.000 0.650 195 G HN 0.588 nan 8.290 nan 0.000 0.527 196 R N -0.013 120.510 120.500 0.038 0.000 2.093 196 R HA 0.131 4.471 4.340 -0.000 0.000 0.224 196 R C 2.200 178.484 176.300 -0.028 0.000 1.101 196 R CA 1.653 57.758 56.100 0.009 0.000 0.979 196 R CB -0.129 30.170 30.300 -0.002 0.000 0.877 196 R HN 0.324 nan 8.270 nan 0.000 0.441 197 E N -0.692 119.490 120.200 -0.031 0.000 2.208 197 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 197 E C 1.284 177.821 176.600 -0.106 0.000 0.988 197 E CA 1.633 57.999 56.400 -0.057 0.000 0.828 197 E CB 0.301 29.979 29.700 -0.037 0.000 0.763 197 E HN 0.481 nan 8.360 nan 0.000 0.478 198 T N -3.235 111.254 114.554 -0.108 0.000 3.054 198 T HA 0.405 4.755 4.350 -0.000 0.000 0.255 198 T C 1.780 176.348 174.700 -0.219 0.000 1.035 198 T CA 0.277 62.238 62.100 -0.233 0.000 0.941 198 T CB 0.506 69.297 68.868 -0.128 0.000 1.026 198 T HN 0.080 nan 8.240 nan 0.000 0.533 199 A N 2.156 124.909 122.820 -0.112 0.000 1.940 199 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 199 A C 2.468 179.992 177.584 -0.101 0.000 1.176 199 A CA 2.096 54.094 52.037 -0.065 0.000 0.631 199 A CB -1.421 17.565 19.000 -0.023 0.000 0.814 199 A HN 0.486 nan 8.150 nan 0.000 0.446 200 T N -0.025 114.447 114.554 -0.136 0.000 2.737 200 T HA 0.049 4.399 4.350 -0.000 0.000 0.265 200 T C 2.264 176.862 174.700 -0.169 0.000 1.038 200 T CA 1.553 63.576 62.100 -0.129 0.000 1.144 200 T CB -0.408 68.386 68.868 -0.123 0.000 0.866 200 T HN 0.583 nan 8.240 nan 0.000 0.434 201 A N 1.244 123.882 122.820 -0.303 0.000 1.898 201 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 201 A C 2.265 179.670 177.584 -0.299 0.000 1.181 201 A CA 1.452 53.239 52.037 -0.417 0.000 0.620 201 A CB -0.697 17.714 19.000 -0.982 0.000 0.819 201 A HN 0.525 nan 8.150 nan 0.000 0.442 202 Q N -0.718 118.911 119.800 -0.284 0.000 2.096 202 Q HA -0.200 4.140 4.340 -0.000 0.000 0.208 202 Q C 2.168 178.126 176.000 -0.071 0.000 0.993 202 Q CA 1.579 57.349 55.803 -0.056 0.000 0.862 202 Q CB -0.551 28.181 28.738 -0.009 0.000 0.915 202 Q HN 0.695 nan 8.270 nan 0.000 0.416 203 G N -0.146 108.615 108.800 -0.066 0.000 2.432 203 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 203 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 203 G C 1.471 176.350 174.900 -0.035 0.000 1.135 203 G CA 0.890 45.970 45.100 -0.033 0.000 0.767 203 G HN 0.224 nan 8.290 nan 0.000 0.550 204 V N 1.779 121.661 119.914 -0.053 0.000 2.343 204 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 204 V C 3.339 179.384 176.094 -0.081 0.000 1.051 204 V CA 2.416 64.694 62.300 -0.036 0.000 1.036 204 V CB -1.061 30.747 31.823 -0.025 0.000 0.654 204 V HN 0.658 nan 8.190 nan 0.000 0.451 205 T N -1.161 113.275 114.554 -0.197 0.000 2.777 205 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 205 T C 1.843 176.370 174.700 -0.288 0.000 1.040 205 T CA 1.684 63.501 62.100 -0.472 0.000 1.141 205 T CB -0.540 67.586 68.868 -1.236 0.000 0.868 205 T HN 0.369 nan 8.240 nan 0.000 0.444 206 I N 1.018 121.480 120.570 -0.180 0.000 2.163 206 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 206 I C 2.951 179.001 176.117 -0.111 0.000 1.085 206 I CA 1.069 62.310 61.300 -0.098 0.000 1.347 206 I CB -0.548 37.426 38.000 -0.044 0.000 1.044 206 I HN 0.365 nan 8.210 nan 0.000 0.408 207 C N 0.572 119.838 119.300 -0.058 0.000 2.411 207 C HA -0.143 4.316 4.460 -0.000 0.000 0.279 207 C C 2.711 177.653 174.990 -0.080 0.000 1.288 207 C CA 0.612 59.616 59.018 -0.024 0.000 1.764 207 C CB -0.923 26.910 27.740 0.154 0.000 1.974 207 C HN 0.434 nan 8.230 nan 0.000 0.498 208 I N 0.778 121.329 120.570 -0.031 0.000 2.142 208 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 208 I C 2.539 178.637 176.117 -0.031 0.000 1.078 208 I CA 1.685 62.992 61.300 0.012 0.000 1.343 208 I CB -0.672 37.373 38.000 0.075 0.000 1.046 208 I HN 0.406 nan 8.210 nan 0.000 0.405 209 E N 0.584 120.769 120.200 -0.025 0.000 2.097 209 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 209 E C 2.087 178.587 176.600 -0.167 0.000 1.000 209 E CA 1.299 57.681 56.400 -0.030 0.000 0.804 209 E CB -0.068 29.647 29.700 0.025 0.000 0.740 209 E HN 0.428 nan 8.360 nan 0.000 0.454 210 E N 0.070 120.052 120.200 -0.364 0.000 2.208 210 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 210 E C 1.907 178.132 176.600 -0.624 0.000 0.988 210 E CA 0.797 56.825 56.400 -0.621 0.000 0.828 210 E CB -0.079 28.944 29.700 -1.128 0.000 0.763 210 E HN 0.252 nan 8.360 nan 0.000 0.478 211 A N 1.169 123.715 122.820 -0.457 0.000 1.840 211 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 211 A C 2.594 180.172 177.584 -0.009 0.000 1.198 211 A CA 1.154 53.161 52.037 -0.050 0.000 0.608 211 A CB -0.872 18.205 19.000 0.129 0.000 0.839 211 A HN 0.093 nan 8.150 nan 0.000 0.443 212 V N 0.675 120.577 119.914 -0.020 0.000 2.226 212 V HA -0.431 3.689 4.120 -0.000 0.000 0.254 212 V C 2.495 178.576 176.094 -0.021 0.000 1.065 212 V CA 2.744 65.044 62.300 -0.001 0.000 1.039 212 V CB -0.848 30.979 31.823 0.006 0.000 0.653 212 V HN 0.618 nan 8.190 nan 0.000 0.450 213 K N -0.587 119.776 120.400 -0.062 0.000 2.144 213 K HA -0.262 4.057 4.320 -0.000 0.000 0.209 213 K C 2.132 178.701 176.600 -0.052 0.000 1.047 213 K CA 1.600 57.848 56.287 -0.065 0.000 0.927 213 K CB -0.245 32.191 32.500 -0.106 0.000 0.716 213 K HN 0.365 nan 8.250 nan 0.000 0.454 214 K N 0.537 120.905 120.400 -0.053 0.000 2.186 214 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 214 K C 1.527 178.148 176.600 0.035 0.000 1.052 214 K CA 0.730 56.995 56.287 -0.036 0.000 0.965 214 K CB 0.196 32.662 32.500 -0.056 0.000 0.746 214 K HN -0.008 nan 8.250 nan 0.000 0.457 215 K N 0.187 120.616 120.400 0.048 0.000 2.505 215 K HA 0.047 4.367 4.320 -0.000 0.000 0.192 215 K C 0.685 177.307 176.600 0.037 0.000 1.025 215 K CA 0.453 56.774 56.287 0.057 0.000 1.086 215 K CB 0.056 32.595 32.500 0.065 0.000 0.840 215 K HN 0.387 nan 8.250 nan 0.000 0.514 216 G N 2.313 111.126 108.800 0.021 0.000 2.143 216 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 216 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 216 G C 0.147 175.054 174.900 0.012 0.000 0.991 216 G CA 0.629 45.737 45.100 0.014 0.000 0.689 216 G HN 0.471 nan 8.290 nan 0.000 0.522 217 I N -1.643 118.934 120.570 0.013 0.000 2.648 217 I HA 0.791 4.961 4.170 -0.000 0.000 0.304 217 I C 0.065 176.184 176.117 0.005 0.000 1.009 217 I CA -1.453 59.854 61.300 0.012 0.000 1.114 217 I CB 1.307 39.321 38.000 0.022 0.000 1.293 217 I HN -0.039 nan 8.210 nan 0.000 0.449 218 K N 4.384 124.786 120.400 0.002 0.000 2.090 218 K HA 0.272 4.592 4.320 -0.000 0.000 0.250 218 K C 0.637 177.237 176.600 -0.001 0.000 1.004 218 K CA -0.683 55.601 56.287 -0.004 0.000 0.919 218 K CB 1.586 34.080 32.500 -0.010 0.000 1.045 218 K HN 0.629 nan 8.250 nan 0.000 0.471 219 L N 1.686 122.905 121.223 -0.007 0.000 2.005 219 L HA -0.240 4.100 4.340 -0.000 0.000 0.207 219 L C 1.924 178.780 176.870 -0.022 0.000 1.072 219 L CA 1.860 56.698 54.840 -0.004 0.000 0.744 219 L CB -0.269 41.783 42.059 -0.011 0.000 0.895 219 L HN 0.679 nan 8.230 nan 0.000 0.433 220 Q N -0.609 119.168 119.800 -0.039 0.000 2.291 220 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 220 Q C 1.346 177.329 176.000 -0.027 0.000 0.976 220 Q CA 1.824 57.598 55.803 -0.049 0.000 0.875 220 Q CB -0.680 28.022 28.738 -0.059 0.000 0.927 220 Q HN 0.582 nan 8.270 nan 0.000 0.450 221 N N 0.054 118.746 118.700 -0.013 0.000 2.353 221 N HA 0.256 4.995 4.740 -0.000 0.000 0.185 221 N C -0.260 175.256 175.510 0.011 0.000 1.098 221 N CA 0.102 53.151 53.050 -0.002 0.000 0.872 221 N CB 0.307 38.794 38.487 -0.000 0.000 0.970 221 N HN 0.262 nan 8.380 nan 0.000 0.467 222 A N 1.787 124.617 122.820 0.017 0.000 2.407 222 A HA 0.333 4.653 4.320 -0.000 0.000 0.248 222 A C 0.030 177.640 177.584 0.042 0.000 1.082 222 A CA -0.234 51.823 52.037 0.034 0.000 0.785 222 A CB 0.343 19.369 19.000 0.043 0.000 1.020 222 A HN 0.235 nan 8.150 nan 0.000 0.489 223 R N 2.100 122.633 120.500 0.055 0.000 2.409 223 R HA 0.595 4.935 4.340 -0.000 0.000 0.313 223 R C -1.465 174.885 176.300 0.083 0.000 0.953 223 R CA -0.640 55.498 56.100 0.063 0.000 0.849 223 R CB 1.311 31.647 30.300 0.060 0.000 1.171 223 R HN 0.486 nan 8.270 nan 0.000 0.458 224 I N 5.042 125.666 120.570 0.091 0.000 2.406 224 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 224 I C -0.377 175.809 176.117 0.115 0.000 0.999 224 I CA -1.826 59.537 61.300 0.104 0.000 1.124 224 I CB 1.710 39.778 38.000 0.114 0.000 1.289 224 I HN 0.692 nan 8.210 nan 0.000 0.441 225 I N 8.191 128.831 120.570 0.117 0.000 2.342 225 I HA 0.345 4.514 4.170 -0.000 0.000 0.291 225 I C -0.148 176.036 176.117 0.112 0.000 1.010 225 I CA -0.323 61.049 61.300 0.119 0.000 1.308 225 I CB 1.076 39.140 38.000 0.107 0.000 1.400 225 I HN 0.324 nan 8.210 nan 0.000 0.488 226 I N 6.346 126.991 120.570 0.125 0.000 2.495 226 I HA 0.219 4.389 4.170 -0.000 0.000 0.277 226 I C -0.090 176.116 176.117 0.149 0.000 1.045 226 I CA -0.379 61.009 61.300 0.147 0.000 1.135 226 I CB 1.070 39.189 38.000 0.198 0.000 1.241 226 I HN 0.600 nan 8.210 nan 0.000 0.469 227 Q N 4.119 123.984 119.800 0.108 0.000 2.332 227 Q HA 0.439 4.779 4.340 -0.000 0.000 0.263 227 Q C 0.475 176.543 176.000 0.113 0.000 0.979 227 Q CA 0.447 56.304 55.803 0.089 0.000 0.885 227 Q CB 1.183 29.956 28.738 0.058 0.000 1.218 227 Q HN 0.865 nan 8.270 nan 0.000 0.405 228 G N 2.272 111.145 108.800 0.121 0.000 2.850 228 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.686 228 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.686 228 G C -0.843 174.211 174.900 0.256 0.000 1.164 228 G CA -0.521 44.664 45.100 0.142 0.000 0.826 228 G HN 0.610 nan 8.290 nan 0.000 0.586 229 F N 3.020 122.981 119.950 0.018 0.000 2.777 229 F HA 0.503 5.030 4.527 -0.000 0.000 0.361 229 F C 1.248 177.059 175.800 0.019 0.000 1.254 229 F CA 0.336 58.347 58.000 0.019 0.000 1.181 229 F CB 0.214 39.218 39.000 0.007 0.000 1.082 229 F HN 0.844 nan 8.300 nan 0.000 0.510 230 G N 0.209 109.023 108.800 0.024 0.000 2.714 230 G HA2 -0.003 3.956 3.960 -0.000 0.000 0.197 230 G HA3 -0.003 3.956 3.960 -0.000 0.000 0.197 230 G C 0.990 175.851 174.900 -0.064 0.000 1.449 230 G CA -0.074 45.018 45.100 -0.013 0.000 1.065 230 G HN 0.125 nan 8.290 nan 0.000 0.575 231 N N -0.047 118.633 118.700 -0.034 0.000 2.104 231 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 231 N C 2.450 177.950 175.510 -0.017 0.000 1.024 231 N CA 1.500 54.534 53.050 -0.027 0.000 0.853 231 N CB -0.475 37.997 38.487 -0.025 0.000 1.008 231 N HN 0.429 nan 8.380 nan 0.000 0.424 232 A N 0.204 123.012 122.820 -0.020 0.000 1.828 232 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 232 A C 2.266 179.865 177.584 0.025 0.000 1.203 232 A CA 2.054 54.085 52.037 -0.010 0.000 0.614 232 A CB -1.415 17.580 19.000 -0.010 0.000 0.844 232 A HN 0.386 nan 8.150 nan 0.000 0.445 233 G N -0.781 108.025 108.800 0.010 0.000 2.598 233 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.215 233 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.215 233 G C 1.751 176.600 174.900 -0.085 0.000 1.131 233 G CA 1.572 46.685 45.100 0.023 0.000 0.785 233 G HN 0.797 nan 8.290 nan 0.000 0.539 234 S N 0.166 115.746 115.700 -0.200 0.000 2.371 234 S HA 0.012 4.482 4.470 -0.000 0.000 0.221 234 S C 2.053 176.602 174.600 -0.084 0.000 1.036 234 S CA 0.716 58.711 58.200 -0.342 0.000 0.965 234 S CB -0.580 62.379 63.200 -0.400 0.000 0.845 234 S HN 0.239 nan 8.310 nan 0.000 0.475 235 F N 2.833 122.722 119.950 -0.101 0.000 2.087 235 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 235 F C 1.803 177.627 175.800 0.039 0.000 1.100 235 F CA 1.401 59.385 58.000 -0.026 0.000 1.226 235 F CB -0.299 38.684 39.000 -0.029 0.000 0.983 235 F HN 0.127 nan 8.300 nan 0.000 0.479 236 L N 0.335 121.704 121.223 0.244 0.000 2.056 236 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 236 L C 2.802 179.768 176.870 0.160 0.000 1.078 236 L CA 1.677 56.638 54.840 0.202 0.000 0.749 236 L CB -2.542 39.626 42.059 0.181 0.000 0.901 236 L HN 0.266 nan 8.230 nan 0.000 0.433 237 A N 0.101 122.973 122.820 0.086 0.000 1.940 237 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 237 A C 2.490 180.108 177.584 0.057 0.000 1.176 237 A CA 2.076 54.166 52.037 0.088 0.000 0.631 237 A CB -0.434 18.607 19.000 0.069 0.000 0.814 237 A HN 0.438 nan 8.150 nan 0.000 0.446 238 K N -1.247 119.148 120.400 -0.008 0.000 1.973 238 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 238 K C 1.833 178.426 176.600 -0.012 0.000 1.045 238 K CA 1.567 57.839 56.287 -0.025 0.000 0.937 238 K CB -0.516 31.915 32.500 -0.115 0.000 0.721 238 K HN 0.303 nan 8.250 nan 0.000 0.438 239 F N 1.529 121.339 119.950 -0.232 0.000 2.082 239 F HA -0.342 4.185 4.527 -0.000 0.000 0.298 239 F C 1.959 177.720 175.800 -0.064 0.000 1.091 239 F CA 1.979 59.858 58.000 -0.201 0.000 1.230 239 F CB -0.190 38.665 39.000 -0.242 0.000 0.983 239 F HN 0.118 nan 8.300 nan 0.000 0.485 240 M N -0.490 119.091 119.600 -0.031 0.000 2.175 240 M HA -0.206 4.274 4.480 -0.000 0.000 0.264 240 M C 2.354 178.600 176.300 -0.089 0.000 1.063 240 M CA 1.751 56.995 55.300 -0.093 0.000 1.119 240 M CB -1.860 30.818 32.600 0.129 0.000 1.377 240 M HN 0.428 nan 8.290 nan 0.000 0.415 241 H N 0.497 119.499 119.070 -0.114 0.000 2.270 241 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 241 H C 1.192 176.434 175.328 -0.143 0.000 1.077 241 H CA 1.736 57.730 56.048 -0.091 0.000 1.294 241 H CB 0.252 29.988 29.762 -0.043 0.000 1.371 241 H HN 0.258 nan 8.280 nan 0.000 0.491 242 D N 0.291 120.595 120.400 -0.160 0.000 2.265 242 D HA -0.105 4.534 4.640 -0.000 0.000 0.208 242 D C 1.717 177.843 176.300 -0.290 0.000 0.977 242 D CA 0.983 54.845 54.000 -0.230 0.000 0.871 242 D CB -0.275 40.415 40.800 -0.184 0.000 0.925 242 D HN 0.417 nan 8.370 nan 0.000 0.485 243 A N -0.576 122.011 122.820 -0.388 0.000 2.251 243 A HA 0.448 4.768 4.320 -0.000 0.000 0.209 243 A C 1.761 179.206 177.584 -0.232 0.000 1.187 243 A CA 0.880 52.693 52.037 -0.374 0.000 0.823 243 A CB -0.142 18.505 19.000 -0.587 0.000 0.846 243 A HN 0.230 nan 8.150 nan 0.000 0.486 244 G N -2.139 106.535 108.800 -0.211 0.000 2.141 244 G HA2 0.109 4.069 3.960 -0.000 0.000 0.242 244 G HA3 0.109 4.069 3.960 -0.000 0.000 0.242 244 G C 0.377 175.218 174.900 -0.099 0.000 0.982 244 G CA 0.343 45.348 45.100 -0.158 0.000 0.662 244 G HN 1.523 nan 8.290 nan 0.000 0.527 245 A N -0.443 122.331 122.820 -0.077 0.000 2.256 245 A HA 0.815 5.135 4.320 -0.000 0.000 0.318 245 A C 0.327 177.934 177.584 0.038 0.000 1.103 245 A CA -0.366 51.661 52.037 -0.017 0.000 0.860 245 A CB 0.715 19.711 19.000 -0.006 0.000 1.182 245 A HN 0.371 nan 8.150 nan 0.000 0.501 246 K N 0.770 121.196 120.400 0.044 0.000 2.262 246 K HA 0.413 4.733 4.320 -0.000 0.000 0.282 246 K C -1.020 175.620 176.600 0.068 0.000 1.066 246 K CA -0.380 55.942 56.287 0.058 0.000 0.901 246 K CB 1.415 33.932 32.500 0.027 0.000 1.089 246 K HN 0.308 nan 8.250 nan 0.000 0.476 247 V N 5.270 125.232 119.914 0.081 0.000 2.071 247 V HA -0.003 4.117 4.120 -0.000 0.000 0.254 247 V C 1.346 177.466 176.094 0.042 0.000 1.456 247 V CA -0.049 62.296 62.300 0.075 0.000 1.383 247 V CB -0.793 31.077 31.823 0.077 0.000 1.433 247 V HN 0.752 nan 8.190 nan 0.000 0.499 248 I N 2.578 123.172 120.570 0.040 0.000 2.423 248 I HA -0.001 4.169 4.170 -0.000 0.000 0.254 248 I C 1.449 177.597 176.117 0.052 0.000 1.151 248 I CA 1.139 62.437 61.300 -0.004 0.000 1.421 248 I CB -0.182 37.839 38.000 0.035 0.000 1.079 248 I HN 0.633 nan 8.210 nan 0.000 0.431 249 G N -0.386 108.485 108.800 0.117 0.000 2.732 249 G HA2 0.607 4.567 3.960 -0.000 0.000 0.295 249 G HA3 0.607 4.567 3.960 -0.000 0.000 0.295 249 G C -1.366 173.580 174.900 0.078 0.000 1.456 249 G CA -0.211 44.974 45.100 0.142 0.000 1.050 249 G HN -0.107 nan 8.290 nan 0.000 0.525 250 I N 0.897 121.469 120.570 0.003 0.000 2.846 250 I HA 0.850 5.020 4.170 -0.000 0.000 0.307 250 I C 0.255 176.306 176.117 -0.109 0.000 1.053 250 I CA -0.669 60.578 61.300 -0.088 0.000 1.050 250 I CB 2.392 40.176 38.000 -0.360 0.000 1.239 250 I HN 0.554 nan 8.210 nan 0.000 0.439 251 S N 2.390 118.028 115.700 -0.104 0.000 2.587 251 S HA 0.774 5.243 4.470 -0.000 0.000 0.269 251 S C -2.203 172.396 174.600 -0.002 0.000 1.154 251 S CA -0.572 57.594 58.200 -0.056 0.000 0.824 251 S CB 1.338 64.539 63.200 0.002 0.000 1.118 251 S HN 0.789 nan 8.310 nan 0.000 0.462 252 D N 1.172 121.572 120.400 -0.002 0.000 2.946 252 D HA 0.536 5.175 4.640 -0.000 0.000 0.337 252 D C 1.305 177.617 176.300 0.020 0.000 1.332 252 D CA -0.016 54.004 54.000 0.034 0.000 0.935 252 D CB 0.484 41.301 40.800 0.028 0.000 1.440 252 D HN 0.816 nan 8.370 nan 0.000 0.540 253 A N 0.703 123.538 122.820 0.024 0.000 1.863 253 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 253 A C 1.704 179.291 177.584 0.005 0.000 1.233 253 A CA 2.635 54.681 52.037 0.015 0.000 0.655 253 A CB -1.597 17.413 19.000 0.017 0.000 0.839 253 A HN 0.677 nan 8.150 nan 0.000 0.454 254 N N -1.038 117.662 118.700 -0.001 0.000 2.188 254 N HA 0.177 4.917 4.740 -0.000 0.000 0.184 254 N C 1.018 176.523 175.510 -0.008 0.000 1.018 254 N CA 0.660 53.707 53.050 -0.005 0.000 0.858 254 N CB 0.021 38.503 38.487 -0.008 0.000 0.989 254 N HN 0.599 nan 8.380 nan 0.000 0.426 255 G N -0.858 107.933 108.800 -0.015 0.000 2.696 255 G HA2 0.519 4.479 3.960 -0.000 0.000 0.151 255 G HA3 0.519 4.479 3.960 -0.000 0.000 0.151 255 G C -1.559 173.328 174.900 -0.023 0.000 1.197 255 G CA 0.011 45.102 45.100 -0.015 0.000 1.053 255 G HN 0.327 nan 8.290 nan 0.000 0.546 256 G N -0.753 108.033 108.800 -0.023 0.000 2.691 256 G HA2 0.573 4.533 3.960 -0.000 0.000 0.298 256 G HA3 0.573 4.533 3.960 -0.000 0.000 0.298 256 G C -1.329 173.567 174.900 -0.007 0.000 1.471 256 G CA -0.719 44.364 45.100 -0.028 0.000 0.912 256 G HN 0.798 nan 8.290 nan 0.000 0.553 257 L N 1.888 123.096 121.223 -0.025 0.000 2.276 257 L HA 0.471 4.810 4.340 -0.000 0.000 0.286 257 L C -0.906 176.005 176.870 0.068 0.000 1.024 257 L CA -0.997 53.843 54.840 0.001 0.000 0.826 257 L CB 1.306 43.329 42.059 -0.061 0.000 1.211 257 L HN 0.604 nan 8.230 nan 0.000 0.422 258 Y N 4.338 124.621 120.300 -0.028 0.000 2.334 258 Y HA 0.447 4.997 4.550 -0.000 0.000 0.336 258 Y C -0.638 175.258 175.900 -0.005 0.000 0.960 258 Y CA -0.549 57.543 58.100 -0.013 0.000 1.164 258 Y CB 1.190 39.646 38.460 -0.006 0.000 1.155 258 Y HN 0.526 nan 8.280 nan 0.000 0.478 259 N N 8.512 126.932 118.700 -0.467 0.000 2.573 259 N HA 0.337 5.077 4.740 -0.000 0.000 0.262 259 N C -2.517 172.692 175.510 -0.501 0.000 1.029 259 N CA -2.368 50.428 53.050 -0.423 0.000 0.882 259 N CB 2.145 40.525 38.487 -0.179 0.000 1.204 259 N HN 0.380 nan 8.380 nan 0.000 0.519 260 P HA -0.033 nan 4.420 nan 0.000 0.234 260 P C 0.132 177.336 177.300 -0.159 0.000 1.162 260 P CA 0.957 63.854 63.100 -0.338 0.000 0.759 260 P CB 0.496 32.068 31.700 -0.214 0.000 0.813 261 D N -1.112 119.203 120.400 -0.142 0.000 2.262 261 D HA 0.185 4.825 4.640 -0.000 0.000 0.212 261 D C 1.232 177.499 176.300 -0.054 0.000 0.964 261 D CA 1.097 55.052 54.000 -0.075 0.000 0.875 261 D CB 0.004 40.768 40.800 -0.060 0.000 0.996 261 D HN 0.124 nan 8.370 nan 0.000 0.497 262 G N 0.355 109.112 108.800 -0.072 0.000 2.764 262 G HA2 0.064 4.024 3.960 -0.000 0.000 0.678 262 G HA3 0.064 4.024 3.960 -0.000 0.000 0.678 262 G C -1.228 173.659 174.900 -0.021 0.000 1.341 262 G CA -0.959 44.124 45.100 -0.029 0.000 0.836 262 G HN 0.018 nan 8.290 nan 0.000 0.632 263 L N 1.259 122.471 121.223 -0.019 0.000 2.421 263 L HA 0.512 4.852 4.340 -0.000 0.000 0.263 263 L C 0.918 177.778 176.870 -0.016 0.000 1.122 263 L CA -0.424 54.404 54.840 -0.019 0.000 0.804 263 L CB 1.131 43.169 42.059 -0.034 0.000 1.150 263 L HN 0.602 nan 8.230 nan 0.000 0.457 264 D N 1.348 121.764 120.400 0.026 0.000 2.845 264 D HA 0.092 4.731 4.640 -0.000 0.000 0.235 264 D C 1.422 177.725 176.300 0.006 0.000 1.158 264 D CA -0.056 53.984 54.000 0.065 0.000 0.990 264 D CB 0.175 41.092 40.800 0.196 0.000 1.094 264 D HN 0.250 nan 8.370 nan 0.000 0.486 265 I N 1.769 122.196 120.570 -0.239 0.000 2.143 265 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 265 I C -0.640 175.417 176.117 -0.100 0.000 1.068 265 I CA 1.423 62.567 61.300 -0.261 0.000 1.326 265 I CB -2.244 35.379 38.000 -0.628 0.000 1.028 265 I HN 0.293 nan 8.210 nan 0.000 0.412 266 P HA -0.167 nan 4.420 nan 0.000 0.217 266 P C 1.951 179.309 177.300 0.096 0.000 1.154 266 P CA 1.126 64.257 63.100 0.052 0.000 0.841 266 P CB -0.324 31.446 31.700 0.117 0.000 0.788 267 Y N 1.393 121.696 120.300 0.006 0.000 2.102 267 Y HA -0.168 4.382 4.550 -0.000 0.000 0.280 267 Y C 1.090 177.004 175.900 0.023 0.000 1.178 267 Y CA 1.153 59.260 58.100 0.012 0.000 1.146 267 Y CB -1.498 36.964 38.460 0.003 0.000 0.968 267 Y HN -0.252 nan 8.280 nan 0.000 0.504 268 L N 1.679 122.824 121.223 -0.130 0.000 3.240 268 L HA 0.142 4.481 4.340 -0.000 0.000 0.241 268 L C -0.355 176.519 176.870 0.007 0.000 1.473 268 L CA 0.909 55.669 54.840 -0.133 0.000 1.114 268 L CB -1.763 40.295 42.059 -0.002 0.000 1.479 268 L HN 0.439 nan 8.230 nan 0.000 0.451 287 T N -1.154 113.395 114.554 -0.008 0.000 2.868 287 T HA 0.327 4.676 4.350 -0.000 0.000 0.292 287 T C 0.599 175.291 174.700 -0.014 0.000 1.028 287 T CA 0.004 62.098 62.100 -0.009 0.000 1.059 287 T CB 0.974 69.837 68.868 -0.009 0.000 0.991 287 T HN 0.708 nan 8.240 nan 0.000 0.531 288 N N 0.527 119.221 118.700 -0.010 0.000 2.223 288 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 288 N C 1.501 177.002 175.510 -0.015 0.000 1.016 288 N CA 1.129 54.174 53.050 -0.009 0.000 0.863 288 N CB -0.031 38.455 38.487 -0.001 0.000 0.983 288 N HN 0.680 nan 8.380 nan 0.000 0.429 289 E N 1.099 121.290 120.200 -0.015 0.000 2.152 289 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 289 E C 1.556 178.139 176.600 -0.030 0.000 0.983 289 E CA 0.723 57.113 56.400 -0.017 0.000 0.818 289 E CB 0.025 29.719 29.700 -0.011 0.000 0.758 289 E HN 0.397 nan 8.360 nan 0.000 0.467 290 E N 0.115 120.291 120.200 -0.039 0.000 2.072 290 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 290 E C 1.921 178.459 176.600 -0.103 0.000 0.985 290 E CA 0.608 56.969 56.400 -0.065 0.000 0.801 290 E CB -0.107 29.554 29.700 -0.065 0.000 0.750 290 E HN 0.111 nan 8.360 nan 0.000 0.452 291 L N 1.345 122.513 121.223 -0.091 0.000 2.042 291 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 291 L C 2.003 178.818 176.870 -0.093 0.000 1.076 291 L CA 1.591 56.364 54.840 -0.112 0.000 0.749 291 L CB -0.390 41.644 42.059 -0.041 0.000 0.893 291 L HN 0.127 nan 8.230 nan 0.000 0.432 292 L N -0.862 120.331 121.223 -0.050 0.000 2.191 292 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 292 L C 2.108 178.955 176.870 -0.038 0.000 1.103 292 L CA 1.296 56.120 54.840 -0.028 0.000 0.769 292 L CB -0.639 41.412 42.059 -0.013 0.000 0.908 292 L HN 0.429 nan 8.230 nan 0.000 0.438 293 E N -0.420 119.743 120.200 -0.061 0.000 2.452 293 E HA 0.010 4.360 4.350 -0.000 0.000 0.197 293 E C 0.461 177.003 176.600 -0.097 0.000 1.022 293 E CA -0.225 56.141 56.400 -0.057 0.000 0.890 293 E CB 0.378 30.052 29.700 -0.044 0.000 0.918 293 E HN 0.190 nan 8.360 nan 0.000 0.496 294 K N 1.872 122.161 120.400 -0.185 0.000 2.494 294 K HA -0.038 4.282 4.320 -0.000 0.000 0.273 294 K C -0.310 176.204 176.600 -0.144 0.000 0.970 294 K CA 0.233 56.329 56.287 -0.319 0.000 0.963 294 K CB 0.353 32.371 32.500 -0.803 0.000 0.913 294 K HN -0.118 nan 8.250 nan 0.000 0.502 295 D N 0.698 121.057 120.400 -0.068 0.000 2.351 295 D HA 0.303 4.943 4.640 -0.000 0.000 0.251 295 D C -0.680 175.699 176.300 0.133 0.000 1.137 295 D CA -0.122 53.908 54.000 0.051 0.000 0.879 295 D CB 0.271 41.117 40.800 0.078 0.000 1.181 295 D HN 0.571 nan 8.370 nan 0.000 0.448 296 C N 2.015 121.375 119.300 0.099 0.000 3.253 296 C HA 0.425 4.885 4.460 -0.000 0.000 0.362 296 C C 0.341 175.377 174.990 0.077 0.000 1.487 296 C CA -0.606 58.477 59.018 0.108 0.000 1.179 296 C CB 0.718 28.537 27.740 0.132 0.000 1.660 296 C HN 0.529 nan 8.230 nan 0.000 0.438 297 D N 0.551 120.997 120.400 0.075 0.000 2.197 297 D HA 0.269 4.909 4.640 -0.000 0.000 0.212 297 D C 0.324 176.666 176.300 0.070 0.000 0.963 297 D CA 1.417 55.457 54.000 0.066 0.000 0.864 297 D CB 0.170 41.007 40.800 0.061 0.000 1.009 297 D HN 0.643 nan 8.370 nan 0.000 0.479 298 I N 1.445 122.061 120.570 0.077 0.000 2.436 298 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 298 I C -0.759 175.407 176.117 0.081 0.000 1.010 298 I CA -0.595 60.754 61.300 0.081 0.000 1.098 298 I CB 2.900 40.954 38.000 0.090 0.000 1.266 298 I HN -0.147 nan 8.210 nan 0.000 0.434 299 L N 7.467 128.734 121.223 0.073 0.000 2.356 299 L HA 0.664 5.004 4.340 -0.000 0.000 0.277 299 L C -1.359 175.551 176.870 0.068 0.000 0.996 299 L CA -0.675 54.206 54.840 0.068 0.000 0.822 299 L CB 1.941 44.030 42.059 0.050 0.000 1.256 299 L HN 0.322 nan 8.230 nan 0.000 0.413 300 V N 6.217 126.175 119.914 0.074 0.000 2.380 300 V HA 0.404 4.524 4.120 -0.000 0.000 0.286 300 V C -2.181 173.953 176.094 0.066 0.000 1.015 300 V CA -1.325 61.019 62.300 0.073 0.000 0.834 300 V CB 1.532 33.408 31.823 0.088 0.000 1.009 300 V HN 0.673 nan 8.190 nan 0.000 0.428 301 P HA 0.704 nan 4.420 nan 0.000 0.293 301 P C -0.671 176.655 177.300 0.043 0.000 1.304 301 P CA -0.369 62.757 63.100 0.044 0.000 0.767 301 P CB 1.011 32.729 31.700 0.029 0.000 1.247 302 A N -1.332 121.509 122.820 0.036 0.000 2.569 302 A HA 0.669 4.989 4.320 -0.000 0.000 0.290 302 A C 0.804 178.396 177.584 0.013 0.000 1.136 302 A CA -0.058 51.996 52.037 0.028 0.000 0.710 302 A CB 0.532 19.559 19.000 0.044 0.000 1.303 302 A HN 0.544 nan 8.150 nan 0.000 0.413 303 A N 0.266 123.087 122.820 0.001 0.000 1.742 303 A HA -0.278 4.041 4.320 -0.000 0.000 0.355 303 A C 0.970 178.546 177.584 -0.015 0.000 5.205 303 A CA 2.268 54.298 52.037 -0.012 0.000 1.025 303 A CB -2.188 16.808 19.000 -0.007 0.000 0.587 303 A HN 1.144 nan 8.150 nan 0.000 0.479 304 I N 0.149 120.716 120.570 -0.006 0.000 2.779 304 I HA 0.281 4.451 4.170 -0.000 0.000 0.285 304 I C 0.948 177.060 176.117 -0.008 0.000 1.134 304 I CA 0.481 61.776 61.300 -0.008 0.000 1.398 304 I CB 1.079 39.079 38.000 -0.001 0.000 1.404 304 I HN 0.470 nan 8.210 nan 0.000 0.587 305 S N 3.751 119.444 115.700 -0.011 0.000 2.722 305 S HA 0.327 4.796 4.470 -0.000 0.000 0.292 305 S C 0.456 175.053 174.600 -0.005 0.000 1.135 305 S CA -0.469 57.725 58.200 -0.011 0.000 1.003 305 S CB 0.937 64.127 63.200 -0.017 0.000 1.067 305 S HN 0.687 nan 8.310 nan 0.000 0.546 306 N N 0.725 119.423 118.700 -0.003 0.000 2.741 306 N HA -0.155 4.585 4.740 -0.000 0.000 0.251 306 N C 0.590 176.101 175.510 0.001 0.000 1.112 306 N CA 0.562 53.612 53.050 -0.000 0.000 0.750 306 N CB -0.732 37.756 38.487 0.001 0.000 1.119 306 N HN 0.513 nan 8.380 nan 0.000 0.561 307 Q N 0.165 119.966 119.800 0.001 0.000 2.124 307 Q HA 0.109 4.448 4.340 -0.000 0.000 0.202 307 Q C 1.094 177.095 176.000 0.001 0.000 0.977 307 Q CA 1.045 56.849 55.803 0.003 0.000 0.850 307 Q CB 0.334 29.076 28.738 0.006 0.000 0.901 307 Q HN 0.617 nan 8.270 nan 0.000 0.429 308 I N 2.161 122.730 120.570 -0.000 0.000 2.330 308 I HA 0.116 4.286 4.170 -0.000 0.000 0.286 308 I C 0.415 176.528 176.117 -0.006 0.000 1.025 308 I CA -0.399 60.899 61.300 -0.004 0.000 1.197 308 I CB 1.316 39.312 38.000 -0.007 0.000 1.358 308 I HN 0.025 nan 8.210 nan 0.000 0.467 309 T N 2.110 116.662 114.554 -0.004 0.000 2.876 309 T HA 0.530 4.880 4.350 -0.000 0.000 0.277 309 T C 1.059 175.756 174.700 -0.006 0.000 0.997 309 T CA -0.263 61.836 62.100 -0.002 0.000 0.966 309 T CB 1.591 70.461 68.868 0.004 0.000 1.312 309 T HN 0.452 nan 8.240 nan 0.000 0.598 310 A N -0.453 122.367 122.820 0.001 0.000 2.208 310 A HA 0.145 4.465 4.320 -0.000 0.000 0.209 310 A C 2.202 179.810 177.584 0.039 0.000 1.161 310 A CA 0.464 52.505 52.037 0.007 0.000 0.782 310 A CB -0.761 18.248 19.000 0.016 0.000 0.816 310 A HN 0.753 nan 8.150 nan 0.000 0.477 311 K N 0.812 121.230 120.400 0.029 0.000 2.001 311 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 311 K C 1.284 177.905 176.600 0.035 0.000 1.048 311 K CA 1.904 58.212 56.287 0.034 0.000 0.932 311 K CB -0.324 32.188 32.500 0.020 0.000 0.715 311 K HN 0.612 nan 8.250 nan 0.000 0.437 312 N N 0.079 118.789 118.700 0.017 0.000 2.409 312 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 312 N C 1.576 177.088 175.510 0.003 0.000 1.032 312 N CA 0.545 53.602 53.050 0.010 0.000 0.898 312 N CB 0.080 38.567 38.487 -0.000 0.000 0.971 312 N HN 0.228 nan 8.380 nan 0.000 0.441 313 A N 0.390 123.199 122.820 -0.019 0.000 1.933 313 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 313 A C 1.551 179.059 177.584 -0.128 0.000 1.175 313 A CA 1.412 53.396 52.037 -0.089 0.000 0.628 313 A CB -0.615 18.296 19.000 -0.148 0.000 0.814 313 A HN 0.382 nan 8.150 nan 0.000 0.444 314 H N -0.818 118.251 119.070 -0.002 0.000 2.512 314 H HA 0.059 4.615 4.556 -0.000 0.000 0.279 314 H C 1.433 176.759 175.328 -0.003 0.000 0.999 314 H CA 0.980 57.027 56.048 -0.002 0.000 1.283 314 H CB 0.273 30.034 29.762 -0.002 0.000 1.421 314 H HN 0.446 nan 8.280 nan 0.000 0.554 315 N N 0.105 118.863 118.700 0.096 0.000 2.356 315 N HA 0.005 4.745 4.740 -0.000 0.000 0.178 315 N C 0.111 175.634 175.510 0.021 0.000 1.075 315 N CA 0.062 53.143 53.050 0.052 0.000 0.889 315 N CB 0.449 38.957 38.487 0.035 0.000 0.999 315 N HN 0.152 nan 8.380 nan 0.000 0.464 316 I N 1.750 122.327 120.570 0.012 0.000 2.752 316 I HA -0.149 4.021 4.170 -0.000 0.000 0.289 316 I C 1.347 177.470 176.117 0.010 0.000 1.197 316 I CA 0.887 62.189 61.300 0.002 0.000 1.432 316 I CB 0.596 38.594 38.000 -0.004 0.000 1.359 316 I HN 0.068 nan 8.210 nan 0.000 0.571 317 Q N 4.964 124.769 119.800 0.009 0.000 2.140 317 Q HA 0.350 4.690 4.340 -0.000 0.000 0.227 317 Q C 0.197 176.215 176.000 0.029 0.000 0.798 317 Q CA -0.248 55.566 55.803 0.018 0.000 0.987 317 Q CB 0.816 29.561 28.738 0.012 0.000 1.161 317 Q HN 0.789 nan 8.270 nan 0.000 0.480 318 A N 0.668 123.507 122.820 0.032 0.000 2.498 318 A HA 0.115 4.435 4.320 -0.000 0.000 0.239 318 A C 0.948 178.558 177.584 0.044 0.000 1.068 318 A CA 0.259 52.323 52.037 0.045 0.000 0.766 318 A CB 0.719 19.748 19.000 0.048 0.000 1.003 318 A HN 0.129 nan 8.150 nan 0.000 0.497 319 S N 0.674 116.405 115.700 0.052 0.000 2.558 319 S HA 0.274 4.744 4.470 -0.000 0.000 0.217 319 S C 0.261 174.902 174.600 0.067 0.000 0.975 319 S CA 0.229 58.462 58.200 0.055 0.000 0.912 319 S CB -0.527 62.708 63.200 0.058 0.000 0.776 319 S HN 0.534 nan 8.310 nan 0.000 0.526 320 I N 1.669 122.282 120.570 0.071 0.000 2.534 320 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 320 I C -1.361 174.803 176.117 0.077 0.000 1.094 320 I CA -0.661 60.691 61.300 0.087 0.000 1.055 320 I CB 2.260 40.320 38.000 0.100 0.000 1.225 320 I HN -0.206 nan 8.210 nan 0.000 0.435 321 V N 6.997 126.953 119.914 0.070 0.000 2.370 321 V HA 0.425 4.545 4.120 -0.000 0.000 0.283 321 V C -0.091 176.045 176.094 0.069 0.000 1.023 321 V CA -0.719 61.617 62.300 0.059 0.000 0.857 321 V CB 1.805 33.650 31.823 0.037 0.000 0.985 321 V HN 0.373 nan 8.190 nan 0.000 0.443 322 V N 4.420 124.377 119.914 0.072 0.000 2.357 322 V HA 0.321 4.441 4.120 -0.000 0.000 0.284 322 V C 0.209 176.336 176.094 0.055 0.000 1.018 322 V CA -0.706 61.640 62.300 0.076 0.000 0.841 322 V CB 1.442 33.318 31.823 0.088 0.000 0.991 322 V HN 0.929 nan 8.190 nan 0.000 0.437 323 E N 3.872 124.098 120.200 0.043 0.000 2.159 323 E HA 0.093 4.443 4.350 -0.000 0.000 0.272 323 E C 0.840 177.455 176.600 0.025 0.000 1.138 323 E CA -0.257 56.160 56.400 0.028 0.000 0.915 323 E CB 1.037 30.748 29.700 0.018 0.000 1.028 323 E HN 0.484 nan 8.360 nan 0.000 0.423 324 R N 4.071 124.585 120.500 0.024 0.000 2.057 324 R HA -0.030 4.309 4.340 -0.000 0.000 0.229 324 R C 0.431 176.728 176.300 -0.006 0.000 1.136 324 R CA 1.772 57.880 56.100 0.014 0.000 0.952 324 R CB -0.079 30.235 30.300 0.023 0.000 0.848 324 R HN 0.509 nan 8.270 nan 0.000 0.430 325 A N -0.591 122.224 122.820 -0.008 0.000 2.468 325 A HA 0.411 4.731 4.320 -0.000 0.000 0.277 325 A C -0.965 176.600 177.584 -0.031 0.000 1.203 325 A CA -0.623 51.398 52.037 -0.026 0.000 0.932 325 A CB 0.357 19.341 19.000 -0.026 0.000 1.438 325 A HN 0.489 nan 8.150 nan 0.000 0.468 326 N N -1.059 117.610 118.700 -0.051 0.000 2.438 326 N HA 0.422 5.162 4.740 -0.000 0.000 0.282 326 N C 0.596 176.074 175.510 -0.054 0.000 1.037 326 N CA 0.659 53.669 53.050 -0.067 0.000 0.942 326 N CB 0.701 39.119 38.487 -0.115 0.000 1.136 326 N HN 1.315 nan 8.380 nan 0.000 0.481 327 G N 3.665 112.441 108.800 -0.040 0.000 2.176 327 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.252 327 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.252 327 G C -1.473 173.420 174.900 -0.012 0.000 1.024 327 G CA -0.035 45.050 45.100 -0.024 0.000 0.755 327 G HN 0.629 nan 8.290 nan 0.000 0.507 328 P HA 0.026 nan 4.420 nan 0.000 0.218 328 P C 0.766 178.066 177.300 -0.000 0.000 1.152 328 P CA 1.267 64.366 63.100 -0.002 0.000 0.826 328 P CB 0.090 31.792 31.700 0.003 0.000 0.790 329 T N 1.345 115.899 114.554 0.001 0.000 2.806 329 T HA 0.334 4.684 4.350 -0.000 0.000 0.290 329 T C 0.555 175.256 174.700 0.001 0.000 0.966 329 T CA -0.357 61.742 62.100 -0.002 0.000 1.060 329 T CB 0.957 69.821 68.868 -0.006 0.000 0.927 329 T HN 0.173 nan 8.240 nan 0.000 0.485 330 T N 0.352 114.906 114.554 -0.001 0.000 2.766 330 T HA 0.220 4.570 4.350 -0.000 0.000 0.295 330 T C 1.554 176.257 174.700 0.006 0.000 1.024 330 T CA -0.667 61.436 62.100 0.005 0.000 1.018 330 T CB 0.248 69.117 68.868 0.002 0.000 1.002 330 T HN 0.243 nan 8.240 nan 0.000 0.532 331 I N 0.983 121.562 120.570 0.016 0.000 2.226 331 I HA -0.108 4.061 4.170 -0.000 0.000 0.245 331 I C 2.404 178.521 176.117 -0.000 0.000 1.100 331 I CA 1.421 62.732 61.300 0.018 0.000 1.374 331 I CB -0.772 37.247 38.000 0.031 0.000 1.057 331 I HN 0.709 nan 8.210 nan 0.000 0.413 332 D N 0.846 121.244 120.400 -0.003 0.000 2.103 332 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 332 D C 2.306 178.587 176.300 -0.033 0.000 0.978 332 D CA 1.574 55.566 54.000 -0.013 0.000 0.829 332 D CB -0.189 40.608 40.800 -0.005 0.000 0.981 332 D HN 0.358 nan 8.370 nan 0.000 0.464 333 A N 0.997 123.798 122.820 -0.031 0.000 1.997 333 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 333 A C 2.319 179.867 177.584 -0.059 0.000 1.172 333 A CA 2.136 54.144 52.037 -0.048 0.000 0.645 333 A CB -0.881 18.101 19.000 -0.030 0.000 0.813 333 A HN 0.233 nan 8.150 nan 0.000 0.454 334 T N -0.505 114.022 114.554 -0.044 0.000 2.942 334 T HA -0.032 4.318 4.350 -0.000 0.000 0.265 334 T C 1.812 176.478 174.700 -0.057 0.000 1.062 334 T CA 1.257 63.328 62.100 -0.048 0.000 1.139 334 T CB -0.059 68.784 68.868 -0.043 0.000 0.883 334 T HN 0.579 nan 8.240 nan 0.000 0.468 335 K N 1.123 121.492 120.400 -0.052 0.000 1.973 335 K HA 0.006 4.326 4.320 -0.000 0.000 0.212 335 K C 2.191 178.749 176.600 -0.069 0.000 1.047 335 K CA 1.239 57.496 56.287 -0.050 0.000 0.937 335 K CB -0.502 31.977 32.500 -0.034 0.000 0.721 335 K HN 0.233 nan 8.250 nan 0.000 0.440 336 I N 1.576 122.082 120.570 -0.106 0.000 2.091 336 I HA -0.379 3.791 4.170 -0.000 0.000 0.240 336 I C 2.462 178.480 176.117 -0.164 0.000 1.046 336 I CA 1.516 62.698 61.300 -0.197 0.000 1.306 336 I CB -0.405 37.372 38.000 -0.371 0.000 1.018 336 I HN 0.153 nan 8.210 nan 0.000 0.404 337 L N 0.225 121.368 121.223 -0.133 0.000 1.971 337 L HA -0.310 4.030 4.340 -0.000 0.000 0.215 337 L C 2.363 179.199 176.870 -0.056 0.000 1.072 337 L CA 2.228 57.017 54.840 -0.084 0.000 0.758 337 L CB -0.722 41.301 42.059 -0.061 0.000 0.889 337 L HN 0.366 nan 8.230 nan 0.000 0.433 338 N N -0.563 118.104 118.700 -0.055 0.000 2.223 338 N HA -0.203 4.537 4.740 -0.000 0.000 0.185 338 N C 1.736 177.224 175.510 -0.038 0.000 1.016 338 N CA 0.941 53.963 53.050 -0.047 0.000 0.863 338 N CB 0.070 38.523 38.487 -0.058 0.000 0.983 338 N HN 0.198 nan 8.380 nan 0.000 0.429 339 E N 0.250 120.427 120.200 -0.038 0.000 2.118 339 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 339 E C 0.762 177.358 176.600 -0.007 0.000 0.992 339 E CA 1.085 57.473 56.400 -0.019 0.000 0.804 339 E CB -0.165 29.528 29.700 -0.011 0.000 0.741 339 E HN 0.680 nan 8.360 nan 0.000 0.458 340 R N -1.109 119.384 120.500 -0.011 0.000 3.135 340 R HA 0.457 4.797 4.340 -0.000 0.000 0.343 340 R C 0.892 177.196 176.300 0.007 0.000 1.227 340 R CA 0.435 56.539 56.100 0.007 0.000 1.227 340 R CB -0.101 30.211 30.300 0.021 0.000 1.436 340 R HN 0.041 nan 8.270 nan 0.000 0.595 341 G N 0.078 108.880 108.800 0.004 0.000 2.245 341 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 341 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 341 G C 0.210 175.125 174.900 0.026 0.000 0.985 341 G CA 0.257 45.366 45.100 0.016 0.000 0.625 341 G HN 0.317 nan 8.290 nan 0.000 0.536 342 V N 1.864 121.789 119.914 0.018 0.000 2.479 342 V HA 0.388 4.508 4.120 -0.000 0.000 0.281 342 V C 0.842 176.958 176.094 0.035 0.000 1.031 342 V CA -0.211 62.106 62.300 0.029 0.000 1.038 342 V CB 1.400 33.233 31.823 0.015 0.000 0.981 342 V HN 0.418 nan 8.190 nan 0.000 0.478 343 L N 7.350 128.615 121.223 0.070 0.000 2.342 343 L HA 0.301 4.641 4.340 -0.000 0.000 0.285 343 L C -0.258 176.663 176.870 0.085 0.000 1.095 343 L CA 0.383 55.280 54.840 0.096 0.000 0.843 343 L CB 0.530 42.699 42.059 0.183 0.000 1.201 343 L HN 0.542 nan 8.230 nan 0.000 0.445 344 L N 7.325 128.571 121.223 0.039 0.000 2.257 344 L HA 0.390 4.730 4.340 -0.000 0.000 0.290 344 L C -0.856 176.025 176.870 0.018 0.000 1.044 344 L CA -0.380 54.474 54.840 0.025 0.000 0.810 344 L CB 1.540 43.593 42.059 -0.010 0.000 1.193 344 L HN 0.308 nan 8.230 nan 0.000 0.425 345 V N 8.306 128.255 119.914 0.059 0.000 2.353 345 V HA 0.312 4.432 4.120 -0.000 0.000 0.264 345 V C -1.880 174.233 176.094 0.032 0.000 1.049 345 V CA -1.370 60.969 62.300 0.064 0.000 0.896 345 V CB 0.924 32.852 31.823 0.175 0.000 1.025 345 V HN 0.698 nan 8.190 nan 0.000 0.475 346 P HA 0.143 nan 4.420 nan 0.000 0.274 346 P C 0.468 177.784 177.300 0.027 0.000 1.231 346 P CA -0.158 62.940 63.100 -0.004 0.000 0.790 346 P CB 1.234 32.907 31.700 -0.046 0.000 0.951 347 D N 1.920 122.337 120.400 0.028 0.000 2.123 347 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 347 D C 1.679 178.003 176.300 0.040 0.000 0.992 347 D CA 1.085 55.099 54.000 0.024 0.000 0.833 347 D CB -0.564 40.236 40.800 0.000 0.000 0.954 347 D HN 0.347 nan 8.370 nan 0.000 0.455 348 I N -0.439 120.180 120.570 0.082 0.000 2.399 348 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 348 I C 1.881 178.056 176.117 0.096 0.000 1.146 348 I CA 0.786 62.163 61.300 0.130 0.000 1.412 348 I CB 0.050 38.225 38.000 0.293 0.000 1.076 348 I HN 0.179 nan 8.210 nan 0.000 0.432 349 L N 0.597 121.862 121.223 0.070 0.000 2.130 349 L HA 0.190 4.530 4.340 -0.000 0.000 0.200 349 L C 2.503 179.412 176.870 0.065 0.000 1.075 349 L CA 1.915 56.792 54.840 0.063 0.000 0.768 349 L CB -1.073 41.013 42.059 0.045 0.000 0.933 349 L HN 0.108 nan 8.230 nan 0.000 0.451 350 A N -0.523 122.335 122.820 0.065 0.000 1.986 350 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 350 A C 2.276 179.875 177.584 0.023 0.000 1.171 350 A CA 2.131 54.203 52.037 0.058 0.000 0.640 350 A CB -1.062 17.968 19.000 0.051 0.000 0.811 350 A HN 0.686 nan 8.150 nan 0.000 0.451 351 S N -1.415 114.294 115.700 0.014 0.000 2.556 351 S HA 0.488 4.958 4.470 -0.000 0.000 0.216 351 S C 1.592 176.185 174.600 -0.013 0.000 0.970 351 S CA 0.669 58.862 58.200 -0.012 0.000 0.912 351 S CB -0.002 63.184 63.200 -0.023 0.000 0.790 351 S HN 0.786 nan 8.310 nan 0.000 0.504 352 A N 1.683 124.507 122.820 0.006 0.000 2.125 352 A HA 0.254 4.574 4.320 -0.000 0.000 0.219 352 A C 2.201 179.770 177.584 -0.025 0.000 1.156 352 A CA 1.134 53.171 52.037 0.000 0.000 0.671 352 A CB -1.552 17.458 19.000 0.018 0.000 0.794 352 A HN 0.662 nan 8.150 nan 0.000 0.459 353 G N -0.002 108.782 108.800 -0.027 0.000 2.503 353 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.221 353 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.221 353 G C 1.498 176.363 174.900 -0.059 0.000 1.131 353 G CA 1.328 46.403 45.100 -0.041 0.000 0.756 353 G HN 0.677 nan 8.290 nan 0.000 0.572 354 G N 0.072 108.840 108.800 -0.053 0.000 2.459 354 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 354 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 354 G C 1.795 176.667 174.900 -0.047 0.000 1.183 354 G CA 1.260 46.328 45.100 -0.053 0.000 0.776 354 G HN 0.431 nan 8.290 nan 0.000 0.552 355 V N 0.833 120.724 119.914 -0.038 0.000 2.407 355 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 355 V C 3.023 179.097 176.094 -0.033 0.000 1.055 355 V CA 2.909 65.198 62.300 -0.018 0.000 1.049 355 V CB -0.683 31.138 31.823 -0.004 0.000 0.662 355 V HN 0.433 nan 8.190 nan 0.000 0.455 356 T N -0.167 114.321 114.554 -0.111 0.000 2.708 356 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 356 T C 1.835 176.251 174.700 -0.473 0.000 1.037 356 T CA 1.760 63.696 62.100 -0.273 0.000 1.146 356 T CB -0.272 68.424 68.868 -0.286 0.000 0.865 356 T HN 0.382 nan 8.240 nan 0.000 0.435 357 V N 2.152 121.910 119.914 -0.259 0.000 2.759 357 V HA -0.138 3.982 4.120 -0.000 0.000 0.256 357 V C 2.765 178.869 176.094 0.018 0.000 1.080 357 V CA 1.766 64.008 62.300 -0.096 0.000 1.101 357 V CB -0.803 31.046 31.823 0.043 0.000 0.698 357 V HN 0.653 nan 8.190 nan 0.000 0.477 358 S N -0.180 115.532 115.700 0.021 0.000 2.371 358 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 358 S C 2.073 176.795 174.600 0.203 0.000 1.029 358 S CA 1.366 59.614 58.200 0.079 0.000 0.978 358 S CB -0.652 62.568 63.200 0.034 0.000 0.833 358 S HN 0.630 nan 8.310 nan 0.000 0.466 359 Y N 1.876 122.239 120.300 0.106 0.000 2.128 359 Y HA -0.089 4.460 4.550 -0.000 0.000 0.284 359 Y C 1.766 177.874 175.900 0.347 0.000 1.154 359 Y CA 1.568 59.803 58.100 0.225 0.000 1.149 359 Y CB -0.869 37.576 38.460 -0.025 0.000 0.976 359 Y HN 0.253 nan 8.280 nan 0.000 0.505 360 F N 1.189 121.116 119.950 -0.039 0.000 2.126 360 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 360 F C 2.628 178.223 175.800 -0.342 0.000 1.096 360 F CA 1.534 59.397 58.000 -0.229 0.000 1.255 360 F CB -1.391 37.649 39.000 0.068 0.000 0.997 360 F HN 0.279 nan 8.300 nan 0.000 0.479 361 E N -0.786 119.453 120.200 0.065 0.000 2.070 361 E HA -0.316 4.034 4.350 -0.000 0.000 0.197 361 E C 2.276 178.896 176.600 0.033 0.000 1.004 361 E CA 1.899 58.307 56.400 0.014 0.000 0.805 361 E CB -0.574 29.173 29.700 0.079 0.000 0.744 361 E HN 0.494 nan 8.360 nan 0.000 0.451 362 W N 0.429 121.684 121.300 -0.075 0.000 2.381 362 W HA -0.169 4.491 4.660 -0.000 0.000 0.301 362 W C 1.961 178.405 176.519 -0.124 0.000 1.205 362 W CA 1.446 58.774 57.345 -0.029 0.000 1.285 362 W CB -0.340 29.202 29.460 0.138 0.000 1.133 362 W HN -0.080 nan 8.180 nan 0.000 0.521 363 V N 1.198 121.013 119.914 -0.166 0.000 2.287 363 V HA -0.384 3.735 4.120 -0.000 0.000 0.248 363 V C 2.286 178.077 176.094 -0.506 0.000 1.053 363 V CA 2.519 64.575 62.300 -0.406 0.000 1.027 363 V CB -1.141 30.506 31.823 -0.294 0.000 0.646 363 V HN 0.293 nan 8.190 nan 0.000 0.447 364 Q N -0.177 119.219 119.800 -0.674 0.000 2.170 364 Q HA -0.188 4.151 4.340 -0.000 0.000 0.203 364 Q C 2.181 177.773 176.000 -0.680 0.000 0.976 364 Q CA 1.539 56.821 55.803 -0.869 0.000 0.858 364 Q CB -0.265 27.808 28.738 -1.109 0.000 0.907 364 Q HN 0.650 nan 8.270 nan 0.000 0.433 365 N N 0.661 119.135 118.700 -0.377 0.000 2.120 365 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 365 N C 1.348 176.710 175.510 -0.246 0.000 1.024 365 N CA 0.959 53.900 53.050 -0.181 0.000 0.852 365 N CB -0.376 38.079 38.487 -0.053 0.000 1.003 365 N HN 0.252 nan 8.380 nan 0.000 0.424 366 N N 1.332 119.786 118.700 -0.409 0.000 2.120 366 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 366 N C 1.648 177.016 175.510 -0.237 0.000 1.024 366 N CA 0.926 53.744 53.050 -0.387 0.000 0.852 366 N CB -0.221 37.916 38.487 -0.584 0.000 1.003 366 N HN 0.481 nan 8.380 nan 0.000 0.424 367 Q N -0.724 118.932 119.800 -0.240 0.000 2.187 367 Q HA 0.103 4.443 4.340 -0.000 0.000 0.199 367 Q C 0.737 176.671 176.000 -0.110 0.000 0.957 367 Q CA 0.701 56.415 55.803 -0.148 0.000 0.857 367 Q CB 0.193 28.870 28.738 -0.102 0.000 0.929 367 Q HN 0.460 nan 8.270 nan 0.000 0.453 368 G N 0.636 109.334 108.800 -0.171 0.000 2.160 368 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.251 368 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.251 368 G C -0.638 174.216 174.900 -0.076 0.000 1.008 368 G CA 0.499 45.552 45.100 -0.078 0.000 0.724 368 G HN 0.367 nan 8.290 nan 0.000 0.514 369 Y N -0.325 119.646 120.300 -0.548 0.000 2.421 369 Y HA 0.643 5.193 4.550 -0.000 0.000 0.339 369 Y C -0.801 174.652 175.900 -0.745 0.000 0.996 369 Y CA -1.884 55.980 58.100 -0.392 0.000 1.046 369 Y CB 1.292 39.676 38.460 -0.128 0.000 1.226 369 Y HN 0.145 nan 8.280 nan 0.000 0.445 370 Y N 4.199 124.158 120.300 -0.567 0.000 2.352 370 Y HA 0.389 4.939 4.550 -0.000 0.000 0.339 370 Y C -0.853 174.890 175.900 -0.261 0.000 0.992 370 Y CA -0.921 56.923 58.100 -0.426 0.000 1.100 370 Y CB 1.014 39.307 38.460 -0.278 0.000 1.192 370 Y HN 0.486 nan 8.280 nan 0.000 0.458 371 W N 1.780 123.007 121.300 -0.122 0.000 2.381 371 W HA 0.434 5.094 4.660 -0.000 0.000 0.329 371 W C 0.294 176.783 176.519 -0.051 0.000 1.157 371 W CA -1.761 55.520 57.345 -0.107 0.000 1.240 371 W CB 0.988 30.390 29.460 -0.096 0.000 1.199 371 W HN 0.539 nan 8.180 nan 0.000 0.579 372 S N -0.108 115.697 115.700 0.175 0.000 2.584 372 S HA -0.010 4.460 4.470 -0.000 0.000 0.270 372 S C 1.134 175.805 174.600 0.118 0.000 1.346 372 S CA -0.077 58.185 58.200 0.103 0.000 1.018 372 S CB 1.232 64.468 63.200 0.060 0.000 0.899 372 S HN 0.568 nan 8.310 nan 0.000 0.542 373 E N 1.052 121.306 120.200 0.089 0.000 2.108 373 E HA -0.295 4.054 4.350 -0.000 0.000 0.203 373 E C 1.570 178.222 176.600 0.087 0.000 1.022 373 E CA 2.257 58.710 56.400 0.089 0.000 0.823 373 E CB -0.229 29.511 29.700 0.067 0.000 0.744 373 E HN 0.830 nan 8.360 nan 0.000 0.456 374 E N 0.353 120.591 120.200 0.062 0.000 2.072 374 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 374 E C 1.968 178.581 176.600 0.022 0.000 0.985 374 E CA 1.537 57.963 56.400 0.043 0.000 0.801 374 E CB -0.089 29.627 29.700 0.027 0.000 0.750 374 E HN 0.407 nan 8.360 nan 0.000 0.452 375 E N 0.259 120.462 120.200 0.005 0.000 2.077 375 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 375 E C 2.112 178.677 176.600 -0.058 0.000 0.989 375 E CA 1.181 57.533 56.400 -0.080 0.000 0.800 375 E CB -0.083 29.523 29.700 -0.158 0.000 0.746 375 E HN 0.051 nan 8.360 nan 0.000 0.452 376 V N 1.647 121.614 119.914 0.089 0.000 2.295 376 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 376 V C 2.416 178.620 176.094 0.184 0.000 1.049 376 V CA 1.887 64.298 62.300 0.186 0.000 1.024 376 V CB -0.836 31.166 31.823 0.297 0.000 0.648 376 V HN 0.342 nan 8.190 nan 0.000 0.447 377 A N 0.053 122.957 122.820 0.140 0.000 1.892 377 A HA -0.328 3.992 4.320 -0.000 0.000 0.218 377 A C 2.336 179.984 177.584 0.108 0.000 1.188 377 A CA 2.329 54.443 52.037 0.128 0.000 0.631 377 A CB -0.595 18.465 19.000 0.100 0.000 0.822 377 A HN 0.716 nan 8.150 nan 0.000 0.447 378 E N 0.013 120.246 120.200 0.055 0.000 2.072 378 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 378 E C 1.880 178.495 176.600 0.026 0.000 0.985 378 E CA 1.471 57.885 56.400 0.023 0.000 0.801 378 E CB -0.224 29.461 29.700 -0.024 0.000 0.750 378 E HN 0.641 nan 8.360 nan 0.000 0.452 379 K N 0.753 121.142 120.400 -0.018 0.000 2.148 379 K HA -0.018 4.301 4.320 -0.000 0.000 0.204 379 K C 2.305 179.100 176.600 0.325 0.000 1.050 379 K CA 0.796 57.083 56.287 -0.001 0.000 0.942 379 K CB -0.150 32.095 32.500 -0.426 0.000 0.724 379 K HN 0.212 nan 8.250 nan 0.000 0.446 380 L N 1.635 123.109 121.223 0.419 0.000 2.083 380 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 380 L C 2.570 179.564 176.870 0.207 0.000 1.083 380 L CA 1.535 56.610 54.840 0.391 0.000 0.752 380 L CB -0.213 42.022 42.059 0.293 0.000 0.899 380 L HN 0.182 nan 8.230 nan 0.000 0.433 381 R N -0.099 120.491 120.500 0.149 0.000 2.062 381 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 381 R C 2.397 178.750 176.300 0.089 0.000 1.128 381 R CA 1.713 57.870 56.100 0.094 0.000 0.960 381 R CB -0.729 29.612 30.300 0.069 0.000 0.855 381 R HN 0.424 nan 8.270 nan 0.000 0.432 382 S N 0.335 116.092 115.700 0.095 0.000 2.399 382 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 382 S C 2.036 176.701 174.600 0.109 0.000 1.022 382 S CA 1.148 59.398 58.200 0.083 0.000 0.983 382 S CB -0.427 62.812 63.200 0.066 0.000 0.803 382 S HN 0.182 nan 8.310 nan 0.000 0.480 383 V N 1.865 121.872 119.914 0.156 0.000 2.307 383 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 383 V C 2.797 178.955 176.094 0.106 0.000 1.045 383 V CA 1.968 64.354 62.300 0.143 0.000 1.024 383 V CB -0.629 31.296 31.823 0.169 0.000 0.651 383 V HN 0.490 nan 8.190 nan 0.000 0.449 384 M N -0.659 119.001 119.600 0.101 0.000 2.175 384 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 384 M C 2.223 178.594 176.300 0.118 0.000 1.063 384 M CA 1.501 56.860 55.300 0.097 0.000 1.119 384 M CB -0.627 32.018 32.600 0.075 0.000 1.377 384 M HN 0.287 nan 8.290 nan 0.000 0.415 385 V N -0.179 119.787 119.914 0.087 0.000 2.295 385 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 385 V C 2.354 178.519 176.094 0.119 0.000 1.049 385 V CA 1.974 64.320 62.300 0.077 0.000 1.024 385 V CB -0.885 30.959 31.823 0.034 0.000 0.648 385 V HN 0.438 nan 8.190 nan 0.000 0.447 386 S N 0.050 115.811 115.700 0.102 0.000 2.382 386 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 386 S C 2.194 176.864 174.600 0.116 0.000 1.027 386 S CA 1.638 59.898 58.200 0.100 0.000 0.991 386 S CB -0.307 62.941 63.200 0.080 0.000 0.823 386 S HN 0.596 nan 8.310 nan 0.000 0.469 387 S N 1.114 116.886 115.700 0.121 0.000 2.368 387 S HA -0.002 4.467 4.470 -0.000 0.000 0.224 387 S C 1.484 176.167 174.600 0.139 0.000 1.029 387 S CA 0.883 59.148 58.200 0.109 0.000 0.988 387 S CB -0.439 62.816 63.200 0.092 0.000 0.838 387 S HN 0.545 nan 8.310 nan 0.000 0.462 388 F N 2.638 122.617 119.950 0.048 0.000 2.069 388 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 388 F C 2.565 178.417 175.800 0.086 0.000 1.113 388 F CA 1.615 59.651 58.000 0.060 0.000 1.214 388 F CB -0.156 38.865 39.000 0.035 0.000 0.978 388 F HN 0.068 nan 8.300 nan 0.000 0.474 389 E N -0.154 120.249 120.200 0.337 0.000 2.038 389 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 389 E C 2.397 179.093 176.600 0.161 0.000 1.000 389 E CA 2.124 58.663 56.400 0.230 0.000 0.803 389 E CB -1.016 28.779 29.700 0.158 0.000 0.750 389 E HN 0.517 nan 8.360 nan 0.000 0.448 390 T N -0.744 113.879 114.554 0.114 0.000 2.915 390 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 390 T C 2.103 176.836 174.700 0.055 0.000 1.071 390 T CA 0.925 63.076 62.100 0.084 0.000 1.132 390 T CB -0.237 68.672 68.868 0.068 0.000 0.878 390 T HN 0.075 nan 8.240 nan 0.000 0.479 391 I N -0.766 119.814 120.570 0.017 0.000 2.406 391 I HA 0.037 4.207 4.170 -0.000 0.000 0.249 391 I C 2.295 178.373 176.117 -0.066 0.000 1.122 391 I CA 1.013 62.286 61.300 -0.045 0.000 1.431 391 I CB -0.425 37.516 38.000 -0.099 0.000 1.087 391 I HN 0.214 nan 8.210 nan 0.000 0.424 392 Y N 1.898 122.077 120.300 -0.203 0.000 2.053 392 Y HA -0.355 4.195 4.550 -0.000 0.000 0.277 392 Y C 2.765 178.636 175.900 -0.049 0.000 1.159 392 Y CA 1.801 59.807 58.100 -0.157 0.000 1.125 392 Y CB -0.119 38.267 38.460 -0.124 0.000 0.969 392 Y HN 0.122 nan 8.280 nan 0.000 0.492 393 Q N -0.570 119.339 119.800 0.182 0.000 2.135 393 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 393 Q C 2.243 178.265 176.000 0.036 0.000 0.981 393 Q CA 2.103 57.976 55.803 0.117 0.000 0.856 393 Q CB -0.915 27.903 28.738 0.133 0.000 0.902 393 Q HN 0.501 nan 8.270 nan 0.000 0.425 394 T N 0.946 115.524 114.554 0.041 0.000 2.857 394 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 394 T C 1.826 176.562 174.700 0.060 0.000 1.048 394 T CA 1.180 63.334 62.100 0.090 0.000 1.139 394 T CB -0.177 68.726 68.868 0.059 0.000 0.874 394 T HN 0.401 nan 8.240 nan 0.000 0.455 395 A N 1.420 124.201 122.820 -0.065 0.000 1.933 395 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 395 A C 2.583 180.090 177.584 -0.128 0.000 1.175 395 A CA 1.814 53.778 52.037 -0.123 0.000 0.628 395 A CB -0.983 17.879 19.000 -0.230 0.000 0.814 395 A HN 0.501 nan 8.150 nan 0.000 0.444 396 A N -0.713 122.001 122.820 -0.177 0.000 1.872 396 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 396 A C 2.481 180.018 177.584 -0.080 0.000 1.187 396 A CA 2.399 54.346 52.037 -0.150 0.000 0.614 396 A CB -1.308 17.600 19.000 -0.154 0.000 0.826 396 A HN 0.743 nan 8.150 nan 0.000 0.442 397 T N -2.604 111.915 114.554 -0.060 0.000 2.951 397 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 397 T C 1.442 175.996 174.700 -0.243 0.000 1.073 397 T CA 1.567 63.588 62.100 -0.131 0.000 1.134 397 T CB -0.565 68.215 68.868 -0.146 0.000 0.884 397 T HN 0.622 nan 8.240 nan 0.000 0.479 398 H N 0.591 119.629 119.070 -0.054 0.000 2.586 398 H HA 0.288 4.844 4.556 -0.000 0.000 0.273 398 H C 0.016 175.309 175.328 -0.058 0.000 0.997 398 H CA -0.086 55.932 56.048 -0.050 0.000 1.177 398 H CB 0.252 29.987 29.762 -0.045 0.000 1.471 398 H HN 0.352 nan 8.280 nan 0.000 0.538 399 K N 0.944 121.351 120.400 0.011 0.000 4.405 399 K HA -0.152 4.168 4.320 -0.000 0.000 0.287 399 K C -0.574 176.017 176.600 -0.015 0.000 0.905 399 K CA 0.545 56.818 56.287 -0.024 0.000 0.867 399 K CB -1.442 31.041 32.500 -0.028 0.000 1.652 399 K HN 0.283 nan 8.250 nan 0.000 0.435 400 V N -2.607 117.286 119.914 -0.036 0.000 3.206 400 V HA 0.696 4.816 4.120 -0.000 0.000 0.305 400 V C -0.030 176.010 176.094 -0.091 0.000 1.257 400 V CA -1.027 61.241 62.300 -0.053 0.000 1.057 400 V CB 2.203 33.996 31.823 -0.050 0.000 1.075 400 V HN 0.411 nan 8.190 nan 0.000 0.443 401 D N 1.256 121.597 120.400 -0.099 0.000 2.393 401 D HA 0.182 4.822 4.640 -0.000 0.000 0.246 401 D C 1.143 177.351 176.300 -0.153 0.000 1.275 401 D CA -0.399 53.528 54.000 -0.121 0.000 0.979 401 D CB 0.387 41.123 40.800 -0.106 0.000 1.101 401 D HN 0.454 nan 8.370 nan 0.000 0.505 402 M N -0.673 118.830 119.600 -0.162 0.000 2.175 402 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 402 M C 2.187 178.357 176.300 -0.217 0.000 1.063 402 M CA 1.169 56.360 55.300 -0.182 0.000 1.119 402 M CB -0.850 31.647 32.600 -0.171 0.000 1.377 402 M HN 0.569 nan 8.290 nan 0.000 0.415 403 R N 0.714 121.064 120.500 -0.250 0.000 2.094 403 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 403 R C 2.250 178.159 176.300 -0.652 0.000 1.137 403 R CA 1.642 57.481 56.100 -0.435 0.000 0.943 403 R CB -0.503 29.560 30.300 -0.395 0.000 0.850 403 R HN 0.298 nan 8.270 nan 0.000 0.433 404 L N 0.101 121.071 121.223 -0.421 0.000 2.083 404 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 404 L C 2.415 179.170 176.870 -0.192 0.000 1.083 404 L CA 1.486 56.151 54.840 -0.291 0.000 0.752 404 L CB -0.289 41.688 42.059 -0.137 0.000 0.899 404 L HN 0.318 nan 8.230 nan 0.000 0.433 405 A N -0.352 122.361 122.820 -0.180 0.000 1.877 405 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 405 A C 2.450 179.977 177.584 -0.094 0.000 1.186 405 A CA 1.750 53.711 52.037 -0.126 0.000 0.620 405 A CB -0.981 17.945 19.000 -0.124 0.000 0.822 405 A HN 0.530 nan 8.150 nan 0.000 0.443 406 A N -1.014 121.733 122.820 -0.123 0.000 1.865 406 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 406 A C 2.143 179.784 177.584 0.094 0.000 1.191 406 A CA 1.601 53.618 52.037 -0.034 0.000 0.623 406 A CB -1.079 17.894 19.000 -0.045 0.000 0.826 406 A HN 0.692 nan 8.150 nan 0.000 0.444 407 Y N -0.842 119.434 120.300 -0.040 0.000 2.165 407 Y HA -0.286 4.264 4.550 -0.000 0.000 0.286 407 Y C 2.745 178.598 175.900 -0.078 0.000 1.155 407 Y CA 1.233 59.288 58.100 -0.076 0.000 1.164 407 Y CB -0.373 38.029 38.460 -0.097 0.000 0.978 407 Y HN 0.270 nan 8.280 nan 0.000 0.513 408 M N -0.455 119.193 119.600 0.079 0.000 2.099 408 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 408 M C 2.552 178.859 176.300 0.012 0.000 1.067 408 M CA 2.131 57.435 55.300 0.007 0.000 1.124 408 M CB -0.519 32.031 32.600 -0.083 0.000 1.353 408 M HN 0.268 nan 8.290 nan 0.000 0.410 409 T N -0.684 113.879 114.554 0.015 0.000 2.821 409 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 409 T C 1.854 176.571 174.700 0.028 0.000 1.046 409 T CA 1.535 63.649 62.100 0.023 0.000 1.139 409 T CB -0.851 68.029 68.868 0.021 0.000 0.871 409 T HN 0.468 nan 8.240 nan 0.000 0.454 410 G N 2.382 111.206 108.800 0.040 0.000 2.649 410 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 410 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 410 G C 1.406 176.311 174.900 0.007 0.000 1.189 410 G CA 1.787 46.906 45.100 0.033 0.000 0.777 410 G HN 0.718 nan 8.290 nan 0.000 0.602 411 I N -0.794 119.772 120.570 -0.007 0.000 3.427 411 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 411 I C 2.280 178.375 176.117 -0.036 0.000 1.249 411 I CA 0.299 61.584 61.300 -0.025 0.000 1.421 411 I CB -0.446 37.526 38.000 -0.047 0.000 1.086 411 I HN 0.140 nan 8.210 nan 0.000 0.448 412 R N 1.904 122.403 120.500 -0.002 0.000 2.096 412 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 412 R C 1.908 178.216 176.300 0.014 0.000 1.139 412 R CA 1.640 57.760 56.100 0.032 0.000 0.952 412 R CB -0.042 30.298 30.300 0.067 0.000 0.854 412 R HN 0.202 nan 8.270 nan 0.000 0.436 413 K N 0.443 120.848 120.400 0.010 0.000 1.991 413 K HA -0.069 4.251 4.320 -0.000 0.000 0.212 413 K C 2.197 178.782 176.600 -0.026 0.000 1.049 413 K CA 1.860 58.151 56.287 0.006 0.000 0.932 413 K CB -0.781 31.719 32.500 -0.000 0.000 0.717 413 K HN 0.131 nan 8.250 nan 0.000 0.441 414 S N 1.248 116.921 115.700 -0.046 0.000 2.383 414 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 414 S C 2.112 176.631 174.600 -0.134 0.000 1.030 414 S CA 1.300 59.451 58.200 -0.081 0.000 1.002 414 S CB -0.317 62.843 63.200 -0.067 0.000 0.829 414 S HN 0.483 nan 8.310 nan 0.000 0.467 415 A N 1.556 124.277 122.820 -0.165 0.000 1.858 415 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 415 A C 2.018 179.480 177.584 -0.203 0.000 1.190 415 A CA 1.534 53.389 52.037 -0.302 0.000 0.617 415 A CB -0.638 17.997 19.000 -0.609 0.000 0.827 415 A HN 0.529 nan 8.150 nan 0.000 0.443 416 E N -0.227 119.933 120.200 -0.067 0.000 2.058 416 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 416 E C 2.334 178.949 176.600 0.024 0.000 0.997 416 E CA 1.113 57.517 56.400 0.007 0.000 0.801 416 E CB -0.340 29.425 29.700 0.109 0.000 0.746 416 E HN 0.604 nan 8.360 nan 0.000 0.450 417 A N 0.882 123.704 122.820 0.003 0.000 1.908 417 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 417 A C 2.333 179.747 177.584 -0.284 0.000 1.181 417 A CA 1.925 53.924 52.037 -0.064 0.000 0.627 417 A CB -0.526 18.403 19.000 -0.118 0.000 0.818 417 A HN 0.147 nan 8.150 nan 0.000 0.445 418 S N -1.148 114.339 115.700 -0.356 0.000 2.383 418 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 418 S C 2.051 176.435 174.600 -0.360 0.000 1.026 418 S CA 1.197 59.066 58.200 -0.552 0.000 0.981 418 S CB -0.271 62.793 63.200 -0.226 0.000 0.818 418 S HN 0.662 nan 8.310 nan 0.000 0.472 419 R N 0.153 120.528 120.500 -0.207 0.000 2.057 419 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 419 R C 1.745 177.950 176.300 -0.158 0.000 1.136 419 R CA 1.290 57.294 56.100 -0.160 0.000 0.952 419 R CB -0.359 29.839 30.300 -0.170 0.000 0.848 419 R HN 0.323 nan 8.270 nan 0.000 0.430 420 F N 1.008 120.881 119.950 -0.129 0.000 2.216 420 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 420 F C 2.273 177.986 175.800 -0.145 0.000 1.085 420 F CA 1.240 59.175 58.000 -0.109 0.000 1.326 420 F CB -0.066 38.875 39.000 -0.099 0.000 1.027 420 F HN -0.034 nan 8.300 nan 0.000 0.497 421 R N -0.171 120.268 120.500 -0.102 0.000 2.313 421 R HA 0.119 4.459 4.340 -0.000 0.000 0.199 421 R C 1.468 177.725 176.300 -0.072 0.000 0.958 421 R CA 0.773 56.747 56.100 -0.209 0.000 1.047 421 R CB -0.507 29.388 30.300 -0.675 0.000 0.955 421 R HN 0.390 nan 8.270 nan 0.000 0.481 422 G N 0.106 108.893 108.800 -0.023 0.000 2.136 422 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.242 422 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.242 422 G C 0.283 175.343 174.900 0.266 0.000 0.989 422 G CA 0.062 45.230 45.100 0.114 0.000 0.682 422 G HN 0.313 nan 8.290 nan 0.000 0.522 423 W N -0.297 121.010 121.300 0.012 0.000 2.523 423 W HA 0.458 5.118 4.660 -0.000 0.000 0.278 423 W C 1.387 177.899 176.519 -0.010 0.000 1.236 423 W CA 0.904 58.247 57.345 -0.003 0.000 1.306 423 W CB -0.649 28.801 29.460 -0.017 0.000 1.101 423 W HN 0.786 nan 8.180 nan 0.000 0.577 424 V N 0.000 120.039 119.914 0.209 0.000 2.409 424 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 424 V CA 0.000 62.369 62.300 0.114 0.000 1.235 424 V CB 0.000 31.878 31.823 0.091 0.000 1.184 424 V HN 0.000 nan 8.190 nan 0.000 0.556